Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_diMethylformamide.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_diMethylformamide.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-11226.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= 11228. 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 24-Dec-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, so lvent=n,n-diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 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=148,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.98668 7.91863 6.65772 F -2.05177 10.78905 2.83724 F 2.37236 9.5436 -0.03424 O 1.07639 8.40195 4.42213 N 1.12284 11.14081 5.09974 N 2.10776 10.8723 5.98548 N 2.77224 12.45647 4.5111 N -0.50054 7.3585 6.48151 N 3.77468 4.29374 12.00677 C 3.06853 11.68621 5.59129 C 1.54227 12.07951 4.22835 C -0.10988 10.39097 5.12725 C -0.06847 9.16751 4.17014 C -1.35833 8.30176 4.35632 C -1.34793 7.08241 3.42347 C -1.48581 7.84803 5.78668 C -2.20364 7.24022 8.02992 C -0.88344 7.01545 7.76129 C 2.99108 4.75929 11.29064 C 0.1153 6.44492 8.6841 C -0.09996 6.43154 10.06647 C 0.83724 5.87803 10.9237 C 2.01676 5.33354 10.4051 C 2.24705 5.35289 9.02604 C 1.30149 5.9052 8.17625 C 0.03784 9.66127 2.73001 C 1.16511 9.36015 1.96849 C 1.2781 9.84802 0.6763 C 0.30095 10.64039 0.09575 C -0.82911 10.94836 0.84478 C -0.93964 10.45776 2.13415 H 4.01745 11.73108 6.10566 H 0.92436 12.44825 3.42189 H 0.97594 8.01768 5.30802 H -2.22224 8.92736 4.11807 H -2.7512 7.02543 8.93521 H -0.99809 6.87564 10.48261 H 0.66725 5.87288 11.99437 H 3.16414 4.93397 8.62763 H 1.47428 5.91853 7.10654 H 1.95248 8.75574 2.39828 H 0.427 11.00597 -0.91608 H -1.62517 11.56374 0.44267 H -0.941 11.04878 4.86713 H -0.23686 10.05339 6.15674 H -0.45396 6.48294 3.60539 H -2.23125 6.46178 3.59314 H -1.3453 7.40135 2.37872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7368 estimate D2E/DX2 ! ! R2 R(1,17) 1.7194 estimate D2E/DX2 ! ! R3 R(2,31) 1.3568 estimate D2E/DX2 ! ! R4 R(3,28) 1.3398 estimate D2E/DX2 ! ! R5 R(4,13) 1.4001 estimate D2E/DX2 ! ! R6 R(4,34) 0.9709 estimate D2E/DX2 ! ! R7 R(5,6) 1.3515 estimate D2E/DX2 ! ! R8 R(5,11) 1.3477 estimate D2E/DX2 ! ! R9 R(5,12) 1.4431 estimate D2E/DX2 ! ! R10 R(6,10) 1.3194 estimate D2E/DX2 ! ! R11 R(7,10) 1.3594 estimate D2E/DX2 ! ! R12 R(7,11) 1.3171 estimate D2E/DX2 ! ! R13 R(8,16) 1.3012 estimate D2E/DX2 ! ! R14 R(8,18) 1.3792 estimate D2E/DX2 ! ! R15 R(9,19) 1.1591 estimate D2E/DX2 ! ! R16 R(10,32) 1.0803 estimate D2E/DX2 ! ! R17 R(11,33) 1.0808 estimate D2E/DX2 ! ! R18 R(12,13) 1.5539 estimate D2E/DX2 ! ! R19 R(12,44) 1.0914 estimate D2E/DX2 ! ! R20 R(12,45) 1.0908 estimate D2E/DX2 ! ! R21 R(13,14) 1.5646 estimate D2E/DX2 ! ! R22 R(13,26) 1.5261 estimate D2E/DX2 ! ! R23 R(14,15) 1.5353 estimate D2E/DX2 ! ! R24 R(14,16) 1.506 estimate D2E/DX2 ! ! R25 R(14,35) 1.0929 estimate D2E/DX2 ! ! R26 R(15,46) 1.0916 estimate D2E/DX2 ! ! R27 R(15,47) 1.0928 estimate D2E/DX2 ! ! R28 R(15,48) 1.0924 estimate D2E/DX2 ! ! R29 R(17,18) 1.3659 estimate D2E/DX2 ! ! R30 R(17,36) 1.0796 estimate D2E/DX2 ! ! R31 R(18,20) 1.4746 estimate D2E/DX2 ! ! R32 R(19,23) 1.4364 estimate D2E/DX2 ! ! R33 R(20,21) 1.3991 estimate D2E/DX2 ! ! R34 R(20,25) 1.3987 estimate D2E/DX2 ! ! R35 R(21,22) 1.3855 estimate D2E/DX2 ! ! R36 R(21,37) 1.0849 estimate D2E/DX2 ! ! R37 R(22,23) 1.3988 estimate D2E/DX2 ! ! R38 R(22,38) 1.0841 estimate D2E/DX2 ! ! R39 R(23,24) 1.3983 estimate D2E/DX2 ! ! R40 R(24,25) 1.3861 estimate D2E/DX2 ! ! R41 R(24,39) 1.0841 estimate D2E/DX2 ! ! R42 R(25,40) 1.0837 estimate D2E/DX2 ! ! R43 R(26,27) 1.3933 estimate D2E/DX2 ! ! R44 R(26,31) 1.3946 estimate D2E/DX2 ! ! R45 R(27,28) 1.3858 estimate D2E/DX2 ! ! R46 R(27,41) 1.0817 estimate D2E/DX2 ! ! R47 R(28,29) 1.3855 estimate D2E/DX2 ! ! R48 R(29,30) 1.3903 estimate D2E/DX2 ! ! R49 R(29,42) 1.0832 estimate D2E/DX2 ! ! R50 R(30,31) 1.384 estimate D2E/DX2 ! ! R51 R(30,43) 1.0836 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.4645 estimate D2E/DX2 ! ! A2 A(13,4,34) 107.2201 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.5914 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.4482 estimate D2E/DX2 ! ! A5 A(11,5,12) 129.7961 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.2569 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.2364 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.2628 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.3548 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.533 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.1109 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.5575 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.8294 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.613 estimate D2E/DX2 ! ! A15 A(5,12,13) 111.9992 estimate D2E/DX2 ! ! A16 A(5,12,44) 109.4375 estimate D2E/DX2 ! ! A17 A(5,12,45) 106.154 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.3674 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.9218 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.8337 estimate D2E/DX2 ! ! A21 A(4,13,12) 109.9649 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.4957 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.845 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.9018 estimate D2E/DX2 ! ! A25 A(12,13,26) 109.1685 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.4108 estimate D2E/DX2 ! ! A27 A(13,14,15) 111.1976 estimate D2E/DX2 ! ! A28 A(13,14,16) 110.4579 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.9974 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.7782 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.118 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.2154 estimate D2E/DX2 ! ! A33 A(14,15,46) 109.9032 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.563 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.442 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.9169 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.5276 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.4366 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.6931 estimate D2E/DX2 ! ! A40 A(1,16,14) 122.4963 estimate D2E/DX2 ! ! A41 A(8,16,14) 123.8075 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.3747 estimate D2E/DX2 ! ! A43 A(1,17,36) 121.1139 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.4926 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.199 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.2681 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.5282 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.1856 estimate D2E/DX2 ! ! A49 A(18,20,25) 119.7661 estimate D2E/DX2 ! ! A50 A(21,20,25) 119.0483 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.7361 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.1611 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.0904 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.7696 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.4577 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.7699 estimate D2E/DX2 ! ! A57 A(19,23,22) 119.9356 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.1219 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.9422 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.8556 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.7633 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.381 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.6435 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.2688 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.0871 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.1449 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.6252 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.1923 estimate D2E/DX2 ! ! A69 A(26,27,28) 119.9672 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.5067 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.5215 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7584 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.9301 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.3114 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.3055 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.1547 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.5397 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.2305 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.5349 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.2346 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.5088 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.4953 estimate D2E/DX2 ! ! A83 A(26,31,30) 122.9929 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8883 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1833 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0749 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 179.3093 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.4966 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.0535 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 66.7602 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -54.7361 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -174.8808 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.4676 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 176.2479 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.5952 estimate D2E/DX2 ! ! D11 D(6,5,11,33) 179.4925 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -175.8594 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 4.2283 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -92.7233 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 144.5502 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 27.2519 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 82.1002 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -40.6263 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -157.9246 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.2092 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.3926 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1311 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.7259 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.4285 estimate D2E/DX2 ! ! D25 D(10,7,11,33) -179.6633 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.37 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.745 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.7765 estimate D2E/DX2 ! ! D29 D(16,8,18,20) -179.9639 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 51.8066 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 173.657 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -65.11 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 174.0039 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -64.1457 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 57.0873 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -65.9419 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 55.9085 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 177.1415 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -58.443 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 63.7009 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -178.1356 estimate D2E/DX2 ! ! D42 D(12,13,14,15) -179.9766 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -57.8327 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 60.3308 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 59.5386 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -178.3176 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -60.1541 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -2.4554 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.8369 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 116.4224 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -61.2853 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -122.6546 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.6377 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.2282 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.4982 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.4817 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.3089 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 54.9612 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 174.9812 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.2521 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.4779 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 56.5422 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 135.3158 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -45.3628 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -101.7098 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 77.6116 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 17.2858 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -163.3928 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.8166 estimate D2E/DX2 ! ! D70 D(1,17,18,20) 179.9873 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.5973 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.5988 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 161.7576 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -18.2597 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -19.0829 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 160.8998 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.1869 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.1039 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.7959 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 177.9132 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.389 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.3439 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.5941 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.673 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.4188 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.8066 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.304 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 1.0837 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9733 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1676 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.5813 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.2244 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8283 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.071 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.3664 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.7344 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.019 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.7497 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8796 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.1489 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -177.835 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 1.3836 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.0055 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.2132 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -1.685 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 177.6732 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.4564 estimate D2E/DX2 ! ! D108 D(27,26,31,30) -0.0983 estimate D2E/DX2 ! ! D109 D(26,27,28,3) 179.9959 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.1097 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.7852 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.1009 estimate D2E/DX2 ! ! D113 D(3,28,29,30) -179.9954 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.1119 estimate D2E/DX2 ! ! D115 D(27,28,29,30) -0.1094 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.7741 estimate D2E/DX2 ! ! D117 D(28,29,30,31) 0.0062 estimate D2E/DX2 ! ! D118 D(28,29,30,43) 179.9896 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.8756 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.1078 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.469 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.0987 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.5148 estimate D2E/DX2 ! ! D124 D(43,30,31,26) -179.885 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.986681 7.918630 6.657718 2 9 0 -2.051766 10.789049 2.837238 3 9 0 2.372357 9.543602 -0.034237 4 8 0 1.076394 8.401949 4.422133 5 7 0 1.122841 11.140815 5.099742 6 7 0 2.107756 10.872295 5.985475 7 7 0 2.772242 12.456473 4.511103 8 7 0 -0.500541 7.358497 6.481505 9 7 0 3.774680 4.293739 12.006769 10 6 0 3.068526 11.686205 5.591288 11 6 0 1.542270 12.079513 4.228348 12 6 0 -0.109883 10.390973 5.127253 13 6 0 -0.068473 9.167511 4.170142 14 6 0 -1.358325 8.301756 4.356324 15 6 0 -1.347927 7.082411 3.423471 16 6 0 -1.485809 7.848027 5.786684 17 6 0 -2.203641 7.240220 8.029919 18 6 0 -0.883435 7.015446 7.761287 19 6 0 2.991083 4.759291 11.290640 20 6 0 0.115298 6.444922 8.684101 21 6 0 -0.099955 6.431538 10.066465 22 6 0 0.837237 5.878034 10.923702 23 6 0 2.016759 5.333535 10.405104 24 6 0 2.247049 5.352893 9.026041 25 6 0 1.301490 5.905201 8.176250 26 6 0 0.037836 9.661275 2.730010 27 6 0 1.165111 9.360154 1.968486 28 6 0 1.278101 9.848019 0.676303 29 6 0 0.300947 10.640395 0.095749 30 6 0 -0.829108 10.948358 0.844784 31 6 0 -0.939638 10.457756 2.134154 32 1 0 4.017447 11.731083 6.105662 33 1 0 0.924364 12.448251 3.421890 34 1 0 0.975941 8.017683 5.308025 35 1 0 -2.222237 8.927363 4.118070 36 1 0 -2.751200 7.025430 8.935208 37 1 0 -0.998089 6.875644 10.482606 38 1 0 0.667253 5.872883 11.994368 39 1 0 3.164142 4.933972 8.627633 40 1 0 1.474281 5.918527 7.106544 41 1 0 1.952479 8.755740 2.398280 42 1 0 0.427000 11.005968 -0.916075 43 1 0 -1.625165 11.563741 0.442672 44 1 0 -0.941003 11.048780 4.867126 45 1 0 -0.236858 10.053389 6.156745 46 1 0 -0.453964 6.482942 3.605393 47 1 0 -2.231248 6.461783 3.593141 48 1 0 -1.345301 7.401346 2.378720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.869234 0.000000 3 F 8.725943 5.419352 0.000000 4 O 4.662619 4.242113 4.779344 0.000000 5 N 5.449581 3.914178 5.519975 2.821825 0.000000 6 N 5.927001 5.217274 6.170281 3.100057 1.351549 7 N 7.639710 5.371516 5.413395 4.395791 2.190428 8 N 2.554543 5.239816 7.448699 2.795806 4.341724 9 N 9.352443 12.657678 13.210352 9.037967 10.080760 10 C 7.210924 5.882777 6.059862 4.015202 2.079605 11 C 6.612578 4.064182 5.028869 3.712017 1.347740 12 C 4.090326 3.028786 5.789692 2.420881 1.443131 13 C 4.032825 2.887814 4.876054 1.400109 2.485420 14 C 2.845126 2.995849 5.893827 2.437668 3.843060 15 C 3.720905 3.818144 5.643910 2.935275 5.038375 16 C 1.736750 4.203469 7.186344 2.955286 4.256688 17 C 1.719397 6.291358 9.553844 5.012421 5.904749 18 C 2.541112 6.312791 8.818274 4.112575 5.303549 19 C 8.196283 11.543323 12.309561 8.006958 9.085229 20 C 3.987520 7.599567 9.523946 4.787278 5.992844 21 C 4.707885 8.663671 10.854559 6.093012 6.952759 22 C 6.081529 9.892184 11.656303 6.978377 7.854740 23 C 6.764616 10.177825 11.261925 6.789359 7.916467 24 C 6.291573 9.291549 9.983305 5.644745 7.083764 25 C 4.974761 7.975045 9.044159 4.514179 6.075234 26 C 5.254656 2.376933 3.620069 2.351124 2.996983 27 C 6.426839 3.625571 2.345633 2.635605 3.602403 28 C 7.595277 4.079607 1.339751 4.020329 4.611100 29 C 7.827895 3.615677 2.347465 4.932500 5.095672 30 C 6.901056 2.343106 3.604913 4.786707 4.685276 31 C 5.576753 1.356802 4.062869 3.677713 3.676289 32 H 7.993583 6.957397 6.722332 4.750494 3.120743 33 H 6.803258 3.457184 4.741148 4.170870 2.136345 34 H 4.187345 4.790852 5.728714 0.970853 3.133515 35 H 2.837557 2.266157 6.223480 3.354025 4.129479 36 H 2.457686 7.199950 10.632167 6.075617 6.830475 37 H 4.435323 8.653128 11.361421 6.585015 7.187855 38 H 6.783520 10.743127 12.691292 7.993892 8.688759 39 H 7.114870 9.747630 9.843963 5.837104 7.425485 40 H 4.909383 7.374413 8.058440 3.678554 5.605627 41 H 6.575627 4.512317 2.591170 2.233534 3.697943 42 H 8.862687 4.503187 2.588545 5.974872 6.057428 43 H 7.332623 2.552662 4.504285 5.755993 5.423901 44 H 4.145945 2.328454 6.104693 3.357622 2.078950 45 H 3.517058 3.854116 6.737666 2.731440 2.036795 46 H 4.218121 4.656779 5.531965 2.586822 5.139569 47 H 3.476308 4.396457 6.621832 3.923260 5.950891 48 H 4.612107 3.490826 4.922662 3.322853 5.242072 6 7 8 9 10 6 N 0.000000 7 N 2.263832 0.000000 8 N 4.404093 6.370475 0.000000 9 N 9.072597 11.127449 7.628814 0.000000 10 C 1.319436 1.359374 5.679770 9.813542 0.000000 11 C 2.205594 1.317149 5.615851 11.229682 2.083688 12 C 2.426137 3.598969 3.344028 9.979671 3.463414 13 C 3.307219 4.359265 2.966751 9.996810 4.266642 14 C 4.612540 5.860650 2.478291 10.046952 5.707595 15 C 5.733134 6.858519 3.185256 10.377418 6.737908 16 C 4.701002 6.402802 1.301218 8.887922 5.959174 17 C 5.996654 8.021893 2.304805 7.761276 7.315015 18 C 5.193844 7.316587 1.379179 6.865118 6.491755 19 C 8.142104 10.259465 6.486531 1.159139 8.970549 20 C 5.554647 7.785371 2.462784 5.390620 6.764473 21 C 6.422522 8.683974 3.724468 4.831952 7.594604 22 C 7.137433 9.388372 4.869757 3.508788 8.194397 23 C 7.086555 9.276112 5.082509 2.595533 8.039618 24 C 6.303034 8.433347 4.248101 3.512863 7.251427 25 C 5.488313 7.649548 2.869067 4.835944 6.574531 26 C 4.043413 4.296790 4.434676 11.350449 4.633825 27 C 4.394468 4.316823 5.210410 11.543203 4.707249 28 C 5.470354 4.872595 6.562138 12.863219 5.544513 29 C 6.164999 5.375945 7.224342 13.936257 6.241327 30 C 5.920951 5.355934 6.690866 13.786542 6.185893 31 C 4.928603 4.839712 5.357021 12.557405 5.433805 32 H 2.097351 2.149266 6.298649 9.497162 1.080299 33 H 3.233577 2.145019 6.107143 12.178691 3.143952 34 H 3.144639 4.854342 1.997894 8.159281 4.232872 35 H 5.100863 6.128125 3.318343 10.939152 6.146036 36 H 6.863581 8.920613 3.346201 7.712570 8.171526 37 H 6.770796 9.001105 4.060728 5.636367 7.975202 38 H 7.948331 10.186947 5.827731 3.485678 8.975537 39 H 6.584879 8.584138 4.890203 3.493024 7.404133 40 H 5.118389 7.153024 2.522719 5.651900 6.172822 41 H 4.167959 4.339523 4.964103 10.749555 4.475320 42 H 7.104520 6.087560 8.299914 14.941917 7.055930 43 H 6.718293 6.056921 7.444217 14.688077 6.968069 44 H 3.252197 3.987047 4.051964 10.901502 4.123960 45 H 2.489409 4.187796 2.727167 9.137220 3.729798 46 H 5.611918 6.849218 3.006790 9.656975 6.589815 47 H 6.633463 7.862180 3.484550 10.562231 7.705503 48 H 6.081100 6.859703 4.189069 11.338904 6.939919 11 12 13 14 15 11 C 0.000000 12 C 2.527609 0.000000 13 C 3.328308 1.553910 0.000000 14 C 4.764586 2.552992 1.564581 0.000000 15 C 5.828558 3.922016 2.557765 1.535293 0.000000 16 C 5.431680 2.965568 2.522516 1.506005 2.487962 17 C 7.204342 4.768284 4.813655 3.916212 4.687911 18 C 6.634039 4.350942 4.265193 3.670679 4.363128 19 C 10.274273 8.906131 8.915984 8.919145 9.279884 20 C 7.323838 5.317254 5.274665 4.934476 5.497422 21 C 8.287348 6.330327 6.500243 6.138967 6.790467 22 C 9.153315 7.406921 7.566475 7.336578 7.904361 23 C 9.158912 7.612884 7.610671 7.535865 7.944991 24 C 8.292285 6.792490 6.594900 6.595511 6.877781 25 C 7.332533 5.604508 5.344938 5.235449 5.567238 26 C 3.218107 2.510190 1.526134 2.538199 3.008615 27 C 3.555860 3.558933 2.531033 3.631763 3.690590 28 C 4.203139 4.693853 3.805688 4.783746 4.700164 29 C 4.548661 5.054407 4.348165 5.135651 5.143128 30 C 4.283859 4.378071 3.848115 4.428937 4.675933 31 C 3.629823 3.106702 2.562988 3.124368 3.636206 32 H 3.126054 4.448374 5.197392 6.612064 7.588909 33 H 1.080810 2.865366 3.508399 4.824651 5.827139 34 H 4.240860 2.616142 1.925534 2.536776 3.134747 35 H 4.911184 2.760914 2.167737 1.092929 2.156556 36 H 8.132169 5.727474 5.872937 4.953311 5.687853 37 H 8.523463 6.467322 6.779679 6.300389 7.070822 38 H 9.979929 8.256776 8.521407 8.266928 8.887305 39 H 8.546516 7.262972 6.945637 7.073808 7.215113 40 H 6.800469 5.141006 4.643107 4.611632 4.783776 41 H 3.816397 3.791387 2.719062 3.873172 3.839756 42 H 5.372282 6.098219 5.430932 6.188565 6.113618 43 H 4.962863 5.061301 4.696727 5.101806 5.389280 44 H 2.763529 1.091392 2.187754 2.825105 4.240496 45 H 3.314995 1.090843 2.181679 2.750895 4.187120 46 H 5.974498 4.207987 2.770281 2.165606 1.091617 47 H 6.797192 4.721464 3.511622 2.174843 1.092805 48 H 5.800382 4.244828 2.821138 2.172976 1.092351 16 17 18 19 20 16 C 0.000000 17 C 2.432450 0.000000 18 C 2.226006 1.365881 0.000000 19 C 7.737983 6.616076 5.706002 0.000000 20 C 3.595452 2.537308 1.474636 4.231493 0.000000 21 C 4.716308 3.037595 2.503724 3.721496 1.399087 22 C 5.972133 4.413215 3.775617 2.454645 2.420407 23 C 6.318264 5.204683 4.269627 1.436397 2.795100 24 C 5.536547 4.935879 3.763458 2.456493 2.419465 25 C 4.153749 3.753616 2.485706 3.723877 1.398665 26 C 3.866862 6.242977 5.758724 10.297354 6.767727 27 C 4.888000 7.251454 6.576529 10.554841 7.395956 28 C 6.144523 8.543934 7.930492 11.895109 8.778269 29 C 6.586088 8.988059 8.561746 12.928643 9.560139 30 C 5.870748 8.201573 7.956680 12.728484 9.089980 31 C 4.522164 6.834492 6.596763 11.478863 7.753550 32 H 6.742826 7.910281 6.999784 8.748903 7.058230 33 H 5.706421 7.625086 7.184280 11.194135 8.024052 34 H 2.513585 4.257100 3.237322 7.104196 3.822587 35 H 2.119331 4.260207 4.326759 9.797821 5.698704 36 H 3.491573 1.079585 2.206068 6.607364 2.935448 37 H 4.820278 2.757162 2.727319 4.587522 2.158651 38 H 6.860919 5.082175 4.650705 2.671237 3.404372 39 H 6.179381 5.872745 4.633138 2.674335 3.403176 40 H 3.771887 4.015794 2.681556 4.599041 2.147699 41 H 4.911929 7.161389 6.311329 9.804304 6.944542 42 H 7.652347 10.056438 9.640442 13.949888 10.633141 43 H 6.510331 8.751788 8.648657 13.612079 9.856605 44 H 3.374496 5.109075 4.964601 9.812263 6.072938 45 H 2.561337 3.910363 3.495957 8.050090 4.419567 46 H 2.772398 4.817808 4.211824 8.596647 5.110654 47 H 2.699812 4.504634 4.415494 9.456358 5.605750 48 H 3.439983 5.718283 5.416112 10.257046 6.542624 21 22 23 24 25 21 C 0.000000 22 C 1.385479 0.000000 23 C 2.408478 1.398819 0.000000 24 C 2.784670 2.421665 1.398293 0.000000 25 C 2.411222 2.786532 2.409606 1.386099 0.000000 26 C 8.017092 9.060273 9.030644 7.942467 6.735462 27 C 8.703703 9.613977 9.386985 8.187662 7.105747 28 C 10.086948 10.998378 10.750616 9.532216 8.473226 29 C 10.830068 11.841126 11.721330 10.559124 9.419004 30 C 10.294306 11.404801 11.446611 10.378099 9.150042 31 C 8.935158 10.069126 10.168901 9.149465 7.890205 32 H 7.792698 8.221036 7.963452 7.234931 6.753122 33 H 9.022219 9.972589 10.028848 9.137839 8.096769 34 H 5.129928 6.011087 5.853902 4.747680 3.577049 35 H 6.790922 8.060733 8.391155 7.539200 6.165950 36 H 2.943051 4.259989 5.268447 5.271444 4.272614 37 H 1.084919 2.134997 3.387243 3.869273 3.398397 38 H 2.148840 1.084088 2.153560 3.402515 3.870572 39 H 3.868756 3.402598 2.153031 1.084105 2.148605 40 H 3.391538 3.870163 3.393670 2.145130 1.083654 41 H 8.271364 9.066850 8.707747 7.456095 6.475670 42 H 11.908790 12.909079 12.762168 11.580825 10.461975 43 H 11.012864 12.175495 12.301590 11.280199 10.019611 44 H 7.004242 8.159710 8.490087 7.739727 6.514252 45 H 5.331272 6.427375 6.738276 6.041301 4.863371 46 H 6.470967 7.455921 7.325413 6.160837 4.930328 47 H 6.815222 7.968280 8.106870 7.127495 5.813339 48 H 7.848110 8.949898 8.944391 7.828666 6.546396 26 27 28 29 30 26 C 0.000000 27 C 1.393320 0.000000 28 C 2.406417 1.385827 0.000000 29 C 2.822629 2.427538 1.385544 0.000000 30 C 2.441772 2.786038 2.383162 1.390295 0.000000 31 C 1.394590 2.379526 2.723137 2.393220 1.383973 32 H 5.613950 5.556379 6.366152 7.149897 7.195734 33 H 3.005306 3.421503 3.797971 3.836692 3.459164 34 H 3.198061 3.604238 4.989417 5.873845 5.636273 35 H 2.751957 4.035114 4.994570 5.047772 4.091409 36 H 7.295950 8.326082 9.613105 10.025947 9.194496 37 H 8.302748 9.129209 10.496649 11.124192 10.464376 38 H 10.028779 10.626723 12.011388 12.823435 12.341506 39 H 8.179434 8.242054 9.535652 10.656181 10.615631 40 H 5.935115 6.191932 7.538395 8.533698 8.355504 41 H 2.143804 1.081660 2.147804 3.403106 3.867577 42 H 3.905584 3.402088 2.144968 1.083199 2.163735 43 H 3.408352 3.869050 3.380420 2.163985 1.083558 44 H 2.729572 3.960971 4.891753 4.947247 4.025151 45 H 3.460018 4.470750 5.689686 6.113058 5.419286 46 H 3.333161 3.684999 4.785746 5.492896 5.263234 47 H 4.016278 4.751349 5.682435 6.008707 5.445073 48 H 2.672780 3.210512 3.970727 4.291099 3.898809 31 32 33 34 35 31 C 0.000000 32 H 6.478189 0.000000 33 H 3.015765 4.157418 0.000000 34 H 4.438114 4.865832 4.815610 0.000000 35 H 2.814798 7.123554 4.773093 3.531551 0.000000 36 H 7.830514 8.715738 8.562326 5.294582 5.205955 37 H 9.084690 8.239449 9.198015 5.654851 6.798192 38 H 10.992133 8.956515 10.806894 7.028701 8.928330 39 H 9.461420 7.299944 9.411735 5.031629 8.080619 40 H 7.152361 6.423026 7.517738 2.808820 5.625684 41 H 3.366149 5.182802 3.967296 3.156734 4.518339 42 H 3.387054 7.919715 4.598423 6.926081 6.056540 43 H 2.134072 7.996032 4.019726 6.558349 4.562404 44 H 2.796149 5.156136 2.743505 3.613394 2.589026 45 H 4.103493 4.573443 3.816180 2.517003 3.060369 46 H 4.266095 7.334020 6.125224 2.701669 3.060200 47 H 4.445751 8.551285 6.769417 3.955719 2.520856 48 H 3.092898 7.835546 5.631237 3.787989 2.474486 36 37 38 39 40 36 H 0.000000 37 H 2.343133 0.000000 38 H 4.729973 2.462584 0.000000 39 H 6.281725 4.953300 4.295453 0.000000 40 H 4.735392 4.292608 4.954210 2.477638 0.000000 41 H 8.237111 8.808912 10.101860 7.408028 5.517808 42 H 11.090240 12.207391 13.895532 11.638017 9.557263 43 H 9.694709 11.098277 13.079860 11.570864 9.267265 44 H 6.001121 6.996566 8.953992 8.269492 6.096563 45 H 4.817708 5.421311 7.236843 6.624237 4.574626 46 H 5.829109 6.909873 8.485529 6.380666 4.036676 47 H 5.396826 7.011183 8.906668 7.535950 5.135180 48 H 6.716055 8.128339 9.942196 8.091472 5.700975 41 42 43 44 45 41 H 0.000000 42 H 4.286673 0.000000 43 H 4.950637 2.523625 0.000000 44 H 4.441337 5.942952 4.506557 0.000000 45 H 4.539069 7.167489 6.071177 1.774751 0.000000 46 H 3.523308 6.455814 6.098281 4.761938 4.393703 47 H 4.918689 6.931733 6.026837 4.932374 4.842447 48 H 3.565125 5.195192 4.599145 4.433892 4.747152 46 47 48 46 H 0.000000 47 H 1.777452 0.000000 48 H 1.772759 1.772710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337007 0.0729680 0.0653804 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9035970234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.8611509957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01039 SCF Done: E(RwB97XD) = -1794.99693659 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09435 -24.85301 -24.84265 -19.27777 -14.54667 Alpha occ. eigenvalues -- -14.48135 -14.47503 -14.46551 -14.44913 -10.39731 Alpha occ. eigenvalues -- -10.39336 -10.38843 -10.38715 -10.36933 -10.35709 Alpha occ. eigenvalues -- -10.35595 -10.35435 -10.35113 -10.34789 -10.34568 Alpha occ. eigenvalues -- -10.33994 -10.33338 -10.33290 -10.33153 -10.33100 Alpha occ. eigenvalues -- -10.32390 -10.32372 -10.32138 -10.32100 -10.31797 Alpha occ. eigenvalues -- -10.29610 -8.11394 -6.06301 -6.05929 -6.05627 Alpha occ. eigenvalues -- -1.33823 -1.33346 -1.19101 -1.14693 -1.09085 Alpha occ. eigenvalues -- -1.02058 -1.01286 -0.98674 -0.98492 -0.95042 Alpha occ. eigenvalues -- -0.93054 -0.91677 -0.90455 -0.88083 -0.87022 Alpha occ. eigenvalues -- -0.85995 -0.84305 -0.83383 -0.77530 -0.75995 Alpha occ. eigenvalues -- -0.74418 -0.73194 -0.72637 -0.72338 -0.70298 Alpha occ. eigenvalues -- -0.69181 -0.68775 -0.65753 -0.65633 -0.63844 Alpha occ. eigenvalues -- -0.63259 -0.63026 -0.61557 -0.60952 -0.59513 Alpha occ. eigenvalues -- -0.58360 -0.57375 -0.57070 -0.56272 -0.55906 Alpha occ. eigenvalues -- -0.55243 -0.55064 -0.53992 -0.53399 -0.53284 Alpha occ. eigenvalues -- -0.52525 -0.52294 -0.52138 -0.51373 -0.51268 Alpha occ. eigenvalues -- -0.50521 -0.49785 -0.49365 -0.48737 -0.47303 Alpha occ. eigenvalues -- -0.47030 -0.46720 -0.46474 -0.45774 -0.45360 Alpha occ. eigenvalues -- -0.44756 -0.44682 -0.44251 -0.43140 -0.42686 Alpha occ. eigenvalues -- -0.42325 -0.42118 -0.38717 -0.38246 -0.37434 Alpha occ. eigenvalues -- -0.37066 -0.36840 -0.36679 -0.35123 -0.34514 Alpha occ. eigenvalues -- -0.34236 -0.32138 -0.30774 Alpha virt. eigenvalues -- -0.00250 0.03314 0.04443 0.05095 0.06435 Alpha virt. eigenvalues -- 0.07893 0.08326 0.10404 0.10585 0.12672 Alpha virt. eigenvalues -- 0.15387 0.16252 0.17370 0.17648 0.18083 Alpha virt. eigenvalues -- 0.19385 0.20127 0.20859 0.20955 0.21737 Alpha virt. eigenvalues -- 0.22512 0.22723 0.23121 0.23571 0.24526 Alpha virt. eigenvalues -- 0.24671 0.24822 0.25424 0.25627 0.25857 Alpha virt. eigenvalues -- 0.26230 0.27020 0.27367 0.28058 0.28942 Alpha virt. eigenvalues -- 0.29953 0.30308 0.30692 0.31272 0.32136 Alpha virt. eigenvalues -- 0.32463 0.33381 0.34103 0.34442 0.35667 Alpha virt. eigenvalues -- 0.36261 0.37462 0.37863 0.38116 0.39240 Alpha virt. eigenvalues -- 0.40281 0.40561 0.41668 0.42540 0.44046 Alpha virt. eigenvalues -- 0.44627 0.46457 0.46876 0.47410 0.48064 Alpha virt. eigenvalues -- 0.50901 0.51412 0.52425 0.54179 0.55457 Alpha virt. eigenvalues -- 0.56661 0.57109 0.57636 0.58268 0.59000 Alpha virt. eigenvalues -- 0.59532 0.60549 0.60826 0.60952 0.61812 Alpha virt. eigenvalues -- 0.61905 0.62684 0.62757 0.63667 0.64120 Alpha virt. eigenvalues -- 0.64438 0.64975 0.65353 0.65962 0.66118 Alpha virt. eigenvalues -- 0.66339 0.66584 0.66863 0.67450 0.67588 Alpha virt. eigenvalues -- 0.67988 0.68529 0.68927 0.69736 0.70179 Alpha virt. eigenvalues -- 0.71302 0.71496 0.72731 0.72985 0.73255 Alpha virt. eigenvalues -- 0.73605 0.74335 0.74618 0.75497 0.76607 Alpha virt. eigenvalues -- 0.77963 0.78098 0.78462 0.79688 0.80254 Alpha virt. eigenvalues -- 0.80722 0.81600 0.82139 0.83177 0.84673 Alpha virt. eigenvalues -- 0.84872 0.85635 0.86104 0.86429 0.86801 Alpha virt. eigenvalues -- 0.87228 0.87508 0.87978 0.88476 0.89316 Alpha virt. eigenvalues -- 0.89987 0.90215 0.90475 0.90878 0.91714 Alpha virt. eigenvalues -- 0.91890 0.92436 0.92843 0.93421 0.94219 Alpha virt. eigenvalues -- 0.94690 0.94983 0.95987 0.96243 0.96559 Alpha virt. eigenvalues -- 0.97136 0.97556 0.98251 0.98861 0.99763 Alpha virt. eigenvalues -- 1.00320 1.00520 1.01668 1.02246 1.02464 Alpha virt. eigenvalues -- 1.03702 1.04294 1.04488 1.06051 1.07038 Alpha virt. eigenvalues -- 1.07798 1.08805 1.09707 1.09942 1.10456 Alpha virt. eigenvalues -- 1.12063 1.13454 1.14658 1.16185 1.18001 Alpha virt. eigenvalues -- 1.18352 1.18765 1.19178 1.19829 1.21196 Alpha virt. eigenvalues -- 1.21714 1.23280 1.24464 1.25218 1.25998 Alpha virt. eigenvalues -- 1.26832 1.27793 1.28427 1.28860 1.30110 Alpha virt. eigenvalues -- 1.30683 1.31510 1.32765 1.34620 1.35243 Alpha virt. eigenvalues -- 1.36224 1.37141 1.37307 1.38886 1.39100 Alpha virt. eigenvalues -- 1.41050 1.41496 1.42602 1.43307 1.43975 Alpha virt. eigenvalues -- 1.44540 1.44935 1.45301 1.45888 1.46065 Alpha virt. eigenvalues -- 1.46529 1.47336 1.48659 1.49035 1.50399 Alpha virt. eigenvalues -- 1.51143 1.51442 1.52244 1.53747 1.55059 Alpha virt. eigenvalues -- 1.55152 1.56562 1.57679 1.58295 1.58473 Alpha virt. eigenvalues -- 1.59322 1.59884 1.60512 1.61922 1.62507 Alpha virt. eigenvalues -- 1.63655 1.65305 1.67767 1.68711 1.70722 Alpha virt. eigenvalues -- 1.71974 1.74566 1.75448 1.76217 1.77689 Alpha virt. eigenvalues -- 1.78125 1.81881 1.83328 1.83581 1.84343 Alpha virt. eigenvalues -- 1.84935 1.85466 1.86439 1.87328 1.88206 Alpha virt. eigenvalues -- 1.88372 1.88786 1.90043 1.90453 1.91374 Alpha virt. eigenvalues -- 1.91699 1.92559 1.93501 1.94416 1.95236 Alpha virt. eigenvalues -- 1.95577 1.96708 1.97069 1.98170 1.99149 Alpha virt. eigenvalues -- 2.00058 2.00471 2.01032 2.01713 2.01879 Alpha virt. eigenvalues -- 2.02583 2.02751 2.03253 2.03915 2.04620 Alpha virt. eigenvalues -- 2.04818 2.05286 2.05648 2.06649 2.07114 Alpha virt. eigenvalues -- 2.08803 2.09325 2.10209 2.11554 2.13446 Alpha virt. eigenvalues -- 2.13732 2.14673 2.15097 2.15709 2.16358 Alpha virt. eigenvalues -- 2.17774 2.18380 2.18517 2.19565 2.19811 Alpha virt. eigenvalues -- 2.20341 2.22030 2.22905 2.23879 2.24428 Alpha virt. eigenvalues -- 2.25225 2.26417 2.29448 2.30962 2.31015 Alpha virt. eigenvalues -- 2.31525 2.32537 2.33420 2.35097 2.35164 Alpha virt. eigenvalues -- 2.36047 2.36328 2.37108 2.37821 2.38460 Alpha virt. eigenvalues -- 2.39168 2.40552 2.40868 2.41478 2.42035 Alpha virt. eigenvalues -- 2.43538 2.43622 2.44441 2.45063 2.45732 Alpha virt. eigenvalues -- 2.47806 2.48145 2.48787 2.48992 2.49835 Alpha virt. eigenvalues -- 2.50112 2.51938 2.52953 2.53203 2.54329 Alpha virt. eigenvalues -- 2.55937 2.57169 2.57480 2.58026 2.58626 Alpha virt. eigenvalues -- 2.59267 2.59892 2.60633 2.61423 2.62496 Alpha virt. eigenvalues -- 2.64203 2.65479 2.65991 2.66225 2.67302 Alpha virt. eigenvalues -- 2.67485 2.68295 2.69840 2.70830 2.71397 Alpha virt. eigenvalues -- 2.71985 2.73044 2.73709 2.74210 2.74394 Alpha virt. eigenvalues -- 2.75047 2.77428 2.77794 2.78929 2.79089 Alpha virt. eigenvalues -- 2.80551 2.81772 2.83342 2.83970 2.84220 Alpha virt. eigenvalues -- 2.86061 2.86224 2.88430 2.89927 2.90577 Alpha virt. eigenvalues -- 2.91709 2.91897 2.93475 2.94775 2.96847 Alpha virt. eigenvalues -- 2.98142 2.99721 3.00464 3.01757 3.03102 Alpha virt. eigenvalues -- 3.04704 3.05816 3.10853 3.12634 3.14110 Alpha virt. eigenvalues -- 3.14780 3.15506 3.16927 3.17776 3.21811 Alpha virt. eigenvalues -- 3.23199 3.25955 3.26495 3.27872 3.30158 Alpha virt. eigenvalues -- 3.32137 3.33954 3.34778 3.38359 3.42050 Alpha virt. eigenvalues -- 3.44823 3.45488 3.47317 3.48372 3.54811 Alpha virt. eigenvalues -- 3.55898 3.56859 3.57338 3.58045 3.60285 Alpha virt. eigenvalues -- 3.61513 3.65829 3.67279 3.85972 3.88185 Alpha virt. eigenvalues -- 3.92699 4.04137 4.12139 4.14243 4.14838 Alpha virt. eigenvalues -- 4.18602 4.20114 4.21755 4.23945 4.24469 Alpha virt. eigenvalues -- 4.27155 4.31193 4.34295 4.35275 4.39341 Alpha virt. eigenvalues -- 4.42472 4.47072 4.49351 4.51222 4.52728 Alpha virt. eigenvalues -- 4.54502 4.56123 4.61722 4.72357 4.73080 Alpha virt. eigenvalues -- 4.77255 4.84244 4.95301 4.99703 5.40605 Alpha virt. eigenvalues -- 5.84730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.288268 -0.000069 0.000000 -0.000344 -0.000012 -0.000003 2 F -0.000069 9.103708 0.000000 0.000018 -0.000052 -0.000001 3 F 0.000000 0.000000 9.096651 0.000000 0.000000 0.000000 4 O -0.000344 0.000018 0.000000 8.234386 -0.002384 0.002844 5 N -0.000012 -0.000052 0.000000 -0.002384 6.705362 0.295868 6 N -0.000003 -0.000001 0.000000 0.002844 0.295868 6.769891 7 N 0.000000 0.000000 0.000000 -0.000075 -0.077638 -0.069537 8 N -0.082369 0.000000 0.000000 -0.015471 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 -0.121641 0.485562 11 C 0.000000 0.000033 -0.000001 0.000913 0.390125 -0.105132 12 C 0.001324 -0.006245 0.000000 -0.057745 0.241558 -0.050479 13 C 0.001273 0.002469 -0.000031 0.231794 -0.052931 -0.002302 14 C -0.053862 -0.007716 0.000000 -0.048149 0.003838 -0.000003 15 C 0.000400 -0.000111 0.000000 -0.005210 -0.000090 0.000000 16 C 0.323178 0.000280 0.000000 -0.009106 0.000048 -0.000040 17 C 0.312760 0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.078318 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 0.003353 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 -0.061171 0.003471 -0.052305 -0.004189 0.000061 27 C 0.000003 0.002725 -0.037161 -0.007177 0.000617 0.000027 28 C 0.000000 -0.000072 0.284718 0.000828 -0.000016 0.000001 29 C 0.000000 0.002875 -0.042350 -0.000005 0.000017 0.000000 30 C -0.000001 -0.042463 0.003212 -0.000059 0.000004 0.000001 31 C -0.000024 0.281147 0.000107 0.002824 -0.001060 -0.000014 32 H 0.000000 0.000000 0.000000 0.000003 0.004942 -0.045404 33 H 0.000000 -0.000116 -0.000001 0.000033 -0.041388 0.002847 34 H 0.000827 0.000001 0.000000 0.290097 -0.000711 0.002772 35 H -0.002094 0.016105 0.000000 0.003266 0.000002 -0.000002 36 H -0.026349 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 -0.000818 0.015477 -0.000047 0.000010 42 H 0.000000 -0.000016 -0.001006 0.000000 0.000000 0.000000 43 H 0.000000 -0.000088 -0.000015 0.000000 0.000000 0.000000 44 H 0.000119 0.013744 0.000000 0.003113 -0.032266 0.002646 45 H -0.000970 0.000121 0.000000 -0.002159 -0.033863 0.005087 46 H 0.000127 -0.000005 0.000000 0.011498 -0.000002 0.000000 47 H 0.002350 -0.000002 0.000000 0.000170 0.000001 0.000000 48 H -0.000211 0.000061 0.000000 0.000029 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.082369 0.000000 0.000000 0.000000 0.001324 2 F 0.000000 0.000000 0.000000 0.000000 0.000033 -0.006245 3 F 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 4 O -0.000075 -0.015471 0.000000 0.000354 0.000913 -0.057745 5 N -0.077638 0.000005 0.000000 -0.121641 0.390125 0.241558 6 N -0.069537 -0.000042 0.000000 0.485562 -0.105132 -0.050479 7 N 6.748615 0.000000 0.000000 0.461467 0.517083 0.005611 8 N 0.000000 6.926461 0.000000 0.000000 -0.000003 -0.005881 9 N 0.000000 0.000000 6.693882 0.000000 0.000000 0.000000 10 C 0.461467 0.000000 0.000000 4.701383 -0.124377 0.007951 11 C 0.517083 -0.000003 0.000000 -0.124377 4.689252 -0.035976 12 C 0.005611 -0.005881 0.000000 0.007951 -0.035976 5.046162 13 C 0.000073 -0.002377 0.000000 0.000256 -0.004576 0.341367 14 C 0.000000 -0.060434 0.000000 0.000005 0.000140 -0.068145 15 C 0.000000 -0.004143 0.000000 0.000000 -0.000001 0.004820 16 C 0.000000 0.424747 0.000000 0.000001 -0.000009 -0.007249 17 C 0.000000 -0.103162 0.000000 0.000000 0.000000 -0.000081 18 C 0.000000 0.432764 0.000000 0.000000 0.000000 -0.000012 19 C 0.000000 0.000000 0.918104 0.000000 0.000000 0.000000 20 C 0.000000 -0.065065 0.000012 0.000000 0.000000 0.000025 21 C 0.000000 0.004165 -0.000091 0.000000 0.000000 0.000000 22 C 0.000000 -0.000120 0.000110 0.000000 0.000000 0.000000 23 C 0.000000 -0.000008 -0.096587 0.000000 0.000000 0.000000 24 C 0.000000 0.000619 0.000183 0.000000 0.000000 0.000000 25 C 0.000000 -0.004981 -0.000092 0.000000 0.000000 -0.000004 26 C -0.000282 0.000038 0.000000 -0.000062 0.003487 -0.067260 27 C -0.000309 -0.000002 0.000000 0.000094 0.002738 -0.000109 28 C -0.000043 0.000000 0.000000 0.000004 0.000083 0.000006 29 C -0.000003 0.000000 0.000000 0.000000 -0.000127 0.000002 30 C 0.000007 0.000000 0.000000 -0.000001 -0.000555 -0.000044 31 C 0.000058 0.000004 0.000000 0.000000 -0.000519 -0.000458 32 H -0.039181 0.000000 0.000000 0.405416 0.005747 -0.000124 33 H -0.026993 0.000000 0.000000 0.005199 0.391213 0.002278 34 H 0.000004 0.047526 0.000000 0.000023 0.000051 -0.002771 35 H 0.000000 0.003826 0.000000 0.000000 -0.000003 -0.001340 36 H 0.000000 0.003675 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000030 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000001 0.000522 0.000000 0.000000 0.000000 39 H 0.000000 -0.000001 0.000505 0.000000 0.000000 0.000000 40 H 0.000000 0.009729 0.000000 0.000000 0.000000 0.000005 41 H 0.000007 0.000002 0.000000 0.000045 -0.000038 0.000397 42 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000005 44 H 0.000076 0.000185 0.000000 -0.000199 -0.000668 0.374493 45 H -0.000201 0.002888 0.000000 0.000013 0.003917 0.383406 46 H 0.000000 0.003998 0.000000 0.000000 0.000000 0.000395 47 H 0.000000 -0.000221 0.000000 0.000000 0.000000 -0.000063 48 H 0.000000 0.000094 0.000000 0.000000 0.000001 0.000042 13 14 15 16 17 18 1 S 0.001273 -0.053862 0.000400 0.323178 0.312760 -0.078318 2 F 0.002469 -0.007716 -0.000111 0.000280 0.000000 0.000000 3 F -0.000031 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.231794 -0.048149 -0.005210 -0.009106 -0.000037 0.000447 5 N -0.052931 0.003838 -0.000090 0.000048 0.000000 0.000000 6 N -0.002302 -0.000003 0.000000 -0.000040 0.000001 -0.000004 7 N 0.000073 0.000000 0.000000 0.000000 0.000000 0.000000 8 N -0.002377 -0.060434 -0.004143 0.424747 -0.103162 0.432764 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000256 0.000005 0.000000 0.000001 0.000000 0.000000 11 C -0.004576 0.000140 -0.000001 -0.000009 0.000000 0.000000 12 C 0.341367 -0.068145 0.004820 -0.007249 -0.000081 -0.000012 13 C 4.886223 0.338458 -0.043056 -0.032026 -0.000046 0.000287 14 C 0.338458 5.165046 0.348704 0.318225 0.002698 0.004295 15 C -0.043056 0.348704 4.988540 -0.056660 -0.000033 0.000077 16 C -0.032026 0.318225 -0.056660 5.120989 -0.063593 -0.069284 17 C -0.000046 0.002698 -0.000033 -0.063593 5.405652 0.534956 18 C 0.000287 0.004295 0.000077 -0.069284 0.534956 4.665988 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 20 C -0.000023 -0.000097 0.000006 0.011916 -0.071234 0.350926 21 C 0.000000 0.000003 0.000000 -0.000066 -0.015481 -0.046806 22 C 0.000000 0.000000 0.000000 0.000002 0.000202 0.006207 23 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000384 24 C 0.000000 0.000000 0.000000 -0.000015 -0.000186 0.006405 25 C 0.000005 -0.000023 -0.000003 -0.000083 0.009503 -0.042901 26 C 0.297074 -0.051750 -0.009330 0.005929 0.000001 0.000006 27 C -0.035731 0.001094 0.000862 -0.000112 0.000000 0.000000 28 C 0.004441 -0.000020 0.000003 0.000001 0.000000 0.000000 29 C -0.000189 0.000019 0.000011 0.000000 0.000000 0.000000 30 C 0.006060 -0.000144 -0.000105 -0.000001 0.000000 0.000000 31 C -0.055360 -0.003722 -0.001995 0.000139 0.000000 0.000000 32 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000380 0.000009 0.000000 0.000001 0.000000 0.000000 34 H -0.028945 -0.006528 0.000361 -0.005061 0.000370 0.000407 35 H -0.028149 0.374843 -0.031553 -0.034642 0.000030 0.000019 36 H 0.000001 -0.000036 0.000001 0.001958 0.368911 -0.006798 37 H 0.000000 0.000000 0.000000 -0.000005 0.004307 -0.008262 38 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000145 39 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000140 40 H -0.000021 -0.000008 0.000001 -0.000146 0.000370 -0.009506 41 H -0.012577 0.000423 0.000041 -0.000008 0.000000 0.000000 42 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.000111 0.000000 0.000001 0.000000 0.000000 0.000000 44 H -0.031987 0.001086 -0.000103 0.000313 0.000001 -0.000013 45 H -0.033373 -0.009170 0.000033 0.005080 -0.000065 0.000684 46 H -0.006730 -0.034994 0.389502 -0.007925 -0.000005 0.000043 47 H 0.004357 -0.030482 0.388825 -0.003362 -0.000088 -0.000022 48 H -0.008508 -0.030068 0.386887 0.005405 0.000001 0.000000 19 20 21 22 23 24 1 S 0.000000 0.003353 0.000195 0.000001 -0.000001 0.000015 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000080 0.000000 0.000000 0.000000 -0.000001 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 N 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.065065 0.004165 -0.000120 -0.000008 0.000619 9 N 0.918104 0.000012 -0.000091 0.000110 -0.096587 0.000183 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000025 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 -0.000023 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.000097 0.000003 0.000000 0.000000 0.000000 15 C 0.000000 0.000006 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.011916 -0.000066 0.000002 0.000001 -0.000015 17 C 0.000000 -0.071234 -0.015481 0.000202 0.000000 -0.000186 18 C -0.000006 0.350926 -0.046806 0.006207 0.000384 0.006405 19 C 4.646921 0.000873 0.004875 -0.038934 0.241854 -0.038705 20 C 0.000873 4.794237 0.547663 -0.031211 -0.020454 -0.032307 21 C 0.004875 0.547663 4.937830 0.511218 -0.041861 -0.047449 22 C -0.038934 -0.031211 0.511218 4.850240 0.540056 -0.029038 23 C 0.241854 -0.020454 -0.041861 0.540056 4.905336 0.537378 24 C -0.038705 -0.032307 -0.047449 -0.029038 0.537378 4.866870 25 C 0.004566 0.510747 -0.055166 -0.045580 -0.040704 0.498799 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 -0.000791 -0.000007 0.000000 0.000000 0.000026 35 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.004687 0.002366 0.000059 0.000000 0.000001 37 H -0.000180 -0.034608 0.377185 -0.028427 0.002985 0.000476 38 H -0.004179 0.002283 -0.024942 0.381554 -0.038072 0.003422 39 H -0.004269 0.002379 0.000436 0.003462 -0.038562 0.382291 40 H -0.000169 -0.037082 0.004021 0.000444 0.003106 -0.031164 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 -0.000040 -0.000002 0.000000 0.000000 0.000000 46 H 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 S 0.000059 -0.000188 0.000003 0.000000 0.000000 -0.000001 2 F 0.000000 -0.061171 0.002725 -0.000072 0.002875 -0.042463 3 F 0.000000 0.003471 -0.037161 0.284718 -0.042350 0.003212 4 O -0.000101 -0.052305 -0.007177 0.000828 -0.000005 -0.000059 5 N 0.000000 -0.004189 0.000617 -0.000016 0.000017 0.000004 6 N 0.000003 0.000061 0.000027 0.000001 0.000000 0.000001 7 N 0.000000 -0.000282 -0.000309 -0.000043 -0.000003 0.000007 8 N -0.004981 0.000038 -0.000002 0.000000 0.000000 0.000000 9 N -0.000092 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000062 0.000094 0.000004 0.000000 -0.000001 11 C 0.000000 0.003487 0.002738 0.000083 -0.000127 -0.000555 12 C -0.000004 -0.067260 -0.000109 0.000006 0.000002 -0.000044 13 C 0.000005 0.297074 -0.035731 0.004441 -0.000189 0.006060 14 C -0.000023 -0.051750 0.001094 -0.000020 0.000019 -0.000144 15 C -0.000003 -0.009330 0.000862 0.000003 0.000011 -0.000105 16 C -0.000083 0.005929 -0.000112 0.000001 0.000000 -0.000001 17 C 0.009503 0.000001 0.000000 0.000000 0.000000 0.000000 18 C -0.042901 0.000006 0.000000 0.000000 0.000000 0.000000 19 C 0.004566 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.510747 0.000000 0.000000 0.000000 0.000000 0.000000 21 C -0.055166 0.000000 0.000000 0.000000 0.000000 0.000000 22 C -0.045580 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.040704 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.498799 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.954121 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 5.221667 0.442462 -0.015357 -0.020732 -0.070979 27 C 0.000000 0.442462 5.120380 0.473779 -0.081561 -0.033242 28 C 0.000000 -0.015357 0.473779 4.492689 0.511743 -0.018080 29 C 0.000000 -0.020732 -0.081561 0.511743 5.053443 0.443680 30 C 0.000000 -0.070979 -0.033242 -0.018080 0.443680 5.022462 31 C 0.000000 0.441637 -0.034692 -0.036879 -0.032287 0.526027 32 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 33 H 0.000000 0.000381 -0.000790 -0.000032 0.000279 0.001505 34 H 0.000455 0.006406 0.000109 -0.000008 0.000000 0.000003 35 H 0.000000 -0.009177 -0.000221 0.000010 -0.000018 0.000304 36 H -0.000140 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.003991 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000475 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.025468 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.380686 -0.000001 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 -0.029323 0.372347 -0.031935 0.005057 -0.000222 42 H 0.000000 -0.000014 0.004912 -0.029879 0.375597 -0.027784 43 H 0.000000 0.004814 0.000220 0.002421 -0.025753 0.371135 44 H 0.000000 -0.008898 -0.000099 0.000007 -0.000012 0.000197 45 H -0.000001 0.005135 -0.000085 0.000001 0.000000 0.000000 46 H -0.000009 -0.001696 0.000448 0.000001 0.000000 0.000004 47 H 0.000000 0.000032 0.000015 0.000001 0.000000 0.000000 48 H 0.000000 0.007817 0.000080 -0.000081 -0.000017 -0.000063 31 32 33 34 35 36 1 S -0.000024 0.000000 0.000000 0.000827 -0.002094 -0.026349 2 F 0.281147 0.000000 -0.000116 0.000001 0.016105 0.000000 3 F 0.000107 0.000000 -0.000001 0.000000 0.000000 0.000000 4 O 0.002824 0.000003 0.000033 0.290097 0.003266 0.000000 5 N -0.001060 0.004942 -0.041388 -0.000711 0.000002 0.000000 6 N -0.000014 -0.045404 0.002847 0.002772 -0.000002 0.000000 7 N 0.000058 -0.039181 -0.026993 0.000004 0.000000 0.000000 8 N 0.000004 0.000000 0.000000 0.047526 0.003826 0.003675 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.405416 0.005199 0.000023 0.000000 0.000000 11 C -0.000519 0.005747 0.391213 0.000051 -0.000003 0.000000 12 C -0.000458 -0.000124 0.002278 -0.002771 -0.001340 0.000000 13 C -0.055360 0.000002 -0.000380 -0.028945 -0.028149 0.000001 14 C -0.003722 0.000000 0.000009 -0.006528 0.374843 -0.000036 15 C -0.001995 0.000000 0.000000 0.000361 -0.031553 0.000001 16 C 0.000139 0.000000 0.000001 -0.005061 -0.034642 0.001958 17 C 0.000000 0.000000 0.000000 0.000370 0.000030 0.368911 18 C 0.000000 0.000000 0.000000 0.000407 0.000019 -0.006798 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 -0.000791 0.000003 -0.004687 21 C 0.000000 0.000000 0.000000 -0.000007 0.000000 0.002366 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000059 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000026 0.000000 0.000001 25 C 0.000000 0.000000 0.000000 0.000455 0.000000 -0.000140 26 C 0.441637 0.000000 0.000381 0.006406 -0.009177 0.000000 27 C -0.034692 0.000001 -0.000790 0.000109 -0.000221 0.000000 28 C -0.036879 0.000000 -0.000032 -0.000008 0.000010 0.000000 29 C -0.032287 0.000000 0.000279 0.000000 -0.000018 0.000000 30 C 0.526027 0.000000 0.001505 0.000003 0.000304 0.000000 31 C 4.604735 0.000000 0.002212 -0.000113 0.001641 0.000000 32 H 0.000000 0.504596 -0.000096 -0.000001 0.000000 0.000000 33 H 0.002212 -0.000096 0.477213 -0.000003 -0.000001 0.000000 34 H -0.000113 -0.000001 -0.000003 0.343232 -0.000008 -0.000002 35 H 0.001641 0.000000 -0.000001 -0.000008 0.549183 -0.000002 36 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.452239 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001568 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.001067 0.000000 -0.000005 41 H 0.004123 0.000000 0.000008 -0.000261 -0.000021 0.000000 42 H 0.002945 0.000000 0.000001 0.000000 0.000000 0.000000 43 H -0.027698 0.000000 0.000020 0.000000 0.000003 0.000000 44 H 0.000274 0.000004 0.000551 0.000111 0.000692 0.000000 45 H 0.000116 -0.000015 -0.000086 0.002491 0.000140 -0.000002 46 H 0.000043 0.000000 0.000000 -0.000078 0.004466 0.000000 47 H 0.000062 0.000000 0.000000 -0.000039 -0.002944 0.000000 48 H 0.001166 0.000000 0.000000 -0.000023 -0.003277 0.000000 37 38 39 40 41 42 1 S -0.000034 0.000000 0.000000 0.000038 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 -0.000818 -0.001006 4 O 0.000000 0.000000 0.000000 0.000091 0.015477 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 -0.000047 0.000000 6 N 0.000000 0.000000 0.000000 -0.000004 0.000010 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000007 0.000000 8 N 0.000030 0.000001 -0.000001 0.009729 0.000002 0.000000 9 N 0.000000 0.000522 0.000505 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000045 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 -0.000038 -0.000001 12 C 0.000000 0.000000 0.000000 0.000005 0.000397 0.000000 13 C 0.000000 0.000000 0.000000 -0.000021 -0.012577 0.000005 14 C 0.000000 0.000000 0.000000 -0.000008 0.000423 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 0.000041 0.000000 16 C -0.000005 0.000000 0.000000 -0.000146 -0.000008 0.000000 17 C 0.004307 0.000002 0.000001 0.000370 0.000000 0.000000 18 C -0.008262 -0.000145 -0.000140 -0.009506 0.000000 0.000000 19 C -0.000180 -0.004179 -0.004269 -0.000169 0.000000 0.000000 20 C -0.034608 0.002283 0.002379 -0.037082 0.000000 0.000000 21 C 0.377185 -0.024942 0.000436 0.004021 0.000000 0.000000 22 C -0.028427 0.381554 0.003462 0.000444 0.000000 0.000000 23 C 0.002985 -0.038072 -0.038562 0.003106 0.000000 0.000000 24 C 0.000476 0.003422 0.382291 -0.031164 0.000000 0.000000 25 C 0.003991 0.000475 -0.025468 0.380686 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.029323 -0.000014 27 C 0.000000 0.000000 0.000000 0.000000 0.372347 0.004912 28 C 0.000000 0.000000 0.000000 0.000000 -0.031935 -0.029879 29 C 0.000000 0.000000 0.000000 0.000000 0.005057 0.375597 30 C 0.000000 0.000000 0.000000 0.000000 -0.000222 -0.027784 31 C 0.000000 0.000000 0.000000 0.000000 0.004123 0.002945 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000008 0.000001 34 H 0.000000 0.000000 -0.000001 0.001067 -0.000261 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000021 0.000000 36 H 0.001568 0.000000 0.000000 -0.000005 0.000000 0.000000 37 H 0.524128 -0.003635 0.000013 -0.000119 0.000000 0.000000 38 H -0.003635 0.506592 -0.000117 0.000013 0.000000 0.000000 39 H 0.000013 -0.000117 0.507814 -0.003625 0.000000 0.000000 40 H -0.000119 0.000013 -0.003625 0.517315 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.501534 -0.000105 42 H 0.000000 0.000000 0.000000 0.000000 -0.000105 0.505888 43 H 0.000000 0.000000 0.000000 0.000000 0.000008 -0.004175 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 0.000065 0.000034 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 0.000119 -0.000970 0.000127 0.002350 -0.000211 2 F -0.000088 0.013744 0.000121 -0.000005 -0.000002 0.000061 3 F -0.000015 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003113 -0.002159 0.011498 0.000170 0.000029 5 N 0.000000 -0.032266 -0.033863 -0.000002 0.000001 0.000000 6 N 0.000000 0.002646 0.005087 0.000000 0.000000 0.000000 7 N 0.000000 0.000076 -0.000201 0.000000 0.000000 0.000000 8 N 0.000000 0.000185 0.002888 0.003998 -0.000221 0.000094 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000199 0.000013 0.000000 0.000000 0.000000 11 C -0.000004 -0.000668 0.003917 0.000000 0.000000 0.000001 12 C 0.000005 0.374493 0.383406 0.000395 -0.000063 0.000042 13 C -0.000111 -0.031987 -0.033373 -0.006730 0.004357 -0.008508 14 C 0.000000 0.001086 -0.009170 -0.034994 -0.030482 -0.030068 15 C 0.000001 -0.000103 0.000033 0.389502 0.388825 0.386887 16 C 0.000000 0.000313 0.005080 -0.007925 -0.003362 0.005405 17 C 0.000000 0.000001 -0.000065 -0.000005 -0.000088 0.000001 18 C 0.000000 -0.000013 0.000684 0.000043 -0.000022 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000001 -0.000040 -0.000004 0.000000 0.000000 21 C 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.004814 -0.008898 0.005135 -0.001696 0.000032 0.007817 27 C 0.000220 -0.000099 -0.000085 0.000448 0.000015 0.000080 28 C 0.002421 0.000007 0.000001 0.000001 0.000001 -0.000081 29 C -0.025753 -0.000012 0.000000 0.000000 0.000000 -0.000017 30 C 0.371135 0.000197 0.000000 0.000004 0.000000 -0.000063 31 C -0.027698 0.000274 0.000116 0.000043 0.000062 0.001166 32 H 0.000000 0.000004 -0.000015 0.000000 0.000000 0.000000 33 H 0.000020 0.000551 -0.000086 0.000000 0.000000 0.000000 34 H 0.000000 0.000111 0.002491 -0.000078 -0.000039 -0.000023 35 H 0.000003 0.000692 0.000140 0.004466 -0.002944 -0.003277 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 0.000065 0.000000 0.000000 41 H 0.000008 -0.000023 -0.000015 0.000034 0.000002 -0.000006 42 H -0.004175 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.502410 0.000003 0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.518914 -0.018853 -0.000012 -0.000001 -0.000005 45 H 0.000000 -0.018853 0.515967 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000007 0.546403 -0.025724 -0.024989 47 H 0.000000 -0.000001 -0.000002 -0.025724 0.548877 -0.025115 48 H -0.000001 -0.000005 -0.000002 -0.024989 -0.025115 0.548142 Mulliken charges: 1 1 S 0.310559 2 F -0.305148 3 F -0.306776 4 O -0.597938 5 N -0.274095 6 N -0.294650 7 N -0.518739 8 N -0.516476 9 N -0.516547 10 C 0.178507 11 C 0.267207 12 C -0.105862 13 C 0.265286 14 C -0.153535 15 C -0.356681 16 C 0.071184 17 C -0.385756 18 C 0.258322 19 C 0.269249 20 C 0.073104 21 C -0.158088 22 C -0.120244 23 C 0.045147 24 C -0.117621 25 C -0.148156 26 C -0.037701 27 C -0.191625 28 C 0.361670 29 C -0.189667 30 C -0.180857 31 C 0.325563 32 H 0.164109 33 H 0.186136 34 H 0.349012 35 H 0.158920 36 H 0.207244 37 H 0.160588 38 H 0.176228 39 H 0.175280 40 H 0.164899 41 H 0.175895 42 H 0.173630 43 H 0.176806 44 H 0.176610 45 H 0.173834 46 H 0.145157 47 H 0.143373 48 H 0.142641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.310559 2 F -0.305148 3 F -0.306776 4 O -0.248926 5 N -0.274095 6 N -0.294650 7 N -0.518739 8 N -0.516476 9 N -0.516547 10 C 0.342616 11 C 0.453343 12 C 0.244582 13 C 0.265286 14 C 0.005385 15 C 0.074491 16 C 0.071184 17 C -0.178512 18 C 0.258322 19 C 0.269249 20 C 0.073104 21 C 0.002500 22 C 0.055984 23 C 0.045147 24 C 0.057659 25 C 0.016743 26 C -0.037701 27 C -0.015730 28 C 0.361670 29 C -0.016037 30 C -0.004051 31 C 0.325563 Electronic spatial extent (au): = 99839.6079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0211 Y= 0.8547 Z= -3.0669 Tot= 11.4717 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.1169 YY= -188.4120 ZZ= -228.9143 XY= -90.4208 XZ= -83.5914 YZ= -6.4390 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3642 YY= 17.0690 ZZ= -23.4332 XY= -90.4208 XZ= -83.5914 YZ= -6.4390 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.9869 YYY= -4946.3966 ZZZ= -3839.1268 XYY= -938.0637 XXY= -1663.2058 XXZ= -1198.7627 XZZ= -940.4547 YZZ= -1534.5580 YYZ= -1176.8363 XYZ= -522.0804 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4093.8355 YYYY= -90795.4374 ZZZZ= -57936.2375 XXXY= -2156.2481 XXXZ= -2756.4321 YYYX= -10977.0280 YYYZ= -26588.2849 ZZZX= -11835.3863 ZZZY= -23556.7368 XXYY= -15966.5196 XXZZ= -10751.9085 YYZZ= -21288.9802 XXYZ= -8369.4489 YYXZ= -4622.7897 ZZXY= -5093.5122 N-N= 3.126861150996D+03 E-N=-1.045432726284D+04 KE= 1.781681763029D+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 0.001041335 -0.000588096 0.000553735 2 9 0.001524174 -0.000465697 -0.000713000 3 9 0.003228329 -0.000885761 -0.001690670 4 8 0.003571988 0.000126912 0.000803073 5 7 0.001413043 0.002043177 -0.002277423 6 7 0.000767063 0.001442713 -0.001389509 7 7 0.002938822 0.000090933 0.001257470 8 7 0.002249916 0.000139736 -0.000643497 9 7 0.001205183 -0.000610807 0.001000326 10 6 0.002885824 0.000140691 0.001776080 11 6 -0.005658005 -0.002804314 -0.000078314 12 6 -0.002999033 -0.001008972 -0.000132404 13 6 -0.002375027 0.000700201 -0.000943405 14 6 -0.000053254 0.000474045 0.000113145 15 6 0.000195164 0.000223194 -0.000169514 16 6 -0.001915429 0.000499493 0.000310116 17 6 -0.000160354 -0.000059460 -0.000096758 18 6 -0.000556950 0.000330547 -0.000132038 19 6 -0.001752190 0.000954807 -0.001628742 20 6 -0.000370144 0.000013494 -0.000266770 21 6 -0.000853251 0.000633994 0.000950125 22 6 -0.000150309 -0.000044957 0.001635668 23 6 -0.000343266 0.000183928 -0.000242156 24 6 0.001746542 -0.000675659 -0.000809744 25 6 0.000545867 -0.000101517 -0.000360459 26 6 -0.000196453 0.000228946 0.000555534 27 6 0.000667158 0.000224475 -0.000432508 28 6 -0.003862482 0.000971023 0.002237361 29 6 0.000495418 -0.000090207 -0.000385534 30 6 -0.000182258 0.000048124 -0.000043298 31 6 -0.001143210 0.000359494 0.000479907 32 1 0.000403272 0.000031367 0.000256577 33 1 -0.000283190 -0.000001602 0.000421092 34 1 -0.001732544 -0.001583202 0.000675885 35 1 0.000383830 -0.000395718 0.000169240 36 1 -0.000394148 0.000224060 0.000037091 37 1 0.000253721 -0.000405569 0.000192340 38 1 -0.000579835 0.000241582 -0.000163523 39 1 -0.000163553 0.000029838 -0.000492468 40 1 0.000371638 -0.000320063 0.000103134 41 1 -0.000032990 -0.000244808 -0.000468315 42 1 -0.000406144 0.000162014 -0.000048130 43 1 0.000266292 -0.000015676 -0.000210972 44 1 0.000584064 -0.000302396 0.000603178 45 1 -0.000532483 0.000192609 -0.000350792 46 1 -0.000025572 -0.000445113 0.000080172 47 1 0.000232173 0.000380020 0.000034641 48 1 -0.000248740 -0.000041823 -0.000075949 ------------------------------------------------------------------- Cartesian Forces: Max 0.005658005 RMS 0.001151710 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 0.004856519 RMS 0.000732812 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=-8.42411025D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05682638 RMS(Int)= 0.00069116 Iteration 2 RMS(Cart)= 0.00118559 RMS(Int)= 0.00000913 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28198 -0.00058 0.00000 -0.00184 -0.00184 3.28014 R2 3.24919 -0.00081 0.00000 -0.00257 -0.00257 3.24662 R3 2.56398 -0.00173 0.00000 -0.00323 -0.00323 2.56076 R4 2.53176 0.00373 0.00000 0.00651 0.00651 2.53828 R5 2.64582 0.00257 0.00000 0.00562 0.00562 2.65144 R6 1.83465 0.00142 0.00000 0.00267 0.00267 1.83732 R7 2.55406 0.00181 0.00000 0.00296 0.00296 2.55702 R8 2.54686 -0.00302 0.00000 -0.00566 -0.00566 2.54120 R9 2.72712 0.00260 0.00000 0.00663 0.00663 2.73375 R10 2.49337 0.00033 0.00000 0.00057 0.00058 2.49395 R11 2.56884 0.00018 0.00000 0.00068 0.00068 2.56953 R12 2.48905 0.00486 0.00000 0.00789 0.00789 2.49694 R13 2.45895 0.00088 0.00000 0.00138 0.00138 2.46033 R14 2.60627 0.00052 0.00000 0.00115 0.00115 2.60742 R15 2.19046 0.00168 0.00000 0.00131 0.00131 2.19176 R16 2.04147 0.00048 0.00000 0.00133 0.00133 2.04279 R17 2.04243 -0.00015 0.00000 -0.00042 -0.00042 2.04201 R18 2.93646 -0.00009 0.00000 -0.00032 -0.00032 2.93614 R19 2.06243 -0.00077 0.00000 -0.00222 -0.00222 2.06021 R20 2.06140 -0.00033 0.00000 -0.00095 -0.00095 2.06045 R21 2.95663 -0.00090 0.00000 -0.00338 -0.00338 2.95324 R22 2.88398 0.00080 0.00000 0.00267 0.00267 2.88665 R23 2.90128 -0.00001 0.00000 -0.00005 -0.00005 2.90123 R24 2.84594 -0.00019 0.00000 -0.00060 -0.00060 2.84533 R25 2.06534 -0.00057 0.00000 -0.00164 -0.00164 2.06370 R26 2.06286 0.00024 0.00000 0.00068 0.00068 2.06354 R27 2.06510 -0.00040 0.00000 -0.00115 -0.00115 2.06396 R28 2.06424 0.00006 0.00000 0.00017 0.00017 2.06441 R29 2.58114 0.00021 0.00000 0.00039 0.00039 2.58153 R30 2.04012 0.00019 0.00000 0.00052 0.00052 2.04064 R31 2.78666 -0.00007 0.00000 -0.00020 -0.00020 2.78646 R32 2.71440 -0.00090 0.00000 -0.00223 -0.00223 2.71217 R33 2.64389 0.00116 0.00000 0.00254 0.00254 2.64643 R34 2.64309 0.00134 0.00000 0.00290 0.00290 2.64600 R35 2.61818 -0.00017 0.00000 -0.00034 -0.00034 2.61783 R36 2.05020 -0.00030 0.00000 -0.00085 -0.00085 2.04935 R37 2.64339 0.00113 0.00000 0.00246 0.00246 2.64585 R38 2.04863 -0.00007 0.00000 -0.00020 -0.00020 2.04843 R39 2.64239 0.00091 0.00000 0.00198 0.00198 2.64437 R40 2.61935 -0.00031 0.00000 -0.00067 -0.00067 2.61868 R41 2.04866 0.00003 0.00000 0.00009 0.00009 2.04875 R42 2.04781 -0.00005 0.00000 -0.00013 -0.00013 2.04768 R43 2.63299 0.00070 0.00000 0.00152 0.00152 2.63451 R44 2.63539 0.00013 0.00000 0.00031 0.00031 2.63571 R45 2.61883 -0.00016 0.00000 -0.00035 -0.00035 2.61848 R46 2.04404 -0.00007 0.00000 -0.00020 -0.00020 2.04384 R47 2.61830 -0.00013 0.00000 -0.00031 -0.00031 2.61799 R48 2.62728 -0.00023 0.00000 -0.00051 -0.00051 2.62677 R49 2.04695 0.00005 0.00000 0.00015 0.00015 2.04710 R50 2.61533 0.00032 0.00000 0.00068 0.00068 2.61601 R51 2.04763 -0.00013 0.00000 -0.00035 -0.00035 2.04727 A1 1.56145 0.00033 0.00000 0.00082 0.00082 1.56227 A2 1.87134 -0.00163 0.00000 -0.01016 -0.01016 1.86119 A3 1.91273 -0.00053 0.00000 -0.00294 -0.00294 1.90979 A4 2.10222 0.00177 0.00000 0.00756 0.00756 2.10978 A5 2.26537 -0.00124 0.00000 -0.00448 -0.00448 2.26089 A6 1.78472 0.00239 0.00000 0.00890 0.00890 1.79362 A7 1.78436 0.00097 0.00000 0.00577 0.00576 1.79013 A8 1.95936 -0.00101 0.00000 -0.00352 -0.00351 1.95584 A9 2.01332 -0.00246 0.00000 -0.01015 -0.01014 2.00318 A10 2.12115 0.00121 0.00000 0.00499 0.00498 2.12613 A11 2.14869 0.00124 0.00000 0.00516 0.00516 2.15385 A12 1.92959 -0.00037 0.00000 -0.00154 -0.00155 1.92804 A13 2.14378 -0.00015 0.00000 -0.00133 -0.00133 2.14244 A14 2.20981 0.00052 0.00000 0.00287 0.00287 2.21268 A15 1.95475 -0.00099 0.00000 -0.00397 -0.00397 1.95078 A16 1.91005 -0.00015 0.00000 -0.00365 -0.00364 1.90640 A17 1.85274 0.00082 0.00000 0.00735 0.00736 1.86009 A18 1.92627 0.00073 0.00000 0.00336 0.00336 1.92963 A19 1.91850 -0.00001 0.00000 0.00055 0.00056 1.91905 A20 1.89951 -0.00041 0.00000 -0.00362 -0.00362 1.89589 A21 1.91925 -0.00002 0.00000 -0.00414 -0.00420 1.91505 A22 1.92851 -0.00068 0.00000 -0.00799 -0.00805 1.92047 A23 1.86480 0.00051 0.00000 0.00769 0.00771 1.87251 A24 1.91815 -0.00022 0.00000 -0.00432 -0.00436 1.91378 A25 1.90535 -0.00017 0.00000 0.00214 0.00215 1.90750 A26 1.92703 0.00061 0.00000 0.00703 0.00705 1.93408 A27 1.94076 0.00053 0.00000 0.00122 0.00120 1.94196 A28 1.92785 -0.00146 0.00000 -0.01127 -0.01127 1.91659 A29 1.88491 0.00045 0.00000 0.00536 0.00537 1.89028 A30 1.91599 0.00061 0.00000 0.00124 0.00122 1.91721 A31 1.90447 -0.00046 0.00000 0.00040 0.00039 1.90486 A32 1.88872 0.00033 0.00000 0.00331 0.00332 1.89203 A33 1.91817 0.00044 0.00000 0.00357 0.00356 1.92173 A34 1.92969 -0.00045 0.00000 -0.00407 -0.00407 1.92562 A35 1.92758 0.00012 0.00000 0.00115 0.00114 1.92871 A36 1.90096 -0.00009 0.00000 -0.00138 -0.00138 1.89958 A37 1.89416 -0.00001 0.00000 0.00239 0.00238 1.89655 A38 1.89258 -0.00001 0.00000 -0.00164 -0.00164 1.89094 A39 1.98432 0.00036 0.00000 0.00160 0.00158 1.98590 A40 2.13796 0.00111 0.00000 0.00438 0.00436 2.14232 A41 2.16085 -0.00146 0.00000 -0.00586 -0.00589 2.15496 A42 1.92640 -0.00018 0.00000 -0.00106 -0.00107 1.92534 A43 2.11384 -0.00031 0.00000 -0.00190 -0.00191 2.11193 A44 2.24262 0.00049 0.00000 0.00309 0.00309 2.24571 A45 1.99315 0.00051 0.00000 0.00217 0.00217 1.99532 A46 2.08162 -0.00024 0.00000 -0.00103 -0.00104 2.08059 A47 2.20833 -0.00026 0.00000 -0.00110 -0.00110 2.20723 A48 2.11509 -0.00033 0.00000 -0.00137 -0.00137 2.11372 A49 2.09031 -0.00018 0.00000 -0.00079 -0.00079 2.08952 A50 2.07778 0.00051 0.00000 0.00216 0.00216 2.07995 A51 2.10724 -0.00034 0.00000 -0.00131 -0.00131 2.10593 A52 2.09721 0.00053 0.00000 0.00295 0.00295 2.10015 A53 2.07852 -0.00019 0.00000 -0.00156 -0.00157 2.07695 A54 2.09037 -0.00059 0.00000 -0.00246 -0.00246 2.08792 A55 2.10238 -0.00036 0.00000 -0.00286 -0.00286 2.09952 A56 2.09038 0.00095 0.00000 0.00533 0.00533 2.09570 A57 2.09327 -0.00044 0.00000 -0.00184 -0.00184 2.09143 A58 2.09652 -0.00083 0.00000 -0.00338 -0.00338 2.09314 A59 2.09339 0.00127 0.00000 0.00522 0.00522 2.09861 A60 2.09188 -0.00091 0.00000 -0.00397 -0.00397 2.08791 A61 2.09026 0.00098 0.00000 0.00524 0.00524 2.09550 A62 2.10104 -0.00007 0.00000 -0.00127 -0.00127 2.09977 A63 2.10563 0.00006 0.00000 0.00037 0.00037 2.10600 A64 2.08163 0.00047 0.00000 0.00290 0.00290 2.08454 A65 2.09592 -0.00052 0.00000 -0.00328 -0.00328 2.09264 A66 2.09692 0.00077 0.00000 0.00305 0.00305 2.09997 A67 2.14021 -0.00009 0.00000 -0.00041 -0.00042 2.13980 A68 2.04539 -0.00068 0.00000 -0.00250 -0.00250 2.04289 A69 2.09382 0.00005 0.00000 0.00029 0.00029 2.09411 A70 2.08578 0.00035 0.00000 0.00220 0.00219 2.08798 A71 2.10350 -0.00039 0.00000 -0.00240 -0.00241 2.10108 A72 2.07273 -0.00064 0.00000 -0.00251 -0.00251 2.07021 A73 2.07572 0.00014 0.00000 0.00058 0.00058 2.07630 A74 2.13474 0.00051 0.00000 0.00193 0.00193 2.13666 A75 2.06482 -0.00036 0.00000 -0.00178 -0.00178 2.06304 A76 2.09709 0.00062 0.00000 0.00363 0.00363 2.10073 A77 2.12127 -0.00026 0.00000 -0.00185 -0.00185 2.11941 A78 2.08097 0.00008 0.00000 0.00033 0.00033 2.08129 A79 2.12118 -0.00036 0.00000 -0.00216 -0.00216 2.11902 A80 2.08104 0.00028 0.00000 0.00183 0.00183 2.08287 A81 2.08582 -0.00046 0.00000 -0.00191 -0.00191 2.08391 A82 2.05068 0.00006 0.00000 0.00016 0.00016 2.05084 A83 2.14663 0.00041 0.00000 0.00173 0.00174 2.14837 A84 3.13964 0.00012 0.00000 0.00720 0.00720 3.14684 A85 3.14479 -0.00015 0.00000 -0.00902 -0.00902 3.13577 D1 -0.00131 -0.00003 0.00000 -0.00277 -0.00278 -0.00409 D2 3.12954 0.00013 0.00000 0.00921 0.00925 3.13879 D3 0.00867 0.00002 0.00000 0.00176 0.00176 0.01043 D4 -3.10762 -0.00009 0.00000 -0.00329 -0.00328 -3.11090 D5 1.16519 0.00076 0.00000 0.05238 0.05239 1.21758 D6 -0.95532 0.00151 0.00000 0.06576 0.06574 -0.88959 D7 -3.05225 0.00084 0.00000 0.05712 0.05713 -2.99512 D8 0.00816 -0.00002 0.00000 -0.00166 -0.00167 0.00650 D9 3.07611 -0.00007 0.00000 -0.00014 -0.00014 3.07597 D10 -0.01039 0.00010 0.00000 0.00365 0.00364 -0.00675 D11 3.13273 0.00024 0.00000 0.00821 0.00820 3.14093 D12 -3.06933 -0.00002 0.00000 0.00126 0.00126 -3.06807 D13 0.07380 0.00012 0.00000 0.00582 0.00582 0.07962 D14 -1.61833 0.00024 0.00000 0.01274 0.01275 -1.60558 D15 2.52288 0.00009 0.00000 0.01373 0.01372 2.53660 D16 0.47564 0.00019 0.00000 0.01582 0.01582 0.49146 D17 1.43292 0.00026 0.00000 0.01486 0.01486 1.44778 D18 -0.70906 0.00011 0.00000 0.01584 0.01583 -0.69323 D19 -2.75630 0.00021 0.00000 0.01794 0.01794 -2.73837 D20 -0.00365 -0.00003 0.00000 -0.00072 -0.00071 -0.00436 D21 3.13099 0.00000 0.00000 -0.00011 -0.00011 3.13088 D22 -0.00229 0.00009 0.00000 0.00280 0.00279 0.00050 D23 -3.13681 0.00006 0.00000 0.00218 0.00218 -3.13463 D24 0.00748 -0.00010 0.00000 -0.00370 -0.00371 0.00377 D25 -3.13572 -0.00024 0.00000 -0.00849 -0.00851 3.13896 D26 -0.00646 0.00002 0.00000 0.00299 0.00299 -0.00347 D27 -3.13714 -0.00015 0.00000 -0.00925 -0.00922 3.13683 D28 0.01355 0.00000 0.00000 -0.00159 -0.00159 0.01196 D29 -3.14096 0.00004 0.00000 0.00143 0.00143 -3.13953 D30 0.90420 0.00094 0.00000 0.06930 0.06930 0.97350 D31 3.03089 -0.00007 0.00000 0.05381 0.05381 3.08470 D32 -1.13638 0.00044 0.00000 0.06113 0.06113 -1.07525 D33 3.03694 0.00058 0.00000 0.06427 0.06426 3.10120 D34 -1.11955 -0.00043 0.00000 0.04877 0.04877 -1.07078 D35 0.99636 0.00008 0.00000 0.05610 0.05609 1.05246 D36 -1.15090 0.00053 0.00000 0.06226 0.06226 -1.08865 D37 0.97579 -0.00048 0.00000 0.04676 0.04677 1.02256 D38 3.09170 0.00003 0.00000 0.05409 0.05409 -3.13739 D39 -1.02002 -0.00049 0.00000 -0.02034 -0.02032 -1.04034 D40 1.11179 -0.00036 0.00000 -0.02574 -0.02571 1.08608 D41 -3.10905 -0.00052 0.00000 -0.02495 -0.02493 -3.13399 D42 -3.14118 0.00014 0.00000 -0.00707 -0.00709 3.13492 D43 -1.00937 0.00026 0.00000 -0.01247 -0.01248 -1.02185 D44 1.05297 0.00010 0.00000 -0.01168 -0.01170 1.04127 D45 1.03914 0.00010 0.00000 -0.01143 -0.01144 1.02770 D46 -3.11223 0.00023 0.00000 -0.01683 -0.01683 -3.12906 D47 -1.04989 0.00007 0.00000 -0.01604 -0.01605 -1.06594 D48 -0.04286 0.00003 0.00000 0.02468 0.02469 -0.01816 D49 3.13875 -0.00002 0.00000 0.02040 0.02041 -3.12403 D50 2.03195 0.00020 0.00000 0.02525 0.02525 2.05720 D51 -1.06963 0.00015 0.00000 0.02097 0.02096 -1.04867 D52 -2.14073 0.00020 0.00000 0.02568 0.02568 -2.11505 D53 1.04087 0.00014 0.00000 0.02141 0.02139 1.06227 D54 0.99882 -0.00038 0.00000 0.00231 0.00231 1.00113 D55 3.09793 -0.00049 0.00000 0.00030 0.00029 3.09822 D56 -1.09051 -0.00072 0.00000 -0.00364 -0.00365 -1.09416 D57 -1.13986 0.00069 0.00000 0.01492 0.01493 -1.12493 D58 0.95925 0.00058 0.00000 0.01290 0.01291 0.97216 D59 3.05400 0.00035 0.00000 0.00897 0.00897 3.06297 D60 3.07618 0.00021 0.00000 0.00994 0.00994 3.08612 D61 -1.10790 0.00010 0.00000 0.00792 0.00792 -1.09998 D62 0.98685 -0.00013 0.00000 0.00398 0.00398 0.99083 D63 2.36171 0.00008 0.00000 0.02591 0.02591 2.38761 D64 -0.79173 0.00026 0.00000 0.03917 0.03916 -0.75257 D65 -1.77517 0.00018 0.00000 0.02072 0.02073 -1.75444 D66 1.35458 0.00036 0.00000 0.03399 0.03399 1.38857 D67 0.30169 0.00017 0.00000 0.02388 0.02389 0.32558 D68 -2.85174 0.00035 0.00000 0.03715 0.03714 -2.81460 D69 -0.01425 -0.00002 0.00000 -0.00053 -0.00054 -0.01479 D70 3.14137 -0.00007 0.00000 -0.00382 -0.00382 3.13755 D71 3.09966 0.00009 0.00000 0.00489 0.00490 3.10456 D72 -0.02790 0.00004 0.00000 0.00161 0.00161 -0.02629 D73 2.82320 0.00000 0.00000 0.00145 0.00146 2.82466 D74 -0.31869 0.00004 0.00000 0.00347 0.00347 -0.31522 D75 -0.33306 0.00006 0.00000 0.00491 0.00491 -0.32815 D76 2.80823 0.00010 0.00000 0.00692 0.00692 2.81515 D77 3.12740 0.00006 0.00000 0.00306 0.00306 3.13046 D78 -0.03672 0.00015 0.00000 0.00689 0.00689 -0.02983 D79 -0.01389 0.00003 0.00000 0.00106 0.00106 -0.01283 D80 3.10517 0.00011 0.00000 0.00489 0.00489 3.11006 D81 -3.13093 -0.00007 0.00000 -0.00344 -0.00344 -3.13437 D82 0.00600 -0.00010 0.00000 -0.00472 -0.00472 0.00128 D83 0.01037 -0.00004 0.00000 -0.00147 -0.00147 0.00890 D84 -3.13589 -0.00006 0.00000 -0.00275 -0.00275 -3.13863 D85 0.00731 0.00001 0.00000 0.00051 0.00051 0.00782 D86 3.13822 0.00004 0.00000 0.00150 0.00150 3.13971 D87 -3.11199 -0.00008 0.00000 -0.00333 -0.00333 -3.11532 D88 0.01891 -0.00005 0.00000 -0.00234 -0.00234 0.01658 D89 3.14113 -0.00004 0.00000 -0.00171 -0.00171 3.13942 D90 0.00293 -0.00004 0.00000 -0.00170 -0.00170 0.00123 D91 0.01015 -0.00006 0.00000 -0.00265 -0.00265 0.00750 D92 -3.12806 -0.00006 0.00000 -0.00263 -0.00264 -3.13069 D93 3.13860 0.00003 0.00000 0.00131 0.00130 3.13990 D94 -0.00124 0.00006 0.00000 0.00289 0.00289 0.00166 D95 -0.00639 0.00003 0.00000 0.00129 0.00129 -0.00510 D96 3.13696 0.00006 0.00000 0.00288 0.00288 3.13984 D97 -0.00033 0.00001 0.00000 0.00030 0.00030 -0.00003 D98 -3.13722 0.00003 0.00000 0.00157 0.00156 -3.13566 D99 3.13949 -0.00003 0.00000 -0.00129 -0.00129 3.13820 D100 0.00260 0.00000 0.00000 -0.00002 -0.00002 0.00258 D101 -3.10381 -0.00006 0.00000 -0.00358 -0.00358 -3.10739 D102 0.02415 0.00011 0.00000 0.00397 0.00397 0.02812 D103 -0.00010 0.00000 0.00000 0.00051 0.00051 0.00041 D104 3.12786 0.00017 0.00000 0.00805 0.00806 3.13592 D105 -0.02941 0.00011 0.00000 0.00511 0.00510 -0.02430 D106 3.10098 0.00008 0.00000 0.00373 0.00373 3.10471 D107 -3.13211 0.00002 0.00000 0.00083 0.00083 -3.13127 D108 -0.00172 0.00000 0.00000 -0.00055 -0.00054 -0.00226 D109 3.14152 -0.00003 0.00000 -0.00146 -0.00146 3.14006 D110 0.00192 0.00000 0.00000 -0.00025 -0.00025 0.00166 D111 0.01371 -0.00021 0.00000 -0.00911 -0.00911 0.00460 D112 -3.12590 -0.00018 0.00000 -0.00791 -0.00790 -3.13380 D113 -3.14151 0.00003 0.00000 0.00120 0.00121 -3.14031 D114 -0.00195 0.00005 0.00000 0.00211 0.00211 0.00016 D115 -0.00191 0.00000 0.00000 -0.00001 -0.00001 -0.00192 D116 3.13765 0.00002 0.00000 0.00090 0.00090 3.13855 D117 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D118 3.14141 -0.00002 0.00000 -0.00059 -0.00060 3.14082 D119 -3.13942 -0.00002 0.00000 -0.00094 -0.00093 -3.14036 D120 0.00188 -0.00004 0.00000 -0.00152 -0.00152 0.00036 D121 3.13233 -0.00003 0.00000 -0.00106 -0.00107 3.13126 D122 0.00172 0.00000 0.00000 0.00030 0.00030 0.00202 D123 -0.00898 -0.00001 0.00000 -0.00049 -0.00049 -0.00948 D124 -3.13959 0.00002 0.00000 0.00087 0.00087 -3.13871 Item Value Threshold Converged? Maximum Force 0.004857 0.000002 NO RMS Force 0.000733 0.000001 NO Maximum Displacement 0.221402 0.000006 NO RMS Displacement 0.056877 0.000004 NO Predicted change in Energy=-4.449397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.013239 7.880692 6.658298 2 9 0 -1.981154 10.862893 2.858881 3 9 0 2.407297 9.460678 0.005389 4 8 0 1.039187 8.350808 4.466263 5 7 0 1.105897 11.129541 5.099431 6 7 0 2.135517 10.866303 5.936995 7 7 0 2.709644 12.480942 4.468039 8 7 0 -0.518976 7.356635 6.471769 9 7 0 3.827709 4.369300 11.973140 10 6 0 3.069717 11.701075 5.522096 11 6 0 1.470233 12.089213 4.230741 12 6 0 -0.117106 10.359342 5.161262 13 6 0 -0.083673 9.145956 4.191375 14 6 0 -1.389679 8.303955 4.357796 15 6 0 -1.399639 7.098075 3.407641 16 6 0 -1.515360 7.833282 5.782493 17 6 0 -2.218719 7.207179 8.024597 18 6 0 -0.895998 7.002834 7.751024 19 6 0 3.024050 4.814313 11.265113 20 6 0 0.113285 6.446109 8.670617 21 6 0 -0.102752 6.423385 10.054095 22 6 0 0.846136 5.886182 10.908540 23 6 0 2.036841 5.369465 10.383595 24 6 0 2.268932 5.396277 9.003898 25 6 0 1.310641 5.931903 8.158275 26 6 0 0.057705 9.650537 2.756518 27 6 0 1.176691 9.310174 1.997832 28 6 0 1.317522 9.804825 0.711174 29 6 0 0.378870 10.642015 0.130375 30 6 0 -0.742036 10.989263 0.875468 31 6 0 -0.881141 10.491915 2.159864 32 1 0 4.039129 11.753552 5.997542 33 1 0 0.808765 12.464789 3.463234 34 1 0 0.876525 7.927140 5.326117 35 1 0 -2.243140 8.946162 4.130262 36 1 0 -2.762440 6.985174 8.930785 37 1 0 -1.010458 6.843107 10.473590 38 1 0 0.673519 5.873233 11.978612 39 1 0 3.192651 4.996851 8.600679 40 1 0 1.483424 5.949870 7.088707 41 1 0 1.933732 8.664306 2.421504 42 1 0 0.524035 11.011703 -0.877468 43 1 0 -1.508004 11.641032 0.472751 44 1 0 -0.962406 11.008865 4.932874 45 1 0 -0.213607 10.010918 6.189919 46 1 0 -0.521046 6.474029 3.583861 47 1 0 -2.297202 6.496587 3.567300 48 1 0 -1.389243 7.430624 2.367098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939058 0.000000 3 F 8.725811 5.419144 0.000000 4 O 4.631219 4.244610 4.796138 0.000000 5 N 5.472876 3.823749 5.516159 2.850739 0.000000 6 N 5.995318 5.140212 6.101934 3.113311 1.353117 7 N 7.662305 5.216422 5.397096 4.455158 2.190192 8 N 2.555538 5.242593 7.402983 2.727326 4.331091 9 N 9.347513 12.608702 13.083072 8.943235 10.017834 10 C 7.272458 5.771184 5.991013 4.057355 2.088513 11 C 6.611067 3.911258 5.063683 3.770536 1.344743 12 C 4.095413 3.004862 5.810614 2.419555 1.446640 13 C 4.033480 2.885109 4.881236 1.403082 2.484805 14 C 2.847351 3.024030 5.890542 2.431738 3.842116 15 C 3.712542 3.848786 5.625831 2.939030 5.039106 16 C 1.735777 4.235920 7.170118 2.919933 4.266484 17 C 1.718038 6.332875 9.528168 4.958183 5.915623 18 C 2.539173 6.325401 8.771979 4.043715 5.297947 19 C 8.189889 11.502266 12.196330 7.916491 9.032001 20 C 3.985299 7.594138 9.457076 4.707628 5.972703 21 C 4.703841 8.660759 10.793609 6.020203 6.939556 22 C 6.077615 9.877158 11.579851 6.900332 7.829818 23 C 6.759246 10.146101 11.161649 6.700637 7.871945 24 C 6.290906 9.257881 9.874799 5.552626 7.033337 25 C 4.974299 7.951991 8.951227 4.422188 6.034393 26 C 5.271331 2.374286 3.622891 2.361319 2.962330 27 C 6.427976 3.622751 2.346673 2.651875 3.596529 28 C 7.604345 4.075956 1.343197 4.036376 4.588732 29 C 7.857804 3.614311 2.350680 4.948290 5.045569 30 C 6.947136 2.342074 3.607202 4.798751 4.612635 31 C 5.621409 1.355094 4.064361 3.686662 3.604989 32 H 8.072889 6.847502 6.620124 4.787811 3.130470 33 H 6.769793 3.273372 4.851461 4.240756 2.132678 34 H 4.111829 4.782492 5.745010 0.972266 3.218598 35 H 2.849429 2.314931 6.237457 3.352763 4.113695 36 H 2.455412 7.246733 10.607403 6.020738 6.842447 37 H 4.432174 8.665145 11.318832 6.523970 7.192639 38 H 6.777007 10.729096 12.618788 7.918805 8.668267 39 H 7.113541 9.702936 9.717075 5.742807 7.363639 40 H 4.912566 7.350683 7.959442 3.583164 5.561362 41 H 6.560259 4.511254 2.587679 2.253782 3.732826 42 H 8.894003 4.500935 2.594569 5.991761 6.006311 43 H 7.393705 2.554013 4.505769 5.767313 5.338565 44 H 4.119280 2.315298 6.167001 3.359966 2.078505 45 H 3.548969 3.865993 6.739459 2.701193 2.044889 46 H 4.200226 4.681842 5.504610 2.595238 5.159234 47 H 3.461607 4.434678 6.603435 3.921448 5.949182 48 H 4.610241 3.517483 4.910449 3.339238 5.231956 6 7 8 9 10 6 N 0.000000 7 N 2.257103 0.000000 8 N 4.432842 6.379455 0.000000 9 N 9.028267 11.107446 7.621215 0.000000 10 C 1.319741 1.359736 5.714434 9.795175 0.000000 11 C 2.202138 1.321325 5.601469 11.184788 2.092032 12 C 2.435792 3.601702 3.300785 9.891605 3.476535 13 C 3.306295 4.359047 2.931101 9.933338 4.271220 14 C 4.635353 5.853530 2.474756 10.034745 5.725577 15 C 5.752782 6.854626 3.198641 10.398998 6.755270 16 C 4.748894 6.417101 1.301950 8.880972 6.004212 17 C 6.058601 8.046766 2.307106 7.759114 7.377342 18 C 5.235187 7.334052 1.379787 6.861134 6.539762 19 C 8.112022 10.250671 6.480168 1.159831 8.967264 20 C 5.576757 7.798843 2.462467 5.386719 6.802084 21 C 6.457544 8.706755 3.725219 4.832238 7.645756 22 C 7.154046 9.404445 4.869363 3.510567 8.232319 23 C 7.070871 9.274674 5.077738 2.595033 8.049242 24 C 6.272549 8.423818 4.245835 3.507259 7.246701 25 C 5.473830 7.646239 2.867344 4.830171 6.582336 26 C 3.988837 4.239490 4.404275 11.271668 4.574423 27 C 4.342567 4.301817 5.167951 11.443203 4.660514 28 C 5.394910 4.818053 6.523099 12.754523 5.459938 29 C 6.070663 5.256375 7.198134 13.838083 6.118245 30 C 5.823615 5.200554 6.675652 13.706378 6.052048 31 C 4.848413 4.709313 5.343564 12.488397 5.326908 32 H 2.101098 2.153139 6.350913 9.501560 1.081000 33 H 3.230314 2.150170 6.075148 12.127220 3.151837 34 H 3.255290 4.983345 1.893521 8.096334 4.369335 35 H 5.111151 6.094164 3.313909 10.923077 6.144364 36 H 6.929352 8.947808 3.349309 7.715491 8.238504 37 H 6.831102 9.038306 4.064459 5.637041 8.047669 38 H 7.973037 10.208640 5.826477 3.494389 9.021757 39 H 6.531708 8.562922 4.886411 3.488640 7.378307 40 H 5.091462 7.143278 2.523729 5.643719 6.168222 41 H 4.153093 4.399665 4.912274 10.642743 4.486212 42 H 7.003921 5.959025 8.273976 14.838258 6.921716 43 H 6.613124 5.869951 7.437906 14.615296 6.815792 44 H 3.259711 3.983345 3.987933 10.797887 4.133323 45 H 2.512775 4.196580 2.686616 9.033589 3.752710 46 H 5.646826 6.877654 3.019771 9.680990 6.631165 47 H 6.660245 7.854446 3.512508 10.615933 7.727337 48 H 6.080460 6.835243 4.196566 11.351843 6.933477 11 12 13 14 15 11 C 0.000000 12 C 2.525464 0.000000 13 C 3.328504 1.553738 0.000000 14 C 4.745884 2.547472 1.562790 0.000000 15 C 5.815937 3.918665 2.557308 1.535266 0.000000 16 C 5.425371 2.953307 2.510876 1.505686 2.488744 17 C 7.199720 4.748852 4.796964 3.916076 4.690317 18 C 6.622892 4.310417 4.233668 3.667510 4.373523 19 C 10.238208 8.824466 8.857699 8.908963 9.301853 20 C 7.307423 5.261373 5.233695 4.930610 5.514791 21 C 8.275708 6.279473 6.464073 6.135189 6.805327 22 C 9.135649 7.346306 7.524026 7.331898 7.923110 23 C 9.128727 7.537315 7.556589 7.527450 7.966268 24 C 8.259318 6.714987 6.538747 6.589862 6.904537 25 C 7.305030 5.533785 5.292499 5.230870 5.592326 26 C 3.180521 2.513116 1.527548 2.544070 3.010461 27 C 3.577025 3.575185 2.535176 3.628796 3.676740 28 C 4.198703 4.708389 3.809102 4.783242 4.688325 29 C 4.483130 5.063172 4.352455 5.144451 5.144228 30 C 4.166759 4.376684 3.850515 4.444877 4.688890 31 C 3.516938 3.099954 2.564098 3.142720 3.652935 32 H 3.135838 4.462900 5.201854 6.637803 7.613229 33 H 1.080586 2.858924 3.513018 4.790192 5.803599 34 H 4.344559 2.632506 1.922272 2.493053 3.090117 35 H 4.866006 2.753191 2.169551 1.092061 2.156177 36 H 8.127555 5.708950 5.857198 4.953371 5.689912 37 H 8.523416 6.432948 6.754869 6.299271 7.081250 38 H 9.965072 8.199178 8.480867 8.260873 8.902795 39 H 8.506743 7.179164 6.884136 7.066593 7.243751 40 H 6.771978 5.071508 4.589694 4.610240 4.814632 41 H 3.901046 3.819078 2.726601 3.863177 3.812730 42 H 5.305668 6.107609 5.435392 6.196950 6.113850 43 H 4.815938 5.055636 4.699180 5.122856 5.409600 44 H 2.752795 1.090217 2.189161 2.798180 4.220401 45 H 3.315570 1.090343 2.181563 2.766503 4.199095 46 H 5.992824 4.212721 2.774809 2.168439 1.091977 47 H 6.775779 4.713216 3.508323 2.171419 1.092198 48 H 5.775139 4.243003 2.823981 2.173842 1.092441 16 17 18 19 20 16 C 0.000000 17 C 2.431820 0.000000 18 C 2.224493 1.366086 0.000000 19 C 7.731723 6.611610 5.701334 0.000000 20 C 3.594161 2.536694 1.474532 4.226904 0.000000 21 C 4.714855 3.034883 2.503824 3.719216 1.400429 22 C 5.970278 4.410839 3.775161 2.453438 2.420514 23 C 6.313372 5.201140 4.266129 1.435218 2.791688 24 C 5.535098 4.937349 3.763974 2.453972 2.420752 25 C 4.152814 3.755074 2.486363 3.719841 1.400201 26 C 3.864385 6.237367 5.732798 10.226653 6.726664 27 C 4.873603 7.230027 6.535983 10.464606 7.338920 28 C 6.134369 8.528711 7.893688 11.798435 8.722608 29 C 6.589653 8.992458 8.540680 12.842954 9.519028 30 C 5.885333 8.221606 7.949126 12.659310 9.062901 31 C 4.538062 6.853736 6.590522 11.418898 7.729640 32 H 6.801993 7.996194 7.071032 8.771016 7.122256 33 H 5.677269 7.590399 7.150128 11.149287 7.989058 34 H 2.436844 4.169014 3.142667 7.040826 3.736532 35 H 2.120857 4.265032 4.324493 9.783740 5.693665 36 H 3.490879 1.079859 2.208111 6.606451 2.937359 37 H 4.820971 2.754998 2.729648 4.584732 2.161277 38 H 6.857468 5.077272 4.648857 2.674955 3.403657 39 H 6.176802 5.873700 4.632810 2.675996 3.404076 40 H 3.774406 4.020271 2.684966 4.594060 2.150807 41 H 4.887033 7.124656 6.258726 9.706733 6.876470 42 H 7.656146 10.062000 9.619688 13.860013 10.591472 43 H 6.533940 8.786042 8.652207 13.550597 9.839756 44 H 3.333457 5.058645 4.898435 9.713988 5.995546 45 H 2.569563 3.904801 3.457062 7.952655 4.355294 46 H 2.769515 4.810378 4.217283 8.621137 5.126231 47 H 2.702797 4.514265 4.441082 9.508001 5.644186 48 H 3.441361 5.722347 5.423372 10.271169 6.554480 21 22 23 24 25 21 C 0.000000 22 C 1.385298 0.000000 23 C 2.407732 1.400122 0.000000 24 C 2.789758 2.427348 1.399339 0.000000 25 C 2.415236 2.789590 2.407436 1.385747 0.000000 26 C 7.980907 9.013736 8.967544 7.875151 6.676606 27 C 8.652970 9.551633 9.305378 8.099169 7.027213 28 C 10.037006 10.934543 10.665156 9.439795 8.393979 29 C 10.793934 11.790043 11.648054 10.479957 9.354172 30 C 10.271471 11.367773 11.388976 10.315949 9.101080 31 C 8.915027 10.036712 10.118491 9.095564 7.847201 32 H 7.875372 8.290907 8.000199 7.251670 6.782700 33 H 8.987151 9.935394 9.987152 9.099171 8.060639 34 H 5.057079 5.943895 5.784991 4.676552 3.491497 35 H 6.785091 8.053084 8.379449 7.530791 6.159546 36 H 2.941322 4.259240 5.268232 5.276803 4.277399 37 H 1.084469 2.133501 3.386111 3.873979 3.402715 38 H 2.146865 1.083982 2.157894 3.409069 3.873543 39 H 3.873899 3.409291 2.157203 1.084150 2.147558 40 H 3.396130 3.873153 3.391080 2.142765 1.083584 41 H 8.211300 8.996145 8.617511 7.356649 6.384734 42 H 11.872008 12.856309 12.686014 11.498654 10.395565 43 H 11.000033 12.147673 12.252481 11.226873 9.980290 44 H 6.927664 8.075970 8.396944 7.649570 6.430047 45 H 5.273949 6.356248 6.647896 5.947805 4.778716 46 H 6.483939 7.474334 7.348417 6.190503 4.957242 47 H 6.848319 8.009180 8.155746 7.184487 5.866212 48 H 7.858723 8.963172 8.958273 7.846523 6.563024 26 27 28 29 30 26 C 0.000000 27 C 1.394123 0.000000 28 C 2.407151 1.385641 0.000000 29 C 2.825386 2.428521 1.385382 0.000000 30 C 2.443384 2.785777 2.381526 1.390026 0.000000 31 C 1.394757 2.378536 2.721197 2.393529 1.384333 32 H 5.547850 5.491932 6.257025 7.004045 7.048355 33 H 2.997258 3.497766 3.861098 3.822991 3.358377 34 H 3.200531 3.616678 5.001787 5.883361 5.639558 35 H 2.770777 4.046604 5.010567 5.074441 4.125684 36 H 7.292389 8.305914 9.599923 10.034317 9.219701 37 H 8.281052 9.094422 10.464035 11.106035 10.458805 38 H 9.984701 10.567956 11.951038 12.775320 12.306802 39 H 8.101783 8.140420 9.427461 10.560838 10.538959 40 H 5.873284 6.107597 7.453934 8.464907 8.303764 41 H 2.145777 1.081551 2.146095 3.402675 3.867219 42 H 3.908464 3.404190 2.147081 1.083277 2.162457 43 H 3.410148 3.868638 3.378180 2.162302 1.083370 44 H 2.760835 4.009459 4.946770 4.999760 4.063434 45 H 3.462906 4.471862 5.692405 6.121060 5.429529 46 H 3.333114 3.666268 4.767270 5.487123 5.269874 47 H 4.018750 4.737872 5.671694 6.013184 5.463391 48 H 2.678306 3.202044 3.963016 4.294437 3.912512 31 32 33 34 35 31 C 0.000000 32 H 6.366204 0.000000 33 H 2.906336 4.166993 0.000000 34 H 4.437636 5.009421 4.905628 0.000000 35 H 2.850766 7.129873 4.705295 3.492963 0.000000 36 H 7.853782 8.809239 8.524893 5.207975 5.211541 37 H 9.080119 8.345406 9.168314 5.588588 6.795598 38 H 10.961615 9.037626 10.769335 6.965302 8.918878 39 H 9.395510 7.290120 9.372639 4.967272 8.070286 40 H 7.107379 6.434672 7.486214 2.717471 5.622939 41 H 3.366321 5.173411 4.098100 3.177715 4.521677 42 H 3.386750 7.757060 4.586308 6.937091 6.082851 43 H 2.135363 7.829857 3.871561 6.560040 4.602188 44 H 2.821955 5.167537 2.723345 3.610172 2.557188 45 H 4.113186 4.599950 3.808089 2.505329 3.081379 46 H 4.277949 7.382033 6.137765 2.664619 3.061961 47 H 4.466402 8.584337 6.728841 3.900315 2.514013 48 H 3.110083 7.831670 5.601391 3.759791 2.476842 36 37 38 39 40 36 H 0.000000 37 H 2.338776 0.000000 38 H 4.725620 2.457951 0.000000 39 H 6.286932 4.958082 4.304009 0.000000 40 H 4.742623 4.298226 4.957115 2.473007 0.000000 41 H 8.200260 8.764765 10.035763 7.295020 5.417908 42 H 11.100255 12.189272 13.845757 11.538424 9.486966 43 H 9.735962 11.103351 13.054171 11.502370 9.225445 44 H 5.950924 6.932199 8.870929 8.176895 6.018566 45 H 4.812902 5.387006 7.170523 6.523436 4.492198 46 H 5.820199 6.916944 8.500576 6.414208 4.071436 47 H 5.405750 7.033677 8.942254 7.597539 5.195415 48 H 6.720572 8.136576 9.952972 8.110151 5.721752 41 42 43 44 45 41 H 0.000000 42 H 4.287275 0.000000 43 H 4.950159 2.519589 0.000000 44 H 4.493501 5.997465 4.537622 0.000000 45 H 4.541517 7.175906 6.084303 1.771090 0.000000 46 H 3.489172 6.448731 6.111547 4.751776 4.404048 47 H 4.890057 6.935532 6.055111 4.899706 4.854896 48 H 3.545010 5.197304 4.618462 4.423710 4.759622 46 47 48 46 H 0.000000 47 H 1.776376 0.000000 48 H 1.774641 1.771242 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323445 0.0736526 0.0658735 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.3628782497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3131.3202327409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.046978 -0.017078 0.021972 Rot= 0.999999 0.000690 0.000540 -0.000890 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3620. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3610 146. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3620. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3658 3558. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99714006 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000997602 -0.000478490 -0.000483814 2 9 0.000142095 -0.000567229 -0.000025882 3 9 0.000933364 -0.000316897 -0.000521349 4 8 0.002874340 0.002312359 -0.003279459 5 7 0.002688957 0.000874034 0.000849822 6 7 -0.000350242 -0.001435636 0.001356578 7 7 0.000729378 0.001383625 -0.000649067 8 7 -0.001189743 -0.001255141 0.001459723 9 7 -0.000165974 -0.000200976 0.000199270 10 6 -0.002576272 -0.000027047 -0.001570546 11 6 0.000081702 -0.000423737 0.000710425 12 6 -0.000369756 -0.000062977 -0.000477779 13 6 -0.000333411 0.000213834 0.000088772 14 6 0.000587155 -0.000027675 -0.000620493 15 6 -0.000258298 0.000013827 -0.000117478 16 6 -0.002641830 0.001182803 0.000178439 17 6 0.000491387 0.000053215 -0.000236789 18 6 0.000152896 -0.000277763 0.000821664 19 6 0.000522780 0.000326726 -0.000319386 20 6 0.000212470 -0.000106296 -0.000008249 21 6 -0.000135161 0.000096019 -0.000337854 22 6 0.000446750 -0.000224390 0.000049496 23 6 -0.000615904 0.000008546 0.000139651 24 6 0.000360379 -0.000210343 0.000256732 25 6 -0.000474577 0.000314081 0.000094738 26 6 -0.000107691 -0.000569429 0.000275950 27 6 -0.000083583 -0.000171805 0.000160579 28 6 -0.001394316 0.000499270 0.000956493 29 6 0.000521285 -0.000142293 -0.000310470 30 6 -0.000076744 -0.000054706 0.000135843 31 6 -0.000692385 -0.000236510 0.000294267 32 1 -0.000228114 -0.000070854 -0.000092481 33 1 0.000384531 0.000283265 0.000006241 34 1 -0.000573477 -0.001262487 0.001567018 35 1 -0.000151169 0.000231231 -0.000193423 36 1 -0.000021296 0.000062931 -0.000112207 37 1 0.000017671 -0.000055584 -0.000013830 38 1 0.000004277 -0.000005147 -0.000087201 39 1 -0.000103334 0.000025618 0.000040827 40 1 0.000078880 -0.000152077 0.000044588 41 1 0.000070698 -0.000123193 0.000067866 42 1 -0.000127888 0.000036619 0.000051025 43 1 0.000026608 0.000015136 -0.000046391 44 1 0.000353046 0.000434112 -0.000112581 45 1 0.000172093 0.000125432 -0.000245822 46 1 -0.000055934 0.000007537 -0.000004211 47 1 -0.000094441 -0.000092793 -0.000018537 48 1 -0.000028803 0.000051251 0.000079295 ------------------------------------------------------------------- Cartesian Forces: Max 0.003279459 RMS 0.000748914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003342463 RMS 0.000654527 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= -2.03D-04 DEPred=-4.45D-04 R= 4.57D-01 Trust test= 4.57D-01 RLast= 2.39D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00225 0.00261 0.00299 0.00462 0.00710 Eigenvalues --- 0.01039 0.01102 0.01266 0.01369 0.01482 Eigenvalues --- 0.01607 0.01636 0.01703 0.01711 0.01797 Eigenvalues --- 0.02024 0.02100 0.02108 0.02157 0.02163 Eigenvalues --- 0.02184 0.02191 0.02192 0.02206 0.02216 Eigenvalues --- 0.02220 0.02224 0.02230 0.02245 0.02251 Eigenvalues --- 0.02260 0.02262 0.02273 0.02277 0.02375 Eigenvalues --- 0.02461 0.02518 0.02553 0.04240 0.04394 Eigenvalues --- 0.04649 0.05167 0.05384 0.05582 0.05612 Eigenvalues --- 0.05808 0.06614 0.07276 0.09448 0.12636 Eigenvalues --- 0.15319 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16396 Eigenvalues --- 0.17271 0.17517 0.18758 0.21977 0.22123 Eigenvalues --- 0.22381 0.22862 0.23406 0.23530 0.23668 Eigenvalues --- 0.23843 0.24370 0.24536 0.24717 0.24970 Eigenvalues --- 0.24989 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26088 0.27278 0.28935 0.29046 Eigenvalues --- 0.30696 0.31224 0.32809 0.34039 0.34486 Eigenvalues --- 0.34541 0.34587 0.34629 0.34683 0.35078 Eigenvalues --- 0.35316 0.35417 0.35504 0.35526 0.35556 Eigenvalues --- 0.35573 0.35617 0.35810 0.35891 0.36031 Eigenvalues --- 0.36219 0.38425 0.40113 0.41966 0.42597 Eigenvalues --- 0.43172 0.43277 0.44754 0.45835 0.46025 Eigenvalues --- 0.46806 0.46856 0.46941 0.47131 0.47500 Eigenvalues --- 0.47925 0.48107 0.48261 0.49674 0.51797 Eigenvalues --- 0.52553 0.53665 0.54031 0.56328 0.59193 Eigenvalues --- 0.62080 0.64299 1.28218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.17778223D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.64214 0.35786 Iteration 1 RMS(Cart)= 0.06587068 RMS(Int)= 0.00077734 Iteration 2 RMS(Cart)= 0.00140641 RMS(Int)= 0.00000942 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28014 -0.00099 0.00066 -0.00362 -0.00296 3.27719 R2 3.24662 0.00013 0.00092 -0.00224 -0.00133 3.24530 R3 2.56076 -0.00028 0.00115 -0.00332 -0.00216 2.55859 R4 2.53828 0.00111 -0.00233 0.00725 0.00492 2.54320 R5 2.65144 0.00091 -0.00201 0.00646 0.00445 2.65589 R6 1.83732 0.00203 -0.00096 0.00491 0.00396 1.84128 R7 2.55702 -0.00109 -0.00106 0.00145 0.00039 2.55741 R8 2.54120 0.00028 0.00203 -0.00488 -0.00285 2.53835 R9 2.73375 0.00089 -0.00237 0.00758 0.00521 2.73896 R10 2.49395 0.00007 -0.00021 0.00059 0.00038 2.49432 R11 2.56953 -0.00012 -0.00025 0.00047 0.00022 2.56975 R12 2.49694 -0.00082 -0.00282 0.00644 0.00362 2.50056 R13 2.46033 0.00125 -0.00050 0.00255 0.00206 2.46239 R14 2.60742 0.00019 -0.00041 0.00133 0.00092 2.60834 R15 2.19176 0.00008 -0.00047 0.00125 0.00078 2.19254 R16 2.04279 -0.00025 -0.00047 0.00078 0.00030 2.04310 R17 2.04201 -0.00014 0.00015 -0.00064 -0.00049 2.04152 R18 2.93614 0.00069 0.00012 0.00133 0.00145 2.93759 R19 2.06021 0.00001 0.00079 -0.00203 -0.00124 2.05898 R20 2.06045 -0.00029 0.00034 -0.00140 -0.00107 2.05938 R21 2.95324 0.00219 0.00121 0.00219 0.00341 2.95665 R22 2.88665 -0.00159 -0.00096 -0.00095 -0.00191 2.88474 R23 2.90123 0.00006 0.00002 0.00009 0.00011 2.90134 R24 2.84533 0.00205 0.00022 0.00358 0.00380 2.84913 R25 2.06370 0.00029 0.00059 -0.00097 -0.00038 2.06332 R26 2.06354 -0.00005 -0.00024 0.00054 0.00030 2.06383 R27 2.06396 0.00012 0.00041 -0.00083 -0.00042 2.06354 R28 2.06441 -0.00006 -0.00006 0.00004 -0.00002 2.06440 R29 2.58153 -0.00058 -0.00014 -0.00044 -0.00058 2.58095 R30 2.04064 -0.00010 -0.00019 0.00030 0.00012 2.04076 R31 2.78646 0.00021 0.00007 0.00020 0.00027 2.78673 R32 2.71217 0.00012 0.00080 -0.00186 -0.00106 2.71111 R33 2.64643 -0.00017 -0.00091 0.00210 0.00120 2.64762 R34 2.64600 -0.00019 -0.00104 0.00241 0.00137 2.64737 R35 2.61783 0.00028 0.00012 0.00006 0.00018 2.61801 R36 2.04935 -0.00004 0.00030 -0.00086 -0.00055 2.04879 R37 2.64585 -0.00036 -0.00088 0.00176 0.00088 2.64673 R38 2.04843 -0.00009 0.00007 -0.00034 -0.00027 2.04816 R39 2.64437 -0.00020 -0.00071 0.00154 0.00083 2.64520 R40 2.61868 0.00031 0.00024 -0.00020 0.00004 2.61872 R41 2.04875 -0.00011 -0.00003 -0.00012 -0.00016 2.04859 R42 2.04768 -0.00003 0.00005 -0.00018 -0.00014 2.04754 R43 2.63451 -0.00050 -0.00054 0.00067 0.00013 2.63464 R44 2.63571 -0.00041 -0.00011 -0.00030 -0.00041 2.63529 R45 2.61848 -0.00026 0.00013 -0.00068 -0.00055 2.61793 R46 2.04384 0.00015 0.00007 0.00008 0.00015 2.04399 R47 2.61799 -0.00007 0.00011 -0.00035 -0.00024 2.61775 R48 2.62677 0.00027 0.00018 -0.00005 0.00013 2.62690 R49 2.04710 -0.00005 -0.00005 0.00004 -0.00001 2.04709 R50 2.61601 0.00001 -0.00024 0.00065 0.00041 2.61642 R51 2.04727 0.00001 0.00013 -0.00031 -0.00019 2.04709 A1 1.56227 0.00077 -0.00029 0.00261 0.00231 1.56459 A2 1.86119 -0.00003 0.00364 -0.00952 -0.00588 1.85530 A3 1.90979 0.00090 0.00105 -0.00039 0.00067 1.91045 A4 2.10978 -0.00063 -0.00271 0.00553 0.00281 2.11259 A5 2.26089 -0.00027 0.00160 -0.00464 -0.00305 2.25784 A6 1.79362 -0.00183 -0.00318 0.00324 0.00006 1.79367 A7 1.79013 -0.00159 -0.00206 0.00099 -0.00107 1.78906 A8 1.95584 0.00113 0.00126 -0.00001 0.00125 1.95709 A9 2.00318 0.00209 0.00363 -0.00351 0.00011 2.00329 A10 2.12613 -0.00110 -0.00178 0.00145 -0.00034 2.12580 A11 2.15385 -0.00099 -0.00185 0.00206 0.00021 2.15406 A12 1.92804 0.00043 0.00055 -0.00031 0.00024 1.92828 A13 2.14244 0.00025 0.00048 0.00003 0.00050 2.14295 A14 2.21268 -0.00067 -0.00103 0.00023 -0.00080 2.21188 A15 1.95078 0.00145 0.00142 0.00063 0.00205 1.95284 A16 1.90640 -0.00069 0.00130 -0.00448 -0.00318 1.90322 A17 1.86009 -0.00064 -0.00263 0.00264 0.00001 1.86010 A18 1.92963 0.00009 -0.00120 0.00607 0.00488 1.93451 A19 1.91905 -0.00054 -0.00020 -0.00235 -0.00255 1.91650 A20 1.89589 0.00027 0.00129 -0.00281 -0.00152 1.89437 A21 1.91505 -0.00082 0.00150 -0.00293 -0.00142 1.91363 A22 1.92047 0.00227 0.00288 0.00658 0.00948 1.92994 A23 1.87251 -0.00082 -0.00276 0.00038 -0.00237 1.87014 A24 1.91378 0.00002 0.00156 -0.00173 -0.00017 1.91362 A25 1.90750 0.00134 -0.00077 0.00280 0.00201 1.90951 A26 1.93408 -0.00200 -0.00252 -0.00507 -0.00759 1.92649 A27 1.94196 -0.00084 -0.00043 0.00249 0.00201 1.94398 A28 1.91659 0.00334 0.00403 0.00875 0.01277 1.92935 A29 1.89028 -0.00105 -0.00192 -0.00389 -0.00580 1.88448 A30 1.91721 -0.00126 -0.00044 0.00165 0.00115 1.91836 A31 1.90486 0.00066 -0.00014 -0.00476 -0.00490 1.89996 A32 1.89203 -0.00088 -0.00119 -0.00461 -0.00578 1.88625 A33 1.92173 0.00003 -0.00127 0.00348 0.00221 1.92394 A34 1.92562 0.00008 0.00146 -0.00345 -0.00199 1.92362 A35 1.92871 -0.00012 -0.00041 0.00051 0.00010 1.92881 A36 1.89958 -0.00004 0.00049 -0.00132 -0.00083 1.89875 A37 1.89655 0.00004 -0.00085 0.00237 0.00152 1.89807 A38 1.89094 0.00000 0.00059 -0.00162 -0.00103 1.88991 A39 1.98590 -0.00131 -0.00057 -0.00166 -0.00226 1.98364 A40 2.14232 -0.00082 -0.00156 0.00176 0.00015 2.14247 A41 2.15496 0.00213 0.00211 -0.00009 0.00196 2.15692 A42 1.92534 0.00018 0.00038 -0.00083 -0.00045 1.92488 A43 2.11193 -0.00018 0.00068 -0.00223 -0.00155 2.11039 A44 2.24571 0.00000 -0.00111 0.00308 0.00198 2.24769 A45 1.99532 -0.00077 -0.00078 -0.00008 -0.00087 1.99445 A46 2.08059 0.00051 0.00037 0.00041 0.00078 2.08137 A47 2.20723 0.00026 0.00039 -0.00030 0.00010 2.20733 A48 2.11372 -0.00013 0.00049 -0.00161 -0.00112 2.11260 A49 2.08952 0.00031 0.00028 0.00006 0.00034 2.08987 A50 2.07995 -0.00018 -0.00077 0.00155 0.00077 2.08072 A51 2.10593 0.00008 0.00047 -0.00098 -0.00051 2.10541 A52 2.10015 -0.00004 -0.00105 0.00263 0.00157 2.10172 A53 2.07695 -0.00005 0.00056 -0.00159 -0.00103 2.07593 A54 2.08792 0.00005 0.00088 -0.00217 -0.00129 2.08663 A55 2.09952 -0.00003 0.00102 -0.00272 -0.00170 2.09782 A56 2.09570 -0.00002 -0.00191 0.00490 0.00299 2.09869 A57 2.09143 0.00016 0.00066 -0.00128 -0.00062 2.09082 A58 2.09314 -0.00012 0.00121 -0.00341 -0.00219 2.09094 A59 2.09861 -0.00004 -0.00187 0.00468 0.00281 2.10142 A60 2.08791 0.00000 0.00142 -0.00368 -0.00226 2.08565 A61 2.09550 0.00000 -0.00187 0.00483 0.00296 2.09846 A62 2.09977 0.00000 0.00046 -0.00116 -0.00070 2.09907 A63 2.10600 0.00009 -0.00013 0.00063 0.00049 2.10649 A64 2.08454 0.00010 -0.00104 0.00312 0.00208 2.08662 A65 2.09264 -0.00019 0.00117 -0.00376 -0.00259 2.09005 A66 2.09997 0.00000 -0.00109 0.00298 0.00187 2.10184 A67 2.13980 -0.00056 0.00015 -0.00167 -0.00154 2.13825 A68 2.04289 0.00057 0.00089 -0.00089 -0.00001 2.04288 A69 2.09411 -0.00033 -0.00010 -0.00081 -0.00091 2.09320 A70 2.08798 0.00014 -0.00078 0.00243 0.00165 2.08963 A71 2.10108 0.00019 0.00086 -0.00160 -0.00073 2.10035 A72 2.07021 -0.00020 0.00090 -0.00287 -0.00197 2.06824 A73 2.07630 -0.00001 -0.00021 0.00049 0.00028 2.07659 A74 2.13666 0.00021 -0.00069 0.00238 0.00168 2.13835 A75 2.06304 -0.00011 0.00064 -0.00179 -0.00116 2.06188 A76 2.10073 0.00019 -0.00130 0.00397 0.00267 2.10340 A77 2.11941 -0.00008 0.00066 -0.00217 -0.00151 2.11791 A78 2.08129 -0.00010 -0.00012 0.00013 0.00002 2.08131 A79 2.11902 -0.00001 0.00077 -0.00214 -0.00136 2.11766 A80 2.08287 0.00011 -0.00066 0.00200 0.00135 2.08422 A81 2.08391 -0.00031 0.00068 -0.00251 -0.00183 2.08208 A82 2.05084 0.00054 -0.00006 0.00158 0.00152 2.05236 A83 2.14837 -0.00024 -0.00062 0.00097 0.00035 2.14872 A84 3.14684 -0.00047 -0.00258 -0.01191 -0.01449 3.13235 A85 3.13577 0.00041 0.00323 0.00791 0.01113 3.14690 D1 -0.00409 0.00023 0.00100 0.00871 0.00969 0.00560 D2 3.13879 -0.00028 -0.00331 -0.00602 -0.00933 3.12946 D3 0.01043 -0.00016 -0.00063 -0.00601 -0.00665 0.00378 D4 -3.11090 -0.00007 0.00117 -0.00697 -0.00581 -3.11671 D5 1.21758 0.00038 -0.01875 0.06531 0.04656 1.26414 D6 -0.88959 -0.00056 -0.02353 0.06516 0.04164 -0.84795 D7 -2.99512 0.00106 -0.02044 0.06727 0.04682 -2.94830 D8 0.00650 -0.00003 0.00060 -0.00291 -0.00232 0.00418 D9 3.07597 0.00009 0.00005 0.00339 0.00346 3.07943 D10 -0.00675 -0.00007 -0.00130 0.00264 0.00134 -0.00541 D11 3.14093 0.00009 -0.00293 0.01088 0.00795 -3.13430 D12 -3.06807 -0.00018 -0.00045 -0.00496 -0.00541 -3.07347 D13 0.07962 -0.00002 -0.00208 0.00328 0.00121 0.08083 D14 -1.60558 0.00038 -0.00456 0.02336 0.01880 -1.58678 D15 2.53660 -0.00023 -0.00491 0.01836 0.01346 2.55006 D16 0.49146 0.00015 -0.00566 0.02253 0.01687 0.50832 D17 1.44778 0.00057 -0.00532 0.03141 0.02609 1.47387 D18 -0.69323 -0.00004 -0.00567 0.02641 0.02075 -0.67247 D19 -2.73837 0.00034 -0.00642 0.03058 0.02416 -2.71421 D20 -0.00436 0.00010 0.00026 0.00238 0.00264 -0.00173 D21 3.13088 0.00001 0.00004 0.00031 0.00035 3.13124 D22 0.00050 -0.00013 -0.00100 -0.00088 -0.00187 -0.00137 D23 -3.13463 -0.00004 -0.00078 0.00123 0.00045 -3.13418 D24 0.00377 0.00011 0.00133 -0.00108 0.00025 0.00402 D25 3.13896 -0.00005 0.00304 -0.00974 -0.00668 3.13228 D26 -0.00347 -0.00023 -0.00107 -0.00882 -0.00988 -0.01335 D27 3.13683 0.00028 0.00330 0.00603 0.00932 -3.13704 D28 0.01196 0.00010 0.00057 0.00406 0.00463 0.01659 D29 -3.13953 0.00009 -0.00051 0.00632 0.00580 -3.13373 D30 0.97350 -0.00130 -0.02480 0.01425 -0.01054 0.96295 D31 3.08470 0.00100 -0.01926 0.01944 0.00017 3.08487 D32 -1.07525 -0.00061 -0.02188 0.01385 -0.00803 -1.08328 D33 3.10120 -0.00111 -0.02300 0.01324 -0.00975 3.09145 D34 -1.07078 0.00119 -0.01745 0.01842 0.00097 -1.06981 D35 1.05246 -0.00043 -0.02007 0.01284 -0.00723 1.04522 D36 -1.08865 -0.00106 -0.02228 0.01209 -0.01018 -1.09883 D37 1.02256 0.00124 -0.01674 0.01727 0.00053 1.02309 D38 -3.13739 -0.00038 -0.01936 0.01169 -0.00767 3.13813 D39 -1.04034 0.00044 0.00727 0.02717 0.03443 -1.00591 D40 1.08608 0.00057 0.00920 0.03688 0.04610 1.13218 D41 -3.13399 0.00080 0.00892 0.03402 0.04294 -3.09105 D42 3.13492 0.00001 0.00254 0.02774 0.03027 -3.11800 D43 -1.02185 0.00013 0.00446 0.03745 0.04193 -0.97991 D44 1.04127 0.00037 0.00419 0.03459 0.03878 1.08005 D45 1.02770 -0.00039 0.00409 0.02864 0.03271 1.06041 D46 -3.12906 -0.00026 0.00602 0.03835 0.04438 -3.08468 D47 -1.06594 -0.00003 0.00575 0.03549 0.04122 -1.02472 D48 -0.01816 0.00030 -0.00884 -0.03232 -0.04115 -0.05932 D49 -3.12403 0.00005 -0.00730 -0.04684 -0.05414 3.10501 D50 2.05720 -0.00041 -0.00903 -0.03407 -0.04310 2.01410 D51 -1.04867 -0.00066 -0.00750 -0.04859 -0.05609 -1.10476 D52 -2.11505 -0.00079 -0.00919 -0.03762 -0.04681 -2.16186 D53 1.06227 -0.00104 -0.00766 -0.05215 -0.05980 1.00246 D54 1.00113 0.00139 -0.00083 0.01566 0.01483 1.01596 D55 3.09822 0.00141 -0.00010 0.01404 0.01393 3.11215 D56 -1.09416 0.00139 0.00131 0.01014 0.01144 -1.08272 D57 -1.12493 -0.00142 -0.00534 0.00182 -0.00352 -1.12845 D58 0.97216 -0.00139 -0.00462 0.00020 -0.00441 0.96775 D59 3.06297 -0.00141 -0.00321 -0.00370 -0.00691 3.05606 D60 3.08612 0.00000 -0.00356 0.00932 0.00576 3.09188 D61 -1.09998 0.00002 -0.00283 0.00770 0.00487 -1.09511 D62 0.99083 0.00000 -0.00142 0.00380 0.00237 0.99320 D63 2.38761 0.00003 -0.00927 0.01583 0.00655 2.39416 D64 -0.75257 -0.00053 -0.01402 -0.00033 -0.01436 -0.76693 D65 -1.75444 0.00036 -0.00742 0.02581 0.01841 -1.73603 D66 1.38857 -0.00020 -0.01216 0.00965 -0.00250 1.38606 D67 0.32558 -0.00010 -0.00855 0.01824 0.00970 0.33528 D68 -2.81460 -0.00066 -0.01329 0.00208 -0.01121 -2.82581 D69 -0.01479 0.00008 0.00019 0.00253 0.00272 -0.01207 D70 3.13755 0.00009 0.00137 0.00007 0.00144 3.13899 D71 3.10456 -0.00002 -0.00175 0.00350 0.00174 3.10629 D72 -0.02629 -0.00002 -0.00058 0.00104 0.00046 -0.02583 D73 2.82466 0.00000 -0.00052 0.00126 0.00073 2.82539 D74 -0.31522 -0.00001 -0.00124 0.00303 0.00179 -0.31344 D75 -0.32815 -0.00001 -0.00176 0.00382 0.00206 -0.32609 D76 2.81515 -0.00002 -0.00248 0.00559 0.00311 2.81826 D77 3.13046 0.00003 -0.00110 0.00389 0.00279 3.13326 D78 -0.02983 0.00003 -0.00247 0.00732 0.00486 -0.02498 D79 -0.01283 0.00004 -0.00038 0.00213 0.00175 -0.01108 D80 3.11006 0.00003 -0.00175 0.00556 0.00381 3.11387 D81 -3.13437 -0.00003 0.00123 -0.00411 -0.00288 -3.13725 D82 0.00128 -0.00006 0.00169 -0.00609 -0.00440 -0.00312 D83 0.00890 -0.00003 0.00053 -0.00237 -0.00184 0.00705 D84 -3.13863 -0.00006 0.00098 -0.00435 -0.00337 3.14118 D85 0.00782 -0.00001 -0.00018 0.00023 0.00004 0.00786 D86 3.13971 -0.00002 -0.00054 0.00085 0.00032 3.14003 D87 -3.11532 0.00000 0.00119 -0.00321 -0.00202 -3.11734 D88 0.01658 -0.00001 0.00084 -0.00258 -0.00174 0.01483 D89 3.13942 -0.00004 0.00061 -0.00296 -0.00234 3.13707 D90 0.00123 -0.00003 0.00061 -0.00238 -0.00178 -0.00055 D91 0.00750 -0.00003 0.00095 -0.00354 -0.00259 0.00491 D92 -3.13069 -0.00001 0.00094 -0.00297 -0.00202 -3.13272 D93 3.13990 0.00005 -0.00047 0.00271 0.00225 -3.14104 D94 0.00166 0.00004 -0.00104 0.00399 0.00296 0.00461 D95 -0.00510 0.00003 -0.00046 0.00215 0.00168 -0.00342 D96 3.13984 0.00002 -0.00103 0.00343 0.00240 -3.14095 D97 -0.00003 0.00000 -0.00011 0.00025 0.00014 0.00011 D98 -3.13566 0.00003 -0.00056 0.00221 0.00165 -3.13401 D99 3.13820 0.00001 0.00046 -0.00103 -0.00056 3.13764 D100 0.00258 0.00003 0.00001 0.00094 0.00095 0.00353 D101 -3.10739 -0.00001 0.00128 -0.00570 -0.00443 -3.11182 D102 0.02812 -0.00009 -0.00142 -0.00111 -0.00254 0.02558 D103 0.00041 0.00020 -0.00018 0.00801 0.00783 0.00824 D104 3.13592 0.00012 -0.00288 0.01260 0.00972 -3.13754 D105 -0.02430 -0.00013 -0.00183 0.00310 0.00127 -0.02303 D106 3.10471 0.00007 -0.00133 0.00727 0.00592 3.11063 D107 -3.13127 -0.00036 -0.00030 -0.01105 -0.01134 3.14057 D108 -0.00226 -0.00016 0.00019 -0.00689 -0.00669 -0.00895 D109 3.14006 -0.00008 0.00052 -0.00419 -0.00367 3.13639 D110 0.00166 -0.00011 0.00009 -0.00405 -0.00396 -0.00229 D111 0.00460 0.00000 0.00326 -0.00883 -0.00558 -0.00098 D112 -3.13380 -0.00003 0.00283 -0.00869 -0.00587 -3.13967 D113 -3.14031 -0.00007 -0.00043 -0.00144 -0.00188 3.14100 D114 0.00016 0.00002 -0.00076 0.00233 0.00158 0.00174 D115 -0.00192 -0.00004 0.00000 -0.00159 -0.00159 -0.00351 D116 3.13855 0.00004 -0.00032 0.00218 0.00186 3.14041 D117 0.00010 0.00008 0.00000 0.00288 0.00289 0.00298 D118 3.14082 0.00012 0.00021 0.00349 0.00370 -3.13867 D119 -3.14036 0.00000 0.00033 -0.00094 -0.00060 -3.14095 D120 0.00036 0.00003 0.00054 -0.00033 0.00022 0.00058 D121 3.13126 0.00021 0.00038 0.00550 0.00588 3.13714 D122 0.00202 0.00002 -0.00011 0.00144 0.00133 0.00335 D123 -0.00948 0.00018 0.00018 0.00490 0.00508 -0.00440 D124 -3.13871 -0.00001 -0.00031 0.00084 0.00053 -3.13819 Item Value Threshold Converged? Maximum Force 0.003342 0.000002 NO RMS Force 0.000655 0.000001 NO Maximum Displacement 0.301853 0.000006 NO RMS Displacement 0.065729 0.000004 NO Predicted change in Energy=-3.143961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996771 7.877726 6.631083 2 9 0 -2.044149 10.756331 2.881137 3 9 0 2.372166 9.620412 -0.047307 4 8 0 1.095926 8.343257 4.396877 5 7 0 1.169645 11.105670 5.091298 6 7 0 2.226306 10.816123 5.885727 7 7 0 2.747274 12.489781 4.463216 8 7 0 -0.503575 7.348756 6.479870 9 7 0 3.752840 4.377889 12.062849 10 6 0 3.144128 11.670378 5.473307 11 6 0 1.500796 12.099739 4.250792 12 6 0 -0.053526 10.331404 5.162792 13 6 0 -0.041811 9.136236 4.168850 14 6 0 -1.346154 8.290824 4.347499 15 6 0 -1.360573 7.078191 3.405939 16 6 0 -1.488174 7.832821 5.776908 17 6 0 -2.223138 7.209301 8.010918 18 6 0 -0.897958 6.999364 7.755622 19 6 0 2.971974 4.824198 11.329896 20 6 0 0.097399 6.442757 8.690563 21 6 0 -0.139299 6.424650 10.071368 22 6 0 0.797521 5.890705 10.941187 23 6 0 1.995845 5.373299 10.433291 24 6 0 2.248867 5.393014 9.056712 25 6 0 1.301912 5.925488 8.196421 26 6 0 0.057217 9.665419 2.740397 27 6 0 1.178926 9.387238 1.960557 28 6 0 1.274060 9.902091 0.677954 29 6 0 0.285750 10.695525 0.118818 30 6 0 -0.841263 10.974838 0.883140 31 6 0 -0.934537 10.458881 2.164572 32 1 0 4.128024 11.709108 5.919800 33 1 0 0.811650 12.505661 3.524562 34 1 0 0.937032 7.871408 5.234428 35 1 0 -2.197991 8.931557 4.110861 36 1 0 -2.781215 6.993860 8.910010 37 1 0 -1.053461 6.843073 10.477157 38 1 0 0.607766 5.881633 12.008248 39 1 0 3.177058 4.991250 8.666520 40 1 0 1.490492 5.936390 7.129502 41 1 0 1.972904 8.772730 2.362936 42 1 0 0.394278 11.082023 -0.887322 43 1 0 -1.646617 11.587392 0.496283 44 1 0 -0.901568 10.987711 4.969828 45 1 0 -0.127653 9.960908 6.184974 46 1 0 -0.488479 6.446955 3.589643 47 1 0 -2.263706 6.485947 3.567228 48 1 0 -1.345499 7.403095 2.363049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.822442 0.000000 3 F 8.744332 5.419404 0.000000 4 O 4.685996 4.240338 4.796946 0.000000 5 N 5.490863 3.916034 5.482455 2.849312 0.000000 6 N 6.039061 5.221870 6.054081 3.099919 1.353325 7 N 7.678851 5.335313 5.358993 4.463744 2.190700 8 N 2.553175 5.189972 7.485609 2.808254 4.340760 9 N 9.343992 12.593388 13.268239 9.030529 10.026886 10 C 7.309945 5.871376 5.939316 4.052601 2.088878 11 C 6.612056 4.030799 5.037857 3.781060 1.343236 12 C 4.103548 3.057629 5.790909 2.420867 1.449395 13 C 4.047003 2.879630 4.882385 1.405438 2.489419 14 C 2.847796 2.952310 5.908302 2.443142 3.847835 15 C 3.703776 3.777751 5.685168 2.935428 5.046089 16 C 1.734213 4.152290 7.212433 2.973651 4.271487 17 C 1.717336 6.239239 9.584637 5.036202 5.934378 18 C 2.537936 6.260124 8.857161 4.130712 5.313694 19 C 8.187111 11.477509 12.361399 7.998130 9.034677 20 C 3.984279 7.546031 9.571961 4.800489 5.987251 21 C 4.702353 8.607632 10.904491 6.116100 6.958906 22 C 6.076339 9.834318 11.710560 6.995145 7.845734 23 C 6.756859 10.116008 11.314704 6.787400 7.879059 24 C 6.290801 9.237580 10.038389 5.634472 7.037305 25 C 4.973951 7.923724 9.097085 4.508278 6.040991 26 C 5.259290 2.371843 3.623852 2.360287 2.972971 27 C 6.444291 3.620787 2.347277 2.651875 3.571363 28 C 7.601171 4.073605 1.345802 4.036345 4.575708 29 C 7.818218 3.614213 2.352998 4.948873 5.067055 30 C 6.875840 2.342365 3.609200 4.798361 4.665775 31 C 5.555618 1.353950 4.065677 3.685354 3.662191 32 H 8.120844 6.945285 6.561407 4.779316 3.130904 33 H 6.750728 3.410241 4.849549 4.262318 2.131384 34 H 4.174385 4.769507 5.745898 0.974361 3.245773 35 H 2.846073 2.205830 6.217010 3.358241 4.126620 36 H 2.453812 7.144702 10.662535 6.100940 6.862860 37 H 4.431618 8.602010 11.411086 6.621195 7.219377 38 H 6.774287 10.681736 12.744724 8.014416 8.686223 39 H 7.112728 9.693700 9.899888 5.813511 7.361932 40 H 4.914543 7.333084 8.115169 3.662777 5.565849 41 H 6.611791 4.509980 2.585971 2.256204 3.678558 42 H 8.848342 4.500365 2.598841 5.992988 6.028735 43 H 7.295225 2.556604 4.507230 5.767199 5.410873 44 H 4.101421 2.391999 6.144794 3.363241 2.078122 45 H 3.573584 3.901409 6.723568 2.703929 2.046848 46 H 4.193924 4.636034 5.610840 2.599602 5.167975 47 H 3.444074 4.330716 6.661910 3.927473 5.954203 48 H 4.600879 3.464205 4.954527 3.313746 5.241979 6 7 8 9 10 6 N 0.000000 7 N 2.257449 0.000000 8 N 4.452851 6.408202 0.000000 9 N 9.051960 11.161020 7.623173 0.000000 10 C 1.319940 1.359852 5.744156 9.847486 0.000000 11 C 2.201601 1.323240 5.617662 11.212800 2.092710 12 C 2.440332 3.604508 3.291417 9.876413 3.480555 13 C 3.303640 4.371717 2.957892 9.967771 4.274774 14 C 4.637429 5.865218 2.478798 10.041784 5.731620 15 C 5.743447 6.875867 3.202609 10.410606 6.756813 16 C 4.765427 6.430559 1.303039 8.883571 6.023060 17 C 6.109267 8.073082 2.306611 7.755472 7.426185 18 C 5.274957 7.366975 1.380273 6.859611 6.585271 19 C 8.130077 10.293830 6.478857 1.160243 9.011074 20 C 5.614773 7.839567 2.463568 5.385001 6.852833 21 C 6.511582 8.750399 3.726328 4.827419 7.709781 22 C 7.201308 9.450579 4.870535 3.504375 8.295113 23 C 7.096322 9.319376 5.077309 2.594866 8.097729 24 C 6.282178 8.468336 4.247467 3.511306 7.283377 25 C 5.487451 7.688682 2.869150 4.832326 6.619130 26 C 3.990259 4.263981 4.434532 11.336830 4.584505 27 C 4.306469 4.283549 5.235495 11.566110 4.627544 28 C 5.372441 4.816088 6.583444 12.894843 5.442371 29 C 6.085848 5.305870 7.230967 13.949664 6.147457 30 C 5.870353 5.290519 6.677267 13.769946 6.118558 31 C 4.895462 4.792082 5.336704 12.527005 5.389895 32 H 2.101218 2.153499 6.385769 9.572073 1.081160 33 H 3.229689 2.151271 6.087473 12.149634 3.152104 34 H 3.279902 5.020071 1.974751 8.170728 4.400058 35 H 5.126025 6.102521 3.314892 10.926225 6.155943 36 H 6.987936 8.974594 3.349504 7.712170 8.294001 37 H 6.900958 9.082862 4.066497 5.629572 8.121647 38 H 8.028332 10.255370 5.826705 3.486505 9.091103 39 H 6.524253 8.607000 4.887364 3.498969 7.403273 40 H 5.089223 7.185786 2.528458 5.646685 6.193232 41 H 4.080407 4.339043 5.010967 10.796810 4.409370 42 H 7.021483 6.012207 8.307764 14.964367 6.954527 43 H 6.681354 5.988083 7.421313 14.660031 6.908610 44 H 3.263726 3.978306 3.959876 10.754729 4.133665 45 H 2.522313 4.198196 2.655489 8.987643 3.759429 46 H 5.633089 6.910064 3.027687 9.698713 6.635374 47 H 6.654778 7.871388 3.510839 10.621596 7.730210 48 H 6.067603 6.858270 4.202381 11.367983 6.931101 11 12 13 14 15 11 C 0.000000 12 C 2.524810 0.000000 13 C 3.341960 1.554505 0.000000 14 C 4.756291 2.549423 1.564592 0.000000 15 C 5.840988 3.921518 2.560608 1.535325 0.000000 16 C 5.428587 2.945891 2.525215 1.507697 2.491434 17 C 7.205734 4.750428 4.820037 3.919112 4.686901 18 C 6.637143 4.305615 4.261941 3.672064 4.374925 19 C 10.257269 8.804325 8.885784 8.911655 9.308090 20 C 7.326836 5.252573 5.264989 4.935728 5.518760 21 C 8.293108 6.274089 6.496301 6.140178 6.807831 22 C 9.154675 7.337161 7.556620 7.337073 7.927639 23 C 9.149500 7.520697 7.586499 7.531121 7.972194 24 C 8.284722 6.697113 6.568875 6.595314 6.913691 25 C 7.330001 5.518353 5.323140 5.236533 5.600560 26 C 3.207979 2.514717 1.526538 2.538058 3.024371 27 C 3.564609 3.558750 2.535697 3.643576 3.724229 28 C 4.200743 4.696868 3.808464 4.788242 4.728382 29 C 4.530051 5.068468 4.352176 5.131027 5.157582 30 C 4.253437 4.398859 3.849087 4.411420 4.670980 31 C 3.602163 3.127580 2.561929 3.104041 3.626508 32 H 3.136958 4.467268 5.203174 6.642546 7.608520 33 H 1.080327 2.856522 3.535043 4.806058 5.847226 34 H 4.377687 2.652907 1.921816 2.485054 3.041637 35 H 4.872164 2.768549 2.166649 1.091861 2.152475 36 H 8.131047 5.711492 5.879857 4.955606 5.685081 37 H 8.539577 6.435122 6.787988 6.305106 7.081788 38 H 9.982006 8.191339 8.512964 8.264931 8.905382 39 H 8.534584 7.157515 6.911661 7.071109 7.253905 40 H 6.802496 5.056490 4.620869 4.618384 4.826718 41 H 3.854332 3.791448 2.729933 3.897034 3.882188 42 H 5.353536 6.112924 5.435175 6.182495 6.127174 43 H 4.925956 5.088394 4.698012 5.078336 5.374087 44 H 2.743168 1.089563 2.192877 2.803239 4.235656 45 H 3.311722 1.089779 2.179957 2.765907 4.189652 46 H 6.028955 4.213423 2.786975 2.170209 1.092133 47 H 6.793629 4.713626 3.510385 2.169863 1.091978 48 H 5.807188 4.252382 2.822108 2.173960 1.092432 16 17 18 19 20 16 C 0.000000 17 C 2.433053 0.000000 18 C 2.226727 1.365779 0.000000 19 C 7.731779 6.610107 5.699400 0.000000 20 C 3.596624 2.536612 1.474674 4.224807 0.000000 21 C 4.716438 3.033729 2.503705 3.718247 1.401062 22 C 5.972101 4.410165 3.775129 2.452912 2.420793 23 C 6.314233 5.199866 4.264751 1.434657 2.790150 24 C 5.538523 4.938766 3.765063 2.452305 2.421743 25 C 4.156506 3.756137 2.487356 3.717609 1.400927 26 C 3.868727 6.245873 5.759574 10.281669 6.766953 27 C 4.908582 7.274910 6.602891 10.574539 7.425137 28 C 6.157203 8.558848 7.952161 11.921903 8.806443 29 C 6.584518 8.985184 8.566420 12.937409 9.570598 30 C 5.851473 8.178880 7.939686 12.708496 9.076161 31 C 4.500187 6.811757 6.574909 11.446119 7.731928 32 H 6.825518 8.059671 7.128283 8.832189 7.187317 33 H 5.674301 7.575537 7.151498 11.162218 7.997283 34 H 2.485437 4.258399 3.237911 7.112047 3.832872 35 H 2.118201 4.263478 4.325244 9.783323 5.695315 36 H 3.491725 1.079922 2.208914 6.607758 2.939097 37 H 4.822957 2.754015 2.730451 4.583356 2.162556 38 H 6.857820 5.074974 4.647726 2.677277 3.403287 39 H 6.179706 5.874664 4.633358 2.676478 3.404666 40 H 3.781324 4.023461 2.688240 4.590759 2.152679 41 H 4.951535 7.207689 6.361425 9.848625 6.998940 42 H 7.649373 10.051245 9.645644 13.966578 10.646446 43 H 6.481274 8.716065 8.620237 13.580845 9.831332 44 H 3.308900 5.027042 4.864932 9.666627 5.958054 45 H 2.558572 3.911070 3.439629 7.903398 4.325045 46 H 2.775634 4.810186 4.222347 8.632473 5.134458 47 H 2.701520 4.502363 4.435258 9.509615 5.641387 48 H 3.443756 5.718936 5.426152 10.280838 6.560613 21 22 23 24 25 21 C 0.000000 22 C 1.385394 0.000000 23 C 2.407316 1.400588 0.000000 24 C 2.792335 2.430091 1.399778 0.000000 25 C 2.416956 2.790942 2.406251 1.385768 0.000000 26 C 8.017751 9.058117 9.020044 7.934268 6.730865 27 C 8.734981 9.644840 9.410967 8.213040 7.133361 28 C 10.115651 11.029608 10.779496 9.564811 8.505380 29 C 10.838556 11.852083 11.731960 10.576219 9.435757 30 C 10.277183 11.388518 11.429427 10.368845 9.141839 31 C 8.912062 10.044762 10.140119 9.126810 7.869979 32 H 7.960594 8.376180 8.065995 7.298252 6.827897 33 H 8.985748 9.938016 10.000172 9.124693 8.084881 34 H 5.162130 6.042330 5.864283 4.740592 3.562745 35 H 6.786047 8.054392 8.379892 7.533742 6.162594 36 H 2.941508 4.260280 5.269431 5.280715 4.280485 37 H 1.084175 2.132713 3.385326 3.876300 3.404630 38 H 2.145805 1.083840 2.160013 3.412260 3.874763 39 H 3.876397 3.412524 2.159330 1.084068 2.147083 40 H 3.398410 3.874433 3.389318 2.141151 1.083511 41 H 8.330354 9.125458 8.757128 7.503684 6.525838 42 H 11.919258 12.923854 12.779313 11.605522 10.484657 43 H 10.982174 12.145866 12.273003 11.261707 10.002155 44 H 6.886819 8.032652 8.352607 7.611077 6.394711 45 H 5.254456 6.328038 6.603302 5.895793 4.730137 46 H 6.491162 7.483877 7.359356 6.204249 4.969892 47 H 6.842565 8.006291 8.156261 7.189733 5.870023 48 H 7.863234 8.970190 8.967355 7.859072 6.574217 26 27 28 29 30 26 C 0.000000 27 C 1.394190 0.000000 28 C 2.406323 1.385350 0.000000 29 C 2.825955 2.429276 1.385254 0.000000 30 C 2.443614 2.786120 2.380647 1.390094 0.000000 31 C 1.394537 2.378396 2.719917 2.393786 1.384550 32 H 5.554884 5.455627 6.235974 7.031487 7.113431 33 H 3.041556 3.507929 3.885303 3.892590 3.471693 34 H 3.195737 3.615865 4.999871 5.879564 5.632700 35 H 2.739103 4.029270 4.978144 5.021649 4.053873 36 H 7.297812 8.349005 9.626516 10.019664 9.167456 37 H 8.310036 9.164541 10.526126 11.132388 10.448047 38 H 10.025627 10.656997 12.040913 12.831048 12.321057 39 H 8.167019 8.263606 9.568435 10.675281 10.608074 40 H 5.934996 6.222815 7.576022 8.558649 8.357038 41 H 2.146911 1.081633 2.145461 3.402896 3.867636 42 H 3.909056 3.405640 2.148569 1.083271 2.161616 43 H 3.410730 3.868911 3.376922 2.161469 1.083271 44 H 2.763710 3.993205 4.932759 5.002739 4.087154 45 H 3.462168 4.458918 5.682916 6.124444 5.444882 46 H 3.373057 3.752256 4.849994 5.540434 5.286903 47 H 4.022360 4.780230 5.703835 6.009310 5.420131 48 H 2.688515 3.235977 3.993321 4.305536 3.898940 31 32 33 34 35 31 C 0.000000 32 H 6.426066 0.000000 33 H 3.014639 4.167733 0.000000 34 H 4.429650 5.037867 4.941220 0.000000 35 H 2.777962 7.141814 4.709130 3.494951 0.000000 36 H 7.804969 8.883271 8.502452 5.301449 5.208326 37 H 9.065720 8.443672 9.158718 5.701382 6.797164 38 H 10.964846 9.133503 10.765326 7.067692 8.918690 39 H 9.437984 7.319728 9.407511 5.009220 8.072868 40 H 7.140324 6.460978 7.524078 2.764403 5.629221 41 H 3.366849 5.090986 4.078316 3.182904 4.525133 42 H 3.386460 7.789160 4.654639 6.933862 6.027121 43 H 2.136301 7.923120 4.007090 6.552388 4.519142 44 H 2.854858 5.169106 2.707043 3.627920 2.578043 45 H 4.130699 4.608395 3.799454 2.530435 3.106092 46 H 4.280812 7.377804 6.196975 2.601243 3.060612 47 H 4.417957 8.583136 6.759926 3.865719 2.506165 48 H 3.089678 7.819953 5.660263 3.697848 2.473415 36 37 38 39 40 36 H 0.000000 37 H 2.337481 0.000000 38 H 4.724544 2.455256 0.000000 39 H 6.290528 4.960337 4.308270 0.000000 40 H 4.747203 4.301228 4.958262 2.469862 0.000000 41 H 8.284335 8.872601 10.161402 7.448809 5.567558 42 H 11.080819 12.215401 13.906306 11.666931 9.588988 43 H 9.652909 11.066989 13.044664 11.555505 9.261473 44 H 5.916837 6.894328 8.825501 8.139918 5.991827 45 H 4.823960 5.385244 7.147856 6.463489 4.439288 46 H 5.819111 6.921992 8.508481 6.428835 4.087494 47 H 5.391764 7.024198 8.936519 7.605183 5.204403 48 H 6.715017 8.138652 9.957909 8.124301 5.736998 41 42 43 44 45 41 H 0.000000 42 H 4.288248 0.000000 43 H 4.950520 2.516945 0.000000 44 H 4.468178 5.999527 4.574639 0.000000 45 H 4.520186 7.179602 6.108511 1.769138 0.000000 46 H 3.601728 6.504332 6.110176 4.763825 4.383356 47 H 4.962717 6.930498 5.986338 4.908013 4.846718 48 H 3.589944 5.208286 4.591713 4.454418 4.757380 46 47 48 46 H 0.000000 47 H 1.775797 0.000000 48 H 1.775731 1.770399 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344593 0.0731509 0.0651047 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4143228944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.3718783625 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.020842 0.005868 -0.007294 Rot= 1.000000 -0.000109 0.000537 -0.000382 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3658 3472. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3658 3472. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99702391 A.U. after 11 cycles NFock= 11 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 -0.000147656 0.000709520 -0.000238085 2 9 -0.000090524 0.001353840 0.000040126 3 9 -0.000684673 0.000142604 0.000310002 4 8 -0.001252440 -0.000956091 0.001609420 5 7 0.001128319 -0.000394075 0.001100423 6 7 -0.000412133 -0.001882105 0.001285978 7 7 -0.000767981 0.000664839 -0.000864666 8 7 0.000183954 0.000075905 -0.001061463 9 7 -0.000247292 0.000403742 -0.000795459 10 6 -0.003063575 0.000264282 -0.001527289 11 6 0.001960232 0.000886695 0.000427881 12 6 0.001703655 0.000109990 -0.000365688 13 6 -0.000935273 0.000042784 -0.000002035 14 6 0.000094738 -0.000005574 0.000731481 15 6 0.000201958 -0.000029615 0.000225544 16 6 -0.000081361 -0.000963046 0.000021988 17 6 -0.000084880 -0.000126324 -0.000290832 18 6 0.000749338 -0.000140990 -0.000232157 19 6 0.000303764 -0.000730087 0.001549952 20 6 0.000399174 -0.000084787 0.000057856 21 6 0.000404135 -0.000299323 -0.000858895 22 6 0.000567375 -0.000172488 -0.000716348 23 6 0.000232306 0.000111521 -0.000234373 24 6 -0.000790170 0.000249887 0.000670996 25 6 -0.000753096 0.000269966 0.000217675 26 6 -0.000231751 -0.001071099 -0.000454151 27 6 0.000029596 0.000132950 0.000371358 28 6 0.000527484 0.000042825 -0.000177313 29 6 0.000272764 -0.000220641 -0.000126411 30 6 -0.000017875 -0.000103041 0.000231388 31 6 0.000140085 0.000274551 0.000010918 32 1 -0.000325774 -0.000076455 -0.000155666 33 1 0.000290448 0.000078553 -0.000352844 34 1 0.000666685 0.001101898 -0.000127333 35 1 0.000307765 -0.000296324 0.000339791 36 1 0.000074334 -0.000031962 -0.000106260 37 1 -0.000133415 0.000159916 -0.000106676 38 1 0.000328537 -0.000123861 0.000041728 39 1 0.000001817 0.000025511 0.000287694 40 1 -0.000205478 0.000170239 -0.000031732 41 1 0.000068132 0.000036737 0.000108725 42 1 0.000097409 -0.000049289 0.000079783 43 1 -0.000104354 0.000004358 0.000066160 44 1 -0.000514243 0.000553991 -0.000856955 45 1 0.000237945 0.000042617 0.000067018 46 1 -0.000144782 0.000003314 -0.000203701 47 1 -0.000193760 -0.000201967 -0.000014552 48 1 0.000210535 0.000046110 0.000046998 ------------------------------------------------------------------- Cartesian Forces: Max 0.003063575 RMS 0.000624662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002585162 RMS 0.000606286 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= 1.16D-04 DEPred=-3.14D-04 R=-3.69D-01 Trust test=-3.69D-01 RLast= 2.07D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00229 0.00281 0.00301 0.00562 0.00742 Eigenvalues --- 0.01026 0.01103 0.01248 0.01444 0.01515 Eigenvalues --- 0.01611 0.01694 0.01703 0.01781 0.01797 Eigenvalues --- 0.02030 0.02098 0.02108 0.02157 0.02163 Eigenvalues --- 0.02190 0.02191 0.02197 0.02208 0.02216 Eigenvalues --- 0.02220 0.02223 0.02242 0.02251 0.02258 Eigenvalues --- 0.02261 0.02272 0.02277 0.02369 0.02454 Eigenvalues --- 0.02470 0.02527 0.02570 0.04219 0.04474 Eigenvalues --- 0.04758 0.05374 0.05459 0.05559 0.05619 Eigenvalues --- 0.05807 0.06611 0.07287 0.09465 0.12550 Eigenvalues --- 0.14982 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 0.16052 0.16582 Eigenvalues --- 0.17412 0.17661 0.19672 0.21947 0.22108 Eigenvalues --- 0.22365 0.22729 0.23341 0.23512 0.23719 Eigenvalues --- 0.23759 0.24437 0.24635 0.24872 0.24977 Eigenvalues --- 0.24997 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26054 0.27224 0.28469 0.28944 0.29004 Eigenvalues --- 0.30648 0.31443 0.32965 0.34172 0.34503 Eigenvalues --- 0.34541 0.34626 0.34649 0.34829 0.35168 Eigenvalues --- 0.35402 0.35474 0.35505 0.35555 0.35564 Eigenvalues --- 0.35597 0.35631 0.35821 0.35906 0.36031 Eigenvalues --- 0.36231 0.38352 0.40136 0.41956 0.42609 Eigenvalues --- 0.43188 0.43245 0.44290 0.45836 0.46292 Eigenvalues --- 0.46802 0.46826 0.46960 0.47146 0.47519 Eigenvalues --- 0.47928 0.48150 0.48315 0.49802 0.51834 Eigenvalues --- 0.52180 0.53682 0.54030 0.56019 0.59537 Eigenvalues --- 0.62498 0.64321 1.28226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.07694783D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41287 0.52214 0.06499 Iteration 1 RMS(Cart)= 0.11051303 RMS(Int)= 0.00123924 Iteration 2 RMS(Cart)= 0.00358727 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000500 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27719 -0.00045 0.00185 -0.00400 -0.00214 3.27505 R2 3.24530 0.00039 0.00095 -0.00140 -0.00045 3.24484 R3 2.55859 0.00039 0.00148 -0.00258 -0.00110 2.55750 R4 2.54320 -0.00076 -0.00331 0.00588 0.00257 2.54577 R5 2.65589 -0.00032 -0.00298 0.00545 0.00247 2.65836 R6 1.84128 -0.00075 -0.00250 0.00435 0.00186 1.84313 R7 2.55741 -0.00154 -0.00042 -0.00005 -0.00048 2.55694 R8 2.53835 0.00115 0.00204 -0.00318 -0.00114 2.53721 R9 2.73896 -0.00125 -0.00349 0.00565 0.00217 2.74112 R10 2.49432 -0.00002 -0.00026 0.00047 0.00022 2.49454 R11 2.56975 -0.00016 -0.00017 0.00019 0.00002 2.56976 R12 2.50056 -0.00259 -0.00264 0.00368 0.00104 2.50160 R13 2.46239 -0.00055 -0.00130 0.00222 0.00092 2.46331 R14 2.60834 -0.00060 -0.00061 0.00079 0.00017 2.60851 R15 2.19254 -0.00082 -0.00054 0.00083 0.00029 2.19283 R16 2.04310 -0.00036 -0.00026 0.00018 -0.00009 2.04301 R17 2.04152 0.00008 0.00031 -0.00053 -0.00022 2.04130 R18 2.93759 -0.00060 -0.00083 0.00095 0.00011 2.93770 R19 2.05898 0.00089 0.00087 -0.00086 0.00001 2.05898 R20 2.05938 0.00003 0.00069 -0.00128 -0.00060 2.05879 R21 2.95665 -0.00062 -0.00178 0.00281 0.00103 2.95768 R22 2.88474 -0.00024 0.00095 -0.00213 -0.00119 2.88355 R23 2.90134 0.00011 -0.00006 0.00024 0.00018 2.90152 R24 2.84913 -0.00165 -0.00219 0.00268 0.00049 2.84962 R25 2.06332 -0.00049 0.00033 -0.00103 -0.00070 2.06261 R26 2.06383 -0.00015 -0.00022 0.00028 0.00006 2.06389 R27 2.06354 0.00027 0.00032 -0.00036 -0.00004 2.06350 R28 2.06440 -0.00003 0.00000 -0.00002 -0.00003 2.06437 R29 2.58095 0.00050 0.00032 -0.00032 0.00000 2.58095 R30 2.04076 -0.00012 -0.00010 0.00009 -0.00001 2.04074 R31 2.78673 0.00013 -0.00014 0.00040 0.00025 2.78698 R32 2.71111 0.00063 0.00077 -0.00096 -0.00019 2.71092 R33 2.64762 -0.00075 -0.00087 0.00113 0.00026 2.64788 R34 2.64737 -0.00106 -0.00099 0.00116 0.00017 2.64754 R35 2.61801 0.00039 -0.00008 0.00041 0.00033 2.61834 R36 2.04879 0.00013 0.00038 -0.00061 -0.00022 2.04857 R37 2.64673 -0.00097 -0.00068 0.00062 -0.00006 2.64667 R38 2.04816 -0.00002 0.00017 -0.00034 -0.00017 2.04799 R39 2.64520 -0.00060 -0.00062 0.00076 0.00014 2.64534 R40 2.61872 0.00047 0.00002 0.00027 0.00029 2.61902 R41 2.04859 -0.00011 0.00009 -0.00026 -0.00018 2.04841 R42 2.04754 0.00000 0.00009 -0.00017 -0.00008 2.04746 R43 2.63464 -0.00029 -0.00017 0.00013 -0.00005 2.63459 R44 2.63529 0.00075 0.00022 0.00008 0.00030 2.63560 R45 2.61793 -0.00026 0.00035 -0.00085 -0.00050 2.61743 R46 2.04399 0.00007 -0.00008 0.00021 0.00014 2.04413 R47 2.61775 -0.00037 0.00016 -0.00057 -0.00041 2.61734 R48 2.62690 0.00020 -0.00004 0.00022 0.00017 2.62707 R49 2.04709 -0.00008 0.00000 -0.00007 -0.00007 2.04702 R50 2.61642 -0.00015 -0.00028 0.00046 0.00018 2.61660 R51 2.04709 0.00006 0.00013 -0.00020 -0.00007 2.04702 A1 1.56459 -0.00089 -0.00141 0.00169 0.00028 1.56487 A2 1.85530 0.00021 0.00411 -0.00736 -0.00325 1.85205 A3 1.91045 0.00112 -0.00020 0.00187 0.00167 1.91212 A4 2.11259 -0.00063 -0.00214 0.00319 0.00105 2.11364 A5 2.25784 -0.00048 0.00208 -0.00456 -0.00248 2.25537 A6 1.79367 -0.00241 -0.00061 -0.00191 -0.00252 1.79115 A7 1.78906 -0.00140 0.00025 -0.00260 -0.00235 1.78671 A8 1.95709 -0.00024 -0.00051 0.00065 0.00015 1.95724 A9 2.00329 0.00240 0.00059 0.00220 0.00279 2.00609 A10 2.12580 -0.00124 -0.00013 -0.00151 -0.00163 2.12416 A11 2.15406 -0.00116 -0.00046 -0.00070 -0.00116 2.15290 A12 1.92828 0.00030 -0.00004 0.00045 0.00041 1.92869 A13 2.14295 0.00022 -0.00021 0.00096 0.00075 2.14370 A14 2.21188 -0.00052 0.00029 -0.00149 -0.00120 2.21067 A15 1.95284 0.00056 -0.00095 0.00245 0.00150 1.95434 A16 1.90322 -0.00021 0.00211 -0.00513 -0.00302 1.90020 A17 1.86010 -0.00024 -0.00048 0.00093 0.00045 1.86055 A18 1.93451 -0.00053 -0.00308 0.00426 0.00118 1.93569 A19 1.91650 0.00010 0.00146 -0.00191 -0.00045 1.91605 A20 1.89437 0.00034 0.00112 -0.00086 0.00026 1.89464 A21 1.91363 0.00013 0.00111 -0.00283 -0.00172 1.91191 A22 1.92994 -0.00129 -0.00504 0.00715 0.00212 1.93206 A23 1.87014 0.00052 0.00089 -0.00155 -0.00067 1.86948 A24 1.91362 0.00115 0.00038 0.00184 0.00223 1.91585 A25 1.90951 -0.00143 -0.00132 0.00043 -0.00089 1.90863 A26 1.92649 0.00088 0.00400 -0.00519 -0.00120 1.92529 A27 1.94398 0.00057 -0.00126 0.00164 0.00041 1.94438 A28 1.92935 -0.00075 -0.00676 0.01046 0.00370 1.93306 A29 1.88448 0.00010 0.00305 -0.00433 -0.00129 1.88319 A30 1.91836 -0.00061 -0.00075 -0.00130 -0.00202 1.91634 A31 1.89996 -0.00019 0.00285 -0.00501 -0.00216 1.89780 A32 1.88625 0.00092 0.00318 -0.00186 0.00131 1.88756 A33 1.92394 0.00025 -0.00153 0.00331 0.00178 1.92572 A34 1.92362 0.00013 0.00143 -0.00230 -0.00087 1.92276 A35 1.92881 -0.00017 -0.00013 -0.00018 -0.00032 1.92850 A36 1.89875 -0.00013 0.00058 -0.00115 -0.00058 1.89818 A37 1.89807 -0.00014 -0.00105 0.00144 0.00039 1.89846 A38 1.88991 0.00005 0.00071 -0.00116 -0.00045 1.88946 A39 1.98364 0.00107 0.00123 -0.00124 -0.00001 1.98363 A40 2.14247 0.00147 -0.00037 0.00239 0.00202 2.14449 A41 2.15692 -0.00254 -0.00077 -0.00151 -0.00228 2.15465 A42 1.92488 0.00047 0.00034 0.00008 0.00042 1.92530 A43 2.11039 -0.00021 0.00103 -0.00225 -0.00122 2.10916 A44 2.24769 -0.00026 -0.00136 0.00218 0.00082 2.24851 A45 1.99445 -0.00041 0.00037 -0.00126 -0.00089 1.99356 A46 2.08137 0.00023 -0.00039 0.00106 0.00067 2.08203 A47 2.20733 0.00018 0.00001 0.00021 0.00022 2.20755 A48 2.11260 0.00020 0.00075 -0.00116 -0.00041 2.11218 A49 2.08987 0.00022 -0.00015 0.00059 0.00044 2.09030 A50 2.08072 -0.00042 -0.00059 0.00057 -0.00002 2.08070 A51 2.10541 0.00029 0.00039 -0.00036 0.00003 2.10544 A52 2.10172 -0.00033 -0.00111 0.00157 0.00045 2.10218 A53 2.07593 0.00003 0.00070 -0.00117 -0.00047 2.07546 A54 2.08663 0.00032 0.00092 -0.00132 -0.00041 2.08622 A55 2.09782 0.00020 0.00118 -0.00175 -0.00057 2.09725 A56 2.09869 -0.00052 -0.00210 0.00308 0.00098 2.09967 A57 2.09082 0.00014 0.00048 -0.00072 -0.00023 2.09058 A58 2.09094 0.00063 0.00151 -0.00207 -0.00057 2.09038 A59 2.10142 -0.00077 -0.00199 0.00279 0.00080 2.10222 A60 2.08565 0.00054 0.00158 -0.00227 -0.00069 2.08496 A61 2.09846 -0.00054 -0.00208 0.00305 0.00097 2.09943 A62 2.09907 0.00000 0.00050 -0.00078 -0.00029 2.09878 A63 2.10649 0.00003 -0.00031 0.00061 0.00030 2.10679 A64 2.08662 -0.00028 -0.00141 0.00216 0.00075 2.08737 A65 2.09005 0.00025 0.00173 -0.00279 -0.00105 2.08899 A66 2.10184 -0.00165 -0.00130 0.00032 -0.00097 2.10088 A67 2.13825 0.00156 0.00093 -0.00003 0.00092 2.13918 A68 2.04288 0.00008 0.00017 -0.00019 -0.00001 2.04287 A69 2.09320 0.00013 0.00052 -0.00083 -0.00032 2.09288 A70 2.08963 -0.00012 -0.00111 0.00191 0.00080 2.09043 A71 2.10035 -0.00001 0.00058 -0.00106 -0.00048 2.09988 A72 2.06824 0.00010 0.00132 -0.00234 -0.00102 2.06722 A73 2.07659 -0.00013 -0.00020 0.00027 0.00006 2.07665 A74 2.13835 0.00003 -0.00111 0.00208 0.00096 2.13931 A75 2.06188 0.00003 0.00080 -0.00153 -0.00073 2.06115 A76 2.10340 -0.00012 -0.00180 0.00323 0.00142 2.10482 A77 2.11791 0.00009 0.00101 -0.00170 -0.00070 2.11721 A78 2.08131 0.00017 -0.00003 0.00033 0.00030 2.08161 A79 2.11766 0.00002 0.00094 -0.00171 -0.00077 2.11689 A80 2.08422 -0.00020 -0.00091 0.00138 0.00047 2.08468 A81 2.08208 0.00114 0.00120 -0.00097 0.00023 2.08231 A82 2.05236 -0.00070 -0.00090 0.00082 -0.00008 2.05228 A83 2.14872 -0.00044 -0.00032 0.00013 -0.00019 2.14853 A84 3.13235 0.00083 0.00804 -0.00011 0.00793 3.14028 A85 3.14690 -0.00033 -0.00595 0.00549 -0.00046 3.14645 D1 0.00560 -0.00018 -0.00551 0.00805 0.00255 0.00815 D2 3.12946 -0.00031 0.00488 -0.01453 -0.00968 3.11978 D3 0.00378 0.00016 0.00379 -0.00483 -0.00104 0.00274 D4 -3.11671 0.00008 0.00362 -0.00561 -0.00198 -3.11869 D5 1.26414 0.00006 -0.03074 0.04864 0.01789 1.28203 D6 -0.84795 -0.00063 -0.02872 0.04359 0.01488 -0.83307 D7 -2.94830 -0.00128 -0.03120 0.04672 0.01552 -2.93278 D8 0.00418 0.00011 0.00147 -0.00151 -0.00004 0.00414 D9 3.07943 0.00009 -0.00202 0.00550 0.00348 3.08291 D10 -0.00541 -0.00011 -0.00102 0.00066 -0.00036 -0.00577 D11 -3.13430 -0.00018 -0.00520 0.00788 0.00268 -3.13162 D12 -3.07347 -0.00009 0.00309 -0.00753 -0.00444 -3.07791 D13 0.08083 -0.00016 -0.00109 -0.00031 -0.00140 0.07943 D14 -1.58678 -0.00026 -0.01186 0.02138 0.00952 -1.57726 D15 2.55006 0.00019 -0.00879 0.01793 0.00914 2.55919 D16 0.50832 0.00003 -0.01093 0.02105 0.01012 0.51845 D17 1.47387 -0.00022 -0.01629 0.03030 0.01401 1.48789 D18 -0.67247 0.00023 -0.01321 0.02685 0.01363 -0.65884 D19 -2.71421 0.00007 -0.01535 0.02997 0.01462 -2.69959 D20 -0.00173 -0.00008 -0.00150 0.00192 0.00042 -0.00131 D21 3.13124 0.00001 -0.00020 0.00059 0.00039 3.13162 D22 -0.00137 0.00002 0.00092 -0.00154 -0.00062 -0.00199 D23 -3.13418 -0.00008 -0.00041 -0.00018 -0.00058 -3.13476 D24 0.00402 0.00005 0.00009 0.00046 0.00055 0.00457 D25 3.13228 0.00013 0.00448 -0.00709 -0.00261 3.12967 D26 -0.01335 0.00016 0.00561 -0.00891 -0.00331 -0.01666 D27 -3.13704 0.00024 -0.00487 0.01384 0.00895 -3.12809 D28 0.01659 -0.00004 -0.00261 0.00512 0.00250 0.01909 D29 -3.13373 -0.00008 -0.00350 0.00569 0.00219 -3.13154 D30 0.96295 0.00034 0.00169 -0.00245 -0.00076 0.96219 D31 3.08487 -0.00043 -0.00360 0.00579 0.00219 3.08706 D32 -1.08328 0.00047 0.00074 0.00081 0.00156 -1.08172 D33 3.09145 0.00008 0.00155 -0.00429 -0.00275 3.08871 D34 -1.06981 -0.00069 -0.00374 0.00394 0.00020 -1.06961 D35 1.04522 0.00021 0.00060 -0.00103 -0.00043 1.04479 D36 -1.09883 0.00023 0.00193 -0.00389 -0.00196 -1.10079 D37 1.02309 -0.00054 -0.00335 0.00434 0.00099 1.02408 D38 3.13813 0.00036 0.00099 -0.00063 0.00035 3.13848 D39 -1.00591 -0.00054 -0.01890 -0.06638 -0.08528 -1.09119 D40 1.13218 -0.00145 -0.02540 -0.05956 -0.08496 1.04721 D41 -3.09105 -0.00071 -0.02359 -0.05846 -0.08206 3.11008 D42 -3.11800 -0.00063 -0.01731 -0.06865 -0.08596 3.07923 D43 -0.97991 -0.00154 -0.02381 -0.06182 -0.08564 -1.06556 D44 1.08005 -0.00080 -0.02201 -0.06073 -0.08274 0.99731 D45 1.06041 -0.00015 -0.01846 -0.06708 -0.08553 0.97488 D46 -3.08468 -0.00106 -0.02496 -0.06025 -0.08522 3.11328 D47 -1.02472 -0.00032 -0.02316 -0.05916 -0.08231 -1.10703 D48 -0.05932 0.00035 0.02256 0.00323 0.02579 -0.03353 D49 3.10501 0.00083 0.03046 -0.00194 0.02852 3.13353 D50 2.01410 0.00002 0.02367 -0.00079 0.02287 2.03697 D51 -1.10476 0.00050 0.03157 -0.00596 0.02561 -1.07915 D52 -2.16186 0.00108 0.02582 -0.00150 0.02432 -2.13755 D53 1.00246 0.00157 0.03372 -0.00667 0.02705 1.02952 D54 1.01596 -0.00049 -0.00886 0.01711 0.00826 1.02422 D55 3.11215 -0.00040 -0.00820 0.01632 0.00812 3.12028 D56 -1.08272 -0.00036 -0.00648 0.01329 0.00682 -1.07590 D57 -1.12845 0.00051 0.00110 0.00359 0.00468 -1.12377 D58 0.96775 0.00059 0.00175 0.00280 0.00455 0.97229 D59 3.05606 0.00063 0.00347 -0.00023 0.00324 3.05930 D60 3.09188 -0.00014 -0.00403 0.00957 0.00554 3.09742 D61 -1.09511 -0.00006 -0.00337 0.00878 0.00541 -1.08970 D62 0.99320 -0.00002 -0.00165 0.00575 0.00410 0.99730 D63 2.39416 -0.00007 -0.00553 0.00195 -0.00357 2.39059 D64 -0.76693 -0.00017 0.00589 -0.02287 -0.01696 -0.78389 D65 -1.73603 -0.00028 -0.01215 0.01025 -0.00192 -1.73795 D66 1.38606 -0.00038 -0.00074 -0.01457 -0.01531 1.37075 D67 0.33528 -0.00031 -0.00725 0.00236 -0.00490 0.33039 D68 -2.82581 -0.00041 0.00417 -0.02246 -0.01829 -2.84410 D69 -0.01207 -0.00010 -0.00156 0.00101 -0.00055 -0.01262 D70 3.13899 -0.00006 -0.00060 0.00038 -0.00021 3.13878 D71 3.10629 -0.00002 -0.00134 0.00179 0.00045 3.10674 D72 -0.02583 0.00002 -0.00038 0.00116 0.00079 -0.02504 D73 2.82539 0.00006 -0.00053 0.00250 0.00197 2.82737 D74 -0.31344 0.00004 -0.00127 0.00357 0.00229 -0.31114 D75 -0.32609 0.00001 -0.00153 0.00314 0.00162 -0.32448 D76 2.81826 -0.00001 -0.00228 0.00421 0.00194 2.82020 D77 3.13326 -0.00002 -0.00184 0.00319 0.00135 3.13461 D78 -0.02498 -0.00006 -0.00330 0.00541 0.00211 -0.02286 D79 -0.01108 0.00000 -0.00110 0.00213 0.00103 -0.01005 D80 3.11387 -0.00003 -0.00255 0.00435 0.00179 3.11566 D81 -3.13725 0.00003 0.00191 -0.00318 -0.00126 -3.13851 D82 -0.00312 0.00005 0.00289 -0.00474 -0.00184 -0.00496 D83 0.00705 0.00001 0.00118 -0.00213 -0.00095 0.00611 D84 3.14118 0.00003 0.00216 -0.00369 -0.00153 3.13965 D85 0.00786 -0.00002 -0.00006 -0.00018 -0.00023 0.00762 D86 3.14003 -0.00002 -0.00028 0.00024 -0.00004 3.13999 D87 -3.11734 0.00002 0.00140 -0.00239 -0.00099 -3.11833 D88 0.01483 0.00002 0.00118 -0.00198 -0.00080 0.01403 D89 3.13707 0.00003 0.00149 -0.00241 -0.00092 3.13615 D90 -0.00055 0.00003 0.00115 -0.00182 -0.00066 -0.00121 D91 0.00491 0.00003 0.00169 -0.00280 -0.00111 0.00380 D92 -3.13272 0.00003 0.00136 -0.00221 -0.00085 -3.13356 D93 -3.14104 -0.00002 -0.00140 0.00241 0.00101 -3.14003 D94 0.00461 -0.00004 -0.00193 0.00311 0.00118 0.00580 D95 -0.00342 -0.00002 -0.00107 0.00182 0.00075 -0.00267 D96 -3.14095 -0.00004 -0.00159 0.00252 0.00092 -3.14003 D97 0.00011 0.00000 -0.00010 0.00017 0.00007 0.00017 D98 -3.13401 -0.00002 -0.00107 0.00171 0.00064 -3.13337 D99 3.13764 0.00002 0.00042 -0.00052 -0.00011 3.13753 D100 0.00353 0.00000 -0.00056 0.00102 0.00047 0.00399 D101 -3.11182 0.00008 0.00284 -0.00245 0.00039 -3.11143 D102 0.02558 0.00017 0.00124 0.00203 0.00327 0.02884 D103 0.00824 -0.00036 -0.00463 0.00245 -0.00218 0.00606 D104 -3.13754 -0.00026 -0.00623 0.00693 0.00069 -3.13685 D105 -0.02303 0.00041 -0.00108 0.00578 0.00471 -0.01833 D106 3.11063 -0.00015 -0.00372 0.00360 -0.00011 3.11052 D107 3.14057 0.00090 0.00661 0.00077 0.00737 -3.13525 D108 -0.00895 0.00034 0.00397 -0.00141 0.00255 -0.00640 D109 3.13639 0.00015 0.00225 -0.00177 0.00048 3.13688 D110 -0.00229 0.00012 0.00234 -0.00214 0.00020 -0.00209 D111 -0.00098 0.00006 0.00387 -0.00628 -0.00241 -0.00339 D112 -3.13967 0.00003 0.00396 -0.00665 -0.00269 3.14083 D113 3.14100 0.00012 0.00102 0.00023 0.00126 -3.14092 D114 0.00174 -0.00008 -0.00106 0.00104 -0.00002 0.00172 D115 -0.00351 0.00015 0.00093 0.00061 0.00154 -0.00197 D116 3.14041 -0.00005 -0.00115 0.00142 0.00026 3.14067 D117 0.00298 -0.00017 -0.00169 0.00049 -0.00120 0.00178 D118 -3.13867 -0.00030 -0.00213 -0.00059 -0.00272 -3.14139 D119 -3.14095 0.00003 0.00041 -0.00032 0.00009 -3.14087 D120 0.00058 -0.00010 -0.00003 -0.00140 -0.00143 -0.00085 D121 3.13714 -0.00062 -0.00338 -0.00222 -0.00560 3.13154 D122 0.00335 -0.00008 -0.00080 -0.00007 -0.00086 0.00249 D123 -0.00440 -0.00049 -0.00295 -0.00116 -0.00411 -0.00850 D124 -3.13819 0.00005 -0.00037 0.00099 0.00063 -3.13756 Item Value Threshold Converged? Maximum Force 0.002585 0.000002 NO RMS Force 0.000606 0.000001 NO Maximum Displacement 0.430813 0.000006 NO RMS Displacement 0.111097 0.000004 NO Predicted change in Energy=-3.731477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993239 7.918105 6.702924 2 9 0 -2.005223 10.787353 2.796786 3 9 0 2.456236 9.411278 0.044607 4 8 0 1.072798 8.435746 4.528252 5 7 0 1.105711 11.235382 5.060520 6 7 0 2.144376 10.996260 5.894066 7 7 0 2.682669 12.607509 4.404180 8 7 0 -0.509473 7.363831 6.504972 9 7 0 3.794070 4.218319 11.953461 10 6 0 3.061695 11.841386 5.461826 11 6 0 1.445945 12.191298 4.181243 12 6 0 -0.114126 10.454539 5.140196 13 6 0 -0.064980 9.203127 4.219202 14 6 0 -1.369253 8.357995 4.404348 15 6 0 -1.400251 7.158265 3.446644 16 6 0 -1.497623 7.878357 5.828214 17 6 0 -2.209272 7.207912 8.055492 18 6 0 -0.890117 6.988778 7.777705 19 6 0 3.002371 4.690292 11.248501 20 6 0 0.110962 6.398584 8.685762 21 6 0 -0.109032 6.348816 10.068689 22 6 0 0.833325 5.785050 10.913633 23 6 0 2.020069 5.269135 10.377886 24 6 0 2.256485 5.319023 8.999043 25 6 0 1.303916 5.881345 8.164063 26 6 0 0.075324 9.649323 2.766747 27 6 0 1.210726 9.310849 2.031904 28 6 0 1.344589 9.751105 0.725493 29 6 0 0.383808 10.526458 0.097753 30 6 0 -0.755595 10.867001 0.817759 31 6 0 -0.888123 10.426061 2.123610 32 1 0 4.033716 11.913075 5.929632 33 1 0 0.770086 12.555193 3.421208 34 1 0 0.882819 8.000989 5.380419 35 1 0 -2.221404 9.003805 4.184998 36 1 0 -2.758697 6.978555 8.956459 37 1 0 -1.014223 6.764757 10.496239 38 1 0 0.656005 5.751908 11.982265 39 1 0 3.175246 4.917639 8.587011 40 1 0 1.479653 5.914986 7.095472 41 1 0 1.983972 8.706016 2.486166 42 1 0 0.521883 10.854046 -0.925486 43 1 0 -1.539656 11.471027 0.377534 44 1 0 -0.958800 11.093179 4.883641 45 1 0 -0.217487 10.143791 6.179274 46 1 0 -0.532337 6.516689 3.613758 47 1 0 -2.306921 6.571407 3.607636 48 1 0 -1.391987 7.497463 2.408254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.946380 0.000000 3 F 8.732670 5.419657 0.000000 4 O 4.640023 4.242905 4.792559 0.000000 5 N 5.522971 3.873387 5.505511 2.849975 0.000000 6 N 6.043540 5.182273 6.068409 3.093535 1.353072 7 N 7.713019 5.279490 5.410456 4.473330 2.190961 8 N 2.552548 5.263878 7.397552 2.749547 4.436685 9 N 9.344738 12.673938 13.060529 8.962463 10.197014 10 C 7.320839 5.821261 5.968103 4.052857 2.086663 11 C 6.657733 3.974713 5.085366 3.789963 1.342632 12 C 4.143055 3.029617 5.801739 2.420494 1.450541 13 C 4.049056 2.880552 4.881301 1.406743 2.491665 14 C 2.848559 2.981693 5.895007 2.446428 3.851671 15 C 3.703826 3.736118 5.614482 2.986269 5.050477 16 C 1.733079 4.231958 7.171677 2.933880 4.316981 17 C 1.717097 6.364591 9.528696 4.972020 6.014939 18 C 2.538095 6.362561 8.767405 4.062721 5.422184 19 C 8.187087 11.562077 12.170177 7.931798 9.204708 20 C 3.984553 7.643270 9.447020 4.728641 6.125890 21 C 4.702095 8.727928 10.790806 6.037255 7.101824 22 C 6.076396 9.948045 11.572341 6.917849 8.002453 23 C 6.756897 10.204253 11.141106 6.718852 8.044038 24 C 6.291820 9.302299 9.847251 5.577011 7.199969 25 C 4.974823 7.989179 8.928260 4.449438 6.191687 26 C 5.282678 2.371643 3.624286 2.360216 2.972990 27 C 6.436729 3.620419 2.347494 2.648883 3.589898 28 C 7.609620 4.072506 1.347162 4.032990 4.588311 29 C 7.863602 3.613906 2.354020 4.947232 5.064857 30 C 6.952568 2.341893 3.610090 4.798102 4.647707 31 C 5.629518 1.353369 4.066543 3.686308 3.640853 32 H 8.120090 6.895705 6.586421 4.777312 3.128552 33 H 6.814313 3.349254 4.912101 4.276333 2.131170 34 H 4.096306 4.772816 5.738940 0.975343 3.257809 35 H 2.848583 2.270443 6.260126 3.360399 4.100752 36 H 2.452792 7.281225 10.608241 6.034301 6.944968 37 H 4.431247 8.743279 11.326286 6.539475 7.350351 38 H 6.773539 10.807907 12.615050 7.933411 8.842018 39 H 7.113564 9.737428 9.678968 5.768092 7.525490 40 H 4.916640 7.373128 7.930477 3.620826 5.708544 41 H 6.570729 4.510224 2.584886 2.252420 3.714341 42 H 8.897667 4.499558 2.600843 5.991239 6.026486 43 H 7.399103 2.556745 4.507832 5.767695 5.383665 44 H 4.186863 2.354463 6.156907 3.363873 2.076948 45 H 3.596205 3.879613 6.731976 2.703355 2.047934 46 H 4.190818 4.590795 5.481700 2.663745 5.200229 47 H 3.444624 4.303800 6.591487 3.968097 5.958992 48 H 4.602732 3.369034 4.904929 3.383775 5.219679 6 7 8 9 10 6 N 0.000000 7 N 2.259567 0.000000 8 N 4.539897 6.488394 0.000000 9 N 9.240035 11.340431 7.622386 0.000000 10 C 1.320054 1.359861 5.821503 10.039365 0.000000 11 C 2.202200 1.323790 5.703316 11.379343 2.091167 12 C 2.441847 3.605422 3.401674 10.029208 3.480321 13 C 3.301780 4.378768 2.967377 9.977943 4.275584 14 C 4.639535 5.871664 2.477943 10.039219 5.734594 15 C 5.769268 6.876145 3.192039 10.391833 6.775067 16 C 4.794769 6.470517 1.303526 8.883499 6.052042 17 C 6.162596 8.149774 2.306022 7.757057 7.481930 18 C 5.368068 7.464289 1.380364 6.859591 6.672924 19 C 8.316932 10.470400 6.479346 1.160394 9.199308 20 C 5.750388 7.968461 2.464242 5.384858 6.980306 21 C 6.641089 8.891091 3.727022 4.829657 7.838687 22 C 7.353341 9.609319 4.871545 3.507407 8.447902 23 C 7.274617 9.485565 5.077972 2.594943 8.273277 24 C 6.471821 8.626495 4.248783 3.507749 7.463342 25 C 5.658765 7.828088 2.870319 4.829706 6.775984 26 C 3.984386 4.269695 4.420383 11.301353 4.581157 27 C 4.316087 4.319985 5.172842 11.447481 4.646941 28 C 5.376264 4.845847 6.522193 12.754565 5.454408 29 C 6.075982 5.306680 7.200876 13.855697 6.137866 30 C 5.847686 5.264356 6.684098 13.744391 6.090032 31 C 4.872116 4.765529 5.358821 12.533354 5.361706 32 H 2.100338 2.152805 6.455014 9.775132 1.081113 33 H 3.230166 2.151033 6.172286 12.306392 3.150415 34 H 3.290442 5.041084 1.899755 8.123353 4.416195 35 H 5.094195 6.089717 3.317002 10.928670 6.131337 36 H 7.039910 9.056315 3.349215 7.716196 8.350842 37 H 7.004453 9.215093 4.067416 5.632720 8.229859 38 H 8.172187 10.417965 5.827295 3.492876 9.240412 39 H 6.727873 8.767714 4.888343 3.493562 7.597232 40 H 5.263513 7.313013 2.530704 5.642274 6.347745 41 H 4.109102 4.403248 4.916251 10.632288 4.454950 42 H 7.011347 6.012401 8.273875 14.852857 6.944295 43 H 6.650535 5.944198 7.448210 14.664668 6.867286 44 H 3.264974 3.972830 4.091289 10.946955 4.130193 45 H 2.527141 4.199020 2.814163 9.194838 3.761595 46 H 5.694835 6.932468 3.012854 9.672174 6.684670 47 H 6.679904 7.871786 3.500472 10.602448 7.748079 48 H 6.074399 6.833675 4.192826 11.347200 6.930314 11 12 13 14 15 11 C 0.000000 12 C 2.523835 0.000000 13 C 3.348656 1.554566 0.000000 14 C 4.761231 2.551923 1.565137 0.000000 15 C 5.828540 3.922710 2.561495 1.535418 0.000000 16 C 5.475268 3.004021 2.529111 1.507954 2.489958 17 C 7.294145 4.840369 4.826592 3.919079 4.679579 18 C 6.742250 4.423812 4.271667 3.672038 4.364293 19 C 10.422748 8.958263 8.898616 8.910980 9.292091 20 C 7.458445 5.391889 5.276986 4.935670 5.505383 21 C 8.438873 6.414595 6.508881 6.140824 6.795141 22 C 9.313452 7.485611 7.570047 7.337724 7.913944 23 C 9.308294 7.673109 7.599547 7.530718 7.956728 24 C 8.431864 6.847190 6.581971 6.594888 6.898091 25 C 7.463145 5.662925 5.335733 5.235941 5.585435 26 C 3.215748 2.513468 1.525910 2.536940 2.974046 27 C 3.601662 3.567175 2.534423 3.632177 3.667738 28 C 4.231669 4.702369 3.806989 4.779086 4.654205 29 C 4.535936 5.067479 4.351892 5.130518 5.073723 30 C 4.232442 4.389199 3.849057 4.419877 4.591442 31 C 3.577399 3.114430 2.562155 3.116111 3.562469 32 H 3.135415 4.467117 5.202758 6.645085 7.635538 33 H 1.080212 2.854733 3.545487 4.812464 5.817030 34 H 4.394749 2.659232 1.921428 2.480322 3.108388 35 H 4.858968 2.730870 2.165886 1.091488 2.150692 36 H 8.225229 5.800007 5.886123 4.955313 5.677653 37 H 8.682105 6.565962 6.800581 6.306789 7.071114 38 H 10.146215 8.337970 8.526188 8.265481 8.891729 39 H 8.677983 7.304639 6.924033 7.069879 7.237330 40 H 6.919968 5.193339 4.633648 4.618084 4.811812 41 H 3.912792 3.808309 2.729237 3.878744 3.843308 42 H 5.359180 6.112006 5.434865 6.181731 6.038950 43 H 4.888845 5.074282 4.698558 5.092665 5.295166 44 H 2.735329 1.089566 2.193784 2.807031 4.212289 45 H 3.309292 1.089463 2.179447 2.768753 4.216582 46 H 6.036292 4.244004 2.793194 2.171605 1.092164 47 H 6.782049 4.715485 3.510877 2.169300 1.091957 48 H 5.764497 4.223829 2.819534 2.173804 1.092418 16 17 18 19 20 16 C 0.000000 17 C 2.432428 0.000000 18 C 2.227315 1.365779 0.000000 19 C 7.732607 6.610214 5.699204 0.000000 20 C 3.597618 2.536876 1.474807 4.224469 0.000000 21 C 4.716918 3.033483 2.503648 3.717995 1.401200 22 C 5.973001 4.410317 3.775349 2.452630 2.421083 23 C 6.315197 5.199970 4.264657 1.434555 2.789915 24 C 5.540548 4.939754 3.765748 2.451879 2.422161 25 C 4.158470 3.756868 2.487863 3.717138 1.401016 26 C 3.870796 6.257051 5.755022 10.251816 6.753022 27 C 4.878438 7.238946 6.543683 10.464473 7.346059 28 C 6.133768 8.533853 7.896712 11.793802 8.725085 29 C 6.587140 9.003468 8.551008 12.855229 9.532455 30 C 5.881093 8.239350 7.968661 12.691510 9.089727 31 C 4.537221 6.876710 6.616926 11.458561 7.764057 32 H 6.847258 8.101403 7.204735 9.028988 7.307110 33 H 5.727912 7.677667 7.260876 11.318405 8.127349 34 H 2.425297 4.164855 3.148787 7.063116 3.753499 35 H 2.119115 4.266861 4.328995 9.787098 5.699472 36 H 3.490827 1.079915 2.209334 6.609048 2.940168 37 H 4.823301 2.753501 2.730570 4.582831 2.162858 38 H 6.858005 5.074377 4.647436 2.677849 3.403262 39 H 6.181627 5.875448 4.633764 2.676770 3.404817 40 H 3.784831 4.025104 2.689662 4.589792 2.153185 41 H 4.896510 7.130568 6.261763 9.692352 6.875129 42 H 7.651510 10.070326 9.627024 13.869054 10.601702 43 H 6.528320 8.807587 8.676116 13.593613 9.873240 44 H 3.393763 5.169102 5.022592 9.858969 6.135123 45 H 2.625677 4.013326 3.600211 8.112041 4.518511 46 H 2.773037 4.797802 4.205869 8.609250 5.114002 47 H 2.700749 4.494229 4.423913 9.492628 5.627023 48 H 3.442727 5.713414 5.416793 10.263555 6.547786 21 22 23 24 25 21 C 0.000000 22 C 1.385568 0.000000 23 C 2.407153 1.400555 0.000000 24 C 2.792899 2.430684 1.399854 0.000000 25 C 2.417138 2.791212 2.405970 1.385924 0.000000 26 C 8.015341 9.048697 8.994304 7.896231 6.696126 27 C 8.666332 9.563409 9.308378 8.097487 7.026631 28 C 10.049074 10.944824 10.663630 9.430086 8.385047 29 C 10.821976 11.818049 11.661816 10.481282 9.353558 30 C 10.315607 11.413920 11.420878 10.333736 9.114084 31 C 8.964106 10.087957 10.157979 9.123704 7.870613 32 H 8.078065 8.522644 8.245221 7.487412 6.987579 33 H 9.136792 10.098281 10.151082 9.256553 8.204870 34 H 5.068858 5.960646 5.807843 4.708963 3.524044 35 H 6.791826 8.060166 8.383896 7.536852 6.165273 36 H 2.941829 4.261174 5.270596 5.282794 4.282125 37 H 1.084056 2.132482 3.384941 3.876762 3.404884 38 H 2.145542 1.083750 2.160503 3.412996 3.874947 39 H 3.876869 3.413233 2.159911 1.083974 2.146972 40 H 3.398845 3.874658 3.388719 2.140612 1.083467 41 H 8.211681 8.993232 8.607711 7.345988 6.378068 42 H 11.898195 12.882409 12.696536 11.495286 10.390343 43 H 11.054512 12.205358 12.293988 11.251144 9.998024 44 H 7.079252 8.230963 8.542826 7.785593 6.560813 45 H 5.435177 6.520505 6.811554 6.111466 4.941913 46 H 6.470975 7.462473 7.336525 6.181685 4.947804 47 H 6.828284 7.991063 8.139719 7.173591 5.854515 48 H 7.851601 8.956888 8.951123 7.841904 6.558130 26 27 28 29 30 26 C 0.000000 27 C 1.394165 0.000000 28 C 2.405849 1.385083 0.000000 29 C 2.826316 2.429494 1.385039 0.000000 30 C 2.443711 2.786068 2.380023 1.390186 0.000000 31 C 1.394697 2.378503 2.719430 2.394157 1.384644 32 H 5.549529 5.471118 6.244083 7.018215 7.082585 33 H 3.058610 3.556698 3.931901 3.912842 3.457693 34 H 3.193796 3.610513 4.994444 5.876527 5.631722 35 H 2.775444 4.063201 5.024235 5.080470 4.118057 36 H 7.312812 8.315370 9.605873 10.046872 9.239636 37 H 8.321831 9.114710 10.485692 11.146004 10.515145 38 H 10.022614 10.582223 11.965894 12.810623 12.361350 39 H 8.116268 8.131977 9.408356 10.550758 10.545506 40 H 5.886872 6.102780 7.437115 8.451901 8.302317 41 H 2.147438 1.081705 2.144992 3.402801 3.867643 42 H 3.909394 3.406189 2.149199 1.083234 2.161254 43 H 3.411027 3.868838 3.376103 2.161064 1.083234 44 H 2.763218 4.001993 4.939327 5.002849 4.077235 45 H 3.460574 4.464780 5.686652 6.123144 5.436767 46 H 3.301525 3.653472 4.725078 5.411087 5.176163 47 H 3.981928 4.728775 5.634780 5.933105 5.351836 48 H 2.629072 3.194389 3.924211 4.203174 3.780007 31 32 33 34 35 31 C 0.000000 32 H 6.396992 0.000000 33 H 2.994432 4.166027 0.000000 34 H 4.429900 5.053138 4.959031 0.000000 35 H 2.837212 7.115766 4.705821 3.474316 0.000000 36 H 7.878590 8.924576 8.613374 5.205198 5.211254 37 H 9.139035 8.534680 9.314986 5.594520 6.804585 38 H 11.019306 9.273795 10.935694 6.978122 8.924779 39 H 9.414310 7.532247 9.529037 5.004448 8.074546 40 H 7.118678 6.622649 7.622076 2.765687 5.631117 41 H 3.367333 5.132653 4.142944 3.175893 4.545316 42 H 3.386484 7.774776 4.674319 6.930703 6.088191 43 H 2.136640 7.879319 3.971684 6.552740 4.587892 44 H 2.840389 5.166386 2.695412 3.633179 2.539243 45 H 4.120417 4.611443 3.794349 2.537803 3.048342 46 H 4.198847 7.438621 6.180365 2.706825 3.060230 47 H 4.367342 8.609805 6.731153 3.919299 2.501443 48 H 2.985228 7.831729 5.592966 3.776512 2.472614 36 37 38 39 40 36 H 0.000000 37 H 2.336626 0.000000 38 H 4.724442 2.454343 0.000000 39 H 6.292499 4.960710 4.309330 0.000000 40 H 4.749534 4.301947 4.958400 2.468689 0.000000 41 H 8.206201 8.770343 10.033251 7.279508 5.412013 42 H 11.110108 12.228561 13.880196 11.522537 9.468231 43 H 9.760448 11.171985 13.122463 11.514022 9.225861 44 H 6.062805 7.087987 9.029243 8.303166 6.136117 45 H 4.918255 5.539751 7.329824 6.679857 4.647848 46 H 5.806416 6.903789 8.486988 6.405964 4.066016 47 H 5.383287 7.011512 8.921037 7.588364 5.189801 48 H 6.709409 8.129887 9.944995 8.105069 5.720189 41 42 43 44 45 41 H 0.000000 42 H 4.288486 0.000000 43 H 4.950512 2.515644 0.000000 44 H 4.484009 5.999630 4.559075 0.000000 45 H 4.533504 7.178352 6.096710 1.769052 0.000000 46 H 3.520855 6.366222 6.002774 4.768514 4.453860 47 H 4.921992 6.847797 5.918491 4.887948 4.872471 48 H 3.586610 5.103271 4.464845 4.386840 4.754271 46 47 48 46 H 0.000000 47 H 1.775438 0.000000 48 H 1.775994 1.770085 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298225 0.0726369 0.0653779 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.7871663236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3122.7447682151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.039663 -0.002715 -0.000072 Rot= 0.999999 -0.000197 -0.000644 0.001053 Ang= -0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3664 3556. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3671 3562. Error on total polarization charges = 0.01039 SCF Done: E(RwB97XD) = -1794.99715091 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000423906 0.000911378 -0.000244249 2 9 -0.000787666 0.000429279 0.000332504 3 9 -0.001487002 0.000443394 0.000673790 4 8 -0.002366662 0.000794740 0.000086368 5 7 -0.000328114 -0.001509416 0.001324729 6 7 -0.000277141 -0.001084370 0.000658151 7 7 -0.001443688 -0.000270801 -0.000572997 8 7 -0.000539250 0.001041591 0.000724690 9 7 -0.000708020 0.000635643 -0.000761327 10 6 -0.001797202 0.000267370 -0.001028178 11 6 0.002268205 0.001560643 0.000233377 12 6 0.001658369 -0.000189575 -0.000260220 13 6 0.000968606 -0.000231479 0.000153722 14 6 0.000677774 0.000131136 0.000293263 15 6 -0.000098020 -0.000364564 0.000286738 16 6 0.000334204 -0.000669740 -0.000690517 17 6 0.000012839 -0.000221381 -0.000156522 18 6 0.000558994 -0.000079347 -0.000125681 19 6 0.001040775 -0.001111546 0.001326393 20 6 0.000408203 -0.000037055 0.000106657 21 6 0.000550931 -0.000405013 -0.000898585 22 6 0.000379933 -0.000041406 -0.001115981 23 6 0.000171837 0.000121961 0.000088805 24 6 -0.001132616 0.000406919 0.000736888 25 6 -0.000706878 0.000210843 0.000239700 26 6 0.000208957 0.000076450 -0.000652154 27 6 -0.000227283 -0.000022907 0.000301152 28 6 0.001457268 -0.000304267 -0.000851488 29 6 0.000100905 -0.000167762 -0.000046483 30 6 0.000056805 -0.000137741 0.000247706 31 6 0.000776998 0.000488982 -0.000255945 32 1 -0.000224582 -0.000042401 -0.000128242 33 1 0.000142893 -0.000058625 -0.000425596 34 1 0.001233509 -0.000779767 -0.000550964 35 1 -0.000217402 0.000352573 -0.000074670 36 1 0.000109999 -0.000112382 -0.000098775 37 1 -0.000184946 0.000269012 -0.000127229 38 1 0.000400512 -0.000158441 0.000084266 39 1 0.000069153 -0.000016504 0.000353375 40 1 -0.000283936 0.000288106 -0.000145979 41 1 -0.000015360 0.000195753 0.000214485 42 1 0.000187807 -0.000091222 0.000075223 43 1 -0.000178578 0.000019831 0.000099783 44 1 -0.000309338 0.000307945 -0.000575020 45 1 -0.000056785 -0.000373641 0.000824619 46 1 0.000172879 0.000191637 -0.000011685 47 1 -0.000151001 -0.000369142 0.000070703 48 1 -0.000002975 -0.000294686 0.000261401 ------------------------------------------------------------------- Cartesian Forces: Max 0.002366662 RMS 0.000648160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002697310 RMS 0.000510702 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= -1.27D-04 DEPred=-3.73D-04 R= 3.40D-01 Trust test= 3.40D-01 RLast= 2.68D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00251 0.00298 0.00428 0.00591 0.00773 Eigenvalues --- 0.01078 0.01104 0.01253 0.01488 0.01558 Eigenvalues --- 0.01642 0.01696 0.01749 0.01797 0.01807 Eigenvalues --- 0.02033 0.02107 0.02114 0.02157 0.02163 Eigenvalues --- 0.02191 0.02191 0.02203 0.02211 0.02217 Eigenvalues --- 0.02220 0.02227 0.02242 0.02251 0.02260 Eigenvalues --- 0.02266 0.02272 0.02281 0.02372 0.02465 Eigenvalues --- 0.02500 0.02530 0.02566 0.04204 0.04500 Eigenvalues --- 0.04932 0.05372 0.05466 0.05562 0.05630 Eigenvalues --- 0.05877 0.06656 0.07289 0.09495 0.12546 Eigenvalues --- 0.15544 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16048 0.16351 0.16649 Eigenvalues --- 0.17632 0.18792 0.20432 0.21970 0.22149 Eigenvalues --- 0.22346 0.22722 0.23269 0.23518 0.23720 Eigenvalues --- 0.23738 0.24403 0.24626 0.24892 0.24994 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25164 Eigenvalues --- 0.26274 0.27277 0.28341 0.28965 0.29031 Eigenvalues --- 0.30641 0.31129 0.33018 0.34325 0.34502 Eigenvalues --- 0.34544 0.34626 0.34780 0.34838 0.35177 Eigenvalues --- 0.35404 0.35494 0.35506 0.35556 0.35570 Eigenvalues --- 0.35612 0.35749 0.35851 0.35980 0.36043 Eigenvalues --- 0.36370 0.39517 0.40278 0.41981 0.42611 Eigenvalues --- 0.43143 0.43220 0.44419 0.45837 0.46589 Eigenvalues --- 0.46796 0.46814 0.46981 0.47161 0.47605 Eigenvalues --- 0.47946 0.48174 0.48396 0.49929 0.51882 Eigenvalues --- 0.52224 0.53688 0.54040 0.56272 0.59749 Eigenvalues --- 0.63108 0.64269 1.28438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.36822234D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.36862 0.25969 0.26418 0.10752 Iteration 1 RMS(Cart)= 0.06039821 RMS(Int)= 0.00045317 Iteration 2 RMS(Cart)= 0.00114428 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27505 0.00004 0.00265 -0.00249 0.00015 3.27520 R2 3.24484 0.00043 0.00105 -0.00027 0.00079 3.24563 R3 2.55750 0.00093 0.00184 -0.00092 0.00092 2.55842 R4 2.54577 -0.00168 -0.00415 0.00245 -0.00170 2.54406 R5 2.65836 -0.00103 -0.00382 0.00246 -0.00136 2.65700 R6 1.84313 -0.00037 -0.00293 0.00224 -0.00069 1.84244 R7 2.55694 -0.00108 -0.00016 -0.00089 -0.00105 2.55588 R8 2.53721 0.00126 0.00239 -0.00091 0.00148 2.53868 R9 2.74112 -0.00202 -0.00401 0.00150 -0.00252 2.73861 R10 2.49454 -0.00003 -0.00034 0.00026 -0.00008 2.49446 R11 2.56976 -0.00025 -0.00017 -0.00012 -0.00028 2.56948 R12 2.50160 -0.00262 -0.00285 0.00041 -0.00244 2.49916 R13 2.46331 -0.00056 -0.00149 0.00097 -0.00053 2.46278 R14 2.60851 -0.00072 -0.00057 -0.00011 -0.00068 2.60783 R15 2.19283 -0.00120 -0.00061 0.00014 -0.00047 2.19236 R16 2.04301 -0.00026 -0.00020 -0.00023 -0.00043 2.04258 R17 2.04130 0.00019 0.00036 -0.00014 0.00022 2.04153 R18 2.93770 -0.00108 -0.00058 -0.00074 -0.00131 2.93639 R19 2.05898 0.00056 0.00069 0.00024 0.00093 2.05992 R20 2.05879 0.00090 0.00087 -0.00002 0.00085 2.05964 R21 2.95768 -0.00072 -0.00155 0.00080 -0.00075 2.95693 R22 2.88355 0.00015 0.00117 -0.00131 -0.00014 2.88341 R23 2.90152 0.00028 -0.00015 0.00046 0.00031 2.90183 R24 2.84962 -0.00100 -0.00166 0.00025 -0.00141 2.84821 R25 2.06261 0.00039 0.00076 -0.00041 0.00035 2.06297 R26 2.06389 0.00002 -0.00022 0.00013 -0.00009 2.06380 R27 2.06350 0.00033 0.00030 0.00016 0.00046 2.06396 R28 2.06437 -0.00034 0.00000 -0.00030 -0.00030 2.06407 R29 2.58095 0.00013 0.00017 -0.00002 0.00016 2.58111 R30 2.04074 -0.00011 -0.00009 -0.00008 -0.00017 2.04057 R31 2.78698 -0.00013 -0.00024 0.00018 -0.00006 2.78692 R32 2.71092 0.00076 0.00076 0.00017 0.00092 2.71184 R33 2.64788 -0.00095 -0.00088 -0.00013 -0.00101 2.64687 R34 2.64754 -0.00123 -0.00093 -0.00035 -0.00128 2.64625 R35 2.61834 0.00026 -0.00024 0.00049 0.00025 2.61859 R36 2.04857 0.00021 0.00044 -0.00014 0.00030 2.04887 R37 2.64667 -0.00098 -0.00055 -0.00050 -0.00106 2.64561 R38 2.04799 0.00002 0.00023 -0.00019 0.00004 2.04803 R39 2.64534 -0.00068 -0.00061 -0.00013 -0.00074 2.64460 R40 2.61902 0.00039 -0.00013 0.00051 0.00038 2.61940 R41 2.04841 -0.00007 0.00016 -0.00025 -0.00009 2.04833 R42 2.04746 0.00011 0.00012 -0.00002 0.00010 2.04756 R43 2.63459 -0.00044 -0.00018 -0.00029 -0.00047 2.63412 R44 2.63560 0.00022 -0.00007 0.00035 0.00028 2.63587 R45 2.61743 0.00001 0.00056 -0.00057 -0.00001 2.61742 R46 2.04413 -0.00003 -0.00012 0.00013 0.00001 2.04414 R47 2.61734 -0.00024 0.00038 -0.00057 -0.00019 2.61716 R48 2.62707 0.00025 -0.00010 0.00034 0.00023 2.62730 R49 2.04702 -0.00007 0.00003 -0.00013 -0.00009 2.04692 R50 2.61660 -0.00026 -0.00034 0.00009 -0.00024 2.61635 R51 2.04702 0.00010 0.00015 -0.00002 0.00013 2.04715 A1 1.56487 -0.00050 -0.00113 0.00019 -0.00095 1.56391 A2 1.85205 0.00270 0.00533 0.00063 0.00596 1.85802 A3 1.91212 0.00058 -0.00099 0.00243 0.00145 1.91357 A4 2.11364 -0.00018 -0.00252 0.00122 -0.00130 2.11234 A5 2.25537 -0.00041 0.00318 -0.00337 -0.00018 2.25519 A6 1.79115 -0.00158 0.00061 -0.00402 -0.00341 1.78775 A7 1.78671 -0.00057 0.00126 -0.00331 -0.00205 1.78466 A8 1.95724 0.00030 -0.00018 0.00058 0.00038 1.95762 A9 2.00609 0.00143 -0.00072 0.00435 0.00364 2.00972 A10 2.12416 -0.00072 0.00062 -0.00245 -0.00183 2.12233 A11 2.15290 -0.00071 0.00010 -0.00189 -0.00179 2.15111 A12 1.92869 0.00014 -0.00018 0.00054 0.00037 1.92906 A13 2.14370 0.00014 -0.00052 0.00110 0.00059 2.14429 A14 2.21067 -0.00027 0.00075 -0.00167 -0.00092 2.20976 A15 1.95434 0.00019 -0.00128 0.00188 0.00060 1.95493 A16 1.90020 -0.00004 0.00348 -0.00379 -0.00030 1.89989 A17 1.86055 -0.00001 -0.00108 0.00077 -0.00031 1.86024 A18 1.93569 -0.00030 -0.00292 0.00103 -0.00189 1.93379 A19 1.91605 -0.00002 0.00117 -0.00065 0.00053 1.91658 A20 1.89464 0.00020 0.00078 0.00071 0.00149 1.89613 A21 1.91191 0.00082 0.00207 -0.00105 0.00102 1.91293 A22 1.93206 -0.00008 -0.00399 0.00337 -0.00062 1.93144 A23 1.86948 -0.00068 0.00047 -0.00182 -0.00135 1.86813 A24 1.91585 -0.00128 -0.00088 -0.00020 -0.00107 1.91477 A25 1.90863 -0.00012 -0.00042 -0.00066 -0.00108 1.90755 A26 1.92529 0.00136 0.00282 0.00028 0.00310 1.92839 A27 1.94438 0.00079 -0.00113 0.00220 0.00108 1.94547 A28 1.93306 -0.00105 -0.00587 0.00313 -0.00274 1.93032 A29 1.88319 0.00010 0.00239 -0.00149 0.00090 1.88409 A30 1.91634 0.00015 0.00072 -0.00185 -0.00111 1.91523 A31 1.89780 0.00008 0.00314 -0.00067 0.00248 1.90028 A32 1.88756 -0.00008 0.00097 -0.00149 -0.00053 1.88703 A33 1.92572 -0.00036 -0.00233 0.00123 -0.00110 1.92463 A34 1.92276 0.00024 0.00173 -0.00062 0.00111 1.92387 A35 1.92850 0.00031 0.00004 0.00032 0.00036 1.92886 A36 1.89818 0.00002 0.00082 -0.00076 0.00006 1.89823 A37 1.89846 -0.00007 -0.00107 0.00026 -0.00081 1.89765 A38 1.88946 -0.00013 0.00084 -0.00046 0.00038 1.88984 A39 1.98363 0.00028 0.00068 -0.00009 0.00061 1.98424 A40 2.14449 -0.00032 -0.00180 0.00163 -0.00012 2.14437 A41 2.15465 0.00005 0.00134 -0.00166 -0.00027 2.15438 A42 1.92530 0.00020 0.00002 0.00065 0.00066 1.92597 A43 2.10916 -0.00001 0.00155 -0.00139 0.00016 2.10932 A44 2.24851 -0.00019 -0.00159 0.00081 -0.00077 2.24773 A45 1.99356 -0.00027 0.00065 -0.00132 -0.00067 1.99289 A46 2.08203 -0.00013 -0.00060 0.00062 0.00002 2.08205 A47 2.20755 0.00041 -0.00006 0.00069 0.00063 2.20819 A48 2.11218 0.00036 0.00083 -0.00017 0.00066 2.11284 A49 2.09030 -0.00004 -0.00032 0.00045 0.00013 2.09043 A50 2.08070 -0.00032 -0.00051 -0.00028 -0.00078 2.07991 A51 2.10544 0.00025 0.00032 0.00020 0.00052 2.10596 A52 2.10218 -0.00037 -0.00119 0.00012 -0.00106 2.10112 A53 2.07546 0.00013 0.00085 -0.00032 0.00053 2.07599 A54 2.08622 0.00041 0.00100 -0.00012 0.00088 2.08710 A55 2.09725 0.00024 0.00130 -0.00030 0.00100 2.09826 A56 2.09967 -0.00065 -0.00230 0.00042 -0.00188 2.09779 A57 2.09058 0.00031 0.00057 0.00004 0.00061 2.09119 A58 2.09038 0.00062 0.00154 -0.00021 0.00133 2.09171 A59 2.10222 -0.00093 -0.00211 0.00017 -0.00194 2.10028 A60 2.08496 0.00066 0.00170 -0.00022 0.00147 2.08644 A61 2.09943 -0.00069 -0.00228 0.00040 -0.00188 2.09755 A62 2.09878 0.00003 0.00058 -0.00017 0.00041 2.09919 A63 2.10679 -0.00006 -0.00041 0.00026 -0.00015 2.10664 A64 2.08737 -0.00038 -0.00156 0.00041 -0.00115 2.08622 A65 2.08899 0.00044 0.00198 -0.00067 0.00131 2.09030 A66 2.10088 -0.00063 -0.00041 -0.00132 -0.00174 2.09914 A67 2.13918 0.00038 0.00004 0.00099 0.00102 2.14020 A68 2.04287 0.00025 0.00028 0.00024 0.00052 2.04339 A69 2.09288 0.00001 0.00051 -0.00046 0.00005 2.09293 A70 2.09043 -0.00019 -0.00136 0.00071 -0.00064 2.08979 A71 2.09988 0.00018 0.00083 -0.00025 0.00058 2.10046 A72 2.06722 0.00028 0.00165 -0.00098 0.00066 2.06789 A73 2.07665 -0.00019 -0.00021 -0.00010 -0.00030 2.07635 A74 2.13931 -0.00009 -0.00144 0.00108 -0.00036 2.13895 A75 2.06115 0.00007 0.00108 -0.00079 0.00029 2.06144 A76 2.10482 -0.00025 -0.00228 0.00139 -0.00090 2.10392 A77 2.11721 0.00018 0.00120 -0.00059 0.00061 2.11782 A78 2.08161 0.00004 -0.00023 0.00035 0.00012 2.08173 A79 2.11689 0.00016 0.00122 -0.00068 0.00055 2.11744 A80 2.08468 -0.00020 -0.00099 0.00032 -0.00067 2.08402 A81 2.08231 0.00039 0.00074 0.00032 0.00106 2.08338 A82 2.05228 -0.00012 -0.00053 0.00004 -0.00049 2.05179 A83 2.14853 -0.00027 -0.00020 -0.00040 -0.00060 2.14793 A84 3.14028 0.00013 -0.00039 0.00721 0.00681 3.14709 A85 3.14645 -0.00032 -0.00288 -0.00399 -0.00686 3.13958 D1 0.00815 -0.00041 -0.00491 -0.00335 -0.00825 -0.00011 D2 3.11978 0.00006 0.00859 -0.00768 0.00092 3.12070 D3 0.00274 0.00033 0.00294 0.00368 0.00662 0.00936 D4 -3.11869 0.00018 0.00376 0.00047 0.00423 -3.11446 D5 1.28203 -0.00011 -0.03424 0.02809 -0.00615 1.27588 D6 -0.83307 0.00100 -0.03194 0.02686 -0.00508 -0.83815 D7 -2.93278 -0.00020 -0.03334 0.02569 -0.00765 -2.94043 D8 0.00414 0.00008 0.00106 0.00055 0.00161 0.00575 D9 3.08291 0.00005 -0.00347 0.00473 0.00124 3.08415 D10 -0.00577 -0.00004 -0.00066 -0.00057 -0.00124 -0.00700 D11 -3.13162 -0.00023 -0.00553 0.00140 -0.00413 -3.13575 D12 -3.07791 -0.00002 0.00468 -0.00544 -0.00078 -3.07869 D13 0.07943 -0.00021 -0.00019 -0.00347 -0.00368 0.07575 D14 -1.57726 -0.00015 -0.01437 0.01099 -0.00338 -1.58064 D15 2.55919 0.00014 -0.01225 0.01109 -0.00116 2.55804 D16 0.51845 -0.00007 -0.01436 0.01177 -0.00259 0.51586 D17 1.48789 -0.00015 -0.02014 0.01636 -0.00378 1.48411 D18 -0.65884 0.00014 -0.01802 0.01646 -0.00156 -0.66040 D19 -2.69959 -0.00007 -0.02014 0.01715 -0.00299 -2.70258 D20 -0.00131 -0.00011 -0.00117 -0.00037 -0.00154 -0.00285 D21 3.13162 0.00001 -0.00036 0.00059 0.00023 3.13185 D22 -0.00199 0.00008 0.00079 0.00006 0.00085 -0.00114 D23 -3.13476 -0.00004 -0.00003 -0.00092 -0.00095 -3.13572 D24 0.00457 -0.00003 -0.00005 0.00030 0.00025 0.00483 D25 3.12967 0.00017 0.00505 -0.00173 0.00331 3.13298 D26 -0.01666 0.00036 0.00544 0.00202 0.00746 -0.00920 D27 -3.12809 -0.00010 -0.00812 0.00632 -0.00178 -3.12987 D28 0.01909 -0.00011 -0.00313 0.00091 -0.00222 0.01688 D29 -3.13154 -0.00015 -0.00369 -0.00006 -0.00375 -3.13529 D30 0.96219 0.00001 -0.00305 -0.00663 -0.00968 0.95251 D31 3.08706 -0.00037 -0.00723 -0.00325 -0.01048 3.07658 D32 -1.08172 0.00043 -0.00457 -0.00344 -0.00801 -1.08974 D33 3.08871 -0.00012 -0.00155 -0.00945 -0.01100 3.07770 D34 -1.06961 -0.00050 -0.00573 -0.00607 -0.01180 -1.08142 D35 1.04479 0.00030 -0.00307 -0.00627 -0.00934 1.03545 D36 -1.10079 -0.00008 -0.00167 -0.00834 -0.01001 -1.11080 D37 1.02408 -0.00046 -0.00585 -0.00496 -0.01081 1.01326 D38 3.13848 0.00034 -0.00319 -0.00516 -0.00834 3.13013 D39 -1.09119 0.00091 0.04323 0.00547 0.04870 -1.04249 D40 1.04721 0.00092 0.03927 0.00684 0.04610 1.09332 D41 3.11008 0.00028 0.03853 0.00592 0.04445 -3.12866 D42 3.07923 0.00078 0.04378 0.00474 0.04853 3.12776 D43 -1.06556 0.00079 0.03983 0.00611 0.04593 -1.01963 D44 0.99731 0.00014 0.03908 0.00519 0.04428 1.04159 D45 0.97488 0.00088 0.04307 0.00550 0.04859 1.02347 D46 3.11328 0.00089 0.03912 0.00688 0.04599 -3.12391 D47 -1.10703 0.00025 0.03838 0.00595 0.04434 -1.06270 D48 -0.03353 -0.00002 -0.00364 0.02686 0.02322 -0.01031 D49 3.13353 0.00020 -0.00008 0.03140 0.03132 -3.11833 D50 2.03697 0.00051 -0.00114 0.02422 0.02308 2.06006 D51 -1.07915 0.00073 0.00243 0.02876 0.03119 -1.04796 D52 -2.13755 -0.00029 -0.00071 0.02373 0.02301 -2.11453 D53 1.02952 -0.00008 0.00285 0.02826 0.03112 1.06063 D54 1.02422 -0.00055 -0.01097 0.00097 -0.01001 1.01421 D55 3.12028 -0.00061 -0.01034 0.00041 -0.00993 3.11035 D56 -1.07590 -0.00043 -0.00816 -0.00036 -0.00852 -1.08442 D57 -1.12377 0.00014 -0.00325 -0.00322 -0.00648 -1.13025 D58 0.97229 0.00008 -0.00262 -0.00378 -0.00640 0.96589 D59 3.05930 0.00026 -0.00044 -0.00455 -0.00499 3.05430 D60 3.09742 0.00010 -0.00671 0.00004 -0.00666 3.09075 D61 -1.08970 0.00005 -0.00608 -0.00051 -0.00658 -1.09629 D62 0.99730 0.00023 -0.00390 -0.00128 -0.00517 0.99212 D63 2.39059 -0.00039 -0.00297 -0.00106 -0.00403 2.38656 D64 -0.78389 0.00012 0.01184 -0.00579 0.00606 -0.77784 D65 -1.73795 0.00001 -0.00786 0.00258 -0.00528 -1.74323 D66 1.37075 0.00052 0.00695 -0.00214 0.00480 1.37555 D67 0.33039 0.00015 -0.00308 -0.00015 -0.00324 0.32715 D68 -2.84410 0.00066 0.01172 -0.00488 0.00685 -2.83725 D69 -0.01262 -0.00020 -0.00061 -0.00339 -0.00400 -0.01662 D70 3.13878 -0.00015 0.00001 -0.00234 -0.00233 3.13645 D71 3.10674 -0.00003 -0.00146 0.00011 -0.00134 3.10540 D72 -0.02504 0.00002 -0.00084 0.00116 0.00032 -0.02472 D73 2.82737 0.00005 -0.00168 0.00307 0.00139 2.82876 D74 -0.31114 0.00004 -0.00249 0.00334 0.00086 -0.31029 D75 -0.32448 0.00000 -0.00231 0.00196 -0.00036 -0.32483 D76 2.82020 -0.00001 -0.00312 0.00223 -0.00089 2.81931 D77 3.13461 -0.00003 -0.00222 0.00130 -0.00092 3.13369 D78 -0.02286 -0.00009 -0.00388 0.00163 -0.00225 -0.02512 D79 -0.01005 -0.00002 -0.00142 0.00102 -0.00039 -0.01044 D80 3.11566 -0.00008 -0.00308 0.00135 -0.00172 3.11394 D81 -3.13851 0.00004 0.00224 -0.00109 0.00115 -3.13737 D82 -0.00496 0.00008 0.00331 -0.00143 0.00188 -0.00308 D83 0.00611 0.00003 0.00144 -0.00082 0.00062 0.00673 D84 3.13965 0.00007 0.00251 -0.00116 0.00136 3.14101 D85 0.00762 -0.00001 0.00008 -0.00041 -0.00033 0.00729 D86 3.13999 -0.00002 -0.00025 -0.00026 -0.00051 3.13948 D87 -3.11833 0.00005 0.00173 -0.00074 0.00099 -3.11734 D88 0.01403 0.00004 0.00141 -0.00059 0.00082 0.01485 D89 3.13615 0.00004 0.00164 -0.00073 0.00091 3.13706 D90 -0.00121 0.00004 0.00126 -0.00041 0.00085 -0.00036 D91 0.00380 0.00005 0.00195 -0.00088 0.00107 0.00487 D92 -3.13356 0.00004 0.00157 -0.00056 0.00101 -3.13255 D93 -3.14003 -0.00003 -0.00161 0.00093 -0.00068 -3.14071 D94 0.00580 -0.00005 -0.00216 0.00094 -0.00122 0.00458 D95 -0.00267 -0.00003 -0.00124 0.00062 -0.00062 -0.00329 D96 -3.14003 -0.00005 -0.00178 0.00062 -0.00116 -3.14119 D97 0.00017 -0.00001 -0.00013 0.00001 -0.00012 0.00006 D98 -3.13337 -0.00004 -0.00119 0.00034 -0.00085 -3.13421 D99 3.13753 0.00001 0.00042 0.00000 0.00042 3.13795 D100 0.00399 -0.00002 -0.00064 0.00033 -0.00031 0.00368 D101 -3.11143 0.00003 0.00178 0.00076 0.00254 -3.10889 D102 0.02884 0.00000 -0.00154 0.00349 0.00194 0.03078 D103 0.00606 -0.00017 -0.00159 -0.00353 -0.00511 0.00095 D104 -3.13685 -0.00021 -0.00492 -0.00080 -0.00572 3.14062 D105 -0.01833 -0.00005 -0.00399 0.00321 -0.00078 -0.01911 D106 3.11052 -0.00003 -0.00253 -0.00013 -0.00267 3.10785 D107 -3.13525 0.00017 -0.00053 0.00763 0.00711 -3.12814 D108 -0.00640 0.00019 0.00093 0.00429 0.00522 -0.00118 D109 3.13688 0.00008 0.00122 0.00101 0.00223 3.13910 D110 -0.00209 0.00005 0.00137 0.00037 0.00174 -0.00036 D111 -0.00339 0.00011 0.00457 -0.00173 0.00284 -0.00055 D112 3.14083 0.00008 0.00473 -0.00238 0.00235 -3.14001 D113 -3.14092 0.00004 -0.00023 0.00161 0.00138 -3.13954 D114 0.00172 -0.00004 -0.00080 -0.00013 -0.00094 0.00078 D115 -0.00197 0.00008 -0.00038 0.00226 0.00188 -0.00009 D116 3.14067 0.00000 -0.00095 0.00051 -0.00044 3.14023 D117 0.00178 -0.00006 -0.00031 -0.00157 -0.00189 -0.00010 D118 -3.14139 -0.00007 0.00041 -0.00299 -0.00258 3.13921 D119 -3.14087 0.00001 0.00027 0.00019 0.00045 -3.14041 D120 -0.00085 0.00001 0.00099 -0.00123 -0.00024 -0.00109 D121 3.13154 -0.00005 0.00146 -0.00503 -0.00357 3.12797 D122 0.00249 -0.00007 0.00002 -0.00174 -0.00172 0.00076 D123 -0.00850 -0.00005 0.00076 -0.00364 -0.00289 -0.01139 D124 -3.13756 -0.00007 -0.00069 -0.00035 -0.00104 -3.13860 Item Value Threshold Converged? Maximum Force 0.002697 0.000002 NO RMS Force 0.000511 0.000001 NO Maximum Displacement 0.245402 0.000006 NO RMS Displacement 0.060607 0.000004 NO Predicted change in Energy=-2.184277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995943 7.897378 6.664989 2 9 0 -1.983781 10.853017 2.860428 3 9 0 2.384575 9.449474 -0.024123 4 8 0 1.081984 8.390813 4.458714 5 7 0 1.125823 11.166737 5.080872 6 7 0 2.165958 10.900128 5.903270 7 7 0 2.704382 12.549697 4.452149 8 7 0 -0.506860 7.357762 6.490242 9 7 0 3.791878 4.312083 11.999032 10 6 0 3.082725 11.754225 5.487955 11 6 0 1.466403 12.144074 4.224380 12 6 0 -0.096029 10.390171 5.145928 13 6 0 -0.059660 9.166094 4.189464 14 6 0 -1.360292 8.315414 4.371429 15 6 0 -1.375371 7.103174 3.428955 16 6 0 -1.495228 7.851743 5.799183 17 6 0 -2.215841 7.205855 8.029942 18 6 0 -0.892605 6.995411 7.764730 19 6 0 2.994644 4.766270 11.289053 20 6 0 0.107236 6.424542 8.686355 21 6 0 -0.121119 6.388118 10.067799 22 6 0 0.819962 5.841349 10.925455 23 6 0 2.014143 5.328589 10.404880 24 6 0 2.258500 5.366204 9.027430 25 6 0 1.307556 5.911721 8.179217 26 6 0 0.061543 9.655075 2.749191 27 6 0 1.174905 9.314390 1.982795 28 6 0 1.296104 9.794253 0.689163 29 6 0 0.344148 10.613980 0.106164 30 6 0 -0.771590 10.960946 0.859626 31 6 0 -0.891567 10.480388 2.152511 32 1 0 4.057061 11.809687 5.952610 33 1 0 0.790133 12.528466 3.474702 34 1 0 0.912478 7.933494 5.302933 35 1 0 -2.215000 8.953745 4.139558 36 1 0 -2.769377 6.981694 8.929591 37 1 0 -1.032261 6.802830 10.484155 38 1 0 0.636743 5.818641 11.993385 39 1 0 3.183790 4.968143 8.627074 40 1 0 1.490058 5.936438 7.111464 41 1 0 1.941179 8.677186 2.403381 42 1 0 0.472536 10.971797 -0.908120 43 1 0 -1.546881 11.600888 0.455962 44 1 0 -0.939283 11.039841 4.911230 45 1 0 -0.194279 10.050592 6.176920 46 1 0 -0.500097 6.474694 3.606777 47 1 0 -2.275395 6.507049 3.594781 48 1 0 -1.367352 7.428747 2.386376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922901 0.000000 3 F 8.723714 5.419695 0.000000 4 O 4.662683 4.244511 4.786788 0.000000 5 N 5.494278 3.833853 5.531223 2.845129 0.000000 6 N 6.020128 5.146012 6.106241 3.091667 1.352516 7 N 7.683387 5.233657 5.454418 4.464139 2.190826 8 N 2.552891 5.251061 7.427827 2.778259 4.377244 9 N 9.347774 12.635511 13.150268 8.990882 10.097281 10 C 7.294579 5.778023 6.015172 4.046584 2.083344 11 C 6.625974 3.928226 5.114067 3.780166 1.343414 12 C 4.114738 3.000224 5.811002 2.420209 1.449209 13 C 4.044702 2.883450 4.879437 1.406025 2.490493 14 C 2.847898 3.018492 5.884811 2.444998 3.848912 15 C 3.705257 3.841185 5.618368 2.959224 5.049490 16 C 1.733161 4.228783 7.177500 2.954569 4.286615 17 C 1.717516 6.330838 9.542831 5.003343 5.962576 18 C 2.539096 6.334347 8.799350 4.095837 5.355100 19 C 8.189807 11.527138 12.259386 7.965495 9.110433 20 C 3.985585 7.610858 9.497838 4.763329 6.043629 21 C 4.703360 8.680497 10.839617 6.076189 7.018512 22 C 6.077825 9.900628 11.634425 6.956088 7.912804 23 C 6.759173 10.169633 11.219760 6.753001 7.950984 24 C 6.292626 9.280839 9.930741 5.604072 7.106650 25 C 4.975523 7.971124 8.998359 4.476486 6.103111 26 C 5.269837 2.372927 3.623538 2.358416 2.975660 27 C 6.428595 3.621450 2.347184 2.644202 3.609942 28 C 7.598046 4.073453 1.346261 4.028028 4.604326 29 C 7.845656 3.614189 2.352953 4.942830 5.065992 30 C 6.930760 2.341851 3.609284 4.795285 4.632650 31 C 5.609171 1.353857 4.066156 3.685078 3.621634 32 H 8.096820 6.853362 6.639966 4.771950 3.124974 33 H 6.779327 3.298342 4.925872 4.263053 2.132316 34 H 4.139112 4.783069 5.730863 0.974976 3.247875 35 H 2.846680 2.301493 6.223991 3.359889 4.116370 36 H 2.453209 7.241480 10.621777 6.066905 6.892010 37 H 4.431717 8.685080 11.362368 6.580096 7.272997 38 H 6.775645 10.752813 12.675109 7.974056 8.753523 39 H 7.114724 9.725725 9.775699 5.788565 7.431914 40 H 4.916181 7.369641 8.003636 3.636972 5.622455 41 H 6.568452 4.510924 2.585693 2.246023 3.745881 42 H 8.878872 4.499951 2.599001 5.986302 6.027670 43 H 7.373451 2.555710 4.507261 5.765201 5.359256 44 H 4.144948 2.309040 6.159140 3.362683 2.075944 45 H 3.567052 3.852963 6.742757 2.708495 2.046893 46 H 4.195943 4.682741 5.509454 2.626840 5.179946 47 H 3.446502 4.417210 6.593152 3.945496 5.957302 48 H 4.602006 3.511458 4.895998 3.349538 5.239161 6 7 8 9 10 6 N 0.000000 7 N 2.262019 0.000000 8 N 4.476254 6.435999 0.000000 9 N 9.121638 11.224811 7.622472 0.000000 10 C 1.320011 1.359710 5.763557 9.913754 0.000000 11 C 2.203509 1.322498 5.651254 11.277993 2.088324 12 C 2.439304 3.603773 3.342374 9.951081 3.475931 13 C 3.301119 4.376952 2.960343 9.969209 4.273066 14 C 4.632680 5.870030 2.476855 10.037522 5.728216 15 C 5.751531 6.881564 3.192273 10.389267 6.763606 16 C 4.765267 6.443756 1.303246 8.883739 6.023611 17 C 6.113146 8.097274 2.305291 7.760173 7.431297 18 C 5.297797 7.400107 1.380006 6.861046 6.605548 19 C 8.204730 10.363843 6.481123 1.160146 9.082512 20 C 5.658160 7.886140 2.463925 5.386363 6.891214 21 C 6.552271 8.802502 3.726650 4.832300 7.748206 22 C 7.254329 9.510871 4.871456 3.510485 8.345574 23 C 7.164467 9.383807 5.079113 2.595178 8.161300 24 C 6.355569 8.528457 4.248629 3.506114 7.349425 25 C 5.549864 7.739824 2.869805 4.829253 6.673003 26 C 3.990856 4.273582 4.426758 11.314704 4.586371 27 C 4.343601 4.347898 5.193631 11.497679 4.677469 28 C 5.400603 4.871938 6.545203 12.813907 5.482873 29 C 6.083363 5.310865 7.216898 13.893921 6.145212 30 C 5.837057 5.245258 6.690056 13.752054 6.075069 31 C 4.857245 4.743545 5.358610 12.527435 5.342550 32 H 2.099047 2.151450 6.398285 9.635539 1.080884 33 H 3.231457 2.149465 6.124691 12.214074 3.147794 34 H 3.276055 5.024349 1.937960 8.139000 4.397976 35 H 5.108021 6.101549 3.315210 10.926982 6.142210 36 H 6.990728 9.000676 3.348258 7.719997 8.298735 37 H 6.928273 9.130941 4.066367 5.636576 8.149322 38 H 8.077717 10.317582 5.827633 3.496373 9.139727 39 H 6.606326 8.668321 4.888479 3.488594 7.477647 40 H 5.153134 7.230611 2.528589 5.641385 6.246521 41 H 4.152254 4.447051 4.943299 10.703071 4.503986 42 H 7.019105 6.016925 8.291937 14.898469 6.952341 43 H 6.629435 5.911259 7.449718 14.658496 6.839423 44 H 3.262849 3.970732 4.029637 10.857419 4.125470 45 H 2.523354 4.197928 2.728957 9.094884 3.757099 46 H 5.653866 6.920188 3.015663 9.670981 6.651984 47 H 6.659871 7.876982 3.497873 10.595334 7.734753 48 H 6.074810 6.860799 4.193710 11.346119 6.937776 11 12 13 14 15 11 C 0.000000 12 C 2.523216 0.000000 13 C 3.346409 1.553871 0.000000 14 C 4.761352 2.550065 1.564740 0.000000 15 C 5.841151 3.922890 2.562246 1.535581 0.000000 16 C 5.447510 2.971215 2.525781 1.507209 2.488514 17 C 7.240665 4.790721 4.820884 3.917627 4.678250 18 C 6.678901 4.360854 4.264761 3.670916 4.363900 19 C 10.328461 8.883609 8.893334 8.911532 9.291894 20 C 7.380353 5.319977 5.269345 4.934331 5.504446 21 C 8.354448 6.343648 6.501981 6.139923 6.794020 22 C 9.222073 7.411731 7.563150 7.336876 7.912598 23 C 9.216801 7.597961 7.593319 7.530635 7.956223 24 C 8.344833 6.771271 6.574112 6.593318 6.896739 25 C 7.382966 5.588149 5.327134 5.233966 5.584143 26 C 3.216353 2.511880 1.525837 2.539284 3.006493 27 C 3.621710 3.574631 2.532889 3.623638 3.672160 28 C 4.248343 4.707006 3.805888 4.775195 4.678156 29 C 4.534352 5.063899 4.351180 5.136245 5.130637 30 C 4.210698 4.376592 3.849176 4.436009 4.674228 31 C 3.552536 3.098640 2.562931 3.135349 3.642657 32 H 3.132108 4.462500 5.200448 6.637604 7.617835 33 H 1.080331 2.854922 3.540986 4.814380 5.841685 34 H 4.381677 2.660263 1.924621 2.485768 3.071722 35 H 4.872178 2.750662 2.166349 1.091676 2.152799 36 H 8.168905 5.751574 5.880729 4.953904 5.675827 37 H 8.599825 6.499401 6.793682 6.305628 7.069921 38 H 10.052705 8.265804 8.520071 8.265364 8.890900 39 H 8.592271 7.230074 6.916296 7.068480 7.236349 40 H 6.846208 5.120034 4.622812 4.614306 4.809660 41 H 3.944712 3.821792 2.726257 3.860544 3.811668 42 H 5.357663 6.108441 5.434074 6.187832 6.098460 43 H 4.855503 5.056342 4.698839 5.114689 5.394213 44 H 2.734670 1.090060 2.192171 2.809117 4.229026 45 H 3.309524 1.089914 2.179551 2.762287 4.199234 46 H 6.032448 4.226491 2.788753 2.170917 1.092114 47 H 6.795108 4.715330 3.511929 2.170432 1.092203 48 H 5.800236 4.242809 2.824811 2.174090 1.092260 16 17 18 19 20 16 C 0.000000 17 C 2.431613 0.000000 18 C 2.227068 1.365862 0.000000 19 C 7.734195 6.612301 5.700932 0.000000 20 C 3.597298 2.537324 1.474776 4.226231 0.000000 21 C 4.717145 3.034702 2.503622 3.718848 1.400664 22 C 5.973312 4.411572 3.775570 2.453006 2.421087 23 C 6.316204 5.201655 4.265896 1.435043 2.791189 24 C 5.539852 4.939537 3.765394 2.452909 2.421642 25 C 4.157385 3.756514 2.487346 3.718790 1.400337 26 C 3.870141 6.250719 5.756721 10.268044 6.759316 27 C 4.881983 7.246452 6.563766 10.516810 7.377591 28 C 6.138175 8.539356 7.917550 11.854253 8.759192 29 C 6.589668 8.997506 8.560211 12.894876 9.551293 30 C 5.881328 8.221922 7.963703 12.701633 9.088949 31 C 4.535681 6.857147 6.606214 11.455574 7.754909 32 H 6.820320 8.053562 7.138642 8.900341 7.216250 33 H 5.700686 7.623403 7.200738 11.232792 8.055157 34 H 2.459674 4.213362 3.193551 7.085221 3.791161 35 H 2.118215 4.264998 4.327317 9.787268 5.697632 36 H 3.489970 1.079823 2.208928 6.610529 2.940150 37 H 4.823228 2.754352 2.729811 4.583819 2.161860 38 H 6.859078 5.076463 4.648142 2.676428 3.403519 39 H 6.181046 5.875367 4.633621 2.676314 3.404379 40 H 3.781853 4.023520 2.687985 4.591875 2.151912 41 H 4.901196 7.148693 6.293072 9.765256 6.921959 42 H 7.654720 10.064723 9.638131 13.915481 10.623790 43 H 6.527539 8.782312 8.663520 13.590192 9.862557 44 H 3.355816 5.104450 4.949955 9.772927 6.053739 45 H 2.582652 3.951320 3.513250 8.014187 4.420001 46 H 2.773661 4.800288 4.208774 8.610998 5.116002 47 H 2.697452 4.490270 4.420302 9.487119 5.622086 48 H 3.441298 5.711345 5.416628 10.265157 6.547715 21 22 23 24 25 21 C 0.000000 22 C 1.385699 0.000000 23 C 2.407398 1.399996 0.000000 24 C 2.790925 2.428508 1.399461 0.000000 25 C 2.415534 2.790075 2.406840 1.386127 0.000000 26 C 8.016757 9.053783 9.007813 7.914375 6.711962 27 C 8.695403 9.599956 9.355343 8.147959 7.070460 28 C 10.078149 10.983343 10.716944 9.490023 8.436534 29 C 10.830907 11.834756 11.695631 10.525820 9.392208 30 C 10.301666 11.404570 11.427844 10.353531 9.132028 31 C 8.943827 10.070479 10.153116 9.129201 7.875916 32 H 7.986575 8.416000 8.124090 7.362596 6.877758 33 H 9.055560 10.011600 10.067958 9.180789 8.135201 34 H 5.114730 5.999865 5.833443 4.719602 3.537890 35 H 6.790495 8.058933 8.383416 7.534849 6.162886 36 H 2.942978 4.262301 5.271745 5.281943 4.281272 37 H 1.084213 2.133054 3.385298 3.874926 3.403169 38 H 2.146285 1.083772 2.158873 3.410526 3.873826 39 H 3.874846 3.410677 2.158376 1.083927 2.147363 40 H 3.397031 3.873576 3.389798 2.141634 1.083520 41 H 8.260521 9.051234 8.674238 7.412242 6.435026 42 H 11.909380 12.902546 12.736024 11.546753 10.434621 43 H 11.026930 12.181318 12.288352 11.261540 10.008152 44 H 6.992719 8.141877 8.457027 7.704484 6.482719 45 H 5.343969 6.426118 6.711935 6.007081 4.836833 46 H 6.472706 7.463693 7.338198 6.182401 4.948915 47 H 6.823123 7.985184 8.134269 7.167385 5.848847 48 H 7.851132 8.956564 8.952183 7.842480 6.558469 26 27 28 29 30 26 C 0.000000 27 C 1.393917 0.000000 28 C 2.405666 1.385078 0.000000 29 C 2.825767 2.429163 1.384940 0.000000 30 C 2.443331 2.785946 2.380249 1.390310 0.000000 31 C 1.394843 2.378793 2.719940 2.394237 1.384515 32 H 5.555934 5.503886 6.276043 7.028255 7.069280 33 H 3.051816 3.564283 3.935880 3.900155 3.425598 34 H 3.195235 3.605420 4.989635 5.874896 5.634228 35 H 2.758193 4.033998 4.993949 5.057062 4.107340 36 H 7.304684 8.322067 9.609541 10.036951 9.216829 37 H 8.316332 9.135242 10.502941 11.141008 10.487585 38 H 10.025179 10.617052 12.001070 12.821346 12.344525 39 H 8.140348 8.189745 9.479722 10.608720 10.577900 40 H 5.907482 6.149238 7.494418 8.500984 8.333439 41 H 2.146831 1.081710 2.145345 3.402776 3.867538 42 H 3.908785 3.405541 2.148531 1.083184 2.161687 43 H 3.410589 3.868774 3.376519 2.161559 1.083304 44 H 2.755656 4.002837 4.937033 4.991714 4.055841 45 H 3.459943 4.472957 5.692313 6.120571 5.425463 46 H 3.341515 3.675163 4.770564 5.486413 5.267543 47 H 4.010782 4.731197 5.657202 5.991605 5.438722 48 H 2.670190 3.190861 3.945903 4.274846 3.893883 31 32 33 34 35 31 C 0.000000 32 H 6.379397 0.000000 33 H 2.961575 4.162870 0.000000 34 H 4.434682 5.033424 4.946833 0.000000 35 H 2.833808 7.126170 4.717148 3.489336 0.000000 36 H 7.854670 8.875369 8.555267 5.254962 5.209677 37 H 9.108267 8.456046 9.232359 5.648493 6.802884 38 H 10.995928 9.169633 10.844964 7.022164 8.924344 39 H 9.429387 7.397437 9.457008 5.000208 8.072778 40 H 7.135183 6.513639 7.561135 2.755471 5.627062 41 H 3.367331 5.185223 4.159926 3.165233 4.512716 42 H 3.386698 7.785916 4.661889 6.928348 6.064193 43 H 2.136173 7.852445 3.928719 6.556779 4.585044 44 H 2.815279 5.161452 2.696386 3.637560 2.564123 45 H 4.106922 4.606367 3.796170 2.543790 3.072008 46 H 4.279454 7.398160 6.191146 2.645828 3.061118 47 H 4.447757 8.589372 6.757909 3.887809 2.507339 48 H 3.097350 7.831661 5.643255 3.736134 2.473413 36 37 38 39 40 36 H 0.000000 37 H 2.337998 0.000000 38 H 4.726646 2.456008 0.000000 39 H 6.291748 4.958821 4.306140 0.000000 40 H 4.747729 4.299741 4.957336 2.470505 0.000000 41 H 8.225292 8.812120 10.091631 7.350880 5.466375 42 H 11.100066 12.224101 13.893553 11.589421 9.523861 43 H 9.727992 11.128830 13.088726 11.538615 9.252281 44 H 5.997084 7.001315 8.938776 8.226344 6.065266 45 H 4.860705 5.459161 7.240944 6.576161 4.542755 46 H 5.808531 6.905737 8.488699 6.406567 4.066112 47 H 5.378615 7.006878 8.915772 7.582539 5.183753 48 H 6.706653 8.128844 9.945023 8.106404 5.719986 41 42 43 44 45 41 H 0.000000 42 H 4.288145 0.000000 43 H 4.950458 2.516847 0.000000 44 H 4.490935 5.988547 4.531376 0.000000 45 H 4.548189 7.175727 6.079664 1.770767 0.000000 46 H 3.501280 6.446258 6.107476 4.768129 4.414319 47 H 4.889624 6.910949 6.027447 4.905551 4.853368 48 H 3.536278 5.176108 4.600597 4.426978 4.755881 46 47 48 46 H 0.000000 47 H 1.775634 0.000000 48 H 1.775311 1.770399 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321000 0.0728492 0.0654094 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.0936628533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.0512389872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.013620 0.001277 0.005450 Rot= 1.000000 0.000242 -0.000221 0.000148 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1329 710. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2788 371. Error on total polarization charges = 0.01039 SCF Done: E(RwB97XD) = -1794.99732405 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 -0.000278072 0.000113899 -0.000162246 2 9 -0.000761001 -0.000265841 0.000168013 3 9 -0.000866499 0.000290980 0.000433843 4 8 -0.001590532 -0.000558218 0.001089815 5 7 -0.000912804 -0.001238451 0.000320226 6 7 -0.000056916 0.000171304 -0.000215371 7 7 -0.000795115 -0.000566734 0.000131277 8 7 0.000020862 0.000195243 -0.000562007 9 7 -0.000610860 0.000224493 -0.000242507 10 6 0.000258515 0.000206616 -0.000119147 11 6 0.000814777 0.000831925 0.000124584 12 6 0.000812556 0.000241723 0.000275671 13 6 0.000394688 0.000015615 0.000319723 14 6 0.000593653 0.000171184 0.000058888 15 6 0.000015579 -0.000005963 0.000086879 16 6 0.000424505 -0.000278208 0.000086443 17 6 -0.000034287 0.000181028 0.000161751 18 6 0.000258883 -0.000147925 -0.000314039 19 6 0.000985504 -0.000364244 0.000302949 20 6 0.000146042 -0.000024068 0.000056421 21 6 0.000294962 -0.000205307 -0.000342651 22 6 0.000043997 0.000030499 -0.000635541 23 6 -0.000084763 -0.000037008 0.000267354 24 6 -0.000600034 0.000210977 0.000274170 25 6 -0.000213941 0.000054867 0.000144228 26 6 0.000149206 0.000009636 -0.000309061 27 6 -0.000173903 -0.000226952 -0.000067462 28 6 0.000864528 -0.000253792 -0.000640075 29 6 0.000028215 -0.000006834 0.000026964 30 6 0.000045215 -0.000075650 0.000098111 31 6 0.000403917 0.000016248 -0.000250072 32 1 -0.000006378 0.000014932 -0.000017189 33 1 0.000052395 -0.000047397 -0.000202731 34 1 0.000375901 0.000577309 -0.000423965 35 1 -0.000232108 0.000546386 -0.000307484 36 1 0.000061950 -0.000017656 -0.000004171 37 1 -0.000105393 0.000145315 -0.000052975 38 1 0.000185851 -0.000079324 0.000067326 39 1 0.000061256 -0.000020135 0.000156946 40 1 -0.000119804 0.000122667 -0.000051856 41 1 -0.000047344 0.000160769 0.000065545 42 1 0.000100957 -0.000058194 0.000026346 43 1 -0.000099046 0.000013289 0.000060313 44 1 -0.000002612 -0.000039304 -0.000159158 45 1 0.000116978 -0.000046383 0.000254300 46 1 0.000020657 0.000108128 -0.000014400 47 1 -0.000062189 -0.000129152 0.000023418 48 1 0.000122056 0.000037704 0.000012606 ------------------------------------------------------------------- Cartesian Forces: Max 0.001590532 RMS 0.000366498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001313028 RMS 0.000272447 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= -1.73D-04 DEPred=-2.18D-04 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 2.5227D-01 4.8748D-01 Trust test= 7.93D-01 RLast= 1.62D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00299 0.00614 0.00715 0.00807 Eigenvalues --- 0.01085 0.01105 0.01295 0.01497 0.01606 Eigenvalues --- 0.01664 0.01704 0.01797 0.01806 0.01969 Eigenvalues --- 0.02054 0.02107 0.02118 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02204 0.02210 0.02218 Eigenvalues --- 0.02220 0.02227 0.02243 0.02252 0.02260 Eigenvalues --- 0.02262 0.02272 0.02279 0.02378 0.02466 Eigenvalues --- 0.02525 0.02559 0.03017 0.04242 0.04473 Eigenvalues --- 0.05067 0.05375 0.05460 0.05586 0.05622 Eigenvalues --- 0.05890 0.06673 0.07819 0.09497 0.12604 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 0.16344 0.17296 Eigenvalues --- 0.17367 0.18970 0.20871 0.21974 0.22047 Eigenvalues --- 0.22474 0.22723 0.23060 0.23504 0.23704 Eigenvalues --- 0.23845 0.24136 0.24614 0.24897 0.24993 Eigenvalues --- 0.24997 0.25000 0.25000 0.25020 0.25535 Eigenvalues --- 0.26121 0.27042 0.27906 0.28939 0.29481 Eigenvalues --- 0.30782 0.31059 0.32969 0.34492 0.34544 Eigenvalues --- 0.34619 0.34636 0.34781 0.34946 0.35173 Eigenvalues --- 0.35407 0.35490 0.35504 0.35557 0.35569 Eigenvalues --- 0.35609 0.35762 0.35877 0.35937 0.36042 Eigenvalues --- 0.37662 0.39928 0.40166 0.41993 0.42600 Eigenvalues --- 0.43248 0.43258 0.45275 0.45836 0.46142 Eigenvalues --- 0.46808 0.46899 0.46969 0.47151 0.47532 Eigenvalues --- 0.47928 0.48063 0.48242 0.49912 0.51923 Eigenvalues --- 0.53389 0.53664 0.54045 0.56625 0.59413 Eigenvalues --- 0.62720 0.64429 1.28464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.82935526D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.46103 0.17593 0.10031 0.13498 0.12775 Iteration 1 RMS(Cart)= 0.01937314 RMS(Int)= 0.00008867 Iteration 2 RMS(Cart)= 0.00014944 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27520 0.00002 0.00171 -0.00175 -0.00004 3.27516 R2 3.24563 0.00021 0.00041 0.00021 0.00063 3.24626 R3 2.55842 0.00063 0.00088 -0.00004 0.00084 2.55926 R4 2.54406 -0.00100 -0.00214 0.00080 -0.00134 2.54273 R5 2.65700 -0.00087 -0.00205 0.00079 -0.00126 2.65575 R6 1.84244 -0.00070 -0.00168 0.00094 -0.00074 1.84169 R7 2.55588 -0.00006 0.00026 -0.00074 -0.00048 2.55540 R8 2.53868 0.00049 0.00109 -0.00014 0.00095 2.53963 R9 2.73861 -0.00089 -0.00164 -0.00029 -0.00194 2.73667 R10 2.49446 0.00005 -0.00021 0.00023 0.00002 2.49448 R11 2.56948 -0.00028 0.00000 -0.00037 -0.00037 2.56911 R12 2.49916 -0.00075 -0.00102 -0.00049 -0.00151 2.49765 R13 2.46278 -0.00055 -0.00077 0.00022 -0.00055 2.46223 R14 2.60783 -0.00034 -0.00009 -0.00051 -0.00059 2.60724 R15 2.19236 -0.00066 -0.00022 -0.00018 -0.00040 2.19195 R16 2.04258 -0.00001 0.00002 -0.00022 -0.00020 2.04237 R17 2.04153 0.00009 0.00014 0.00006 0.00020 2.04173 R18 2.93639 -0.00013 0.00033 -0.00111 -0.00079 2.93560 R19 2.05992 0.00001 0.00010 0.00031 0.00041 2.06033 R20 2.05964 0.00024 0.00016 0.00050 0.00066 2.06030 R21 2.95693 -0.00131 -0.00043 -0.00196 -0.00240 2.95453 R22 2.88341 0.00021 0.00067 -0.00047 0.00020 2.88361 R23 2.90183 -0.00007 -0.00025 0.00030 0.00005 2.90188 R24 2.84821 -0.00087 -0.00034 -0.00140 -0.00174 2.84647 R25 2.06297 0.00057 0.00037 0.00046 0.00083 2.06380 R26 2.06380 -0.00005 -0.00013 0.00005 -0.00009 2.06371 R27 2.06396 0.00012 0.00002 0.00033 0.00035 2.06432 R28 2.06407 0.00000 0.00015 -0.00029 -0.00014 2.06393 R29 2.58111 0.00023 0.00002 0.00026 0.00028 2.58138 R30 2.04057 -0.00003 0.00000 -0.00011 -0.00011 2.04046 R31 2.78692 -0.00007 -0.00011 0.00000 -0.00011 2.78682 R32 2.71184 0.00035 0.00014 0.00062 0.00076 2.71259 R33 2.64687 -0.00043 -0.00019 -0.00064 -0.00082 2.64605 R34 2.64625 -0.00051 -0.00010 -0.00092 -0.00102 2.64524 R35 2.61859 0.00003 -0.00026 0.00041 0.00015 2.61874 R36 2.04887 0.00012 0.00018 0.00009 0.00027 2.04913 R37 2.64561 -0.00038 0.00005 -0.00086 -0.00081 2.64479 R38 2.04803 0.00004 0.00014 -0.00008 0.00005 2.04808 R39 2.64460 -0.00031 -0.00012 -0.00047 -0.00059 2.64401 R40 2.61940 0.00009 -0.00024 0.00050 0.00026 2.61966 R41 2.04833 0.00000 0.00014 -0.00019 -0.00005 2.04828 R42 2.04756 0.00003 0.00003 0.00005 0.00008 2.04764 R43 2.63412 -0.00006 0.00004 -0.00031 -0.00027 2.63386 R44 2.63587 -0.00001 -0.00019 0.00030 0.00011 2.63599 R45 2.61742 0.00011 0.00038 -0.00030 0.00008 2.61749 R46 2.04414 -0.00010 -0.00007 -0.00004 -0.00011 2.04402 R47 2.61716 -0.00009 0.00035 -0.00052 -0.00017 2.61699 R48 2.62730 0.00010 -0.00016 0.00036 0.00021 2.62751 R49 2.04692 -0.00003 0.00006 -0.00014 -0.00008 2.04684 R50 2.61635 -0.00014 -0.00013 -0.00010 -0.00023 2.61613 R51 2.04715 0.00006 0.00005 0.00007 0.00012 2.04727 A1 1.56391 -0.00042 -0.00030 -0.00073 -0.00103 1.56289 A2 1.85802 0.00020 0.00081 0.00226 0.00307 1.86108 A3 1.91357 -0.00027 -0.00119 0.00154 0.00035 1.91392 A4 2.11234 0.00016 -0.00139 0.00116 -0.00022 2.11212 A5 2.25519 0.00011 0.00237 -0.00245 -0.00008 2.25511 A6 1.78775 0.00010 0.00160 -0.00287 -0.00127 1.78648 A7 1.78466 0.00032 0.00150 -0.00209 -0.00059 1.78407 A8 1.95762 -0.00016 -0.00014 -0.00010 -0.00024 1.95739 A9 2.00972 -0.00016 -0.00171 0.00304 0.00134 2.01106 A10 2.12233 0.00010 0.00103 -0.00166 -0.00063 2.12170 A11 2.15111 0.00006 0.00067 -0.00137 -0.00070 2.15041 A12 1.92906 0.00001 -0.00021 0.00038 0.00017 1.92923 A13 2.14429 0.00007 -0.00055 0.00104 0.00049 2.14478 A14 2.20976 -0.00007 0.00078 -0.00140 -0.00062 2.20914 A15 1.95493 -0.00006 -0.00090 0.00098 0.00008 1.95502 A16 1.89989 0.00009 0.00256 -0.00267 -0.00011 1.89979 A17 1.86024 -0.00008 -0.00094 0.00046 -0.00048 1.85976 A18 1.93379 -0.00010 -0.00112 0.00003 -0.00108 1.93271 A19 1.91658 0.00009 0.00048 -0.00001 0.00047 1.91705 A20 1.89613 0.00007 -0.00004 0.00122 0.00118 1.89731 A21 1.91293 -0.00045 0.00098 -0.00168 -0.00070 1.91223 A22 1.93144 -0.00013 -0.00190 0.00028 -0.00162 1.92982 A23 1.86813 0.00053 0.00061 0.00107 0.00168 1.86980 A24 1.91477 0.00031 0.00037 -0.00077 -0.00040 1.91438 A25 1.90755 0.00047 0.00010 0.00163 0.00172 1.90928 A26 1.92839 -0.00072 -0.00014 -0.00047 -0.00061 1.92778 A27 1.94547 0.00027 -0.00141 0.00141 -0.00001 1.94546 A28 1.93032 -0.00071 -0.00178 -0.00226 -0.00404 1.92627 A29 1.88409 0.00000 0.00082 -0.00029 0.00053 1.88462 A30 1.91523 0.00005 0.00087 -0.00215 -0.00127 1.91396 A31 1.90028 -0.00007 0.00069 0.00150 0.00218 1.90246 A32 1.88703 0.00046 0.00090 0.00192 0.00282 1.88986 A33 1.92463 -0.00013 -0.00109 0.00019 -0.00090 1.92373 A34 1.92387 0.00013 0.00076 0.00020 0.00097 1.92483 A35 1.92886 -0.00006 -0.00025 0.00024 -0.00001 1.92885 A36 1.89823 0.00001 0.00057 -0.00050 0.00008 1.89831 A37 1.89765 0.00000 -0.00041 -0.00027 -0.00068 1.89697 A38 1.88984 0.00004 0.00044 0.00011 0.00055 1.89039 A39 1.98424 0.00053 0.00007 0.00098 0.00106 1.98530 A40 2.14437 0.00066 -0.00126 0.00243 0.00118 2.14555 A41 2.15438 -0.00119 0.00121 -0.00336 -0.00215 2.15223 A42 1.92597 0.00006 -0.00026 0.00078 0.00053 1.92650 A43 2.10932 0.00003 0.00101 -0.00099 0.00002 2.10934 A44 2.24773 -0.00009 -0.00080 0.00024 -0.00056 2.24718 A45 1.99289 0.00000 0.00064 -0.00094 -0.00031 1.99258 A46 2.08205 -0.00001 -0.00033 0.00033 0.00000 2.08205 A47 2.20819 0.00001 -0.00031 0.00062 0.00031 2.20850 A48 2.11284 0.00008 0.00027 0.00014 0.00040 2.11324 A49 2.09043 0.00006 -0.00022 0.00040 0.00018 2.09061 A50 2.07991 -0.00014 -0.00005 -0.00054 -0.00059 2.07933 A51 2.10596 0.00010 0.00001 0.00036 0.00037 2.10633 A52 2.10112 -0.00017 -0.00038 -0.00045 -0.00083 2.10028 A53 2.07599 0.00007 0.00036 0.00009 0.00044 2.07643 A54 2.08710 0.00020 0.00033 0.00040 0.00072 2.08783 A55 2.09826 0.00011 0.00048 0.00030 0.00078 2.09904 A56 2.09779 -0.00031 -0.00081 -0.00070 -0.00151 2.09628 A57 2.09119 0.00025 0.00015 0.00054 0.00069 2.09188 A58 2.09171 0.00019 0.00050 0.00037 0.00087 2.09257 A59 2.10028 -0.00044 -0.00065 -0.00091 -0.00156 2.09872 A60 2.08644 0.00031 0.00055 0.00062 0.00118 2.08762 A61 2.09755 -0.00033 -0.00079 -0.00072 -0.00151 2.09604 A62 2.09919 0.00002 0.00023 0.00010 0.00033 2.09952 A63 2.10664 -0.00003 -0.00020 0.00007 -0.00013 2.10650 A64 2.08622 -0.00015 -0.00057 -0.00030 -0.00087 2.08535 A65 2.09030 0.00019 0.00078 0.00023 0.00101 2.09131 A66 2.09914 0.00034 0.00041 -0.00054 -0.00014 2.09900 A67 2.14020 -0.00041 -0.00043 0.00023 -0.00019 2.14001 A68 2.04339 0.00008 0.00005 0.00032 0.00037 2.04376 A69 2.09293 -0.00003 0.00029 -0.00036 -0.00007 2.09287 A70 2.08979 -0.00006 -0.00066 0.00027 -0.00039 2.08940 A71 2.10046 0.00009 0.00036 0.00009 0.00045 2.10091 A72 2.06789 0.00017 0.00085 -0.00033 0.00052 2.06840 A73 2.07635 -0.00011 -0.00001 -0.00031 -0.00032 2.07602 A74 2.13895 -0.00006 -0.00084 0.00065 -0.00019 2.13876 A75 2.06144 0.00005 0.00064 -0.00046 0.00018 2.06162 A76 2.10392 -0.00014 -0.00120 0.00053 -0.00067 2.10325 A77 2.11782 0.00009 0.00056 -0.00007 0.00049 2.11831 A78 2.08173 0.00000 -0.00022 0.00026 0.00005 2.08178 A79 2.11744 0.00010 0.00062 -0.00014 0.00048 2.11791 A80 2.08402 -0.00010 -0.00040 -0.00012 -0.00052 2.08349 A81 2.08338 -0.00001 0.00007 0.00040 0.00047 2.08385 A82 2.05179 0.00005 -0.00013 0.00005 -0.00007 2.05172 A83 2.14793 -0.00004 0.00008 -0.00042 -0.00034 2.14759 A84 3.14709 -0.00047 -0.00366 -0.00572 -0.00938 3.13771 A85 3.13958 0.00014 0.00209 -0.00144 0.00066 3.14024 D1 -0.00011 0.00005 0.00133 -0.00410 -0.00277 -0.00287 D2 3.12070 0.00008 0.00429 -0.00150 0.00280 3.12350 D3 0.00936 -0.00008 -0.00167 0.00310 0.00143 0.01079 D4 -3.11446 0.00000 0.00038 0.00131 0.00169 -3.11277 D5 1.27588 -0.00043 -0.02211 0.01381 -0.00830 1.26759 D6 -0.83815 -0.00044 -0.02200 0.01569 -0.00631 -0.84446 D7 -2.94043 0.00019 -0.02111 0.01545 -0.00566 -2.94609 D8 0.00575 -0.00002 -0.00003 0.00034 0.00031 0.00607 D9 3.08415 0.00001 -0.00282 0.00394 0.00110 3.08524 D10 -0.00700 0.00003 -0.00002 0.00011 0.00009 -0.00692 D11 -3.13575 -0.00009 -0.00188 -0.00116 -0.00305 -3.13880 D12 -3.07869 -0.00001 0.00329 -0.00406 -0.00077 -3.07946 D13 0.07575 -0.00012 0.00143 -0.00533 -0.00391 0.07184 D14 -1.58064 -0.00005 -0.00820 0.00687 -0.00134 -1.58197 D15 2.55804 0.00005 -0.00798 0.00804 0.00006 2.55810 D16 0.51586 -0.00003 -0.00873 0.00771 -0.00102 0.51484 D17 1.48411 -0.00003 -0.01180 0.01143 -0.00037 1.48374 D18 -0.66040 0.00008 -0.01158 0.01261 0.00103 -0.65938 D19 -2.70258 0.00000 -0.01233 0.01228 -0.00005 -2.70263 D20 -0.00285 0.00000 0.00008 -0.00071 -0.00064 -0.00349 D21 3.13185 0.00000 -0.00034 0.00055 0.00021 3.13206 D22 -0.00114 0.00002 -0.00010 0.00079 0.00069 -0.00045 D23 -3.13572 0.00001 0.00033 -0.00050 -0.00017 -3.13588 D24 0.00483 -0.00003 0.00007 -0.00051 -0.00044 0.00438 D25 3.13298 0.00010 0.00201 0.00084 0.00284 3.13582 D26 -0.00920 -0.00001 -0.00061 0.00390 0.00329 -0.00591 D27 -3.12987 -0.00007 -0.00356 0.00121 -0.00234 -3.13221 D28 0.01688 -0.00005 -0.00073 -0.00146 -0.00218 0.01469 D29 -3.13529 -0.00002 -0.00048 -0.00156 -0.00204 -3.13732 D30 0.95251 0.00027 -0.00059 -0.00266 -0.00325 0.94926 D31 3.07658 0.00001 -0.00207 -0.00389 -0.00595 3.07062 D32 -1.08974 -0.00039 -0.00195 -0.00393 -0.00587 -1.09561 D33 3.07770 0.00027 0.00128 -0.00538 -0.00410 3.07360 D34 -1.08142 0.00002 -0.00020 -0.00661 -0.00680 -1.08822 D35 1.03545 -0.00039 -0.00008 -0.00665 -0.00672 1.02873 D36 -1.11080 0.00035 0.00083 -0.00384 -0.00301 -1.11382 D37 1.01326 0.00009 -0.00065 -0.00507 -0.00572 1.00755 D38 3.13013 -0.00031 -0.00053 -0.00511 -0.00563 3.12450 D39 -1.04249 -0.00023 -0.00174 -0.00255 -0.00428 -1.04677 D40 1.09332 -0.00046 -0.00283 -0.00591 -0.00874 1.08458 D41 -3.12866 -0.00030 -0.00226 -0.00504 -0.00730 -3.13596 D42 3.12776 0.00021 -0.00200 -0.00012 -0.00211 3.12564 D43 -1.01963 -0.00002 -0.00309 -0.00348 -0.00657 -1.02619 D44 1.04159 0.00014 -0.00252 -0.00261 -0.00513 1.03646 D45 1.02347 -0.00010 -0.00227 -0.00134 -0.00361 1.01986 D46 -3.12391 -0.00034 -0.00336 -0.00470 -0.00806 -3.13197 D47 -1.06270 -0.00018 -0.00279 -0.00384 -0.00663 -1.06932 D48 -0.01031 -0.00032 -0.01422 -0.00569 -0.01991 -0.03022 D49 -3.11833 -0.00050 -0.01562 -0.00607 -0.02169 -3.14003 D50 2.06006 -0.00030 -0.01265 -0.00621 -0.01885 2.04120 D51 -1.04796 -0.00048 -0.01405 -0.00659 -0.02064 -1.06860 D52 -2.11453 -0.00007 -0.01221 -0.00641 -0.01862 -2.13316 D53 1.06063 -0.00025 -0.01361 -0.00680 -0.02041 1.04022 D54 1.01421 -0.00032 -0.00180 -0.00484 -0.00663 1.00758 D55 3.11035 -0.00030 -0.00130 -0.00520 -0.00649 3.10386 D56 -1.08442 -0.00020 -0.00042 -0.00478 -0.00520 -1.08962 D57 -1.13025 0.00036 0.00081 -0.00142 -0.00061 -1.13086 D58 0.96589 0.00038 0.00131 -0.00178 -0.00047 0.96542 D59 3.05430 0.00048 0.00218 -0.00136 0.00083 3.05513 D60 3.09075 -0.00019 -0.00120 -0.00338 -0.00458 3.08618 D61 -1.09629 -0.00017 -0.00071 -0.00374 -0.00444 -1.10073 D62 0.99212 -0.00007 0.00017 -0.00332 -0.00315 0.98898 D63 2.38656 -0.00010 -0.00156 -0.00317 -0.00474 2.38183 D64 -0.77784 -0.00004 0.00166 -0.00026 0.00140 -0.77644 D65 -1.74323 -0.00019 -0.00394 -0.00439 -0.00833 -1.75156 D66 1.37555 -0.00013 -0.00071 -0.00148 -0.00220 1.37336 D67 0.32715 0.00003 -0.00208 -0.00269 -0.00476 0.32239 D68 -2.83725 0.00009 0.00115 0.00022 0.00137 -2.83588 D69 -0.01662 0.00009 0.00171 -0.00164 0.00006 -0.01655 D70 3.13645 0.00006 0.00144 -0.00153 -0.00009 3.13636 D71 3.10540 0.00001 -0.00052 0.00032 -0.00021 3.10519 D72 -0.02472 -0.00002 -0.00079 0.00043 -0.00036 -0.02508 D73 2.82876 0.00000 -0.00185 0.00258 0.00074 2.82950 D74 -0.31029 -0.00001 -0.00221 0.00259 0.00039 -0.30990 D75 -0.32483 0.00003 -0.00156 0.00246 0.00090 -0.32394 D76 2.81931 0.00002 -0.00192 0.00247 0.00055 2.81985 D77 3.13369 -0.00002 -0.00112 0.00038 -0.00074 3.13295 D78 -0.02512 -0.00005 -0.00171 -0.00010 -0.00181 -0.02692 D79 -0.01044 -0.00001 -0.00076 0.00037 -0.00039 -0.01083 D80 3.11394 -0.00004 -0.00135 -0.00011 -0.00145 3.11249 D81 -3.13737 0.00002 0.00104 -0.00016 0.00088 -3.13649 D82 -0.00308 0.00004 0.00141 0.00008 0.00149 -0.00159 D83 0.00673 0.00002 0.00068 -0.00015 0.00053 0.00726 D84 3.14101 0.00003 0.00106 0.00009 0.00115 -3.14103 D85 0.00729 0.00000 0.00019 -0.00034 -0.00015 0.00714 D86 3.13948 -0.00001 0.00002 -0.00042 -0.00040 3.13907 D87 -3.11734 0.00003 0.00078 0.00014 0.00092 -3.11642 D88 0.01485 0.00002 0.00061 0.00005 0.00066 0.01551 D89 3.13706 0.00001 0.00068 -0.00021 0.00047 3.13752 D90 -0.00036 0.00001 0.00047 0.00009 0.00055 0.00019 D91 0.00487 0.00002 0.00085 -0.00014 0.00071 0.00558 D92 -3.13255 0.00002 0.00063 0.00016 0.00080 -3.13176 D93 -3.14071 0.00000 -0.00076 0.00043 -0.00033 -3.14103 D94 0.00458 -0.00002 -0.00092 0.00009 -0.00083 0.00374 D95 -0.00329 -0.00001 -0.00054 0.00013 -0.00041 -0.00370 D96 -3.14119 -0.00002 -0.00071 -0.00021 -0.00092 3.14107 D97 0.00006 0.00000 -0.00004 -0.00010 -0.00013 -0.00008 D98 -3.13421 -0.00002 -0.00041 -0.00033 -0.00074 -3.13495 D99 3.13795 0.00001 0.00013 0.00024 0.00037 3.13832 D100 0.00368 -0.00001 -0.00025 0.00001 -0.00024 0.00345 D101 -3.10889 -0.00004 0.00011 -0.00076 -0.00065 -3.10953 D102 0.03078 -0.00014 -0.00207 -0.00081 -0.00288 0.02790 D103 0.00095 0.00013 0.00142 -0.00040 0.00103 0.00198 D104 3.14062 0.00002 -0.00075 -0.00044 -0.00120 3.13942 D105 -0.01911 -0.00023 -0.00227 -0.00142 -0.00369 -0.02280 D106 3.10785 0.00008 -0.00055 0.00177 0.00122 3.10907 D107 -3.12814 -0.00041 -0.00363 -0.00178 -0.00542 -3.13355 D108 -0.00118 -0.00010 -0.00191 0.00141 -0.00050 -0.00168 D109 3.13910 -0.00004 -0.00023 0.00013 -0.00009 3.13901 D110 -0.00036 -0.00005 0.00006 -0.00074 -0.00068 -0.00103 D111 -0.00055 0.00006 0.00197 0.00018 0.00215 0.00160 D112 -3.14001 0.00005 0.00226 -0.00069 0.00157 -3.13844 D113 -3.13954 -0.00006 -0.00086 0.00002 -0.00085 -3.14039 D114 0.00078 0.00001 -0.00017 0.00002 -0.00015 0.00062 D115 -0.00009 -0.00005 -0.00115 0.00089 -0.00026 -0.00035 D116 3.14023 0.00003 -0.00046 0.00089 0.00043 3.14066 D117 -0.00010 0.00007 0.00070 0.00010 0.00079 0.00069 D118 3.13921 0.00014 0.00148 0.00037 0.00186 3.14107 D119 -3.14041 0.00000 0.00000 0.00010 0.00009 -3.14032 D120 -0.00109 0.00006 0.00079 0.00037 0.00116 0.00006 D121 3.12797 0.00031 0.00255 0.00186 0.00441 3.13238 D122 0.00076 0.00000 0.00086 -0.00127 -0.00042 0.00034 D123 -0.01139 0.00024 0.00178 0.00159 0.00337 -0.00802 D124 -3.13860 -0.00006 0.00008 -0.00155 -0.00146 -3.14006 Item Value Threshold Converged? Maximum Force 0.001313 0.000002 NO RMS Force 0.000272 0.000001 NO Maximum Displacement 0.088192 0.000006 NO RMS Displacement 0.019387 0.000004 NO Predicted change in Energy=-5.380713D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998344 7.915131 6.673409 2 9 0 -2.008465 10.812852 2.831592 3 9 0 2.414012 9.465389 0.003187 4 8 0 1.068344 8.391891 4.472649 5 7 0 1.120589 11.165077 5.090027 6 7 0 2.150705 10.895234 5.923488 7 7 0 2.712098 12.537688 4.471752 8 7 0 -0.511776 7.365501 6.485651 9 7 0 3.798380 4.303389 11.980328 10 6 0 3.075217 11.743748 5.513904 11 6 0 1.474959 12.138174 4.233512 12 6 0 -0.105587 10.396575 5.146008 13 6 0 -0.068092 9.170068 4.193383 14 6 0 -1.370693 8.324124 4.372420 15 6 0 -1.386568 7.110767 3.431356 16 6 0 -1.502673 7.860468 5.799481 17 6 0 -2.212755 7.221099 8.034354 18 6 0 -0.891659 7.005247 7.762153 19 6 0 3.006190 4.759579 11.266349 20 6 0 0.111135 6.431073 8.678410 21 6 0 -0.109439 6.395087 10.060688 22 6 0 0.834069 5.844358 10.913256 23 6 0 2.023244 5.326661 10.387296 24 6 0 2.259508 5.364501 9.008761 25 6 0 1.306495 5.914098 8.165294 26 6 0 0.060583 9.652256 2.751360 27 6 0 1.186817 9.323942 1.998751 28 6 0 1.313829 9.797194 0.703199 29 6 0 0.354853 10.597465 0.105085 30 6 0 -0.774419 10.931011 0.844515 31 6 0 -0.899915 10.457690 2.139416 32 1 0 4.045252 11.795624 5.987633 33 1 0 0.809391 12.522257 3.474014 34 1 0 0.897350 7.942643 5.320438 35 1 0 -2.223701 8.965378 4.140291 36 1 0 -2.761871 6.999198 8.937194 37 1 0 -1.016489 6.814439 10.481673 38 1 0 0.657382 5.822144 11.982326 39 1 0 3.181550 4.963287 8.604151 40 1 0 1.483222 5.939570 7.096544 41 1 0 1.959199 8.703225 2.432462 42 1 0 0.488349 10.950040 -0.910328 43 1 0 -1.556783 11.554219 0.428338 44 1 0 -0.942707 11.050554 4.900557 45 1 0 -0.214942 10.060730 6.177473 46 1 0 -0.509911 6.484125 3.608571 47 1 0 -2.285445 6.513115 3.599121 48 1 0 -1.379852 7.435123 2.388466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912862 0.000000 3 F 8.728618 5.419763 0.000000 4 O 4.648505 4.245100 4.789500 0.000000 5 N 5.480407 3.874992 5.517048 2.841557 0.000000 6 N 5.996341 5.183175 6.096208 3.089202 1.352262 7 N 7.669712 5.286672 5.431018 4.459772 2.190714 8 N 2.553501 5.241799 7.415666 2.757251 4.364535 9 N 9.348985 12.640883 13.115435 8.974085 10.086109 10 C 7.272613 5.822816 5.999676 4.043105 2.082091 11 C 6.617978 3.981972 5.091292 3.775866 1.343917 12 C 4.105918 3.025021 5.802077 2.418736 1.448184 13 C 4.038784 2.884139 4.879118 1.405360 2.489376 14 C 2.847995 2.995776 5.892086 2.442036 3.846096 15 C 3.708872 3.801566 5.633915 2.958404 5.047222 16 C 1.733139 4.216724 7.177271 2.941602 4.278466 17 C 1.717847 6.325437 9.536428 4.982179 5.944342 18 C 2.539955 6.328945 8.785290 4.072497 5.337939 19 C 8.191887 11.529700 12.221053 7.943758 9.095760 20 C 3.986392 7.607758 9.474694 4.738089 6.025470 21 C 4.704249 8.682325 10.814245 6.049841 6.998089 22 C 6.078798 9.903496 11.603349 6.930096 7.893171 23 C 6.760878 10.170626 11.185326 6.729824 7.934920 24 C 6.293217 9.276719 9.896541 5.582138 7.092270 25 C 4.976091 7.964616 8.969852 4.453291 6.088071 26 C 5.268502 2.373685 3.622982 2.359436 2.980201 27 C 6.430611 3.622196 2.346975 2.646304 3.598632 28 C 7.601342 4.074218 1.345553 4.030371 4.599206 29 C 7.847403 3.614623 2.352045 4.944617 5.075252 30 C 6.929458 2.342072 3.608597 4.796484 4.655127 31 C 5.605810 1.354300 4.065741 3.685857 3.645399 32 H 8.070983 6.897385 6.626050 4.768916 3.123610 33 H 6.779424 3.357839 4.895497 4.257259 2.133138 34 H 4.124041 4.782909 5.735171 0.974582 3.238365 35 H 2.849523 2.274242 6.234903 3.358111 4.113994 36 H 2.453482 7.238091 10.615477 6.045023 6.872317 37 H 4.431945 8.688789 11.339953 6.553110 7.250172 38 H 6.777132 10.758710 12.643527 7.947814 8.733000 39 H 7.115633 9.719881 9.738307 5.769772 7.420164 40 H 4.915925 7.357348 7.975807 3.615360 5.609237 41 H 6.571451 4.511340 2.586335 2.247869 3.718418 42 H 8.881485 4.500541 2.597474 5.988068 6.037402 43 H 7.370344 2.555243 4.506792 5.766113 5.389906 44 H 4.147232 2.339436 6.145286 3.360940 2.075139 45 H 3.549208 3.870056 6.737035 2.708925 2.045914 46 H 4.199203 4.646207 5.516889 2.622420 5.173447 47 H 3.453277 4.376477 6.612984 3.942176 5.955218 48 H 4.605503 3.464183 4.919852 3.354532 5.240534 6 7 8 9 10 6 N 0.000000 7 N 2.262820 0.000000 8 N 4.456888 6.418775 0.000000 9 N 9.102339 11.196536 7.625317 0.000000 10 C 1.320022 1.359513 5.742810 9.884157 0.000000 11 C 2.203985 1.321697 5.638941 11.260342 2.087055 12 C 2.438030 3.602546 3.338719 9.953683 3.473865 13 C 3.300382 4.375822 2.950900 9.963468 4.271768 14 C 4.627814 5.867979 2.474356 10.038221 5.723891 15 C 5.748496 6.879895 3.187297 10.385084 6.760846 16 C 4.751037 6.434559 1.302957 8.885766 6.009867 17 C 6.082336 8.075421 2.304922 7.759993 7.400653 18 C 5.269599 7.377107 1.379693 6.862179 6.576027 19 C 8.180726 10.332087 6.482437 1.159932 9.048426 20 C 5.628337 7.858227 2.463609 5.387530 6.857434 21 C 6.517362 8.770908 3.726187 4.830245 7.708661 22 C 7.220988 9.477375 4.871228 3.507188 8.305333 23 C 7.137986 9.352385 5.079964 2.595370 8.126230 24 C 6.334016 8.499641 4.248540 3.510599 7.319440 25 C 5.527215 7.712971 2.869473 4.833050 6.644025 26 C 3.996999 4.279719 4.416081 11.302892 4.592821 27 C 4.336081 4.332480 5.181986 11.474237 4.666671 28 C 5.399766 4.864921 6.533200 12.787827 5.480369 29 C 6.096521 5.328119 7.204739 13.874245 6.161954 30 C 5.861194 5.281482 6.678642 13.741987 6.106016 31 C 4.880258 4.776277 5.348087 12.521699 5.370548 32 H 2.098601 2.150780 6.374992 9.597236 1.080777 33 H 3.232066 2.148491 6.116173 12.200050 3.146616 34 H 3.263796 5.012786 1.917407 8.124917 4.385081 35 H 5.102897 6.101916 3.315269 10.930041 6.138785 36 H 6.956646 8.976602 3.347711 7.717833 8.264458 37 H 6.889198 9.098191 4.065292 5.633321 8.106717 38 H 8.042125 10.282466 5.827720 3.488910 9.096802 39 H 6.590644 8.641103 4.888694 3.494928 7.452220 40 H 5.136166 7.206583 2.527150 5.646981 6.223157 41 H 4.126602 4.407796 4.931893 10.672530 4.470521 42 H 7.033312 6.035932 8.279473 14.876266 6.970841 43 H 6.661561 5.961523 7.438308 14.652671 6.881448 44 H 3.261856 3.969010 4.034581 10.868547 4.123157 45 H 2.521347 4.196709 2.728983 9.106418 3.754733 46 H 5.647619 6.911733 3.009055 9.664538 6.644327 47 H 6.654703 7.876065 3.493496 10.589639 7.730628 48 H 6.077301 6.864424 4.188714 11.341326 6.941200 11 12 13 14 15 11 C 0.000000 12 C 2.522685 0.000000 13 C 3.345485 1.553454 0.000000 14 C 4.760673 2.548329 1.563472 0.000000 15 C 5.840086 3.921412 2.561207 1.535607 0.000000 16 C 5.442180 2.968285 2.520442 1.506287 2.486674 17 C 7.226566 4.781877 4.811561 3.916056 4.677857 18 C 6.663267 4.354679 4.254508 3.668678 4.360261 19 C 10.307721 8.883549 8.884282 8.910069 9.285015 20 C 7.361259 5.315077 5.258298 4.931633 5.498788 21 C 8.333627 6.337665 6.490570 6.137453 6.789057 22 C 9.200100 7.407211 7.551884 7.334354 7.906570 23 C 9.195998 7.596516 7.583537 7.528766 7.949525 24 C 8.324731 6.770251 6.564139 6.590400 6.888450 25 C 7.363858 5.585934 5.316663 5.230817 5.576268 26 C 3.221339 2.513158 1.525940 2.537779 3.002633 27 C 3.605147 3.567363 2.532762 3.629710 3.684129 28 C 4.239017 4.702398 3.805834 4.779098 4.685282 29 C 4.546684 5.065893 4.350922 5.133784 5.123835 30 C 4.242905 4.385863 3.848991 4.426908 4.654110 31 C 3.584591 3.110351 2.562943 3.124107 3.620474 32 H 3.130604 4.460396 5.199277 6.632698 7.614926 33 H 1.080434 2.855044 3.539016 4.814999 5.840229 34 H 4.372359 2.656707 1.925852 2.487626 3.078462 35 H 4.873952 2.747034 2.165956 1.092115 2.154753 36 H 8.153798 5.742047 5.871360 4.952572 5.676104 37 H 8.578401 6.490821 6.781669 6.302981 7.066239 38 H 10.030193 8.260919 8.508969 8.263393 8.885796 39 H 8.572860 7.230811 6.907392 7.065811 7.227529 40 H 6.827863 5.117987 4.612054 4.609965 4.800104 41 H 3.908599 3.807113 2.725563 3.872381 3.837691 42 H 5.370676 6.110507 5.433764 6.185378 6.091433 43 H 4.900185 5.069765 4.698503 5.101365 5.365757 44 H 2.733674 1.090277 2.191181 2.809897 4.228177 45 H 3.309157 1.090262 2.179784 2.758583 4.197159 46 H 6.024826 4.223086 2.784151 2.170255 1.092068 47 H 6.795909 4.714435 3.511296 2.171294 1.092389 48 H 5.802830 4.242403 2.826389 2.174047 1.092187 16 17 18 19 20 16 C 0.000000 17 C 2.430569 0.000000 18 C 2.226392 1.366009 0.000000 19 C 7.735114 6.613793 5.702248 0.000000 20 C 3.596634 2.537601 1.474720 4.227606 0.000000 21 C 4.716601 3.035171 2.503483 3.719630 1.400228 22 C 5.972918 4.412100 3.775613 2.453473 2.421034 23 C 6.316669 5.202780 4.266812 1.435443 2.792163 24 C 5.539253 4.939389 3.765094 2.453603 2.421200 25 C 4.156542 3.756397 2.486968 3.720003 1.399798 26 C 3.865918 6.244087 5.746432 10.252801 6.745999 27 C 4.880642 7.239306 6.550818 10.489609 7.358236 28 C 6.136423 8.533398 7.904934 11.824626 8.739636 29 C 6.585416 8.992540 8.549183 12.871842 9.535205 30 C 5.874545 8.217423 7.954815 12.688348 9.077641 31 C 4.528240 6.851960 6.598076 11.446703 7.745600 32 H 6.804434 8.017356 7.104205 8.857224 7.176069 33 H 5.699624 7.617896 7.191600 11.216308 8.042128 34 H 2.448743 4.190312 3.168791 7.066325 3.765495 35 H 2.119817 4.266891 4.328318 9.788831 5.698131 36 H 3.488927 1.079763 2.208721 6.611458 2.940051 37 H 4.822185 2.754232 2.729061 4.584769 2.161078 38 H 6.859167 5.077524 4.648561 2.675550 3.403680 39 H 6.180758 5.875450 4.633529 2.675733 3.404021 40 H 3.779919 4.022692 2.686776 4.593373 2.150930 41 H 4.902206 7.140245 6.278227 9.730678 6.898543 42 H 7.650567 10.060234 9.626929 13.890025 10.606944 43 H 6.518888 8.778252 8.655656 13.581249 9.853541 44 H 3.361291 5.108662 4.955386 9.782303 6.059898 45 H 2.577263 3.937355 3.507868 8.023375 4.419890 46 H 2.771278 4.798996 4.203516 8.601080 5.108011 47 H 2.696234 4.491973 4.417654 9.479592 5.616895 48 H 3.439626 5.711006 5.412914 10.257324 6.541755 21 22 23 24 25 21 C 0.000000 22 C 1.385778 0.000000 23 C 2.407601 1.399565 0.000000 24 C 2.789367 2.426776 1.399147 0.000000 25 C 2.414278 2.789149 2.407511 1.386264 0.000000 26 C 8.004020 9.039631 8.992794 7.897796 6.696029 27 C 8.674866 9.576030 9.329821 8.122073 7.047525 28 C 10.057963 10.959030 10.689746 9.461787 8.411976 29 C 10.816172 11.816863 11.674279 10.501765 9.370513 30 C 10.293427 11.394771 11.414917 10.336617 9.115559 31 C 8.937345 10.063290 10.143956 9.116491 7.862803 32 H 7.938327 8.366064 8.080411 7.326352 6.843636 33 H 9.042717 9.996863 10.052040 9.163500 8.119297 34 H 5.087093 5.973811 5.812405 4.701703 3.517896 35 H 6.791731 8.060012 8.384622 7.534419 6.162243 36 H 2.943226 4.262541 5.272333 5.281249 4.280756 37 H 1.084354 2.133514 3.385611 3.873492 3.401834 38 H 2.146851 1.083800 2.157592 3.408568 3.872924 39 H 3.873262 3.408654 2.157156 1.083902 2.147666 40 H 3.395617 3.872694 3.390624 2.142404 1.083562 41 H 8.233869 9.020139 8.642030 7.381393 6.408636 42 H 11.894038 12.883504 12.712774 11.520572 10.411387 43 H 11.022414 12.175885 12.279247 11.247236 9.993488 44 H 6.999619 8.149476 8.465467 7.711207 6.488497 45 H 5.341107 6.426963 6.718891 6.016116 4.843630 46 H 6.465146 7.454797 7.328554 6.171327 4.938418 47 H 6.819148 7.979673 8.127226 7.158220 5.840444 48 H 7.845930 8.950086 8.944717 7.833308 6.549940 26 27 28 29 30 26 C 0.000000 27 C 1.393776 0.000000 28 C 2.405534 1.385118 0.000000 29 C 2.825382 2.428991 1.384850 0.000000 30 C 2.443051 2.785925 2.380397 1.390419 0.000000 31 C 1.394903 2.378996 2.720227 2.394261 1.384395 32 H 5.562830 5.494638 6.275320 7.046915 7.101298 33 H 3.052842 3.542325 3.918908 3.906547 3.457568 34 H 3.197362 3.609070 4.993166 5.877270 5.635516 35 H 2.760233 4.043067 5.001963 5.059203 4.101983 36 H 7.298597 8.314961 9.604103 10.033327 9.214151 37 H 8.304880 9.116585 10.485502 11.129485 10.482345 38 H 10.011826 10.593142 11.977088 12.804846 12.336993 39 H 8.122932 8.162449 9.448813 10.581507 10.558189 40 H 5.889700 6.126118 7.468923 8.476421 8.312598 41 H 2.146415 1.081651 2.145605 3.402757 3.867464 42 H 3.908348 3.405113 2.148009 1.083141 2.162041 43 H 3.410244 3.868807 3.376847 2.161995 1.083367 44 H 2.753339 3.992059 4.927542 4.988537 4.061291 45 H 3.461361 4.468725 5.689839 6.122634 5.432388 46 H 3.331266 3.678990 4.769029 5.471910 5.242592 47 H 4.009583 4.745370 5.668008 5.988437 5.421150 48 H 2.668750 3.210499 3.959220 4.268892 3.869311 31 32 33 34 35 31 C 0.000000 32 H 6.407302 0.000000 33 H 2.994213 4.161379 0.000000 34 H 4.435597 5.019951 4.938612 0.000000 35 H 2.825403 7.121989 4.721753 3.489942 0.000000 36 H 7.850977 8.834169 8.550113 5.230766 5.212080 37 H 9.103851 8.404154 9.220645 5.619071 6.804192 38 H 10.990738 9.115727 10.830789 6.995345 8.926258 39 H 9.414861 7.367020 9.438404 4.987675 8.072145 40 H 7.117996 6.487453 7.543775 2.740456 5.624609 41 H 3.367277 5.153037 4.122122 3.169609 4.525711 42 H 3.386832 7.806948 4.668768 6.930669 6.066535 43 H 2.135799 7.896001 3.976432 6.557354 4.574436 44 H 2.824396 5.159127 2.696438 3.636100 2.562598 45 H 4.114932 4.603818 3.796981 2.541259 3.063498 46 H 4.254379 7.390634 6.182047 2.652951 3.062094 47 H 4.428330 8.584149 6.760432 3.890587 2.512026 48 H 3.070550 7.835798 5.643592 3.746957 2.474399 36 37 38 39 40 36 H 0.000000 37 H 2.337928 0.000000 38 H 4.727533 2.457326 0.000000 39 H 6.291272 4.957356 4.303618 0.000000 40 H 4.746748 4.298028 4.956477 2.471907 0.000000 41 H 8.216067 8.787037 10.059586 7.319223 5.442243 42 H 11.097152 12.212511 13.876038 11.559405 9.497609 43 H 9.726309 11.127756 13.086399 11.521115 9.232057 44 H 6.001441 7.007066 8.946955 8.232917 6.068744 45 H 4.845193 5.450414 7.240364 6.588539 4.551089 46 H 5.807826 6.899656 8.480599 6.394970 4.054019 47 H 5.381290 7.005038 8.911554 7.572339 5.173372 48 H 6.707149 8.125102 9.939526 8.096363 5.709630 41 42 43 44 45 41 H 0.000000 42 H 4.287869 0.000000 43 H 4.950435 2.517862 0.000000 44 H 4.474651 5.985350 4.542192 0.000000 45 H 4.538151 7.177912 6.089630 1.771979 0.000000 46 H 3.521952 6.431281 6.075827 4.765377 4.413431 47 H 4.916776 6.907632 5.999795 4.907651 4.849790 48 H 3.572014 5.169803 4.565124 4.424143 4.754725 46 47 48 46 H 0.000000 47 H 1.775796 0.000000 48 H 1.774782 1.770842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2315997 0.0731306 0.0655795 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8018379061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.7593856986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.009248 0.002496 -0.004487 Rot= 1.000000 -0.000159 0.000151 -0.000183 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2365 81. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2895 1494. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99736876 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000060249 -0.000259602 -0.000079080 2 9 -0.000112878 0.000093738 0.000147420 3 9 -0.000381267 0.000127723 0.000198558 4 8 -0.000358504 0.000099042 -0.000390437 5 7 -0.000882037 -0.000703915 -0.000144099 6 7 0.000031754 0.000664766 -0.000512088 7 7 -0.000342826 -0.000497767 0.000402994 8 7 -0.000309311 -0.000364446 0.000108371 9 7 -0.000058669 -0.000016466 -0.000238855 10 6 0.001063583 0.000041389 0.000332078 11 6 -0.000049352 0.000291197 -0.000113663 12 6 0.000221372 0.000334111 0.000008422 13 6 0.000533590 -0.000356577 0.000295433 14 6 0.000125494 -0.000015215 0.000065108 15 6 -0.000078077 0.000014251 -0.000017565 16 6 -0.000008431 0.000243432 0.000010749 17 6 0.000063997 0.000148651 0.000292917 18 6 -0.000087097 -0.000052218 -0.000001939 19 6 -0.000024422 0.000078151 0.000396351 20 6 -0.000040336 0.000016969 0.000012815 21 6 0.000099216 -0.000078485 0.000083134 22 6 -0.000179305 0.000087708 -0.000111281 23 6 0.000221757 -0.000132780 -0.000157882 24 6 -0.000236187 0.000118191 -0.000065059 25 6 0.000136591 -0.000060643 -0.000002417 26 6 0.000116079 0.000076344 -0.000028032 27 6 -0.000031410 -0.000008660 0.000042003 28 6 0.000477626 -0.000161398 -0.000385409 29 6 -0.000082550 0.000054097 0.000068866 30 6 0.000030642 -0.000005471 0.000015886 31 6 0.000138521 -0.000032766 -0.000149978 32 1 0.000084776 0.000024784 0.000042550 33 1 -0.000060639 -0.000101129 -0.000041806 34 1 -0.000034946 0.000263113 -0.000093871 35 1 -0.000017466 -0.000046831 -0.000050272 36 1 0.000022984 -0.000006338 0.000032535 37 1 -0.000016278 0.000034614 0.000013465 38 1 0.000018369 -0.000013249 0.000040688 39 1 0.000045945 -0.000020276 -0.000000959 40 1 0.000000504 -0.000001646 -0.000009126 41 1 -0.000034551 0.000037861 0.000056008 42 1 0.000046797 -0.000020042 -0.000005882 43 1 -0.000033515 0.000001463 0.000024536 44 1 -0.000133792 -0.000047372 -0.000073403 45 1 -0.000021652 0.000059438 0.000017507 46 1 0.000030390 0.000081412 0.000027433 47 1 0.000013095 -0.000002098 -0.000004539 48 1 0.000032164 0.000012946 -0.000058184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063583 RMS 0.000216284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000787249 RMS 0.000144504 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= -4.47D-05 DEPred=-5.38D-05 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 6.21D-02 DXNew= 4.2426D-01 1.8631D-01 Trust test= 8.31D-01 RLast= 6.21D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00297 0.00640 0.00781 0.00802 Eigenvalues --- 0.01080 0.01105 0.01294 0.01499 0.01607 Eigenvalues --- 0.01656 0.01751 0.01797 0.01875 0.01984 Eigenvalues --- 0.02079 0.02107 0.02146 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02209 0.02214 0.02220 Eigenvalues --- 0.02223 0.02229 0.02243 0.02252 0.02260 Eigenvalues --- 0.02272 0.02275 0.02289 0.02394 0.02464 Eigenvalues --- 0.02509 0.02543 0.03134 0.04291 0.04449 Eigenvalues --- 0.05046 0.05366 0.05469 0.05568 0.05616 Eigenvalues --- 0.05893 0.06906 0.07976 0.09499 0.12668 Eigenvalues --- 0.15621 0.15905 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16047 0.16258 0.17100 Eigenvalues --- 0.18548 0.19151 0.20793 0.21943 0.22052 Eigenvalues --- 0.22432 0.22837 0.23243 0.23538 0.23676 Eigenvalues --- 0.23756 0.24003 0.24570 0.24948 0.24990 Eigenvalues --- 0.24997 0.24998 0.25000 0.25184 0.25896 Eigenvalues --- 0.26664 0.27717 0.28937 0.29407 0.30043 Eigenvalues --- 0.30796 0.32767 0.33552 0.34484 0.34514 Eigenvalues --- 0.34623 0.34645 0.34748 0.34963 0.35239 Eigenvalues --- 0.35394 0.35504 0.35528 0.35556 0.35566 Eigenvalues --- 0.35610 0.35799 0.35888 0.36036 0.36267 Eigenvalues --- 0.38094 0.39833 0.40067 0.41975 0.42592 Eigenvalues --- 0.43250 0.43430 0.44473 0.45836 0.46207 Eigenvalues --- 0.46803 0.46834 0.46972 0.47140 0.47518 Eigenvalues --- 0.47877 0.48197 0.48265 0.50245 0.52120 Eigenvalues --- 0.52926 0.53661 0.53998 0.56266 0.59722 Eigenvalues --- 0.64150 0.64517 1.28061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.02193314D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.68778 0.13841 0.03965 0.04328 0.09087 Iteration 1 RMS(Cart)= 0.00878664 RMS(Int)= 0.00001552 Iteration 2 RMS(Cart)= 0.00002646 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27516 0.00006 0.00054 -0.00014 0.00040 3.27556 R2 3.24626 0.00008 -0.00015 0.00055 0.00040 3.24666 R3 2.55926 0.00019 -0.00008 0.00067 0.00059 2.55985 R4 2.54273 -0.00045 -0.00008 -0.00112 -0.00120 2.54153 R5 2.65575 -0.00061 -0.00011 -0.00139 -0.00150 2.65425 R6 1.84169 -0.00020 -0.00026 -0.00046 -0.00071 1.84098 R7 2.55540 0.00034 0.00036 -0.00009 0.00027 2.55568 R8 2.53963 -0.00002 -0.00014 0.00056 0.00042 2.54006 R9 2.73667 -0.00029 0.00028 -0.00154 -0.00127 2.73541 R10 2.49448 0.00006 -0.00006 0.00008 0.00003 2.49451 R11 2.56911 -0.00012 0.00014 -0.00038 -0.00023 2.56888 R12 2.49765 0.00025 0.00043 -0.00081 -0.00038 2.49726 R13 2.46223 0.00004 -0.00005 -0.00020 -0.00025 2.46198 R14 2.60724 0.00007 0.00020 -0.00029 -0.00009 2.60715 R15 2.19195 -0.00018 0.00010 -0.00033 -0.00023 2.19172 R16 2.04237 0.00009 0.00012 -0.00003 0.00010 2.04247 R17 2.04173 0.00003 -0.00003 0.00016 0.00013 2.04186 R18 2.93560 0.00001 0.00033 -0.00051 -0.00018 2.93542 R19 2.06033 0.00009 -0.00018 0.00049 0.00031 2.06064 R20 2.06030 0.00000 -0.00018 0.00039 0.00022 2.06051 R21 2.95453 0.00030 0.00043 -0.00044 -0.00001 2.95453 R22 2.88361 0.00008 0.00030 0.00003 0.00033 2.88394 R23 2.90188 -0.00005 -0.00010 -0.00001 -0.00012 2.90176 R24 2.84647 0.00042 0.00038 -0.00013 0.00025 2.84672 R25 2.06380 0.00000 -0.00019 0.00045 0.00025 2.06405 R26 2.06371 -0.00002 0.00001 -0.00008 -0.00007 2.06364 R27 2.06432 -0.00001 -0.00015 0.00023 0.00008 2.06440 R28 2.06393 0.00006 0.00010 -0.00002 0.00008 2.06402 R29 2.58138 -0.00012 -0.00006 0.00000 -0.00006 2.58132 R30 2.04046 0.00002 0.00006 -0.00006 0.00000 2.04045 R31 2.78682 -0.00005 -0.00001 -0.00012 -0.00013 2.78669 R32 2.71259 0.00002 -0.00027 0.00053 0.00026 2.71285 R33 2.64605 0.00001 0.00029 -0.00054 -0.00025 2.64580 R34 2.64524 0.00004 0.00039 -0.00064 -0.00025 2.64499 R35 2.61874 -0.00014 -0.00015 -0.00003 -0.00018 2.61856 R36 2.04913 0.00003 -0.00005 0.00021 0.00016 2.04929 R37 2.64479 0.00007 0.00037 -0.00050 -0.00013 2.64466 R38 2.04808 0.00004 0.00002 0.00008 0.00010 2.04819 R39 2.64401 0.00001 0.00022 -0.00039 -0.00017 2.64383 R40 2.61966 -0.00012 -0.00019 0.00007 -0.00012 2.61954 R41 2.04828 0.00005 0.00007 0.00002 0.00009 2.04837 R42 2.04764 0.00001 -0.00002 0.00006 0.00004 2.04768 R43 2.63386 -0.00001 0.00016 -0.00023 -0.00007 2.63378 R44 2.63599 -0.00002 -0.00009 0.00006 -0.00002 2.63596 R45 2.61749 0.00013 0.00010 0.00016 0.00025 2.61775 R46 2.04402 -0.00002 0.00000 -0.00008 -0.00008 2.04395 R47 2.61699 0.00004 0.00016 -0.00010 0.00006 2.61705 R48 2.62751 0.00001 -0.00014 0.00018 0.00004 2.62755 R49 2.04684 0.00000 0.00005 -0.00006 0.00000 2.04684 R50 2.61613 -0.00005 0.00005 -0.00020 -0.00015 2.61598 R51 2.04727 0.00001 -0.00003 0.00010 0.00007 2.04733 A1 1.56289 0.00023 0.00024 0.00003 0.00026 1.56315 A2 1.86108 -0.00026 -0.00102 0.00112 0.00010 1.86118 A3 1.91392 -0.00045 -0.00065 -0.00044 -0.00109 1.91284 A4 2.11212 0.00037 -0.00010 0.00066 0.00056 2.11268 A5 2.25511 0.00008 0.00066 -0.00011 0.00056 2.25567 A6 1.78648 0.00073 0.00132 0.00040 0.00172 1.78820 A7 1.78407 0.00060 0.00095 0.00059 0.00154 1.78561 A8 1.95739 0.00021 -0.00013 0.00056 0.00043 1.95781 A9 2.01106 -0.00079 -0.00143 -0.00049 -0.00193 2.00913 A10 2.12170 0.00041 0.00076 0.00029 0.00105 2.12276 A11 2.15041 0.00038 0.00067 0.00020 0.00087 2.15127 A12 1.92923 -0.00010 -0.00019 -0.00005 -0.00024 1.92899 A13 2.14478 -0.00005 -0.00040 0.00020 -0.00020 2.14458 A14 2.20914 0.00015 0.00059 -0.00013 0.00046 2.20959 A15 1.95502 -0.00016 -0.00052 -0.00005 -0.00057 1.95445 A16 1.89979 0.00013 0.00078 -0.00016 0.00062 1.90040 A17 1.85976 0.00003 0.00014 0.00003 0.00017 1.85994 A18 1.93271 -0.00010 0.00007 -0.00146 -0.00139 1.93132 A19 1.91705 0.00013 0.00005 0.00092 0.00097 1.91802 A20 1.89731 -0.00003 -0.00053 0.00081 0.00028 1.89760 A21 1.91223 0.00016 0.00040 0.00075 0.00116 1.91339 A22 1.92982 0.00002 -0.00053 0.00048 -0.00005 1.92977 A23 1.86980 -0.00008 0.00002 -0.00025 -0.00023 1.86957 A24 1.91438 0.00003 0.00003 0.00025 0.00027 1.91465 A25 1.90928 -0.00019 -0.00042 -0.00053 -0.00094 1.90833 A26 1.92778 0.00006 0.00050 -0.00072 -0.00021 1.92756 A27 1.94546 -0.00028 -0.00042 -0.00035 -0.00077 1.94469 A28 1.92627 0.00050 0.00008 0.00096 0.00104 1.92731 A29 1.88462 -0.00008 0.00038 -0.00086 -0.00048 1.88414 A30 1.91396 -0.00010 0.00075 -0.00079 -0.00003 1.91393 A31 1.90246 0.00011 -0.00038 0.00048 0.00011 1.90257 A32 1.88986 -0.00014 -0.00044 0.00059 0.00015 1.89000 A33 1.92373 -0.00013 0.00003 -0.00105 -0.00102 1.92271 A34 1.92483 0.00005 -0.00020 0.00086 0.00066 1.92550 A35 1.92885 0.00002 -0.00003 0.00008 0.00005 1.92890 A36 1.89831 0.00005 0.00012 0.00018 0.00030 1.89860 A37 1.89697 0.00002 0.00016 -0.00055 -0.00039 1.89659 A38 1.89039 0.00000 -0.00008 0.00049 0.00040 1.89080 A39 1.98530 -0.00032 -0.00023 -0.00025 -0.00047 1.98482 A40 2.14555 -0.00005 -0.00063 0.00056 -0.00007 2.14549 A41 2.15223 0.00038 0.00084 -0.00034 0.00052 2.15275 A42 1.92650 -0.00017 -0.00030 -0.00005 -0.00035 1.92614 A43 2.10934 0.00012 0.00027 0.00024 0.00051 2.10985 A44 2.24718 0.00005 0.00002 -0.00025 -0.00023 2.24695 A45 1.99258 0.00006 0.00041 -0.00024 0.00017 1.99275 A46 2.08205 -0.00002 -0.00016 0.00005 -0.00011 2.08194 A47 2.20850 -0.00004 -0.00025 0.00020 -0.00005 2.20845 A48 2.11324 -0.00002 -0.00008 0.00020 0.00012 2.11336 A49 2.09061 -0.00001 -0.00017 0.00016 -0.00001 2.09061 A50 2.07933 0.00003 0.00025 -0.00036 -0.00011 2.07922 A51 2.10633 0.00000 -0.00016 0.00026 0.00010 2.10643 A52 2.10028 0.00000 0.00024 -0.00054 -0.00030 2.09998 A53 2.07643 0.00000 -0.00007 0.00027 0.00019 2.07663 A54 2.08783 0.00001 -0.00021 0.00049 0.00029 2.08811 A55 2.09904 0.00002 -0.00019 0.00057 0.00039 2.09942 A56 2.09628 -0.00003 0.00040 -0.00107 -0.00068 2.09561 A57 2.09188 -0.00007 -0.00023 0.00028 0.00005 2.09193 A58 2.09257 0.00011 -0.00023 0.00082 0.00060 2.09317 A59 2.09872 -0.00004 0.00046 -0.00110 -0.00064 2.09808 A60 2.08762 0.00005 -0.00033 0.00088 0.00056 2.08817 A61 2.09604 -0.00004 0.00040 -0.00109 -0.00069 2.09535 A62 2.09952 -0.00001 -0.00007 0.00021 0.00014 2.09966 A63 2.10650 -0.00004 -0.00002 -0.00018 -0.00019 2.10631 A64 2.08535 0.00002 0.00018 -0.00046 -0.00028 2.08507 A65 2.09131 0.00002 -0.00016 0.00064 0.00048 2.09178 A66 2.09900 0.00008 0.00030 -0.00016 0.00014 2.09915 A67 2.14001 -0.00009 -0.00010 -0.00018 -0.00028 2.13973 A68 2.04376 0.00001 -0.00020 0.00033 0.00013 2.04389 A69 2.09287 0.00001 0.00014 -0.00005 0.00009 2.09295 A70 2.08940 -0.00007 -0.00002 -0.00047 -0.00049 2.08891 A71 2.10091 0.00006 -0.00011 0.00051 0.00040 2.10132 A72 2.06840 0.00009 0.00004 0.00046 0.00050 2.06890 A73 2.07602 -0.00001 0.00012 -0.00024 -0.00012 2.07590 A74 2.13876 -0.00008 -0.00016 -0.00022 -0.00038 2.13838 A75 2.06162 0.00004 0.00010 0.00018 0.00028 2.06190 A76 2.10325 -0.00007 -0.00007 -0.00058 -0.00065 2.10260 A77 2.11831 0.00003 -0.00003 0.00040 0.00037 2.11868 A78 2.08178 0.00000 -0.00008 0.00003 -0.00004 2.08173 A79 2.11791 0.00004 -0.00002 0.00041 0.00039 2.11830 A80 2.08349 -0.00004 0.00009 -0.00044 -0.00034 2.08315 A81 2.08385 -0.00005 -0.00020 0.00026 0.00006 2.08391 A82 2.05172 0.00003 -0.00002 0.00003 0.00001 2.05172 A83 2.14759 0.00002 0.00020 -0.00027 -0.00007 2.14752 A84 3.13771 0.00034 0.00200 0.00828 0.01028 3.14799 A85 3.14024 0.00010 0.00004 0.00393 0.00397 3.14421 D1 -0.00287 0.00018 0.00108 0.00438 0.00546 0.00259 D2 3.12350 0.00010 0.00111 0.00259 0.00370 3.12720 D3 0.01079 -0.00016 -0.00085 -0.00425 -0.00510 0.00569 D4 -3.11277 -0.00005 -0.00047 -0.00108 -0.00155 -3.11432 D5 1.26759 0.00003 -0.00297 -0.00486 -0.00783 1.25976 D6 -0.84446 -0.00012 -0.00293 -0.00597 -0.00889 -0.85335 D7 -2.94609 -0.00016 -0.00324 -0.00522 -0.00846 -2.95455 D8 0.00607 -0.00004 -0.00016 -0.00081 -0.00098 0.00509 D9 3.08524 -0.00002 -0.00134 0.00086 -0.00049 3.08476 D10 -0.00692 0.00003 0.00011 0.00060 0.00072 -0.00620 D11 -3.13880 -0.00002 0.00059 -0.00221 -0.00162 -3.14042 D12 -3.07946 -0.00001 0.00146 -0.00128 0.00018 -3.07928 D13 0.07184 -0.00006 0.00194 -0.00409 -0.00216 0.06969 D14 -1.58197 -0.00010 -0.00198 -0.00182 -0.00380 -1.58577 D15 2.55810 0.00004 -0.00227 0.00018 -0.00209 2.55601 D16 0.51484 -0.00001 -0.00212 -0.00070 -0.00283 0.51201 D17 1.48374 -0.00009 -0.00348 0.00021 -0.00327 1.48047 D18 -0.65938 0.00006 -0.00376 0.00221 -0.00156 -0.66094 D19 -2.70263 0.00001 -0.00362 0.00132 -0.00230 -2.70493 D20 -0.00349 0.00005 0.00017 0.00080 0.00097 -0.00253 D21 3.13206 -0.00001 -0.00019 0.00001 -0.00018 3.13188 D22 -0.00045 -0.00003 -0.00011 -0.00046 -0.00057 -0.00101 D23 -3.13588 0.00002 0.00026 0.00034 0.00060 -3.13529 D24 0.00438 0.00000 0.00000 -0.00010 -0.00011 0.00428 D25 3.13582 0.00005 -0.00050 0.00284 0.00234 3.13816 D26 -0.00591 -0.00015 -0.00098 -0.00324 -0.00422 -0.01012 D27 -3.13221 -0.00007 -0.00101 -0.00144 -0.00245 -3.13466 D28 0.01469 0.00003 0.00031 -0.00016 0.00015 0.01485 D29 -3.13732 0.00005 0.00047 0.00083 0.00129 -3.13603 D30 0.94926 -0.00006 0.00376 -0.00077 0.00299 0.95225 D31 3.07062 0.00009 0.00337 0.00046 0.00383 3.07446 D32 -1.09561 0.00006 0.00375 -0.00060 0.00315 -1.09246 D33 3.07360 -0.00007 0.00445 -0.00205 0.00240 3.07600 D34 -1.08822 0.00007 0.00406 -0.00081 0.00325 -1.08497 D35 1.02873 0.00005 0.00444 -0.00188 0.00256 1.03129 D36 -1.11382 -0.00009 0.00387 -0.00138 0.00249 -1.11132 D37 1.00755 0.00006 0.00348 -0.00014 0.00334 1.01089 D38 3.12450 0.00003 0.00386 -0.00121 0.00265 3.12715 D39 -1.04677 0.00007 0.00118 0.00310 0.00428 -1.04249 D40 1.08458 0.00010 0.00193 0.00251 0.00444 1.08901 D41 -3.13596 0.00016 0.00166 0.00326 0.00492 -3.13104 D42 3.12564 -0.00015 0.00101 0.00169 0.00270 3.12834 D43 -1.02619 -0.00013 0.00175 0.00111 0.00285 -1.02334 D44 1.03646 -0.00007 0.00148 0.00185 0.00333 1.03979 D45 1.01986 0.00002 0.00118 0.00264 0.00383 1.02369 D46 -3.13197 0.00005 0.00192 0.00206 0.00398 -3.12799 D47 -1.06932 0.00011 0.00166 0.00280 0.00446 -1.06486 D48 -0.03022 0.00002 0.00246 -0.00188 0.00058 -0.02964 D49 -3.14003 0.00004 0.00242 -0.00127 0.00115 -3.13887 D50 2.04120 0.00006 0.00272 -0.00141 0.00131 2.04251 D51 -1.06860 0.00008 0.00268 -0.00080 0.00189 -1.06672 D52 -2.13316 0.00002 0.00281 -0.00190 0.00091 -2.13225 D53 1.04022 0.00004 0.00277 -0.00129 0.00148 1.04171 D54 1.00758 0.00018 0.00135 -0.00276 -0.00140 1.00617 D55 3.10386 0.00018 0.00140 -0.00266 -0.00126 3.10260 D56 -1.08962 0.00022 0.00115 -0.00145 -0.00030 -1.08992 D57 -1.13086 -0.00020 0.00101 -0.00319 -0.00218 -1.13304 D58 0.96542 -0.00020 0.00105 -0.00309 -0.00204 0.96339 D59 3.05513 -0.00016 0.00080 -0.00188 -0.00107 3.05406 D60 3.08618 -0.00003 0.00132 -0.00372 -0.00240 3.08377 D61 -1.10073 -0.00003 0.00136 -0.00362 -0.00226 -1.10299 D62 0.98898 0.00001 0.00112 -0.00241 -0.00130 0.98768 D63 2.38183 0.00004 0.00206 -0.00749 -0.00542 2.37641 D64 -0.77644 -0.00005 0.00209 -0.00945 -0.00736 -0.78379 D65 -1.75156 -0.00005 0.00210 -0.00783 -0.00572 -1.75729 D66 1.37336 -0.00014 0.00213 -0.00979 -0.00766 1.36570 D67 0.32239 -0.00006 0.00183 -0.00735 -0.00552 0.31686 D68 -2.83588 -0.00015 0.00185 -0.00931 -0.00746 -2.84333 D69 -0.01655 0.00011 0.00050 0.00344 0.00394 -0.01262 D70 3.13636 0.00008 0.00033 0.00236 0.00269 3.13905 D71 3.10519 -0.00001 0.00008 -0.00005 0.00004 3.10523 D72 -0.02508 -0.00003 -0.00009 -0.00112 -0.00121 -0.02629 D73 2.82950 -0.00002 -0.00080 -0.00014 -0.00095 2.82855 D74 -0.30990 -0.00002 -0.00074 -0.00031 -0.00105 -0.31094 D75 -0.32394 0.00001 -0.00062 0.00098 0.00035 -0.32358 D76 2.81985 0.00001 -0.00056 0.00081 0.00026 2.82011 D77 3.13295 0.00000 -0.00004 -0.00045 -0.00049 3.13245 D78 -0.02692 -0.00001 0.00023 -0.00133 -0.00109 -0.02802 D79 -0.01083 -0.00001 -0.00011 -0.00029 -0.00040 -0.01123 D80 3.11249 -0.00001 0.00017 -0.00116 -0.00100 3.11149 D81 -3.13649 0.00000 -0.00004 0.00050 0.00046 -3.13603 D82 -0.00159 0.00000 -0.00015 0.00081 0.00066 -0.00093 D83 0.00726 0.00000 0.00002 0.00034 0.00036 0.00762 D84 -3.14103 0.00000 -0.00008 0.00065 0.00056 -3.14046 D85 0.00714 0.00000 0.00013 -0.00004 0.00009 0.00723 D86 3.13907 0.00000 0.00019 -0.00029 -0.00010 3.13898 D87 -3.11642 0.00001 -0.00014 0.00083 0.00069 -3.11573 D88 0.01551 0.00001 -0.00008 0.00058 0.00050 0.01601 D89 3.13752 0.00000 0.00003 0.00031 0.00034 3.13786 D90 0.00019 0.00000 -0.00007 0.00033 0.00026 0.00045 D91 0.00558 0.00001 -0.00002 0.00054 0.00052 0.00610 D92 -3.13176 0.00000 -0.00013 0.00057 0.00044 -3.13131 D93 -3.14103 0.00000 -0.00012 -0.00025 -0.00037 -3.14141 D94 0.00374 0.00000 0.00004 -0.00056 -0.00052 0.00323 D95 -0.00370 0.00000 -0.00002 -0.00028 -0.00030 -0.00400 D96 3.14107 0.00000 0.00015 -0.00059 -0.00044 3.14064 D97 -0.00008 0.00000 0.00004 -0.00006 -0.00002 -0.00010 D98 -3.13495 0.00000 0.00014 -0.00036 -0.00022 -3.13517 D99 3.13832 0.00000 -0.00012 0.00025 0.00012 3.13845 D100 0.00345 0.00000 -0.00002 -0.00006 -0.00008 0.00337 D101 -3.10953 0.00000 0.00011 -0.00012 0.00000 -3.10954 D102 0.02790 0.00000 0.00036 -0.00123 -0.00087 0.02703 D103 0.00198 -0.00002 0.00015 -0.00070 -0.00056 0.00143 D104 3.13942 -0.00002 0.00039 -0.00182 -0.00142 3.13799 D105 -0.02280 0.00004 0.00054 -0.00100 -0.00046 -0.02326 D106 3.10907 -0.00001 -0.00044 0.00013 -0.00031 3.10876 D107 -3.13355 0.00005 0.00050 -0.00040 0.00010 -3.13345 D108 -0.00168 0.00001 -0.00048 0.00074 0.00025 -0.00143 D109 3.13901 0.00001 -0.00009 0.00041 0.00032 3.13933 D110 -0.00103 0.00002 0.00024 0.00036 0.00060 -0.00043 D111 0.00160 0.00001 -0.00034 0.00153 0.00120 0.00280 D112 -3.13844 0.00002 0.00000 0.00148 0.00148 -3.13696 D113 -3.14039 0.00001 0.00003 -0.00004 -0.00002 -3.14040 D114 0.00062 0.00000 0.00007 -0.00012 -0.00005 0.00058 D115 -0.00035 -0.00001 -0.00031 0.00001 -0.00030 -0.00065 D116 3.14066 -0.00001 -0.00026 -0.00007 -0.00033 3.14033 D117 0.00069 -0.00001 -0.00002 0.00000 -0.00002 0.00067 D118 3.14107 -0.00001 -0.00010 0.00033 0.00023 3.14130 D119 -3.14032 0.00000 -0.00007 0.00008 0.00001 -3.14031 D120 0.00006 0.00000 -0.00015 0.00040 0.00026 0.00032 D121 3.13238 -0.00004 -0.00054 0.00073 0.00019 3.13257 D122 0.00034 0.00001 0.00043 -0.00039 0.00004 0.00038 D123 -0.00802 -0.00003 -0.00046 0.00040 -0.00006 -0.00808 D124 -3.14006 0.00001 0.00051 -0.00071 -0.00020 -3.14027 Item Value Threshold Converged? Maximum Force 0.000787 0.000002 NO RMS Force 0.000145 0.000001 NO Maximum Displacement 0.037428 0.000006 NO RMS Displacement 0.008790 0.000004 NO Predicted change in Energy=-1.361801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994908 7.918564 6.673069 2 9 0 -2.008415 10.812017 2.836795 3 9 0 2.410359 9.473035 -0.001331 4 8 0 1.073371 8.393049 4.469320 5 7 0 1.118888 11.168121 5.084982 6 7 0 2.152111 10.905682 5.917194 7 7 0 2.704297 12.544592 4.460229 8 7 0 -0.510676 7.359415 6.486566 9 7 0 3.792901 4.284892 11.977567 10 6 0 3.073660 11.755578 5.503767 11 6 0 1.468292 12.140395 4.225148 12 6 0 -0.103538 10.395283 5.145743 13 6 0 -0.064212 9.169130 4.192889 14 6 0 -1.364965 8.320396 4.372126 15 6 0 -1.375836 7.105587 3.432965 16 6 0 -1.498846 7.858551 5.799737 17 6 0 -2.210790 7.229368 8.037579 18 6 0 -0.891348 7.004985 7.764410 19 6 0 2.997606 4.749165 11.272506 20 6 0 0.109380 6.428783 8.681542 21 6 0 -0.109530 6.399055 10.064100 22 6 0 0.831701 5.845866 10.917438 23 6 0 2.017232 5.319244 10.392299 24 6 0 2.251719 5.351288 9.013405 25 6 0 1.301111 5.903350 8.168939 26 6 0 0.061825 9.653324 2.751121 27 6 0 1.187238 9.327365 1.996335 28 6 0 1.311762 9.802455 0.701073 29 6 0 0.350969 10.602928 0.106077 30 6 0 -0.777383 10.934433 0.847867 31 6 0 -0.900371 10.458948 2.142130 32 1 0 4.044360 11.812826 5.975631 33 1 0 0.800483 12.518599 3.464568 34 1 0 0.907788 7.948615 5.320282 35 1 0 -2.219005 8.959442 4.137088 36 1 0 -2.759904 7.013116 8.941787 37 1 0 -1.013426 6.825892 10.484561 38 1 0 0.656630 5.828463 11.986917 39 1 0 3.171223 4.943481 8.609485 40 1 0 1.476623 5.924513 7.099872 41 1 0 1.961121 8.707673 2.428734 42 1 0 0.482920 10.957040 -0.909001 43 1 0 -1.561238 11.557509 0.434215 44 1 0 -0.944479 11.045189 4.901809 45 1 0 -0.208309 10.059848 6.177937 46 1 0 -0.496564 6.483290 3.612283 47 1 0 -2.272390 6.504362 3.600685 48 1 0 -1.368803 7.428305 2.389522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905328 0.000000 3 F 8.728167 5.419723 0.000000 4 O 4.651079 4.244285 4.789638 0.000000 5 N 5.477678 3.867968 5.514689 2.842910 0.000000 6 N 5.998836 5.177607 6.094925 3.094082 1.352406 7 N 7.666664 5.277027 5.424609 4.460417 2.190551 8 N 2.553202 5.242568 7.422442 2.765300 4.373346 9 N 9.349632 12.641691 13.127157 8.980344 10.101333 10 C 7.274439 5.816402 5.996338 4.046955 2.083656 11 C 6.613344 3.972355 5.085806 3.776001 1.344140 12 C 4.102058 3.022162 5.801947 2.419009 1.447514 13 C 4.037844 2.884093 4.879277 1.404569 2.488276 14 C 2.848249 2.996573 5.891415 2.441354 3.845416 15 C 3.712223 3.806993 5.633336 2.954692 5.045491 16 C 1.733353 4.214457 7.179194 2.944826 4.279797 17 C 1.718057 6.318583 9.540080 4.987217 5.942925 18 C 2.539806 6.326352 8.792001 4.079762 5.343415 19 C 8.192078 11.531680 12.237615 7.953861 9.111423 20 C 3.986228 7.606501 9.484422 4.746623 6.034540 21 C 4.704615 8.678361 10.821834 6.056140 7.003186 22 C 6.078954 9.900794 11.613270 6.937202 7.901039 23 C 6.760967 10.171629 11.199825 6.739497 7.948836 24 C 6.292469 9.280022 9.913598 5.593703 7.109948 25 C 4.975389 7.967417 8.984787 4.465159 6.104245 26 C 5.266373 2.373985 3.622721 2.358756 2.976390 27 C 6.430156 3.622535 2.346895 2.646047 3.596219 28 C 7.600078 4.074813 1.344918 4.030254 4.595748 29 C 7.843857 3.614863 2.351442 4.944019 5.069382 30 C 6.924295 2.342276 3.608119 4.795711 4.647966 31 C 5.600896 1.354613 4.065389 3.685026 3.638778 32 H 8.074836 6.891298 6.623342 4.773952 3.125266 33 H 6.771986 3.346106 4.886677 4.254898 2.133287 34 H 4.130613 4.782365 5.735952 0.974205 3.234988 35 H 2.848973 2.273136 6.230675 3.357220 4.113186 36 H 2.454006 7.229614 10.618954 6.049890 6.869064 37 H 4.432570 8.681447 11.343880 6.556968 7.249633 38 H 6.777848 10.754674 12.652137 7.953932 8.738554 39 H 7.114913 9.725858 9.759198 5.782860 7.441797 40 H 4.914569 7.362542 7.993182 3.629888 5.628782 41 H 6.572616 4.511318 2.587047 2.247460 3.717366 42 H 8.877804 4.500974 2.596374 5.987405 6.031321 43 H 7.363465 2.555017 4.506475 5.765158 5.381852 44 H 4.137318 2.334655 6.145518 3.360448 2.075126 45 H 3.548998 3.869028 6.736848 2.709298 2.045549 46 H 4.203587 4.650264 5.517878 2.616560 5.169735 47 H 3.458546 4.382819 6.611783 3.939008 5.954372 48 H 4.607965 3.472559 4.917232 3.349703 5.238352 6 7 8 9 10 6 N 0.000000 7 N 2.261345 0.000000 8 N 4.471089 6.428698 0.000000 9 N 9.124428 11.221323 7.623947 0.000000 10 C 1.320037 1.359390 5.756702 9.911537 0.000000 11 C 2.203439 1.321494 5.646954 11.278862 2.088098 12 C 2.437950 3.601861 3.343660 9.959566 3.474648 13 C 3.301656 4.373769 2.955563 9.966661 4.272512 14 C 4.630418 5.866046 2.474702 10.036514 5.725599 15 C 5.749654 6.876448 3.183930 10.377013 6.760817 16 C 4.756921 6.435812 1.302824 8.884774 6.015167 17 C 6.086561 8.075093 2.304982 7.761298 7.404877 18 C 5.281126 7.384682 1.379644 6.862346 6.587863 19 C 8.203471 10.356729 6.482798 1.159808 9.076010 20 C 5.644200 7.871226 2.463425 5.387800 6.874588 21 C 6.528518 8.780012 3.725850 4.833220 7.721508 22 C 7.235169 9.490790 4.870876 3.511299 8.322194 23 C 7.159123 9.373749 5.080095 2.595373 8.151085 24 C 6.359854 8.525249 4.248331 3.506951 7.349019 25 C 5.551386 7.734957 2.869334 4.830536 6.670356 26 C 3.995212 4.273540 4.420783 11.307887 4.589955 27 C 4.335343 4.326984 5.188247 11.482204 4.664428 28 C 5.397334 4.856926 6.539240 12.796831 5.475842 29 C 6.091375 5.316658 7.209261 13.881526 6.154405 30 C 5.854984 5.269143 6.681827 13.746786 6.097722 31 C 4.875277 4.766249 5.350989 12.525238 5.364212 32 H 2.099269 2.151207 6.390796 9.631006 1.080828 33 H 3.231683 2.148611 6.121175 12.215550 3.147677 34 H 3.263264 5.009006 1.928578 8.128111 4.383793 35 H 5.105222 6.098904 3.316402 10.930121 6.139910 36 H 6.959032 8.974357 3.347695 7.720001 8.266886 37 H 6.893922 9.100416 4.064649 5.637955 8.112607 38 H 8.053332 10.293219 5.827545 3.495554 9.110651 39 H 6.620790 8.672441 4.888753 3.487721 7.487301 40 H 5.164016 7.231898 2.526746 5.643174 6.252952 41 H 4.127599 4.404683 4.938985 10.681602 4.470268 42 H 7.027501 6.023577 8.283993 14.884125 6.962269 43 H 6.654089 5.947934 7.440337 14.656287 6.871817 44 H 3.261800 3.969480 4.035414 10.872476 4.124615 45 H 2.520914 4.196159 2.734779 9.110187 3.755173 46 H 5.646738 6.906802 3.004879 9.654556 6.642382 47 H 6.656879 7.873412 3.487558 10.577616 7.731574 48 H 6.077291 6.859619 4.186514 11.333793 6.939690 11 12 13 14 15 11 C 0.000000 12 C 2.522610 0.000000 13 C 3.343355 1.553360 0.000000 14 C 4.758292 2.548497 1.563469 0.000000 15 C 5.836600 3.921026 2.560479 1.535546 0.000000 16 C 5.442189 2.968097 2.521459 1.506419 2.486703 17 C 7.224158 4.777682 4.811665 3.916798 4.681339 18 C 6.668336 4.355707 4.257164 3.669088 4.359618 19 C 10.326390 8.890049 8.889983 8.910722 9.281063 20 C 7.370793 5.317925 5.261905 4.931831 5.496498 21 C 8.339416 6.337201 6.492033 6.137283 6.787833 22 C 9.209402 7.408396 7.554225 7.334150 7.904268 23 C 9.212121 7.601986 7.588591 7.529187 7.945833 24 C 8.344647 6.778490 6.570908 6.590711 6.883170 25 C 7.381203 5.593766 5.323382 5.231239 5.571433 26 C 3.215032 2.512382 1.526114 2.537732 3.003788 27 C 3.599963 3.567256 2.532985 3.629340 3.683687 28 C 4.231970 4.702086 3.806204 4.778912 4.686098 29 C 4.536404 5.064378 4.350883 5.133572 5.126542 30 C 4.231244 4.383661 3.848906 4.427058 4.658426 31 C 3.574464 3.108164 2.562890 3.124441 3.624548 32 H 3.131711 4.461300 5.200736 6.635442 7.615889 33 H 1.080505 2.855184 3.535122 4.810170 5.834214 34 H 4.368581 2.653192 1.924956 2.490507 3.080194 35 H 4.870562 2.748495 2.165691 1.092249 2.154879 36 H 8.149436 5.736313 5.870876 4.953447 5.680785 37 H 8.578060 6.486249 6.780628 6.302300 7.066440 38 H 10.037147 8.260470 8.510379 8.263269 8.884372 39 H 8.597555 7.241803 6.915958 7.066524 7.221275 40 H 6.848452 5.128676 4.620852 4.610367 4.793503 41 H 3.905581 3.806964 2.725281 3.871640 3.835419 42 H 5.360110 6.108963 5.433715 6.185214 6.094369 43 H 4.887636 5.066966 4.698198 5.101428 5.370892 44 H 2.734741 1.090441 2.190213 2.807467 4.226586 45 H 3.309539 1.090376 2.180495 2.761250 4.198291 46 H 6.019892 4.220148 2.781684 2.169433 1.092029 47 H 6.793196 4.714910 3.511089 2.171755 1.092433 48 H 5.798484 4.242712 2.825697 2.174065 1.092232 16 17 18 19 20 16 C 0.000000 17 C 2.431188 0.000000 18 C 2.226560 1.365977 0.000000 19 C 7.735475 6.613890 5.702581 0.000000 20 C 3.596585 2.537481 1.474651 4.228010 0.000000 21 C 4.716474 3.035045 2.503391 3.719768 1.400097 22 C 5.972706 4.411849 3.775452 2.453563 2.420903 23 C 6.316843 5.202831 4.267009 1.435579 2.792430 24 C 5.539022 4.938967 3.764780 2.454066 2.420898 25 C 4.156403 3.756198 2.486790 3.720534 1.399667 26 C 3.866647 6.243955 5.749374 10.260779 6.750542 27 C 4.882451 7.241879 6.556269 10.501652 7.365836 28 C 6.137968 8.535425 7.910137 11.837779 8.747301 29 C 6.585680 8.991787 8.552112 12.882561 9.540464 30 C 5.873889 8.214263 7.955634 12.695715 9.080401 31 C 4.527507 6.848627 6.598483 11.452494 7.747627 32 H 6.811340 8.024127 7.118727 8.890888 7.196801 33 H 5.697014 7.612894 7.193808 11.231890 8.048621 34 H 2.455580 4.198398 3.178221 7.073386 3.774309 35 H 2.120139 4.266972 4.328977 9.790488 5.698918 36 H 3.489629 1.079761 2.208570 6.611100 2.939721 37 H 4.821783 2.753941 2.728772 4.584979 2.160848 38 H 6.859193 5.077588 4.648656 2.674965 3.403729 39 H 6.180765 5.875237 4.633404 2.675739 3.403850 40 H 3.779454 4.022307 2.686321 4.594095 2.150656 41 H 4.904695 7.144884 6.285313 9.744557 6.907958 42 H 7.650829 10.059468 9.629923 13.901456 10.612406 43 H 6.517285 8.773019 8.654824 13.586948 9.854602 44 H 3.356822 5.098733 4.951823 9.785996 6.058729 45 H 2.579579 3.934440 3.509362 8.027196 4.421944 46 H 2.771437 4.804003 4.203354 8.596246 5.105637 47 H 2.695927 4.496160 4.415258 9.471559 5.611920 48 H 3.439708 5.713936 5.412632 10.254303 6.540152 21 22 23 24 25 21 C 0.000000 22 C 1.385684 0.000000 23 C 2.407659 1.399495 0.000000 24 C 2.788776 2.426190 1.399057 0.000000 25 C 2.413974 2.788889 2.407767 1.386200 0.000000 26 C 8.006203 9.043129 8.999748 7.906918 6.704542 27 C 8.680175 9.582970 9.340564 8.135206 7.059595 28 C 10.063274 10.966275 10.701249 9.475826 8.424497 29 C 10.818819 11.821433 11.683326 10.513471 9.380754 30 C 10.293427 11.396443 11.420876 10.345191 9.123049 31 C 8.936765 10.064126 10.148608 9.123501 7.869080 32 H 7.954829 8.387327 8.110660 7.361597 6.874440 33 H 9.046036 10.003580 10.065021 9.179653 8.132850 34 H 5.093121 5.979590 5.819778 4.710776 3.528832 35 H 6.792271 8.060664 8.385965 7.535557 6.163338 36 H 2.942981 4.262076 5.272022 5.280451 4.280271 37 H 1.084438 2.133618 3.385763 3.872974 3.401510 38 H 2.147045 1.083853 2.157162 3.407899 3.872715 39 H 3.872717 3.407977 2.156691 1.083949 2.147731 40 H 3.395249 3.872456 3.390971 2.142654 1.083584 41 H 8.241124 9.029043 8.654650 7.396463 6.422600 42 H 11.896855 12.888383 12.722352 11.532877 10.422006 43 H 11.020517 12.175672 12.283518 11.254258 9.999425 44 H 6.995208 8.147120 8.467801 7.716307 6.492712 45 H 5.339796 6.426673 6.722142 6.021806 4.849630 46 H 6.463965 7.452241 7.324124 6.164950 4.932655 47 H 6.816509 7.975204 8.119814 7.148054 5.830958 48 H 7.845016 8.948279 8.941914 7.829304 6.546418 26 27 28 29 30 26 C 0.000000 27 C 1.393738 0.000000 28 C 2.405677 1.385252 0.000000 29 C 2.825174 2.428885 1.384883 0.000000 30 C 2.442926 2.785926 2.380641 1.390441 0.000000 31 C 1.394891 2.379044 2.720508 2.394180 1.384315 32 H 5.560710 5.493219 6.271335 7.039648 7.093288 33 H 3.043752 3.534015 3.908420 3.892469 3.441854 34 H 3.197229 3.609386 4.993697 5.877360 5.635371 35 H 2.757637 4.039887 4.998319 5.055182 4.098517 36 H 7.297753 8.317150 9.605637 10.031653 9.209705 37 H 8.304013 9.118677 10.487281 11.128365 10.478630 38 H 10.014154 10.598848 11.982992 12.807939 12.337169 39 H 8.134581 8.178532 9.466267 10.596751 10.570038 40 H 5.900621 6.140785 7.484000 8.489278 8.322705 41 H 2.146046 1.081610 2.145933 3.402839 3.867428 42 H 3.908131 3.404832 2.147646 1.083139 2.162282 43 H 3.410030 3.868835 3.377212 2.162276 1.083402 44 H 2.752344 3.992107 4.927596 4.987267 4.058896 45 H 3.461402 4.468767 5.689720 6.121700 5.431242 46 H 3.332043 3.679027 4.770958 5.475692 5.247240 47 H 4.010770 4.744714 5.668449 5.991038 5.425733 48 H 2.669861 3.208484 3.958899 4.271998 3.875488 31 32 33 34 35 31 C 0.000000 32 H 6.401490 0.000000 33 H 2.980588 4.162486 0.000000 34 H 4.435297 5.019930 4.933553 0.000000 35 H 2.822618 7.124029 4.715633 3.492643 0.000000 36 H 7.846461 8.839304 8.543221 5.238551 5.212091 37 H 9.099892 8.413154 9.218323 5.623286 6.804107 38 H 10.990244 9.133722 10.835545 7.000153 8.927044 39 H 9.424698 7.408607 9.459017 4.997282 8.073713 40 H 7.126739 6.521459 7.560065 2.754543 5.625527 41 H 3.367082 5.153866 4.116210 3.169658 4.522755 42 H 3.386886 7.798357 4.654827 6.930736 6.062493 43 H 2.135545 7.886394 3.960361 6.556970 4.570982 44 H 2.821604 5.160511 2.698424 3.632462 2.561163 45 H 4.114118 4.604242 3.798091 2.537429 3.069016 46 H 4.257965 7.389814 6.174876 2.652667 3.061626 47 H 4.432670 8.586121 6.755155 3.893123 2.513562 48 H 3.076594 7.834956 5.636720 3.747392 2.474108 36 37 38 39 40 36 H 0.000000 37 H 2.337817 0.000000 38 H 4.727465 2.457850 0.000000 39 H 6.290634 4.956880 4.302722 0.000000 40 H 4.746143 4.297551 4.956291 2.472453 0.000000 41 H 8.220672 8.791210 10.067294 7.337246 5.458961 42 H 11.095426 12.211416 13.879379 11.575467 9.510827 43 H 9.719418 11.121949 13.084564 11.531548 9.240683 44 H 5.989557 6.998166 8.942959 8.241159 6.075734 45 H 4.840669 5.445520 7.238576 6.596277 4.559600 46 H 5.814382 6.900198 8.478983 6.387152 4.045860 47 H 5.387381 7.005435 8.908697 7.560248 5.160973 48 H 6.711164 8.125199 9.938404 8.091609 5.704844 41 42 43 44 45 41 H 0.000000 42 H 4.287797 0.000000 43 H 4.950422 2.518606 0.000000 44 H 4.474661 5.984209 4.538972 0.000000 45 H 4.537766 7.176869 6.088001 1.772384 0.000000 46 H 3.519784 6.435513 6.081228 4.761767 4.411059 47 H 4.914332 6.910524 6.005543 4.906666 4.852230 48 H 3.567452 5.173113 4.572808 4.424193 4.756454 46 47 48 46 H 0.000000 47 H 1.775989 0.000000 48 H 1.774542 1.771174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319393 0.0729918 0.0655211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4925389174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4500784613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.006650 0.003291 -0.004818 Rot= 1.000000 -0.000133 -0.000062 0.000136 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 7.11D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3000 2530. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1282 226. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99737642 A.U. after 9 cycles NFock= 9 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 0.000106367 0.000182641 0.000148505 2 9 0.000049453 0.000051033 0.000008067 3 9 -0.000002149 0.000000569 0.000017548 4 8 0.000062392 0.000025785 -0.000023385 5 7 0.000087905 -0.000028404 0.000000241 6 7 0.000007268 0.000013993 -0.000100348 7 7 0.000001806 -0.000015870 0.000015759 8 7 0.000201687 0.000036848 -0.000011221 9 7 -0.000035771 0.000083237 0.000278707 10 6 0.000112458 0.000028271 0.000090877 11 6 -0.000035536 0.000050745 -0.000055010 12 6 -0.000092961 0.000157624 0.000021080 13 6 0.000090929 -0.000126886 0.000112205 14 6 -0.000126056 -0.000061151 -0.000019969 15 6 -0.000000693 0.000009684 -0.000053382 16 6 -0.000158029 -0.000108686 -0.000041629 17 6 -0.000059326 -0.000177793 -0.000000096 18 6 -0.000056505 0.000158675 -0.000014268 19 6 0.000103814 -0.000182041 -0.000596287 20 6 -0.000074041 0.000042091 0.000005368 21 6 -0.000060019 0.000018079 0.000174937 22 6 -0.000146386 0.000076817 0.000054588 23 6 -0.000084737 0.000100918 0.000241041 24 6 0.000120175 -0.000034948 -0.000118418 25 6 0.000150873 -0.000074154 -0.000030487 26 6 0.000016662 0.000021195 0.000019600 27 6 -0.000017324 0.000020512 0.000019476 28 6 0.000066964 -0.000030014 -0.000071664 29 6 -0.000070667 0.000046255 0.000055243 30 6 -0.000009086 0.000025571 -0.000020034 31 6 -0.000028635 -0.000097412 -0.000074520 32 1 0.000010116 -0.000009624 0.000011695 33 1 -0.000004990 -0.000014591 0.000028309 34 1 -0.000125783 -0.000012409 -0.000034582 35 1 0.000022109 -0.000125288 0.000033665 36 1 -0.000028060 -0.000026453 -0.000001327 37 1 0.000020893 -0.000026275 0.000018846 38 1 -0.000050304 0.000020270 0.000002886 39 1 0.000013656 -0.000005024 -0.000046254 40 1 0.000033554 -0.000019181 0.000006768 41 1 -0.000001466 -0.000021075 0.000001623 42 1 -0.000003230 0.000004486 -0.000011752 43 1 0.000012573 -0.000000913 -0.000001812 44 1 -0.000013184 -0.000061933 0.000049002 45 1 -0.000045740 0.000024178 -0.000057741 46 1 0.000005429 -0.000001759 0.000014375 47 1 0.000037766 0.000048982 -0.000006609 48 1 -0.000004170 0.000013425 -0.000039618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596287 RMS 0.000089750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000569508 RMS 0.000063286 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.66D-06 DEPred=-1.36D-05 R= 5.63D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 4.2426D-01 9.8877D-02 Trust test= 5.63D-01 RLast= 3.30D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00295 0.00532 0.00729 0.00835 Eigenvalues --- 0.01089 0.01107 0.01270 0.01495 0.01624 Eigenvalues --- 0.01647 0.01758 0.01797 0.01898 0.01988 Eigenvalues --- 0.02107 0.02114 0.02157 0.02163 0.02191 Eigenvalues --- 0.02191 0.02207 0.02210 0.02219 0.02219 Eigenvalues --- 0.02222 0.02243 0.02251 0.02255 0.02263 Eigenvalues --- 0.02273 0.02279 0.02381 0.02455 0.02484 Eigenvalues --- 0.02535 0.03016 0.03612 0.04409 0.04715 Eigenvalues --- 0.05141 0.05445 0.05460 0.05613 0.05628 Eigenvalues --- 0.05889 0.06871 0.08008 0.09476 0.12597 Eigenvalues --- 0.15550 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 0.16451 0.17698 Eigenvalues --- 0.18560 0.19149 0.20842 0.21863 0.22038 Eigenvalues --- 0.22371 0.22811 0.23203 0.23513 0.23651 Eigenvalues --- 0.23869 0.24049 0.24532 0.24902 0.24995 Eigenvalues --- 0.24998 0.24999 0.25147 0.25307 0.25977 Eigenvalues --- 0.26948 0.27825 0.28928 0.29391 0.30032 Eigenvalues --- 0.30741 0.32090 0.33142 0.34494 0.34516 Eigenvalues --- 0.34626 0.34693 0.34845 0.34983 0.35204 Eigenvalues --- 0.35395 0.35500 0.35510 0.35557 0.35569 Eigenvalues --- 0.35612 0.35800 0.35894 0.36035 0.36140 Eigenvalues --- 0.38215 0.39723 0.40155 0.41963 0.42598 Eigenvalues --- 0.43192 0.43406 0.43657 0.45840 0.46735 Eigenvalues --- 0.46799 0.46830 0.46979 0.47145 0.47538 Eigenvalues --- 0.47880 0.48218 0.48469 0.50231 0.52039 Eigenvalues --- 0.52695 0.53663 0.54011 0.56064 0.59697 Eigenvalues --- 0.64078 0.64445 1.28113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.98412514D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68646 0.29813 0.00873 0.00083 0.00584 Iteration 1 RMS(Cart)= 0.00296407 RMS(Int)= 0.00001673 Iteration 2 RMS(Cart)= 0.00001753 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27556 0.00003 -0.00011 0.00014 0.00003 3.27559 R2 3.24666 -0.00004 -0.00014 0.00029 0.00015 3.24681 R3 2.55985 -0.00002 -0.00020 0.00045 0.00025 2.56010 R4 2.54153 -0.00001 0.00039 -0.00089 -0.00050 2.54103 R5 2.65425 -0.00007 0.00048 -0.00121 -0.00073 2.65352 R6 1.84098 0.00000 0.00023 -0.00044 -0.00021 1.84077 R7 2.55568 0.00002 -0.00007 0.00012 0.00006 2.55573 R8 2.54006 0.00003 -0.00015 0.00037 0.00022 2.54028 R9 2.73541 0.00016 0.00043 -0.00083 -0.00040 2.73501 R10 2.49451 0.00001 -0.00001 0.00006 0.00005 2.49456 R11 2.56888 0.00003 0.00008 -0.00020 -0.00012 2.56875 R12 2.49726 0.00007 0.00015 -0.00033 -0.00018 2.49708 R13 2.46198 0.00007 0.00009 -0.00009 -0.00001 2.46197 R14 2.60715 0.00004 0.00004 -0.00009 -0.00004 2.60711 R15 2.19172 0.00011 0.00008 -0.00016 -0.00008 2.19164 R16 2.04247 0.00001 -0.00002 0.00006 0.00004 2.04251 R17 2.04186 -0.00002 -0.00004 0.00008 0.00003 2.04189 R18 2.93542 0.00012 0.00008 0.00000 0.00007 2.93550 R19 2.06064 -0.00004 -0.00011 0.00024 0.00014 2.06077 R20 2.06051 -0.00006 -0.00008 0.00013 0.00005 2.06056 R21 2.95453 0.00008 0.00004 0.00006 0.00010 2.95463 R22 2.88394 0.00006 -0.00010 0.00028 0.00018 2.88412 R23 2.90176 0.00000 0.00003 -0.00005 -0.00002 2.90174 R24 2.84672 0.00005 -0.00004 0.00021 0.00016 2.84688 R25 2.06405 -0.00010 -0.00009 0.00009 -0.00001 2.06405 R26 2.06364 0.00001 0.00002 -0.00004 -0.00002 2.06362 R27 2.06440 -0.00006 -0.00003 0.00001 -0.00002 2.06438 R28 2.06402 0.00004 -0.00002 0.00010 0.00008 2.06410 R29 2.58132 0.00000 0.00001 -0.00003 -0.00002 2.58130 R30 2.04045 0.00002 0.00000 0.00001 0.00001 2.04047 R31 2.78669 -0.00001 0.00004 -0.00012 -0.00008 2.78661 R32 2.71285 -0.00011 -0.00010 0.00013 0.00003 2.71289 R33 2.64580 0.00013 0.00010 -0.00011 -0.00002 2.64578 R34 2.64499 0.00019 0.00010 -0.00007 0.00003 2.64501 R35 2.61856 -0.00009 0.00005 -0.00020 -0.00015 2.61842 R36 2.04929 -0.00002 -0.00005 0.00011 0.00005 2.04934 R37 2.64466 0.00020 0.00006 0.00004 0.00010 2.64476 R38 2.04819 0.00001 -0.00003 0.00009 0.00006 2.04824 R39 2.64383 0.00008 0.00007 -0.00010 -0.00003 2.64380 R40 2.61954 -0.00010 0.00003 -0.00016 -0.00013 2.61941 R41 2.04837 0.00003 -0.00003 0.00010 0.00007 2.04844 R42 2.04768 0.00000 -0.00001 0.00004 0.00002 2.04770 R43 2.63378 0.00001 0.00003 -0.00009 -0.00006 2.63372 R44 2.63596 0.00001 0.00000 0.00003 0.00003 2.63600 R45 2.61775 0.00005 -0.00008 0.00022 0.00015 2.61789 R46 2.04395 0.00001 0.00003 -0.00004 -0.00002 2.04393 R47 2.61705 0.00005 -0.00001 0.00005 0.00004 2.61709 R48 2.62755 -0.00004 -0.00002 0.00003 0.00001 2.62757 R49 2.04684 0.00001 0.00000 0.00000 0.00000 2.04684 R50 2.61598 0.00000 0.00005 -0.00014 -0.00009 2.61589 R51 2.04733 -0.00001 -0.00002 0.00005 0.00002 2.04736 A1 1.56315 0.00005 -0.00006 0.00025 0.00019 1.56334 A2 1.86118 -0.00019 -0.00010 -0.00035 -0.00045 1.86074 A3 1.91284 -0.00004 0.00032 -0.00075 -0.00044 1.91240 A4 2.11268 0.00000 -0.00017 0.00057 0.00040 2.11308 A5 2.25567 0.00004 -0.00016 0.00027 0.00011 2.25578 A6 1.78820 0.00009 -0.00048 0.00116 0.00067 1.78887 A7 1.78561 0.00005 -0.00045 0.00105 0.00060 1.78621 A8 1.95781 -0.00007 -0.00013 0.00026 0.00012 1.95794 A9 2.00913 -0.00008 0.00054 -0.00129 -0.00075 2.00838 A10 2.12276 0.00003 -0.00030 0.00066 0.00036 2.12312 A11 2.15127 0.00005 -0.00024 0.00063 0.00039 2.15166 A12 1.92899 -0.00001 0.00007 -0.00016 -0.00009 1.92890 A13 2.14458 -0.00002 0.00005 -0.00009 -0.00004 2.14454 A14 2.20959 0.00003 -0.00012 0.00026 0.00014 2.20973 A15 1.95445 0.00001 0.00016 -0.00016 0.00001 1.95446 A16 1.90040 0.00004 -0.00017 0.00061 0.00044 1.90084 A17 1.85994 0.00000 -0.00005 0.00008 0.00003 1.85997 A18 1.93132 0.00000 0.00046 -0.00100 -0.00054 1.93078 A19 1.91802 -0.00003 -0.00031 0.00046 0.00015 1.91816 A20 1.89760 -0.00003 -0.00012 0.00006 -0.00006 1.89754 A21 1.91339 0.00003 -0.00035 0.00087 0.00052 1.91391 A22 1.92977 -0.00009 0.00003 -0.00032 -0.00029 1.92948 A23 1.86957 0.00001 0.00006 -0.00028 -0.00022 1.86935 A24 1.91465 0.00004 -0.00009 0.00042 0.00033 1.91498 A25 1.90833 -0.00004 0.00028 -0.00059 -0.00031 1.90802 A26 1.92756 0.00004 0.00006 -0.00010 -0.00004 1.92752 A27 1.94469 -0.00008 0.00023 -0.00082 -0.00058 1.94410 A28 1.92731 -0.00013 -0.00027 0.00038 0.00011 1.92742 A29 1.88414 0.00011 0.00014 0.00004 0.00018 1.88433 A30 1.91393 0.00017 0.00005 0.00014 0.00019 1.91412 A31 1.90257 -0.00005 -0.00007 0.00004 -0.00003 1.90254 A32 1.89000 -0.00002 -0.00009 0.00024 0.00015 1.89015 A33 1.92271 -0.00001 0.00033 -0.00084 -0.00051 1.92220 A34 1.92550 -0.00002 -0.00023 0.00050 0.00027 1.92577 A35 1.92890 0.00001 -0.00002 0.00009 0.00008 1.92897 A36 1.89860 0.00001 -0.00009 0.00023 0.00013 1.89874 A37 1.89659 0.00001 0.00013 -0.00030 -0.00016 1.89643 A38 1.89080 0.00000 -0.00014 0.00033 0.00020 1.89100 A39 1.98482 -0.00001 0.00013 -0.00034 -0.00021 1.98461 A40 2.14549 0.00013 -0.00001 0.00050 0.00049 2.14597 A41 2.15275 -0.00011 -0.00011 -0.00013 -0.00025 2.15250 A42 1.92614 -0.00006 0.00010 -0.00036 -0.00026 1.92589 A43 2.10985 0.00001 -0.00015 0.00035 0.00019 2.11005 A44 2.24695 0.00004 0.00008 0.00000 0.00008 2.24703 A45 1.99275 0.00009 -0.00004 0.00018 0.00014 1.99290 A46 2.08194 -0.00006 0.00003 -0.00018 -0.00015 2.08179 A47 2.20845 -0.00002 0.00000 -0.00001 0.00000 2.20845 A48 2.11336 -0.00001 -0.00004 0.00009 0.00005 2.11341 A49 2.09061 -0.00006 0.00000 -0.00009 -0.00009 2.09051 A50 2.07922 0.00006 0.00005 0.00000 0.00004 2.07926 A51 2.10643 -0.00006 -0.00004 -0.00002 -0.00006 2.10637 A52 2.09998 0.00006 0.00011 -0.00012 -0.00001 2.09997 A53 2.07663 0.00000 -0.00007 0.00013 0.00006 2.07669 A54 2.08811 -0.00004 -0.00010 0.00020 0.00010 2.08821 A55 2.09942 -0.00004 -0.00014 0.00020 0.00006 2.09949 A56 2.09561 0.00007 0.00024 -0.00040 -0.00016 2.09545 A57 2.09193 0.00007 -0.00003 0.00027 0.00024 2.09217 A58 2.09317 -0.00019 -0.00021 0.00010 -0.00011 2.09306 A59 2.09808 0.00011 0.00023 -0.00037 -0.00014 2.09794 A60 2.08817 -0.00009 -0.00020 0.00031 0.00011 2.08829 A61 2.09535 0.00008 0.00025 -0.00042 -0.00017 2.09518 A62 2.09966 0.00001 -0.00005 0.00010 0.00005 2.09971 A63 2.10631 0.00001 0.00006 -0.00013 -0.00006 2.10625 A64 2.08507 0.00004 0.00011 -0.00012 -0.00002 2.08505 A65 2.09178 -0.00004 -0.00017 0.00025 0.00008 2.09187 A66 2.09915 0.00000 -0.00003 0.00000 -0.00002 2.09912 A67 2.13973 0.00004 0.00008 -0.00010 -0.00002 2.13970 A68 2.04389 -0.00003 -0.00005 0.00009 0.00004 2.04392 A69 2.09295 0.00002 -0.00003 0.00007 0.00004 2.09300 A70 2.08891 -0.00001 0.00016 -0.00041 -0.00025 2.08865 A71 2.10132 0.00000 -0.00013 0.00034 0.00021 2.10152 A72 2.06890 0.00000 -0.00016 0.00036 0.00019 2.06909 A73 2.07590 0.00003 0.00005 -0.00007 -0.00002 2.07588 A74 2.13838 -0.00003 0.00012 -0.00029 -0.00017 2.13821 A75 2.06190 0.00002 -0.00009 0.00021 0.00013 2.06203 A76 2.10260 -0.00001 0.00021 -0.00048 -0.00026 2.10234 A77 2.11868 -0.00001 -0.00012 0.00026 0.00014 2.11882 A78 2.08173 -0.00001 0.00001 -0.00004 -0.00003 2.08170 A79 2.11830 0.00000 -0.00013 0.00029 0.00016 2.11846 A80 2.08315 0.00001 0.00012 -0.00025 -0.00013 2.08302 A81 2.08391 -0.00001 -0.00003 0.00007 0.00004 2.08394 A82 2.05172 -0.00003 0.00000 -0.00004 -0.00004 2.05169 A83 2.14752 0.00004 0.00003 -0.00004 -0.00001 2.14751 A84 3.14799 -0.00057 -0.00317 -0.01288 -0.01606 3.13194 A85 3.14421 -0.00015 -0.00121 -0.00242 -0.00363 3.14058 D1 0.00259 -0.00012 -0.00163 -0.00003 -0.00165 0.00093 D2 3.12720 -0.00005 -0.00115 0.00143 0.00028 3.12748 D3 0.00569 0.00012 0.00154 0.00030 0.00184 0.00753 D4 -3.11432 0.00004 0.00044 0.00057 0.00101 -3.11331 D5 1.25976 0.00006 0.00252 -0.00309 -0.00057 1.25919 D6 -0.85335 0.00004 0.00283 -0.00397 -0.00113 -0.85448 D7 -2.95455 0.00004 0.00270 -0.00348 -0.00078 -2.95533 D8 0.00509 0.00002 0.00029 -0.00039 -0.00009 0.00500 D9 3.08476 0.00003 0.00011 0.00090 0.00101 3.08576 D10 -0.00620 -0.00001 -0.00022 0.00030 0.00008 -0.00612 D11 -3.14042 0.00001 0.00057 -0.00128 -0.00071 -3.14113 D12 -3.07928 -0.00002 -0.00001 -0.00113 -0.00115 -3.08043 D13 0.06969 -0.00001 0.00077 -0.00271 -0.00194 0.06774 D14 -1.58577 0.00004 0.00118 -0.00101 0.00017 -1.58561 D15 2.55601 0.00000 0.00061 -0.00007 0.00054 2.55655 D16 0.51201 0.00001 0.00086 -0.00049 0.00037 0.51238 D17 1.48047 0.00005 0.00097 0.00051 0.00149 1.48196 D18 -0.66094 0.00001 0.00040 0.00146 0.00186 -0.65907 D19 -2.70493 0.00002 0.00066 0.00104 0.00169 -2.70324 D20 -0.00253 -0.00002 -0.00029 0.00037 0.00008 -0.00244 D21 3.13188 0.00000 0.00005 -0.00015 -0.00011 3.13177 D22 -0.00101 0.00001 0.00017 -0.00021 -0.00004 -0.00106 D23 -3.13529 0.00000 -0.00018 0.00033 0.00015 -3.13513 D24 0.00428 0.00000 0.00003 -0.00006 -0.00002 0.00425 D25 3.13816 -0.00002 -0.00078 0.00159 0.00081 3.13896 D26 -0.01012 0.00008 0.00124 -0.00026 0.00098 -0.00914 D27 -3.13466 0.00001 0.00076 -0.00173 -0.00096 -3.13562 D28 0.01485 0.00002 -0.00001 0.00051 0.00049 0.01534 D29 -3.13603 -0.00001 -0.00036 0.00019 -0.00018 -3.13621 D30 0.95225 0.00000 -0.00082 -0.00084 -0.00166 0.95059 D31 3.07446 -0.00007 -0.00105 -0.00042 -0.00147 3.07298 D32 -1.09246 -0.00001 -0.00085 -0.00066 -0.00151 -1.09398 D33 3.07600 0.00006 -0.00060 -0.00088 -0.00148 3.07453 D34 -1.08497 -0.00001 -0.00084 -0.00046 -0.00129 -1.08627 D35 1.03129 0.00004 -0.00063 -0.00070 -0.00133 1.02996 D36 -1.11132 0.00001 -0.00066 -0.00114 -0.00180 -1.11312 D37 1.01089 -0.00006 -0.00089 -0.00072 -0.00162 1.00927 D38 3.12715 -0.00001 -0.00069 -0.00096 -0.00166 3.12550 D39 -1.04249 -0.00004 -0.00110 0.00202 0.00092 -1.04157 D40 1.08901 0.00003 -0.00107 0.00191 0.00084 1.08985 D41 -3.13104 0.00001 -0.00125 0.00244 0.00119 -3.12985 D42 3.12834 -0.00004 -0.00063 0.00088 0.00024 3.12858 D43 -1.02334 0.00003 -0.00060 0.00076 0.00016 -1.02318 D44 1.03979 0.00000 -0.00078 0.00129 0.00051 1.04030 D45 1.02369 -0.00005 -0.00097 0.00141 0.00044 1.02413 D46 -3.12799 0.00002 -0.00093 0.00130 0.00036 -3.12763 D47 -1.06486 -0.00001 -0.00111 0.00183 0.00071 -1.06415 D48 -0.02964 -0.00002 -0.00018 0.00225 0.00207 -0.02757 D49 -3.13887 -0.00002 -0.00040 0.00274 0.00234 -3.13653 D50 2.04251 0.00001 -0.00041 0.00280 0.00240 2.04491 D51 -1.06672 0.00001 -0.00063 0.00330 0.00267 -1.06405 D52 -2.13225 0.00006 -0.00029 0.00287 0.00258 -2.12967 D53 1.04171 0.00006 -0.00052 0.00337 0.00285 1.04456 D54 1.00617 -0.00005 0.00056 -0.00121 -0.00065 1.00553 D55 3.10260 -0.00005 0.00051 -0.00115 -0.00064 3.10196 D56 -1.08992 -0.00005 0.00019 -0.00035 -0.00016 -1.09008 D57 -1.13304 0.00005 0.00071 -0.00123 -0.00052 -1.13356 D58 0.96339 0.00005 0.00066 -0.00118 -0.00051 0.96287 D59 3.05406 0.00005 0.00034 -0.00038 -0.00004 3.05402 D60 3.08377 0.00001 0.00084 -0.00163 -0.00080 3.08298 D61 -1.10299 0.00001 0.00079 -0.00157 -0.00078 -1.10377 D62 0.98768 0.00000 0.00047 -0.00078 -0.00031 0.98737 D63 2.37641 0.00001 0.00182 -0.00631 -0.00449 2.37191 D64 -0.78379 0.00008 0.00234 -0.00472 -0.00237 -0.78617 D65 -1.75729 -0.00007 0.00197 -0.00699 -0.00502 -1.76231 D66 1.36570 0.00001 0.00249 -0.00540 -0.00291 1.36280 D67 0.31686 -0.00004 0.00186 -0.00672 -0.00487 0.31200 D68 -2.84333 0.00003 0.00238 -0.00513 -0.00275 -2.84608 D69 -0.01262 -0.00011 -0.00121 -0.00051 -0.00172 -0.01433 D70 3.13905 -0.00008 -0.00083 -0.00016 -0.00099 3.13806 D71 3.10523 -0.00002 0.00000 -0.00080 -0.00080 3.10443 D72 -0.02629 0.00001 0.00038 -0.00045 -0.00007 -0.02636 D73 2.82855 0.00003 0.00026 0.00084 0.00111 2.82966 D74 -0.31094 0.00003 0.00030 0.00079 0.00110 -0.30985 D75 -0.32358 -0.00001 -0.00013 0.00048 0.00035 -0.32323 D76 2.82011 0.00000 -0.00009 0.00043 0.00034 2.82045 D77 3.13245 0.00000 0.00016 -0.00034 -0.00017 3.13228 D78 -0.02802 0.00001 0.00037 -0.00070 -0.00033 -0.02835 D79 -0.01123 0.00000 0.00013 -0.00029 -0.00016 -0.01139 D80 3.11149 0.00001 0.00034 -0.00065 -0.00031 3.11117 D81 -3.13603 0.00000 -0.00016 0.00029 0.00013 -3.13590 D82 -0.00093 0.00000 -0.00023 0.00050 0.00027 -0.00066 D83 0.00762 0.00000 -0.00012 0.00024 0.00012 0.00774 D84 -3.14046 0.00000 -0.00019 0.00045 0.00025 -3.14021 D85 0.00723 0.00000 -0.00002 0.00003 0.00001 0.00724 D86 3.13898 0.00001 0.00004 0.00002 0.00006 3.13904 D87 -3.11573 -0.00001 -0.00023 0.00039 0.00016 -3.11557 D88 0.01601 0.00000 -0.00017 0.00038 0.00021 0.01622 D89 3.13786 0.00001 -0.00011 0.00049 0.00037 3.13823 D90 0.00045 0.00000 -0.00009 0.00028 0.00018 0.00063 D91 0.00610 0.00000 -0.00017 0.00049 0.00032 0.00642 D92 -3.13131 0.00000 -0.00015 0.00028 0.00013 -3.13118 D93 -3.14141 -0.00001 0.00012 -0.00053 -0.00041 3.14136 D94 0.00323 -0.00001 0.00018 -0.00056 -0.00038 0.00285 D95 -0.00400 0.00000 0.00010 -0.00033 -0.00023 -0.00423 D96 3.14064 0.00000 0.00015 -0.00035 -0.00019 3.14044 D97 -0.00010 0.00000 0.00001 0.00007 0.00007 -0.00002 D98 -3.13517 0.00000 0.00008 -0.00014 -0.00006 -3.13523 D99 3.13845 0.00000 -0.00005 0.00009 0.00004 3.13849 D100 0.00337 0.00000 0.00003 -0.00012 -0.00009 0.00327 D101 -3.10954 0.00000 -0.00001 0.00005 0.00004 -3.10950 D102 0.02703 0.00001 0.00029 -0.00052 -0.00023 0.02679 D103 0.00143 0.00001 0.00021 -0.00042 -0.00022 0.00121 D104 3.13799 0.00001 0.00050 -0.00099 -0.00049 3.13750 D105 -0.02326 0.00004 0.00018 0.00060 0.00077 -0.02248 D106 3.10876 -0.00001 0.00010 -0.00040 -0.00030 3.10846 D107 -3.13345 0.00004 -0.00004 0.00108 0.00104 -3.13241 D108 -0.00143 -0.00001 -0.00012 0.00008 -0.00004 -0.00147 D109 3.13933 0.00000 -0.00012 0.00021 0.00009 3.13942 D110 -0.00043 0.00000 -0.00019 0.00054 0.00035 -0.00008 D111 0.00280 -0.00001 -0.00041 0.00078 0.00037 0.00317 D112 -3.13696 0.00000 -0.00049 0.00112 0.00063 -3.13633 D113 -3.14040 0.00000 0.00000 0.00004 0.00005 -3.14036 D114 0.00058 0.00000 0.00002 -0.00002 0.00001 0.00058 D115 -0.00065 -0.00001 0.00008 -0.00029 -0.00022 -0.00087 D116 3.14033 -0.00001 0.00010 -0.00036 -0.00026 3.14008 D117 0.00067 0.00000 0.00001 -0.00005 -0.00004 0.00063 D118 3.14130 -0.00001 -0.00007 -0.00007 -0.00013 3.14116 D119 -3.14031 0.00000 -0.00001 0.00001 0.00000 -3.14031 D120 0.00032 -0.00001 -0.00009 0.00000 -0.00009 0.00023 D121 3.13257 -0.00004 -0.00007 -0.00082 -0.00089 3.13168 D122 0.00038 0.00001 0.00001 0.00016 0.00017 0.00055 D123 -0.00808 -0.00003 0.00001 -0.00081 -0.00080 -0.00888 D124 -3.14027 0.00002 0.00009 0.00017 0.00026 -3.14001 Item Value Threshold Converged? Maximum Force 0.000570 0.000002 NO RMS Force 0.000063 0.000001 NO Maximum Displacement 0.021415 0.000006 NO RMS Displacement 0.002963 0.000004 NO Predicted change in Energy=-5.957775D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993199 7.922979 6.675140 2 9 0 -2.006668 10.816257 2.838011 3 9 0 2.407329 9.469200 -0.003678 4 8 0 1.073286 8.394230 4.468737 5 7 0 1.117603 11.168687 5.084845 6 7 0 2.150134 10.906886 5.918166 7 7 0 2.703162 12.546122 4.462774 8 7 0 -0.510602 7.358164 6.486191 9 7 0 3.784290 4.286599 11.988900 10 6 0 3.072081 11.757241 5.506485 11 6 0 1.467747 12.141545 4.225790 12 6 0 -0.104826 10.396165 5.144552 13 6 0 -0.064492 9.169390 4.192477 14 6 0 -1.364488 8.319420 4.371818 15 6 0 -1.372955 7.104190 3.433194 16 6 0 -1.498537 7.858249 5.799722 17 6 0 -2.209466 7.231860 8.038999 18 6 0 -0.890568 7.005663 7.764754 19 6 0 2.998445 4.745211 11.269750 20 6 0 0.110200 6.428566 8.681214 21 6 0 -0.107642 6.399289 10.063941 22 6 0 0.833573 5.845058 10.916492 23 6 0 2.018097 5.316874 10.390511 24 6 0 2.251504 5.348718 9.011446 25 6 0 1.300949 5.901772 8.167682 26 6 0 0.061234 9.653219 2.750460 27 6 0 1.185624 9.325508 1.994971 28 6 0 1.310031 9.800252 0.699487 29 6 0 0.350103 10.602412 0.105323 30 6 0 -0.777184 10.935812 0.847897 31 6 0 -0.900098 10.460421 2.142152 32 1 0 4.042116 11.814957 5.979703 33 1 0 0.800993 12.519214 3.463992 34 1 0 0.908080 7.950689 5.320110 35 1 0 -2.219199 8.957191 4.135771 36 1 0 -2.758148 7.016670 8.943731 37 1 0 -1.010632 6.827443 10.485081 38 1 0 0.659413 5.827903 11.986155 39 1 0 3.170317 4.939853 8.606921 40 1 0 1.475678 5.922824 7.098474 41 1 0 1.958854 8.704925 2.427238 42 1 0 0.482124 10.956315 -0.909820 43 1 0 -1.560286 11.560352 0.434994 44 1 0 -0.945690 11.045622 4.898843 45 1 0 -0.211069 10.061529 6.176883 46 1 0 -0.492418 6.483942 3.613350 47 1 0 -2.268347 6.501223 3.600785 48 1 0 -1.365818 7.426392 2.389546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905900 0.000000 3 F 8.727148 5.419698 0.000000 4 O 4.650440 4.244008 4.789335 0.000000 5 N 5.473788 3.864394 5.517673 2.842387 0.000000 6 N 5.994213 5.174415 6.099288 3.094170 1.352436 7 N 7.662672 5.273973 5.431773 4.460352 2.190501 8 N 2.553039 5.244601 7.422210 2.766271 4.374347 9 N 9.348458 12.645568 13.136868 8.987492 10.106450 10 C 7.270141 5.813768 6.003243 4.047461 2.084265 11 C 6.610269 3.969115 5.090446 3.775844 1.344258 12 C 4.099030 3.018876 5.802970 2.419177 1.447304 13 C 4.036642 2.884232 4.879294 1.404184 2.488144 14 C 2.848711 2.999859 5.890124 2.440846 3.845452 15 C 3.715619 3.812516 5.629912 2.953074 5.044895 16 C 1.733367 4.216603 7.178468 2.945007 4.279514 17 C 1.718137 6.319755 9.539661 4.987417 5.940961 18 C 2.539643 6.327646 8.791682 4.080265 5.342793 19 C 8.191975 11.532692 12.237470 7.954580 9.113268 20 C 3.986062 7.607627 9.484176 4.747244 6.034690 21 C 4.704471 8.679284 10.821570 6.056458 7.002841 22 C 6.078735 9.901599 11.612977 6.937527 7.901254 23 C 6.760833 10.172621 11.199664 6.740193 7.950139 24 C 6.292222 9.281019 9.913380 5.594599 7.111678 25 C 4.975205 7.968556 8.984529 4.466136 6.105563 26 C 5.265587 2.374141 3.622610 2.358342 2.976896 27 C 6.429124 3.622676 2.346872 2.645642 3.598508 28 C 7.599367 4.075052 1.344655 4.029913 4.597936 29 C 7.843438 3.614925 2.351219 4.943526 5.070046 30 C 6.924207 2.342323 3.607943 4.795244 4.647169 31 C 5.600684 1.354746 4.065240 3.684615 3.637609 32 H 8.070117 6.888790 6.631436 4.774761 3.125894 33 H 6.769988 3.342885 4.889543 4.254310 2.133384 34 H 4.129994 4.782056 5.735534 0.974093 3.233383 35 H 2.849047 2.277164 6.229121 3.356821 4.114086 36 H 2.454211 7.230588 10.618530 6.050051 6.866709 37 H 4.432429 8.682189 11.343518 6.556976 7.248333 38 H 6.777743 10.755473 12.651891 7.954174 8.738535 39 H 7.114756 9.726953 9.759075 5.784014 7.444261 40 H 4.914336 7.363693 7.992830 3.631155 5.630453 41 H 6.571068 4.511300 2.587392 2.246883 3.720310 42 H 8.877534 4.501104 2.595961 5.986871 6.031993 43 H 7.363637 2.554883 4.506364 5.764644 5.380112 44 H 4.135024 2.329230 6.145124 3.360228 2.075312 45 H 3.544278 3.865470 6.738412 2.710574 2.045413 46 H 4.207052 4.654359 5.513909 2.613870 5.167620 47 H 3.463879 4.389741 6.607798 3.937427 5.954185 48 H 4.610995 3.478936 4.912965 3.347980 5.238014 6 7 8 9 10 6 N 0.000000 7 N 2.260774 0.000000 8 N 4.471644 6.429417 0.000000 9 N 9.129758 11.226358 7.626297 0.000000 10 C 1.320064 1.359326 5.757371 9.916623 0.000000 11 C 2.203218 1.321399 5.648364 11.284167 2.088483 12 C 2.438065 3.601657 3.345758 9.964794 3.475092 13 C 3.301736 4.374390 2.956464 9.971909 4.273369 14 C 4.630198 5.866775 2.474612 10.039596 5.726187 15 C 5.748716 6.876728 3.182600 10.379600 6.760752 16 C 4.756155 6.435671 1.302820 8.886555 6.014871 17 C 6.083573 8.072464 2.305060 7.758956 7.401853 18 C 5.279706 7.383404 1.379621 6.862290 6.586339 19 C 8.205201 10.357428 6.482544 1.159764 9.076850 20 C 5.643679 7.870399 2.463265 5.387740 6.873603 21 C 6.527131 8.778225 3.725871 4.828671 7.719371 22 C 7.234550 9.489473 4.870715 3.505079 8.320637 23 C 7.160136 9.373869 5.079853 2.595332 8.151253 24 C 6.361753 8.526256 4.247825 3.513227 7.350324 25 C 5.552712 7.735628 2.868834 4.835025 6.671236 26 C 3.996191 4.275592 4.421534 11.314173 4.592143 27 C 4.338490 4.331897 5.188322 11.490095 4.669345 28 C 5.400465 4.862402 6.539453 12.805201 5.481046 29 C 6.092779 5.319989 7.209815 13.888936 6.157544 30 C 5.854712 5.270032 6.682888 13.752855 6.098691 31 C 4.874579 4.766437 5.352232 12.530683 5.364577 32 H 2.099518 2.151389 6.391149 9.636031 1.080849 33 H 3.231524 2.148612 6.122941 12.220886 3.148050 34 H 3.261820 5.007529 1.929634 8.134549 4.382633 35 H 5.105812 6.100573 3.316726 10.932884 6.141399 36 H 6.955506 8.971049 3.347773 7.715558 8.263125 37 H 6.891227 9.097458 4.064827 5.631042 8.109122 38 H 8.052255 10.291386 5.827541 3.484319 9.108465 39 H 6.623871 8.674532 4.888239 3.498783 7.489935 40 H 5.166130 7.233375 2.525945 5.650060 6.254866 41 H 4.131803 4.410465 4.938328 10.690145 4.476346 42 H 7.028946 6.027044 8.284514 14.891822 6.965510 43 H 6.652774 5.947415 7.441586 14.661675 6.871508 44 H 3.262267 3.969354 4.038109 10.877775 4.125301 45 H 2.521278 4.195725 2.737440 9.115495 3.755522 46 H 5.644261 6.905308 3.002966 9.657555 6.640579 47 H 6.656057 7.873991 3.485625 10.578253 7.731597 48 H 6.076751 6.860503 4.185516 11.337085 6.940209 11 12 13 14 15 11 C 0.000000 12 C 2.522591 0.000000 13 C 3.344035 1.553399 0.000000 14 C 4.759361 2.548869 1.563521 0.000000 15 C 5.837186 3.920969 2.560007 1.535537 0.000000 16 C 5.442676 2.968618 2.521668 1.506505 2.486933 17 C 7.222705 4.777044 4.811513 3.917268 4.682893 18 C 6.668073 4.356415 4.257379 3.669137 4.359452 19 C 10.327932 8.892785 8.890598 8.910197 9.278229 20 C 7.371015 5.319403 5.262261 4.931625 5.495264 21 C 8.339027 6.338407 6.492257 6.137330 6.787099 22 C 9.209421 7.410025 7.554475 7.333942 7.902780 23 C 9.213187 7.604347 7.589116 7.528734 7.943425 24 C 8.346214 6.780994 6.571441 6.589887 6.880064 25 C 7.382487 5.595988 5.323910 5.230503 5.568748 26 C 3.216619 2.512214 1.526208 2.537815 3.003427 27 C 3.603639 3.568113 2.533022 3.628317 3.680906 28 C 4.235723 4.702717 3.806348 4.778277 4.684049 29 C 4.538315 5.063924 4.350893 5.133698 5.126520 30 C 4.231272 4.382297 3.848947 4.428143 4.660475 31 C 3.574131 3.106605 2.562973 3.125853 3.626937 32 H 3.132132 4.461791 5.201676 6.635920 7.615709 33 H 1.080523 2.855193 3.535686 4.811624 5.835194 34 H 4.367384 2.652763 1.924236 2.489937 3.078983 35 H 4.872554 2.749338 2.165873 1.092246 2.154845 36 H 8.147484 5.735404 5.870638 4.953971 5.682644 37 H 8.576758 6.486718 6.780617 6.302634 7.066611 38 H 10.036869 8.261998 8.510640 8.263290 8.883275 39 H 8.599850 7.244715 6.916667 7.065552 7.217557 40 H 6.850174 5.130944 4.621378 4.609216 4.790054 41 H 3.909774 3.808263 2.725019 3.869704 3.830828 42 H 5.361969 6.108494 5.433721 6.185377 6.094419 43 H 4.886400 5.064942 4.698168 5.102995 5.374167 44 H 2.734725 1.090513 2.189910 2.808082 4.226768 45 H 3.309328 1.090401 2.180656 2.761082 4.198055 46 H 6.018787 4.219039 2.780313 2.169046 1.092021 47 H 6.794282 4.715359 3.510868 2.171934 1.092421 48 H 5.799444 4.242606 2.825252 2.174144 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431490 0.000000 18 C 2.226629 1.365967 0.000000 19 C 7.735312 6.613888 5.702549 0.000000 20 C 3.596529 2.537435 1.474611 4.228021 0.000000 21 C 4.716642 3.035001 2.503382 3.719909 1.400088 22 C 5.972689 4.411721 3.775331 2.453798 2.420789 23 C 6.316696 5.202795 4.266960 1.435598 2.792423 24 C 5.538567 4.938839 3.764615 2.453993 2.420807 25 C 4.155978 3.756156 2.486699 3.720477 1.399681 26 C 3.866886 6.244013 5.749663 10.261289 6.750898 27 C 4.881977 7.241566 6.556116 10.501760 7.365776 28 C 6.137738 8.535334 7.910143 11.837848 8.747333 29 C 6.585900 8.991953 8.552353 12.882738 9.540673 30 C 5.874718 8.214781 7.956245 12.696217 9.080945 31 C 4.528493 6.849150 6.599174 11.453179 7.748283 32 H 6.810783 8.020459 7.116677 8.891296 7.195230 33 H 5.698076 7.612467 7.194246 11.233600 8.049385 34 H 2.455683 4.198590 3.178756 7.074102 3.774982 35 H 2.120322 4.267558 4.329346 9.790723 5.699219 36 H 3.489938 1.079768 2.208610 6.611222 2.939762 37 H 4.822157 2.753921 2.728802 4.585204 2.160858 38 H 6.859373 5.077559 4.648633 2.675169 3.403684 39 H 6.180258 5.875193 4.633315 2.675459 3.403836 40 H 3.778701 4.022244 2.686185 4.594032 2.150667 41 H 4.903474 7.143995 6.284566 9.744234 6.907355 42 H 7.651077 10.059700 9.630169 13.901496 10.612575 43 H 6.518412 8.773720 8.655582 13.587498 9.855247 44 H 3.358060 5.099263 4.953559 9.789782 6.061224 45 H 2.579586 3.932950 3.510181 8.031283 4.424173 46 H 2.771501 4.805621 4.202959 8.592425 5.103866 47 H 2.696193 4.498337 4.414903 9.467613 5.610127 48 H 3.439973 5.715408 5.412553 10.251514 6.539064 21 22 23 24 25 21 C 0.000000 22 C 1.385606 0.000000 23 C 2.407704 1.399547 0.000000 24 C 2.788730 2.426125 1.399041 0.000000 25 C 2.414010 2.788837 2.407774 1.386132 0.000000 26 C 8.006471 9.043378 9.000199 7.907335 6.704964 27 C 8.680068 9.582851 9.340624 8.135225 7.059578 28 C 10.063267 10.966211 10.701308 9.475821 8.424499 29 C 10.818958 11.821487 11.683502 10.513594 9.380926 30 C 10.293871 11.396795 11.421364 10.345632 9.123566 31 C 8.937311 10.064604 10.149255 9.124106 7.869746 32 H 7.951789 8.384887 8.110300 7.362745 6.875101 33 H 9.046459 10.004258 10.066366 9.181189 8.134199 34 H 5.093374 5.979860 5.820488 4.711794 3.530025 35 H 6.792992 8.061202 8.386201 7.535282 6.163063 36 H 2.942993 4.262033 5.272096 5.280460 4.280363 37 H 1.084466 2.133609 3.385848 3.872952 3.401560 38 H 2.147036 1.083884 2.157140 3.407824 3.872694 39 H 3.872708 3.407915 2.156605 1.083987 2.147733 40 H 3.395278 3.872416 3.391003 2.142653 1.083595 41 H 8.240485 9.028430 8.654255 7.396051 6.422088 42 H 11.896963 12.888371 12.722420 11.532881 10.422088 43 H 11.021042 12.176082 12.284062 11.254762 10.000033 44 H 6.997783 8.150076 8.471187 7.719473 6.495528 45 H 5.341528 6.429137 6.725742 6.025745 4.853149 46 H 6.462610 7.449987 7.320836 6.160947 4.929201 47 H 6.815528 7.973207 8.116444 7.143708 5.827158 48 H 7.844378 8.946885 8.939596 7.826321 6.543926 26 27 28 29 30 26 C 0.000000 27 C 1.393704 0.000000 28 C 2.405744 1.385329 0.000000 29 C 2.825095 2.428857 1.384903 0.000000 30 C 2.442895 2.785942 2.380754 1.390449 0.000000 31 C 1.394910 2.379060 2.720621 2.394125 1.384269 32 H 5.563141 5.498636 6.277261 7.043406 7.094644 33 H 3.044716 3.536343 3.910802 3.893340 3.441186 34 H 3.196695 3.608838 4.993257 5.876817 5.634871 35 H 2.757520 4.038750 4.997426 5.054955 4.099324 36 H 7.297733 8.316811 9.605518 10.031761 9.210126 37 H 8.304112 9.118435 10.487179 11.128404 10.478956 38 H 10.014436 10.598769 11.982977 12.808036 12.337558 39 H 8.135131 8.178684 9.466343 10.596950 10.570560 40 H 5.900994 6.140696 7.483912 8.489384 8.323170 41 H 2.145855 1.081602 2.146121 3.402914 3.867438 42 H 3.908050 3.404739 2.147505 1.083139 2.162370 43 H 3.409966 3.868860 3.377371 2.162387 1.083415 44 H 2.751042 3.991712 4.926847 4.985314 4.055936 45 H 3.461392 4.469996 5.690684 6.121381 5.429820 46 H 3.330980 3.675524 4.768368 5.475207 5.248616 47 H 4.010622 4.741851 5.666209 5.991184 5.428402 48 H 2.669362 3.205025 3.956220 4.271904 3.878041 31 32 33 34 35 31 C 0.000000 32 H 6.402112 0.000000 33 H 2.979866 4.162890 0.000000 34 H 4.434826 5.018945 4.932349 0.000000 35 H 2.823871 7.125376 4.718141 3.492217 0.000000 36 H 7.846863 8.834739 8.542424 5.238725 5.212732 37 H 9.100287 8.408566 9.218131 5.623172 6.805160 38 H 10.990755 9.130441 10.836095 7.000300 8.927899 39 H 9.425401 7.411434 9.460979 4.998597 8.073232 40 H 7.127358 6.523457 7.561549 2.756263 5.624688 41 H 3.366993 5.160648 4.118775 3.168866 4.520935 42 H 3.386883 7.802329 4.655595 6.930170 6.062312 43 H 2.135436 7.886414 3.958521 6.556437 4.572347 44 H 2.818490 5.161234 2.698365 3.632153 2.562352 45 H 4.112533 4.604669 3.797929 2.538149 3.068923 46 H 4.259462 7.387919 6.174118 2.650617 3.061316 47 H 4.435648 8.585859 6.756907 3.891879 2.514042 48 H 3.079518 7.835463 5.637938 3.746158 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.337815 0.000000 38 H 4.727498 2.457916 0.000000 39 H 6.290731 4.956895 4.302614 0.000000 40 H 4.746235 4.297578 4.956281 2.472538 0.000000 41 H 8.219793 8.790428 10.066712 7.337022 5.458388 42 H 11.095613 12.211456 13.879416 11.575515 9.510833 43 H 9.720007 11.122356 13.085005 11.532129 9.241254 44 H 5.989873 7.000236 8.946001 8.244499 6.078195 45 H 4.838825 5.446025 7.240785 6.600789 4.563258 46 H 5.816381 6.899799 8.477084 6.382443 4.041577 47 H 5.390052 7.005841 8.907276 7.555021 5.156171 48 H 6.712957 8.125428 9.937385 8.087963 5.701651 41 42 43 44 45 41 H 0.000000 42 H 4.287824 0.000000 43 H 4.950439 2.518893 0.000000 44 H 4.474826 5.982240 4.535265 0.000000 45 H 4.539689 7.176525 6.085733 1.772425 0.000000 46 H 3.514023 6.435131 6.083768 4.760974 4.410213 47 H 4.909455 6.910752 6.009857 4.907744 4.852263 48 H 3.562233 5.173109 4.576868 4.424014 4.756186 46 47 48 46 H 0.000000 47 H 1.776058 0.000000 48 H 1.774468 1.771326 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320311 0.0729527 0.0655249 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4264885941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.3840324685 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.005504 0.000153 0.001265 Rot= 1.000000 0.000023 -0.000048 0.000128 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3051 2949. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3669 3557. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99737446 A.U. after 8 cycles NFock= 8 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 0.000009091 0.000038939 0.000083242 2 9 0.000071865 -0.000066222 -0.000052266 3 9 0.000158362 -0.000053668 -0.000066327 4 8 0.000220533 -0.000012178 0.000108536 5 7 0.000416755 0.000237592 -0.000031076 6 7 -0.000025785 -0.000184900 0.000103720 7 7 0.000157016 0.000180858 -0.000138425 8 7 0.000251303 0.000050734 -0.000044849 9 7 0.000353982 -0.000219815 -0.000163337 10 6 -0.000256794 -0.000035347 -0.000012122 11 6 -0.000065304 -0.000070704 -0.000022433 12 6 -0.000211556 0.000013205 0.000074994 13 6 -0.000045169 0.000036133 -0.000047520 14 6 -0.000198090 -0.000045128 -0.000062185 15 6 0.000027259 -0.000002617 -0.000043778 16 6 -0.000112915 0.000042753 0.000029922 17 6 -0.000021451 -0.000014956 -0.000046912 18 6 -0.000057354 0.000048583 -0.000050532 19 6 -0.000666758 0.000402752 0.000418262 20 6 -0.000046794 0.000011265 -0.000032735 21 6 -0.000061850 0.000052280 0.000132738 22 6 -0.000043653 -0.000009885 0.000263933 23 6 0.000269851 -0.000150002 -0.000387973 24 6 0.000099899 -0.000040025 -0.000104286 25 6 0.000119069 -0.000031924 -0.000082450 26 6 -0.000035788 0.000063572 0.000051869 27 6 -0.000007254 0.000022783 -0.000024528 28 6 -0.000113415 0.000029684 0.000081492 29 6 -0.000063884 0.000020243 0.000035019 30 6 -0.000023004 0.000031981 -0.000040729 31 6 -0.000042473 -0.000045712 0.000001094 32 1 -0.000017643 -0.000020599 -0.000003135 33 1 0.000000848 0.000012585 0.000054601 34 1 -0.000068225 -0.000128351 0.000039269 35 1 0.000005420 -0.000078192 0.000036960 36 1 -0.000028304 0.000003359 -0.000004557 37 1 0.000040341 -0.000046740 0.000021913 38 1 -0.000053515 0.000018278 -0.000014779 39 1 -0.000015358 0.000001279 -0.000056231 40 1 0.000021458 -0.000020402 0.000015264 41 1 0.000009922 -0.000036029 -0.000030060 42 1 -0.000022135 0.000014327 -0.000013883 43 1 0.000029758 -0.000000946 -0.000013187 44 1 0.000081514 -0.000062011 0.000104974 45 1 -0.000039416 0.000012124 -0.000060841 46 1 -0.000010009 -0.000039131 0.000000298 47 1 0.000032504 0.000056631 -0.000003447 48 1 -0.000022851 0.000013545 -0.000003515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666758 RMS 0.000124755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000833602 RMS 0.000081194 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.96D-06 DEPred=-5.96D-06 R=-3.29D-01 Trust test=-3.29D-01 RLast= 2.18D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00295 0.00460 0.00691 0.00873 Eigenvalues --- 0.01086 0.01107 0.01232 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 0.02207 0.02212 0.02218 0.02221 Eigenvalues --- 0.02239 0.02243 0.02252 0.02258 0.02273 Eigenvalues --- 0.02278 0.02352 0.02414 0.02460 0.02523 Eigenvalues --- 0.02591 0.03018 0.04363 0.04486 0.05055 Eigenvalues --- 0.05409 0.05420 0.05562 0.05614 0.05883 Eigenvalues --- 0.06820 0.07685 0.08263 0.09461 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 0.16380 0.17916 Eigenvalues --- 0.18602 0.19323 0.20842 0.21837 0.22060 Eigenvalues --- 0.22299 0.22773 0.23201 0.23441 0.23640 Eigenvalues --- 0.23915 0.24153 0.24511 0.24868 0.24995 Eigenvalues --- 0.24998 0.25043 0.25159 0.25786 0.26085 Eigenvalues --- 0.26782 0.27952 0.28939 0.29401 0.30309 Eigenvalues --- 0.30778 0.32467 0.33058 0.34450 0.34511 Eigenvalues --- 0.34627 0.34646 0.34831 0.34984 0.35219 Eigenvalues --- 0.35377 0.35487 0.35507 0.35558 0.35567 Eigenvalues --- 0.35613 0.35807 0.35895 0.36041 0.36174 Eigenvalues --- 0.37306 0.39727 0.40252 0.41950 0.42596 Eigenvalues --- 0.42967 0.43442 0.43515 0.45853 0.46740 Eigenvalues --- 0.46808 0.46860 0.47016 0.47139 0.47531 Eigenvalues --- 0.47893 0.48211 0.48547 0.50286 0.52154 Eigenvalues --- 0.52210 0.53675 0.54028 0.55827 0.59646 Eigenvalues --- 0.63532 0.64553 1.28239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.20354068D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.35010 0.44782 0.16720 0.02421 0.01067 Iteration 1 RMS(Cart)= 0.00297530 RMS(Int)= 0.00000790 Iteration 2 RMS(Cart)= 0.00000834 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27559 0.00001 -0.00010 -0.00005 -0.00015 3.27544 R2 3.24681 -0.00007 -0.00021 0.00006 -0.00015 3.24666 R3 2.56010 -0.00010 -0.00032 0.00014 -0.00018 2.55992 R4 2.54103 0.00018 0.00063 -0.00028 0.00035 2.54138 R5 2.65352 0.00023 0.00083 -0.00046 0.00038 2.65390 R6 1.84077 0.00010 0.00031 -0.00007 0.00025 1.84102 R7 2.55573 -0.00011 -0.00006 0.00000 -0.00006 2.55567 R8 2.54028 0.00000 -0.00028 0.00014 -0.00014 2.54014 R9 2.73501 0.00024 0.00061 -0.00013 0.00048 2.73549 R10 2.49456 -0.00002 -0.00004 0.00005 0.00001 2.49457 R11 2.56875 0.00010 0.00014 -0.00006 0.00008 2.56884 R12 2.49708 0.00003 0.00027 -0.00008 0.00020 2.49728 R13 2.46197 0.00008 0.00008 0.00007 0.00015 2.46212 R14 2.60711 0.00001 0.00008 -0.00002 0.00005 2.60716 R15 2.19164 0.00023 0.00012 -0.00002 0.00010 2.19174 R16 2.04251 -0.00002 -0.00003 0.00003 0.00000 2.04250 R17 2.04189 -0.00003 -0.00006 0.00000 -0.00006 2.04183 R18 2.93550 0.00011 0.00003 0.00018 0.00021 2.93571 R19 2.06077 -0.00012 -0.00017 0.00001 -0.00016 2.06061 R20 2.06056 -0.00006 -0.00011 -0.00001 -0.00012 2.06044 R21 2.95463 0.00005 0.00003 0.00015 0.00018 2.95480 R22 2.88412 0.00006 -0.00019 0.00021 0.00002 2.88414 R23 2.90174 0.00001 0.00003 0.00000 0.00003 2.90178 R24 2.84688 -0.00007 -0.00008 0.00012 0.00004 2.84692 R25 2.06405 -0.00006 -0.00008 -0.00006 -0.00014 2.06391 R26 2.06362 0.00002 0.00003 0.00000 0.00003 2.06365 R27 2.06438 -0.00006 -0.00002 -0.00007 -0.00009 2.06428 R28 2.06410 0.00001 -0.00006 0.00008 0.00002 2.06412 R29 2.58130 0.00004 0.00001 0.00000 0.00001 2.58132 R30 2.04047 0.00001 0.00000 0.00002 0.00002 2.04049 R31 2.78661 0.00003 0.00008 -0.00004 0.00004 2.78665 R32 2.71289 -0.00013 -0.00011 -0.00007 -0.00018 2.71271 R33 2.64578 0.00017 0.00010 0.00010 0.00020 2.64599 R34 2.64501 0.00017 0.00008 0.00014 0.00022 2.64524 R35 2.61842 -0.00003 0.00012 -0.00015 -0.00003 2.61839 R36 2.04934 -0.00004 -0.00008 0.00001 -0.00007 2.04927 R37 2.64476 0.00014 0.00000 0.00018 0.00018 2.64494 R38 2.04824 -0.00001 -0.00006 0.00005 -0.00002 2.04823 R39 2.64380 0.00013 0.00008 0.00006 0.00015 2.64395 R40 2.61941 -0.00003 0.00010 -0.00013 -0.00004 2.61937 R41 2.04844 0.00001 -0.00006 0.00007 0.00001 2.04844 R42 2.04770 -0.00001 -0.00003 0.00001 -0.00002 2.04768 R43 2.63372 0.00004 0.00007 -0.00003 0.00004 2.63376 R44 2.63600 -0.00001 -0.00002 0.00003 0.00000 2.63600 R45 2.61789 0.00000 -0.00015 0.00013 -0.00002 2.61787 R46 2.04393 0.00002 0.00003 0.00000 0.00003 2.04396 R47 2.61709 0.00005 -0.00003 0.00005 0.00002 2.61711 R48 2.62757 -0.00005 -0.00003 -0.00001 -0.00004 2.62753 R49 2.04684 0.00002 0.00000 0.00001 0.00002 2.04685 R50 2.61589 0.00003 0.00010 -0.00006 0.00003 2.61592 R51 2.04736 -0.00002 -0.00003 0.00001 -0.00003 2.04733 A1 1.56334 -0.00003 -0.00013 0.00016 0.00003 1.56337 A2 1.86074 -0.00001 0.00010 -0.00053 -0.00043 1.86030 A3 1.91240 0.00014 0.00048 -0.00026 0.00022 1.91262 A4 2.11308 -0.00014 -0.00035 0.00034 -0.00001 2.11307 A5 2.25578 0.00000 -0.00018 0.00000 -0.00018 2.25560 A6 1.78887 -0.00016 -0.00071 0.00043 -0.00027 1.78860 A7 1.78621 -0.00018 -0.00066 0.00038 -0.00028 1.78593 A8 1.95794 -0.00013 -0.00016 -0.00001 -0.00017 1.95776 A9 2.00838 0.00019 0.00079 -0.00049 0.00031 2.00869 A10 2.12312 -0.00011 -0.00040 0.00019 -0.00021 2.12290 A11 2.15166 -0.00008 -0.00039 0.00029 -0.00009 2.15157 A12 1.92890 0.00001 0.00010 -0.00007 0.00003 1.92892 A13 2.14454 -0.00001 0.00004 -0.00005 0.00000 2.14453 A14 2.20973 0.00000 -0.00015 0.00012 -0.00003 2.20970 A15 1.95446 -0.00003 0.00010 0.00001 0.00011 1.95457 A16 1.90084 0.00000 -0.00040 0.00038 -0.00002 1.90082 A17 1.85997 0.00003 -0.00004 0.00010 0.00006 1.86003 A18 1.93078 0.00008 0.00069 -0.00023 0.00046 1.93123 A19 1.91816 -0.00004 -0.00031 -0.00003 -0.00034 1.91782 A20 1.89754 -0.00004 -0.00008 -0.00022 -0.00029 1.89724 A21 1.91391 -0.00006 -0.00056 0.00026 -0.00029 1.91362 A22 1.92948 -0.00001 0.00026 -0.00030 -0.00004 1.92944 A23 1.86935 0.00005 0.00014 -0.00001 0.00013 1.86948 A24 1.91498 0.00001 -0.00024 0.00026 0.00002 1.91500 A25 1.90802 0.00006 0.00034 -0.00007 0.00027 1.90829 A26 1.92752 -0.00004 0.00006 -0.00015 -0.00009 1.92743 A27 1.94410 0.00002 0.00052 -0.00050 0.00002 1.94412 A28 1.92742 -0.00022 -0.00011 -0.00023 -0.00034 1.92708 A29 1.88433 0.00010 -0.00005 0.00036 0.00031 1.88464 A30 1.91412 0.00017 -0.00006 0.00035 0.00029 1.91441 A31 1.90254 -0.00007 -0.00010 -0.00009 -0.00019 1.90235 A32 1.89015 0.00001 -0.00022 0.00013 -0.00009 1.89006 A33 1.92220 0.00006 0.00058 -0.00031 0.00027 1.92247 A34 1.92577 -0.00004 -0.00036 0.00011 -0.00024 1.92552 A35 1.92897 -0.00002 -0.00006 0.00005 -0.00001 1.92896 A36 1.89874 -0.00001 -0.00015 0.00009 -0.00006 1.89868 A37 1.89643 0.00000 0.00021 -0.00007 0.00015 1.89658 A38 1.89100 0.00001 -0.00023 0.00013 -0.00011 1.89089 A39 1.98461 0.00009 0.00019 -0.00011 0.00008 1.98469 A40 2.14597 0.00007 -0.00034 0.00061 0.00027 2.14624 A41 2.15250 -0.00016 0.00013 -0.00047 -0.00034 2.15216 A42 1.92589 0.00002 0.00021 -0.00022 -0.00001 1.92588 A43 2.11005 -0.00004 -0.00023 0.00008 -0.00015 2.10990 A44 2.24703 0.00002 0.00002 0.00016 0.00018 2.24721 A45 1.99290 0.00005 -0.00011 0.00017 0.00006 1.99295 A46 2.08179 -0.00003 0.00012 -0.00015 -0.00004 2.08176 A47 2.20845 -0.00002 -0.00001 -0.00002 -0.00003 2.20842 A48 2.11341 -0.00002 -0.00008 0.00000 -0.00008 2.11333 A49 2.09051 -0.00003 0.00005 -0.00011 -0.00006 2.09046 A50 2.07926 0.00005 0.00002 0.00011 0.00013 2.07939 A51 2.10637 -0.00001 0.00000 -0.00006 -0.00006 2.10631 A52 2.09997 0.00005 0.00011 0.00010 0.00021 2.10018 A53 2.07669 -0.00004 -0.00010 -0.00004 -0.00014 2.07655 A54 2.08821 -0.00008 -0.00015 -0.00003 -0.00019 2.08802 A55 2.09949 -0.00002 -0.00016 -0.00002 -0.00018 2.09931 A56 2.09545 0.00010 0.00031 0.00006 0.00037 2.09582 A57 2.09217 -0.00023 -0.00020 -0.00007 -0.00027 2.09190 A58 2.09306 0.00009 -0.00010 0.00000 -0.00009 2.09297 A59 2.09794 0.00014 0.00029 0.00007 0.00036 2.09831 A60 2.08829 -0.00008 -0.00024 -0.00001 -0.00026 2.08803 A61 2.09518 0.00010 0.00032 0.00003 0.00035 2.09554 A62 2.09971 -0.00002 -0.00008 -0.00002 -0.00010 2.09962 A63 2.10625 -0.00001 0.00009 -0.00007 0.00002 2.10626 A64 2.08505 0.00004 0.00011 0.00008 0.00019 2.08524 A65 2.09187 -0.00002 -0.00020 -0.00001 -0.00021 2.09166 A66 2.09912 0.00005 0.00001 0.00007 0.00008 2.09920 A67 2.13970 0.00000 0.00007 -0.00004 0.00003 2.13973 A68 2.04392 -0.00005 -0.00007 -0.00002 -0.00009 2.04384 A69 2.09300 0.00001 -0.00004 0.00004 0.00000 2.09299 A70 2.08865 0.00002 0.00028 -0.00016 0.00012 2.08878 A71 2.10152 -0.00003 -0.00024 0.00012 -0.00012 2.10141 A72 2.06909 -0.00004 -0.00025 0.00010 -0.00015 2.06894 A73 2.07588 0.00004 0.00005 0.00002 0.00008 2.07596 A74 2.13821 0.00000 0.00020 -0.00012 0.00008 2.13829 A75 2.06203 0.00000 -0.00015 0.00009 -0.00005 2.06197 A76 2.10234 0.00002 0.00034 -0.00015 0.00018 2.10252 A77 2.11882 -0.00003 -0.00019 0.00006 -0.00013 2.11869 A78 2.08170 -0.00002 0.00003 -0.00005 -0.00002 2.08168 A79 2.11846 -0.00002 -0.00020 0.00009 -0.00012 2.11834 A80 2.08302 0.00004 0.00018 -0.00004 0.00014 2.08316 A81 2.08394 -0.00005 -0.00006 -0.00004 -0.00011 2.08383 A82 2.05169 -0.00001 0.00003 -0.00002 0.00001 2.05170 A83 2.14751 0.00005 0.00004 0.00005 0.00009 2.14760 A84 3.13194 0.00083 0.00861 0.00188 0.01049 3.14242 A85 3.14058 0.00009 0.00161 -0.00124 0.00037 3.14095 D1 0.00093 -0.00004 0.00016 -0.00194 -0.00178 -0.00085 D2 3.12748 -0.00001 -0.00104 0.00025 -0.00078 3.12670 D3 0.00753 0.00004 -0.00028 0.00202 0.00174 0.00927 D4 -3.11331 0.00001 -0.00045 0.00103 0.00059 -3.11272 D5 1.25919 0.00003 0.00231 0.00135 0.00365 1.26284 D6 -0.85448 0.00006 0.00281 0.00104 0.00385 -0.85064 D7 -2.95533 0.00009 0.00250 0.00140 0.00389 -2.95144 D8 0.00500 0.00001 0.00023 0.00001 0.00024 0.00524 D9 3.08576 0.00002 -0.00061 0.00128 0.00067 3.08643 D10 -0.00612 -0.00001 -0.00019 0.00006 -0.00013 -0.00625 D11 -3.14113 0.00002 0.00094 -0.00033 0.00061 -3.14052 D12 -3.08043 -0.00001 0.00074 -0.00136 -0.00061 -3.08104 D13 0.06774 0.00002 0.00187 -0.00175 0.00013 0.06787 D14 -1.58561 0.00005 0.00074 0.00113 0.00187 -1.58373 D15 2.55655 -0.00002 0.00008 0.00116 0.00124 2.55778 D16 0.51238 0.00001 0.00039 0.00117 0.00156 0.51394 D17 1.48196 0.00006 -0.00025 0.00266 0.00241 1.48437 D18 -0.65907 -0.00001 -0.00092 0.00269 0.00178 -0.65730 D19 -2.70324 0.00002 -0.00060 0.00270 0.00210 -2.70114 D20 -0.00244 -0.00002 -0.00021 -0.00007 -0.00028 -0.00273 D21 3.13177 0.00000 0.00010 -0.00004 0.00006 3.13183 D22 -0.00106 0.00001 0.00011 0.00011 0.00021 -0.00084 D23 -3.13513 -0.00001 -0.00020 0.00007 -0.00014 -3.13527 D24 0.00425 0.00000 0.00005 -0.00009 -0.00004 0.00421 D25 3.13896 -0.00003 -0.00113 0.00031 -0.00082 3.13814 D26 -0.00914 0.00004 0.00002 0.00128 0.00130 -0.00784 D27 -3.13562 0.00000 0.00122 -0.00093 0.00029 -3.13533 D28 0.01534 -0.00001 -0.00025 0.00034 0.00009 0.01543 D29 -3.13621 -0.00001 -0.00004 -0.00025 -0.00029 -3.13649 D30 0.95059 0.00003 0.00069 -0.00133 -0.00064 0.94995 D31 3.07298 -0.00002 0.00050 -0.00136 -0.00086 3.07213 D32 -1.09398 -0.00003 0.00064 -0.00142 -0.00078 -1.09476 D33 3.07453 0.00005 0.00073 -0.00100 -0.00027 3.07426 D34 -1.08627 0.00001 0.00055 -0.00104 -0.00049 -1.08676 D35 1.02996 0.00000 0.00068 -0.00110 -0.00042 1.02954 D36 -1.11312 0.00003 0.00088 -0.00144 -0.00056 -1.11368 D37 1.00927 -0.00002 0.00069 -0.00147 -0.00078 1.00849 D38 3.12550 -0.00003 0.00083 -0.00153 -0.00071 3.12479 D39 -1.04157 -0.00006 -0.00183 0.00070 -0.00114 -1.04271 D40 1.08985 0.00001 -0.00163 0.00063 -0.00099 1.08886 D41 -3.12985 -0.00005 -0.00199 0.00087 -0.00111 -3.13096 D42 3.12858 0.00001 -0.00115 0.00039 -0.00076 3.12782 D43 -1.02318 0.00008 -0.00094 0.00032 -0.00062 -1.02380 D44 1.04030 0.00003 -0.00130 0.00056 -0.00074 1.03957 D45 1.02413 -0.00004 -0.00145 0.00040 -0.00105 1.02308 D46 -3.12763 0.00003 -0.00125 0.00034 -0.00091 -3.12854 D47 -1.06415 -0.00002 -0.00161 0.00058 -0.00103 -1.06518 D48 -0.02757 -0.00002 -0.00101 -0.00050 -0.00152 -0.02909 D49 -3.13653 -0.00005 -0.00133 -0.00097 -0.00230 -3.13884 D50 2.04491 -0.00003 -0.00141 -0.00023 -0.00164 2.04327 D51 -1.06405 -0.00006 -0.00173 -0.00070 -0.00243 -1.06648 D52 -2.12967 -0.00001 -0.00146 -0.00005 -0.00150 -2.13117 D53 1.04456 -0.00003 -0.00177 -0.00052 -0.00229 1.04227 D54 1.00553 -0.00007 0.00104 -0.00030 0.00074 1.00627 D55 3.10196 -0.00007 0.00100 -0.00031 0.00069 3.10265 D56 -1.09008 -0.00010 0.00044 -0.00005 0.00039 -1.08969 D57 -1.13356 0.00008 0.00087 0.00010 0.00097 -1.13259 D58 0.96287 0.00008 0.00083 0.00008 0.00091 0.96378 D59 3.05402 0.00006 0.00027 0.00035 0.00062 3.05463 D60 3.08298 0.00002 0.00123 -0.00021 0.00102 3.08400 D61 -1.10377 0.00002 0.00119 -0.00023 0.00097 -1.10281 D62 0.98737 -0.00001 0.00063 0.00004 0.00067 0.98804 D63 2.37191 0.00000 0.00422 -0.00378 0.00045 2.37236 D64 -0.78617 0.00004 0.00292 -0.00137 0.00155 -0.78462 D65 -1.76231 -0.00001 0.00477 -0.00433 0.00044 -1.76187 D66 1.36280 0.00003 0.00346 -0.00192 0.00154 1.36433 D67 0.31200 0.00000 0.00448 -0.00416 0.00032 0.31232 D68 -2.84608 0.00004 0.00317 -0.00175 0.00142 -2.84466 D69 -0.01433 -0.00002 0.00036 -0.00178 -0.00142 -0.01575 D70 3.13806 -0.00002 0.00013 -0.00114 -0.00101 3.13705 D71 3.10443 0.00000 0.00053 -0.00069 -0.00016 3.10427 D72 -0.02636 0.00000 0.00030 -0.00005 0.00025 -0.02611 D73 2.82966 0.00001 -0.00057 0.00134 0.00077 2.83042 D74 -0.30985 0.00001 -0.00052 0.00137 0.00085 -0.30900 D75 -0.32323 0.00001 -0.00033 0.00066 0.00034 -0.32289 D76 2.82045 0.00001 -0.00028 0.00070 0.00042 2.82087 D77 3.13228 0.00000 0.00025 -0.00008 0.00017 3.13244 D78 -0.02835 0.00001 0.00052 -0.00005 0.00047 -0.02788 D79 -0.01139 0.00000 0.00020 -0.00012 0.00008 -0.01131 D80 3.11117 0.00001 0.00048 -0.00009 0.00038 3.11156 D81 -3.13590 0.00000 -0.00022 0.00003 -0.00019 -3.13609 D82 -0.00066 -0.00001 -0.00038 0.00010 -0.00028 -0.00094 D83 0.00774 0.00000 -0.00018 0.00007 -0.00011 0.00763 D84 -3.14021 0.00000 -0.00033 0.00014 -0.00020 -3.14041 D85 0.00724 0.00000 -0.00002 0.00006 0.00004 0.00729 D86 3.13904 0.00001 0.00000 0.00012 0.00012 3.13916 D87 -3.11557 -0.00001 -0.00029 0.00003 -0.00026 -3.11583 D88 0.01622 -0.00001 -0.00027 0.00009 -0.00018 0.01604 D89 3.13823 -0.00001 -0.00034 0.00020 -0.00014 3.13809 D90 0.00063 -0.00001 -0.00020 0.00006 -0.00014 0.00049 D91 0.00642 -0.00001 -0.00035 0.00013 -0.00021 0.00620 D92 -3.13118 -0.00001 -0.00021 0.00000 -0.00022 -3.13140 D93 3.14136 0.00001 0.00036 -0.00025 0.00011 3.14148 D94 0.00285 0.00001 0.00039 -0.00020 0.00019 0.00304 D95 -0.00423 0.00000 0.00023 -0.00011 0.00011 -0.00411 D96 3.14044 0.00001 0.00026 -0.00007 0.00019 3.14064 D97 -0.00002 0.00000 -0.00004 0.00005 0.00001 -0.00001 D98 -3.13523 0.00000 0.00012 -0.00002 0.00010 -3.13513 D99 3.13849 0.00000 -0.00007 0.00000 -0.00006 3.13842 D100 0.00327 0.00000 0.00009 -0.00007 0.00002 0.00329 D101 -3.10950 0.00000 -0.00003 -0.00018 -0.00021 -3.10971 D102 0.02679 0.00000 0.00041 -0.00034 0.00007 0.02686 D103 0.00121 0.00002 0.00027 0.00026 0.00054 0.00174 D104 3.13750 0.00003 0.00071 0.00011 0.00082 3.13832 D105 -0.02248 -0.00001 -0.00027 0.00071 0.00044 -0.02204 D106 3.10846 0.00001 0.00024 0.00000 0.00025 3.10871 D107 -3.13241 -0.00004 -0.00058 0.00026 -0.00033 -3.13274 D108 -0.00147 -0.00002 -0.00007 -0.00046 -0.00052 -0.00199 D109 3.13942 -0.00001 -0.00014 -0.00010 -0.00025 3.13917 D110 -0.00008 -0.00001 -0.00035 0.00010 -0.00024 -0.00032 D111 0.00317 -0.00001 -0.00059 0.00006 -0.00053 0.00264 D112 -3.13633 -0.00002 -0.00079 0.00026 -0.00053 -3.13686 D113 -3.14036 -0.00001 -0.00001 -0.00009 -0.00010 -3.14046 D114 0.00058 0.00000 0.00002 0.00006 0.00008 0.00066 D115 -0.00087 -0.00001 0.00019 -0.00030 -0.00011 -0.00097 D116 3.14008 0.00000 0.00022 -0.00015 0.00008 3.14015 D117 0.00063 0.00001 0.00002 0.00011 0.00013 0.00076 D118 3.14116 0.00001 0.00000 0.00009 0.00009 3.14126 D119 -3.14031 0.00000 -0.00001 -0.00004 -0.00005 -3.14036 D120 0.00023 0.00000 -0.00003 -0.00006 -0.00009 0.00014 D121 3.13168 0.00002 0.00042 -0.00043 0.00000 3.13168 D122 0.00055 0.00001 -0.00008 0.00027 0.00019 0.00074 D123 -0.00888 0.00002 0.00044 -0.00041 0.00004 -0.00884 D124 -3.14001 0.00000 -0.00006 0.00029 0.00023 -3.13978 Item Value Threshold Converged? Maximum Force 0.000834 0.000002 NO RMS Force 0.000081 0.000001 NO Maximum Displacement 0.019895 0.000006 NO RMS Displacement 0.002976 0.000004 NO Predicted change in Energy=-6.307062D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994201 7.923776 6.675732 2 9 0 -2.008075 10.812888 2.835310 3 9 0 2.410183 9.469087 -0.001282 4 8 0 1.071990 8.393654 4.470175 5 7 0 1.118445 11.167854 5.086365 6 7 0 2.150561 10.903568 5.919360 7 7 0 2.705132 12.545226 4.466882 8 7 0 -0.511421 7.359724 6.486103 9 7 0 3.792673 4.287530 11.978372 10 6 0 3.073048 11.754148 5.509340 11 6 0 1.469361 12.141886 4.229069 12 6 0 -0.105127 10.396568 5.144830 13 6 0 -0.065290 9.169538 4.192884 14 6 0 -1.365985 8.320398 4.371900 15 6 0 -1.375444 7.105616 3.432678 16 6 0 -1.499949 7.859026 5.799771 17 6 0 -2.210437 7.231052 8.038659 18 6 0 -0.891243 7.006418 7.764515 19 6 0 2.999433 4.748418 11.268771 20 6 0 0.109927 6.429705 8.680809 21 6 0 -0.108482 6.398919 10.063523 22 6 0 0.833183 5.845249 10.915919 23 6 0 2.018667 5.319275 10.389631 24 6 0 2.252718 5.352469 9.010629 25 6 0 1.301633 5.904931 8.167109 26 6 0 0.061359 9.652676 2.750705 27 6 0 1.186678 9.325515 1.996323 28 6 0 1.311656 9.799487 0.700623 29 6 0 0.351350 10.600104 0.104960 30 6 0 -0.777033 10.932601 0.846234 31 6 0 -0.900501 10.458003 2.140747 32 1 0 4.043058 11.810153 5.982809 33 1 0 0.802750 12.521790 3.468303 34 1 0 0.904148 7.947954 5.320054 35 1 0 -2.220391 8.958612 4.136277 36 1 0 -2.759194 7.014917 8.943132 37 1 0 -1.012279 6.825123 10.484812 38 1 0 0.658433 5.826877 11.985457 39 1 0 3.172137 4.945179 8.605887 40 1 0 1.476765 5.926961 7.097996 41 1 0 1.960112 8.705750 2.429433 42 1 0 0.483706 10.953446 -0.910342 43 1 0 -1.560466 11.555850 0.432048 44 1 0 -0.944981 11.047065 4.898811 45 1 0 -0.212740 10.061855 6.176929 46 1 0 -0.495828 6.484016 3.612784 47 1 0 -2.271665 6.503823 3.599740 48 1 0 -1.367738 7.428327 2.389183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905940 0.000000 3 F 8.727993 5.419691 0.000000 4 O 4.649643 4.244088 4.789701 0.000000 5 N 5.473936 3.868899 5.517114 2.842189 0.000000 6 N 5.993315 5.178208 6.097470 3.092430 1.352402 7 N 7.662846 5.279900 5.432689 4.461246 2.190545 8 N 2.553098 5.243339 7.421007 2.764085 4.372366 9 N 9.348900 12.642174 13.125240 8.979721 10.099015 10 C 7.269368 5.818438 6.002320 4.046852 2.084015 11 C 6.610748 3.975092 5.091647 3.776940 1.344186 12 C 4.099403 3.021327 5.802540 2.419179 1.447559 13 C 4.036703 2.884098 4.879418 1.404383 2.488535 14 C 2.848866 2.997648 5.890980 2.441055 3.845888 15 C 3.715798 3.808010 5.631079 2.953875 5.045388 16 C 1.733288 4.215628 7.178693 2.944236 4.279401 17 C 1.718058 6.320233 9.539369 4.985985 5.941035 18 C 2.539572 6.327210 8.790435 4.078160 5.341244 19 C 8.191615 11.531531 12.232990 7.951333 9.108756 20 C 3.985999 7.607107 9.481968 4.744692 6.032180 21 C 4.704221 8.679784 10.819884 6.054587 7.001442 22 C 6.078514 9.901840 11.610530 6.935345 7.899063 23 C 6.760571 10.171638 11.195772 6.737059 7.946126 24 C 6.292338 9.279283 9.908878 5.590943 7.106696 25 C 4.975352 7.966824 8.980796 4.462487 6.101057 26 C 5.266059 2.373986 3.622721 2.358620 2.978004 27 C 6.429734 3.622516 2.346913 2.646027 3.598226 28 C 7.600041 4.074860 1.344840 4.030301 4.598314 29 C 7.844136 3.614827 2.351442 4.943970 5.071999 30 C 6.924732 2.342268 3.608116 4.795632 4.650472 31 C 5.601069 1.354652 4.065325 3.684901 3.640975 32 H 8.068896 6.893294 6.629948 4.773654 3.125623 33 H 6.770979 3.349890 4.892939 4.256494 2.133291 34 H 4.127417 4.781510 5.735730 0.974224 3.235474 35 H 2.849298 2.275068 6.230746 3.357147 4.114759 36 H 2.454049 7.231477 10.618284 6.048656 6.867141 37 H 4.432171 8.683822 11.342925 6.555938 7.248622 38 H 6.777308 10.756197 12.649752 7.952285 8.736997 39 H 7.114862 9.724411 9.753444 5.779854 7.438170 40 H 4.914784 7.361174 7.988596 3.626824 5.625123 41 H 6.571739 4.511239 2.587204 2.247396 3.718823 42 H 8.878246 4.500960 2.596348 5.987368 6.034017 43 H 7.364180 2.554998 4.506484 5.765048 5.384215 44 H 4.136627 2.333033 6.144758 3.360431 2.075450 45 H 3.543545 3.867001 6.738055 2.710431 2.045633 46 H 4.206712 4.650859 5.515163 2.615319 5.168719 47 H 3.464109 4.384276 6.609073 3.938166 5.954502 48 H 4.611437 3.473372 4.914439 3.348829 5.238316 6 7 8 9 10 6 N 0.000000 7 N 2.261036 0.000000 8 N 4.468353 6.427511 0.000000 9 N 9.120313 11.215827 7.624213 0.000000 10 C 1.320070 1.359370 5.754428 9.905383 0.000000 11 C 2.203304 1.321502 5.646837 11.275654 2.088360 12 C 2.438252 3.601930 3.344624 9.960446 3.475152 13 C 3.301147 4.375567 2.955218 9.966529 4.273456 14 C 4.629632 5.867894 2.474475 10.036642 5.726204 15 C 5.748107 6.878229 3.183474 10.376894 6.760950 16 C 4.754971 6.435819 1.302897 8.884961 6.014035 17 C 6.082524 8.072227 2.305134 7.760347 7.400747 18 C 5.276831 7.381510 1.379648 6.862071 6.583491 19 C 8.198943 10.350968 6.482202 1.159819 9.069549 20 C 5.639613 7.867139 2.463279 5.387527 6.869351 21 C 6.524509 8.775871 3.726049 4.831523 7.716294 22 C 7.231021 9.485988 4.870818 3.509113 8.316440 23 C 7.154373 9.368275 5.079598 2.595321 8.144725 24 C 6.354610 8.519746 4.247678 3.508996 7.342578 25 C 5.546117 7.730136 2.868687 4.831873 6.664456 26 C 3.996232 4.278042 4.420283 11.307402 4.593095 27 C 4.336997 4.333117 5.187099 11.481019 4.668826 28 C 5.399812 4.864726 6.538182 12.795496 5.481510 29 C 6.093972 5.324486 7.208565 13.880533 6.160096 30 C 5.857325 5.275900 6.681626 13.746406 6.102673 31 C 4.877030 4.771581 5.350966 12.525154 5.368100 32 H 2.099397 2.151375 6.387715 9.622855 1.080846 33 H 3.231550 2.148666 6.122180 12.213269 3.147913 34 H 3.263183 5.010624 1.926012 8.128683 4.384867 35 H 5.105629 6.101956 3.316429 10.930434 6.141727 36 H 6.954890 8.971064 3.347890 7.718697 8.262341 37 H 6.890618 9.096934 4.065259 5.635394 8.108051 38 H 8.049644 10.288546 5.827613 3.491862 9.105108 39 H 6.615394 8.666613 4.887956 3.491593 7.480673 40 H 5.158468 7.227246 2.525887 5.645285 6.247243 41 H 4.128712 4.409969 4.937290 10.679943 4.474056 42 H 7.030343 6.031835 8.283267 14.882965 6.968367 43 H 6.656409 5.954332 7.440399 14.656130 6.876603 44 H 3.262590 3.969178 4.037816 10.874597 4.125199 45 H 2.521906 4.195875 2.736113 9.112788 3.755786 46 H 5.644121 6.907525 3.003842 9.653955 6.641392 47 H 6.655410 7.875214 3.487422 10.577789 7.731652 48 H 6.076008 6.862052 4.186017 11.333446 6.940366 11 12 13 14 15 11 C 0.000000 12 C 2.522650 0.000000 13 C 3.345342 1.553509 0.000000 14 C 4.760604 2.549051 1.563615 0.000000 15 C 5.838764 3.921165 2.560115 1.535554 0.000000 16 C 5.443049 2.968770 2.521463 1.506528 2.487219 17 C 7.222892 4.777768 4.811379 3.917256 4.682735 18 C 6.666697 4.355898 4.256505 3.669027 4.359943 19 C 10.322882 8.890588 8.888589 8.909700 9.279024 20 C 7.368518 5.318402 5.261070 4.931504 5.496004 21 C 8.337392 6.338355 6.491733 6.137423 6.787689 22 C 9.206862 7.409480 7.553631 7.333954 7.903509 23 C 9.208815 7.602456 7.587297 7.528326 7.944193 24 C 8.341051 6.778404 6.569158 6.589493 6.881178 25 C 7.378068 5.593562 5.321710 5.230131 5.569849 26 C 3.219347 2.512554 1.526219 2.537824 3.002833 27 C 3.605136 3.567774 2.533107 3.629010 3.681785 28 C 4.238117 4.702633 3.806403 4.778676 4.684183 29 C 4.542611 5.064591 4.351003 5.133524 5.125131 30 C 4.237007 4.383688 3.849031 4.427278 4.657639 31 C 3.579496 3.108201 2.563004 3.124752 3.623970 32 H 3.132023 4.461824 5.201462 6.635598 7.615511 33 H 1.080492 2.855092 3.537811 4.813687 5.837871 34 H 4.370214 2.654251 1.924211 2.488215 3.077054 35 H 4.874024 2.749407 2.166138 1.092174 2.154665 36 H 8.147937 5.736439 5.870636 4.953935 5.682261 37 H 8.576760 6.487954 6.780960 6.303066 7.067047 38 H 10.034864 8.261917 8.510073 8.263302 8.883797 39 H 8.593519 7.241341 6.913808 7.064935 7.218731 40 H 6.845150 5.127828 4.618648 4.608835 4.791542 41 H 3.909802 3.807552 2.725272 3.870994 3.833127 42 H 5.366326 6.109169 5.433842 6.185174 6.092952 43 H 4.892919 5.066780 4.698289 5.101804 5.370530 44 H 2.734270 1.090426 2.190274 2.808842 4.227277 45 H 3.309100 1.090340 2.180460 2.760575 4.197874 46 H 6.021068 4.219938 2.780990 2.169270 1.092039 47 H 6.795519 4.715364 3.510833 2.171736 1.092372 48 H 5.801029 4.242432 2.825159 2.174158 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431412 0.000000 18 C 2.226585 1.365974 0.000000 19 C 7.735004 6.613610 5.702258 0.000000 20 C 3.596531 2.537440 1.474630 4.227709 0.000000 21 C 4.716744 3.034919 2.503439 3.719666 1.400196 22 C 5.972753 4.411655 3.775355 2.453606 2.420828 23 C 6.316472 5.202623 4.266763 1.435502 2.792207 24 C 5.538496 4.938982 3.764683 2.453909 2.420903 25 C 4.155916 3.756292 2.486777 3.720264 1.399799 26 C 3.866739 6.244020 5.748776 10.258727 6.749521 27 C 4.882087 7.241338 6.554999 10.498295 7.363929 28 C 6.137737 8.535149 7.909018 11.834173 8.745453 29 C 6.585718 8.992043 8.551456 12.879645 9.539166 30 C 5.874266 8.215053 7.955537 12.693900 9.079831 31 C 4.527966 6.849417 6.598507 11.451187 7.747294 32 H 6.809540 8.018783 7.113204 8.882492 7.190129 33 H 5.699081 7.613104 7.193495 11.229338 8.047591 34 H 2.453104 4.195879 3.175738 7.072093 3.772339 35 H 2.120221 4.267686 4.329180 9.790034 5.698993 36 H 3.489834 1.079778 2.208721 6.611158 2.939922 37 H 4.822487 2.753911 2.729017 4.584881 2.161048 38 H 6.859370 5.077335 4.648566 2.675256 3.403669 39 H 6.180063 5.875293 4.633323 2.675723 3.403904 40 H 3.778768 4.022556 2.686436 4.593784 2.150882 41 H 4.903890 7.143642 6.283395 9.740357 6.905307 42 H 7.650878 10.059783 9.629261 13.898276 10.611038 43 H 6.517869 8.774216 8.655071 13.585595 9.854422 44 H 3.359064 5.101174 4.953986 9.788144 6.061053 45 H 2.579072 3.933228 3.509486 8.029791 4.423353 46 H 2.771611 4.804822 4.203110 8.593212 5.104387 47 H 2.696713 4.498512 4.416279 9.469951 5.612017 48 H 3.440217 5.715386 5.412878 10.251887 6.539518 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407642 1.399643 0.000000 24 C 2.789069 2.426529 1.399118 0.000000 25 C 2.414298 2.789080 2.407642 1.386111 0.000000 26 C 8.005816 9.042286 8.997923 7.904460 6.702335 27 C 8.678831 9.581044 9.337547 8.131545 7.056359 28 C 10.062035 10.964361 10.698086 9.471946 8.421168 29 C 10.818242 11.820221 11.680820 10.510176 9.377948 30 C 10.293671 11.396162 11.419361 10.342853 9.121048 31 C 8.937217 10.064135 10.147520 9.121653 7.867458 32 H 7.947891 8.379675 8.102453 7.353550 6.867185 33 H 9.045265 10.002205 10.062776 9.177088 8.130835 34 H 5.091702 5.978303 5.818309 4.709090 3.526706 35 H 6.792969 8.061072 8.385632 7.534737 6.162566 36 H 2.942959 4.262064 5.272146 5.280866 4.280724 37 H 1.084428 2.133480 3.385745 3.873258 3.401866 38 H 2.146910 1.083876 2.157442 3.408285 3.872930 39 H 3.873051 3.408384 2.156893 1.083990 2.147659 40 H 3.395600 3.872649 3.390842 2.142501 1.083586 41 H 8.238924 9.026232 8.650803 7.392039 6.418652 42 H 11.896223 12.887058 12.719646 11.529354 10.419051 43 H 11.021230 12.175880 12.282448 11.252304 9.997782 44 H 6.998518 8.150236 8.469941 7.717561 6.493888 45 H 5.341684 6.428978 6.724441 6.023841 4.851202 46 H 6.462918 7.450509 7.321542 6.162113 4.930322 47 H 6.816954 7.974978 8.118665 7.146564 5.829922 48 H 7.844801 8.947369 8.939967 7.826904 6.544517 26 27 28 29 30 26 C 0.000000 27 C 1.393724 0.000000 28 C 2.405749 1.385319 0.000000 29 C 2.825186 2.428910 1.384915 0.000000 30 C 2.442973 2.785963 2.380708 1.390427 0.000000 31 C 1.394911 2.379013 2.720521 2.394107 1.384287 32 H 5.563733 5.497672 6.277326 7.045710 7.098435 33 H 3.049003 3.539816 3.915351 3.899835 3.449128 34 H 3.196549 3.608972 4.993333 5.876792 5.634674 35 H 2.758246 4.040067 4.998614 5.055676 4.099305 36 H 7.297908 8.316665 9.605447 10.032065 9.210699 37 H 8.304467 9.118213 10.487033 11.128849 10.479928 38 H 10.013685 10.597278 11.981478 12.807193 12.337393 39 H 8.131459 8.174089 9.461442 10.592486 10.566806 40 H 5.897734 6.136887 7.479979 8.485715 8.319889 41 H 2.145960 1.081616 2.146052 3.402920 3.867473 42 H 3.908151 3.404854 2.147634 1.083147 2.162280 43 H 3.410067 3.868869 3.377281 2.162285 1.083400 44 H 2.751618 3.991508 4.926829 4.986106 4.057670 45 H 3.461440 4.469679 5.690566 6.121822 5.430740 46 H 3.330772 3.676668 4.768651 5.474003 5.246216 47 H 4.009881 4.742682 5.666258 5.989425 5.424924 48 H 2.668472 3.206041 3.956360 4.270023 3.874217 31 32 33 34 35 31 C 0.000000 32 H 6.405351 0.000000 33 H 2.987086 4.162783 0.000000 34 H 4.434535 5.020815 4.935507 0.000000 35 H 2.823549 7.125430 4.720360 3.490773 0.000000 36 H 7.847422 8.833371 8.543234 5.236156 5.212879 37 H 9.101304 8.406842 9.218337 5.622114 6.805527 38 H 10.990720 9.126175 10.834417 6.999067 8.927766 39 H 9.422083 7.400467 9.455887 4.995712 8.072448 40 H 7.124328 6.514711 7.557826 2.751977 5.624201 41 H 3.367022 5.157757 4.120788 3.169385 4.522594 42 H 3.386832 7.805028 4.661977 6.930194 6.062992 43 H 2.135526 7.891457 3.966948 6.556205 4.571921 44 H 2.820619 5.161191 2.697356 3.633348 2.563155 45 H 4.113480 4.605002 3.797255 2.539734 3.067909 46 H 4.257139 7.388250 6.177531 2.649117 3.061337 47 H 4.432189 8.585563 6.759085 3.889831 2.513263 48 H 3.075543 7.835257 5.640822 3.744527 2.474091 36 37 38 39 40 36 H 0.000000 37 H 2.337629 0.000000 38 H 4.727299 2.457582 0.000000 39 H 6.291124 4.957206 4.303208 0.000000 40 H 4.746738 4.297971 4.956507 2.472230 0.000000 41 H 8.219431 8.789823 10.064784 7.332085 5.454426 42 H 11.095917 12.211902 13.878540 11.570892 9.507113 43 H 9.720883 11.123774 13.085331 11.528666 9.238182 44 H 5.992172 7.002338 8.946612 8.241729 6.075914 45 H 4.839437 5.447344 7.241063 6.598304 4.560717 46 H 5.815264 6.899844 8.477370 6.383813 4.043282 47 H 5.389874 7.006676 8.908646 7.558165 5.159582 48 H 6.712772 8.125848 9.937730 8.088504 5.702474 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950463 2.518638 0.000000 44 H 4.474276 5.982990 4.537582 0.000000 45 H 4.539166 7.177003 6.087038 1.772118 0.000000 46 H 3.516826 6.433814 6.080627 4.762040 4.410886 47 H 4.911827 6.908839 6.005252 4.908027 4.851873 48 H 3.564831 5.171187 4.572085 4.424050 4.755682 46 47 48 46 H 0.000000 47 H 1.775995 0.000000 48 H 1.774584 1.771226 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318356 0.0730086 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 3126.4966008716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4541495978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000806 -0.000252 0.000216 Rot= 1.000000 0.000007 -0.000018 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1330 710. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2262 855. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738034 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000038680 -0.000094290 -0.000019600 2 9 0.000030906 -0.000015096 -0.000015216 3 9 0.000041789 -0.000016915 -0.000015393 4 8 0.000057126 -0.000004792 0.000028553 5 7 0.000159587 0.000070652 -0.000046876 6 7 -0.000033508 -0.000058614 0.000060972 7 7 0.000048028 0.000080242 -0.000067242 8 7 0.000054292 -0.000053211 -0.000006880 9 7 0.000026535 -0.000064295 0.000080905 10 6 -0.000114791 -0.000047292 -0.000010379 11 6 -0.000005439 -0.000001685 -0.000014488 12 6 -0.000062417 -0.000000832 0.000043393 13 6 0.000035101 0.000010310 -0.000049562 14 6 -0.000120871 -0.000028564 -0.000014689 15 6 0.000019620 -0.000007975 -0.000009976 16 6 -0.000019755 0.000143254 0.000034168 17 6 0.000026333 0.000107643 0.000011025 18 6 -0.000028192 -0.000047781 -0.000038867 19 6 -0.000020224 0.000103355 -0.000149251 20 6 -0.000021448 -0.000001970 -0.000006660 21 6 -0.000036145 0.000026424 0.000040795 22 6 -0.000011641 -0.000005647 0.000067803 23 6 -0.000033104 -0.000026919 0.000030482 24 6 0.000078760 -0.000038636 -0.000027764 25 6 0.000038742 -0.000004924 -0.000016586 26 6 -0.000031640 0.000048962 0.000024942 27 6 -0.000003783 0.000024733 -0.000010583 28 6 -0.000004883 0.000004613 0.000017925 29 6 -0.000047011 0.000000091 0.000021909 30 6 -0.000010572 0.000016515 -0.000023788 31 6 0.000018147 0.000014513 0.000013785 32 1 -0.000008214 -0.000010966 -0.000003849 33 1 -0.000008984 -0.000007486 0.000022504 34 1 0.000019030 -0.000051016 0.000038329 35 1 0.000002172 -0.000046699 0.000025751 36 1 -0.000003996 0.000013215 0.000000244 37 1 0.000014808 -0.000015950 0.000001042 38 1 -0.000017435 0.000005315 -0.000010512 39 1 -0.000008501 -0.000000940 -0.000015619 40 1 0.000004853 -0.000010646 0.000011532 41 1 0.000005208 -0.000017721 -0.000011395 42 1 -0.000005356 0.000006264 -0.000007693 43 1 0.000013088 0.000000350 -0.000004247 44 1 0.000033860 -0.000022147 0.000033587 45 1 -0.000018722 0.000012583 -0.000015638 46 1 -0.000008965 -0.000017570 -0.000006434 47 1 0.000008022 0.000023573 -0.000000590 48 1 -0.000011732 0.000007972 0.000010131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159587 RMS 0.000041739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000106187 RMS 0.000026551 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= -5.87D-06 DEPred=-6.31D-06 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 2.1213D-01 4.7048D-02 Trust test= 9.31D-01 RLast= 1.57D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00272 0.00297 0.00432 0.00756 0.00894 Eigenvalues --- 0.01086 0.01105 0.01291 0.01583 0.01601 Eigenvalues --- 0.01682 0.01797 0.01856 0.01992 0.02101 Eigenvalues --- 0.02107 0.02157 0.02163 0.02191 0.02191 Eigenvalues --- 0.02202 0.02209 0.02215 0.02219 0.02223 Eigenvalues --- 0.02241 0.02243 0.02253 0.02262 0.02272 Eigenvalues --- 0.02278 0.02376 0.02460 0.02507 0.02541 Eigenvalues --- 0.02898 0.03442 0.04423 0.04649 0.05093 Eigenvalues --- 0.05397 0.05573 0.05615 0.05689 0.05884 Eigenvalues --- 0.06917 0.08104 0.08407 0.09488 0.12677 Eigenvalues --- 0.15700 0.15931 0.15971 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16025 0.16039 0.16556 0.17355 Eigenvalues --- 0.18581 0.19249 0.20809 0.22019 0.22124 Eigenvalues --- 0.22421 0.22917 0.23150 0.23419 0.23613 Eigenvalues --- 0.23904 0.24088 0.24603 0.24953 0.24992 Eigenvalues --- 0.24999 0.25039 0.25236 0.25640 0.25878 Eigenvalues --- 0.26412 0.27923 0.28941 0.29527 0.30131 Eigenvalues --- 0.30771 0.32757 0.33436 0.34493 0.34558 Eigenvalues --- 0.34582 0.34633 0.34788 0.34976 0.35265 Eigenvalues --- 0.35403 0.35502 0.35504 0.35560 0.35567 Eigenvalues --- 0.35609 0.35803 0.35896 0.36039 0.36255 Eigenvalues --- 0.38668 0.39462 0.40118 0.41983 0.42595 Eigenvalues --- 0.43115 0.43473 0.44704 0.45855 0.46020 Eigenvalues --- 0.46802 0.46861 0.46988 0.47129 0.47549 Eigenvalues --- 0.47886 0.48143 0.48235 0.50354 0.52186 Eigenvalues --- 0.52824 0.53653 0.54023 0.56227 0.59783 Eigenvalues --- 0.64057 0.64915 1.28250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.24145687D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.61417 0.11392 0.15812 0.08499 0.02880 Iteration 1 RMS(Cart)= 0.00167659 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27544 0.00000 0.00001 -0.00005 -0.00005 3.27539 R2 3.24666 -0.00002 -0.00005 -0.00001 -0.00006 3.24660 R3 2.55992 -0.00004 -0.00009 0.00003 -0.00006 2.55986 R4 2.54138 0.00005 0.00018 -0.00008 0.00009 2.54147 R5 2.65390 0.00011 0.00026 -0.00009 0.00017 2.65407 R6 1.84102 0.00005 0.00006 0.00005 0.00012 1.84113 R7 2.55567 -0.00007 -0.00001 -0.00011 -0.00011 2.55556 R8 2.54014 0.00000 -0.00008 0.00008 0.00000 2.54014 R9 2.73549 0.00004 0.00012 0.00003 0.00015 2.73565 R10 2.49457 -0.00002 -0.00002 0.00001 -0.00001 2.49456 R11 2.56884 0.00006 0.00004 0.00005 0.00009 2.56892 R12 2.49728 -0.00001 0.00006 -0.00005 0.00001 2.49729 R13 2.46212 0.00005 -0.00001 0.00010 0.00009 2.46221 R14 2.60716 0.00000 0.00002 -0.00002 0.00000 2.60716 R15 2.19174 0.00009 0.00002 0.00005 0.00007 2.19181 R16 2.04250 -0.00001 -0.00001 -0.00001 -0.00002 2.04248 R17 2.04183 -0.00001 -0.00001 -0.00003 -0.00003 2.04180 R18 2.93571 0.00002 -0.00006 0.00018 0.00012 2.93583 R19 2.06061 -0.00005 -0.00002 -0.00010 -0.00012 2.06049 R20 2.06044 -0.00002 -0.00001 -0.00005 -0.00006 2.06038 R21 2.95480 0.00010 -0.00003 0.00033 0.00030 2.95511 R22 2.88414 0.00003 -0.00010 0.00019 0.00009 2.88423 R23 2.90178 0.00000 0.00000 0.00002 0.00002 2.90179 R24 2.84692 -0.00002 -0.00004 0.00002 -0.00002 2.84691 R25 2.06391 -0.00004 0.00000 -0.00010 -0.00010 2.06381 R26 2.06365 0.00000 0.00000 0.00001 0.00001 2.06367 R27 2.06428 -0.00002 0.00002 -0.00009 -0.00007 2.06422 R28 2.06412 -0.00001 -0.00003 0.00004 0.00000 2.06412 R29 2.58132 0.00001 0.00000 0.00002 0.00002 2.58133 R30 2.04049 0.00000 -0.00001 0.00001 0.00001 2.04049 R31 2.78665 0.00003 0.00002 0.00003 0.00006 2.78670 R32 2.71271 -0.00005 0.00001 -0.00014 -0.00013 2.71257 R33 2.64599 0.00005 -0.00002 0.00015 0.00013 2.64611 R34 2.64524 0.00007 -0.00004 0.00020 0.00016 2.64540 R35 2.61839 0.00001 0.00007 -0.00008 -0.00002 2.61837 R36 2.04927 -0.00002 -0.00001 -0.00003 -0.00005 2.04923 R37 2.64494 0.00005 -0.00006 0.00019 0.00013 2.64507 R38 2.04823 -0.00001 -0.00002 0.00001 -0.00001 2.04822 R39 2.64395 0.00003 -0.00001 0.00009 0.00008 2.64403 R40 2.61937 0.00000 0.00006 -0.00008 -0.00003 2.61934 R41 2.04844 0.00000 -0.00003 0.00004 0.00001 2.04845 R42 2.04768 -0.00001 -0.00001 -0.00002 -0.00002 2.04766 R43 2.63376 0.00002 0.00002 0.00001 0.00003 2.63379 R44 2.63600 -0.00001 -0.00001 0.00000 -0.00001 2.63599 R45 2.61787 0.00000 -0.00006 0.00008 0.00001 2.61788 R46 2.04396 0.00001 0.00001 0.00002 0.00002 2.04398 R47 2.61711 0.00003 -0.00002 0.00007 0.00005 2.61716 R48 2.62753 -0.00003 0.00000 -0.00005 -0.00004 2.62748 R49 2.04685 0.00001 0.00000 0.00002 0.00002 2.04687 R50 2.61592 0.00001 0.00003 -0.00002 0.00002 2.61594 R51 2.04733 -0.00001 -0.00001 -0.00001 -0.00002 2.04731 A1 1.56337 -0.00002 -0.00006 0.00004 -0.00002 1.56335 A2 1.86030 0.00007 0.00019 -0.00008 0.00011 1.86041 A3 1.91262 0.00008 0.00015 0.00007 0.00022 1.91283 A4 2.11307 -0.00006 -0.00016 0.00005 -0.00011 2.11296 A5 2.25560 -0.00002 -0.00002 -0.00006 -0.00008 2.25552 A6 1.78860 -0.00008 -0.00024 -0.00005 -0.00028 1.78832 A7 1.78593 -0.00008 -0.00021 -0.00002 -0.00023 1.78570 A8 1.95776 -0.00003 -0.00001 -0.00010 -0.00011 1.95766 A9 2.00869 0.00009 0.00027 0.00004 0.00030 2.00899 A10 2.12290 -0.00005 -0.00012 -0.00009 -0.00020 2.12270 A11 2.15157 -0.00004 -0.00015 0.00005 -0.00010 2.15147 A12 1.92892 0.00000 0.00004 -0.00004 0.00000 1.92892 A13 2.14453 -0.00002 0.00002 -0.00010 -0.00008 2.14446 A14 2.20970 0.00002 -0.00006 0.00014 0.00008 2.20978 A15 1.95457 -0.00006 0.00002 -0.00015 -0.00013 1.95444 A16 1.90082 0.00000 -0.00018 0.00013 -0.00005 1.90077 A17 1.86003 0.00004 -0.00004 0.00027 0.00023 1.86026 A18 1.93123 0.00003 0.00016 -0.00002 0.00014 1.93137 A19 1.91782 0.00001 -0.00003 0.00004 0.00000 1.91783 A20 1.89724 -0.00002 0.00006 -0.00026 -0.00019 1.89705 A21 1.91362 0.00000 -0.00014 0.00006 -0.00008 1.91353 A22 1.92944 0.00000 0.00015 -0.00010 0.00004 1.92948 A23 1.86948 0.00001 -0.00001 0.00013 0.00012 1.86960 A24 1.91500 0.00000 -0.00012 0.00013 0.00001 1.91501 A25 1.90829 -0.00004 0.00004 -0.00022 -0.00018 1.90811 A26 1.92743 0.00003 0.00009 0.00000 0.00009 1.92752 A27 1.94412 0.00001 0.00024 -0.00024 0.00000 1.94412 A28 1.92708 -0.00005 0.00010 -0.00040 -0.00029 1.92679 A29 1.88464 0.00003 -0.00013 0.00043 0.00030 1.88494 A30 1.91441 0.00005 -0.00012 0.00039 0.00027 1.91468 A31 1.90235 -0.00002 0.00001 -0.00012 -0.00011 1.90223 A32 1.89006 -0.00001 -0.00010 -0.00005 -0.00016 1.88990 A33 1.92247 0.00004 0.00018 0.00002 0.00020 1.92266 A34 1.92552 -0.00002 -0.00008 -0.00006 -0.00015 1.92538 A35 1.92896 -0.00002 -0.00002 -0.00005 -0.00007 1.92889 A36 1.89868 -0.00001 -0.00005 0.00005 0.00000 1.89868 A37 1.89658 0.00000 0.00005 0.00003 0.00008 1.89666 A38 1.89089 0.00001 -0.00008 0.00002 -0.00005 1.89083 A39 1.98469 0.00002 0.00005 0.00002 0.00007 1.98476 A40 2.14624 0.00000 -0.00026 0.00040 0.00014 2.14638 A41 2.15216 -0.00002 0.00020 -0.00042 -0.00022 2.15194 A42 1.92588 0.00002 0.00010 -0.00007 0.00003 1.92591 A43 2.10990 -0.00002 -0.00005 -0.00005 -0.00010 2.10980 A44 2.24721 0.00000 -0.00005 0.00010 0.00005 2.24727 A45 1.99295 0.00000 -0.00007 0.00011 0.00004 1.99299 A46 2.08176 0.00001 0.00007 -0.00007 -0.00001 2.08175 A47 2.20842 -0.00001 0.00001 -0.00003 -0.00002 2.20840 A48 2.11333 -0.00001 -0.00001 -0.00004 -0.00004 2.11329 A49 2.09046 0.00000 0.00004 -0.00006 -0.00002 2.09044 A50 2.07939 0.00001 -0.00003 0.00010 0.00006 2.07946 A51 2.10631 -0.00001 0.00002 -0.00006 -0.00004 2.10627 A52 2.10018 0.00001 -0.00002 0.00012 0.00011 2.10028 A53 2.07655 0.00000 0.00000 -0.00006 -0.00006 2.07649 A54 2.08802 -0.00002 -0.00001 -0.00009 -0.00010 2.08792 A55 2.09931 -0.00001 -0.00001 -0.00008 -0.00010 2.09921 A56 2.09582 0.00003 0.00002 0.00017 0.00020 2.09601 A57 2.09190 0.00000 0.00001 -0.00008 -0.00007 2.09183 A58 2.09297 -0.00004 -0.00003 -0.00011 -0.00014 2.09283 A59 2.09831 0.00005 0.00001 0.00019 0.00021 2.09851 A60 2.08803 -0.00004 -0.00003 -0.00013 -0.00016 2.08787 A61 2.09554 0.00003 0.00003 0.00016 0.00019 2.09573 A62 2.09962 0.00000 0.00000 -0.00003 -0.00003 2.09958 A63 2.10626 0.00001 0.00004 -0.00001 0.00003 2.10629 A64 2.08524 0.00001 -0.00001 0.00009 0.00008 2.08532 A65 2.09166 -0.00002 -0.00003 -0.00008 -0.00011 2.09155 A66 2.09920 0.00001 -0.00004 0.00007 0.00004 2.09924 A67 2.13973 0.00002 0.00003 0.00001 0.00004 2.13977 A68 2.04384 -0.00002 0.00000 -0.00007 -0.00008 2.04376 A69 2.09299 0.00001 -0.00002 0.00005 0.00004 2.09303 A70 2.08878 0.00001 0.00009 -0.00005 0.00003 2.08881 A71 2.10141 -0.00002 -0.00007 0.00000 -0.00007 2.10133 A72 2.06894 -0.00001 -0.00006 0.00002 -0.00005 2.06889 A73 2.07596 0.00002 0.00000 0.00007 0.00007 2.07603 A74 2.13829 -0.00001 0.00007 -0.00009 -0.00002 2.13826 A75 2.06197 0.00001 -0.00005 0.00007 0.00002 2.06199 A76 2.10252 0.00000 0.00009 -0.00006 0.00003 2.10256 A77 2.11869 -0.00001 -0.00004 -0.00001 -0.00006 2.11863 A78 2.08168 -0.00001 0.00002 -0.00006 -0.00004 2.08164 A79 2.11834 -0.00001 -0.00006 0.00001 -0.00005 2.11830 A80 2.08316 0.00002 0.00003 0.00005 0.00009 2.08325 A81 2.08383 -0.00002 0.00001 -0.00009 -0.00007 2.08376 A82 2.05170 0.00000 0.00001 -0.00002 -0.00001 2.05169 A83 2.14760 0.00002 -0.00002 0.00010 0.00008 2.14769 A84 3.14242 -0.00008 -0.00058 -0.00048 -0.00106 3.14137 A85 3.14095 0.00006 0.00037 0.00200 0.00238 3.14332 D1 -0.00085 0.00005 0.00060 0.00072 0.00132 0.00047 D2 3.12670 0.00004 -0.00028 0.00109 0.00082 3.12751 D3 0.00927 -0.00006 -0.00063 -0.00075 -0.00138 0.00789 D4 -3.11272 -0.00002 -0.00037 -0.00013 -0.00050 -3.11322 D5 1.26284 0.00002 -0.00012 0.00146 0.00134 1.26418 D6 -0.85064 0.00002 0.00002 0.00133 0.00135 -0.84929 D7 -2.95144 -0.00002 -0.00016 0.00131 0.00114 -2.95030 D8 0.00524 0.00000 0.00003 -0.00012 -0.00008 0.00516 D9 3.08643 0.00000 -0.00051 0.00082 0.00031 3.08674 D10 -0.00625 0.00000 -0.00006 0.00016 0.00011 -0.00614 D11 -3.14052 0.00001 0.00023 0.00009 0.00032 -3.14020 D12 -3.08104 0.00000 0.00055 -0.00088 -0.00033 -3.08137 D13 0.06787 0.00001 0.00084 -0.00095 -0.00011 0.06776 D14 -1.58373 0.00000 -0.00030 0.00088 0.00058 -1.58315 D15 2.55778 0.00000 -0.00039 0.00092 0.00053 2.55832 D16 0.51394 0.00000 -0.00035 0.00101 0.00066 0.51461 D17 1.48437 0.00000 -0.00095 0.00202 0.00107 1.48544 D18 -0.65730 0.00000 -0.00104 0.00206 0.00102 -0.65628 D19 -2.70114 0.00001 -0.00101 0.00215 0.00115 -2.69999 D20 -0.00273 0.00000 0.00000 0.00004 0.00003 -0.00270 D21 3.13183 0.00000 0.00002 0.00012 0.00014 3.13197 D22 -0.00084 0.00000 -0.00003 0.00006 0.00003 -0.00081 D23 -3.13527 0.00000 -0.00005 -0.00003 -0.00008 -3.13535 D24 0.00421 0.00000 0.00005 -0.00013 -0.00008 0.00413 D25 3.13814 -0.00001 -0.00025 -0.00006 -0.00031 3.13784 D26 -0.00784 -0.00004 -0.00038 -0.00048 -0.00086 -0.00870 D27 -3.13533 -0.00002 0.00050 -0.00086 -0.00037 -3.13570 D28 0.01543 -0.00001 -0.00012 -0.00012 -0.00024 0.01519 D29 -3.13649 0.00001 0.00007 0.00025 0.00031 -3.13618 D30 0.94995 0.00002 0.00045 0.00146 0.00191 0.95186 D31 3.07213 0.00001 0.00047 0.00144 0.00191 3.07404 D32 -1.09476 0.00003 0.00052 0.00139 0.00191 -1.09285 D33 3.07426 0.00000 0.00035 0.00150 0.00185 3.07611 D34 -1.08676 0.00000 0.00037 0.00149 0.00186 -1.08490 D35 1.02954 0.00001 0.00042 0.00143 0.00186 1.03140 D36 -1.11368 0.00000 0.00051 0.00119 0.00170 -1.11199 D37 1.00849 0.00000 0.00053 0.00118 0.00170 1.01019 D38 3.12479 0.00001 0.00058 0.00112 0.00171 3.12649 D39 -1.04271 -0.00002 -0.00018 0.00020 0.00002 -1.04268 D40 1.08886 0.00001 -0.00010 0.00025 0.00015 1.08901 D41 -3.13096 -0.00001 -0.00024 0.00022 -0.00002 -3.13099 D42 3.12782 -0.00002 -0.00002 0.00011 0.00010 3.12792 D43 -1.02380 0.00001 0.00006 0.00017 0.00023 -1.02357 D44 1.03957 -0.00002 -0.00009 0.00013 0.00005 1.03961 D45 1.02308 0.00001 -0.00005 0.00030 0.00026 1.02334 D46 -3.12854 0.00004 0.00003 0.00036 0.00039 -3.12815 D47 -1.06518 0.00002 -0.00011 0.00032 0.00021 -1.06497 D48 -0.02909 0.00002 0.00053 -0.00002 0.00051 -0.02858 D49 -3.13884 0.00002 0.00075 -0.00038 0.00037 -3.13847 D50 2.04327 0.00000 0.00038 0.00000 0.00038 2.04364 D51 -1.06648 0.00001 0.00059 -0.00036 0.00024 -1.06624 D52 -2.13117 0.00000 0.00031 0.00002 0.00033 -2.13084 D53 1.04227 0.00000 0.00053 -0.00034 0.00019 1.04246 D54 1.00627 -0.00001 0.00024 0.00013 0.00037 1.00664 D55 3.10265 -0.00001 0.00024 0.00016 0.00040 3.10305 D56 -1.08969 -0.00003 0.00008 0.00012 0.00019 -1.08950 D57 -1.13259 0.00001 0.00003 0.00053 0.00056 -1.13203 D58 0.96378 0.00002 0.00003 0.00056 0.00059 0.96438 D59 3.05463 0.00000 -0.00013 0.00051 0.00038 3.05502 D60 3.08400 0.00001 0.00023 0.00044 0.00067 3.08467 D61 -1.10281 0.00002 0.00023 0.00047 0.00070 -1.10211 D62 0.98804 0.00000 0.00006 0.00042 0.00049 0.98853 D63 2.37236 0.00001 0.00180 -0.00198 -0.00018 2.37218 D64 -0.78462 -0.00001 0.00085 -0.00157 -0.00072 -0.78534 D65 -1.76187 0.00001 0.00209 -0.00229 -0.00020 -1.76207 D66 1.36433 -0.00001 0.00113 -0.00188 -0.00075 1.36359 D67 0.31232 0.00001 0.00197 -0.00224 -0.00028 0.31204 D68 -2.84466 -0.00001 0.00101 -0.00183 -0.00082 -2.84549 D69 -0.01575 0.00005 0.00056 0.00065 0.00122 -0.01453 D70 3.13705 0.00003 0.00036 0.00026 0.00061 3.13767 D71 3.10427 0.00001 0.00028 -0.00003 0.00025 3.10451 D72 -0.02611 -0.00001 0.00007 -0.00043 -0.00036 -0.02647 D73 2.83042 -0.00001 -0.00051 0.00068 0.00017 2.83059 D74 -0.30900 0.00000 -0.00052 0.00078 0.00026 -0.30873 D75 -0.32289 0.00001 -0.00029 0.00109 0.00080 -0.32209 D76 2.82087 0.00001 -0.00030 0.00120 0.00090 2.82177 D77 3.13244 0.00000 0.00006 0.00005 0.00011 3.13256 D78 -0.02788 0.00001 0.00009 0.00019 0.00028 -0.02760 D79 -0.01131 0.00000 0.00007 -0.00005 0.00002 -0.01129 D80 3.11156 0.00000 0.00009 0.00008 0.00018 3.11174 D81 -3.13609 0.00000 -0.00004 -0.00010 -0.00014 -3.13623 D82 -0.00094 0.00000 -0.00008 -0.00011 -0.00019 -0.00113 D83 0.00763 0.00000 -0.00005 0.00001 -0.00004 0.00759 D84 -3.14041 0.00000 -0.00009 0.00000 -0.00009 -3.14050 D85 0.00729 0.00000 -0.00003 0.00009 0.00006 0.00735 D86 3.13916 0.00000 -0.00004 0.00010 0.00006 3.13922 D87 -3.11583 0.00000 -0.00005 -0.00005 -0.00010 -3.11593 D88 0.01604 0.00000 -0.00006 -0.00003 -0.00010 0.01595 D89 3.13809 -0.00001 -0.00010 -0.00007 -0.00017 3.13792 D90 0.00049 0.00000 -0.00004 -0.00008 -0.00012 0.00037 D91 0.00620 0.00000 -0.00008 -0.00009 -0.00017 0.00603 D92 -3.13140 0.00000 -0.00003 -0.00009 -0.00012 -3.13152 D93 3.14148 0.00001 0.00012 0.00002 0.00015 -3.14156 D94 0.00304 0.00000 0.00011 0.00004 0.00015 0.00319 D95 -0.00411 0.00000 0.00006 0.00003 0.00009 -0.00402 D96 3.14064 0.00000 0.00005 0.00005 0.00010 3.14074 D97 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 D98 -3.13513 0.00000 0.00002 0.00001 0.00004 -3.13510 D99 3.13842 0.00000 -0.00001 -0.00001 -0.00002 3.13840 D100 0.00329 0.00000 0.00003 0.00000 0.00003 0.00333 D101 -3.10971 0.00000 0.00009 -0.00016 -0.00007 -3.10978 D102 0.02686 0.00001 0.00022 -0.00004 0.00018 0.02705 D103 0.00174 0.00000 -0.00011 0.00017 0.00006 0.00180 D104 3.13832 0.00000 0.00001 0.00030 0.00032 3.13864 D105 -0.02204 0.00000 -0.00022 0.00030 0.00008 -0.02196 D106 3.10871 0.00000 -0.00001 0.00011 0.00009 3.10880 D107 -3.13274 0.00000 -0.00001 -0.00004 -0.00006 -3.13280 D108 -0.00199 0.00000 0.00020 -0.00024 -0.00004 -0.00203 D109 3.13917 0.00000 0.00004 -0.00004 -0.00001 3.13917 D110 -0.00032 0.00000 -0.00005 -0.00002 -0.00008 -0.00040 D111 0.00264 -0.00001 -0.00009 -0.00017 -0.00027 0.00237 D112 -3.13686 -0.00001 -0.00018 -0.00015 -0.00033 -3.13719 D113 -3.14046 0.00000 0.00005 -0.00005 0.00000 -3.14046 D114 0.00066 0.00000 -0.00002 0.00000 -0.00002 0.00065 D115 -0.00097 0.00000 0.00014 -0.00007 0.00007 -0.00090 D116 3.14015 0.00000 0.00007 -0.00002 0.00005 3.14020 D117 0.00076 0.00000 -0.00006 0.00001 -0.00005 0.00071 D118 3.14126 0.00000 -0.00008 0.00003 -0.00005 3.14120 D119 -3.14036 0.00000 0.00002 -0.00005 -0.00003 -3.14039 D120 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00011 D121 3.13168 0.00000 0.00010 -0.00004 0.00005 3.13173 D122 0.00074 0.00000 -0.00011 0.00015 0.00004 0.00078 D123 -0.00884 0.00000 0.00011 -0.00006 0.00005 -0.00879 D124 -3.13978 0.00000 -0.00009 0.00014 0.00004 -3.13974 Item Value Threshold Converged? Maximum Force 0.000106 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.010071 0.000006 NO RMS Displacement 0.001677 0.000004 NO Predicted change in Energy=-7.016048D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994228 7.923833 6.675939 2 9 0 -2.006808 10.813527 2.836051 3 9 0 2.411128 9.468744 -0.000545 4 8 0 1.072252 8.392823 4.470857 5 7 0 1.118043 11.168286 5.085450 6 7 0 2.151664 10.904355 5.916592 7 7 0 2.702088 12.547983 4.464372 8 7 0 -0.511634 7.358755 6.485940 9 7 0 3.790908 4.285531 11.978999 10 6 0 3.072416 11.756336 5.505605 11 6 0 1.466352 12.143448 4.228376 12 6 0 -0.104807 10.395827 5.145534 13 6 0 -0.064954 9.168901 4.193351 14 6 0 -1.365948 8.319836 4.371950 15 6 0 -1.375311 7.105137 3.432602 16 6 0 -1.500082 7.858710 5.799875 17 6 0 -2.210136 7.232420 8.039303 18 6 0 -0.891311 7.006239 7.764616 19 6 0 2.999265 4.748082 11.268641 20 6 0 0.109795 6.429306 8.680888 21 6 0 -0.108383 6.399101 10.063720 22 6 0 0.833246 5.845356 10.916092 23 6 0 2.018460 5.318814 10.389577 24 6 0 2.252336 5.351319 9.010486 25 6 0 1.301238 5.903848 8.167046 26 6 0 0.062092 9.652542 2.751323 27 6 0 1.187319 9.325130 1.996886 28 6 0 1.312628 9.799462 0.701343 29 6 0 0.352665 10.600653 0.105841 30 6 0 -0.775611 10.933417 0.847113 31 6 0 -0.899347 10.458446 2.141472 32 1 0 4.043158 11.812900 5.977479 33 1 0 0.797866 12.523323 3.469270 34 1 0 0.903721 7.945997 5.320077 35 1 0 -2.220365 8.957922 4.136276 36 1 0 -2.758721 7.017354 8.944139 37 1 0 -1.011949 6.825641 10.485103 38 1 0 0.658604 5.827411 11.985649 39 1 0 3.171468 4.943520 8.605592 40 1 0 1.476161 5.925336 7.097901 41 1 0 1.960369 8.704671 2.429722 42 1 0 0.485197 10.954259 -0.909358 43 1 0 -1.558699 11.557141 0.433018 44 1 0 -0.945518 11.045585 4.900767 45 1 0 -0.210955 10.060906 6.177683 46 1 0 -0.496083 6.483061 3.612999 47 1 0 -2.271878 6.503790 3.599184 48 1 0 -1.367077 7.428021 2.389163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906126 0.000000 3 F 8.728120 5.419675 0.000000 4 O 4.649581 4.244174 4.789951 0.000000 5 N 5.474203 3.866567 5.516146 2.843064 0.000000 6 N 5.995025 5.175990 6.094326 3.092422 1.352342 7 N 7.663015 5.275743 5.431561 4.463380 2.190548 8 N 2.553172 5.243347 7.420855 2.763793 4.373756 9 N 9.348676 12.642062 13.125508 8.979595 10.101363 10 C 7.270621 5.814974 5.999005 4.047787 2.083725 11 C 6.610029 3.971159 5.092192 3.779060 1.344186 12 C 4.098981 3.020893 5.802719 2.419232 1.447641 13 C 4.036593 2.884069 4.879514 1.404473 2.488546 14 C 2.848944 2.998030 5.891096 2.441297 3.846162 15 C 3.716233 3.808782 5.631187 2.954095 5.045582 16 C 1.733264 4.215682 7.178764 2.944226 4.279985 17 C 1.718026 6.319771 9.539203 4.985420 5.940796 18 C 2.539578 6.326968 8.790208 4.077627 5.342103 19 C 8.191474 11.530783 12.232134 7.950307 9.109877 20 C 3.986025 7.606809 9.481646 4.744058 6.033380 21 C 4.704249 8.679307 10.819431 6.053837 7.002315 22 C 6.078529 9.901298 11.609979 6.934534 7.900068 23 C 6.760493 10.171058 11.195122 6.736178 7.947379 24 C 6.292405 9.278991 9.908435 5.590311 7.108419 25 C 4.975416 7.966657 8.980529 4.461978 6.102794 26 C 5.266131 2.373902 3.622780 2.358837 2.976686 27 C 6.429814 3.622426 2.346927 2.646312 3.597395 28 C 7.600184 4.074796 1.344888 4.030589 4.596949 29 C 7.844313 3.614757 2.351554 4.944257 5.069962 30 C 6.924960 2.342241 3.608199 4.795908 4.648074 31 C 5.601266 1.354619 4.065340 3.685110 3.638783 32 H 8.070779 6.889805 6.625358 4.774214 3.125307 33 H 6.768900 3.345230 4.896190 4.259048 2.133232 34 H 4.127089 4.781663 5.735857 0.974285 3.237920 35 H 2.849227 2.275843 6.230968 3.357471 4.114803 36 H 2.453955 7.230840 10.618099 6.048018 6.866514 37 H 4.432288 8.683374 11.342498 6.555235 7.249253 38 H 6.777255 10.755507 12.649091 7.951387 8.737779 39 H 7.114888 9.724152 9.753019 5.779311 7.440138 40 H 4.914917 7.361307 7.988607 3.626705 5.627319 41 H 6.571765 4.511194 2.587120 2.247717 3.719114 42 H 8.878435 4.500886 2.596518 5.987679 6.031917 43 H 7.364492 2.555059 4.506541 5.765323 5.381568 44 H 4.134462 2.333076 6.146248 3.360560 2.075439 45 H 3.544284 3.867562 6.737691 2.709682 2.045849 46 H 4.206918 4.651760 5.515785 2.615872 5.169607 47 H 3.464785 4.384800 6.609051 3.938459 5.954668 48 H 4.611930 3.474280 4.914275 3.348823 5.237878 6 7 8 9 10 6 N 0.000000 7 N 2.261287 0.000000 8 N 4.470860 6.429839 0.000000 9 N 9.124074 11.221553 7.624321 0.000000 10 C 1.320063 1.359416 5.757186 9.911306 0.000000 11 C 2.203423 1.321509 5.648212 11.279298 2.088207 12 C 2.438195 3.602002 3.344548 9.960349 3.474965 13 C 3.300720 4.375861 2.955015 9.966508 4.273162 14 C 4.630254 5.868107 2.474365 10.036732 5.726586 15 C 5.748375 6.878539 3.183258 10.376941 6.761159 16 C 4.756556 6.436698 1.302946 8.885030 6.015465 17 C 6.083938 8.072501 2.305170 7.760018 7.402081 18 C 5.279223 7.383430 1.379650 6.861957 6.586174 19 C 8.201375 10.354942 6.481994 1.159854 9.073784 20 C 5.642396 7.870019 2.463301 5.387383 6.872904 21 C 6.527159 8.778393 3.726132 4.831143 7.719707 22 C 7.233719 9.489071 4.870865 3.508645 8.320273 23 C 7.157067 9.372101 5.079480 2.595285 8.148969 24 C 6.357556 8.524165 4.247665 3.509299 7.347174 25 C 5.549130 7.734126 2.868689 4.832017 6.668730 26 C 3.994030 4.276411 4.420179 11.307470 4.590650 27 C 4.334513 4.332412 5.186972 11.481237 4.666418 28 C 5.396627 4.862648 6.538084 12.795735 5.477877 29 C 6.090439 5.320589 7.208507 13.880711 6.155493 30 C 5.854007 5.271222 6.681636 13.746504 6.098037 31 C 4.874323 4.767846 5.350963 12.525187 5.364402 32 H 2.099264 2.151351 6.390936 9.630324 1.080835 33 H 3.231596 2.148697 6.122732 12.216178 3.147778 34 H 3.265742 5.014442 1.925440 8.128720 4.388205 35 H 5.106150 6.101371 3.316326 10.930460 6.141638 36 H 6.956055 8.970875 3.347940 7.718217 8.263391 37 H 6.893159 9.098816 4.065443 5.634831 8.111054 38 H 8.052208 10.291333 5.827630 3.491241 9.108767 39 H 6.618329 8.671670 4.887895 3.492353 7.485599 40 H 5.161630 7.231723 2.525967 5.645541 6.251720 41 H 4.127162 4.411462 4.937123 10.680279 4.473295 42 H 7.026606 6.027564 8.283221 14.883191 6.963388 43 H 6.653007 5.948772 7.440474 14.656203 6.871538 44 H 3.262573 3.968964 4.036550 10.873519 4.124899 45 H 2.522210 4.196046 2.736247 9.111812 3.755888 46 H 5.644904 6.909153 3.003476 9.653879 6.642557 47 H 6.656055 7.875350 3.487518 10.578248 7.732086 48 H 6.075293 6.861385 4.185709 11.333357 6.939425 11 12 13 14 15 11 C 0.000000 12 C 2.522677 0.000000 13 C 3.345751 1.553572 0.000000 14 C 4.760519 2.549244 1.563776 0.000000 15 C 5.838911 3.921346 2.560254 1.535564 0.000000 16 C 5.443190 2.968487 2.521331 1.506519 2.487452 17 C 7.222044 4.776343 4.810729 3.917219 4.683463 18 C 6.667419 4.355167 4.256043 3.668924 4.360089 19 C 10.325046 8.889585 8.887789 8.909369 9.278800 20 C 7.369975 5.317713 5.260600 4.931417 5.496071 21 C 8.338378 6.337380 6.491141 6.137340 6.787880 22 C 9.208274 7.408513 7.553010 7.333846 7.903631 23 C 9.210908 7.601599 7.586633 7.528094 7.944063 24 C 8.343821 6.777981 6.568756 6.589392 6.881024 25 C 7.380582 5.593244 5.321401 5.230071 5.569737 26 C 3.218423 2.512484 1.526268 2.538076 3.003255 27 C 3.605596 3.567908 2.533190 3.629148 3.681946 28 C 4.237672 4.702724 3.806502 4.778851 4.684462 29 C 4.540464 5.064557 4.351098 5.133755 5.125609 30 C 4.233618 4.383538 3.849138 4.427616 4.658339 31 C 3.576441 3.107990 2.563073 3.125124 3.624671 32 H 3.131861 4.461596 5.201002 6.636087 7.615723 33 H 1.080473 2.854982 3.538488 4.813130 5.837875 34 H 4.373437 2.655045 1.924406 2.487991 3.076296 35 H 4.873186 2.749865 2.166465 1.092119 2.154550 36 H 8.146563 5.734696 5.869883 4.953907 5.683183 37 H 8.577159 6.486919 6.780398 6.303061 7.067384 38 H 10.035938 8.260775 8.509348 8.263136 8.883919 39 H 8.596883 7.241107 6.913475 7.064799 7.218422 40 H 6.848297 5.128009 4.618674 4.608907 4.791371 41 H 3.912084 3.807965 2.725404 3.871012 3.832889 42 H 5.364061 6.109146 5.433950 6.185397 6.093427 43 H 4.888705 5.066583 4.698411 5.102203 5.371357 44 H 2.733959 1.090363 2.190382 2.808222 4.226980 45 H 3.309099 1.090307 2.180495 2.761522 4.198543 46 H 6.022442 4.220367 2.781442 2.169427 1.092046 47 H 6.795291 4.715437 3.510892 2.171612 1.092336 48 H 5.800541 4.242497 2.825117 2.174115 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431348 0.000000 18 C 2.226548 1.365983 0.000000 19 C 7.734825 6.613502 5.702109 0.000000 20 C 3.596545 2.537461 1.474660 4.227530 0.000000 21 C 4.716742 3.034806 2.503492 3.719566 1.400263 22 C 5.972745 4.411579 3.775387 2.453556 2.420849 23 C 6.316373 5.202567 4.266684 1.435432 2.792098 24 C 5.538562 4.939169 3.764767 2.453785 2.420985 25 C 4.156005 3.756484 2.486863 3.720078 1.399884 26 C 3.866767 6.243616 5.748478 10.257944 6.749168 27 C 4.882134 7.241059 6.554743 10.497521 7.363609 28 C 6.137824 8.534942 7.908809 11.833383 8.745165 29 C 6.585814 8.991816 8.551264 12.878865 9.538897 30 C 5.874397 8.214794 7.955373 12.693160 9.079593 31 C 4.528070 6.849074 6.598298 11.450442 7.747019 32 H 6.811363 8.020947 7.116658 8.888067 7.194640 33 H 5.698324 7.610974 7.193158 11.230793 8.048072 34 H 2.452773 4.195174 3.175067 7.071306 3.771700 35 H 2.120056 4.267445 4.329007 9.789685 5.698865 36 H 3.489764 1.079781 2.208760 6.611150 2.939981 37 H 4.822537 2.753735 2.729142 4.584759 2.161153 38 H 6.859293 5.077142 4.648548 2.675396 3.403662 39 H 6.180109 5.875492 4.633381 2.675757 3.403978 40 H 3.778997 4.022871 2.686593 4.593566 2.150997 41 H 4.903906 7.143391 6.283139 9.739629 6.904997 42 H 7.650984 10.059594 9.629094 13.897511 10.610794 43 H 6.518050 8.774004 8.654966 13.584883 9.854234 44 H 3.357396 5.098028 4.951856 9.786197 6.059128 45 H 2.579584 3.932262 3.508878 8.028042 4.422379 46 H 2.771795 4.805381 4.203075 8.592814 5.104261 47 H 2.697131 4.499930 4.416926 9.470376 5.612631 48 H 3.440369 5.716038 5.412923 10.251445 6.539448 21 22 23 24 25 21 C 0.000000 22 C 1.385582 0.000000 23 C 2.407626 1.399713 0.000000 24 C 2.789291 2.426772 1.399159 0.000000 25 C 2.414473 2.789210 2.407554 1.386097 0.000000 26 C 8.005316 9.041725 8.997305 7.904100 6.702107 27 C 8.678381 9.580523 9.336949 8.131175 7.056134 28 C 10.061602 10.963843 10.697489 9.471583 8.420966 29 C 10.817807 11.819700 11.680236 10.509850 9.377782 30 C 10.293253 11.395663 11.418810 10.342579 9.120926 31 C 8.936773 10.063619 10.146952 9.121359 7.867304 32 H 7.952476 8.384808 8.107968 7.359225 6.872352 33 H 9.045118 10.002582 10.064067 9.179226 8.132646 34 H 5.091109 5.977712 5.817608 4.708527 3.526135 35 H 6.792837 8.060925 8.385376 7.534625 6.162481 36 H 2.942786 4.261972 5.272171 5.281171 4.281009 37 H 1.084403 2.133414 3.385710 3.873457 3.402047 38 H 2.146838 1.083870 2.157620 3.408554 3.873055 39 H 3.873277 3.408665 2.157052 1.083994 2.147629 40 H 3.395779 3.872766 3.390736 2.142411 1.083573 41 H 8.238526 9.025772 8.650242 7.391662 6.418407 42 H 11.895807 12.886554 12.719082 11.529051 10.418910 43 H 11.020853 12.175415 12.281932 11.252074 9.997707 44 H 6.996191 8.148037 8.468063 7.716263 6.492607 45 H 5.340470 6.427576 6.722929 6.022689 4.850301 46 H 6.462906 7.450433 7.321230 6.161778 4.930030 47 H 6.817763 7.975742 8.119150 7.146949 5.830304 48 H 7.844858 8.947332 8.939644 7.826541 6.544229 26 27 28 29 30 26 C 0.000000 27 C 1.393740 0.000000 28 C 2.405794 1.385325 0.000000 29 C 2.825230 2.428921 1.384940 0.000000 30 C 2.443032 2.785976 2.380724 1.390404 0.000000 31 C 1.394906 2.378967 2.720490 2.394065 1.384296 32 H 5.560946 5.494537 6.272745 7.040271 7.093285 33 H 3.049294 3.542319 3.917373 3.899681 3.446641 34 H 3.196738 3.609160 4.993520 5.876999 5.634913 35 H 2.758659 4.040315 4.998899 5.056031 4.099815 36 H 7.297408 8.316332 9.605191 10.031763 9.210326 37 H 8.303991 9.117787 10.486621 11.128430 10.479529 38 H 10.013003 10.596649 11.980839 12.806533 12.336745 39 H 8.131148 8.173759 9.461110 10.592193 10.566565 40 H 5.897829 6.136968 7.480076 8.485854 8.320078 41 H 2.146006 1.081629 2.146027 3.402922 3.867499 42 H 3.908206 3.404892 2.147686 1.083158 2.162235 43 H 3.410132 3.868873 3.377270 2.162227 1.083389 44 H 2.752445 3.992679 4.928206 4.987440 4.058764 45 H 3.461395 4.469407 5.690339 6.121785 5.430938 46 H 3.331614 3.677365 4.769454 5.474951 5.247278 47 H 4.010102 4.742717 5.666359 5.989654 5.425339 48 H 2.668741 3.205908 3.956424 4.270441 3.874991 31 32 33 34 35 31 C 0.000000 32 H 6.401394 0.000000 33 H 2.984509 4.162660 0.000000 34 H 4.434747 5.024060 4.938482 0.000000 35 H 2.824164 7.125493 4.718760 3.490744 0.000000 36 H 7.846952 8.835377 8.540445 5.235426 5.212598 37 H 9.100886 8.411036 9.217425 5.621608 6.805476 38 H 10.990065 9.131231 10.834360 6.998453 8.927555 39 H 9.421825 7.406429 9.458816 4.995213 8.072303 40 H 7.124486 6.519833 7.560454 2.751620 5.624243 41 H 3.367015 5.156130 4.124825 3.169581 4.522720 42 H 3.386791 7.799030 4.661770 6.930416 6.063320 43 H 2.135578 7.885890 3.963045 6.556464 4.572511 44 H 2.821449 5.160908 2.696717 3.633586 2.562814 45 H 4.113748 4.605110 3.796935 2.539848 3.069470 46 H 4.258133 7.389360 6.178974 2.648348 3.061357 47 H 4.432614 8.586187 6.758326 3.889198 2.512745 48 H 3.076296 7.834144 5.640542 3.743672 2.474086 36 37 38 39 40 36 H 0.000000 37 H 2.337207 0.000000 38 H 4.727035 2.457407 0.000000 39 H 6.291466 4.957410 4.303549 0.000000 40 H 4.747138 4.298183 4.956619 2.472077 0.000000 41 H 8.219153 8.789458 10.064242 7.331738 5.454452 42 H 11.095658 12.211497 13.877891 11.570622 9.507274 43 H 9.720540 11.123418 13.084706 11.528462 9.238412 44 H 5.988589 6.999795 8.944166 8.240782 6.075267 45 H 4.838140 5.446319 7.239550 6.597208 4.560273 46 H 5.816017 6.899948 8.477290 6.383345 4.042937 47 H 5.391596 7.007630 8.909433 7.558344 5.159788 48 H 6.713645 8.126082 9.937700 8.087961 5.702128 41 42 43 44 45 41 H 0.000000 42 H 4.287917 0.000000 43 H 4.950480 2.518522 0.000000 44 H 4.475503 5.984383 4.538553 0.000000 45 H 4.538858 7.176967 6.087389 1.771917 0.000000 46 H 3.517079 6.434767 6.081753 4.762033 4.411335 47 H 4.911560 6.909058 6.005796 4.907264 4.852744 48 H 3.564179 5.171607 4.573058 4.424097 4.756215 46 47 48 46 H 0.000000 47 H 1.775970 0.000000 48 H 1.774641 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318629 0.0729999 0.0655515 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5137195653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4712641729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000633 0.000090 -0.000148 Rot= 1.000000 -0.000003 0.000020 -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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2406 74. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738084 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 0.000002998 0.000022775 0.000007991 2 9 0.000002128 -0.000007428 -0.000000475 3 9 0.000003459 -0.000002352 -0.000002678 4 8 -0.000007624 0.000000062 -0.000002876 5 7 -0.000023805 0.000010468 -0.000025832 6 7 0.000004792 0.000030808 -0.000015125 7 7 0.000011480 0.000002325 0.000003714 8 7 -0.000011856 -0.000011558 0.000017046 9 7 0.000037388 0.000037141 0.000008303 10 6 0.000038034 -0.000022101 0.000025455 11 6 -0.000011810 -0.000007400 0.000006517 12 6 -0.000010915 -0.000023833 0.000001813 13 6 0.000012268 0.000027059 -0.000023656 14 6 -0.000036694 -0.000031725 -0.000009107 15 6 0.000023304 0.000007427 0.000004702 16 6 0.000003240 0.000009423 -0.000015445 17 6 0.000000991 -0.000004813 -0.000019073 18 6 0.000009870 0.000004769 0.000007903 19 6 -0.000061719 -0.000086303 -0.000009133 20 6 0.000007771 0.000000921 0.000002585 21 6 -0.000004850 -0.000005502 -0.000024687 22 6 0.000030378 -0.000009035 0.000007815 23 6 0.000014100 0.000040564 -0.000000646 24 6 0.000014203 -0.000006493 0.000018837 25 6 -0.000026963 0.000010071 0.000001644 26 6 -0.000023067 0.000000117 0.000008101 27 6 -0.000003225 0.000008043 -0.000007911 28 6 0.000002815 -0.000000683 0.000012340 29 6 -0.000009305 -0.000003991 0.000003906 30 6 -0.000000826 0.000004378 -0.000008477 31 6 0.000010702 0.000002840 0.000025353 32 1 0.000006467 0.000000433 -0.000002315 33 1 -0.000007380 -0.000005459 0.000004225 34 1 0.000016404 -0.000003133 0.000008823 35 1 0.000002022 0.000004242 -0.000002729 36 1 -0.000000033 0.000000093 -0.000003108 37 1 0.000001519 -0.000003150 -0.000002986 38 1 0.000005899 -0.000001001 -0.000006197 39 1 -0.000007087 0.000002035 0.000003612 40 1 -0.000007666 -0.000000724 0.000000630 41 1 0.000002408 -0.000004376 -0.000003433 42 1 -0.000000757 0.000002155 -0.000001283 43 1 0.000003374 0.000001521 0.000000018 44 1 0.000006503 0.000004889 -0.000003791 45 1 0.000003599 0.000002484 0.000003729 46 1 -0.000009977 -0.000004352 -0.000006179 47 1 -0.000009002 0.000001380 0.000002350 48 1 -0.000003552 0.000006988 0.000009730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086303 RMS 0.000015677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000094223 RMS 0.000009989 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= -5.02D-07 DEPred=-7.02D-07 R= 7.16D-01 Trust test= 7.16D-01 RLast= 7.97D-03 DXMaxT set to 1.26D-01 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00239 0.00297 0.00388 0.00757 0.00899 Eigenvalues --- 0.01081 0.01105 0.01292 0.01584 0.01614 Eigenvalues --- 0.01774 0.01797 0.01957 0.02098 0.02100 Eigenvalues --- 0.02122 0.02159 0.02166 0.02189 0.02192 Eigenvalues --- 0.02206 0.02210 0.02217 0.02221 0.02224 Eigenvalues --- 0.02243 0.02252 0.02260 0.02271 0.02277 Eigenvalues --- 0.02316 0.02380 0.02458 0.02523 0.02562 Eigenvalues --- 0.02912 0.04209 0.04424 0.04779 0.05095 Eigenvalues --- 0.05394 0.05551 0.05618 0.05731 0.05920 Eigenvalues --- 0.06901 0.08061 0.08399 0.09484 0.12650 Eigenvalues --- 0.15544 0.15660 0.15945 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16025 0.16098 0.16430 0.17588 Eigenvalues --- 0.18636 0.19187 0.20708 0.22017 0.22178 Eigenvalues --- 0.22434 0.22844 0.23243 0.23448 0.23668 Eigenvalues --- 0.23828 0.24494 0.24690 0.24939 0.24983 Eigenvalues --- 0.25012 0.25036 0.25195 0.25555 0.25895 Eigenvalues --- 0.26433 0.27957 0.28937 0.29539 0.30545 Eigenvalues --- 0.30902 0.32765 0.33768 0.34477 0.34505 Eigenvalues --- 0.34591 0.34642 0.34809 0.35011 0.35252 Eigenvalues --- 0.35389 0.35503 0.35521 0.35554 0.35567 Eigenvalues --- 0.35607 0.35799 0.35898 0.36045 0.36329 Eigenvalues --- 0.38365 0.40012 0.40083 0.41972 0.42596 Eigenvalues --- 0.43140 0.43505 0.44398 0.45857 0.46386 Eigenvalues --- 0.46800 0.46895 0.47007 0.47215 0.47554 Eigenvalues --- 0.47859 0.48225 0.48729 0.50360 0.52199 Eigenvalues --- 0.52798 0.53667 0.53999 0.56130 0.59856 Eigenvalues --- 0.64075 0.65243 1.27939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.47694912D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79855 0.18902 -0.00100 -0.00172 0.01514 Iteration 1 RMS(Cart)= 0.00183816 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000134 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 3.27539 0.00000 0.00000 -0.00005 -0.00005 3.27535 R2 3.24660 0.00000 0.00001 -0.00003 -0.00003 3.24657 R3 2.55986 0.00000 0.00000 -0.00002 -0.00002 2.55984 R4 2.54147 0.00001 0.00000 0.00001 0.00002 2.54149 R5 2.65407 0.00001 -0.00001 0.00006 0.00005 2.65412 R6 1.84113 0.00001 -0.00001 0.00007 0.00005 1.84119 R7 2.55556 0.00002 0.00002 -0.00006 -0.00004 2.55552 R8 2.54014 -0.00002 -0.00001 0.00000 -0.00001 2.54013 R9 2.73565 0.00001 -0.00001 0.00008 0.00007 2.73571 R10 2.49456 0.00000 0.00000 -0.00001 0.00000 2.49455 R11 2.56892 0.00001 -0.00001 0.00006 0.00005 2.56897 R12 2.49729 0.00003 0.00000 0.00002 0.00003 2.49732 R13 2.46221 0.00002 -0.00002 0.00008 0.00007 2.46228 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19181 0.00002 -0.00001 0.00005 0.00004 2.19184 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00001 -0.00002 -0.00001 2.04179 R18 2.93583 0.00000 -0.00002 0.00008 0.00005 2.93588 R19 2.06049 0.00000 0.00002 -0.00007 -0.00005 2.06043 R20 2.06038 0.00000 0.00001 -0.00003 -0.00002 2.06036 R21 2.95511 0.00002 -0.00006 0.00026 0.00020 2.95531 R22 2.88423 -0.00002 -0.00003 0.00003 0.00000 2.88423 R23 2.90179 -0.00001 0.00000 -0.00002 -0.00002 2.90178 R24 2.84691 0.00000 0.00000 -0.00002 -0.00002 2.84689 R25 2.06381 0.00000 0.00002 -0.00006 -0.00004 2.06376 R26 2.06367 0.00000 0.00000 0.00000 0.00000 2.06366 R27 2.06422 0.00001 0.00001 -0.00003 -0.00002 2.06420 R28 2.06412 -0.00001 0.00000 -0.00001 -0.00001 2.06411 R29 2.58133 0.00000 0.00000 0.00001 0.00001 2.58134 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78670 0.00001 -0.00001 0.00006 0.00005 2.78675 R32 2.71257 0.00000 0.00002 -0.00008 -0.00006 2.71252 R33 2.64611 -0.00001 -0.00002 0.00006 0.00004 2.64615 R34 2.64540 -0.00002 -0.00003 0.00007 0.00004 2.64544 R35 2.61837 0.00002 0.00001 0.00001 0.00002 2.61839 R36 2.04923 0.00000 0.00001 -0.00003 -0.00003 2.04920 R37 2.64507 -0.00002 -0.00003 0.00006 0.00003 2.64510 R38 2.04822 -0.00001 0.00000 -0.00001 -0.00001 2.04820 R39 2.64403 -0.00001 -0.00001 0.00003 0.00002 2.64404 R40 2.61934 0.00002 0.00001 0.00001 0.00002 2.61936 R41 2.04845 -0.00001 0.00000 -0.00001 -0.00001 2.04844 R42 2.04766 0.00000 0.00000 -0.00002 -0.00002 2.04764 R43 2.63379 0.00000 0.00000 0.00002 0.00001 2.63380 R44 2.63599 -0.00002 0.00000 -0.00003 -0.00003 2.63596 R45 2.61788 -0.00001 -0.00001 0.00001 0.00000 2.61788 R46 2.04398 0.00000 0.00000 0.00002 0.00002 2.04400 R47 2.61716 0.00000 -0.00001 0.00004 0.00003 2.61719 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 2.61594 0.00001 0.00000 0.00001 0.00001 2.61595 R51 2.04731 0.00000 0.00000 -0.00002 -0.00001 2.04730 A1 1.56335 0.00000 0.00000 -0.00001 -0.00001 1.56333 A2 1.86041 0.00003 -0.00001 0.00019 0.00018 1.86059 A3 1.91283 -0.00002 -0.00002 0.00006 0.00003 1.91287 A4 2.11296 0.00001 0.00001 0.00000 0.00001 2.11297 A5 2.25552 0.00001 0.00001 -0.00003 -0.00002 2.25550 A6 1.78832 0.00003 0.00003 -0.00004 -0.00001 1.78830 A7 1.78570 0.00001 0.00002 -0.00005 -0.00004 1.78566 A8 1.95766 0.00001 0.00002 -0.00004 -0.00002 1.95763 A9 2.00899 -0.00003 -0.00003 0.00004 0.00002 2.00901 A10 2.12270 0.00002 0.00002 -0.00004 -0.00002 2.12268 A11 2.15147 0.00001 0.00000 0.00000 0.00000 2.15147 A12 1.92892 0.00000 0.00001 -0.00001 0.00000 1.92892 A13 2.14446 -0.00001 0.00002 -0.00011 -0.00009 2.14436 A14 2.20978 0.00001 -0.00002 0.00012 0.00009 2.20988 A15 1.95444 0.00001 0.00003 -0.00008 -0.00005 1.95439 A16 1.90077 -0.00001 -0.00001 -0.00008 -0.00009 1.90068 A17 1.86026 0.00000 -0.00005 0.00019 0.00014 1.86040 A18 1.93137 0.00000 0.00000 0.00002 0.00001 1.93138 A19 1.91783 0.00000 -0.00001 0.00007 0.00006 1.91789 A20 1.89705 0.00000 0.00004 -0.00011 -0.00007 1.89698 A21 1.91353 0.00000 0.00000 -0.00001 -0.00002 1.91351 A22 1.92948 0.00001 0.00000 0.00010 0.00010 1.92958 A23 1.86960 0.00000 -0.00002 0.00011 0.00009 1.86970 A24 1.91501 0.00000 -0.00001 0.00001 0.00000 1.91501 A25 1.90811 0.00000 0.00005 -0.00019 -0.00014 1.90797 A26 1.92752 -0.00001 -0.00001 -0.00002 -0.00004 1.92749 A27 1.94412 0.00000 0.00002 -0.00001 0.00001 1.94413 A28 1.92679 0.00001 0.00005 -0.00018 -0.00013 1.92665 A29 1.88494 -0.00001 -0.00006 0.00010 0.00004 1.88498 A30 1.91468 0.00000 -0.00006 0.00026 0.00020 1.91488 A31 1.90223 0.00000 0.00002 -0.00009 -0.00006 1.90217 A32 1.88990 0.00000 0.00003 -0.00009 -0.00007 1.88984 A33 1.92266 0.00002 -0.00002 0.00019 0.00017 1.92284 A34 1.92538 -0.00001 0.00002 -0.00011 -0.00009 1.92529 A35 1.92889 -0.00001 0.00001 -0.00012 -0.00011 1.92878 A36 1.89868 0.00000 0.00000 0.00001 0.00000 1.89868 A37 1.89666 0.00000 -0.00001 0.00005 0.00004 1.89670 A38 1.89083 0.00001 0.00000 -0.00002 -0.00002 1.89081 A39 1.98476 -0.00001 -0.00001 0.00003 0.00002 1.98479 A40 2.14638 -0.00002 -0.00004 0.00011 0.00007 2.14645 A41 2.15194 0.00003 0.00004 -0.00014 -0.00010 2.15185 A42 1.92591 0.00001 0.00000 0.00004 0.00004 1.92595 A43 2.10980 -0.00001 0.00001 -0.00008 -0.00007 2.10973 A44 2.24727 0.00000 -0.00001 0.00004 0.00003 2.24729 A45 1.99299 -0.00001 -0.00001 -0.00001 -0.00002 1.99297 A46 2.08175 0.00001 0.00001 0.00001 0.00002 2.08177 A47 2.20840 0.00000 0.00001 0.00000 0.00001 2.20840 A48 2.11329 0.00001 0.00001 0.00001 0.00002 2.11330 A49 2.09044 0.00000 0.00001 -0.00001 -0.00001 2.09043 A50 2.07946 -0.00001 -0.00001 0.00000 -0.00001 2.07945 A51 2.10627 0.00001 0.00001 0.00000 0.00001 2.10627 A52 2.10028 -0.00001 -0.00002 0.00005 0.00003 2.10031 A53 2.07649 0.00000 0.00001 -0.00004 -0.00003 2.07646 A54 2.08792 0.00000 0.00002 -0.00005 -0.00003 2.08789 A55 2.09921 0.00000 0.00002 -0.00004 -0.00003 2.09918 A56 2.09601 -0.00001 -0.00003 0.00009 0.00006 2.09607 A57 2.09183 0.00000 0.00001 -0.00005 -0.00003 2.09180 A58 2.09283 0.00001 0.00002 -0.00005 -0.00003 2.09280 A59 2.09851 -0.00001 -0.00004 0.00010 0.00006 2.09858 A60 2.08787 0.00000 0.00003 -0.00008 -0.00005 2.08781 A61 2.09573 0.00000 -0.00003 0.00009 0.00006 2.09579 A62 2.09958 0.00000 0.00001 -0.00002 -0.00001 2.09957 A63 2.10629 0.00001 0.00000 0.00003 0.00003 2.10632 A64 2.08532 -0.00001 -0.00001 0.00001 0.00000 2.08532 A65 2.09155 0.00000 0.00002 -0.00004 -0.00003 2.09152 A66 2.09924 0.00000 -0.00001 0.00004 0.00003 2.09927 A67 2.13977 -0.00001 0.00000 -0.00001 -0.00001 2.13976 A68 2.04376 0.00001 0.00001 -0.00004 -0.00002 2.04374 A69 2.09303 0.00000 -0.00001 0.00003 0.00002 2.09305 A70 2.08881 0.00000 0.00000 0.00002 0.00002 2.08883 A71 2.10133 0.00000 0.00001 -0.00005 -0.00004 2.10129 A72 2.06889 0.00000 0.00000 -0.00001 -0.00001 2.06888 A73 2.07603 0.00000 -0.00001 0.00006 0.00004 2.07607 A74 2.13826 0.00000 0.00001 -0.00004 -0.00003 2.13823 A75 2.06199 0.00000 -0.00001 0.00004 0.00003 2.06202 A76 2.10256 0.00000 0.00000 -0.00001 0.00000 2.10255 A77 2.11863 0.00000 0.00001 -0.00003 -0.00002 2.11861 A78 2.08164 0.00000 0.00001 -0.00004 -0.00003 2.08161 A79 2.11830 0.00000 0.00000 -0.00002 -0.00002 2.11827 A80 2.08325 0.00000 -0.00001 0.00006 0.00005 2.08330 A81 2.08376 0.00000 0.00001 -0.00006 -0.00005 2.08371 A82 2.05169 0.00001 0.00000 0.00001 0.00001 2.05171 A83 2.14769 0.00000 -0.00002 0.00005 0.00003 2.14772 A84 3.14137 0.00001 0.00014 0.00017 0.00032 3.14168 A85 3.14332 -0.00009 -0.00050 -0.00299 -0.00348 3.13984 D1 0.00047 -0.00001 -0.00030 0.00049 0.00018 0.00065 D2 3.12751 -0.00001 -0.00021 0.00032 0.00010 3.12762 D3 0.00789 0.00001 0.00031 -0.00051 -0.00020 0.00769 D4 -3.11322 0.00000 0.00010 -0.00010 0.00000 -3.11322 D5 1.26418 0.00000 -0.00019 0.00069 0.00050 1.26467 D6 -0.84929 -0.00001 -0.00017 0.00061 0.00044 -0.84884 D7 -2.95030 -0.00001 -0.00014 0.00052 0.00038 -2.94992 D8 0.00516 -0.00001 0.00003 -0.00026 -0.00023 0.00493 D9 3.08674 0.00000 -0.00008 0.00021 0.00013 3.08688 D10 -0.00614 0.00000 -0.00003 0.00023 0.00020 -0.00595 D11 -3.14020 0.00000 -0.00004 0.00022 0.00018 -3.14002 D12 -3.08137 0.00000 0.00009 -0.00029 -0.00021 -3.08158 D13 0.06776 0.00000 0.00008 -0.00030 -0.00022 0.06754 D14 -1.58315 0.00000 -0.00009 0.00048 0.00039 -1.58276 D15 2.55832 0.00000 -0.00010 0.00057 0.00047 2.55878 D16 0.51461 0.00000 -0.00011 0.00064 0.00052 0.51513 D17 1.48544 0.00000 -0.00022 0.00105 0.00083 1.48627 D18 -0.65628 0.00000 -0.00023 0.00114 0.00091 -0.65537 D19 -2.69999 0.00000 -0.00025 0.00121 0.00096 -2.69903 D20 -0.00270 0.00001 -0.00002 0.00021 0.00020 -0.00250 D21 3.13197 0.00000 -0.00003 0.00014 0.00011 3.13209 D22 -0.00081 0.00000 0.00000 -0.00009 -0.00009 -0.00090 D23 -3.13535 0.00000 0.00001 -0.00001 0.00000 -3.13536 D24 0.00413 0.00000 0.00002 -0.00009 -0.00007 0.00406 D25 3.13784 0.00000 0.00003 -0.00008 -0.00006 3.13778 D26 -0.00870 0.00001 0.00021 -0.00032 -0.00011 -0.00882 D27 -3.13570 0.00001 0.00012 -0.00015 -0.00003 -3.13573 D28 0.01519 0.00000 0.00004 -0.00009 -0.00005 0.01514 D29 -3.13618 0.00000 -0.00008 0.00011 0.00003 -3.13614 D30 0.95186 0.00000 -0.00040 0.00179 0.00139 0.95325 D31 3.07404 0.00001 -0.00041 0.00192 0.00150 3.07554 D32 -1.09285 0.00000 -0.00040 0.00177 0.00137 -1.09147 D33 3.07611 -0.00001 -0.00039 0.00164 0.00125 3.07736 D34 -1.08490 0.00001 -0.00040 0.00176 0.00137 -1.08354 D35 1.03140 0.00000 -0.00039 0.00162 0.00123 1.03263 D36 -1.11199 0.00000 -0.00035 0.00156 0.00121 -1.11077 D37 1.01019 0.00001 -0.00036 0.00169 0.00132 1.01152 D38 3.12649 0.00000 -0.00035 0.00154 0.00119 3.12769 D39 -1.04268 0.00000 -0.00007 0.00018 0.00011 -1.04257 D40 1.08901 0.00001 -0.00010 0.00038 0.00028 1.08930 D41 -3.13099 0.00000 -0.00007 0.00023 0.00015 -3.13083 D42 3.12792 0.00000 -0.00005 0.00012 0.00007 3.12798 D43 -1.02357 0.00000 -0.00008 0.00032 0.00024 -1.02333 D44 1.03961 0.00000 -0.00006 0.00017 0.00011 1.03972 D45 1.02334 0.00000 -0.00010 0.00036 0.00026 1.02360 D46 -3.12815 0.00001 -0.00013 0.00057 0.00043 -3.12772 D47 -1.06497 0.00000 -0.00011 0.00041 0.00030 -1.06466 D48 -0.02858 0.00000 -0.00012 -0.00009 -0.00021 -0.02879 D49 -3.13847 0.00000 -0.00009 -0.00012 -0.00022 -3.13869 D50 2.04364 0.00000 -0.00011 -0.00014 -0.00025 2.04339 D51 -1.06624 0.00000 -0.00008 -0.00018 -0.00026 -1.06651 D52 -2.13084 -0.00001 -0.00010 -0.00026 -0.00036 -2.13120 D53 1.04246 -0.00001 -0.00007 -0.00030 -0.00037 1.04208 D54 1.00664 0.00001 -0.00005 0.00041 0.00036 1.00700 D55 3.10305 0.00001 -0.00006 0.00048 0.00042 3.10347 D56 -1.08950 0.00000 -0.00004 0.00030 0.00027 -1.08923 D57 -1.13203 0.00000 -0.00009 0.00046 0.00038 -1.13165 D58 0.96438 0.00000 -0.00009 0.00053 0.00044 0.96481 D59 3.05502 -0.00001 -0.00007 0.00035 0.00029 3.05530 D60 3.08467 0.00000 -0.00010 0.00048 0.00037 3.08504 D61 -1.10211 0.00000 -0.00011 0.00054 0.00043 -1.10168 D62 0.98853 -0.00001 -0.00008 0.00036 0.00028 0.98881 D63 2.37218 -0.00001 0.00017 -0.00156 -0.00139 2.37080 D64 -0.78534 -0.00001 0.00027 -0.00174 -0.00147 -0.78682 D65 -1.76207 0.00000 0.00019 -0.00151 -0.00132 -1.76340 D66 1.36359 0.00000 0.00029 -0.00170 -0.00141 1.36218 D67 0.31204 0.00000 0.00020 -0.00152 -0.00132 0.31072 D68 -2.84549 0.00000 0.00030 -0.00171 -0.00141 -2.84690 D69 -0.01453 -0.00001 -0.00026 0.00045 0.00018 -0.01435 D70 3.13767 0.00000 -0.00014 0.00023 0.00009 3.13776 D71 3.10451 0.00000 -0.00004 0.00000 -0.00004 3.10448 D72 -0.02647 0.00000 0.00009 -0.00022 -0.00013 -0.02660 D73 2.83059 0.00001 -0.00004 0.00057 0.00053 2.83112 D74 -0.30873 0.00000 -0.00006 0.00059 0.00053 -0.30820 D75 -0.32209 0.00000 -0.00018 0.00080 0.00062 -0.32147 D76 2.82177 0.00000 -0.00019 0.00082 0.00062 2.82239 D77 3.13256 0.00000 -0.00001 0.00009 0.00008 3.13263 D78 -0.02760 0.00000 -0.00004 0.00018 0.00014 -0.02747 D79 -0.01129 0.00000 0.00000 0.00007 0.00007 -0.01122 D80 3.11174 0.00000 -0.00002 0.00015 0.00013 3.11187 D81 -3.13623 0.00000 0.00002 -0.00009 -0.00007 -3.13630 D82 -0.00113 0.00000 0.00003 -0.00012 -0.00010 -0.00123 D83 0.00759 0.00000 0.00000 -0.00007 -0.00006 0.00753 D84 -3.14050 0.00000 0.00001 -0.00010 -0.00009 -3.14059 D85 0.00735 0.00000 -0.00001 -0.00005 -0.00006 0.00729 D86 3.13922 0.00000 -0.00001 0.00003 0.00002 3.13924 D87 -3.11593 0.00000 0.00001 -0.00013 -0.00012 -3.11605 D88 0.01595 0.00000 0.00001 -0.00005 -0.00004 0.01591 D89 3.13792 0.00000 0.00003 0.00009 0.00011 3.13803 D90 0.00037 0.00000 0.00002 0.00002 0.00004 0.00041 D91 0.00603 0.00000 0.00002 0.00001 0.00003 0.00606 D92 -3.13152 0.00000 0.00002 -0.00006 -0.00004 -3.13156 D93 -3.14156 0.00000 -0.00002 -0.00008 -0.00010 3.14152 D94 0.00319 0.00000 -0.00002 -0.00003 -0.00005 0.00314 D95 -0.00402 0.00000 -0.00001 -0.00002 -0.00003 -0.00405 D96 3.14074 0.00000 -0.00001 0.00004 0.00003 3.14076 D97 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D98 -3.13510 0.00000 0.00000 0.00008 0.00007 -3.13503 D99 3.13840 0.00000 0.00000 -0.00002 -0.00001 3.13839 D100 0.00333 0.00000 0.00000 0.00002 0.00002 0.00334 D101 -3.10978 0.00000 0.00002 -0.00001 0.00001 -3.10978 D102 0.02705 0.00000 -0.00002 0.00014 0.00012 0.02717 D103 0.00180 0.00000 -0.00001 0.00003 0.00002 0.00182 D104 3.13864 0.00000 -0.00005 0.00018 0.00013 3.13877 D105 -0.02196 -0.00001 -0.00003 -0.00013 -0.00015 -0.02211 D106 3.10880 0.00000 -0.00001 0.00006 0.00004 3.10885 D107 -3.13280 0.00000 0.00000 -0.00017 -0.00017 -3.13296 D108 -0.00203 0.00000 0.00001 0.00002 0.00003 -0.00200 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13916 D110 -0.00040 0.00000 0.00000 -0.00008 -0.00008 -0.00048 D111 0.00237 0.00000 0.00004 -0.00015 -0.00012 0.00225 D112 -3.13719 0.00000 0.00004 -0.00024 -0.00019 -3.13739 D113 -3.14046 0.00000 0.00000 0.00001 0.00001 -3.14045 D114 0.00065 0.00000 0.00000 -0.00003 -0.00003 0.00062 D115 -0.00090 0.00000 -0.00001 0.00009 0.00009 -0.00082 D116 3.14020 0.00000 0.00000 0.00005 0.00005 3.14025 D117 0.00071 0.00000 0.00001 -0.00004 -0.00003 0.00068 D118 3.14120 0.00000 0.00001 -0.00002 -0.00002 3.14119 D119 -3.14039 0.00000 0.00001 0.00000 0.00000 -3.14038 D120 0.00011 0.00000 0.00001 0.00001 0.00002 0.00012 D121 3.13173 0.00000 0.00000 0.00017 0.00017 3.13190 D122 0.00078 0.00000 -0.00001 -0.00001 -0.00002 0.00075 D123 -0.00879 0.00000 0.00000 0.00015 0.00015 -0.00863 D124 -3.13974 0.00000 -0.00001 -0.00003 -0.00004 -3.13978 Item Value Threshold Converged? Maximum Force 0.000094 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.009160 0.000006 NO RMS Displacement 0.001838 0.000004 NO Predicted change in Energy=-2.272899D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993444 7.926211 6.676859 2 9 0 -2.006678 10.812351 2.836076 3 9 0 2.412259 9.469469 0.000139 4 8 0 1.073045 8.392962 4.471493 5 7 0 1.117675 11.169576 5.084183 6 7 0 2.152583 10.906559 5.913979 7 7 0 2.699403 12.551236 4.461533 8 7 0 -0.511560 7.358118 6.486248 9 7 0 3.790723 4.284258 11.978870 10 6 0 3.071927 11.759584 5.502012 11 6 0 1.463770 12.145463 4.227044 12 6 0 -0.104393 10.395929 5.145727 13 6 0 -0.064284 9.168822 4.193743 14 6 0 -1.365325 8.319624 4.372282 15 6 0 -1.374402 7.104717 3.433215 16 6 0 -1.499661 7.859107 5.800372 17 6 0 -2.209679 7.234464 8.040222 18 6 0 -0.891238 7.006478 7.765160 19 6 0 2.997766 4.744761 11.268616 20 6 0 0.109470 6.428605 8.681316 21 6 0 -0.108562 6.398543 10.064195 22 6 0 0.832722 5.843999 10.916445 23 6 0 2.017405 5.316434 10.389717 24 6 0 2.251164 5.348738 9.010593 25 6 0 1.300398 5.902091 8.167305 26 6 0 0.062771 9.652431 2.751704 27 6 0 1.188228 9.325456 1.997406 28 6 0 1.313517 9.799778 0.701858 29 6 0 0.353229 10.600481 0.106189 30 6 0 -0.775266 10.932821 0.847296 31 6 0 -0.898913 10.457885 2.141685 32 1 0 4.043228 11.816986 5.972632 33 1 0 0.793781 12.524857 3.469031 34 1 0 0.904476 7.945815 5.320570 35 1 0 -2.219757 8.957521 4.136261 36 1 0 -2.758271 7.020372 8.945283 37 1 0 -1.011728 6.825753 10.485720 38 1 0 0.658163 5.826168 11.986010 39 1 0 3.169859 4.940131 8.605537 40 1 0 1.475168 5.923382 7.098139 41 1 0 1.961452 8.705242 2.430305 42 1 0 0.485706 10.954075 -0.909029 43 1 0 -1.558563 11.556160 0.433036 44 1 0 -0.945898 11.044857 4.901612 45 1 0 -0.209332 10.061187 6.178048 46 1 0 -0.495404 6.482445 3.614044 47 1 0 -2.271180 6.503631 3.599529 48 1 0 -1.365715 7.427472 2.389747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904602 0.000000 3 F 8.728222 5.419675 0.000000 4 O 4.649498 4.244139 4.790132 0.000000 5 N 5.473330 3.865640 5.514872 2.843759 0.000000 6 N 5.995503 5.175115 6.091483 3.092627 1.352322 7 N 7.662051 5.273805 5.429896 4.465017 2.190556 8 N 2.553197 5.243172 7.421329 2.764256 4.375775 9 N 9.348800 12.641856 13.125417 8.979307 10.103935 10 C 7.270745 5.813492 5.995865 4.048659 2.083696 11 C 6.608361 3.969382 5.091886 3.780699 1.344181 12 C 4.097620 3.021023 5.802495 2.419262 1.447677 13 C 4.036078 2.883980 4.879546 1.404499 2.488559 14 C 2.848969 2.997490 5.891343 2.441488 3.846338 15 C 3.717173 3.808266 5.631773 2.954250 5.045713 16 C 1.733240 4.214945 7.179073 2.944442 4.280489 17 C 1.718011 6.318672 9.539418 4.985401 5.940923 18 C 2.539602 6.326511 8.790619 4.077866 5.343666 19 C 8.191487 11.531168 12.232917 7.950775 9.113738 20 C 3.986069 7.606717 9.482222 4.744449 6.035947 21 C 4.704292 8.679300 10.819905 6.054108 7.004780 22 C 6.078589 9.901468 11.610543 6.934867 7.903053 23 C 6.760537 10.171324 11.195845 6.736633 7.950943 24 C 6.292504 9.279275 9.909322 5.590949 7.112219 25 C 4.975497 7.966769 8.981371 4.462640 6.106180 26 C 5.265655 2.373847 3.622800 2.358938 2.975737 27 C 6.429739 3.622381 2.346928 2.646491 3.596380 28 C 7.600053 4.074787 1.344897 4.030769 4.595592 29 C 7.843828 3.614738 2.351604 4.944405 5.068399 30 C 6.924148 2.342250 3.608240 4.796033 4.646556 31 C 5.600378 1.354610 4.065347 3.685177 3.637503 32 H 8.071482 6.888297 6.621297 4.774866 3.125274 33 H 6.766149 3.343034 4.897762 4.260923 2.133168 34 H 4.127188 4.781689 5.736019 0.974314 3.239439 35 H 2.849005 2.275143 6.230985 3.357626 4.114632 36 H 2.453894 7.229550 10.618289 6.047957 6.866363 37 H 4.432339 8.683314 11.342854 6.555407 7.251191 38 H 6.777278 10.755681 12.649569 7.951637 8.740617 39 H 7.114969 9.724514 9.754063 5.780052 7.444286 40 H 4.915007 7.361416 7.989648 3.627644 5.630841 41 H 6.571994 4.511165 2.587079 2.247940 3.718598 42 H 8.877958 4.500875 2.596584 5.987844 6.030291 43 H 7.363473 2.555124 4.506564 5.765441 5.380043 44 H 4.131574 2.333613 6.146829 3.360607 2.075384 45 H 3.543757 3.868265 6.737168 2.709205 2.045976 46 H 4.207790 4.651588 5.516986 2.616357 5.170351 47 H 3.466317 4.383821 6.609569 3.938747 5.954794 48 H 4.612762 3.473823 4.914577 3.348639 5.237419 6 7 8 9 10 6 N 0.000000 7 N 2.261321 0.000000 8 N 4.473990 6.432591 0.000000 9 N 9.128049 11.226944 7.624116 0.000000 10 C 1.320061 1.359442 5.760469 9.916999 0.000000 11 C 2.203428 1.321523 5.650186 11.282910 2.088208 12 C 2.438216 3.602047 3.345307 9.960738 3.474982 13 C 3.300521 4.376116 2.955382 9.966356 4.273106 14 C 4.630846 5.868263 2.474320 10.036393 5.727025 15 C 5.748723 6.878799 3.182722 10.376017 6.761475 16 C 4.758021 6.437445 1.302982 8.884906 6.016823 17 C 6.085600 8.073051 2.305154 7.760250 7.403687 18 C 5.282268 7.385864 1.379646 6.861967 6.589426 19 C 8.206963 10.361779 6.481979 1.159873 9.081133 20 C 5.646640 7.874067 2.463331 5.387366 6.877751 21 C 6.531408 8.782376 3.726245 4.831211 7.724622 22 C 7.238523 9.494072 4.870964 3.508747 8.326120 23 C 7.162403 9.378211 5.079489 2.595275 8.155726 24 C 6.363028 8.530583 4.247655 3.509135 7.354098 25 C 5.554134 7.739579 2.868651 4.831887 6.674753 26 C 3.992510 4.275326 4.420469 11.307321 4.589042 27 C 4.332368 4.331423 5.187427 11.481128 4.664286 28 C 5.393997 4.860694 6.538484 12.795644 5.474881 29 C 6.087839 5.317799 7.208739 13.880619 6.152214 30 C 5.851860 5.268329 6.681753 13.746403 6.095146 31 C 4.872694 4.765678 5.351059 12.525038 5.362256 32 H 2.099251 2.151374 6.394638 9.637461 1.080835 33 H 3.231563 2.148755 6.123945 12.219104 3.147793 34 H 3.267401 5.016932 1.925967 8.128370 4.390398 35 H 5.106505 6.100715 3.316394 10.930315 6.141559 36 H 6.957567 8.971102 3.347930 7.718698 8.264832 37 H 6.896859 9.101894 4.065632 5.634911 8.115188 38 H 8.056875 10.296162 5.827736 3.491485 9.114489 39 H 6.624017 8.678883 4.887831 3.492136 7.493090 40 H 5.166545 7.237326 2.525859 5.645357 6.257676 41 H 4.125326 4.411590 4.937733 10.680189 4.471861 42 H 7.023829 6.024475 8.283451 14.883129 6.959800 43 H 6.650964 5.945522 7.440507 14.656115 6.868576 44 H 3.262606 3.968761 4.036306 10.873310 4.124831 45 H 2.522505 4.196130 2.737318 9.111690 3.756094 46 H 5.645735 6.910517 3.002768 9.652628 6.643679 47 H 6.656736 7.875485 3.487055 10.577601 7.732611 48 H 6.074758 6.860789 4.185178 11.332252 6.938735 11 12 13 14 15 11 C 0.000000 12 C 2.522694 0.000000 13 C 3.346110 1.553601 0.000000 14 C 4.760454 2.549355 1.563880 0.000000 15 C 5.839050 3.921441 2.560340 1.535554 0.000000 16 C 5.443357 2.968299 2.521293 1.506507 2.487614 17 C 7.221666 4.775478 4.810391 3.917179 4.683912 18 C 6.668845 4.355334 4.256126 3.668887 4.359914 19 C 10.329921 8.890943 8.888323 8.909300 9.277864 20 C 7.372729 5.318438 5.260921 4.931404 5.495596 21 C 8.340963 6.338016 6.491426 6.137417 6.787557 22 C 9.211664 7.409415 7.553395 7.333907 7.903134 23 C 9.215242 7.602811 7.587122 7.528050 7.943251 24 C 8.348522 6.779380 6.569352 6.589316 6.880069 25 C 7.384582 5.594457 5.321943 5.229985 5.568884 26 C 3.217862 2.512386 1.526269 2.538130 3.003460 27 C 3.605503 3.567732 2.533222 3.629375 3.682431 28 C 4.236951 4.702536 3.806534 4.779023 4.684931 29 C 4.538911 5.064405 4.351099 5.133739 5.125834 30 C 4.231605 4.383473 3.849142 4.427470 4.658360 31 C 3.574761 3.107953 2.563052 3.124942 3.624620 32 H 3.131864 4.461607 5.200853 6.636648 7.616090 33 H 1.080467 2.854883 3.538990 4.812648 5.837826 34 H 4.375574 2.655456 1.924572 2.488167 3.076172 35 H 4.872329 2.750055 2.166568 1.092096 2.154479 36 H 8.145794 5.733592 5.869458 4.953856 5.683757 37 H 8.578953 6.487291 6.780605 6.303238 7.067332 38 H 10.039126 8.261578 8.509682 8.263212 8.883485 39 H 8.602253 7.242703 6.914147 7.064652 7.217247 40 H 6.852562 5.129386 4.619340 4.608760 4.790331 41 H 3.912938 3.807842 2.725477 3.871359 3.833462 42 H 5.362393 6.108995 5.433958 6.185377 6.093656 43 H 4.886335 5.066577 4.698422 5.101977 5.371251 44 H 2.733656 1.090335 2.190395 2.807669 4.226642 45 H 3.309063 1.090298 2.180555 2.762272 4.199072 46 H 6.023613 4.220700 2.781823 2.169542 1.092044 47 H 6.795138 4.715472 3.510943 2.171532 1.092326 48 H 5.800094 4.242417 2.824965 2.174024 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431303 0.000000 18 C 2.226556 1.365988 0.000000 19 C 7.734837 6.613518 5.702097 0.000000 20 C 3.596593 2.537491 1.474685 4.227494 0.000000 21 C 4.716842 3.034785 2.503543 3.719529 1.400284 22 C 5.972845 4.411604 3.775445 2.453521 2.420879 23 C 6.316410 5.202615 4.266703 1.435403 2.792091 24 C 5.538607 4.939302 3.764824 2.453746 2.421031 25 C 4.156034 3.756595 2.486897 3.720027 1.399905 26 C 3.866727 6.243318 5.748561 10.258520 6.749484 27 C 4.882364 7.241108 6.555061 10.498216 7.364110 28 C 6.137998 8.534948 7.909090 11.834115 8.745644 29 C 6.585746 8.991520 8.551339 12.879550 9.539223 30 C 5.874132 8.214230 7.955279 12.693769 9.079790 31 C 4.527752 6.848452 6.598162 11.450973 7.747175 32 H 6.813083 8.023296 7.120611 8.897011 7.200421 33 H 5.697741 7.609521 7.193644 11.234811 8.049875 34 H 2.453080 4.195294 3.175369 7.071624 3.772079 35 H 2.119980 4.267311 4.329023 9.789810 5.698969 36 H 3.489705 1.079779 2.208776 6.611221 2.940035 37 H 4.822696 2.753651 2.729217 4.584702 2.161177 38 H 6.859385 5.077111 4.648585 2.675413 3.403673 39 H 6.180113 5.875625 4.633415 2.675775 3.404009 40 H 3.779000 4.023003 2.686613 4.593509 2.151007 41 H 4.904345 7.143717 6.283655 9.740385 6.905654 42 H 7.650919 10.059309 9.629177 13.898240 10.611133 43 H 6.517665 8.773271 8.654766 13.585473 9.854353 44 H 3.356103 5.095793 4.950899 9.786850 6.058857 45 H 2.580067 3.931849 3.509297 8.028932 4.423080 46 H 2.771959 4.805759 4.202744 8.591522 5.103530 47 H 2.697455 4.500850 4.416965 9.469441 5.612280 48 H 3.440438 5.716415 5.412711 10.250426 6.538942 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407625 1.399728 0.000000 24 C 2.789350 2.426836 1.399168 0.000000 25 C 2.414503 2.789241 2.407532 1.386107 0.000000 26 C 8.005603 9.042122 8.997817 7.904717 6.702650 27 C 8.678800 9.581032 9.337595 8.131969 7.056888 28 C 10.062011 10.964357 10.698152 9.472382 8.421700 29 C 10.818106 11.820138 11.680821 10.510537 9.378357 30 C 10.293464 11.396029 11.419309 10.343147 9.121357 31 C 8.936951 10.063941 10.147388 9.121857 7.867676 32 H 7.958503 8.391972 8.116143 7.367424 6.879367 33 H 9.046664 10.004966 10.067498 9.183113 8.135814 34 H 5.091393 5.978009 5.817948 4.708998 3.526679 35 H 6.793079 8.061175 8.385510 7.534691 6.162504 36 H 2.942719 4.261991 5.272274 5.281389 4.281191 37 H 1.084390 2.133392 3.385691 3.873505 3.402077 38 H 2.146824 1.083863 2.157664 3.408621 3.873078 39 H 3.873331 3.408736 2.157094 1.083988 2.147627 40 H 3.395801 3.872789 3.390707 2.142398 1.083565 41 H 8.239059 9.026368 8.650977 7.392581 6.419332 42 H 11.896120 12.887014 12.719700 11.529768 10.419506 43 H 11.021014 12.175750 12.282395 11.252582 9.998053 44 H 6.995830 8.148044 8.468488 7.716911 6.492969 45 H 5.341091 6.428293 6.723778 6.023665 4.851238 46 H 6.462285 7.449603 7.320077 6.160493 4.928884 47 H 6.817614 7.975373 8.118377 7.145977 5.829459 48 H 7.844507 8.946792 8.938765 7.825507 6.543327 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405815 1.385324 0.000000 29 C 2.825228 2.428912 1.384955 0.000000 30 C 2.443046 2.785980 2.380746 1.390392 0.000000 31 C 1.394889 2.378943 2.720488 2.394041 1.384303 32 H 5.559111 5.491919 6.269091 7.036414 7.090042 33 H 3.049551 3.543647 3.918344 3.899488 3.445283 34 H 3.196886 3.609341 4.993695 5.877149 5.635061 35 H 2.758592 4.040351 4.998854 5.055794 4.099470 36 H 7.297015 8.316324 9.605134 10.031360 9.209612 37 H 8.304196 9.118103 10.486923 11.128627 10.479654 38 H 10.013351 10.597084 11.981283 12.806919 12.337081 39 H 8.131860 8.174677 9.462046 10.593011 10.567244 40 H 5.898489 6.137908 7.480975 8.486540 8.320575 41 H 2.146033 1.081639 2.146009 3.402914 3.867512 42 H 3.908211 3.404893 2.147703 1.083165 2.162217 43 H 3.410151 3.868870 3.377276 2.162198 1.083383 44 H 2.752883 3.993150 4.928804 4.988113 4.059451 45 H 3.461351 4.469031 5.689996 6.121664 5.431108 46 H 3.332267 3.678430 4.770506 5.475714 5.247768 47 H 4.010121 4.743100 5.666669 5.989584 5.424967 48 H 2.668712 3.206072 3.956651 4.270525 3.874952 31 32 33 34 35 31 C 0.000000 32 H 6.399068 0.000000 33 H 2.983192 4.162692 0.000000 34 H 4.434864 5.026223 4.940452 0.000000 35 H 2.823837 7.125572 4.717255 3.490983 0.000000 36 H 7.846187 8.837677 8.538487 5.235523 5.212411 37 H 9.100991 8.416231 9.218111 5.621847 6.805836 38 H 10.990361 9.138341 10.836501 6.998690 8.927842 39 H 9.422415 7.415261 9.463483 4.995709 8.072287 40 H 7.124915 6.526581 7.564005 2.752395 5.624161 41 H 3.367009 5.154107 4.126968 3.169788 4.522879 42 H 3.386773 7.794731 4.661510 6.930577 6.063061 43 H 2.135609 7.882589 3.960954 6.556610 4.572087 44 H 2.822046 5.160876 2.696140 3.633658 2.562314 45 H 4.114015 4.605355 3.796667 2.539809 3.070632 46 H 4.258496 7.390497 6.180111 2.648272 3.061390 47 H 4.432217 8.586914 6.757675 3.889301 2.512429 48 H 3.076173 7.833362 5.640177 3.743283 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336929 0.000000 38 H 4.726962 2.457351 0.000000 39 H 6.291705 4.957452 4.303635 0.000000 40 H 4.747350 4.298212 4.956634 2.472046 0.000000 41 H 8.219459 8.789880 10.064747 7.332790 5.455630 42 H 11.095263 12.211702 13.878299 11.571481 9.507978 43 H 9.719620 11.123499 13.085025 11.529076 9.238794 44 H 5.986021 6.999103 8.944072 8.241735 6.075837 45 H 4.837482 5.446826 7.240190 6.598246 4.561308 46 H 5.816531 6.899593 8.476510 6.381840 4.041611 47 H 5.392713 7.007825 8.909156 7.557086 5.158690 48 H 6.714164 8.126018 9.937229 8.086677 5.701041 41 42 43 44 45 41 H 0.000000 42 H 4.287916 0.000000 43 H 4.950487 2.518469 0.000000 44 H 4.475918 5.985088 4.539268 0.000000 45 H 4.538333 7.176836 6.087736 1.771842 0.000000 46 H 3.518268 6.435546 6.082081 4.761973 4.411728 47 H 4.912163 6.908977 6.005210 4.906580 4.853470 48 H 3.564320 5.171712 4.572961 4.423933 4.756563 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774662 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): 0.2318880 0.0729789 0.0655454 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4639949629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4215378945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000915 0.000417 -0.000205 Rot= 1.000000 -0.000006 -0.000005 0.000027 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1640 136. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3181 2640. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738077 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008602 0.000037140 0.000012100 2 9 -0.000002304 0.000016931 0.000000455 3 9 -0.000008381 0.000003036 -0.000000459 4 8 -0.000032862 -0.000009666 0.000004341 5 7 -0.000064689 0.000010444 0.000012989 6 7 0.000029553 0.000014301 -0.000028647 7 7 -0.000005757 -0.000020661 0.000012948 8 7 -0.000023821 0.000014843 0.000003066 9 7 -0.000057159 -0.000058358 -0.000021045 10 6 0.000038991 0.000003251 0.000024258 11 6 0.000005758 -0.000013973 0.000009891 12 6 0.000014680 -0.000032889 -0.000021689 13 6 -0.000020457 0.000031665 -0.000005269 14 6 0.000014522 -0.000014600 0.000009936 15 6 0.000017469 0.000015124 0.000016683 16 6 0.000037676 -0.000043933 -0.000023457 17 6 -0.000011112 -0.000026000 -0.000011970 18 6 0.000015112 0.000012519 0.000013688 19 6 0.000110316 0.000105229 0.000034350 20 6 0.000011809 -0.000002299 0.000005164 21 6 0.000014849 -0.000002705 -0.000036244 22 6 0.000022665 -0.000017939 -0.000028908 23 6 -0.000048929 -0.000051328 0.000000544 24 6 -0.000020292 -0.000005348 0.000023906 25 6 -0.000031834 0.000021250 0.000012133 26 6 -0.000004462 -0.000025635 -0.000001198 27 6 0.000002985 -0.000000736 -0.000001851 28 6 -0.000006811 -0.000002381 0.000012500 29 6 0.000013621 -0.000000257 -0.000007160 30 6 0.000004602 -0.000002296 0.000001904 31 6 -0.000005647 -0.000008352 0.000018764 32 1 0.000007150 0.000003705 -0.000002631 33 1 -0.000000482 0.000001683 -0.000005781 34 1 -0.000000363 0.000019794 -0.000025506 35 1 0.000003786 0.000013652 -0.000008492 36 1 0.000001373 -0.000000787 0.000000703 37 1 -0.000003969 0.000005480 -0.000002017 38 1 0.000008835 -0.000006490 -0.000001295 39 1 -0.000004833 -0.000003172 0.000007095 40 1 -0.000007415 0.000005212 -0.000005465 41 1 -0.000000163 0.000002833 0.000000382 42 1 -0.000000252 0.000000012 0.000002805 43 1 -0.000002213 0.000002175 0.000001700 44 1 -0.000011783 0.000017724 -0.000017946 45 1 0.000011795 -0.000005680 0.000010313 46 1 -0.000007104 0.000003077 -0.000002438 47 1 -0.000012914 -0.000008023 0.000003354 48 1 -0.000000142 0.000002427 0.000003494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110316 RMS 0.000022167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000134343 RMS 0.000013912 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= 6.69D-08 DEPred=-2.27D-07 R=-2.94D-01 Trust test=-2.94D-01 RLast= 6.92D-03 DXMaxT set to 6.31D-02 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00191 0.00296 0.00339 0.00733 0.00901 Eigenvalues --- 0.01078 0.01103 0.01298 0.01615 0.01638 Eigenvalues --- 0.01797 0.01856 0.01987 0.02093 0.02104 Eigenvalues --- 0.02155 0.02163 0.02183 0.02192 0.02196 Eigenvalues --- 0.02209 0.02214 0.02219 0.02221 0.02242 Eigenvalues --- 0.02249 0.02252 0.02261 0.02273 0.02278 Eigenvalues --- 0.02380 0.02456 0.02504 0.02540 0.02902 Eigenvalues --- 0.03482 0.04416 0.04665 0.05079 0.05343 Eigenvalues --- 0.05533 0.05613 0.05721 0.05903 0.06307 Eigenvalues --- 0.06911 0.08203 0.08424 0.09487 0.12635 Eigenvalues --- 0.15121 0.15658 0.15948 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16025 0.16137 0.16470 0.17497 Eigenvalues --- 0.18658 0.19137 0.20545 0.22014 0.22351 Eigenvalues --- 0.22497 0.22835 0.23230 0.23467 0.23683 Eigenvalues --- 0.23945 0.24489 0.24747 0.24942 0.24977 Eigenvalues --- 0.25016 0.25036 0.25221 0.25735 0.25892 Eigenvalues --- 0.26449 0.28095 0.28929 0.29637 0.30594 Eigenvalues --- 0.31068 0.32748 0.33793 0.34503 0.34581 Eigenvalues --- 0.34603 0.34677 0.34869 0.35021 0.35262 Eigenvalues --- 0.35382 0.35502 0.35540 0.35562 0.35566 Eigenvalues --- 0.35607 0.35794 0.35901 0.36047 0.36409 Eigenvalues --- 0.38006 0.40087 0.40154 0.41989 0.42596 Eigenvalues --- 0.43174 0.43510 0.44592 0.45856 0.46469 Eigenvalues --- 0.46802 0.46958 0.47044 0.47331 0.47564 Eigenvalues --- 0.47838 0.48221 0.49365 0.50414 0.52351 Eigenvalues --- 0.52788 0.53709 0.54001 0.56200 0.60038 Eigenvalues --- 0.64003 0.65983 1.27881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.26641654D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.41226 0.52505 0.08058 -0.00037 -0.01752 Iteration 1 RMS(Cart)= 0.00042172 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27535 0.00000 0.00003 -0.00002 0.00000 3.27535 R2 3.24657 0.00000 0.00002 -0.00002 0.00000 3.24657 R3 2.55984 0.00001 0.00002 0.00000 0.00001 2.55985 R4 2.54149 -0.00001 -0.00002 0.00000 -0.00002 2.54147 R5 2.65412 -0.00004 -0.00005 0.00000 -0.00005 2.65407 R6 1.84119 -0.00003 -0.00004 0.00001 -0.00003 1.84115 R7 2.55552 0.00004 0.00003 0.00000 0.00003 2.55555 R8 2.54013 -0.00001 0.00001 -0.00001 -0.00001 2.54013 R9 2.73571 0.00000 -0.00005 0.00003 -0.00002 2.73570 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 -0.00001 -0.00004 0.00003 -0.00001 2.56897 R12 2.49732 0.00001 -0.00002 0.00002 0.00001 2.49732 R13 2.46228 -0.00002 -0.00004 0.00003 -0.00001 2.46227 R14 2.60715 0.00000 0.00000 -0.00001 0.00000 2.60715 R15 2.19184 -0.00003 -0.00002 0.00001 -0.00001 2.19183 R16 2.04248 0.00000 0.00000 0.00000 0.00001 2.04249 R17 2.04179 0.00001 0.00001 0.00000 0.00001 2.04180 R18 2.93588 -0.00002 -0.00003 0.00000 -0.00003 2.93585 R19 2.06043 0.00002 0.00004 -0.00001 0.00003 2.06047 R20 2.06036 0.00001 0.00001 0.00000 0.00002 2.06038 R21 2.95531 -0.00004 -0.00013 0.00008 -0.00005 2.95525 R22 2.88423 -0.00003 0.00000 -0.00005 -0.00005 2.88418 R23 2.90178 -0.00002 0.00001 -0.00004 -0.00003 2.90175 R24 2.84689 -0.00001 0.00002 -0.00004 -0.00002 2.84686 R25 2.06376 0.00001 0.00003 -0.00002 0.00001 2.06378 R26 2.06366 -0.00001 0.00000 -0.00001 -0.00001 2.06365 R27 2.06420 0.00001 0.00001 0.00001 0.00002 2.06422 R28 2.06411 0.00000 0.00001 -0.00001 -0.00001 2.06410 R29 2.58134 0.00000 -0.00001 0.00001 0.00000 2.58134 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78675 -0.00001 -0.00003 0.00003 0.00000 2.78675 R32 2.71252 0.00003 0.00004 -0.00001 0.00003 2.71255 R33 2.64615 -0.00003 -0.00003 -0.00001 -0.00004 2.64611 R34 2.64544 -0.00004 -0.00003 -0.00002 -0.00005 2.64538 R35 2.61839 0.00001 -0.00001 0.00003 0.00002 2.61841 R36 2.04920 0.00001 0.00002 -0.00001 0.00001 2.04921 R37 2.64510 -0.00004 -0.00002 -0.00002 -0.00004 2.64506 R38 2.04820 0.00000 0.00001 -0.00001 0.00000 2.04820 R39 2.64404 -0.00002 -0.00001 -0.00002 -0.00003 2.64402 R40 2.61936 0.00002 -0.00001 0.00003 0.00002 2.61938 R41 2.04844 -0.00001 0.00001 -0.00002 -0.00001 2.04843 R42 2.04764 0.00000 0.00001 -0.00001 0.00000 2.04764 R43 2.63380 0.00000 -0.00001 0.00001 0.00000 2.63380 R44 2.63596 0.00000 0.00002 -0.00003 -0.00001 2.63595 R45 2.61788 -0.00001 0.00000 -0.00002 -0.00001 2.61787 R46 2.04400 0.00000 -0.00001 0.00001 0.00000 2.04400 R47 2.61719 -0.00001 -0.00002 0.00001 -0.00001 2.61718 R48 2.62746 0.00001 0.00002 -0.00001 0.00001 2.62747 R49 2.04689 0.00000 -0.00001 0.00001 0.00000 2.04688 R50 2.61595 0.00000 -0.00001 0.00001 0.00000 2.61596 R51 2.04730 0.00000 0.00001 -0.00001 0.00000 2.04730 A1 1.56333 0.00000 0.00001 -0.00002 0.00000 1.56333 A2 1.86059 -0.00001 -0.00013 0.00014 0.00001 1.86060 A3 1.91287 -0.00003 -0.00004 -0.00003 -0.00007 1.91280 A4 2.11297 0.00002 0.00001 0.00003 0.00004 2.11300 A5 2.25550 0.00001 0.00002 0.00001 0.00003 2.25553 A6 1.78830 0.00003 0.00003 0.00006 0.00009 1.78839 A7 1.78566 0.00003 0.00004 0.00002 0.00006 1.78572 A8 1.95763 0.00001 0.00002 0.00000 0.00002 1.95765 A9 2.00901 -0.00003 -0.00004 -0.00006 -0.00009 2.00892 A10 2.12268 0.00002 0.00003 0.00004 0.00007 2.12275 A11 2.15147 0.00001 0.00001 0.00001 0.00002 2.15150 A12 1.92892 0.00000 0.00000 0.00001 0.00001 1.92893 A13 2.14436 0.00000 0.00006 -0.00007 -0.00001 2.14435 A14 2.20988 0.00000 -0.00006 0.00006 0.00001 2.20988 A15 1.95439 0.00004 0.00004 0.00003 0.00006 1.95445 A16 1.90068 -0.00001 0.00006 -0.00008 -0.00002 1.90066 A17 1.86040 -0.00002 -0.00009 0.00004 -0.00006 1.86034 A18 1.93138 -0.00001 -0.00002 -0.00002 -0.00004 1.93135 A19 1.91789 -0.00001 -0.00004 0.00003 -0.00001 1.91788 A20 1.89698 0.00001 0.00005 0.00001 0.00005 1.89703 A21 1.91351 0.00001 0.00002 0.00000 0.00002 1.91353 A22 1.92958 -0.00001 -0.00007 0.00001 -0.00006 1.92952 A23 1.86970 -0.00001 -0.00006 0.00003 -0.00003 1.86967 A24 1.91501 -0.00001 0.00000 -0.00001 -0.00001 1.91501 A25 1.90797 0.00001 0.00009 -0.00004 0.00005 1.90803 A26 1.92749 0.00001 0.00001 0.00001 0.00002 1.92751 A27 1.94413 0.00001 -0.00001 0.00002 0.00000 1.94413 A28 1.92665 0.00000 0.00009 -0.00010 -0.00001 1.92664 A29 1.88498 -0.00001 -0.00003 -0.00003 -0.00007 1.88491 A30 1.91488 -0.00001 -0.00013 0.00011 -0.00002 1.91486 A31 1.90217 0.00000 0.00004 0.00000 0.00004 1.90221 A32 1.88984 0.00001 0.00005 0.00001 0.00006 1.88990 A33 1.92284 0.00000 -0.00012 0.00013 0.00001 1.92285 A34 1.92529 0.00000 0.00006 -0.00005 0.00001 1.92530 A35 1.92878 0.00000 0.00007 -0.00009 -0.00002 1.92876 A36 1.89868 0.00000 0.00000 0.00000 0.00000 1.89868 A37 1.89670 0.00000 -0.00003 0.00002 -0.00001 1.89669 A38 1.89081 0.00000 0.00002 -0.00001 0.00001 1.89082 A39 1.98479 0.00000 -0.00002 0.00001 -0.00001 1.98478 A40 2.14645 -0.00001 -0.00004 0.00001 -0.00003 2.14642 A41 2.15185 0.00002 0.00006 -0.00002 0.00005 2.15189 A42 1.92595 0.00000 -0.00003 0.00003 0.00000 1.92595 A43 2.10973 0.00000 0.00005 -0.00004 0.00001 2.10973 A44 2.24729 0.00000 -0.00001 0.00001 -0.00001 2.24729 A45 1.99297 0.00000 0.00001 -0.00003 -0.00002 1.99295 A46 2.08177 0.00000 -0.00001 0.00002 0.00000 2.08177 A47 2.20840 0.00001 0.00000 0.00001 0.00001 2.20842 A48 2.11330 0.00001 -0.00001 0.00004 0.00003 2.11334 A49 2.09043 0.00000 0.00000 -0.00001 0.00000 2.09043 A50 2.07945 -0.00001 0.00000 -0.00004 -0.00003 2.07942 A51 2.10627 0.00001 0.00000 0.00002 0.00002 2.10629 A52 2.10031 -0.00001 -0.00002 -0.00001 -0.00003 2.10028 A53 2.07646 0.00000 0.00002 -0.00001 0.00001 2.07647 A54 2.08789 0.00001 0.00002 0.00000 0.00003 2.08792 A55 2.09918 0.00000 0.00002 0.00000 0.00002 2.09921 A56 2.09607 -0.00002 -0.00004 -0.00001 -0.00005 2.09602 A57 2.09180 0.00001 0.00002 0.00000 0.00003 2.09183 A58 2.09280 0.00001 0.00002 0.00001 0.00003 2.09283 A59 2.09858 -0.00002 -0.00005 -0.00001 -0.00006 2.09852 A60 2.08781 0.00001 0.00004 0.00000 0.00004 2.08785 A61 2.09579 -0.00001 -0.00005 0.00000 -0.00005 2.09575 A62 2.09957 0.00000 0.00001 0.00000 0.00001 2.09958 A63 2.10632 0.00000 -0.00002 0.00002 0.00000 2.10633 A64 2.08532 -0.00001 0.00000 -0.00004 -0.00004 2.08528 A65 2.09152 0.00001 0.00002 0.00002 0.00003 2.09156 A66 2.09927 -0.00002 -0.00002 -0.00001 -0.00003 2.09925 A67 2.13976 0.00001 0.00000 0.00000 0.00001 2.13977 A68 2.04374 0.00001 0.00002 0.00000 0.00002 2.04376 A69 2.09305 0.00000 -0.00001 0.00001 0.00000 2.09305 A70 2.08883 0.00000 -0.00002 0.00001 0.00000 2.08883 A71 2.10129 0.00000 0.00003 -0.00003 0.00000 2.10130 A72 2.06888 0.00000 0.00001 0.00000 0.00001 2.06890 A73 2.07607 -0.00001 -0.00003 0.00002 -0.00001 2.07606 A74 2.13823 0.00000 0.00002 -0.00002 0.00000 2.13823 A75 2.06202 0.00000 -0.00002 0.00002 0.00000 2.06202 A76 2.10255 0.00000 0.00000 -0.00001 -0.00001 2.10254 A77 2.11861 0.00000 0.00002 -0.00001 0.00001 2.11862 A78 2.08161 0.00000 0.00002 -0.00001 0.00001 2.08162 A79 2.11827 0.00000 0.00002 -0.00001 0.00000 2.11828 A80 2.08330 0.00000 -0.00003 0.00002 -0.00001 2.08329 A81 2.08371 0.00002 0.00003 0.00000 0.00003 2.08374 A82 2.05171 -0.00001 -0.00001 0.00000 0.00000 2.05170 A83 2.14772 -0.00001 -0.00002 0.00000 -0.00002 2.14770 A84 3.14168 -0.00001 -0.00021 0.00003 -0.00018 3.14150 A85 3.13984 0.00013 0.00184 0.00033 0.00217 3.14202 D1 0.00065 -0.00002 -0.00025 -0.00025 -0.00050 0.00015 D2 3.12762 -0.00001 -0.00012 -0.00010 -0.00022 3.12740 D3 0.00769 0.00002 0.00027 0.00023 0.00049 0.00818 D4 -3.11322 0.00001 0.00006 0.00015 0.00021 -3.11301 D5 1.26467 -0.00001 -0.00032 0.00008 -0.00024 1.26443 D6 -0.84884 0.00000 -0.00030 0.00009 -0.00021 -0.84906 D7 -2.94992 0.00000 -0.00024 0.00005 -0.00018 -2.95011 D8 0.00493 0.00001 0.00014 -0.00008 0.00006 0.00499 D9 3.08688 0.00000 -0.00007 0.00006 -0.00001 3.08686 D10 -0.00595 0.00000 -0.00012 0.00007 -0.00005 -0.00600 D11 -3.14002 0.00000 -0.00013 0.00005 -0.00008 -3.14010 D12 -3.08158 0.00000 0.00011 -0.00008 0.00003 -3.08155 D13 0.06754 0.00000 0.00010 -0.00011 0.00000 0.06754 D14 -1.58276 0.00000 -0.00023 0.00030 0.00007 -1.58269 D15 2.55878 0.00000 -0.00028 0.00036 0.00008 2.55886 D16 0.51513 0.00000 -0.00031 0.00037 0.00006 0.51518 D17 1.48627 0.00000 -0.00049 0.00046 -0.00002 1.48625 D18 -0.65537 0.00000 -0.00053 0.00052 -0.00001 -0.65538 D19 -2.69903 0.00000 -0.00057 0.00054 -0.00003 -2.69906 D20 -0.00250 -0.00001 -0.00012 0.00007 -0.00005 -0.00255 D21 3.13209 0.00000 -0.00008 0.00004 -0.00003 3.13205 D22 -0.00090 0.00000 0.00005 -0.00003 0.00002 -0.00087 D23 -3.13536 0.00000 0.00001 0.00000 0.00001 -3.13535 D24 0.00406 0.00000 0.00004 -0.00003 0.00002 0.00408 D25 3.13778 0.00000 0.00005 0.00000 0.00005 3.13783 D26 -0.00882 0.00001 0.00016 0.00019 0.00035 -0.00846 D27 -3.13573 0.00000 0.00003 0.00004 0.00007 -3.13566 D28 0.01514 0.00000 0.00005 -0.00001 0.00004 0.01518 D29 -3.13614 0.00000 -0.00005 -0.00010 -0.00015 -3.13629 D30 0.95325 0.00000 -0.00098 0.00060 -0.00038 0.95287 D31 3.07554 -0.00002 -0.00104 0.00060 -0.00044 3.07510 D32 -1.09147 0.00000 -0.00097 0.00058 -0.00038 -1.09186 D33 3.07736 0.00000 -0.00088 0.00050 -0.00038 3.07698 D34 -1.08354 -0.00001 -0.00095 0.00051 -0.00044 -1.08398 D35 1.03263 0.00000 -0.00087 0.00049 -0.00039 1.03225 D36 -1.11077 0.00000 -0.00086 0.00052 -0.00034 -1.11111 D37 1.01152 -0.00001 -0.00093 0.00052 -0.00040 1.01111 D38 3.12769 0.00000 -0.00085 0.00050 -0.00035 3.12734 D39 -1.04257 0.00001 -0.00007 0.00021 0.00014 -1.04244 D40 1.08930 0.00000 -0.00018 0.00029 0.00011 1.08940 D41 -3.13083 0.00000 -0.00009 0.00022 0.00013 -3.13070 D42 3.12798 0.00001 -0.00005 0.00021 0.00015 3.12814 D43 -1.02333 0.00000 -0.00016 0.00029 0.00012 -1.02321 D44 1.03972 0.00001 -0.00007 0.00022 0.00015 1.03987 D45 1.02360 0.00000 -0.00018 0.00026 0.00008 1.02367 D46 -3.12772 -0.00001 -0.00029 0.00034 0.00005 -3.12767 D47 -1.06466 -0.00001 -0.00020 0.00027 0.00007 -1.06459 D48 -0.02879 -0.00001 0.00010 -0.00004 0.00006 -0.02873 D49 -3.13869 0.00000 0.00011 0.00010 0.00021 -3.13848 D50 2.04339 0.00000 0.00014 -0.00004 0.00010 2.04349 D51 -1.06651 0.00001 0.00014 0.00010 0.00024 -1.06626 D52 -2.13120 0.00001 0.00021 -0.00007 0.00014 -2.13106 D53 1.04208 0.00001 0.00022 0.00007 0.00028 1.04237 D54 1.00700 0.00000 -0.00023 0.00023 0.00000 1.00700 D55 3.10347 0.00000 -0.00027 0.00028 0.00001 3.10348 D56 -1.08923 0.00000 -0.00017 0.00018 0.00001 -1.08921 D57 -1.13165 0.00000 -0.00025 0.00027 0.00002 -1.13163 D58 0.96481 0.00000 -0.00029 0.00033 0.00004 0.96485 D59 3.05530 0.00000 -0.00018 0.00022 0.00004 3.05534 D60 3.08504 0.00000 -0.00026 0.00020 -0.00006 3.08498 D61 -1.10168 0.00000 -0.00029 0.00025 -0.00005 -1.10172 D62 0.98881 0.00000 -0.00019 0.00015 -0.00004 0.98877 D63 2.37080 -0.00001 0.00076 -0.00131 -0.00056 2.37024 D64 -0.78682 0.00000 0.00090 -0.00115 -0.00025 -0.78707 D65 -1.76340 -0.00001 0.00071 -0.00129 -0.00057 -1.76397 D66 1.36218 0.00000 0.00085 -0.00112 -0.00027 1.36191 D67 0.31072 0.00000 0.00071 -0.00122 -0.00051 0.31021 D68 -2.84690 0.00000 0.00086 -0.00106 -0.00020 -2.84709 D69 -0.01435 -0.00002 -0.00024 -0.00017 -0.00041 -0.01476 D70 3.13776 -0.00001 -0.00013 -0.00007 -0.00020 3.13756 D71 3.10448 0.00000 -0.00001 -0.00009 -0.00010 3.10438 D72 -0.02660 0.00000 0.00010 0.00001 0.00011 -0.02649 D73 2.83112 0.00001 -0.00029 0.00055 0.00026 2.83138 D74 -0.30820 0.00001 -0.00029 0.00051 0.00021 -0.30799 D75 -0.32147 0.00000 -0.00040 0.00044 0.00004 -0.32144 D76 2.82239 0.00000 -0.00041 0.00040 -0.00001 2.82238 D77 3.13263 0.00000 -0.00005 0.00002 -0.00004 3.13260 D78 -0.02747 0.00000 -0.00009 0.00004 -0.00006 -0.02753 D79 -0.01122 0.00000 -0.00005 0.00006 0.00001 -0.01121 D80 3.11187 0.00000 -0.00009 0.00008 -0.00001 3.11186 D81 -3.13630 0.00000 0.00005 0.00000 0.00005 -3.13625 D82 -0.00123 0.00000 0.00007 -0.00002 0.00005 -0.00118 D83 0.00753 0.00000 0.00004 -0.00004 0.00000 0.00753 D84 -3.14059 0.00000 0.00006 -0.00006 0.00000 -3.14059 D85 0.00729 0.00000 0.00003 -0.00003 0.00000 0.00729 D86 3.13924 0.00000 -0.00001 -0.00002 -0.00003 3.13921 D87 -3.11605 0.00000 0.00008 -0.00005 0.00003 -3.11602 D88 0.01591 0.00000 0.00003 -0.00004 -0.00001 0.01590 D89 3.13803 -0.00001 -0.00005 -0.00003 -0.00009 3.13795 D90 0.00041 0.00000 -0.00002 -0.00002 -0.00003 0.00038 D91 0.00606 0.00000 -0.00001 -0.00005 -0.00005 0.00601 D92 -3.13156 0.00000 0.00003 -0.00003 0.00000 -3.13156 D93 3.14152 0.00001 0.00005 0.00005 0.00010 -3.14157 D94 0.00314 0.00000 0.00002 0.00003 0.00005 0.00319 D95 -0.00405 0.00000 0.00001 0.00004 0.00005 -0.00400 D96 3.14076 0.00000 -0.00002 0.00002 0.00000 3.14076 D97 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 D98 -3.13503 0.00000 -0.00004 0.00001 -0.00003 -3.13506 D99 3.13839 0.00000 0.00001 0.00001 0.00002 3.13840 D100 0.00334 0.00000 -0.00001 0.00003 0.00002 0.00336 D101 -3.10978 0.00000 0.00000 0.00009 0.00009 -3.10969 D102 0.02717 0.00000 -0.00008 0.00013 0.00004 0.02721 D103 0.00182 0.00000 -0.00001 -0.00004 -0.00005 0.00177 D104 3.13877 0.00000 -0.00009 0.00000 -0.00010 3.13867 D105 -0.02211 0.00000 0.00011 -0.00014 -0.00004 -0.02215 D106 3.10885 0.00000 -0.00003 -0.00005 -0.00008 3.10877 D107 -3.13296 0.00001 0.00011 -0.00001 0.00011 -3.13286 D108 -0.00200 0.00000 -0.00003 0.00009 0.00006 -0.00194 D109 3.13916 0.00000 0.00000 0.00001 0.00001 3.13917 D110 -0.00048 0.00000 0.00005 -0.00004 0.00002 -0.00046 D111 0.00225 0.00000 0.00008 -0.00003 0.00005 0.00230 D112 -3.13739 0.00000 0.00014 -0.00008 0.00006 -3.13733 D113 -3.14045 0.00000 -0.00001 0.00003 0.00003 -3.14042 D114 0.00062 0.00000 0.00002 -0.00002 0.00000 0.00061 D115 -0.00082 0.00000 -0.00006 0.00008 0.00002 -0.00080 D116 3.14025 0.00000 -0.00004 0.00002 -0.00002 3.14024 D117 0.00068 0.00000 0.00002 -0.00003 -0.00001 0.00067 D118 3.14119 0.00000 0.00001 -0.00005 -0.00003 3.14115 D119 -3.14038 0.00000 0.00000 0.00002 0.00002 -3.14036 D120 0.00012 0.00000 -0.00001 0.00001 0.00000 0.00012 D121 3.13190 -0.00001 -0.00012 0.00004 -0.00008 3.13182 D122 0.00075 0.00000 0.00002 -0.00005 -0.00003 0.00072 D123 -0.00863 -0.00001 -0.00011 0.00006 -0.00005 -0.00868 D124 -3.13978 0.00000 0.00003 -0.00003 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000134 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.003614 0.000006 NO RMS Displacement 0.000422 0.000004 NO Predicted change in Energy=-2.118688D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993122 7.926995 6.677078 2 9 0 -2.006788 10.812494 2.835880 3 9 0 2.412031 9.469262 -0.000092 4 8 0 1.073021 8.393238 4.471309 5 7 0 1.117465 11.169659 5.084278 6 7 0 2.152158 10.906597 5.914356 7 7 0 2.699515 12.551174 4.462109 8 7 0 -0.511397 7.358311 6.486294 9 7 0 3.789851 4.282346 11.978784 10 6 0 3.071716 11.759551 5.502720 11 6 0 1.463925 12.145491 4.227228 12 6 0 -0.104655 10.396078 5.145447 13 6 0 -0.064387 9.168930 4.193547 14 6 0 -1.365249 8.319537 4.372218 15 6 0 -1.374082 7.104458 3.433398 16 6 0 -1.499490 7.859249 5.800379 17 6 0 -2.209482 7.234815 8.040297 18 6 0 -0.891040 7.006815 7.765255 19 6 0 2.997906 4.744651 11.268581 20 6 0 0.109636 6.428840 8.681378 21 6 0 -0.108398 6.398602 10.064232 22 6 0 0.832857 5.843917 10.916438 23 6 0 2.017525 5.316379 10.389713 24 6 0 2.251256 5.348834 9.010602 25 6 0 1.300531 5.902343 8.167350 26 6 0 0.062577 9.652383 2.751475 27 6 0 1.188026 9.325357 1.997192 28 6 0 1.313314 9.799612 0.701626 29 6 0 0.353041 10.600309 0.105934 30 6 0 -0.775429 10.932729 0.847047 31 6 0 -0.899081 10.457867 2.141465 32 1 0 4.042880 11.816919 5.973633 33 1 0 0.794217 12.524890 3.468963 34 1 0 0.904628 7.946291 5.320507 35 1 0 -2.219757 8.957288 4.136044 36 1 0 -2.758079 7.020746 8.945359 37 1 0 -1.011555 6.825814 10.485785 38 1 0 0.658312 5.825973 11.986001 39 1 0 3.169948 4.940249 8.605533 40 1 0 1.475299 5.923778 7.098185 41 1 0 1.961262 8.705189 2.430135 42 1 0 0.485531 10.953858 -0.909297 43 1 0 -1.558702 11.556096 0.432781 44 1 0 -0.946049 11.045061 4.901020 45 1 0 -0.209888 10.061387 6.177764 46 1 0 -0.494980 6.482379 3.614353 47 1 0 -2.270764 6.503231 3.599797 48 1 0 -1.365419 7.427036 2.389878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904464 0.000000 3 F 8.728051 5.419683 0.000000 4 O 4.649336 4.244132 4.790011 0.000000 5 N 5.472551 3.865723 5.515258 2.843628 0.000000 6 N 5.994471 5.175200 6.092139 3.092555 1.352339 7 N 7.661282 5.274175 5.430660 4.464751 2.190562 8 N 2.553186 5.243386 7.421304 2.764348 4.375525 9 N 9.348811 12.642648 13.126156 8.980132 10.104996 10 C 7.269791 5.813790 5.996795 4.048537 2.083786 11 C 6.607779 3.969708 5.092282 3.780447 1.344178 12 C 4.097013 3.020863 5.802522 2.419246 1.447669 13 C 4.035817 2.884005 4.879493 1.404474 2.488592 14 C 2.848937 2.997790 5.891249 2.441395 3.846309 15 C 3.717434 3.808789 5.631679 2.954070 5.045698 16 C 1.733242 4.215124 7.178970 2.944382 4.280195 17 C 1.718013 6.318769 9.539340 4.985424 5.940508 18 C 2.539608 6.326676 8.790594 4.077963 5.343314 19 C 8.191558 11.531527 12.233078 7.951117 9.113857 20 C 3.986075 7.606939 9.482253 4.744645 6.035745 21 C 4.704299 8.679597 10.819988 6.054347 7.004689 22 C 6.078609 9.901806 11.610665 6.935157 7.903077 23 C 6.760588 10.171665 11.195987 6.736961 7.951015 24 C 6.292515 9.279532 9.909409 5.591227 7.112209 25 C 4.975498 7.966964 8.981395 4.462851 6.106019 26 C 5.265417 2.373868 3.622788 2.358871 2.976052 27 C 6.429522 3.622404 2.346921 2.646380 3.596739 28 C 7.599876 4.074806 1.344886 4.030649 4.595979 29 C 7.843682 3.614750 2.351584 4.944293 5.068768 30 C 6.924006 2.342254 3.608224 4.795942 4.646860 31 C 5.600188 1.354617 4.065350 3.685112 3.637754 32 H 8.070420 6.888603 6.622428 4.774792 3.125373 33 H 6.765840 3.343460 4.897808 4.260632 2.133163 34 H 4.127120 4.781719 5.735894 0.974297 3.239013 35 H 2.848939 2.275428 6.230826 3.357520 4.114703 36 H 2.453901 7.229629 10.618209 6.047990 6.865950 37 H 4.432319 8.683614 11.342944 6.555623 7.251069 38 H 6.777309 10.756062 12.649724 7.951945 8.740686 39 H 7.114985 9.724749 9.754137 5.780315 7.444292 40 H 4.914976 7.361503 7.989585 3.627746 5.630554 41 H 6.571761 4.511184 2.587084 2.247816 3.718882 42 H 8.877839 4.500887 2.596551 5.987724 6.030659 43 H 7.363368 2.555114 4.506548 5.765358 5.380300 44 H 4.131250 2.333251 6.146604 3.360574 2.075379 45 H 3.542787 3.867971 6.737282 2.709348 2.045933 46 H 4.208077 4.652041 5.516920 2.616177 5.170228 47 H 3.466780 4.384405 6.609472 3.938599 5.954774 48 H 4.612967 3.474421 4.914445 3.348416 5.237531 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 4.473474 6.432193 0.000000 9 N 9.129076 11.227767 7.624286 0.000000 10 C 1.320061 1.359438 5.759950 9.917848 0.000000 11 C 2.203389 1.321526 5.649988 11.283864 2.088257 12 C 2.438248 3.602049 3.345346 9.961897 3.475058 13 C 3.300566 4.376169 2.955478 9.967134 4.273218 14 C 4.630682 5.868317 2.474335 10.036623 5.726987 15 C 5.748546 6.878892 3.182584 10.375651 6.761442 16 C 4.757505 6.437140 1.302975 8.885046 6.016384 17 C 6.084860 8.072507 2.305140 7.760203 7.402945 18 C 5.281589 7.385308 1.379645 6.862018 6.588702 19 C 8.206862 10.361413 6.482028 1.159867 9.080716 20 C 5.646115 7.873543 2.463330 5.387421 6.877082 21 C 6.530973 8.781930 3.726270 4.831190 7.724007 22 C 7.238239 9.493686 4.870994 3.508689 8.325596 23 C 7.162226 9.377838 5.079528 2.595287 8.155273 24 C 6.362805 8.530148 4.247633 3.509241 7.353617 25 C 5.553720 7.739052 2.868602 4.831990 6.674147 26 C 3.992896 4.275828 4.420530 11.308099 4.589600 27 C 4.332902 4.332010 5.187422 11.481883 4.665010 28 C 5.394592 4.861469 6.538494 12.796396 5.475750 29 C 6.088382 5.318654 7.208800 13.881386 6.153075 30 C 5.852270 5.269087 6.681862 13.747179 6.095855 31 C 4.872999 4.766259 5.351176 12.525813 5.362802 32 H 2.099293 2.151386 6.394017 9.638240 1.080838 33 H 3.231536 2.148765 6.123925 12.220083 3.147843 34 H 3.266863 5.016315 1.926112 8.129062 4.389809 35 H 5.106450 6.100948 3.316458 10.930647 6.141674 36 H 6.956813 8.970535 3.347914 7.718542 8.264051 37 H 6.896364 9.101454 4.065666 5.634872 8.114542 38 H 8.056624 10.295814 5.827783 3.491328 9.113989 39 H 6.623869 8.678447 4.887791 3.492268 7.492661 40 H 5.166050 7.236711 2.525719 5.645502 6.257020 41 H 4.125825 4.411977 4.937667 10.680917 4.472473 42 H 7.024394 6.025375 8.283513 14.883892 6.960708 43 H 6.651315 5.946266 7.440650 14.656898 6.869239 44 H 3.262653 3.968773 4.036600 10.874640 4.124921 45 H 2.522503 4.196086 2.737283 9.113016 3.756110 46 H 5.645446 6.910410 3.002594 9.652130 6.643478 47 H 6.656505 7.875588 3.486889 10.576899 7.732536 48 H 6.074754 6.861095 4.185057 11.331946 6.938922 11 12 13 14 15 11 C 0.000000 12 C 2.522699 0.000000 13 C 3.346160 1.553585 0.000000 14 C 4.760585 2.549314 1.563852 0.000000 15 C 5.839218 3.921392 2.560307 1.535538 0.000000 16 C 5.443207 2.968165 2.521249 1.506496 2.487576 17 C 7.221368 4.775358 4.810377 3.917162 4.683845 18 C 6.668544 4.355330 4.256195 3.668898 4.359799 19 C 10.329868 8.891416 8.888643 8.909362 9.277557 20 C 7.372492 5.318619 5.261084 4.931418 5.495378 21 C 8.340836 6.338318 6.491656 6.137482 6.787352 22 C 9.211601 7.409820 7.553676 7.333973 7.902874 23 C 9.215175 7.603243 7.587422 7.528104 7.942955 24 C 8.348359 6.779706 6.569578 6.589293 6.879716 25 C 7.384318 5.594650 5.322096 5.229936 5.568567 26 C 3.218262 2.512399 1.526243 2.538104 3.003486 27 C 3.605875 3.567769 2.533177 3.629275 3.682320 28 C 4.237417 4.702547 3.806485 4.778971 4.684926 29 C 4.539462 5.064374 4.351054 5.133773 5.126007 30 C 4.232153 4.383397 3.849108 4.427583 4.658675 31 C 3.575232 3.107867 2.563028 3.125064 3.624923 32 H 3.131916 4.461696 5.200980 6.636571 7.616007 33 H 1.080472 2.854893 3.539024 4.812916 5.838140 34 H 4.375083 2.655326 1.924545 2.488153 3.076099 35 H 4.872624 2.750030 2.166499 1.092103 2.154497 36 H 8.145495 5.733486 5.869445 4.953832 5.683675 37 H 8.578840 6.487562 6.780824 6.303333 7.067194 38 H 10.039117 8.262031 8.509994 8.263313 8.883252 39 H 8.602068 7.243017 6.914353 7.064598 7.216854 40 H 6.852170 5.129416 4.619368 4.608608 4.789952 41 H 3.913127 3.807891 2.725423 3.871187 3.833197 42 H 5.362941 6.108957 5.433911 6.185421 6.093853 43 H 4.886870 5.066470 4.698394 5.102147 5.371673 44 H 2.733664 1.090351 2.190368 2.807817 4.226757 45 H 3.309037 1.090307 2.180543 2.762046 4.198848 46 H 6.023601 4.220621 2.781804 2.169534 1.092039 47 H 6.795342 4.715435 3.510925 2.171534 1.092337 48 H 5.800419 4.242393 2.824908 2.173990 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431304 0.000000 18 C 2.226565 1.365988 0.000000 19 C 7.734889 6.613594 5.702155 0.000000 20 C 3.596597 2.537497 1.474682 4.227554 0.000000 21 C 4.716892 3.034818 2.503547 3.719561 1.400263 22 C 5.972894 4.411645 3.775460 2.453534 2.420883 23 C 6.316451 5.202666 4.266743 1.435420 2.792134 24 C 5.538575 4.939292 3.764812 2.453770 2.421020 25 C 4.155978 3.756570 2.486870 3.720076 1.399877 26 C 3.866678 6.243279 5.748600 10.258805 6.749607 27 C 4.882259 7.241033 6.555052 10.498437 7.364176 28 C 6.137927 8.534891 7.909092 11.834314 8.745707 29 C 6.585741 8.991507 8.551382 12.879779 9.539321 30 C 5.874184 8.214251 7.955361 12.694043 9.079928 31 C 4.527799 6.848462 6.598245 11.451270 7.747324 32 H 6.812565 8.022395 7.119732 8.896371 7.199562 33 H 5.697790 7.609482 7.193565 11.234875 8.049830 34 H 2.453087 4.195372 3.175505 7.071908 3.772284 35 H 2.120020 4.267342 4.329088 9.789964 5.699051 36 H 3.489704 1.079778 2.208772 6.611304 2.940039 37 H 4.822769 2.753674 2.729207 4.584734 2.161143 38 H 6.859463 5.077170 4.648610 2.675378 3.403678 39 H 6.180056 5.875610 4.633398 2.675758 3.403993 40 H 3.778851 4.022935 2.686542 4.593568 2.150959 41 H 4.904179 7.143601 6.283599 9.740566 6.905674 42 H 7.650926 10.059305 9.629224 13.898452 10.611227 43 H 6.517768 8.773328 8.654878 13.585765 9.854515 44 H 3.356269 5.096008 4.951191 9.787531 6.059296 45 H 2.579711 3.931529 3.509204 8.029573 4.423300 46 H 2.771916 4.805690 4.202604 8.591109 5.103251 47 H 2.697445 4.500779 4.416817 9.468987 5.611979 48 H 3.440393 5.716348 5.412606 10.250129 6.538743 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407632 1.399705 0.000000 24 C 2.789286 2.426762 1.399153 0.000000 25 C 2.414439 2.789196 2.407556 1.386118 0.000000 26 C 8.005794 9.042365 8.998079 7.904905 6.702763 27 C 8.678926 9.581207 9.337793 8.132104 7.056950 28 C 10.062133 10.964521 10.698332 9.472499 8.421752 29 C 10.818270 11.820341 11.681032 10.510677 9.378435 30 C 10.293674 11.396281 11.419564 10.343323 9.121471 31 C 8.937172 10.064208 10.147663 9.122055 7.867807 32 H 7.957655 8.391205 8.115469 7.366765 6.878596 33 H 9.046751 10.005088 10.067566 9.183056 8.135683 34 H 5.091610 5.978258 5.818232 4.709245 3.526894 35 H 6.793241 8.061344 8.385651 7.534734 6.162511 36 H 2.942745 4.262030 5.272326 5.281381 4.281173 37 H 1.084394 2.133410 3.385698 3.873444 3.402011 38 H 2.146845 1.083860 2.157610 3.408538 3.873031 39 H 3.873261 3.408650 2.157047 1.083982 2.147638 40 H 3.395731 3.872746 3.390737 2.142431 1.083567 41 H 8.239131 9.026490 8.651132 7.392684 6.419358 42 H 11.896279 12.887208 12.719897 11.529895 10.419575 43 H 11.021251 12.176026 12.282669 11.252773 9.998185 44 H 6.996427 8.148720 8.469138 7.717410 6.493348 45 H 5.341435 6.428795 6.724357 6.024148 4.851543 46 H 6.461997 7.449243 7.319681 6.160052 4.928497 47 H 6.817308 7.974985 8.117942 7.145495 5.829044 48 H 7.844328 8.946558 8.938486 7.825168 6.543024 26 27 28 29 30 26 C 0.000000 27 C 1.393745 0.000000 28 C 2.405805 1.385317 0.000000 29 C 2.825211 2.428900 1.384951 0.000000 30 C 2.443028 2.785971 2.380746 1.390395 0.000000 31 C 1.394884 2.378951 2.720501 2.394052 1.384305 32 H 5.559707 5.492737 6.270097 7.037396 7.090823 33 H 3.049818 3.543756 3.918515 3.899822 3.445752 34 H 3.196831 3.609233 4.993584 5.877059 5.635002 35 H 2.758484 4.040192 4.998732 5.055749 4.099506 36 H 7.296973 8.316249 9.605075 10.031339 9.209623 37 H 8.304384 9.118228 10.487051 11.128802 10.479874 38 H 10.013630 10.597292 11.981483 12.807164 12.337377 39 H 8.132033 8.174800 9.462147 10.593131 10.567399 40 H 5.898488 6.137866 7.480928 8.486517 8.320582 41 H 2.146029 1.081638 2.146005 3.402905 3.867503 42 H 3.908194 3.404877 2.147692 1.083164 2.162224 43 H 3.410134 3.868862 3.377276 2.162203 1.083384 44 H 2.752712 3.992978 4.928567 4.987814 4.059117 45 H 3.461355 4.469126 5.690057 6.121637 5.430986 46 H 3.332320 3.678348 4.770528 5.475901 5.248071 47 H 4.010148 4.742992 5.666669 5.989782 5.425322 48 H 2.668725 3.205918 3.956630 4.270734 3.875345 31 32 33 34 35 31 C 0.000000 32 H 6.399650 0.000000 33 H 2.983638 4.162740 0.000000 34 H 4.434827 5.025630 4.940038 0.000000 35 H 2.823874 7.125647 4.717714 3.490967 0.000000 36 H 7.846187 8.836712 8.538462 5.235610 5.212436 37 H 9.101216 8.415341 9.218247 5.622039 6.806037 38 H 10.990669 9.137577 10.836693 6.998945 8.928059 39 H 9.422594 7.414682 9.463363 4.995934 8.072289 40 H 7.124936 6.525811 7.563717 2.752520 5.624046 41 H 3.367012 5.154840 4.126896 3.169646 4.522676 42 H 3.386784 7.795789 4.661822 6.930480 6.063031 43 H 2.135605 7.883324 3.961463 6.556566 4.572193 44 H 2.821728 5.160976 2.696148 3.633641 2.562482 45 H 4.113866 4.605388 3.796667 2.539816 3.070379 46 H 4.258780 7.390244 6.180220 2.648189 3.061404 47 H 4.432538 8.586762 6.758078 3.889265 2.512481 48 H 3.076543 7.833523 5.640618 3.743171 2.473998 36 37 38 39 40 36 H 0.000000 37 H 2.336933 0.000000 38 H 4.727020 2.457394 0.000000 39 H 6.291697 4.957386 4.303532 0.000000 40 H 4.747302 4.298133 4.956589 2.472097 0.000000 41 H 8.219348 8.789949 10.064897 7.332888 5.455557 42 H 11.095252 12.211875 13.878536 11.571585 9.507950 43 H 9.719665 11.123750 13.085349 11.529243 9.238819 44 H 5.986254 6.999709 8.944819 8.242182 6.076018 45 H 4.837185 5.447077 7.240727 6.598743 4.561451 46 H 5.816449 6.899375 8.476169 6.381358 4.041178 47 H 5.392618 7.007603 8.908792 7.556563 5.158243 48 H 6.714083 8.125909 9.937025 8.086286 5.700668 41 42 43 44 45 41 H 0.000000 42 H 4.287901 0.000000 43 H 4.950479 2.518483 0.000000 44 H 4.475794 5.984774 4.538906 0.000000 45 H 4.538490 7.176806 6.087551 1.771897 0.000000 46 H 3.518009 6.435755 6.082476 4.762042 4.411537 47 H 4.911902 6.909210 6.005703 4.906758 4.853205 48 H 3.564001 5.171948 4.573481 4.424004 4.756379 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774649 1.771149 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319000 0.0729741 0.0655458 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4592760635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4168200947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.001151 0.000164 -0.000096 Rot= 1.000000 -0.000004 -0.000013 0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2033 1027. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3585 3396. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738098 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003615 -0.000006855 -0.000000551 2 9 0.000000720 0.000006706 -0.000000925 3 9 0.000000082 -0.000000066 -0.000003847 4 8 -0.000010018 -0.000010939 0.000010695 5 7 -0.000013466 0.000017009 0.000008189 6 7 0.000016752 -0.000009198 0.000001728 7 7 -0.000001115 -0.000001423 -0.000003379 8 7 -0.000014854 -0.000000267 -0.000008987 9 7 -0.000008771 0.000007523 -0.000011404 10 6 -0.000006587 -0.000004266 0.000001744 11 6 0.000009112 -0.000010065 0.000004707 12 6 0.000006663 -0.000021208 -0.000009333 13 6 -0.000014271 0.000024185 -0.000005585 14 6 0.000009311 -0.000001999 0.000009622 15 6 0.000007130 0.000010667 0.000011377 16 6 0.000029238 -0.000006305 -0.000000683 17 6 -0.000002687 0.000010571 0.000003836 18 6 0.000003562 -0.000004558 0.000001727 19 6 0.000014704 -0.000022176 0.000015290 20 6 0.000003253 -0.000002413 0.000001539 21 6 0.000005607 -0.000004568 -0.000014584 22 6 0.000009222 -0.000003704 -0.000013143 23 6 -0.000006205 0.000005834 -0.000001705 24 6 -0.000008864 0.000002452 0.000006728 25 6 -0.000010757 0.000003705 0.000004852 26 6 0.000001066 -0.000008587 0.000003249 27 6 0.000004571 -0.000002046 -0.000003332 28 6 -0.000011732 -0.000001137 0.000011400 29 6 0.000007277 0.000002500 -0.000005411 30 6 0.000003469 -0.000000935 0.000000410 31 6 -0.000006384 -0.000003772 0.000010342 32 1 0.000002403 0.000000391 -0.000002514 33 1 0.000002118 0.000003190 -0.000002651 34 1 -0.000000838 0.000009576 -0.000017154 35 1 -0.000001312 0.000006652 -0.000004347 36 1 0.000001281 0.000003784 0.000003160 37 1 -0.000001692 0.000002159 0.000000754 38 1 0.000003386 -0.000001979 0.000000123 39 1 -0.000001522 -0.000002123 0.000000782 40 1 -0.000002862 0.000001063 -0.000003216 41 1 -0.000001369 0.000001912 -0.000001333 42 1 -0.000001596 0.000000495 0.000001848 43 1 -0.000001417 0.000002110 0.000001047 44 1 -0.000003096 0.000009631 -0.000006938 45 1 0.000007077 -0.000002261 0.000004371 46 1 -0.000005001 0.000002224 -0.000000608 47 1 -0.000006850 -0.000002812 0.000001952 48 1 -0.000001125 0.000001323 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029238 RMS 0.000007712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000019159 RMS 0.000004363 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= -2.10D-07 DEPred=-2.12D-07 R= 9.91D-01 Trust test= 9.91D-01 RLast= 3.00D-03 DXMaxT set to 6.31D-02 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00293 0.00314 0.00754 0.00900 Eigenvalues --- 0.01067 0.01102 0.01301 0.01604 0.01628 Eigenvalues --- 0.01797 0.01868 0.02018 0.02103 0.02109 Eigenvalues --- 0.02156 0.02163 0.02190 0.02192 0.02199 Eigenvalues --- 0.02209 0.02217 0.02220 0.02229 0.02242 Eigenvalues --- 0.02251 0.02261 0.02271 0.02277 0.02302 Eigenvalues --- 0.02379 0.02462 0.02515 0.02544 0.02932 Eigenvalues --- 0.03979 0.04413 0.04737 0.05094 0.05430 Eigenvalues --- 0.05553 0.05609 0.05733 0.05927 0.06611 Eigenvalues --- 0.06919 0.08164 0.08420 0.09490 0.12681 Eigenvalues --- 0.15530 0.15719 0.15953 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16013 0.16023 0.16083 0.16518 0.17627 Eigenvalues --- 0.18697 0.19208 0.20464 0.22024 0.22306 Eigenvalues --- 0.22477 0.22929 0.23203 0.23476 0.23692 Eigenvalues --- 0.24019 0.24504 0.24725 0.24972 0.24986 Eigenvalues --- 0.25012 0.25046 0.25244 0.25833 0.25921 Eigenvalues --- 0.26425 0.27958 0.28894 0.29599 0.30395 Eigenvalues --- 0.31014 0.32807 0.33984 0.34499 0.34576 Eigenvalues --- 0.34607 0.34670 0.34842 0.35032 0.35257 Eigenvalues --- 0.35405 0.35504 0.35524 0.35561 0.35567 Eigenvalues --- 0.35609 0.35799 0.35903 0.36050 0.36358 Eigenvalues --- 0.38555 0.40100 0.40320 0.41996 0.42599 Eigenvalues --- 0.43173 0.43560 0.44892 0.45859 0.46661 Eigenvalues --- 0.46798 0.46875 0.47034 0.47166 0.47550 Eigenvalues --- 0.47828 0.48221 0.48816 0.50396 0.52298 Eigenvalues --- 0.53004 0.53667 0.54087 0.56180 0.59859 Eigenvalues --- 0.64454 0.65806 1.28309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.04637811D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80222 0.05815 0.09124 0.03950 0.00890 Iteration 1 RMS(Cart)= 0.00034267 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 3.27535 0.00000 0.00001 0.00000 0.00001 3.27536 R2 3.24657 0.00000 0.00001 -0.00001 -0.00001 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55986 R4 2.54147 0.00000 -0.00001 0.00001 0.00000 2.54147 R5 2.65407 -0.00001 -0.00001 -0.00001 -0.00002 2.65405 R6 1.84115 -0.00002 -0.00001 -0.00002 -0.00003 1.84112 R7 2.55555 0.00001 0.00000 0.00002 0.00002 2.55557 R8 2.54013 0.00000 0.00000 -0.00001 -0.00001 2.54012 R9 2.73570 0.00000 -0.00002 0.00002 0.00000 2.73570 R10 2.49455 0.00000 0.00000 -0.00001 0.00000 2.49455 R11 2.56897 0.00000 -0.00001 0.00001 0.00000 2.56897 R12 2.49732 -0.00001 -0.00001 0.00000 -0.00001 2.49732 R13 2.46227 -0.00002 -0.00001 0.00000 -0.00002 2.46225 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19183 -0.00002 -0.00001 0.00000 -0.00001 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04180 R18 2.93585 -0.00001 -0.00001 -0.00002 -0.00003 2.93582 R19 2.06047 0.00001 0.00001 0.00002 0.00003 2.06049 R20 2.06038 0.00000 0.00000 0.00001 0.00001 2.06039 R21 2.95525 -0.00002 -0.00003 0.00000 -0.00004 2.95522 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 2.84686 -0.00001 0.00001 -0.00003 -0.00002 2.84684 R25 2.06378 0.00000 0.00001 0.00000 0.00001 2.06378 R26 2.06365 0.00000 0.00000 -0.00001 -0.00001 2.06364 R27 2.06422 0.00001 0.00000 0.00001 0.00002 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 0.00000 0.00000 0.00001 0.00001 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78675 -0.00001 -0.00001 0.00000 -0.00001 2.78674 R32 2.71255 0.00001 0.00001 0.00002 0.00002 2.71257 R33 2.64611 -0.00001 -0.00001 -0.00002 -0.00003 2.64609 R34 2.64538 -0.00002 0.00000 -0.00003 -0.00003 2.64535 R35 2.61841 0.00000 -0.00001 0.00001 0.00001 2.61841 R36 2.04921 0.00000 0.00001 0.00000 0.00001 2.04921 R37 2.64506 -0.00001 0.00000 -0.00002 -0.00003 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 -0.00001 0.00000 -0.00001 -0.00001 2.64400 R40 2.61938 0.00000 -0.00001 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00001 0.00000 2.63380 R44 2.63595 0.00000 0.00001 -0.00001 0.00000 2.63595 R45 2.61787 -0.00001 0.00000 -0.00002 -0.00001 2.61786 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61718 0.00000 0.00000 0.00000 -0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00001 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00001 1.56334 A2 1.86060 -0.00001 -0.00003 0.00000 -0.00003 1.86057 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11300 0.00000 0.00000 0.00001 0.00001 2.11301 A5 2.25553 0.00000 0.00000 -0.00001 0.00000 2.25552 A6 1.78839 -0.00001 0.00000 0.00000 0.00000 1.78840 A7 1.78572 0.00000 0.00001 0.00000 0.00000 1.78573 A8 1.95765 0.00000 0.00001 0.00000 0.00000 1.95765 A9 2.00892 0.00000 0.00000 0.00000 0.00000 2.00891 A10 2.12275 0.00000 0.00000 0.00002 0.00002 2.12277 A11 2.15150 0.00000 0.00000 -0.00002 -0.00002 2.15148 A12 1.92893 0.00000 0.00000 0.00001 0.00001 1.92893 A13 2.14435 0.00000 0.00002 -0.00002 0.00000 2.14435 A14 2.20988 0.00000 -0.00002 0.00001 -0.00001 2.20987 A15 1.95445 0.00001 0.00000 0.00005 0.00005 1.95450 A16 1.90066 0.00000 0.00002 -0.00004 -0.00002 1.90064 A17 1.86034 -0.00001 -0.00002 -0.00003 -0.00005 1.86029 A18 1.93135 0.00000 -0.00001 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 -0.00001 -0.00002 1.91786 A20 1.89703 0.00001 0.00001 0.00003 0.00004 1.89708 A21 1.91353 0.00000 0.00001 0.00000 0.00001 1.91354 A22 1.92952 -0.00001 0.00000 -0.00009 -0.00009 1.92943 A23 1.86967 0.00000 -0.00001 -0.00001 -0.00003 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90803 0.00000 0.00002 0.00005 0.00007 1.90810 A26 1.92751 0.00000 0.00000 0.00004 0.00004 1.92755 A27 1.94413 0.00000 0.00000 -0.00001 -0.00001 1.94412 A28 1.92664 0.00000 0.00004 -0.00007 -0.00003 1.92661 A29 1.88491 0.00000 -0.00001 -0.00001 -0.00002 1.88490 A30 1.91486 -0.00001 -0.00004 0.00002 -0.00002 1.91484 A31 1.90221 0.00000 0.00001 0.00001 0.00002 1.90222 A32 1.88990 0.00000 0.00001 0.00006 0.00006 1.88996 A33 1.92285 0.00000 -0.00004 0.00005 0.00001 1.92286 A34 1.92530 0.00000 0.00002 -0.00002 0.00000 1.92530 A35 1.92876 0.00000 0.00002 -0.00003 -0.00001 1.92875 A36 1.89868 0.00000 0.00000 -0.00001 -0.00001 1.89867 A37 1.89669 0.00000 -0.00001 0.00001 0.00000 1.89669 A38 1.89082 0.00000 0.00000 0.00000 0.00001 1.89083 A39 1.98478 0.00000 -0.00001 0.00000 0.00000 1.98477 A40 2.14642 -0.00001 -0.00001 0.00000 -0.00002 2.14641 A41 2.15189 0.00001 0.00002 0.00000 0.00002 2.15191 A42 1.92595 0.00000 -0.00001 0.00000 -0.00001 1.92594 A43 2.10973 0.00000 0.00001 -0.00001 0.00000 2.10974 A44 2.24729 0.00000 -0.00001 0.00001 0.00000 2.24729 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 2.20842 0.00000 0.00000 0.00001 0.00000 2.20842 A48 2.11334 0.00000 -0.00001 0.00002 0.00002 2.11336 A49 2.09043 0.00000 0.00000 -0.00001 0.00000 2.09042 A50 2.07942 0.00000 0.00000 -0.00002 -0.00001 2.07940 A51 2.10629 0.00000 0.00000 0.00001 0.00001 2.10630 A52 2.10028 0.00000 0.00000 0.00000 -0.00001 2.10027 A53 2.07647 0.00000 0.00001 -0.00001 0.00000 2.07647 A54 2.08792 0.00000 0.00001 0.00001 0.00002 2.08793 A55 2.09921 0.00000 0.00001 0.00000 0.00001 2.09921 A56 2.09602 0.00000 -0.00001 -0.00001 -0.00002 2.09600 A57 2.09183 0.00000 0.00001 0.00001 0.00001 2.09184 A58 2.09283 0.00000 0.00001 0.00001 0.00002 2.09285 A59 2.09852 -0.00001 -0.00001 -0.00002 -0.00003 2.09849 A60 2.08785 0.00001 0.00001 0.00001 0.00002 2.08787 A61 2.09575 0.00000 -0.00001 -0.00001 -0.00002 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 -0.00001 0.00001 0.00000 2.10633 A64 2.08528 0.00000 0.00000 -0.00002 -0.00002 2.08526 A65 2.09156 0.00000 0.00000 0.00001 0.00002 2.09158 A66 2.09925 0.00000 0.00000 -0.00002 -0.00002 2.09923 A67 2.13977 0.00000 0.00000 0.00001 0.00001 2.13977 A68 2.04376 0.00000 0.00000 0.00001 0.00001 2.04377 A69 2.09305 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 -0.00001 0.00001 0.00001 2.08884 A71 2.10130 0.00000 0.00001 -0.00001 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07606 0.00000 -0.00001 0.00000 -0.00001 2.07605 A74 2.13823 0.00000 0.00001 0.00000 0.00001 2.13823 A75 2.06202 0.00000 0.00000 0.00000 -0.00001 2.06201 A76 2.10254 0.00000 0.00000 0.00001 0.00001 2.10255 A77 2.11862 0.00000 0.00001 0.00000 0.00000 2.11862 A78 2.08162 0.00000 0.00000 0.00001 0.00001 2.08163 A79 2.11828 0.00000 0.00001 -0.00001 0.00000 2.11827 A80 2.08329 0.00000 -0.00001 0.00000 -0.00001 2.08328 A81 2.08374 0.00001 0.00001 0.00002 0.00003 2.08377 A82 2.05170 0.00000 0.00000 -0.00001 -0.00001 2.05169 A83 2.14770 -0.00001 0.00000 -0.00001 -0.00002 2.14768 A84 3.14150 0.00000 -0.00005 0.00005 0.00000 3.14150 A85 3.14202 -0.00001 -0.00006 -0.00007 -0.00013 3.14189 D1 0.00015 0.00001 0.00002 0.00016 0.00018 0.00033 D2 3.12740 0.00001 0.00000 0.00022 0.00021 3.12762 D3 0.00818 -0.00001 -0.00002 -0.00017 -0.00019 0.00799 D4 -3.11301 0.00000 -0.00002 -0.00007 -0.00009 -3.11310 D5 1.26443 0.00000 -0.00012 0.00014 0.00002 1.26445 D6 -0.84906 0.00000 -0.00012 0.00019 0.00007 -0.84898 D7 -2.95011 0.00000 -0.00011 0.00020 0.00009 -2.95001 D8 0.00499 0.00000 0.00002 0.00010 0.00013 0.00511 D9 3.08686 0.00000 -0.00004 0.00005 0.00001 3.08688 D10 -0.00600 0.00000 -0.00002 -0.00008 -0.00010 -0.00610 D11 -3.14010 0.00000 -0.00003 -0.00004 -0.00007 -3.14017 D12 -3.08155 0.00000 0.00004 -0.00002 0.00002 -3.08152 D13 0.06754 0.00000 0.00004 0.00002 0.00005 0.06759 D14 -1.58269 0.00000 -0.00011 0.00031 0.00019 -1.58250 D15 2.55886 0.00000 -0.00012 0.00030 0.00018 2.55905 D16 0.51518 0.00000 -0.00013 0.00030 0.00017 0.51535 D17 1.48625 0.00000 -0.00018 0.00024 0.00005 1.48630 D18 -0.65538 0.00000 -0.00019 0.00023 0.00004 -0.65534 D19 -2.69906 0.00000 -0.00020 0.00023 0.00003 -2.69903 D20 -0.00255 0.00000 -0.00002 -0.00009 -0.00011 -0.00266 D21 3.13205 0.00000 -0.00002 -0.00004 -0.00005 3.13200 D22 -0.00087 0.00000 0.00000 0.00005 0.00005 -0.00082 D23 -3.13535 0.00000 0.00000 -0.00001 -0.00001 -3.13536 D24 0.00408 0.00000 0.00001 0.00002 0.00003 0.00411 D25 3.13783 0.00000 0.00002 -0.00002 0.00000 3.13783 D26 -0.00846 0.00000 -0.00002 -0.00010 -0.00012 -0.00858 D27 -3.13566 0.00000 0.00001 -0.00016 -0.00015 -3.13581 D28 0.01518 0.00000 0.00001 -0.00004 -0.00003 0.01515 D29 -3.13629 0.00000 0.00001 -0.00001 0.00000 -3.13629 D30 0.95287 0.00000 -0.00021 -0.00010 -0.00030 0.95257 D31 3.07510 -0.00001 -0.00021 -0.00020 -0.00041 3.07469 D32 -1.09186 0.00000 -0.00020 -0.00011 -0.00032 -1.09217 D33 3.07698 0.00000 -0.00019 -0.00011 -0.00030 3.07668 D34 -1.08398 -0.00001 -0.00019 -0.00022 -0.00041 -1.08439 D35 1.03225 0.00000 -0.00018 -0.00013 -0.00031 1.03193 D36 -1.11111 0.00000 -0.00018 -0.00008 -0.00026 -1.11137 D37 1.01111 0.00000 -0.00018 -0.00019 -0.00037 1.01074 D38 3.12734 0.00000 -0.00017 -0.00010 -0.00027 3.12707 D39 -1.04244 0.00000 -0.00003 0.00016 0.00012 -1.04231 D40 1.08940 0.00000 -0.00006 0.00013 0.00007 1.08947 D41 -3.13070 0.00000 -0.00004 0.00015 0.00012 -3.13058 D42 3.12814 0.00001 -0.00004 0.00021 0.00017 3.12831 D43 -1.02321 0.00000 -0.00006 0.00018 0.00012 -1.02309 D44 1.03987 0.00000 -0.00004 0.00021 0.00017 1.04004 D45 1.02367 0.00000 -0.00005 0.00011 0.00006 1.02373 D46 -3.12767 -0.00001 -0.00008 0.00008 0.00000 -3.12767 D47 -1.06459 0.00000 -0.00006 0.00011 0.00005 -1.06454 D48 -0.02873 0.00000 0.00001 -0.00006 -0.00005 -0.02878 D49 -3.13848 0.00000 -0.00001 0.00002 0.00001 -3.13847 D50 2.04349 0.00000 0.00001 -0.00004 -0.00002 2.04347 D51 -1.06626 0.00000 0.00000 0.00004 0.00004 -1.06622 D52 -2.13106 0.00000 0.00002 0.00003 0.00005 -2.13101 D53 1.04237 0.00000 0.00001 0.00011 0.00011 1.04248 D54 1.00700 0.00000 -0.00007 0.00010 0.00003 1.00703 D55 3.10348 0.00000 -0.00009 0.00012 0.00003 3.10351 D56 -1.08921 0.00000 -0.00005 0.00008 0.00003 -1.08918 D57 -1.13163 0.00000 -0.00009 0.00018 0.00009 -1.13154 D58 0.96485 0.00000 -0.00011 0.00019 0.00009 0.96494 D59 3.05534 0.00000 -0.00007 0.00016 0.00009 3.05543 D60 3.08498 0.00000 -0.00008 0.00010 0.00002 3.08500 D61 -1.10172 0.00000 -0.00009 0.00011 0.00002 -1.10171 D62 0.98877 0.00000 -0.00006 0.00008 0.00002 0.98878 D63 2.37024 0.00000 0.00031 -0.00065 -0.00034 2.36990 D64 -0.78707 0.00000 0.00028 -0.00058 -0.00030 -0.78737 D65 -1.76397 0.00000 0.00030 -0.00069 -0.00039 -1.76436 D66 1.36191 0.00000 0.00027 -0.00062 -0.00035 1.36156 D67 0.31021 0.00000 0.00030 -0.00064 -0.00034 0.30987 D68 -2.84709 0.00000 0.00026 -0.00057 -0.00031 -2.84740 D69 -0.01476 0.00001 0.00001 0.00016 0.00017 -0.01460 D70 3.13756 0.00000 0.00001 0.00012 0.00013 3.13769 D71 3.10438 0.00000 0.00001 0.00004 0.00005 3.10443 D72 -0.02649 0.00000 0.00001 0.00001 0.00002 -0.02647 D73 2.83138 0.00000 -0.00014 0.00036 0.00022 2.83159 D74 -0.30799 0.00000 -0.00014 0.00034 0.00021 -0.30778 D75 -0.32144 0.00000 -0.00014 0.00039 0.00025 -0.32118 D76 2.82238 0.00000 -0.00013 0.00038 0.00024 2.82263 D77 3.13260 0.00000 -0.00001 0.00000 -0.00001 3.13259 D78 -0.02753 0.00000 -0.00002 0.00001 -0.00001 -0.02754 D79 -0.01121 0.00000 -0.00001 0.00001 0.00000 -0.01121 D80 3.11186 0.00000 -0.00003 0.00002 0.00000 3.11185 D81 -3.13625 0.00000 0.00001 0.00000 0.00001 -3.13623 D82 -0.00118 0.00000 0.00002 0.00000 0.00002 -0.00116 D83 0.00753 0.00000 0.00001 -0.00001 0.00000 0.00753 D84 -3.14059 0.00000 0.00002 -0.00001 0.00001 -3.14058 D85 0.00729 0.00000 0.00000 -0.00001 -0.00001 0.00729 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11602 0.00000 0.00002 -0.00002 0.00000 -3.11602 D88 0.01590 0.00000 0.00001 -0.00001 0.00000 0.01590 D89 3.13795 0.00000 0.00001 0.00000 0.00001 3.13796 D90 0.00038 0.00000 0.00001 0.00000 0.00001 0.00039 D91 0.00601 0.00000 0.00002 -0.00001 0.00001 0.00602 D92 -3.13156 0.00000 0.00001 -0.00001 0.00001 -3.13155 D93 -3.14157 0.00000 -0.00001 0.00001 -0.00001 -3.14157 D94 0.00319 0.00000 -0.00001 0.00001 0.00000 0.00319 D95 -0.00400 0.00000 -0.00001 0.00000 -0.00001 -0.00401 D96 3.14076 0.00000 -0.00001 0.00000 -0.00001 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13506 0.00000 -0.00001 0.00000 -0.00001 -3.13506 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00336 0.00000 -0.00001 0.00000 -0.00001 0.00335 D101 -3.10969 0.00000 -0.00001 0.00006 0.00005 -3.10964 D102 0.02721 0.00000 -0.00003 0.00006 0.00002 0.02723 D103 0.00177 0.00000 0.00000 -0.00001 -0.00001 0.00176 D104 3.13867 0.00000 -0.00002 -0.00002 -0.00004 3.13863 D105 -0.02215 0.00000 0.00002 0.00001 0.00003 -0.02212 D106 3.10877 0.00000 0.00000 -0.00006 -0.00006 3.10871 D107 -3.13286 0.00000 0.00001 0.00008 0.00009 -3.13277 D108 -0.00194 0.00000 -0.00001 0.00001 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 -0.00001 -0.00001 3.13916 D110 -0.00046 0.00000 0.00001 0.00001 0.00002 -0.00044 D111 0.00230 0.00000 0.00002 -0.00001 0.00002 0.00232 D112 -3.13733 0.00000 0.00004 0.00001 0.00005 -3.13728 D113 -3.14042 0.00000 -0.00001 0.00001 0.00001 -3.14041 D114 0.00061 0.00000 0.00000 0.00001 0.00001 0.00063 D115 -0.00080 0.00000 -0.00002 0.00000 -0.00002 -0.00082 D116 3.14024 0.00000 -0.00001 -0.00001 -0.00002 3.14022 D117 0.00067 0.00000 0.00001 0.00001 0.00002 0.00069 D118 3.14115 0.00000 0.00001 -0.00002 -0.00001 3.14114 D119 -3.14036 0.00000 0.00000 0.00001 0.00001 -3.14035 D120 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D121 3.13182 0.00000 -0.00001 -0.00008 -0.00009 3.13173 D122 0.00072 0.00000 0.00001 -0.00001 -0.00001 0.00072 D123 -0.00868 0.00000 -0.00001 -0.00005 -0.00007 -0.00875 D124 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001937 0.000006 NO RMS Displacement 0.000343 0.000004 NO Predicted change in Energy=-1.754911D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993004 7.927340 6.677125 2 9 0 -2.006957 10.812483 2.835608 3 9 0 2.412057 9.469307 -0.000092 4 8 0 1.072868 8.393335 4.471174 5 7 0 1.117288 11.169546 5.084547 6 7 0 2.151798 10.906203 5.914781 7 7 0 2.699653 12.550944 4.462916 8 7 0 -0.511400 7.358215 6.486158 9 7 0 3.790000 4.282298 11.978556 10 6 0 3.071522 11.759154 5.503519 11 6 0 1.464082 12.145419 4.227683 12 6 0 -0.104927 10.396084 5.145305 13 6 0 -0.064557 9.168972 4.193391 14 6 0 -1.365292 8.319429 4.372099 15 6 0 -1.373894 7.104255 3.433435 16 6 0 -1.499462 7.859255 5.800290 17 6 0 -2.209293 7.235439 8.040439 18 6 0 -0.890949 7.007044 7.765237 19 6 0 2.998008 4.744564 11.268388 20 6 0 0.109723 6.429007 8.681316 21 6 0 -0.108205 6.398827 10.064174 22 6 0 0.833054 5.844066 10.916331 23 6 0 2.017622 5.316383 10.389563 24 6 0 2.251240 5.348787 9.010441 25 6 0 1.300515 5.902374 8.167233 26 6 0 0.062421 9.652355 2.751320 27 6 0 1.187934 9.325365 1.997114 28 6 0 1.313279 9.799603 0.701556 29 6 0 0.353025 10.600265 0.105793 30 6 0 -0.775508 10.932643 0.846831 31 6 0 -0.899234 10.457794 2.141251 32 1 0 4.042586 11.816373 5.974658 33 1 0 0.794603 12.524991 3.469296 34 1 0 0.904434 7.946364 5.320332 35 1 0 -2.219871 8.957049 4.135806 36 1 0 -2.757802 7.021715 8.945637 37 1 0 -1.011288 6.826150 10.485780 38 1 0 0.658591 5.826171 11.985908 39 1 0 3.169860 4.940094 8.605324 40 1 0 1.475201 5.923776 7.098051 41 1 0 1.961185 8.705262 2.430120 42 1 0 0.485571 10.953816 -0.909428 43 1 0 -1.558770 11.555990 0.432512 44 1 0 -0.946178 11.045191 4.900657 45 1 0 -0.210450 10.061356 6.177586 46 1 0 -0.494734 6.482304 3.614522 47 1 0 -2.270518 6.502926 3.599836 48 1 0 -1.365189 7.426721 2.389881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904446 0.000000 3 F 8.727976 5.419687 0.000000 4 O 4.649160 4.244135 4.789922 0.000000 5 N 5.471993 3.866023 5.515504 2.843509 0.000000 6 N 5.993645 5.175455 6.092465 3.092345 1.352350 7 N 7.660729 5.274709 5.431173 4.464550 2.190562 8 N 2.553180 5.243585 7.421236 2.764334 4.375316 9 N 9.348832 12.642846 13.125997 8.980213 10.104699 10 C 7.269018 5.814197 5.997335 4.048344 2.083796 11 C 6.607387 3.970227 5.092575 3.780273 1.344175 12 C 4.096602 3.020895 5.802520 2.419226 1.447670 13 C 4.035640 2.884029 4.879458 1.404461 2.488616 14 C 2.848916 2.997975 5.891234 2.441291 3.846291 15 C 3.717595 3.809084 5.631696 2.953857 5.045666 16 C 1.733246 4.215264 7.178905 2.944262 4.279918 17 C 1.718009 6.318738 9.539244 4.985275 5.939751 18 C 2.539600 6.326775 8.790502 4.077896 5.342803 19 C 8.191580 11.531743 12.232954 7.951214 9.113583 20 C 3.986063 7.607069 9.482141 4.744632 6.035284 21 C 4.704309 8.679735 10.819844 6.054309 7.004162 22 C 6.078620 9.901966 11.610509 6.935153 7.902610 23 C 6.760596 10.171853 11.195860 6.737027 7.950681 24 C 6.292487 9.279697 9.909300 5.591313 7.111942 25 C 4.975461 7.967106 8.981299 4.462910 6.105704 26 C 5.265287 2.373885 3.622784 2.358820 2.976333 27 C 6.429402 3.622420 2.346919 2.646298 3.596976 28 C 7.599794 4.074810 1.344886 4.030559 4.596277 29 C 7.843649 3.614753 2.351572 4.944215 5.069139 30 C 6.923977 2.342251 3.608213 4.795877 4.647261 31 C 5.600109 1.354617 4.065354 3.685067 3.638123 32 H 8.069545 6.889006 6.623064 4.774607 3.125388 33 H 6.765688 3.344097 4.897960 4.260490 2.133165 34 H 4.126896 4.781704 5.735781 0.974280 3.238797 35 H 2.848919 2.275628 6.230796 3.357436 4.114837 36 H 2.453900 7.229533 10.618108 6.047826 6.865045 37 H 4.432344 8.683740 11.342798 6.555553 7.250465 38 H 6.777333 10.756229 12.649556 7.951930 8.740186 39 H 7.114948 9.724917 9.754036 5.780437 7.444125 40 H 4.914906 7.361611 7.989501 3.627821 5.630312 41 H 6.571621 4.511203 2.587079 2.247734 3.718984 42 H 8.877828 4.500885 2.596539 5.987642 6.031032 43 H 7.363377 2.555102 4.506535 5.765301 5.380711 44 H 4.131141 2.333203 6.146421 3.360557 2.075373 45 H 3.542057 3.867874 6.737342 2.709436 2.045901 46 H 4.208209 4.652309 5.516978 2.615964 5.170089 47 H 3.467081 4.384722 6.609493 3.938414 5.954741 48 H 4.613119 3.474755 4.914439 3.348171 5.237620 6 7 8 9 10 6 N 0.000000 7 N 2.261246 0.000000 8 N 4.472954 6.431859 0.000000 9 N 9.128482 11.226941 7.624287 0.000000 10 C 1.320059 1.359439 5.759442 9.916940 0.000000 11 C 2.203386 1.321522 5.649828 11.283377 2.088258 12 C 2.438263 3.602048 3.345408 9.962036 3.475070 13 C 3.300512 4.376212 2.955553 9.967246 4.273226 14 C 4.630463 5.868368 2.474330 10.036616 5.726878 15 C 5.748251 6.878956 3.182375 10.375372 6.761290 16 C 4.756963 6.436853 1.302967 8.885044 6.015910 17 C 6.083753 8.071618 2.305147 7.760240 7.401822 18 C 5.280714 7.384618 1.379646 6.862040 6.587799 19 C 8.206276 10.360648 6.482039 1.159862 9.079845 20 C 5.645269 7.872785 2.463319 5.387448 6.876126 21 C 6.530047 8.781042 3.726283 4.831207 7.722910 22 C 7.237390 9.492785 4.871000 3.508700 8.324514 23 C 7.161547 9.377056 5.079527 2.595295 8.154350 24 C 6.362221 8.529485 4.247586 3.509258 7.352833 25 C 5.553064 7.738413 2.868540 4.832015 6.673358 26 C 3.993133 4.276256 4.420562 11.308150 4.589976 27 C 4.333151 4.332417 5.187382 11.481832 4.665416 28 C 5.394942 4.862073 6.538460 12.796310 5.476323 29 C 6.088803 5.319430 7.208827 13.881355 6.153755 30 C 5.852686 5.269887 6.681938 13.747227 6.096515 31 C 4.873335 4.766906 5.351264 12.525903 5.363328 32 H 2.099303 2.151378 6.393403 9.637058 1.080838 33 H 3.231540 2.148760 6.123944 12.219735 3.147845 34 H 3.266486 5.015987 1.926048 8.129196 4.389441 35 H 5.106412 6.101212 3.316519 10.930718 6.141764 36 H 6.955537 8.969446 3.347923 7.718596 8.262719 37 H 6.895359 9.100507 4.065705 5.634886 8.113371 38 H 8.055742 10.294849 5.827803 3.491321 9.112842 39 H 6.623437 8.677884 4.887724 3.492272 7.492025 40 H 5.165510 7.236199 2.525591 5.645536 6.256390 41 H 4.125935 4.412128 4.937577 10.680816 4.472682 42 H 7.024843 6.026198 8.283538 14.883835 6.961437 43 H 6.651753 5.947122 7.440762 14.656980 6.869934 44 H 3.262702 3.968752 4.036909 10.874960 4.124937 45 H 2.522509 4.196051 2.737291 9.113307 3.756092 46 H 5.645016 6.910302 3.002298 9.651738 6.643164 47 H 6.656177 7.875660 3.486670 10.576579 7.732356 48 H 6.074613 6.861347 4.184870 11.331640 6.938957 11 12 13 14 15 11 C 0.000000 12 C 2.522695 0.000000 13 C 3.346213 1.553568 0.000000 14 C 4.760715 2.549286 1.563833 0.000000 15 C 5.839372 3.921340 2.560264 1.535517 0.000000 16 C 5.443058 2.968035 2.521198 1.506483 2.487528 17 C 7.220713 4.774917 4.810221 3.917154 4.683971 18 C 6.668085 4.355165 4.256166 3.668889 4.359724 19 C 10.329429 8.891570 8.888772 8.909368 9.277292 20 C 7.372007 5.318566 5.261108 4.931401 5.495210 21 C 8.340266 6.338245 6.491665 6.137483 6.787216 22 C 9.211040 7.409819 7.553717 7.333971 7.902685 23 C 9.214711 7.603343 7.587520 7.528099 7.942706 24 C 8.347969 6.779823 6.569680 6.589251 6.879408 25 C 7.383929 5.594707 5.322171 5.229888 5.568287 26 C 3.218643 2.512429 1.526221 2.538106 3.003514 27 C 3.606162 3.567777 2.533145 3.629245 3.682296 28 C 4.237826 4.702553 3.806447 4.778968 4.684971 29 C 4.540036 5.064394 4.351026 5.133828 5.126161 30 C 4.232818 4.383429 3.849084 4.427668 4.658877 31 C 3.575827 3.107904 2.563011 3.125139 3.625088 32 H 3.131912 4.461717 5.200987 6.636411 7.615781 33 H 1.080476 2.854892 3.539115 4.813206 5.838497 34 H 4.374831 2.655291 1.924503 2.487967 3.075761 35 H 4.872951 2.750072 2.166473 1.092108 2.154495 36 H 8.144675 5.732942 5.869253 4.953826 5.683871 37 H 8.578219 6.487418 6.780802 6.303356 7.067135 38 H 10.038514 8.262016 8.510029 8.263324 8.883090 39 H 8.601751 7.243189 6.914479 7.064539 7.216490 40 H 6.851860 5.129480 4.619438 4.608511 4.789602 41 H 3.913186 3.807877 2.725395 3.871123 3.833094 42 H 5.363517 6.108973 5.433882 6.185484 6.094029 43 H 4.887574 5.066503 4.698376 5.102265 5.371933 44 H 2.733633 1.090365 2.190360 2.807990 4.226896 45 H 3.309002 1.090313 2.180519 2.761838 4.198620 46 H 6.023603 4.220535 2.781785 2.169521 1.092034 47 H 6.795524 4.715393 3.510894 2.171522 1.092346 48 H 5.800724 4.242374 2.824842 2.173964 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226560 1.365991 0.000000 19 C 7.734897 6.613630 5.702181 0.000000 20 C 3.596581 2.537497 1.474677 4.227586 0.000000 21 C 4.716901 3.034797 2.503543 3.719580 1.400250 22 C 5.972897 4.411638 3.775460 2.453543 2.420879 23 C 6.316447 5.202689 4.266756 1.435433 2.792153 24 C 5.538527 4.939303 3.764798 2.453787 2.421011 25 C 4.155920 3.756580 2.486848 3.720103 1.399861 26 C 3.866640 6.243152 5.748561 10.258875 6.749597 27 C 4.882185 7.240906 6.554969 10.498410 7.364101 28 C 6.137879 8.534791 7.909020 11.834258 8.745630 29 C 6.585753 8.991448 8.551362 12.879778 9.539297 30 C 5.874230 8.214198 7.955375 12.694116 9.079952 31 C 4.527830 6.848376 6.598255 11.451380 7.747359 32 H 6.812010 8.021122 7.118679 8.895235 7.198411 33 H 5.697839 7.609081 7.193326 11.234584 8.049549 34 H 2.452889 4.195200 3.175420 7.072054 3.772288 35 H 2.120059 4.267343 4.329125 9.790047 5.699094 36 H 3.489713 1.079779 2.208777 6.611349 2.940045 37 H 4.822804 2.753620 2.729204 4.584750 2.161129 38 H 6.859482 5.077157 4.648612 2.675366 3.403674 39 H 6.179991 5.875627 4.633379 2.675756 3.403980 40 H 3.778741 4.022940 2.686498 4.593603 2.150934 41 H 4.904065 7.143455 6.283478 9.740488 6.905556 42 H 7.650947 10.059262 9.629208 13.898430 10.611199 43 H 6.517853 8.773306 8.654927 13.585873 9.854572 44 H 3.356434 5.095871 4.951313 9.787875 6.059493 45 H 2.579370 3.930827 3.508922 8.029866 4.423249 46 H 2.771833 4.805796 4.202473 8.590731 5.103001 47 H 2.697435 4.501031 4.416776 9.468680 5.611814 48 H 3.440350 5.716460 5.412531 10.249846 6.538575 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789251 2.426721 1.399145 0.000000 25 C 2.414403 2.789169 2.407567 1.386123 0.000000 26 C 8.005772 9.042364 8.998123 7.904949 6.702786 27 C 8.678828 9.581118 9.337747 8.132069 7.056905 28 C 10.062033 10.964421 10.698264 9.472439 8.421692 29 C 10.818233 11.820304 11.681020 10.510661 9.378418 30 C 10.293697 11.396312 11.419618 10.343363 9.121500 31 C 8.937206 10.064261 10.147749 9.122127 7.867859 32 H 7.956319 8.389856 8.114293 7.365770 6.877625 33 H 9.046401 10.004728 10.067269 9.182809 8.135454 34 H 5.091596 5.978291 5.818341 4.709373 3.526985 35 H 6.793319 8.061423 8.385719 7.534750 6.162513 36 H 2.942699 4.262011 5.272358 5.281420 4.281212 37 H 1.084397 2.133416 3.385698 3.873412 3.401979 38 H 2.146852 1.083860 2.157583 3.408495 3.873003 39 H 3.873223 3.408604 2.157025 1.083980 2.147640 40 H 3.395693 3.872721 3.390752 2.142448 1.083569 41 H 8.238981 9.026345 8.651036 7.392610 6.419278 42 H 11.896237 12.887160 12.719868 11.529863 10.419548 43 H 11.021315 12.176098 12.282758 11.252840 9.998239 44 H 6.996628 8.148969 8.469441 7.717695 6.493590 45 H 5.341361 6.428852 6.724569 6.024391 4.851684 46 H 6.461764 7.448946 7.319323 6.159641 4.928125 47 H 6.817192 7.974795 8.117661 7.145137 5.828727 48 H 7.844193 8.946364 8.938225 7.824844 6.542737 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405797 1.385310 0.000000 29 C 2.825207 2.428896 1.384948 0.000000 30 C 2.443018 2.785964 2.380738 1.390395 0.000000 31 C 1.394882 2.378958 2.720505 2.394063 1.384309 32 H 5.560089 5.493179 6.270733 7.038136 7.091517 33 H 3.050183 3.543958 3.918820 3.900348 3.446468 34 H 3.196750 3.609126 4.993469 5.876960 5.634915 35 H 2.758461 4.040148 4.998711 5.055784 4.099574 36 H 7.296813 8.316105 9.604959 10.031256 9.209533 37 H 8.304346 9.118120 10.486948 11.128765 10.479895 38 H 10.013627 10.597197 11.981377 12.807126 12.337412 39 H 8.132093 8.174783 9.462097 10.593117 10.567439 40 H 5.898502 6.137825 7.480870 8.486490 8.320588 41 H 2.146033 1.081637 2.145995 3.402897 3.867494 42 H 3.908188 3.404872 2.147691 1.083163 2.162224 43 H 3.410126 3.868856 3.377269 2.162201 1.083384 44 H 2.752619 3.992843 4.928396 4.987646 4.058978 45 H 3.461364 4.469173 5.690094 6.121650 5.430965 46 H 3.332381 3.678365 4.770613 5.476082 5.248281 47 H 4.010173 4.742970 5.666719 5.989949 5.425539 48 H 2.668737 3.205862 3.956665 4.270913 3.875592 31 32 33 34 35 31 C 0.000000 32 H 6.400182 0.000000 33 H 2.984307 4.162736 0.000000 34 H 4.434755 5.025247 4.939861 0.000000 35 H 2.823927 7.125691 4.718209 3.490826 0.000000 36 H 7.846055 8.835199 8.537912 5.235436 5.212424 37 H 9.101239 8.413929 9.217868 5.621986 6.806142 38 H 10.990725 9.136141 10.836299 6.998969 8.928160 39 H 9.422674 7.413856 9.463155 4.996097 8.072281 40 H 7.124965 6.525043 7.563539 2.752622 5.623985 41 H 3.367018 5.155094 4.126879 3.169538 4.522609 42 H 3.386793 7.796602 4.662329 6.930377 6.063075 43 H 2.135605 7.884058 3.962245 6.556489 4.572300 44 H 2.821624 5.161004 2.696095 3.633678 2.562738 45 H 4.113829 4.605386 3.796639 2.539891 3.070200 46 H 4.258951 7.389845 6.180416 2.647816 3.061405 47 H 4.432704 8.586488 6.758496 3.888951 2.512479 48 H 3.076741 7.833499 5.641117 3.742828 2.473993 36 37 38 39 40 36 H 0.000000 37 H 2.336792 0.000000 38 H 4.726977 2.457405 0.000000 39 H 6.291752 4.957351 4.303482 0.000000 40 H 4.747353 4.298094 4.956564 2.472119 0.000000 41 H 8.219193 8.789785 10.064741 7.332840 5.455496 42 H 11.095188 12.211838 13.878486 11.571550 9.507913 43 H 9.719600 11.123818 13.085430 11.529305 9.238844 44 H 5.986000 6.999867 8.945067 8.242483 6.076225 45 H 4.836375 5.446874 7.240762 6.599071 4.561606 46 H 5.816634 6.899221 8.475894 6.380891 4.040739 47 H 5.392975 7.007593 8.908641 7.556128 5.157842 48 H 6.714264 8.125855 9.936860 8.085897 5.700310 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950471 2.518481 0.000000 44 H 4.475665 5.984593 4.538778 0.000000 45 H 4.538556 7.176817 6.087510 1.771941 0.000000 46 H 3.517938 6.435957 6.082733 4.762130 4.411318 47 H 4.911805 6.909407 6.005995 4.906952 4.852947 48 H 3.563853 5.172152 4.573798 4.424126 4.756200 46 47 48 46 H 0.000000 47 H 1.775965 0.000000 48 H 1.774644 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319003 0.0729755 0.0655484 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4727546985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4302994765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000190 0.000096 -0.000103 Rot= 1.000000 -0.000003 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 4.17D-15 for 3042 2472. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738099 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 -0.000001476 0.000009370 0.000004622 2 9 0.000001673 -0.000001916 0.000000977 3 9 0.000001549 -0.000001494 -0.000003555 4 8 0.000004392 -0.000006646 0.000007950 5 7 0.000000736 0.000003564 -0.000005150 6 7 0.000003080 0.000001089 0.000012955 7 7 0.000002018 0.000001827 -0.000002709 8 7 -0.000009039 0.000004842 -0.000004411 9 7 -0.000004010 -0.000000750 -0.000005567 10 6 -0.000005569 -0.000010311 -0.000008385 11 6 0.000001551 -0.000003614 0.000002239 12 6 0.000004494 -0.000008292 -0.000002636 13 6 -0.000005465 0.000010591 -0.000004728 14 6 0.000001736 0.000002579 0.000003405 15 6 -0.000002663 0.000003551 0.000001158 16 6 0.000005405 -0.000010973 0.000001788 17 6 -0.000002484 -0.000003302 -0.000003266 18 6 0.000002254 0.000002142 0.000004269 19 6 0.000005625 -0.000006205 0.000003468 20 6 -0.000000452 0.000000610 0.000000102 21 6 0.000001748 -0.000002416 -0.000000481 22 6 -0.000000998 0.000000234 -0.000004068 23 6 -0.000001007 -0.000000869 -0.000001634 24 6 -0.000004079 -0.000000012 -0.000002161 25 6 0.000002172 -0.000001631 -0.000000069 26 6 0.000000202 0.000003192 0.000002949 27 6 0.000003704 -0.000002108 -0.000003144 28 6 -0.000007759 0.000000893 0.000006066 29 6 0.000000679 0.000001334 -0.000003451 30 6 0.000001975 0.000000203 0.000000083 31 6 -0.000001909 0.000005531 0.000004427 32 1 0.000001829 -0.000001841 -0.000001543 33 1 0.000002254 0.000001825 0.000000070 34 1 0.000006421 -0.000000627 -0.000001914 35 1 -0.000003340 0.000003534 0.000000878 36 1 0.000000805 0.000001356 0.000001095 37 1 0.000000796 0.000000225 0.000001811 38 1 0.000000494 -0.000001020 0.000000474 39 1 -0.000000176 -0.000002574 -0.000002090 40 1 -0.000000283 -0.000000691 -0.000000957 41 1 -0.000001967 0.000000846 -0.000001346 42 1 -0.000001506 0.000000667 0.000000987 43 1 -0.000001056 0.000002046 0.000001237 44 1 0.000001901 0.000002453 -0.000000123 45 1 0.000002484 0.000000705 0.000001323 46 1 -0.000002774 0.000001387 -0.000000127 47 1 -0.000002371 0.000000872 0.000000341 48 1 -0.000001591 -0.000000175 -0.000001159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012955 RMS 0.000003661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014446 RMS 0.000002427 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= -1.14D-08 DEPred=-1.75D-08 R= 6.52D-01 Trust test= 6.52D-01 RLast= 1.60D-03 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00211 0.00296 0.00351 0.00752 0.00895 Eigenvalues --- 0.01022 0.01116 0.01297 0.01541 0.01635 Eigenvalues --- 0.01798 0.01872 0.02053 0.02103 0.02113 Eigenvalues --- 0.02156 0.02163 0.02190 0.02192 0.02198 Eigenvalues --- 0.02205 0.02217 0.02222 0.02225 0.02243 Eigenvalues --- 0.02252 0.02263 0.02274 0.02278 0.02369 Eigenvalues --- 0.02403 0.02463 0.02532 0.02583 0.03038 Eigenvalues --- 0.04299 0.04581 0.04814 0.05092 0.05381 Eigenvalues --- 0.05552 0.05617 0.05922 0.06005 0.06542 Eigenvalues --- 0.06925 0.08397 0.08460 0.09478 0.12681 Eigenvalues --- 0.15606 0.15719 0.15906 0.15968 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16005 0.16025 0.16152 0.16892 0.17684 Eigenvalues --- 0.18774 0.19236 0.20627 0.22022 0.22276 Eigenvalues --- 0.22564 0.22880 0.23318 0.23381 0.23704 Eigenvalues --- 0.23916 0.24591 0.24639 0.24963 0.24972 Eigenvalues --- 0.25012 0.25079 0.25312 0.25678 0.25916 Eigenvalues --- 0.27323 0.27567 0.28858 0.29780 0.30156 Eigenvalues --- 0.31084 0.32792 0.34223 0.34510 0.34581 Eigenvalues --- 0.34601 0.34617 0.34833 0.35058 0.35288 Eigenvalues --- 0.35396 0.35503 0.35549 0.35560 0.35570 Eigenvalues --- 0.35608 0.35811 0.35891 0.36054 0.36456 Eigenvalues --- 0.38682 0.39838 0.40388 0.42016 0.42592 Eigenvalues --- 0.43127 0.43615 0.45602 0.45838 0.46646 Eigenvalues --- 0.46792 0.46852 0.46987 0.47127 0.47612 Eigenvalues --- 0.47826 0.48225 0.49405 0.50392 0.52228 Eigenvalues --- 0.52896 0.53574 0.54050 0.56181 0.59768 Eigenvalues --- 0.64239 0.66639 1.28007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.29585044D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77514 0.28858 -0.02686 -0.04864 0.01178 Iteration 1 RMS(Cart)= 0.00023070 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27536 0.00000 0.00000 0.00002 0.00001 3.27537 R2 3.24657 0.00000 0.00000 -0.00001 0.00000 3.24656 R3 2.55986 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54147 0.00000 0.00000 0.00001 0.00001 2.54147 R5 2.65405 0.00001 0.00000 0.00001 0.00002 2.65406 R6 1.84112 0.00000 0.00001 -0.00002 -0.00002 1.84111 R7 2.55557 0.00000 0.00000 0.00001 0.00001 2.55558 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73570 -0.00001 0.00000 -0.00001 -0.00001 2.73569 R10 2.49455 0.00000 0.00000 -0.00001 -0.00001 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49732 0.00000 0.00000 -0.00001 -0.00001 2.49731 R13 2.46225 -0.00001 0.00000 -0.00002 -0.00002 2.46223 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19182 -0.00001 0.00000 -0.00001 -0.00001 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93582 -0.00001 0.00001 -0.00003 -0.00003 2.93579 R19 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00001 0.00000 0.00001 2.95522 R22 2.88414 0.00000 0.00001 -0.00002 -0.00002 2.88412 R23 2.90171 0.00000 0.00001 -0.00002 -0.00001 2.90169 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84684 R25 2.06378 0.00000 0.00000 0.00001 0.00001 2.06379 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 -0.00001 0.00000 2.78673 R32 2.71257 0.00000 0.00000 0.00001 0.00001 2.71259 R33 2.64609 0.00000 0.00000 -0.00001 -0.00001 2.64608 R34 2.64535 0.00000 0.00000 -0.00001 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 -0.00001 -0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61786 0.00000 0.00000 -0.00001 -0.00001 2.61785 R46 2.04400 0.00000 0.00000 -0.00001 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00001 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 0.00000 0.00000 1.56334 A2 1.86057 0.00001 0.00001 0.00003 0.00004 1.86061 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11301 0.00000 0.00000 -0.00001 -0.00001 2.11300 A5 2.25552 0.00000 0.00000 -0.00001 -0.00001 2.25551 A6 1.78840 -0.00001 0.00001 -0.00003 -0.00002 1.78838 A7 1.78573 0.00000 0.00000 -0.00002 -0.00001 1.78572 A8 1.95765 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00891 0.00001 -0.00001 0.00003 0.00002 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15148 0.00000 0.00001 -0.00003 -0.00002 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14435 0.00000 0.00000 0.00001 0.00001 2.14436 A14 2.20987 0.00000 0.00001 -0.00001 -0.00001 2.20986 A15 1.95450 -0.00001 -0.00001 -0.00001 -0.00001 1.95449 A16 1.90064 0.00000 0.00000 -0.00003 -0.00003 1.90061 A17 1.86029 0.00000 0.00001 -0.00001 0.00000 1.86030 A18 1.93134 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91786 0.00000 0.00001 0.00002 0.00002 1.91789 A20 1.89708 0.00000 -0.00001 0.00003 0.00002 1.89710 A21 1.91354 0.00000 0.00000 0.00001 0.00001 1.91355 A22 1.92943 0.00000 0.00002 -0.00001 0.00001 1.92944 A23 1.86964 0.00000 0.00001 -0.00001 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 -0.00002 0.00000 -0.00002 1.90808 A26 1.92755 0.00000 -0.00001 0.00001 0.00000 1.92755 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92661 0.00001 0.00000 0.00002 0.00002 1.92663 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91484 0.00000 0.00001 -0.00001 -0.00001 1.91483 A31 1.90222 0.00000 0.00000 0.00000 -0.00001 1.90222 A32 1.88996 0.00000 -0.00001 0.00001 0.00000 1.88996 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92875 0.00000 0.00000 0.00001 0.00001 1.92876 A36 1.89867 0.00000 0.00000 -0.00001 -0.00001 1.89867 A37 1.89669 0.00000 0.00000 -0.00001 -0.00001 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14641 0.00000 0.00000 -0.00002 -0.00001 2.14639 A41 2.15191 0.00000 0.00000 0.00002 0.00002 2.15193 A42 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A43 2.10974 0.00000 0.00000 0.00001 0.00000 2.10974 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99296 0.00000 0.00000 0.00000 0.00000 1.99296 A46 2.08176 0.00000 0.00000 -0.00001 -0.00001 2.08175 A47 2.20842 0.00000 0.00000 0.00001 0.00001 2.20843 A48 2.11336 0.00000 0.00000 0.00001 0.00001 2.11336 A49 2.09042 0.00000 0.00000 -0.00001 0.00000 2.09042 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10027 0.00000 0.00000 0.00001 0.00001 2.10028 A53 2.07647 0.00000 0.00000 -0.00001 -0.00001 2.07646 A54 2.08793 0.00000 0.00000 0.00001 0.00001 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 -0.00001 0.00000 2.09599 A57 2.09184 0.00000 0.00000 0.00001 0.00001 2.09185 A58 2.09285 0.00000 0.00000 0.00001 0.00000 2.09285 A59 2.09849 0.00000 0.00000 -0.00001 -0.00001 2.09848 A60 2.08787 0.00000 0.00000 0.00001 0.00001 2.08788 A61 2.09573 0.00000 0.00000 -0.00001 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 0.00000 2.09158 A66 2.09923 0.00001 0.00000 0.00001 0.00001 2.09924 A67 2.13977 -0.00001 0.00000 -0.00001 -0.00002 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09304 A70 2.08884 0.00000 0.00000 0.00001 0.00001 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07605 0.00000 0.00000 -0.00001 -0.00001 2.07604 A74 2.13823 0.00000 0.00000 0.00001 0.00001 2.13824 A75 2.06201 0.00000 0.00000 -0.00001 -0.00001 2.06201 A76 2.10255 0.00000 0.00000 0.00001 0.00001 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00001 0.00000 2.08164 A79 2.11827 0.00000 0.00000 0.00000 0.00000 2.11827 A80 2.08328 0.00000 0.00000 -0.00001 0.00000 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 -0.00001 0.00000 2.14768 A84 3.14150 0.00000 0.00001 -0.00002 0.00000 3.14150 A85 3.14189 0.00000 0.00001 0.00001 0.00002 3.14191 D1 0.00033 0.00000 -0.00008 -0.00001 -0.00009 0.00024 D2 3.12762 0.00000 -0.00007 0.00009 0.00002 3.12763 D3 0.00799 0.00000 0.00008 0.00001 0.00010 0.00809 D4 -3.11310 0.00000 0.00004 -0.00003 0.00001 -3.11309 D5 1.26445 0.00000 -0.00002 -0.00002 -0.00004 1.26442 D6 -0.84898 0.00000 -0.00003 -0.00001 -0.00004 -0.84903 D7 -2.95001 0.00000 -0.00003 -0.00002 -0.00005 -2.95006 D8 0.00511 0.00000 -0.00003 -0.00003 -0.00007 0.00505 D9 3.08688 0.00000 0.00000 -0.00015 -0.00015 3.08673 D10 -0.00610 0.00000 0.00003 0.00001 0.00004 -0.00606 D11 -3.14017 0.00000 0.00001 0.00000 0.00001 -3.14016 D12 -3.08152 0.00000 -0.00001 0.00014 0.00013 -3.08139 D13 0.06759 0.00000 -0.00002 0.00012 0.00010 0.06770 D14 -1.58250 0.00000 -0.00003 -0.00001 -0.00004 -1.58254 D15 2.55905 0.00000 -0.00002 0.00003 0.00000 2.55905 D16 0.51535 0.00000 -0.00002 0.00001 -0.00001 0.51534 D17 1.48630 0.00000 0.00000 -0.00014 -0.00014 1.48616 D18 -0.65534 0.00000 0.00001 -0.00011 -0.00010 -0.65543 D19 -2.69903 0.00000 0.00001 -0.00013 -0.00011 -2.69914 D20 -0.00266 0.00000 0.00003 0.00005 0.00008 -0.00259 D21 3.13200 0.00000 0.00001 -0.00001 0.00000 3.13200 D22 -0.00082 0.00000 -0.00001 -0.00004 -0.00005 -0.00087 D23 -3.13536 0.00000 0.00000 0.00002 0.00003 -3.13533 D24 0.00411 0.00000 -0.00001 0.00002 0.00001 0.00412 D25 3.13783 0.00000 0.00000 0.00003 0.00003 3.13787 D26 -0.00858 0.00000 0.00006 0.00001 0.00006 -0.00852 D27 -3.13581 0.00000 0.00004 -0.00009 -0.00005 -3.13586 D28 0.01515 0.00000 0.00001 0.00000 0.00001 0.01516 D29 -3.13629 0.00000 -0.00001 0.00000 -0.00002 -3.13631 D30 0.95257 0.00000 0.00007 0.00012 0.00019 0.95276 D31 3.07469 0.00001 0.00010 0.00011 0.00020 3.07489 D32 -1.09217 0.00000 0.00007 0.00012 0.00019 -1.09198 D33 3.07668 0.00000 0.00007 0.00007 0.00014 3.07682 D34 -1.08439 0.00000 0.00009 0.00006 0.00015 -1.08424 D35 1.03193 0.00000 0.00007 0.00007 0.00014 1.03208 D36 -1.11137 0.00000 0.00006 0.00012 0.00018 -1.11120 D37 1.01074 0.00000 0.00009 0.00011 0.00019 1.01094 D38 3.12707 0.00000 0.00006 0.00012 0.00018 3.12725 D39 -1.04231 0.00000 -0.00001 0.00001 0.00000 -1.04232 D40 1.08947 0.00000 0.00000 0.00000 0.00000 1.08947 D41 -3.13058 0.00000 -0.00001 0.00002 0.00001 -3.13057 D42 3.12831 0.00000 -0.00003 0.00001 -0.00002 3.12829 D43 -1.02309 0.00000 -0.00001 0.00000 -0.00001 -1.02310 D44 1.04004 0.00000 -0.00002 0.00002 -0.00001 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00001 -0.00001 0.00001 -3.12766 D47 -1.06454 0.00000 0.00000 0.00001 0.00002 -1.06452 D48 -0.02878 0.00000 0.00000 -0.00004 -0.00004 -0.02882 D49 -3.13847 0.00000 0.00000 -0.00004 -0.00004 -3.13851 D50 2.04347 0.00000 0.00000 -0.00004 -0.00004 2.04343 D51 -1.06622 0.00000 -0.00001 -0.00003 -0.00004 -1.06626 D52 -2.13101 0.00000 -0.00002 -0.00003 -0.00005 -2.13106 D53 1.04248 0.00000 -0.00002 -0.00003 -0.00005 1.04243 D54 1.00703 0.00000 0.00000 0.00005 0.00005 1.00708 D55 3.10351 0.00000 0.00000 0.00004 0.00004 3.10355 D56 -1.08918 0.00000 0.00000 0.00005 0.00005 -1.08914 D57 -1.13154 0.00000 -0.00001 0.00004 0.00003 -1.13151 D58 0.96494 0.00000 -0.00001 0.00003 0.00002 0.96496 D59 3.05543 0.00000 -0.00001 0.00004 0.00002 3.05546 D60 3.08500 0.00000 0.00000 0.00003 0.00003 3.08503 D61 -1.10171 0.00000 0.00000 0.00002 0.00003 -1.10168 D62 0.98878 0.00000 0.00000 0.00003 0.00003 0.98881 D63 2.36990 0.00000 -0.00001 -0.00017 -0.00018 2.36971 D64 -0.78737 0.00000 0.00001 -0.00007 -0.00006 -0.78743 D65 -1.76436 0.00000 0.00000 -0.00018 -0.00017 -1.76453 D66 1.36156 0.00000 0.00002 -0.00007 -0.00005 1.36151 D67 0.30987 0.00000 0.00000 -0.00018 -0.00018 0.30969 D68 -2.84740 0.00000 0.00001 -0.00007 -0.00006 -2.84746 D69 -0.01460 0.00000 -0.00007 -0.00001 -0.00008 -0.01468 D70 3.13769 0.00000 -0.00005 -0.00001 -0.00005 3.13764 D71 3.10443 0.00000 -0.00002 0.00003 0.00001 3.10444 D72 -0.02647 0.00000 0.00000 0.00004 0.00004 -0.02643 D73 2.83159 0.00000 -0.00002 0.00019 0.00018 2.83177 D74 -0.30778 0.00000 -0.00002 0.00020 0.00018 -0.30760 D75 -0.32118 0.00000 -0.00004 0.00018 0.00014 -0.32104 D76 2.82263 0.00000 -0.00004 0.00019 0.00015 2.82277 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02754 D79 -0.01121 0.00000 0.00000 -0.00001 0.00000 -0.01121 D80 3.11185 0.00000 0.00000 -0.00001 -0.00001 3.11185 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00115 D83 0.00753 0.00000 0.00000 0.00001 0.00001 0.00754 D84 -3.14058 0.00000 0.00000 0.00002 0.00001 -3.14056 D85 0.00729 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11602 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00000 0.00001 0.00000 3.13796 D90 0.00039 0.00000 0.00000 0.00001 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D95 -0.00401 0.00000 0.00000 -0.00001 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13506 0.00000 0.00000 -0.00001 -0.00001 -3.13508 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00334 D101 -3.10964 0.00000 0.00000 0.00000 -0.00001 -3.10965 D102 0.02723 0.00000 0.00000 -0.00001 -0.00001 0.02722 D103 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00176 D104 3.13863 0.00000 0.00000 -0.00002 -0.00001 3.13862 D105 -0.02212 0.00000 -0.00002 0.00000 -0.00002 -0.02214 D106 3.10871 0.00000 0.00001 0.00000 0.00001 3.10871 D107 -3.13277 0.00000 -0.00002 0.00000 -0.00002 -3.13278 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00193 D109 3.13916 0.00000 0.00000 0.00000 0.00001 3.13916 D110 -0.00044 0.00000 -0.00001 0.00001 0.00001 -0.00043 D111 0.00232 0.00000 0.00000 0.00001 0.00001 0.00233 D112 -3.13728 0.00000 -0.00001 0.00002 0.00001 -3.13726 D113 -3.14041 0.00000 0.00000 -0.00001 -0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00001 0.00001 0.00063 D115 -0.00082 0.00000 0.00001 -0.00002 -0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00001 0.00001 0.00069 D118 3.14114 0.00000 0.00000 0.00002 0.00002 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13173 0.00000 0.00002 -0.00001 0.00002 3.13175 D122 0.00072 0.00000 0.00000 0.00000 -0.00001 0.00071 D123 -0.00875 0.00000 0.00002 -0.00001 0.00001 -0.00874 D124 -3.13976 0.00000 -0.00001 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001461 0.000006 NO RMS Displacement 0.000231 0.000004 NO Predicted change in Energy=-5.621265D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992916 7.927588 6.677229 2 9 0 -2.006946 10.812353 2.835683 3 9 0 2.412147 9.469448 -0.000019 4 8 0 1.072975 8.393355 4.471247 5 7 0 1.117248 11.169705 5.084379 6 7 0 2.151902 10.906530 5.914495 7 7 0 2.699422 12.551115 4.462305 8 7 0 -0.511387 7.358150 6.486231 9 7 0 3.789808 4.281913 11.978598 10 6 0 3.071515 11.759447 5.502923 11 6 0 1.463833 12.145499 4.227345 12 6 0 -0.104859 10.396095 5.145347 13 6 0 -0.064467 9.168981 4.193461 14 6 0 -1.365201 8.319432 4.372172 15 6 0 -1.373800 7.104262 3.433513 16 6 0 -1.499400 7.859252 5.800356 17 6 0 -2.209289 7.235551 8.040520 18 6 0 -0.890961 7.007049 7.765323 19 6 0 2.997858 4.744261 11.268439 20 6 0 0.109669 6.428936 8.681396 21 6 0 -0.108320 6.398615 10.064238 22 6 0 0.832906 5.843781 10.916382 23 6 0 2.017503 5.316162 10.389624 24 6 0 2.251181 5.348712 9.010516 25 6 0 1.300492 5.902372 8.167319 26 6 0 0.062506 9.652363 2.751398 27 6 0 1.188041 9.325437 1.997192 28 6 0 1.313351 9.799681 0.701636 29 6 0 0.353057 10.600293 0.105870 30 6 0 -0.775494 10.932602 0.846910 31 6 0 -0.899194 10.457748 2.141333 32 1 0 4.042657 11.816792 5.973885 33 1 0 0.794209 12.524941 3.469018 34 1 0 0.904602 7.946403 5.320418 35 1 0 -2.219779 8.957055 4.135863 36 1 0 -2.757810 7.021905 8.945729 37 1 0 -1.011425 6.825886 10.485853 38 1 0 0.658393 5.825778 11.985950 39 1 0 3.169826 4.940072 8.605402 40 1 0 1.475231 5.923894 7.098148 41 1 0 1.961333 8.705388 2.430195 42 1 0 0.485579 10.953849 -0.909351 43 1 0 -1.558799 11.555896 0.432589 44 1 0 -0.946209 11.045107 4.900770 45 1 0 -0.210194 10.061400 6.177659 46 1 0 -0.494665 6.482290 3.614632 47 1 0 -2.270444 6.502949 3.599884 48 1 0 -1.365049 7.426714 2.389953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904231 0.000000 3 F 8.727983 5.419685 0.000000 4 O 4.649168 4.244118 4.789946 0.000000 5 N 5.471923 3.865866 5.515319 2.843591 0.000000 6 N 5.993748 5.175323 6.092160 3.092426 1.352355 7 N 7.660653 5.274381 5.430612 4.464570 2.190558 8 N 2.553179 5.243541 7.421326 2.764419 4.375568 9 N 9.348839 12.642859 13.126147 8.980281 10.105172 10 C 7.269076 5.813942 5.996769 4.048345 2.083779 11 C 6.607217 3.969926 5.092265 3.780323 1.344173 12 C 4.096470 3.020886 5.802481 2.419229 1.447665 13 C 4.035588 2.884000 4.879465 1.404470 2.488590 14 C 2.848909 2.997881 5.891261 2.441308 3.846277 15 C 3.717674 3.808965 5.631753 2.953872 5.045642 16 C 1.733253 4.215174 7.178947 2.944301 4.280019 17 C 1.718007 6.318606 9.539299 4.985325 5.939881 18 C 2.539598 6.326699 8.790590 4.077968 5.343039 19 C 8.191591 11.531747 12.233095 7.951282 9.114035 20 C 3.986061 7.607021 9.482252 4.744708 6.035614 21 C 4.704305 8.679739 10.819984 6.054419 7.004593 22 C 6.078617 9.901978 11.610654 6.935252 7.903074 23 C 6.760601 10.171840 11.195991 6.737093 7.951104 24 C 6.292487 9.279633 9.909396 5.591331 7.112266 25 C 4.975462 7.967020 8.981382 4.462926 6.105972 26 C 5.265225 2.373881 3.622785 2.358820 2.976173 27 C 6.429396 3.622421 2.346919 2.646312 3.596812 28 C 7.599762 4.074805 1.344889 4.030571 4.596069 29 C 7.843573 3.614756 2.351568 4.944226 5.068901 30 C 6.923849 2.342254 3.608208 4.795877 4.647024 31 C 5.599976 1.354615 4.065354 3.685061 3.637917 32 H 8.069689 6.888752 6.622395 4.774605 3.125373 33 H 6.765397 3.343732 4.897753 4.260538 2.133169 34 H 4.126977 4.781704 5.735801 0.974272 3.238921 35 H 2.848874 2.275499 6.230795 3.357450 4.114760 36 H 2.453901 7.229382 10.618160 6.047873 6.865154 37 H 4.432344 8.683783 11.342962 6.555697 7.250927 38 H 6.777328 10.756270 12.649721 7.952049 8.740697 39 H 7.114949 9.724830 9.754106 5.780413 7.444394 40 H 4.914906 7.361467 7.989539 3.627761 5.630448 41 H 6.571670 4.511205 2.587076 2.247763 3.718875 42 H 8.877746 4.500887 2.596535 5.987655 6.030787 43 H 7.363208 2.555103 4.506532 5.765298 5.380475 44 H 4.130828 2.333222 6.146462 3.360563 2.075353 45 H 3.542071 3.867952 6.737269 2.709380 2.045900 46 H 4.208282 4.652226 5.517098 2.615999 5.170133 47 H 3.467219 4.384564 6.609544 3.938446 5.954728 48 H 4.613194 3.474660 4.914462 3.348155 5.237529 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473365 6.432143 0.000000 9 N 9.129164 11.227791 7.624277 0.000000 10 C 1.320055 1.359440 5.759817 9.917853 0.000000 11 C 2.203397 1.321518 5.650024 11.283974 2.088248 12 C 2.438258 3.602034 3.345496 9.962177 3.475045 13 C 3.300504 4.376093 2.955612 9.967308 4.273124 14 C 4.630535 5.868256 2.474330 10.036602 5.726845 15 C 5.748312 6.878790 3.182343 10.375306 6.761215 16 C 4.757198 6.436929 1.302958 8.885030 6.016082 17 C 6.084082 8.071820 2.305149 7.760257 7.402156 18 C 5.281149 7.384947 1.379646 6.862043 6.588243 19 C 8.206944 10.361443 6.482031 1.159860 9.080718 20 C 5.645822 7.873286 2.463311 5.387454 6.876741 21 C 6.530717 8.781704 3.726299 4.831211 7.723695 22 C 7.238097 9.493541 4.871003 3.508703 8.325383 23 C 7.162196 9.377775 5.079515 2.595298 8.155164 24 C 6.362747 8.530050 4.247545 3.509265 7.353481 25 C 5.553532 7.738858 2.868493 4.832021 6.673894 26 C 3.992956 4.275897 4.420605 11.308215 4.589644 27 C 4.332914 4.331980 5.187461 11.481933 4.664979 28 C 5.394644 4.861503 6.538523 12.796424 5.475781 29 C 6.088493 5.318802 7.208867 13.881456 6.153197 30 C 5.852414 5.269318 6.681946 13.747295 6.096032 31 C 4.873125 4.766460 5.351266 12.525951 5.362951 32 H 2.099299 2.151367 6.393849 9.638201 1.080837 33 H 3.231554 2.148753 6.124042 12.220232 3.147836 34 H 3.266655 5.016085 1.926185 8.129222 4.389547 35 H 5.106425 6.101014 3.316524 10.930717 6.141665 36 H 6.955858 8.969651 3.347925 7.718623 8.263065 37 H 6.896058 9.101196 4.065749 5.634884 8.114186 38 H 8.056499 10.295688 5.827817 3.491322 9.113793 39 H 6.623879 8.678393 4.887670 3.492278 7.492590 40 H 5.165809 7.236461 2.525507 5.645543 6.256719 41 H 4.125735 4.411787 4.937694 10.680938 4.472297 42 H 7.024511 6.025533 8.283576 14.883947 6.960841 43 H 6.651486 5.946555 7.440748 14.657037 6.869463 44 H 3.262688 3.968745 4.036881 10.875031 4.124921 45 H 2.522498 4.196068 2.737425 9.113362 3.756095 46 H 5.645138 6.910237 3.002248 9.651646 6.643167 47 H 6.656282 7.875509 3.486639 10.576507 7.732325 48 H 6.074575 6.861054 4.184846 11.331568 6.938751 11 12 13 14 15 11 C 0.000000 12 C 2.522684 0.000000 13 C 3.346118 1.553553 0.000000 14 C 4.760588 2.549273 1.563835 0.000000 15 C 5.839212 3.921320 2.560261 1.535511 0.000000 16 C 5.443071 2.968055 2.521217 1.506480 2.487515 17 C 7.220783 4.774902 4.810226 3.917149 4.683993 18 C 6.668284 4.355211 4.256201 3.668886 4.359721 19 C 10.329984 8.891701 8.888831 8.909357 9.277234 20 C 7.372342 5.318648 5.261154 4.931392 5.495182 21 C 8.340723 6.338403 6.491755 6.137500 6.787186 22 C 9.211565 7.409981 7.553801 7.333976 7.902638 23 C 9.215209 7.603458 7.587572 7.528084 7.942652 24 C 8.348351 6.779863 6.569681 6.589206 6.879347 25 C 7.384220 5.594718 5.322161 5.229841 5.568240 26 C 3.218363 2.512397 1.526213 2.538102 3.003510 27 C 3.605883 3.567741 2.533151 3.629273 3.682345 28 C 4.237467 4.702509 3.806443 4.778976 4.684999 29 C 4.539607 5.064356 4.351020 5.133816 5.126156 30 C 4.232380 4.383395 3.849067 4.427628 4.658827 31 C 3.575451 3.107872 2.562990 3.125092 3.625031 32 H 3.131897 4.461697 5.200892 6.636410 7.615735 33 H 1.080478 2.854888 3.539012 4.813008 5.838260 34 H 4.374923 2.655306 1.924533 2.488037 3.075830 35 H 4.872734 2.750051 2.166471 1.092112 2.154489 36 H 8.144730 5.732906 5.869249 4.953822 5.683907 37 H 8.578701 6.487624 6.780931 6.303406 7.067129 38 H 10.039101 8.262215 8.510136 8.263344 8.883046 39 H 8.602091 7.243185 6.914445 7.064473 7.216418 40 H 6.852007 5.129395 4.619358 4.608427 4.789551 41 H 3.913006 3.807845 2.725416 3.871184 3.833192 42 H 5.363083 6.108934 5.433875 6.185469 6.094020 43 H 4.887137 5.066474 4.698356 5.102205 5.371854 44 H 2.733618 1.090369 2.190343 2.807895 4.226812 45 H 3.309012 1.090314 2.180525 2.761934 4.198688 46 H 6.023542 4.220533 2.781802 2.169514 1.092031 47 H 6.795359 4.715379 3.510896 2.171521 1.092350 48 H 5.800475 4.242346 2.824827 2.173968 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431312 0.000000 18 C 2.226555 1.365992 0.000000 19 C 7.734885 6.613650 5.702188 0.000000 20 C 3.596568 2.537502 1.474674 4.227595 0.000000 21 C 4.716912 3.034793 2.503543 3.719587 1.400246 22 C 5.972897 4.411639 3.775458 2.453549 2.420876 23 C 6.316431 5.202703 4.266757 1.435438 2.792157 24 C 5.538484 4.939317 3.764790 2.453794 2.421008 25 C 4.155874 3.756595 2.486840 3.720110 1.399858 26 C 3.866644 6.243143 5.748585 10.258935 6.749636 27 C 4.882222 7.240945 6.555037 10.498507 7.364183 28 C 6.137897 8.534809 7.909074 11.834364 8.745704 29 C 6.585747 8.991427 8.551386 12.879869 9.539345 30 C 5.874193 8.214133 7.955359 12.694173 9.079961 31 C 4.527789 6.848307 6.598232 11.451420 7.747359 32 H 6.812241 8.021569 7.119232 8.896326 7.199167 33 H 5.697757 7.609026 7.193411 11.235036 8.049768 34 H 2.452990 4.195304 3.175530 7.072085 3.772373 35 H 2.120060 4.267321 4.329118 9.790047 5.699087 36 H 3.489716 1.079779 2.208779 6.611381 2.940054 37 H 4.822847 2.753608 2.729215 4.584753 2.161131 38 H 6.859494 5.077152 4.648611 2.675369 3.403670 39 H 6.179933 5.875644 4.633370 2.675759 3.403976 40 H 3.778665 4.022959 2.686487 4.593611 2.150931 41 H 4.904141 7.143546 6.283592 9.740609 6.905679 42 H 7.650937 10.059237 9.629230 13.898529 10.611248 43 H 6.517793 8.773205 8.654883 13.585917 9.854559 44 H 3.356329 5.095695 4.951225 9.787928 6.059459 45 H 2.579508 3.930909 3.509014 8.029920 4.423325 46 H 2.771805 4.805811 4.202458 8.590647 5.102956 47 H 2.697432 4.501077 4.416783 9.468618 5.611790 48 H 3.440347 5.716484 5.412530 10.249782 6.538549 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407634 1.399688 0.000000 24 C 2.789242 2.426710 1.399143 0.000000 25 C 2.414396 2.789160 2.407568 1.386121 0.000000 26 C 8.005853 9.042443 8.998175 7.904953 6.702779 27 C 8.678944 9.581232 9.337837 8.132117 7.056946 28 C 10.062143 10.964534 10.698359 9.472494 8.421734 29 C 10.818320 11.820399 11.681096 10.510695 9.378435 30 C 10.293750 11.396373 11.419659 10.343358 9.121476 31 C 8.937252 10.064311 10.147775 9.122105 7.867819 32 H 7.957276 8.390926 8.115306 7.366585 6.878298 33 H 9.046732 10.005130 10.067657 9.183095 8.135649 34 H 5.091707 5.978375 5.818381 4.709363 3.526987 35 H 6.793343 8.061439 8.385713 7.534711 6.162470 36 H 2.942677 4.262005 5.272381 5.281455 4.281248 37 H 1.084398 2.133412 3.385696 3.873405 3.401976 38 H 2.146850 1.083861 2.157579 3.408485 3.872996 39 H 3.873215 3.408594 2.157021 1.083980 2.147638 40 H 3.395686 3.872713 3.390754 2.142449 1.083570 41 H 8.239131 9.026489 8.651156 7.392693 6.419361 42 H 11.896324 12.887257 12.719951 11.529904 10.419570 43 H 11.021347 12.176142 12.282783 11.252818 9.998196 44 H 6.996667 8.149026 8.469470 7.717657 6.493514 45 H 5.341523 6.428986 6.724624 6.024357 4.851642 46 H 6.461708 7.448871 7.319245 6.159564 4.928067 47 H 6.817150 7.974737 8.117606 7.145089 5.828699 48 H 7.844170 8.946322 8.938167 7.824773 6.542682 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405793 1.385307 0.000000 29 C 2.825209 2.428900 1.384948 0.000000 30 C 2.443017 2.785964 2.380732 1.390394 0.000000 31 C 1.394880 2.378961 2.720502 2.394068 1.384312 32 H 5.559746 5.492700 6.270123 7.037514 7.090997 33 H 3.049930 3.543755 3.918539 3.899954 3.446007 34 H 3.196762 3.609142 4.993482 5.876976 5.634925 35 H 2.758445 4.040156 4.998694 5.055745 4.099507 36 H 7.296795 8.316139 9.604970 10.031224 9.209452 37 H 8.304462 9.118266 10.487085 11.128881 10.479981 38 H 10.013730 10.597331 11.981511 12.807244 12.337499 39 H 8.132065 8.174798 9.462125 10.593126 10.567410 40 H 5.898433 6.137811 7.480862 8.486455 8.320510 41 H 2.146038 1.081635 2.145991 3.402896 3.867492 42 H 3.908189 3.404875 2.147694 1.083162 2.162223 43 H 3.410123 3.868858 3.377265 2.162202 1.083385 44 H 2.752643 3.992875 4.928430 4.987686 4.059013 45 H 3.461350 4.469117 5.690036 6.121624 5.430971 46 H 3.332413 3.678464 4.770697 5.476129 5.248279 47 H 4.010161 4.743014 5.666734 5.989918 5.425455 48 H 2.668721 3.205882 3.956667 4.270893 3.875540 31 32 33 34 35 31 C 0.000000 32 H 6.399793 0.000000 33 H 2.983899 4.162720 0.000000 34 H 4.434763 5.025367 4.939927 0.000000 35 H 2.823858 7.125624 4.717904 3.490895 0.000000 36 H 7.845972 8.835674 8.537834 5.235536 5.212398 37 H 9.101321 8.414912 9.218217 5.622138 6.806201 38 H 10.990801 9.137309 10.836760 6.999070 8.928193 39 H 9.422625 7.414580 9.463415 4.996037 8.072222 40 H 7.124868 6.525480 7.563610 2.752541 5.623904 41 H 3.367020 5.154656 4.126781 3.169563 4.522647 42 H 3.386796 7.795922 4.661941 6.930393 6.063030 43 H 2.135606 7.883548 3.961767 6.556497 4.572210 44 H 2.821648 5.160993 2.696086 3.633672 2.562620 45 H 4.113848 4.605395 3.796656 2.539851 3.070332 46 H 4.258934 7.389876 6.180294 2.647882 3.061399 47 H 4.432621 8.586503 6.758225 3.889051 2.512464 48 H 3.076686 7.833303 5.640806 3.742863 2.474007 36 37 38 39 40 36 H 0.000000 37 H 2.336721 0.000000 38 H 4.726955 2.457397 0.000000 39 H 6.291798 4.957344 4.303473 0.000000 40 H 4.747401 4.298092 4.956557 2.472119 0.000000 41 H 8.219282 8.789963 10.064902 7.332887 5.455528 42 H 11.095150 12.211952 13.878608 11.571569 9.507886 43 H 9.719478 11.123881 13.085501 11.529262 9.238748 44 H 5.985795 6.999945 8.945161 8.242420 6.076073 45 H 4.836433 5.447114 7.240937 6.598975 4.561459 46 H 5.816666 6.899186 8.475819 6.380808 4.040690 47 H 5.393041 7.007566 8.908577 7.556079 5.157833 48 H 6.714302 8.125863 9.936824 8.085808 5.700242 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950470 2.518481 0.000000 44 H 4.475693 5.984635 4.538812 0.000000 45 H 4.538478 7.176788 6.087535 1.771960 0.000000 46 H 3.518093 6.436004 6.082702 4.762073 4.411355 47 H 4.911908 6.909369 6.005869 4.906842 4.853053 48 H 3.563909 5.172129 4.573725 4.424070 4.756257 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774640 1.771162 0.000000 Symmetry turned off 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 0.0729731 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4775863260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4351301417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000233 0.000031 -0.000003 Rot= 1.000000 0.000000 -0.000002 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3660 3566. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000003454 0.000001199 0.000000545 2 9 0.000001063 0.000001151 0.000000443 3 9 0.000000265 -0.000001345 -0.000001832 4 8 0.000004379 -0.000001241 0.000002284 5 7 -0.000002091 0.000002988 0.000002123 6 7 0.000004751 -0.000002434 -0.000002470 7 7 0.000004272 -0.000002856 -0.000001250 8 7 -0.000002116 0.000001448 -0.000002944 9 7 0.000001113 -0.000002770 -0.000001431 10 6 0.000002068 0.000001738 0.000001827 11 6 0.000000805 -0.000004110 -0.000001283 12 6 0.000001518 0.000000946 -0.000000846 13 6 -0.000004356 0.000000849 0.000000940 14 6 -0.000000312 0.000003321 0.000000114 15 6 -0.000004859 0.000000050 -0.000001370 16 6 0.000001483 0.000004347 0.000003628 17 6 0.000001680 0.000003768 0.000000031 18 6 -0.000000415 -0.000002266 0.000001790 19 6 -0.000003112 -0.000002880 -0.000003350 20 6 -0.000001368 0.000000759 -0.000001317 21 6 -0.000000288 -0.000001205 0.000002583 22 6 -0.000001792 0.000000326 0.000000514 23 6 0.000002248 -0.000001975 -0.000000556 24 6 -0.000000755 -0.000001411 -0.000003189 25 6 0.000003956 -0.000002295 -0.000001688 26 6 0.000000361 0.000000322 -0.000001319 27 6 -0.000000348 -0.000000893 -0.000000592 28 6 -0.000003342 0.000001442 0.000001633 29 6 -0.000001329 0.000000754 -0.000000775 30 6 -0.000000074 0.000001392 0.000000945 31 6 -0.000001073 0.000003061 -0.000000372 32 1 0.000002692 -0.000002601 -0.000000878 33 1 0.000002272 0.000001260 0.000001406 34 1 -0.000000177 -0.000001593 0.000000456 35 1 -0.000000711 0.000000571 0.000002669 36 1 0.000000466 0.000001550 0.000000664 37 1 0.000001650 -0.000000408 0.000001011 38 1 0.000000304 -0.000000842 -0.000000148 39 1 -0.000000375 -0.000002440 -0.000002264 40 1 -0.000000369 -0.000001663 0.000000150 41 1 -0.000001347 -0.000000523 -0.000000415 42 1 -0.000001097 0.000000766 0.000000474 43 1 -0.000000389 0.000001996 0.000001435 44 1 0.000001490 -0.000000928 0.000002518 45 1 0.000000368 -0.000000041 -0.000000200 46 1 -0.000000947 0.000000228 0.000000093 47 1 -0.000000840 0.000002249 0.000000211 48 1 -0.000001868 0.000000241 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004859 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 0.000005988 RMS 0.000001034 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= -5.21D-09 DEPred=-5.62D-09 R= 9.26D-01 Trust test= 9.26D-01 RLast= 8.24D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00210 0.00296 0.00348 0.00718 0.00886 Eigenvalues --- 0.00937 0.01104 0.01333 0.01478 0.01633 Eigenvalues --- 0.01798 0.01873 0.02040 0.02104 0.02117 Eigenvalues --- 0.02156 0.02163 0.02189 0.02192 0.02198 Eigenvalues --- 0.02212 0.02218 0.02222 0.02235 0.02243 Eigenvalues --- 0.02252 0.02267 0.02277 0.02286 0.02358 Eigenvalues --- 0.02420 0.02463 0.02531 0.02718 0.03054 Eigenvalues --- 0.04394 0.04663 0.04972 0.05147 0.05522 Eigenvalues --- 0.05558 0.05626 0.05911 0.06056 0.06600 Eigenvalues --- 0.06946 0.08395 0.08459 0.09512 0.12673 Eigenvalues --- 0.15520 0.15645 0.15875 0.15961 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16017 0.16029 0.16179 0.16835 0.17812 Eigenvalues --- 0.18782 0.19409 0.20615 0.22019 0.22188 Eigenvalues --- 0.22581 0.22940 0.23247 0.23348 0.23768 Eigenvalues --- 0.24091 0.24400 0.24702 0.24969 0.25008 Eigenvalues --- 0.25026 0.25102 0.25478 0.25879 0.25997 Eigenvalues --- 0.27333 0.27906 0.29163 0.29839 0.30280 Eigenvalues --- 0.31121 0.32808 0.34484 0.34526 0.34591 Eigenvalues --- 0.34619 0.34711 0.34828 0.35060 0.35346 Eigenvalues --- 0.35437 0.35505 0.35559 0.35569 0.35603 Eigenvalues --- 0.35608 0.35812 0.35920 0.36062 0.36473 Eigenvalues --- 0.39113 0.40225 0.40512 0.42077 0.42582 Eigenvalues --- 0.43083 0.43697 0.44871 0.45847 0.46599 Eigenvalues --- 0.46806 0.46983 0.47094 0.47559 0.47677 Eigenvalues --- 0.47831 0.48233 0.50160 0.50509 0.52214 Eigenvalues --- 0.52927 0.53496 0.54105 0.56006 0.59732 Eigenvalues --- 0.63825 0.66891 1.28183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.49088182D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.90801 0.07534 0.01824 0.00737 -0.00896 Iteration 1 RMS(Cart)= 0.00005307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27537 0.00000 0.00000 0.00001 0.00001 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54147 0.00000 0.00000 0.00001 0.00001 2.54148 R5 2.65406 0.00001 0.00000 0.00002 0.00002 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00000 0.00001 0.00001 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00001 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 -0.00001 -0.00001 2.46223 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90169 0.00000 0.00000 0.00001 0.00001 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64608 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00001 0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 0.00000 -0.00001 -0.00001 1.56333 A2 1.86061 0.00000 0.00000 0.00001 0.00001 1.86063 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25551 0.00000 0.00000 0.00000 0.00000 2.25551 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00000 0.00001 0.00000 2.14437 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95449 A16 1.90061 0.00000 0.00000 0.00000 0.00001 1.90062 A17 1.86030 0.00000 0.00000 0.00000 0.00000 1.86030 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91789 0.00000 0.00000 0.00000 -0.00001 1.91788 A20 1.89710 0.00000 0.00000 0.00000 -0.00001 1.89709 A21 1.91355 0.00000 0.00000 -0.00001 -0.00001 1.91354 A22 1.92944 0.00000 0.00000 0.00001 0.00001 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00001 1.86965 A24 1.91501 0.00000 0.00000 -0.00001 -0.00001 1.91500 A25 1.90808 0.00000 0.00000 0.00001 0.00001 1.90809 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94412 0.00000 0.00000 0.00001 0.00001 1.94413 A28 1.92663 0.00000 0.00000 0.00000 -0.00001 1.92663 A29 1.88489 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88996 0.00000 0.00000 -0.00001 -0.00001 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92876 0.00000 0.00000 0.00001 0.00001 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 -0.00001 -0.00001 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A42 1.92594 0.00000 0.00000 0.00001 0.00001 1.92595 A43 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24728 A45 1.99296 0.00000 0.00000 -0.00001 -0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00001 0.00001 2.20843 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10028 0.00000 0.00000 0.00001 0.00001 2.10029 A53 2.07646 0.00000 0.00000 -0.00001 -0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 0.00000 -0.00001 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13824 0.00000 0.00000 0.00001 0.00001 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11827 0.00000 0.00000 0.00000 0.00000 2.11827 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14191 0.00000 -0.00003 0.00001 -0.00002 3.14189 D1 0.00024 0.00000 0.00001 0.00001 0.00001 0.00025 D2 3.12763 0.00000 0.00000 -0.00002 -0.00003 3.12760 D3 0.00809 0.00000 -0.00001 -0.00001 -0.00002 0.00807 D4 -3.11309 0.00000 0.00000 -0.00001 -0.00001 -3.11310 D5 1.26442 0.00000 0.00001 0.00000 0.00001 1.26442 D6 -0.84903 0.00000 0.00001 0.00001 0.00002 -0.84901 D7 -2.95006 0.00000 0.00001 0.00001 0.00001 -2.95005 D8 0.00505 0.00000 0.00000 0.00004 0.00004 0.00509 D9 3.08673 0.00000 0.00001 -0.00003 -0.00002 3.08671 D10 -0.00606 0.00000 0.00000 -0.00002 -0.00002 -0.00608 D11 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D12 -3.08139 0.00000 -0.00001 0.00006 0.00005 -3.08135 D13 0.06770 0.00000 -0.00001 0.00008 0.00007 0.06776 D14 -1.58254 0.00000 0.00000 0.00001 0.00002 -1.58252 D15 2.55905 0.00000 0.00000 0.00001 0.00001 2.55906 D16 0.51534 0.00000 0.00000 0.00001 0.00001 0.51535 D17 1.48616 0.00000 0.00002 -0.00008 -0.00006 1.48611 D18 -0.65543 0.00000 0.00002 -0.00008 -0.00007 -0.65550 D19 -2.69914 0.00000 0.00002 -0.00008 -0.00006 -2.69920 D20 -0.00259 0.00000 0.00000 -0.00005 -0.00006 -0.00264 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00087 0.00000 0.00000 0.00004 0.00005 -0.00083 D23 -3.13533 0.00000 0.00000 -0.00001 -0.00001 -3.13534 D24 0.00412 0.00000 0.00000 -0.00001 -0.00001 0.00410 D25 3.13787 0.00000 0.00000 -0.00003 -0.00003 3.13783 D26 -0.00852 0.00000 0.00000 0.00000 -0.00001 -0.00852 D27 -3.13586 0.00000 0.00001 0.00003 0.00004 -3.13582 D28 0.01516 0.00000 0.00000 -0.00001 -0.00001 0.01516 D29 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95276 0.00000 0.00000 0.00000 0.00000 0.95276 D31 3.07489 0.00000 0.00000 0.00000 0.00000 3.07489 D32 -1.09198 0.00000 0.00000 0.00000 0.00000 -1.09198 D33 3.07682 0.00000 0.00000 0.00001 0.00001 3.07683 D34 -1.08424 0.00000 0.00000 0.00001 0.00001 -1.08422 D35 1.03208 0.00000 0.00000 0.00001 0.00001 1.03209 D36 -1.11120 0.00000 0.00000 0.00000 0.00000 -1.11119 D37 1.01094 0.00000 0.00000 0.00000 0.00000 1.01094 D38 3.12725 0.00000 0.00000 0.00000 0.00000 3.12725 D39 -1.04232 0.00000 0.00000 -0.00001 -0.00001 -1.04233 D40 1.08947 0.00000 0.00000 0.00000 0.00000 1.08947 D41 -3.13057 0.00000 0.00000 -0.00002 -0.00002 -3.13059 D42 3.12829 0.00000 0.00000 0.00001 0.00001 3.12830 D43 -1.02310 0.00000 0.00000 0.00001 0.00001 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02374 D46 -3.12766 0.00000 0.00000 0.00000 0.00001 -3.12766 D47 -1.06452 0.00000 0.00000 -0.00001 -0.00001 -1.06453 D48 -0.02882 0.00000 0.00000 0.00001 0.00002 -0.02880 D49 -3.13851 0.00000 0.00000 0.00001 0.00001 -3.13850 D50 2.04343 0.00000 0.00000 0.00001 0.00001 2.04344 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13106 0.00000 0.00000 0.00000 0.00001 -2.13106 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00708 0.00000 0.00000 0.00000 -0.00001 1.00708 D55 3.10355 0.00000 0.00000 -0.00001 -0.00001 3.10354 D56 -1.08914 0.00000 0.00000 0.00000 -0.00001 -1.08914 D57 -1.13151 0.00000 0.00000 0.00000 0.00000 -1.13152 D58 0.96496 0.00000 0.00000 -0.00001 -0.00001 0.96495 D59 3.05546 0.00000 0.00000 0.00000 -0.00001 3.05545 D60 3.08503 0.00000 0.00000 0.00001 0.00001 3.08504 D61 -1.10168 0.00000 0.00000 0.00000 0.00000 -1.10168 D62 0.98881 0.00000 0.00000 0.00001 0.00001 0.98882 D63 2.36971 0.00000 0.00001 -0.00002 -0.00001 2.36971 D64 -0.78743 0.00000 0.00000 -0.00005 -0.00005 -0.78748 D65 -1.76453 0.00000 0.00001 -0.00001 0.00000 -1.76453 D66 1.36151 0.00000 0.00000 -0.00004 -0.00004 1.36146 D67 0.30969 0.00000 0.00001 -0.00001 0.00000 0.30968 D68 -2.84746 0.00000 0.00000 -0.00005 -0.00005 -2.84751 D69 -0.01468 0.00000 0.00001 0.00001 0.00002 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10444 0.00000 0.00000 0.00001 0.00001 3.10445 D72 -0.02643 0.00000 0.00000 0.00000 0.00000 -0.02643 D73 2.83177 0.00000 -0.00001 0.00008 0.00007 2.83184 D74 -0.30760 0.00000 -0.00001 0.00008 0.00007 -0.30754 D75 -0.32104 0.00000 -0.00001 0.00009 0.00008 -0.32096 D76 2.82277 0.00000 -0.00001 0.00009 0.00008 2.82285 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02754 D79 -0.01121 0.00000 0.00000 0.00000 0.00001 -0.01120 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14056 0.00000 0.00000 0.00000 -0.00001 -3.14057 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11602 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00000 0.00001 0.00001 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00319 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02722 0.00000 0.00000 -0.00001 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 -0.00001 -0.00001 -0.02214 D106 3.10871 0.00000 0.00000 0.00001 0.00001 3.10872 D107 -3.13278 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13916 0.00000 0.00000 0.00001 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00233 0.00000 0.00000 0.00001 0.00000 0.00234 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13175 0.00000 0.00000 0.00001 0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00001 0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-8.252000D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927658 6.677254 2 9 0 -2.006949 10.812341 2.835662 3 9 0 2.412138 9.469413 -0.000036 4 8 0 1.073000 8.393397 4.471278 5 7 0 1.117236 11.169757 5.084375 6 7 0 2.151899 10.906592 5.914489 7 7 0 2.699432 12.551121 4.462244 8 7 0 -0.511382 7.358175 6.486246 9 7 0 3.789784 4.281829 11.978583 10 6 0 3.071509 11.759509 5.502910 11 6 0 1.463837 12.145508 4.227300 12 6 0 -0.104863 10.396128 5.145339 13 6 0 -0.064458 9.169007 4.193467 14 6 0 -1.365189 8.319452 4.372188 15 6 0 -1.373789 7.104259 3.433551 16 6 0 -1.499385 7.859304 5.800381 17 6 0 -2.209276 7.235606 8.040538 18 6 0 -0.890954 7.007067 7.765337 19 6 0 2.997831 4.744182 11.268431 20 6 0 0.109670 6.428928 8.681403 21 6 0 -0.108355 6.398524 10.064240 22 6 0 0.832864 5.843672 10.916378 23 6 0 2.017488 5.316110 10.389622 24 6 0 2.251202 5.348737 9.010522 25 6 0 1.300523 5.902419 8.167330 26 6 0 0.062513 9.652368 2.751394 27 6 0 1.188047 9.325435 1.997187 28 6 0 1.313345 9.799659 0.701624 29 6 0 0.353044 10.600254 0.105845 30 6 0 -0.775503 10.932571 0.846886 31 6 0 -0.899193 10.457740 2.141318 32 1 0 4.042653 11.816862 5.973867 33 1 0 0.794219 12.524941 3.468965 34 1 0 0.904634 7.946446 5.320450 35 1 0 -2.219775 8.957063 4.135878 36 1 0 -2.757797 7.021970 8.945749 37 1 0 -1.011481 6.825746 10.485861 38 1 0 0.658319 5.825609 11.985941 39 1 0 3.169868 4.940139 8.605408 40 1 0 1.475294 5.923996 7.098166 41 1 0 1.961343 8.705396 2.430196 42 1 0 0.485557 10.953790 -0.909385 43 1 0 -1.558817 11.555851 0.432559 44 1 0 -0.946224 11.045123 4.900761 45 1 0 -0.210198 10.061436 6.177653 46 1 0 -0.494649 6.482294 3.614680 47 1 0 -2.270427 6.502943 3.599942 48 1 0 -1.365046 7.426676 2.389980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904216 0.000000 3 F 8.727982 5.419683 0.000000 4 O 4.649173 4.244127 4.789963 0.000000 5 N 5.471902 3.865874 5.515358 2.843592 0.000000 6 N 5.993734 5.175333 6.092193 3.092415 1.352359 7 N 7.660637 5.274385 5.430598 4.464530 2.190561 8 N 2.553183 5.243544 7.421330 2.764425 4.375591 9 N 9.348850 12.642891 13.126166 8.980286 10.105255 10 C 7.269061 5.813955 5.996809 4.048334 2.083785 11 C 6.607197 3.969930 5.092262 3.780293 1.344172 12 C 4.096448 3.020890 5.802498 2.419225 1.447668 13 C 4.035584 2.883999 4.879470 1.404479 2.488597 14 C 2.848909 2.997877 5.891261 2.441322 3.846281 15 C 3.717677 3.808968 5.631760 2.953901 5.045661 16 C 1.733256 4.215164 7.178948 2.944305 4.280008 17 C 1.718008 6.318600 9.539297 4.985322 5.939876 18 C 2.539607 6.326709 8.790596 4.077972 5.343068 19 C 8.191601 11.531781 12.233119 7.951292 9.114122 20 C 3.986072 7.607042 9.482262 4.744713 6.035666 21 C 4.704311 8.679791 10.820022 6.054448 7.004698 22 C 6.078624 9.902029 11.610693 6.935278 7.903184 23 C 6.760613 10.171871 11.196011 6.737102 7.951182 24 C 6.292505 9.279640 9.909391 5.591319 7.112298 25 C 4.975483 7.967019 8.981369 4.462907 6.105985 26 C 5.265222 2.373881 3.622786 2.358833 2.976190 27 C 6.429396 3.622420 2.346919 2.646329 3.596841 28 C 7.599757 4.074799 1.344893 4.030587 4.596099 29 C 7.843567 3.614754 2.351570 4.944245 5.068933 30 C 6.923839 2.342252 3.608208 4.795893 4.647045 31 C 5.599968 1.354613 4.065354 3.685074 3.637930 32 H 8.069678 6.888764 6.622432 4.774591 3.125381 33 H 6.765384 3.343742 4.897743 4.260517 2.133170 34 H 4.126992 4.781719 5.735815 0.974272 3.238930 35 H 2.848858 2.275503 6.230803 3.357467 4.114766 36 H 2.453898 7.229374 10.618158 6.047869 6.865146 37 H 4.432351 8.683861 11.343023 6.555745 7.251063 38 H 6.777329 10.756336 12.649776 7.952085 8.740832 39 H 7.114969 9.724821 9.754083 5.780387 7.444401 40 H 4.914938 7.361445 7.989501 3.627715 5.630414 41 H 6.571677 4.511204 2.587076 2.247780 3.718906 42 H 8.877738 4.500884 2.596538 5.987673 6.030822 43 H 7.363192 2.555099 4.506534 5.765312 5.380494 44 H 4.130788 2.333230 6.146485 3.360562 2.075359 45 H 3.542041 3.867955 6.737282 2.709366 2.045902 46 H 4.208290 4.652228 5.517107 2.616028 5.170153 47 H 3.467222 4.384570 6.609553 3.938470 5.954742 48 H 4.613200 3.474680 4.914476 3.348197 5.237570 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473392 6.432153 0.000000 9 N 9.129260 11.227885 7.624283 0.000000 10 C 1.320055 1.359440 5.759843 9.917961 0.000000 11 C 2.203394 1.321520 5.650034 11.284053 2.088249 12 C 2.438266 3.602039 3.345512 9.962236 3.475054 13 C 3.300509 4.376074 2.955620 9.967333 4.273128 14 C 4.630539 5.868243 2.474324 10.036602 5.726850 15 C 5.748327 6.878782 3.182320 10.375267 6.761232 16 C 4.757190 6.436910 1.302955 8.885033 6.016074 17 C 6.084084 8.071822 2.305145 7.760265 7.402158 18 C 5.281183 7.384973 1.379647 6.862046 6.588277 19 C 8.207046 10.361541 6.482039 1.159860 9.080830 20 C 5.645883 7.873337 2.463315 5.387455 6.876802 21 C 6.530839 8.781826 3.726312 4.831210 7.723821 22 C 7.238226 9.493672 4.871015 3.508705 8.325521 23 C 7.162289 9.377859 5.079523 2.595297 8.155262 24 C 6.362786 8.530069 4.247550 3.509261 7.353519 25 C 5.553547 7.738853 2.868496 4.832016 6.673907 26 C 3.992967 4.275876 4.420610 11.308238 4.589655 27 C 4.332935 4.331956 5.187467 11.481953 4.665001 28 C 5.394667 4.861485 6.538526 12.796445 5.475810 29 C 6.088520 5.318800 7.208871 13.881484 6.153229 30 C 5.852432 5.269316 6.681950 13.747323 6.096055 31 C 4.873136 4.766450 5.351271 12.525979 5.362963 32 H 2.099301 2.151367 6.393876 9.638324 1.080838 33 H 3.231553 2.148750 6.124055 12.220307 3.147835 34 H 3.266653 5.016060 1.926199 8.129221 4.389543 35 H 5.106433 6.101013 3.316516 10.930720 6.141674 36 H 6.955857 8.969653 3.347921 7.718632 8.263064 37 H 6.896211 9.101360 4.065772 5.634880 8.114347 38 H 8.056656 10.295857 5.827830 3.491330 9.113964 39 H 6.623886 8.678373 4.887672 3.492274 7.492594 40 H 5.165767 7.236393 2.525509 5.645534 6.256672 41 H 4.125758 4.411757 4.937704 10.680957 4.472320 42 H 7.024541 6.025537 8.283579 14.883974 6.960880 43 H 6.651504 5.946562 7.440748 14.657066 6.869487 44 H 3.262699 3.968770 4.036885 10.875085 4.124938 45 H 2.522509 4.196082 2.737437 9.113425 3.756106 46 H 5.645153 6.910223 3.002222 9.651595 6.643184 47 H 6.656292 7.875501 3.486604 10.576442 7.732337 48 H 6.074610 6.861064 4.184833 11.331533 6.938789 11 12 13 14 15 11 C 0.000000 12 C 2.522686 0.000000 13 C 3.346100 1.553551 0.000000 14 C 4.760576 2.549268 1.563837 0.000000 15 C 5.839208 3.921326 2.560274 1.535516 0.000000 16 C 5.443051 2.968037 2.521212 1.506479 2.487519 17 C 7.220781 4.774896 4.810223 3.917141 4.683975 18 C 6.668307 4.355234 4.256212 3.668884 4.359695 19 C 10.330067 8.891764 8.888859 8.909359 9.277196 20 C 7.372387 5.318689 5.261172 4.931392 5.495150 21 C 8.340831 6.338488 6.491801 6.137511 6.787151 22 C 9.211679 7.410066 7.553845 7.333986 7.902600 23 C 9.215282 7.603516 7.587599 7.528086 7.942616 24 C 8.348368 6.779885 6.569685 6.589201 6.879318 25 C 7.384217 5.594726 5.322157 5.229834 5.568215 26 C 3.218346 2.512403 1.526215 2.538104 3.003525 27 C 3.605867 3.567753 2.533156 3.629276 3.682358 28 C 4.237458 4.702520 3.806445 4.778975 4.685008 29 C 4.539611 5.064371 4.351026 5.133816 5.126165 30 C 4.232383 4.383404 3.849071 4.427627 4.658837 31 C 3.575443 3.107877 2.562992 3.125093 3.625044 32 H 3.131899 4.461707 5.200896 6.636415 7.615751 33 H 1.080477 2.854895 3.539000 4.813002 5.838262 34 H 4.374907 2.655314 1.924548 2.488057 3.075853 35 H 4.872734 2.750050 2.166479 1.092112 2.154493 36 H 8.144728 5.732898 5.869245 4.953814 5.683887 37 H 8.578849 6.487739 6.780999 6.303432 7.067100 38 H 10.039247 8.262319 8.510192 8.263357 8.883005 39 H 8.602076 7.243186 6.914435 7.064463 7.216393 40 H 6.851949 5.129365 4.619330 4.608416 4.789540 41 H 3.912987 3.807859 2.725423 3.871189 3.833206 42 H 5.363092 6.108949 5.433880 6.185467 6.094025 43 H 4.887146 5.066482 4.698357 5.102200 5.371858 44 H 2.733641 1.090368 2.190341 2.807883 4.226811 45 H 3.309021 1.090314 2.180519 2.761922 4.198682 46 H 6.023534 4.220539 2.781813 2.169518 1.092032 47 H 6.795354 4.715380 3.510907 2.171526 1.092349 48 H 5.800491 4.242371 2.824856 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226555 1.365993 0.000000 19 C 7.734889 6.613657 5.702190 0.000000 20 C 3.596571 2.537508 1.474677 4.227595 0.000000 21 C 4.716920 3.034789 2.503545 3.719586 1.400248 22 C 5.972904 4.411638 3.775460 2.453550 2.420877 23 C 6.316436 5.202710 4.266761 1.435437 2.792158 24 C 5.538489 4.939333 3.764797 2.453792 2.421011 25 C 4.155879 3.756614 2.486849 3.720108 1.399862 26 C 3.866643 6.243141 5.748595 10.258963 6.749652 27 C 4.882224 7.240944 6.555046 10.498531 7.364197 28 C 6.137894 8.534805 7.909080 11.834389 8.745716 29 C 6.585745 8.991424 8.551394 12.879900 9.539361 30 C 5.874188 8.214128 7.955368 12.694204 9.079978 31 C 4.527785 6.848304 6.598242 11.451452 7.747377 32 H 6.812235 8.021574 7.119268 8.896453 7.199233 33 H 5.697744 7.609030 7.193438 11.235115 8.049814 34 H 2.453004 4.195307 3.175538 7.072090 3.772378 35 H 2.120049 4.267306 4.329113 9.790051 5.699086 36 H 3.489709 1.079779 2.208777 6.611387 2.940059 37 H 4.822864 2.753598 2.729222 4.584747 2.161136 38 H 6.859501 5.077144 4.648611 2.675373 3.403671 39 H 6.179937 5.875664 4.633377 2.675760 3.403980 40 H 3.778674 4.022989 2.686502 4.593604 2.150936 41 H 4.904147 7.143549 6.283602 9.740633 6.905693 42 H 7.650934 10.059231 9.629237 13.898560 10.611262 43 H 6.517783 8.773195 8.654889 13.585949 9.854574 44 H 3.356299 5.095677 4.951237 9.787986 6.059491 45 H 2.579481 3.930899 3.509037 8.029986 4.423370 46 H 2.771811 4.805792 4.202427 8.590597 5.102914 47 H 2.697434 4.501047 4.416741 9.468554 5.611736 48 H 3.440356 5.716471 5.412513 10.249750 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789244 2.426713 1.399144 0.000000 25 C 2.414399 2.789162 2.407568 1.386120 0.000000 26 C 8.005898 9.042487 8.998199 7.904953 6.702772 27 C 8.678986 9.581273 9.337860 8.132115 7.056936 28 C 10.062183 10.964575 10.698381 9.472490 8.421723 29 C 10.818366 11.820446 11.681123 10.510695 9.378428 30 C 10.293798 11.396421 11.419687 10.343361 9.121470 31 C 8.937301 10.064359 10.147803 9.122109 7.867815 32 H 7.957412 8.391077 8.115416 7.366629 6.878314 33 H 9.046838 10.005240 10.067727 9.183113 8.135649 34 H 5.091733 5.978396 5.818386 4.709349 3.526967 35 H 6.793356 8.061451 8.385717 7.534707 6.162463 36 H 2.942661 4.261996 5.272388 5.281476 4.281272 37 H 1.084398 2.133405 3.385692 3.873407 3.401981 38 H 2.146848 1.083862 2.157583 3.408490 3.872998 39 H 3.873218 3.408599 2.157024 1.083981 2.147637 40 H 3.395690 3.872714 3.390750 2.142443 1.083569 41 H 8.239171 9.026529 8.651178 7.392690 6.419351 42 H 11.896369 12.887304 12.719977 11.529903 10.419562 43 H 11.021394 12.176189 12.282810 11.252820 9.998190 44 H 6.996743 8.149104 8.469521 7.717674 6.493516 45 H 5.341615 6.429077 6.724685 6.024382 4.851651 46 H 6.461660 7.448820 7.319198 6.159526 4.928034 47 H 6.817081 7.974665 8.117545 7.145047 5.828665 48 H 7.844146 8.946294 8.938137 7.824746 6.542659 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405791 1.385306 0.000000 29 C 2.825213 2.428903 1.384948 0.000000 30 C 2.443019 2.785966 2.380730 1.390394 0.000000 31 C 1.394882 2.378962 2.720498 2.394068 1.384312 32 H 5.559755 5.492719 6.270150 7.037544 7.091017 33 H 3.049914 3.543737 3.918524 3.899953 3.446008 34 H 3.196778 3.609156 4.993496 5.876994 5.634943 35 H 2.758457 4.040166 4.998700 5.055753 4.099515 36 H 7.296793 8.316138 9.604965 10.031219 9.209445 37 H 8.304531 9.118330 10.487148 11.128952 10.480054 38 H 10.013787 10.597386 11.981567 12.807307 12.337563 39 H 8.132050 8.174779 9.462104 10.593109 10.567396 40 H 5.898401 6.137774 7.480825 8.486423 8.320481 41 H 2.146039 1.081634 2.145991 3.402899 3.867494 42 H 3.908192 3.404878 2.147696 1.083161 2.162223 43 H 3.410125 3.868860 3.377265 2.162203 1.083386 44 H 2.752653 3.992892 4.928447 4.987708 4.059030 45 H 3.461352 4.469125 5.690044 6.121635 5.430978 46 H 3.332426 3.678478 4.770708 5.476140 5.248288 47 H 4.010177 4.743028 5.666745 5.989931 5.425470 48 H 2.668755 3.205909 3.956687 4.270914 3.875565 31 32 33 34 35 31 C 0.000000 32 H 6.399803 0.000000 33 H 2.983892 4.162719 0.000000 34 H 4.434780 5.025360 4.939920 0.000000 35 H 2.823869 7.125633 4.717911 3.490915 0.000000 36 H 7.845968 8.835678 8.537838 5.235537 5.212381 37 H 9.101395 8.415081 9.218362 5.622182 6.806230 38 H 10.990864 9.137498 10.836900 6.999099 8.928209 39 H 9.422613 7.414586 9.463402 4.996010 8.072213 40 H 7.124841 6.525431 7.563560 2.752495 5.623893 41 H 3.367021 5.154675 4.126760 3.169576 4.522658 42 H 3.386796 7.795959 4.661945 6.930410 6.063036 43 H 2.135605 7.883570 3.961776 6.556514 4.572213 44 H 2.821659 5.161011 2.696117 3.633678 2.562610 45 H 4.113851 4.605409 3.796670 2.539849 3.070323 46 H 4.258946 7.389891 6.180291 2.647902 3.061403 47 H 4.432638 8.586514 6.758230 3.889068 2.512469 48 H 3.076719 7.833338 5.640828 3.742895 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336679 0.000000 38 H 4.726933 2.457386 0.000000 39 H 6.291825 4.957347 4.303480 0.000000 40 H 4.747439 4.298102 4.956559 2.472111 0.000000 41 H 8.219285 8.790023 10.064955 7.332867 5.455490 42 H 11.095144 12.212022 13.878671 11.571551 9.507853 43 H 9.719467 11.123954 13.085564 11.529248 9.238719 44 H 5.985774 7.000053 8.945259 8.242418 6.076041 45 H 4.836422 5.447238 7.241047 6.598979 4.561429 46 H 5.816647 6.899144 8.475764 6.380775 4.040674 47 H 5.393011 7.007497 8.908496 7.556047 5.157826 48 H 6.714287 8.125848 9.936794 8.085781 5.700227 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950472 2.518482 0.000000 44 H 4.475709 5.984658 4.538826 0.000000 45 H 4.538488 7.176801 6.087540 1.771955 0.000000 46 H 3.518108 6.436011 6.082707 4.762073 4.411349 47 H 4.911922 6.909378 6.005879 4.906836 4.853041 48 H 3.563932 5.172144 4.573743 4.424092 4.756269 46 47 48 46 H 0.000000 47 H 1.775958 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319104 0.0729726 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4740867049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4316305569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000111 0.000008 0.000003 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3672 3560. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3659 3509. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000473 0.000001530 0.000001579 2 9 0.000000300 0.000001992 0.000001400 3 9 -0.000001439 -0.000000583 -0.000000586 4 8 0.000000680 0.000000727 -0.000001760 5 7 0.000001567 -0.000001458 0.000000333 6 7 0.000000275 0.000001047 0.000002781 7 7 0.000000890 0.000000484 0.000001496 8 7 0.000000134 0.000000340 -0.000001023 9 7 0.000000763 -0.000003566 -0.000001272 10 6 0.000003196 -0.000004365 -0.000004261 11 6 0.000002347 -0.000001194 -0.000001938 12 6 0.000002477 0.000001913 0.000000096 13 6 -0.000001004 -0.000001194 0.000001851 14 6 0.000000157 0.000002666 -0.000000256 15 6 -0.000002896 0.000000759 -0.000000174 16 6 -0.000000516 0.000001087 0.000001034 17 6 0.000001222 0.000001933 0.000001425 18 6 -0.000000778 -0.000000207 0.000001266 19 6 -0.000001727 -0.000001687 -0.000002892 20 6 -0.000000600 0.000000258 -0.000001192 21 6 0.000000136 -0.000000522 0.000000808 22 6 -0.000000633 -0.000000655 0.000000235 23 6 0.000001271 -0.000002406 -0.000000636 24 6 -0.000000550 -0.000001651 -0.000001970 25 6 0.000000429 -0.000000981 -0.000001105 26 6 0.000000686 -0.000000057 -0.000000440 27 6 -0.000001408 -0.000000143 0.000000182 28 6 -0.000000994 0.000000287 -0.000001082 29 6 -0.000001013 0.000000619 0.000000604 30 6 -0.000000488 0.000001408 0.000001065 31 6 -0.000000411 0.000001357 -0.000000473 32 1 0.000002089 -0.000002671 -0.000000673 33 1 0.000001946 0.000000478 0.000000733 34 1 -0.000002103 -0.000000828 -0.000000114 35 1 0.000000103 0.000001448 0.000001148 36 1 0.000000130 0.000001491 0.000000924 37 1 0.000001243 -0.000000140 0.000000385 38 1 0.000000784 -0.000001087 -0.000000533 39 1 -0.000000861 -0.000002220 -0.000001739 40 1 -0.000000844 -0.000001189 -0.000000541 41 1 -0.000001038 -0.000000765 -0.000000242 42 1 -0.000000809 0.000000748 0.000000249 43 1 -0.000000131 0.000001872 0.000001440 44 1 0.000001626 0.000000310 0.000002014 45 1 0.000000816 0.000000148 0.000000174 46 1 -0.000001259 0.000000698 0.000000300 47 1 -0.000001456 0.000002343 0.000000769 48 1 -0.000001836 0.000001627 0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004365 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 0.000002403 RMS 0.000000450 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= -8.60D-10 DEPred=-8.25D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.61D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00203 0.00296 0.00339 0.00586 0.00805 Eigenvalues --- 0.00904 0.01100 0.01305 0.01494 0.01632 Eigenvalues --- 0.01799 0.01867 0.02078 0.02102 0.02127 Eigenvalues --- 0.02157 0.02164 0.02190 0.02192 0.02203 Eigenvalues --- 0.02213 0.02219 0.02223 0.02239 0.02243 Eigenvalues --- 0.02252 0.02268 0.02276 0.02293 0.02328 Eigenvalues --- 0.02426 0.02474 0.02540 0.03008 0.03806 Eigenvalues --- 0.04397 0.04683 0.04989 0.05261 0.05531 Eigenvalues --- 0.05555 0.05640 0.05949 0.06050 0.06609 Eigenvalues --- 0.07101 0.08407 0.08499 0.09524 0.12705 Eigenvalues --- 0.15348 0.15750 0.15918 0.15973 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16017 0.16045 0.16135 0.17094 0.18071 Eigenvalues --- 0.18992 0.19474 0.20617 0.22025 0.22318 Eigenvalues --- 0.22572 0.22937 0.23327 0.23398 0.24011 Eigenvalues --- 0.24097 0.24553 0.24696 0.24974 0.24988 Eigenvalues --- 0.25020 0.25206 0.25468 0.25892 0.26105 Eigenvalues --- 0.27426 0.28163 0.29103 0.30163 0.30439 Eigenvalues --- 0.31165 0.32853 0.34501 0.34518 0.34588 Eigenvalues --- 0.34625 0.34764 0.34834 0.35058 0.35394 Eigenvalues --- 0.35420 0.35505 0.35541 0.35568 0.35587 Eigenvalues --- 0.35607 0.35833 0.35909 0.36070 0.36486 Eigenvalues --- 0.39666 0.40191 0.40576 0.42053 0.42600 Eigenvalues --- 0.43110 0.43634 0.45681 0.45953 0.46667 Eigenvalues --- 0.46805 0.46976 0.47057 0.47172 0.47737 Eigenvalues --- 0.48010 0.48234 0.49266 0.50510 0.52229 Eigenvalues --- 0.52998 0.53474 0.54107 0.56076 0.59792 Eigenvalues --- 0.63737 0.67037 1.28375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.51996804D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.93644 0.12633 -0.04631 -0.02472 0.00825 Iteration 1 RMS(Cart)= 0.00005071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00001 0.00001 2.65409 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73570 0.00000 0.00000 0.00000 0.00000 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00001 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00001 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25551 0.00000 0.00000 0.00000 0.00000 2.25551 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90062 0.00000 0.00000 0.00001 0.00000 1.90062 A17 1.86030 0.00000 0.00000 0.00000 0.00000 1.86030 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93133 A19 1.91788 0.00000 0.00000 -0.00001 0.00000 1.91788 A20 1.89709 0.00000 0.00000 -0.00001 -0.00001 1.89709 A21 1.91354 0.00000 0.00000 -0.00001 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00001 0.00001 1.90810 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 -0.00001 -0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00001 0.00001 1.92878 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00001 0.00000 1.92595 A43 2.10974 0.00000 0.00000 -0.00001 0.00000 2.10973 A44 2.24728 0.00000 0.00000 0.00000 0.00000 2.24728 A45 1.99295 0.00000 0.00000 -0.00001 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 -0.00001 -0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11827 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 -0.00002 0.00001 -0.00001 3.14188 D1 0.00025 0.00000 0.00000 0.00001 0.00001 0.00026 D2 3.12760 0.00000 0.00001 -0.00001 0.00000 3.12760 D3 0.00807 0.00000 0.00000 -0.00001 -0.00001 0.00806 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26442 0.00000 0.00000 0.00004 0.00004 1.26446 D6 -0.84901 0.00000 0.00000 0.00004 0.00004 -0.84897 D7 -2.95005 0.00000 0.00000 0.00004 0.00004 -2.95001 D8 0.00509 0.00000 -0.00001 -0.00002 -0.00003 0.00506 D9 3.08671 0.00000 -0.00001 -0.00005 -0.00006 3.08665 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14016 0.00000 0.00000 0.00003 0.00003 -3.14013 D12 -3.08135 0.00000 0.00001 0.00003 0.00003 -3.08131 D13 0.06776 0.00000 0.00000 0.00006 0.00006 0.06782 D14 -1.58252 0.00000 0.00000 -0.00001 -0.00001 -1.58253 D15 2.55906 0.00000 0.00000 -0.00002 -0.00001 2.55904 D16 0.51535 0.00000 0.00000 -0.00001 -0.00001 0.51534 D17 1.48611 0.00000 0.00000 -0.00004 -0.00004 1.48606 D18 -0.65550 0.00000 0.00000 -0.00005 -0.00005 -0.65555 D19 -2.69920 0.00000 0.00000 -0.00004 -0.00004 -2.69925 D20 -0.00264 0.00000 0.00001 0.00004 0.00005 -0.00259 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00083 0.00000 -0.00001 -0.00005 -0.00005 -0.00088 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00410 0.00000 0.00000 0.00003 0.00003 0.00413 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13582 0.00000 -0.00001 0.00002 0.00001 -3.13582 D28 0.01516 0.00000 0.00000 -0.00001 -0.00001 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95276 0.00000 0.00001 -0.00002 -0.00001 0.95275 D31 3.07489 0.00000 0.00001 -0.00002 -0.00001 3.07488 D32 -1.09198 0.00000 0.00001 -0.00002 -0.00001 -1.09199 D33 3.07683 0.00000 0.00001 -0.00001 0.00000 3.07683 D34 -1.08422 0.00000 0.00001 -0.00001 -0.00001 -1.08423 D35 1.03209 0.00000 0.00001 -0.00001 0.00000 1.03209 D36 -1.11119 0.00000 0.00001 -0.00002 -0.00001 -1.11121 D37 1.01094 0.00000 0.00001 -0.00002 -0.00002 1.01092 D38 3.12725 0.00000 0.00001 -0.00002 -0.00001 3.12724 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D40 1.08947 0.00000 0.00000 0.00000 0.00000 1.08947 D41 -3.13059 0.00000 0.00000 -0.00001 -0.00001 -3.13060 D42 3.12830 0.00000 0.00000 0.00001 0.00001 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02309 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02374 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 -0.00001 -0.00001 -3.12766 D47 -1.06453 0.00000 0.00000 -0.00001 -0.00001 -1.06454 D48 -0.02880 0.00000 0.00000 0.00001 0.00001 -0.02880 D49 -3.13850 0.00000 0.00000 0.00001 0.00000 -3.13850 D50 2.04344 0.00000 0.00000 0.00001 0.00001 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13106 0.00000 0.00000 0.00002 0.00001 -2.13105 D53 1.04243 0.00000 0.00000 0.00001 0.00001 1.04244 D54 1.00708 0.00000 0.00000 -0.00002 -0.00001 1.00706 D55 3.10354 0.00000 0.00000 -0.00002 -0.00001 3.10353 D56 -1.08914 0.00000 0.00000 -0.00001 -0.00001 -1.08915 D57 -1.13152 0.00000 0.00000 -0.00001 -0.00001 -1.13152 D58 0.96495 0.00000 0.00000 -0.00001 -0.00001 0.96494 D59 3.05545 0.00000 0.00000 -0.00001 0.00000 3.05545 D60 3.08504 0.00000 0.00000 -0.00001 0.00000 3.08504 D61 -1.10168 0.00000 0.00000 -0.00001 -0.00001 -1.10168 D62 0.98882 0.00000 0.00000 0.00000 0.00000 0.98882 D63 2.36971 0.00000 -0.00001 -0.00001 -0.00003 2.36968 D64 -0.78748 0.00000 0.00000 -0.00003 -0.00004 -0.78752 D65 -1.76453 0.00000 -0.00001 -0.00002 -0.00003 -1.76456 D66 1.36146 0.00000 0.00000 -0.00004 -0.00004 1.36142 D67 0.30968 0.00000 -0.00001 -0.00001 -0.00003 0.30965 D68 -2.84751 0.00000 0.00000 -0.00003 -0.00004 -2.84755 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02643 0.00000 0.00000 -0.00001 0.00000 -0.02644 D73 2.83184 0.00000 0.00001 0.00008 0.00009 2.83193 D74 -0.30754 0.00000 0.00001 0.00008 0.00009 -0.30745 D75 -0.32096 0.00000 0.00001 0.00009 0.00010 -0.32086 D76 2.82285 0.00000 0.00001 0.00009 0.00010 2.82295 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02754 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14057 0.00000 0.00000 -0.00001 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 -0.00001 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.947912D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927724 6.677283 2 9 0 -2.006952 10.812345 2.835628 3 9 0 2.412144 9.469360 -0.000026 4 8 0 1.072993 8.393427 4.471300 5 7 0 1.117216 11.169787 5.084391 6 7 0 2.151865 10.906630 5.914530 7 7 0 2.699446 12.551105 4.462243 8 7 0 -0.511389 7.358190 6.486247 9 7 0 3.789791 4.281779 11.978544 10 6 0 3.071507 11.759492 5.502914 11 6 0 1.463847 12.145506 4.227293 12 6 0 -0.104883 10.396157 5.145338 13 6 0 -0.064469 9.169030 4.193472 14 6 0 -1.365196 8.319470 4.372196 15 6 0 -1.373783 7.104263 3.433573 16 6 0 -1.499387 7.859339 5.800394 17 6 0 -2.209263 7.235670 8.040562 18 6 0 -0.890951 7.007093 7.765346 19 6 0 2.997834 4.744141 11.268402 20 6 0 0.109675 6.428936 8.681401 21 6 0 -0.108379 6.398446 10.064233 22 6 0 0.832838 5.843581 10.916362 23 6 0 2.017494 5.316088 10.389604 24 6 0 2.251239 5.348800 9.010510 25 6 0 1.300560 5.902495 8.167327 26 6 0 0.062510 9.652370 2.751392 27 6 0 1.188045 9.325420 1.997195 28 6 0 1.313347 9.799623 0.701624 29 6 0 0.353050 10.600206 0.105825 30 6 0 -0.775498 10.932539 0.846857 31 6 0 -0.899194 10.457732 2.141297 32 1 0 4.042647 11.816838 5.973879 33 1 0 0.794243 12.524948 3.468951 34 1 0 0.904605 7.946456 5.320458 35 1 0 -2.219788 8.957070 4.135880 36 1 0 -2.757779 7.022055 8.945781 37 1 0 -1.011529 6.825608 10.485862 38 1 0 0.658267 5.825451 11.985920 39 1 0 3.169927 4.940255 8.605394 40 1 0 1.475357 5.924133 7.098169 41 1 0 1.961339 8.705388 2.430219 42 1 0 0.485567 10.953723 -0.909410 43 1 0 -1.558812 11.555812 0.432518 44 1 0 -0.946244 11.045149 4.900752 45 1 0 -0.210236 10.061466 6.177650 46 1 0 -0.494633 6.482313 3.614709 47 1 0 -2.270410 6.502936 3.599975 48 1 0 -1.365047 7.426661 2.389996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904226 0.000000 3 F 8.727977 5.419682 0.000000 4 O 4.649162 4.244131 4.789960 0.000000 5 N 5.471865 3.865892 5.515396 2.843591 0.000000 6 N 5.993684 5.175353 6.092246 3.092421 1.352361 7 N 7.660602 5.274405 5.430611 4.464496 2.190562 8 N 2.553184 5.243559 7.421309 2.764416 4.375594 9 N 9.348858 12.642919 13.126121 8.980275 10.105278 10 C 7.269016 5.813970 5.996817 4.048294 2.083787 11 C 6.607170 3.969949 5.092274 3.780265 1.344172 12 C 4.096418 3.020900 5.802513 2.419225 1.447669 13 C 4.035573 2.884001 4.879472 1.404482 2.488603 14 C 2.848913 2.997885 5.891254 2.441323 3.846283 15 C 3.717697 3.808978 5.631743 2.953901 5.045667 16 C 1.733258 4.215175 7.178936 2.944297 4.279993 17 C 1.718009 6.318613 9.539279 4.985302 5.939838 18 C 2.539611 6.326730 8.790575 4.077957 5.343058 19 C 8.191608 11.531810 12.233078 7.951282 9.114145 20 C 3.986077 7.607065 9.482232 4.744698 6.035668 21 C 4.704314 8.679850 10.820021 6.054460 7.004755 22 C 6.078627 9.902085 11.610686 6.935288 7.903242 23 C 6.760621 10.171900 11.195974 6.737092 7.951199 24 C 6.292517 9.279638 9.909323 5.591283 7.112265 25 C 4.975496 7.967011 8.981303 4.462862 6.105937 26 C 5.265219 2.373881 3.622786 2.358834 2.976213 27 C 6.429390 3.622420 2.346920 2.646326 3.596871 28 C 7.599752 4.074796 1.344895 4.030585 4.596136 29 C 7.843569 3.614753 2.351571 4.944246 5.068973 30 C 6.923845 2.342250 3.608209 4.795895 4.647080 31 C 5.599973 1.354612 4.065354 3.685077 3.637957 32 H 8.069627 6.888779 6.622442 4.774551 3.125382 33 H 6.765375 3.343771 4.897757 4.260502 2.133172 34 H 4.126966 4.781721 5.735806 0.974272 3.238949 35 H 2.848856 2.275521 6.230807 3.357471 4.114776 36 H 2.453896 7.229385 10.618139 6.047847 6.865100 37 H 4.432354 8.683951 11.343051 6.555779 7.251160 38 H 6.777329 10.756409 12.649785 7.952107 8.740918 39 H 7.114984 9.724798 9.753988 5.780333 7.444336 40 H 4.914959 7.361409 7.989404 3.627636 5.630315 41 H 6.571665 4.511204 2.587077 2.247775 3.718929 42 H 8.877741 4.500883 2.596538 5.987673 6.030864 43 H 7.363199 2.555095 4.506536 5.765313 5.380526 44 H 4.130761 2.333245 6.146503 3.360562 2.075361 45 H 3.541990 3.867960 6.737295 2.709366 2.045902 46 H 4.208313 4.652231 5.517075 2.616019 5.170148 47 H 3.467251 4.384591 6.609539 3.938465 5.954746 48 H 4.613219 3.474692 4.914469 3.348209 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473389 6.432140 0.000000 9 N 9.129278 11.227884 7.624288 0.000000 10 C 1.320055 1.359440 5.759822 9.917959 0.000000 11 C 2.203395 1.321521 5.650029 11.284063 2.088249 12 C 2.438268 3.602039 3.345524 9.962269 3.475054 13 C 3.300520 4.376060 2.955621 9.967341 4.273111 14 C 4.630541 5.868233 2.474320 10.036601 5.726832 15 C 5.748333 6.878768 3.182298 10.375231 6.761208 16 C 4.757169 6.436888 1.302953 8.885036 6.016043 17 C 6.084028 8.071781 2.305143 7.760271 7.402105 18 C 5.281158 7.384952 1.379649 6.862048 6.588245 19 C 8.207063 10.361541 6.482044 1.159860 9.080828 20 C 5.645871 7.873320 2.463318 5.387456 6.876777 21 C 6.530885 8.781878 3.726326 4.831210 7.723867 22 C 7.238275 9.493723 4.871027 3.508706 8.325568 23 C 7.162297 9.377854 5.079529 2.595296 8.155252 24 C 6.362739 8.529996 4.247548 3.509259 7.353438 25 C 5.553483 7.738769 2.868490 4.832014 6.673812 26 C 3.992995 4.275875 4.420607 11.308236 4.589651 27 C 4.332976 4.331955 5.187452 11.481929 4.664997 28 C 5.394716 4.861500 6.538510 12.796416 5.475819 29 C 6.088570 5.318830 7.208864 13.881468 6.153253 30 C 5.852473 5.269346 6.681950 13.747324 6.096078 31 C 4.873166 4.766467 5.351275 12.525988 5.362976 32 H 2.099300 2.151367 6.393850 9.638311 1.080838 33 H 3.231555 2.148747 6.124063 12.220324 3.147834 34 H 3.266681 5.016052 1.926178 8.129222 4.389533 35 H 5.106440 6.101022 3.316515 10.930725 6.141674 36 H 6.955789 8.969605 3.347919 7.718641 8.263003 37 H 6.896294 9.101464 4.065796 5.634877 8.114442 38 H 8.056735 10.295948 5.827845 3.491335 9.114051 39 H 6.623807 8.678254 4.887666 3.492272 7.492467 40 H 5.165650 7.236246 2.525495 5.645528 6.256513 41 H 4.125796 4.411741 4.937681 10.680920 4.472301 42 H 7.024594 6.025574 8.283570 14.883954 6.960909 43 H 6.651542 5.946600 7.440750 14.657073 6.869516 44 H 3.262700 3.968784 4.036900 10.875124 4.124949 45 H 2.522509 4.196090 2.737450 9.113471 3.756114 46 H 5.645149 6.910188 3.002195 9.651547 6.643139 47 H 6.656290 7.875489 3.486571 10.576387 7.732311 48 H 6.074635 6.861067 4.184817 11.331499 6.938782 11 12 13 14 15 11 C 0.000000 12 C 2.522686 0.000000 13 C 3.346088 1.553551 0.000000 14 C 4.760570 2.549267 1.563836 0.000000 15 C 5.839201 3.921327 2.560276 1.535517 0.000000 16 C 5.443035 2.968027 2.521206 1.506479 2.487520 17 C 7.220751 4.774873 4.810210 3.917140 4.683978 18 C 6.668296 4.355238 4.256210 3.668884 4.359682 19 C 10.330079 8.891797 8.888868 8.909358 9.277163 20 C 7.372383 5.318705 5.261174 4.931391 5.495126 21 C 8.340890 6.338551 6.491833 6.137524 6.787125 22 C 9.211736 7.410128 7.553875 7.333996 7.902571 23 C 9.215288 7.603545 7.587607 7.528087 7.942587 24 C 8.348315 6.779873 6.569667 6.589191 6.879292 25 C 7.384152 5.594701 5.322131 5.229822 5.568193 26 C 3.218347 2.512412 1.526216 2.538104 3.003524 27 C 3.605868 3.567764 2.533157 3.629270 3.682348 28 C 4.237471 4.702533 3.806445 4.778968 4.684995 29 C 4.539639 5.064388 4.351028 5.133814 5.126156 30 C 4.232411 4.383420 3.849073 4.427628 4.658835 31 C 3.575461 3.107890 2.562994 3.125097 3.625047 32 H 3.131900 4.461707 5.200879 6.636395 7.615723 33 H 1.080477 2.854900 3.538998 4.813011 5.838272 34 H 4.374903 2.655328 1.924549 2.488038 3.075821 35 H 4.872745 2.750054 2.166481 1.092111 2.154496 36 H 8.144692 5.732869 5.869230 4.953813 5.683893 37 H 8.578956 6.487836 6.781056 6.303461 7.067082 38 H 10.039339 8.262403 8.510235 8.263372 8.882974 39 H 8.601983 7.243151 6.914399 7.064446 7.216367 40 H 6.851827 5.129298 4.619273 4.608395 4.789527 41 H 3.912976 3.807866 2.725422 3.871181 3.833192 42 H 5.363124 6.108967 5.433882 6.185464 6.094016 43 H 4.887179 5.066495 4.698357 5.102201 5.371858 44 H 2.733655 1.090367 2.190341 2.807885 4.226817 45 H 3.309028 1.090314 2.180516 2.761911 4.198673 46 H 6.023508 4.220533 2.781808 2.169518 1.092033 47 H 6.795351 4.715381 3.510907 2.171528 1.092348 48 H 5.800500 4.242384 2.824868 2.173988 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431304 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734893 6.613662 5.702193 0.000000 20 C 3.596573 2.537512 1.474677 4.227597 0.000000 21 C 4.716930 3.034781 2.503547 3.719585 1.400250 22 C 5.972913 4.411634 3.775462 2.453550 2.420880 23 C 6.316441 5.202717 4.266764 1.435436 2.792160 24 C 5.538488 4.939348 3.764801 2.453792 2.421013 25 C 4.155877 3.756632 2.486854 3.720107 1.399865 26 C 3.866639 6.243133 5.748592 10.258962 6.749649 27 C 4.882214 7.240928 6.555031 10.498511 7.364178 28 C 6.137885 8.534790 7.909065 11.834364 8.745696 29 C 6.585742 8.991419 8.551390 12.879888 9.539352 30 C 5.874190 8.214129 7.955373 12.694208 9.079981 31 C 4.527789 6.848306 6.598250 11.451462 7.747385 32 H 6.812199 8.021513 7.119227 8.896440 7.199197 33 H 5.697744 7.609017 7.193443 11.235133 8.049822 34 H 2.452979 4.195278 3.175516 7.072091 3.772363 35 H 2.120047 4.267303 4.329116 9.790057 5.699090 36 H 3.489707 1.079779 2.208778 6.611395 2.940064 37 H 4.822884 2.753581 2.729227 4.584743 2.161140 38 H 6.859512 5.077134 4.648612 2.675376 3.403673 39 H 6.179933 5.875683 4.633382 2.675760 3.403982 40 H 3.778670 4.023016 2.686511 4.593600 2.150939 41 H 4.904132 7.143525 6.283578 9.740600 6.905663 42 H 7.650930 10.059226 9.629231 13.898543 10.611251 43 H 6.517786 8.773200 8.654897 13.585958 9.854581 44 H 3.356294 5.095661 4.951248 9.788024 6.059513 45 H 2.579458 3.930862 3.509038 8.030032 4.423391 46 H 2.771814 4.805797 4.202410 8.590552 5.102882 47 H 2.697433 4.501050 4.416718 9.468502 5.611699 48 H 3.440359 5.716474 5.412503 10.249719 6.538504 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789245 2.426714 1.399145 0.000000 25 C 2.414401 2.789163 2.407568 1.386119 0.000000 26 C 8.005927 9.042512 8.998199 7.904923 6.702736 27 C 8.678997 9.581280 9.337839 8.132064 7.056883 28 C 10.062194 10.964581 10.698357 9.472436 8.421667 29 C 10.818391 11.820465 11.681112 10.510652 9.378383 30 C 10.293836 11.396455 11.419691 10.343332 9.121439 31 C 8.937343 10.064397 10.147814 9.122089 7.867791 32 H 7.957449 8.391116 8.115394 7.366532 6.878205 33 H 9.046905 10.005304 10.067743 9.183073 8.135600 34 H 5.091745 5.978410 5.818384 4.709323 3.526928 35 H 6.793377 8.061469 8.385724 7.534701 6.162454 36 H 2.942642 4.261986 5.272397 5.281499 4.281299 37 H 1.084397 2.133401 3.385690 3.873407 3.401984 38 H 2.146847 1.083862 2.157585 3.408492 3.873000 39 H 3.873219 3.408601 2.157026 1.083982 2.147636 40 H 3.395693 3.872715 3.390748 2.142440 1.083568 41 H 8.239168 9.026522 8.651146 7.392629 6.419287 42 H 11.896392 12.887321 12.719962 11.529856 10.419514 43 H 11.021438 12.176229 12.282820 11.252797 9.998163 44 H 6.996814 8.149173 8.469556 7.717668 6.493499 45 H 5.341687 6.429149 6.724727 6.024382 4.851635 46 H 6.461624 7.448779 7.319157 6.159491 4.928005 47 H 6.817031 7.974611 8.117498 7.145014 5.828641 48 H 7.844128 8.946271 8.938111 7.824720 6.542636 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405790 1.385306 0.000000 29 C 2.825214 2.428905 1.384948 0.000000 30 C 2.443020 2.785968 2.380729 1.390394 0.000000 31 C 1.394883 2.378962 2.720497 2.394068 1.384311 32 H 5.559752 5.492716 6.270160 7.037569 7.091041 33 H 3.049923 3.543744 3.918541 3.899987 3.446045 34 H 3.196774 3.609149 4.993488 5.876989 5.634940 35 H 2.758465 4.040171 4.998704 5.055762 4.099527 36 H 7.296783 8.316121 9.604950 10.031214 9.209446 37 H 8.304587 9.118368 10.487188 11.129008 10.480125 38 H 10.013827 10.597408 11.981590 12.807345 12.337615 39 H 8.131999 8.174705 9.462024 10.593040 10.567343 40 H 5.898335 6.137689 7.480738 8.486348 8.320420 41 H 2.146038 1.081634 2.145992 3.402901 3.867495 42 H 3.908193 3.404879 2.147697 1.083161 2.162223 43 H 3.410125 3.868861 3.377265 2.162204 1.083386 44 H 2.752665 3.992906 4.928464 4.987731 4.059051 45 H 3.461357 4.469133 5.690055 6.121649 5.430989 46 H 3.332414 3.678453 4.770681 5.476119 5.248277 47 H 4.010180 4.743020 5.666736 5.989930 5.425478 48 H 2.668765 3.205910 3.956683 4.270912 3.875568 31 32 33 34 35 31 C 0.000000 32 H 6.399816 0.000000 33 H 2.983919 4.162718 0.000000 34 H 4.434778 5.025348 4.939924 0.000000 35 H 2.823883 7.125631 4.717937 3.490902 0.000000 36 H 7.845968 8.835607 8.537820 5.235508 5.212377 37 H 9.101467 8.415169 9.218478 5.622212 6.806269 38 H 10.990919 9.137581 10.836997 6.999123 8.928234 39 H 9.422571 7.414439 9.463323 4.995971 8.072198 40 H 7.124787 6.525257 7.563458 2.752418 5.623874 41 H 3.367021 5.154657 4.126756 3.169566 4.522659 42 H 3.386796 7.795990 4.661982 6.930404 6.063045 43 H 2.135603 7.883601 3.961820 6.556510 4.572224 44 H 2.821677 5.161022 2.696137 3.633688 2.562619 45 H 4.113859 4.605417 3.796679 2.539865 3.070312 46 H 4.258940 7.389841 6.180282 2.647860 3.061405 47 H 4.432650 8.586482 6.758247 3.889027 2.512475 48 H 3.076729 7.833328 5.640852 3.742875 2.474033 36 37 38 39 40 36 H 0.000000 37 H 2.336627 0.000000 38 H 4.726909 2.457378 0.000000 39 H 6.291856 4.957347 4.303483 0.000000 40 H 4.747478 4.298107 4.956560 2.472106 0.000000 41 H 8.219261 8.790046 10.064962 7.332782 5.455393 42 H 11.095139 12.212078 13.878708 11.571477 9.507775 43 H 9.719471 11.124031 13.085624 11.529200 9.238663 44 H 5.985750 7.000160 8.945351 8.242388 6.075985 45 H 4.836378 5.447343 7.241141 6.598958 4.561371 46 H 5.816656 6.899114 8.475719 6.380743 4.040658 47 H 5.393019 7.007448 8.908434 7.556021 5.157823 48 H 6.714293 8.125840 9.936771 8.085751 5.700209 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475718 5.984682 4.538846 0.000000 45 H 4.538494 7.176816 6.087550 1.771951 0.000000 46 H 3.518079 6.435989 6.082697 4.762072 4.411336 47 H 4.911907 6.909376 6.005890 4.906846 4.853026 48 H 3.563932 5.172139 4.573746 4.424109 4.756271 46 47 48 46 H 0.000000 47 H 1.775958 0.000000 48 H 1.774637 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319100 0.0729725 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 3126.4739433688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4314872105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000093 0.000004 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3635. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3668 3569. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3635. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3673 3672. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000001362 0.000001945 0.000001827 2 9 0.000000080 0.000002001 0.000002002 3 9 -0.000002584 -0.000000167 0.000000108 4 8 -0.000001282 0.000001817 -0.000002530 5 7 0.000001985 -0.000001687 0.000001274 6 7 0.000001205 -0.000003882 -0.000002343 7 7 0.000002345 -0.000003660 -0.000002159 8 7 0.000000883 -0.000000418 0.000000812 9 7 0.000000320 -0.000003699 -0.000001399 10 6 0.000000332 0.000001428 0.000001309 11 6 0.000002325 0.000001483 -0.000000401 12 6 0.000001966 0.000002503 0.000000917 13 6 0.000001985 -0.000002000 0.000001032 14 6 -0.000000108 0.000001794 -0.000000023 15 6 -0.000001662 0.000000917 0.000000369 16 6 -0.000002547 -0.000000018 -0.000000029 17 6 0.000000730 0.000000582 0.000001618 18 6 -0.000000494 0.000001138 0.000000446 19 6 -0.000000648 -0.000001444 -0.000002399 20 6 0.000000077 -0.000000263 -0.000000731 21 6 0.000000587 -0.000000255 -0.000000205 22 6 0.000000253 -0.000001127 -0.000000305 23 6 0.000000372 -0.000002332 -0.000000985 24 6 -0.000000456 -0.000001863 -0.000001036 25 6 -0.000001602 -0.000000355 -0.000000558 26 6 -0.000000126 0.000000902 0.000000122 27 6 -0.000001674 0.000000300 0.000000430 28 6 0.000000488 -0.000000326 -0.000002479 29 6 -0.000000877 0.000000568 0.000001291 30 6 -0.000000734 0.000001391 0.000001054 31 6 0.000000347 0.000000743 -0.000000162 32 1 0.000002051 -0.000002759 -0.000000847 33 1 0.000001610 -0.000000264 0.000000361 34 1 -0.000001449 -0.000000800 0.000000524 35 1 0.000000198 0.000002024 0.000000566 36 1 -0.000000007 0.000001435 0.000001000 37 1 0.000000894 0.000000144 0.000000110 38 1 0.000001011 -0.000001172 -0.000000708 39 1 -0.000001166 -0.000002135 -0.000001498 40 1 -0.000001063 -0.000000963 -0.000000989 41 1 -0.000001014 -0.000000753 -0.000000473 42 1 -0.000000752 0.000000771 0.000000078 43 1 0.000000050 0.000001848 0.000001247 44 1 0.000001211 0.000000967 0.000001318 45 1 0.000001331 0.000000176 0.000000360 46 1 -0.000001898 0.000001064 0.000000242 47 1 -0.000001963 0.000002214 0.000000994 48 1 -0.000001891 0.000002188 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003882 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002691 RMS 0.000000498 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.41D-10 DEPred=-3.95D-10 R= 3.56D-01 Trust test= 3.56D-01 RLast= 2.68D-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 --- 0.00183 0.00294 0.00344 0.00478 0.00796 Eigenvalues --- 0.00904 0.01101 0.01328 0.01546 0.01633 Eigenvalues --- 0.01799 0.01863 0.02075 0.02101 0.02122 Eigenvalues --- 0.02156 0.02164 0.02190 0.02192 0.02204 Eigenvalues --- 0.02215 0.02219 0.02224 0.02239 0.02243 Eigenvalues --- 0.02252 0.02269 0.02277 0.02295 0.02360 Eigenvalues --- 0.02451 0.02514 0.02553 0.03007 0.04350 Eigenvalues --- 0.04569 0.04967 0.05160 0.05433 0.05549 Eigenvalues --- 0.05629 0.05929 0.06021 0.06229 0.06623 Eigenvalues --- 0.07107 0.08414 0.08495 0.09522 0.12700 Eigenvalues --- 0.15363 0.15712 0.15908 0.15987 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16007 Eigenvalues --- 0.16015 0.16063 0.16233 0.17150 0.17875 Eigenvalues --- 0.19015 0.19488 0.20597 0.22022 0.22380 Eigenvalues --- 0.22734 0.22939 0.23336 0.23430 0.24052 Eigenvalues --- 0.24128 0.24686 0.24792 0.24946 0.24976 Eigenvalues --- 0.25038 0.25252 0.25502 0.25899 0.26247 Eigenvalues --- 0.27460 0.27940 0.29275 0.30115 0.30504 Eigenvalues --- 0.31037 0.32889 0.34465 0.34496 0.34586 Eigenvalues --- 0.34619 0.34654 0.34832 0.35060 0.35401 Eigenvalues --- 0.35481 0.35504 0.35544 0.35575 0.35609 Eigenvalues --- 0.35660 0.35839 0.35908 0.36093 0.36478 Eigenvalues --- 0.39914 0.40190 0.40695 0.42171 0.42616 Eigenvalues --- 0.43148 0.43813 0.45627 0.45896 0.46656 Eigenvalues --- 0.46774 0.47007 0.47120 0.47236 0.47684 Eigenvalues --- 0.48116 0.48234 0.49576 0.51189 0.52431 Eigenvalues --- 0.53041 0.53819 0.54440 0.56448 0.59834 Eigenvalues --- 0.64305 0.67413 1.28507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.27165587D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.64729 0.36287 0.00389 -0.00994 -0.00411 Iteration 1 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65409 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73570 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 -0.00001 -0.00001 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25551 0.00000 0.00000 0.00000 0.00000 2.25551 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90062 0.00000 0.00000 0.00000 0.00000 1.90062 A17 1.86030 0.00000 0.00000 0.00000 0.00000 1.86030 A18 1.93133 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24728 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12760 0.00000 0.00000 0.00001 0.00001 3.12761 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26446 0.00000 -0.00001 0.00002 0.00001 1.26447 D6 -0.84897 0.00000 -0.00001 0.00002 0.00001 -0.84896 D7 -2.95001 0.00000 -0.00002 0.00003 0.00001 -2.95000 D8 0.00506 0.00000 0.00001 0.00001 0.00002 0.00508 D9 3.08665 0.00000 0.00002 0.00000 0.00001 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14013 0.00000 -0.00001 0.00000 -0.00001 -3.14014 D12 -3.08131 0.00000 -0.00001 0.00001 0.00000 -3.08131 D13 0.06782 0.00000 -0.00002 0.00002 0.00000 0.06782 D14 -1.58253 0.00000 0.00000 -0.00002 -0.00001 -1.58254 D15 2.55904 0.00000 0.00001 -0.00002 -0.00002 2.55903 D16 0.51534 0.00000 0.00000 -0.00002 -0.00002 0.51533 D17 1.48606 0.00000 0.00001 -0.00003 -0.00002 1.48605 D18 -0.65555 0.00000 0.00002 -0.00003 -0.00002 -0.65557 D19 -2.69925 0.00000 0.00001 -0.00003 -0.00002 -2.69927 D20 -0.00259 0.00000 -0.00002 -0.00001 -0.00003 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00088 0.00000 0.00002 0.00001 0.00003 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00413 0.00000 -0.00001 -0.00001 -0.00002 0.00411 D25 3.13783 0.00000 0.00000 -0.00001 -0.00001 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13582 0.00000 0.00000 -0.00001 -0.00001 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95275 0.00000 0.00000 0.00000 0.00000 0.95276 D31 3.07488 0.00000 0.00001 0.00000 0.00001 3.07488 D32 -1.09199 0.00000 0.00000 0.00000 0.00000 -1.09199 D33 3.07683 0.00000 0.00000 0.00000 0.00000 3.07683 D34 -1.08423 0.00000 0.00000 0.00001 0.00001 -1.08422 D35 1.03209 0.00000 0.00000 0.00001 0.00001 1.03209 D36 -1.11121 0.00000 0.00001 0.00000 0.00000 -1.11120 D37 1.01092 0.00000 0.00001 0.00000 0.00001 1.01093 D38 3.12724 0.00000 0.00000 0.00000 0.00001 3.12724 D39 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08947 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 -0.00001 3.12830 D43 -1.02309 0.00000 0.00000 -0.00001 -0.00001 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 -0.00001 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 -0.00001 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02880 0.00000 0.00000 0.00000 0.00000 -0.02880 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13105 0.00000 0.00000 0.00001 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 0.00001 -0.00001 -0.00001 1.00706 D55 3.10353 0.00000 0.00001 -0.00001 0.00000 3.10352 D56 -1.08915 0.00000 0.00000 -0.00001 0.00000 -1.08916 D57 -1.13152 0.00000 0.00000 -0.00001 -0.00001 -1.13153 D58 0.96494 0.00000 0.00000 -0.00001 -0.00001 0.96493 D59 3.05545 0.00000 0.00000 -0.00001 -0.00001 3.05544 D60 3.08504 0.00000 0.00000 -0.00001 -0.00001 3.08503 D61 -1.10168 0.00000 0.00000 -0.00001 -0.00001 -1.10169 D62 0.98882 0.00000 0.00000 -0.00001 -0.00001 0.98881 D63 2.36968 0.00000 0.00000 -0.00001 0.00000 2.36968 D64 -0.78752 0.00000 0.00001 0.00000 0.00001 -0.78751 D65 -1.76456 0.00000 0.00001 -0.00001 0.00000 -1.76456 D66 1.36142 0.00000 0.00001 0.00000 0.00001 1.36143 D67 0.30965 0.00000 0.00001 -0.00001 0.00000 0.30965 D68 -2.84755 0.00000 0.00001 0.00000 0.00001 -2.84754 D69 -0.01465 0.00000 0.00000 0.00000 -0.00001 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 -0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 -0.00001 0.00000 -0.02644 D73 2.83193 0.00000 -0.00003 0.00004 0.00001 2.83194 D74 -0.30745 0.00000 -0.00003 0.00004 0.00001 -0.30744 D75 -0.32086 0.00000 -0.00003 0.00004 0.00001 -0.32085 D76 2.82295 0.00000 -0.00003 0.00004 0.00001 2.82296 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02754 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00001 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 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 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.729736D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927713 6.677282 2 9 0 -2.006948 10.812350 2.835643 3 9 0 2.412139 9.469360 -0.000025 4 8 0 1.072990 8.393420 4.471299 5 7 0 1.117223 11.169778 5.084389 6 7 0 2.151868 10.906625 5.914532 7 7 0 2.699460 12.551078 4.462222 8 7 0 -0.511395 7.358180 6.486245 9 7 0 3.789797 4.281802 11.978548 10 6 0 3.071508 11.759491 5.502918 11 6 0 1.463859 12.145483 4.227277 12 6 0 -0.104877 10.396153 5.145345 13 6 0 -0.064469 9.169027 4.193477 14 6 0 -1.365198 8.319472 4.372195 15 6 0 -1.373787 7.104274 3.433562 16 6 0 -1.499395 7.859326 5.800390 17 6 0 -2.209269 7.235657 8.040561 18 6 0 -0.890956 7.007085 7.765345 19 6 0 2.997841 4.744162 11.268404 20 6 0 0.109671 6.428935 8.681400 21 6 0 -0.108386 6.398438 10.064231 22 6 0 0.832834 5.843579 10.916362 23 6 0 2.017497 5.316101 10.389605 24 6 0 2.251246 5.348820 9.010512 25 6 0 1.300564 5.902509 8.167328 26 6 0 0.062510 9.652371 2.751398 27 6 0 1.188043 9.325419 1.997198 28 6 0 1.313344 9.799622 0.701627 29 6 0 0.353048 10.600210 0.105833 30 6 0 -0.775499 10.932545 0.846867 31 6 0 -0.899193 10.457735 2.141306 32 1 0 4.042646 11.816840 5.973887 33 1 0 0.794259 12.524915 3.468925 34 1 0 0.904593 7.946442 5.320452 35 1 0 -2.219786 8.957078 4.135881 36 1 0 -2.757786 7.022041 8.945780 37 1 0 -1.011542 6.825588 10.485858 38 1 0 0.658260 5.825443 11.985919 39 1 0 3.169940 4.940288 8.605397 40 1 0 1.475363 5.924152 7.098170 41 1 0 1.961336 8.705384 2.430220 42 1 0 0.485564 10.953729 -0.909402 43 1 0 -1.558812 11.555821 0.432532 44 1 0 -0.946239 11.045147 4.900766 45 1 0 -0.210224 10.061462 6.177657 46 1 0 -0.494635 6.482325 3.614689 47 1 0 -2.270413 6.502945 3.599962 48 1 0 -1.365055 7.426685 2.389989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904226 0.000000 3 F 8.727977 5.419683 0.000000 4 O 4.649165 4.244127 4.789959 0.000000 5 N 5.471876 3.865883 5.515387 2.843589 0.000000 6 N 5.993695 5.175345 6.092246 3.092426 1.352360 7 N 7.660613 5.274392 5.430579 4.464483 2.190561 8 N 2.553183 5.243555 7.421309 2.764418 4.375600 9 N 9.348856 12.642904 13.126115 8.980268 10.105260 10 C 7.269026 5.813961 5.996820 4.048302 2.083785 11 C 6.607181 3.969936 5.092244 3.780252 1.344173 12 C 4.096428 3.020896 5.802512 2.419225 1.447667 13 C 4.035576 2.883999 4.879472 1.404480 2.488598 14 C 2.848916 2.997879 5.891250 2.441322 3.846281 15 C 3.717702 3.808967 5.631730 2.953898 5.045660 16 C 1.733258 4.215174 7.178936 2.944300 4.280004 17 C 1.718009 6.318611 9.539280 4.985306 5.939849 18 C 2.539610 6.326725 8.790575 4.077959 5.343062 19 C 8.191606 11.531794 12.233072 7.951275 9.114127 20 C 3.986075 7.607055 9.482230 4.744696 6.035664 21 C 4.704311 8.679842 10.820022 6.054461 7.004757 22 C 6.078625 9.902074 11.610685 6.935287 7.903239 23 C 6.760619 10.171886 11.195969 6.737086 7.951185 24 C 6.292515 9.279622 9.909315 5.591272 7.112242 25 C 4.975494 7.966997 8.981296 4.462853 6.105919 26 C 5.265222 2.373880 3.622786 2.358832 2.976204 27 C 6.429391 3.622419 2.346920 2.646324 3.596863 28 C 7.599754 4.074798 1.344894 4.030583 4.596128 29 C 7.843569 3.614754 2.351571 4.944243 5.068964 30 C 6.923845 2.342251 3.608209 4.795892 4.647071 31 C 5.599974 1.354613 4.065354 3.685074 3.637949 32 H 8.069636 6.888770 6.622450 4.774561 3.125379 33 H 6.765384 3.343753 4.897710 4.260481 2.133173 34 H 4.126962 4.781713 5.735804 0.974273 3.238955 35 H 2.848863 2.275512 6.230801 3.357468 4.114770 36 H 2.453896 7.229383 10.618141 6.047851 6.865111 37 H 4.432350 8.683945 11.343054 6.555783 7.251172 38 H 6.777327 10.756399 12.649785 7.952108 8.740919 39 H 7.114982 9.724780 9.753976 5.780319 7.444306 40 H 4.914958 7.361394 7.989395 3.627622 5.630290 41 H 6.571665 4.511203 2.587079 2.247772 3.718921 42 H 8.877741 4.500885 2.596537 5.987670 6.030854 43 H 7.363198 2.555096 4.506537 5.765310 5.380517 44 H 4.130767 2.333245 6.146508 3.360563 2.075361 45 H 3.542008 3.867960 6.737294 2.709366 2.045901 46 H 4.208321 4.652217 5.517053 2.616010 5.170136 47 H 3.467255 4.384584 6.609525 3.938460 5.954740 48 H 4.613220 3.474674 4.914456 3.348207 5.237579 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473398 6.432142 0.000000 9 N 9.129259 11.227863 7.624286 0.000000 10 C 1.320055 1.359440 5.759832 9.917941 0.000000 11 C 2.203396 1.321520 5.650030 11.284045 2.088249 12 C 2.438264 3.602036 3.345527 9.962251 3.475050 13 C 3.300519 4.376048 2.955621 9.967330 4.273112 14 C 4.630542 5.868223 2.474322 10.036600 5.726834 15 C 5.748333 6.878747 3.182304 10.375246 6.761208 16 C 4.757182 6.436894 1.302953 8.885036 6.016056 17 C 6.084038 8.071792 2.305144 7.760270 7.402115 18 C 5.281165 7.384955 1.379649 6.862047 6.588252 19 C 8.207044 10.361519 6.482042 1.159860 9.080810 20 C 5.645869 7.873316 2.463316 5.387456 6.876777 21 C 6.530889 8.781884 3.726326 4.831210 7.723872 22 C 7.238273 9.493722 4.871027 3.508706 8.325567 23 C 7.162283 9.377837 5.079528 2.595296 8.155240 24 C 6.362717 8.529968 4.247544 3.509260 7.353418 25 C 5.553466 7.738746 2.868486 4.832015 6.673797 26 C 3.992992 4.275853 4.420607 11.308226 4.589649 27 C 4.332975 4.331927 5.187452 11.481922 4.664999 28 C 5.394715 4.861471 6.538510 12.796409 5.475821 29 C 6.088566 5.318803 7.208861 13.881458 6.153250 30 C 5.852468 5.269324 6.681947 13.747313 6.096073 31 C 4.873162 4.766449 5.351273 12.525977 5.362971 32 H 2.099299 2.151368 6.393860 9.638292 1.080838 33 H 3.231556 2.148747 6.124059 12.220304 3.147834 34 H 3.266697 5.016052 1.926175 8.129220 4.389551 35 H 5.106436 6.101009 3.316517 10.930723 6.141669 36 H 6.955800 8.969619 3.347921 7.718642 8.263014 37 H 6.896307 9.101481 4.065798 5.634876 8.114456 38 H 8.056737 10.295954 5.827846 3.491333 9.114055 39 H 6.623776 8.678212 4.887662 3.492273 7.492436 40 H 5.165627 7.236213 2.525490 5.645529 6.256492 41 H 4.125796 4.411714 4.937681 10.680913 4.472306 42 H 7.024590 6.025546 8.283568 14.883944 6.960905 43 H 6.651535 5.946580 7.440747 14.657061 6.869508 44 H 3.262694 3.968787 4.036900 10.875103 4.124944 45 H 2.522501 4.196089 2.737457 9.113450 3.756106 46 H 5.645147 6.910160 3.002204 9.651569 6.643136 47 H 6.656291 7.875471 3.486574 10.576404 7.732311 48 H 6.074630 6.861037 4.184822 11.331515 6.938776 11 12 13 14 15 11 C 0.000000 12 C 2.522685 0.000000 13 C 3.346075 1.553552 0.000000 14 C 4.760560 2.549269 1.563835 0.000000 15 C 5.839179 3.921327 2.560272 1.535517 0.000000 16 C 5.443042 2.968039 2.521210 1.506481 2.487521 17 C 7.220762 4.774880 4.810213 3.917144 4.683987 18 C 6.668299 4.355239 4.256209 3.668887 4.359692 19 C 10.330060 8.891778 8.888857 8.909357 9.277177 20 C 7.372379 5.318697 5.261168 4.931391 5.495138 21 C 8.340895 6.338547 6.491830 6.137526 6.787136 22 C 9.211735 7.410120 7.553870 7.333997 7.902584 23 C 9.215273 7.603530 7.587597 7.528086 7.942601 24 C 8.348290 6.779853 6.569653 6.589189 6.879306 25 C 7.384131 5.594684 5.322119 5.229821 5.568207 26 C 3.218323 2.512412 1.526216 2.538101 3.003514 27 C 3.605841 3.567764 2.533157 3.629267 3.682336 28 C 4.237443 4.702534 3.806446 4.778965 4.684981 29 C 4.539612 5.064387 4.351027 5.133808 5.126140 30 C 4.232389 4.383419 3.849072 4.427622 4.658820 31 C 3.575441 3.107890 2.562994 3.125092 3.625034 32 H 3.131899 4.461702 5.200881 6.636398 7.615726 33 H 1.080477 2.854900 3.538979 4.812993 5.838238 34 H 4.374901 2.655330 1.924544 2.488030 3.075812 35 H 4.872733 2.750053 2.166479 1.092111 2.154495 36 H 8.144705 5.732875 5.869232 4.953817 5.683904 37 H 8.578971 6.487839 6.781056 6.303462 7.067091 38 H 10.039343 8.262398 8.510232 8.263374 8.882985 39 H 8.601947 7.243125 6.914382 7.064443 7.216382 40 H 6.851797 5.129277 4.619258 4.608393 4.789541 41 H 3.912950 3.807865 2.725421 3.871178 3.833183 42 H 5.363097 6.108966 5.433882 6.185459 6.093999 43 H 4.887159 5.066494 4.698356 5.102195 5.371842 44 H 2.733661 1.090367 2.190343 2.807885 4.226815 45 H 3.309030 1.090314 2.180518 2.761918 4.198679 46 H 6.023481 4.220529 2.781799 2.169517 1.092033 47 H 6.795333 4.715382 3.510904 2.171527 1.092348 48 H 5.800468 4.242378 2.824862 2.173984 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613661 5.702191 0.000000 20 C 3.596572 2.537510 1.474677 4.227596 0.000000 21 C 4.716931 3.034779 2.503547 3.719584 1.400250 22 C 5.972914 4.411632 3.775461 2.453550 2.420880 23 C 6.316440 5.202716 4.266763 1.435436 2.792161 24 C 5.538486 4.939347 3.764800 2.453792 2.421013 25 C 4.155875 3.756631 2.486853 3.720107 1.399864 26 C 3.866641 6.243135 5.748591 10.258951 6.749644 27 C 4.882214 7.240930 6.555030 10.498502 7.364174 28 C 6.137885 8.534792 7.909065 11.834356 8.745693 29 C 6.585740 8.991418 8.551387 12.879877 9.539347 30 C 5.874189 8.214129 7.955369 12.694196 9.079975 31 C 4.527788 6.848306 6.598247 11.451450 7.747378 32 H 6.812212 8.021522 7.119234 8.896421 7.199197 33 H 5.697745 7.609027 7.193443 11.235113 8.049816 34 H 2.452975 4.195277 3.175514 7.072087 3.772360 35 H 2.120050 4.267309 4.329119 9.790055 5.699090 36 H 3.489709 1.079779 2.208779 6.611396 2.940065 37 H 4.822886 2.753577 2.729226 4.584743 2.161139 38 H 6.859513 5.077132 4.648612 2.675375 3.403673 39 H 6.179930 5.875683 4.633381 2.675760 3.403982 40 H 3.778666 4.023016 2.686510 4.593600 2.150939 41 H 4.904132 7.143526 6.283577 9.740591 6.905660 42 H 7.650928 10.059226 9.629228 13.898533 10.611246 43 H 6.517784 8.773199 8.654893 13.585945 9.854574 44 H 3.356301 5.095662 4.951243 9.788002 6.059501 45 H 2.579476 3.930874 3.509041 8.030010 4.423383 46 H 2.771816 4.805811 4.202426 8.590573 5.102901 47 H 2.697430 4.501059 4.416727 9.468518 5.611711 48 H 3.440358 5.716481 5.412512 10.249734 6.538515 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789164 2.407568 1.386120 0.000000 26 C 8.005924 9.042507 8.998190 7.904911 6.702726 27 C 8.678996 9.581277 9.337832 8.132054 7.056874 28 C 10.062193 10.964578 10.698351 9.472427 8.421659 29 C 10.818388 11.820460 11.681104 10.510641 9.378373 30 C 10.293832 11.396449 11.419681 10.343320 9.121428 31 C 8.937338 10.064391 10.147804 9.122076 7.867779 32 H 7.957453 8.391114 8.115380 7.366511 6.878191 33 H 9.046908 10.005302 10.067727 9.183046 8.135576 34 H 5.091747 5.978411 5.818381 4.709316 3.526919 35 H 6.793378 8.061469 8.385723 7.534698 6.162452 36 H 2.942641 4.261985 5.272399 5.281501 4.281301 37 H 1.084397 2.133401 3.385690 3.873406 3.401984 38 H 2.146847 1.083862 2.157585 3.408492 3.873000 39 H 3.873218 3.408601 2.157025 1.083982 2.147636 40 H 3.395692 3.872715 3.390749 2.142440 1.083568 41 H 8.239167 9.026519 8.651139 7.392618 6.419278 42 H 11.896389 12.887317 12.719954 11.529845 10.419504 43 H 11.021432 12.176222 12.282809 11.252784 9.998151 44 H 6.996804 8.149160 8.469537 7.717646 6.493479 45 H 5.341683 6.429140 6.724708 6.024358 4.851614 46 H 6.461642 7.448798 7.319178 6.159512 4.928026 47 H 6.817042 7.974623 8.117514 7.145030 5.828656 48 H 7.844138 8.946283 8.938125 7.824735 6.542651 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405790 1.385307 0.000000 29 C 2.825213 2.428904 1.384948 0.000000 30 C 2.443019 2.785968 2.380730 1.390394 0.000000 31 C 1.394882 2.378962 2.720498 2.394067 1.384311 32 H 5.559752 5.492721 6.270166 7.037570 7.091039 33 H 3.049887 3.543701 3.918495 3.899942 3.446008 34 H 3.196770 3.609146 4.993485 5.876984 5.634934 35 H 2.758460 4.040165 4.998699 5.055754 4.099518 36 H 7.296785 8.316123 9.604952 10.031213 9.209446 37 H 8.304587 9.118370 10.487190 11.129008 10.480122 38 H 10.013824 10.597407 11.981589 12.807342 12.337610 39 H 8.131983 8.174691 9.462011 10.593026 10.567328 40 H 5.898322 6.137677 7.480728 8.486336 8.320407 41 H 2.146037 1.081634 2.145993 3.402901 3.867495 42 H 3.908192 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752668 3.992910 4.928470 4.987735 4.059055 45 H 3.461357 4.469132 5.690055 6.121648 5.430989 46 H 3.332398 3.678432 4.770658 5.476095 5.248255 47 H 4.010172 4.743008 5.666722 5.989914 5.425464 48 H 2.668751 3.205898 3.956667 4.270890 3.875546 31 32 33 34 35 31 C 0.000000 32 H 6.399813 0.000000 33 H 2.983887 4.162718 0.000000 34 H 4.434772 5.025369 4.939913 0.000000 35 H 2.823875 7.125627 4.717919 3.490894 0.000000 36 H 7.845968 8.835616 8.537832 5.235507 5.212383 37 H 9.101465 8.415182 9.218492 5.622216 6.806270 38 H 10.990914 9.137583 10.837001 6.999126 8.928235 39 H 9.422555 7.414407 9.463285 4.995961 8.072194 40 H 7.124774 6.525237 7.563425 2.752402 5.623871 41 H 3.367021 5.154666 4.126717 3.169564 4.522655 42 H 3.386795 7.795990 4.661938 6.930400 6.063037 43 H 2.135603 7.883595 3.961788 6.556504 4.572215 44 H 2.821681 5.161014 2.696148 3.633688 2.562617 45 H 4.113860 4.605407 3.796685 2.539868 3.070319 46 H 4.258922 7.389843 6.180241 2.647849 3.061403 47 H 4.432639 8.586484 6.758218 3.889015 2.512477 48 H 3.076708 7.833327 5.640805 3.742868 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336622 0.000000 38 H 4.726908 2.457379 0.000000 39 H 6.291859 4.957347 4.303482 0.000000 40 H 4.747481 4.298106 4.956560 2.472107 0.000000 41 H 8.219262 8.790048 10.064961 7.332768 5.455381 42 H 11.095138 12.212077 13.878704 11.571463 9.507763 43 H 9.719469 11.124027 13.085617 11.529185 9.238650 44 H 5.985751 7.000157 8.945340 8.242361 6.075963 45 H 4.836389 5.447347 7.241134 6.598928 4.561347 46 H 5.816672 6.899129 8.475738 6.380764 4.040679 47 H 5.393029 7.007455 8.908446 7.556039 5.157839 48 H 6.714300 8.125847 9.936782 8.085768 5.700224 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475721 5.984686 4.538849 0.000000 45 H 4.538491 7.176815 6.087550 1.771949 0.000000 46 H 3.518060 6.435965 6.082677 4.762067 4.411340 47 H 4.911897 6.909360 6.005876 4.906845 4.853034 48 H 3.563925 5.172118 4.573723 4.424101 4.756271 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319101 0.0729727 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 3126.4753330174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4328767689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3671. 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 7.44D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3670 3580. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000897 0.000001774 0.000001357 2 9 0.000000133 0.000002046 0.000001579 3 9 -0.000002272 -0.000000320 -0.000000198 4 8 -0.000001131 0.000000858 -0.000000770 5 7 0.000001855 -0.000001479 0.000000369 6 7 0.000000583 -0.000000807 -0.000000581 7 7 0.000001700 -0.000000998 0.000000358 8 7 0.000000660 -0.000000088 0.000000351 9 7 0.000000006 -0.000003311 -0.000001825 10 6 0.000002828 -0.000001964 -0.000001233 11 6 0.000002369 -0.000000091 -0.000000398 12 6 0.000001199 0.000001209 0.000000577 13 6 0.000001082 -0.000000895 0.000000318 14 6 -0.000000580 0.000000997 0.000000555 15 6 -0.000001492 0.000000963 0.000000399 16 6 -0.000001861 0.000001473 0.000000303 17 6 0.000000428 0.000001202 0.000001110 18 6 -0.000000351 0.000000620 0.000000340 19 6 -0.000000160 -0.000002146 -0.000001735 20 6 0.000000203 -0.000000418 -0.000000391 21 6 0.000000612 -0.000000326 -0.000000105 22 6 0.000000347 -0.000001025 -0.000000543 23 6 0.000000024 -0.000001963 -0.000001230 24 6 -0.000000434 -0.000001870 -0.000001046 25 6 -0.000001161 -0.000000671 -0.000000591 26 6 -0.000000507 0.000000676 0.000000104 27 6 -0.000001249 0.000000157 0.000000109 28 6 -0.000000139 -0.000000089 -0.000001377 29 6 -0.000000802 0.000000625 0.000000872 30 6 -0.000000569 0.000001429 0.000000760 31 6 0.000000227 0.000000969 0.000000314 32 1 0.000002212 -0.000002503 -0.000000954 33 1 0.000001629 -0.000000238 0.000000360 34 1 -0.000000545 -0.000000703 0.000000201 35 1 -0.000000065 0.000001845 0.000000978 36 1 0.000000199 0.000001491 0.000000913 37 1 0.000000879 0.000000163 0.000000199 38 1 0.000000936 -0.000001161 -0.000000607 39 1 -0.000001114 -0.000002203 -0.000001579 40 1 -0.000001013 -0.000000960 -0.000000938 41 1 -0.000001081 -0.000000643 -0.000000631 42 1 -0.000000933 0.000000792 0.000000185 43 1 0.000000008 0.000001874 0.000001120 44 1 0.000001195 0.000000975 0.000001038 45 1 0.000001397 0.000000048 0.000000361 46 1 -0.000002150 0.000000934 0.000000070 47 1 -0.000002056 0.000001987 0.000000858 48 1 -0.000001945 0.000001771 0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 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 0.000001075 RMS 0.000000189 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= -2.78D-10 DEPred=-1.73D-10 R= 1.61D+00 Trust test= 1.61D+00 RLast= 8.56D-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 --- 0.00185 0.00291 0.00338 0.00616 0.00832 Eigenvalues --- 0.00908 0.01086 0.01330 0.01515 0.01634 Eigenvalues --- 0.01799 0.01866 0.02042 0.02102 0.02112 Eigenvalues --- 0.02156 0.02163 0.02190 0.02193 0.02204 Eigenvalues --- 0.02215 0.02218 0.02224 0.02240 0.02243 Eigenvalues --- 0.02253 0.02269 0.02277 0.02297 0.02370 Eigenvalues --- 0.02427 0.02499 0.02566 0.03055 0.04347 Eigenvalues --- 0.04714 0.04977 0.05213 0.05433 0.05555 Eigenvalues --- 0.05631 0.05935 0.06065 0.06615 0.07080 Eigenvalues --- 0.07268 0.08412 0.08514 0.09511 0.12716 Eigenvalues --- 0.15424 0.15662 0.15837 0.15950 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16021 0.16035 0.16206 0.17113 0.17977 Eigenvalues --- 0.19094 0.19716 0.20565 0.22011 0.22189 Eigenvalues --- 0.22703 0.22944 0.23300 0.23381 0.23933 Eigenvalues --- 0.24127 0.24641 0.24697 0.24888 0.24982 Eigenvalues --- 0.25025 0.25102 0.25512 0.25907 0.26367 Eigenvalues --- 0.27229 0.27997 0.29239 0.30074 0.30387 Eigenvalues --- 0.31457 0.32891 0.34418 0.34553 0.34596 Eigenvalues --- 0.34651 0.34730 0.34853 0.35059 0.35389 Eigenvalues --- 0.35455 0.35504 0.35558 0.35578 0.35612 Eigenvalues --- 0.35616 0.35838 0.35907 0.36085 0.36476 Eigenvalues --- 0.39560 0.40183 0.40861 0.42109 0.42596 Eigenvalues --- 0.43096 0.43909 0.45266 0.45851 0.46707 Eigenvalues --- 0.46775 0.47000 0.47115 0.47252 0.47632 Eigenvalues --- 0.47861 0.48236 0.49774 0.50814 0.52351 Eigenvalues --- 0.53033 0.53693 0.54057 0.56165 0.59744 Eigenvalues --- 0.64172 0.67245 1.28328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.95253021D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.93716 0.02038 -0.04012 0.06704 0.01554 Iteration 1 RMS(Cart)= 0.00001921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25551 0.00000 0.00000 0.00000 0.00000 2.25551 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90062 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86030 0.00000 0.00000 0.00000 0.00000 1.86030 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00001 0.00001 3.12763 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26447 0.00000 0.00000 0.00001 0.00001 1.26448 D6 -0.84896 0.00000 0.00000 0.00001 0.00001 -0.84895 D7 -2.95000 0.00000 0.00000 0.00001 0.00001 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00001 0.00000 0.00001 3.08668 D10 -0.00608 0.00000 0.00000 -0.00001 0.00000 -0.00609 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08131 0.00000 -0.00001 -0.00001 -0.00001 -3.08132 D13 0.06782 0.00000 -0.00001 0.00000 -0.00001 0.06781 D14 -1.58254 0.00000 0.00000 0.00000 0.00000 -1.58254 D15 2.55903 0.00000 0.00000 0.00000 0.00000 2.55903 D16 0.51533 0.00000 0.00000 0.00000 0.00000 0.51533 D17 1.48605 0.00000 0.00001 0.00000 0.00001 1.48606 D18 -0.65557 0.00000 0.00001 0.00000 0.00001 -0.65556 D19 -2.69927 0.00000 0.00001 0.00000 0.00001 -2.69926 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00411 0.00000 0.00000 0.00000 0.00001 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 -0.00001 -0.00001 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95276 0.00000 0.00000 0.00000 0.00000 0.95276 D31 3.07488 0.00000 0.00000 0.00000 0.00000 3.07489 D32 -1.09199 0.00000 0.00000 0.00000 0.00000 -1.09199 D33 3.07683 0.00000 0.00000 0.00001 0.00001 3.07684 D34 -1.08422 0.00000 0.00000 0.00001 0.00001 -1.08422 D35 1.03209 0.00000 0.00000 0.00001 0.00000 1.03209 D36 -1.11120 0.00000 0.00000 0.00001 0.00000 -1.11120 D37 1.01093 0.00000 0.00000 0.00001 0.00000 1.01093 D38 3.12724 0.00000 0.00000 0.00000 0.00000 3.12724 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08947 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13059 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00001 0.00001 -1.02309 D44 1.04003 0.00000 0.00000 0.00000 0.00001 1.04003 D45 1.02373 0.00000 0.00000 0.00001 0.00001 1.02373 D46 -3.12767 0.00000 0.00000 0.00001 0.00001 -3.12766 D47 -1.06454 0.00000 0.00000 0.00001 0.00001 -1.06453 D48 -0.02880 0.00000 0.00000 0.00000 0.00000 -0.02880 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13105 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00706 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08503 0.00000 0.00000 0.00000 -0.00001 3.08502 D61 -1.10169 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36968 0.00000 0.00000 -0.00004 -0.00003 2.36965 D64 -0.78751 0.00000 0.00001 -0.00003 -0.00002 -0.78753 D65 -1.76456 0.00000 0.00000 -0.00004 -0.00003 -1.76460 D66 1.36143 0.00000 0.00001 -0.00002 -0.00002 1.36142 D67 0.30965 0.00000 0.00000 -0.00004 -0.00003 0.30962 D68 -2.84754 0.00000 0.00001 -0.00002 -0.00002 -2.84755 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83194 0.00000 -0.00001 0.00002 0.00000 2.83194 D74 -0.30744 0.00000 -0.00001 0.00002 0.00000 -0.30743 D75 -0.32085 0.00000 -0.00001 0.00002 0.00000 -0.32084 D76 2.82296 0.00000 -0.00001 0.00002 0.00000 2.82297 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02754 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02213 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.292869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992890 7.927749 6.677292 2 9 0 -2.006950 10.812338 2.835643 3 9 0 2.412144 9.469375 -0.000027 4 8 0 1.072997 8.393423 4.471301 5 7 0 1.117216 11.169778 5.084387 6 7 0 2.151861 10.906629 5.914528 7 7 0 2.699439 12.551102 4.462237 8 7 0 -0.511395 7.358166 6.486240 9 7 0 3.789784 4.281771 11.978541 10 6 0 3.071494 11.759508 5.502924 11 6 0 1.463845 12.145495 4.227283 12 6 0 -0.104880 10.396149 5.145342 13 6 0 -0.064464 9.169022 4.193474 14 6 0 -1.365191 8.319461 4.372190 15 6 0 -1.373770 7.104260 3.433562 16 6 0 -1.499392 7.859324 5.800388 17 6 0 -2.209258 7.235696 8.040573 18 6 0 -0.890952 7.007095 7.765347 19 6 0 2.997832 4.744140 11.268399 20 6 0 0.109672 6.428938 8.681401 21 6 0 -0.108376 6.398456 10.064233 22 6 0 0.832841 5.843589 10.916362 23 6 0 2.017492 5.316087 10.389601 24 6 0 2.251231 5.348791 9.010507 25 6 0 1.300552 5.902488 8.167324 26 6 0 0.062513 9.652368 2.751395 27 6 0 1.188048 9.325424 1.997196 28 6 0 1.313347 9.799629 0.701624 29 6 0 0.353045 10.600211 0.105831 30 6 0 -0.775504 10.932538 0.846865 31 6 0 -0.899195 10.457727 2.141304 32 1 0 4.042630 11.816861 5.973897 33 1 0 0.794241 12.524925 3.468933 34 1 0 0.904597 7.946438 5.320450 35 1 0 -2.219779 8.957063 4.135868 36 1 0 -2.757774 7.022100 8.945797 37 1 0 -1.011522 6.825625 10.485863 38 1 0 0.658275 5.825466 11.985920 39 1 0 3.169916 4.940240 8.605389 40 1 0 1.475344 5.924118 7.098165 41 1 0 1.961344 8.705393 2.430218 42 1 0 0.485561 10.953731 -0.909403 43 1 0 -1.558820 11.555810 0.432530 44 1 0 -0.946247 11.045137 4.900766 45 1 0 -0.210223 10.061456 6.177654 46 1 0 -0.494614 6.482318 3.614694 47 1 0 -2.270393 6.502927 3.599962 48 1 0 -1.365037 7.426670 2.389989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904202 0.000000 3 F 8.727977 5.419683 0.000000 4 O 4.649160 4.244126 4.789965 0.000000 5 N 5.471843 3.865880 5.515385 2.843586 0.000000 6 N 5.993663 5.175340 6.092242 3.092420 1.352359 7 N 7.660579 5.274392 5.430596 4.464493 2.190561 8 N 2.553183 5.243553 7.421316 2.764423 4.375608 9 N 9.348854 12.642904 13.126127 8.980271 10.105277 10 C 7.268993 5.813959 5.996825 4.048304 2.083784 11 C 6.607148 3.969935 5.092253 3.780258 1.344173 12 C 4.096397 3.020893 5.802512 2.419223 1.447666 13 C 4.035565 2.883999 4.879472 1.404479 2.488598 14 C 2.848918 2.997878 5.891251 2.441322 3.846280 15 C 3.717723 3.808972 5.631736 2.953898 5.045659 16 C 1.733257 4.215166 7.178940 2.944303 4.280000 17 C 1.718009 6.318592 9.539283 4.985302 5.939821 18 C 2.539608 6.326714 8.790580 4.077958 5.343053 19 C 8.191604 11.531793 12.233082 7.951276 9.114140 20 C 3.986073 7.607048 9.482237 4.744696 6.035663 21 C 4.704310 8.679831 10.820023 6.054455 7.004746 22 C 6.078623 9.902066 11.610688 6.935282 7.903233 23 C 6.760617 10.171883 11.195978 6.737087 7.951195 24 C 6.292513 9.279623 9.909330 5.591279 7.112264 25 C 4.975492 7.966996 8.981311 4.462861 6.105937 26 C 5.265213 2.373880 3.622785 2.358834 2.976203 27 C 6.429388 3.622419 2.346920 2.646329 3.596861 28 C 7.599751 4.074799 1.344893 4.030589 4.596127 29 C 7.843560 3.614754 2.351570 4.944246 5.068962 30 C 6.923831 2.342252 3.608209 4.795894 4.647070 31 C 5.599958 1.354614 4.065354 3.685076 3.637948 32 H 8.069603 6.888768 6.622457 4.774562 3.125379 33 H 6.765350 3.343753 4.897722 4.260488 2.133173 34 H 4.126957 4.781711 5.735810 0.974274 3.238959 35 H 2.848863 2.275506 6.230795 3.357467 4.114770 36 H 2.453894 7.229359 10.618144 6.047847 6.865076 37 H 4.432348 8.683929 11.343050 6.555773 7.251147 38 H 6.777325 10.756389 12.649785 7.952100 8.740908 39 H 7.114980 9.724785 9.753997 5.780330 7.444339 40 H 4.914955 7.361397 7.989416 3.627639 5.630321 41 H 6.571666 4.511202 2.587079 2.247778 3.718919 42 H 8.877732 4.500886 2.596536 5.987674 6.030852 43 H 7.363181 2.555098 4.506536 5.765313 5.380517 44 H 4.130727 2.333243 6.146510 3.360562 2.075362 45 H 3.541973 3.867957 6.737292 2.709359 2.045900 46 H 4.208344 4.652221 5.517061 2.616009 5.170133 47 H 3.467287 4.384588 6.609530 3.938460 5.954739 48 H 4.613236 3.474681 4.914459 3.348205 5.237577 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473407 6.432155 0.000000 9 N 9.129281 11.227890 7.624285 0.000000 10 C 1.320055 1.359440 5.759844 9.917969 0.000000 11 C 2.203396 1.321520 5.650042 11.284066 2.088249 12 C 2.438262 3.602036 3.345534 9.962261 3.475049 13 C 3.300516 4.376055 2.955625 9.967332 4.273114 14 C 4.630540 5.868229 2.474320 10.036597 5.726836 15 C 5.748329 6.878757 3.182295 10.375230 6.761210 16 C 4.757179 6.436895 1.302954 8.885035 6.016055 17 C 6.084010 8.071762 2.305144 7.760269 7.402086 18 C 5.281156 7.384949 1.379649 6.862047 6.588245 19 C 8.207062 10.361541 6.482041 1.159860 9.080832 20 C 5.645869 7.873318 2.463316 5.387456 6.876779 21 C 6.530876 8.781870 3.726326 4.831209 7.723859 22 C 7.238268 9.493717 4.871027 3.508705 8.325562 23 C 7.162297 9.377854 5.079526 2.595296 8.155257 24 C 6.362745 8.530002 4.247542 3.509260 7.353452 25 C 5.553490 7.738775 2.868483 4.832016 6.673826 26 C 3.992989 4.275864 4.420610 11.308231 4.589653 27 C 4.332971 4.331943 5.187458 11.481930 4.665004 28 C 5.394712 4.861488 6.538516 12.796419 5.475827 29 C 6.088562 5.318816 7.208864 13.881466 6.153254 30 C 5.852466 5.269335 6.681949 13.747319 6.096077 31 C 4.873159 4.766458 5.351274 12.525981 5.362974 32 H 2.099298 2.151369 6.393872 9.638323 1.080838 33 H 3.231555 2.148748 6.124069 12.220323 3.147834 34 H 3.266700 5.016067 1.926178 8.129222 4.389561 35 H 5.106435 6.101011 3.316518 10.930724 6.141670 36 H 6.955765 8.969579 3.347922 7.718643 8.262976 37 H 6.896281 9.101450 4.065798 5.634876 8.114426 38 H 8.056725 10.295939 5.827846 3.491332 9.114040 39 H 6.623818 8.678265 4.887659 3.492274 7.492489 40 H 5.165664 7.236259 2.525486 5.645530 6.256538 41 H 4.125791 4.411730 4.937689 10.680922 4.472311 42 H 7.024587 6.025559 8.283571 14.883953 6.960909 43 H 6.651534 5.946588 7.440747 14.657066 6.869512 44 H 3.262694 3.968786 4.036902 10.875110 4.124943 45 H 2.522498 4.196085 2.737463 9.113457 3.756103 46 H 5.645139 6.910170 3.002194 9.651550 6.643137 47 H 6.656286 7.875479 3.486561 10.576383 7.732313 48 H 6.074624 6.861048 4.184814 11.331500 6.938778 11 12 13 14 15 11 C 0.000000 12 C 2.522685 0.000000 13 C 3.346081 1.553553 0.000000 14 C 4.760564 2.549270 1.563836 0.000000 15 C 5.839187 3.921327 2.560272 1.535517 0.000000 16 C 5.443041 2.968035 2.521210 1.506481 2.487522 17 C 7.220734 4.774854 4.810204 3.917146 4.684001 18 C 6.668292 4.355230 4.256206 3.668886 4.359693 19 C 10.330077 8.891786 8.888858 8.909353 9.277162 20 C 7.372379 5.318695 5.261166 4.931389 5.495132 21 C 8.340883 6.338537 6.491824 6.137524 6.787134 22 C 9.211730 7.410115 7.553866 7.333994 7.902577 23 C 9.215287 7.603535 7.587598 7.528083 7.942588 24 C 8.348317 6.779866 6.569658 6.589185 6.879289 25 C 7.384154 5.594695 5.322123 5.229817 5.568192 26 C 3.218331 2.512412 1.526217 2.538101 3.003517 27 C 3.605849 3.567764 2.533157 3.629268 3.682340 28 C 4.237453 4.702534 3.806448 4.778966 4.684986 29 C 4.539619 5.064386 4.351028 5.133807 5.126145 30 C 4.232395 4.383418 3.849073 4.427620 4.658824 31 C 3.575448 3.107889 2.562995 3.125090 3.625037 32 H 3.131900 4.461700 5.200882 6.636399 7.615727 33 H 1.080477 2.854900 3.538986 4.812998 5.838248 34 H 4.374912 2.655333 1.924543 2.488027 3.075804 35 H 4.872734 2.750055 2.166478 1.092111 2.154494 36 H 8.144668 5.732845 5.869222 4.953818 5.683921 37 H 8.578944 6.487820 6.781046 6.303461 7.067094 38 H 10.039331 8.262388 8.510225 8.263372 8.882981 39 H 8.601988 7.243145 6.914391 7.064439 7.216360 40 H 6.851834 5.129297 4.619268 4.608388 4.789520 41 H 3.912959 3.807865 2.725421 3.871180 3.833186 42 H 5.363104 6.108965 5.433882 6.185458 6.094004 43 H 4.887164 5.066493 4.698357 5.102193 5.371847 44 H 2.733662 1.090367 2.190345 2.807885 4.226817 45 H 3.309029 1.090314 2.180516 2.761918 4.198677 46 H 6.023487 4.220527 2.781797 2.169516 1.092033 47 H 6.795339 4.715382 3.510903 2.171526 1.092348 48 H 5.800476 4.242378 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734891 6.613660 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716931 3.034778 2.503546 3.719584 1.400250 22 C 5.972913 4.411631 3.775461 2.453549 2.420880 23 C 6.316439 5.202715 4.266763 1.435435 2.792161 24 C 5.538485 4.939346 3.764799 2.453791 2.421012 25 C 4.155873 3.756631 2.486852 3.720107 1.399864 26 C 3.866641 6.243129 5.748590 10.258955 6.749644 27 C 4.882218 7.240930 6.555033 10.498509 7.364178 28 C 6.137888 8.534792 7.909068 11.834364 8.745698 29 C 6.585739 8.991412 8.551386 12.879883 9.539347 30 C 5.874185 8.214118 7.955365 12.694200 9.079973 31 C 4.527784 6.848294 6.598242 11.451452 7.747376 32 H 6.812211 8.021492 7.119226 8.896445 7.199198 33 H 5.697743 7.608998 7.193435 11.235128 8.049815 34 H 2.452976 4.195273 3.175513 7.072088 3.772360 35 H 2.120051 4.267310 4.329119 9.790055 5.699090 36 H 3.489709 1.079779 2.208780 6.611398 2.940067 37 H 4.822886 2.753574 2.729226 4.584742 2.161139 38 H 6.859513 5.077131 4.648611 2.675375 3.403673 39 H 6.179928 5.875682 4.633380 2.675760 3.403981 40 H 3.778664 4.023016 2.686509 4.593600 2.150939 41 H 4.904138 7.143530 6.283583 9.740599 6.905666 42 H 7.650927 10.059220 9.629228 13.898539 10.611248 43 H 6.517779 8.773186 8.654887 13.585948 9.854571 44 H 3.356292 5.095629 4.951229 9.788006 6.059494 45 H 2.579471 3.930843 3.509028 8.030015 4.423378 46 H 2.771819 4.805829 4.202428 8.590555 5.102894 47 H 2.697430 4.501079 4.416727 9.468498 5.611703 48 H 3.440357 5.716492 5.412511 10.249720 6.538509 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789164 2.407568 1.386120 0.000000 26 C 8.005920 9.042505 8.998193 7.904919 6.702733 27 C 8.678995 9.581277 9.337839 8.132066 7.056886 28 C 10.062193 10.964580 10.698358 9.472439 8.421671 29 C 10.818384 11.820459 11.681108 10.510650 9.378382 30 C 10.293825 11.396445 11.419684 10.343327 9.121433 31 C 8.937331 10.064386 10.147805 9.122081 7.867783 32 H 7.957438 8.391108 8.115399 7.366549 6.878221 33 H 9.046896 10.005296 10.067737 9.183069 8.135595 34 H 5.091742 5.978407 5.818382 4.709321 3.526925 35 H 6.793380 8.061471 8.385723 7.534697 6.162451 36 H 2.942642 4.261986 5.272401 5.281503 4.281303 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408492 3.873000 39 H 3.873218 3.408601 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239168 9.026521 8.651146 7.392632 6.419292 42 H 11.896386 12.887315 12.719959 11.529855 10.419513 43 H 11.021425 12.176217 12.282810 11.252789 9.998155 44 H 6.996790 8.149151 8.469538 7.717655 6.493485 45 H 5.341670 6.429132 6.724711 6.024369 4.851623 46 H 6.461638 7.448790 7.319162 6.159492 4.928008 47 H 6.817040 7.974616 8.117497 7.145006 5.828634 48 H 7.844135 8.946276 8.938113 7.824719 6.542637 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720498 2.394067 1.384311 32 H 5.559755 5.492727 6.270173 7.037575 7.091044 33 H 3.049897 3.543713 3.918508 3.899953 3.446018 34 H 3.196772 3.609151 4.993491 5.876987 5.634936 35 H 2.758455 4.040160 4.998692 5.055745 4.099509 36 H 7.296776 8.316121 9.604951 10.031205 9.209431 37 H 8.304578 9.118364 10.487185 11.128998 10.480111 38 H 10.013819 10.597405 11.981587 12.807337 12.337604 39 H 8.131995 8.174708 9.462029 10.593041 10.567340 40 H 5.898335 6.137696 7.480746 8.486350 8.320417 41 H 2.146037 1.081634 2.145993 3.402901 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752671 3.992912 4.928473 4.987737 4.059057 45 H 3.461356 4.469131 5.690054 6.121647 5.430989 46 H 3.332401 3.678438 4.770666 5.476102 5.248261 47 H 4.010174 4.743012 5.666727 5.989918 5.425467 48 H 2.668753 3.205900 3.956671 4.270895 3.875550 31 32 33 34 35 31 C 0.000000 32 H 6.399817 0.000000 33 H 2.983896 4.162719 0.000000 34 H 4.434773 5.025378 4.939923 0.000000 35 H 2.823866 7.125627 4.717919 3.490892 0.000000 36 H 7.845953 8.835577 8.537795 5.235504 5.212383 37 H 9.101453 8.415149 9.218466 5.622208 6.806273 38 H 10.990907 9.137566 10.836988 6.999120 8.928237 39 H 9.422565 7.414466 9.463322 4.995970 8.072193 40 H 7.124782 6.525286 7.563457 2.752417 5.623868 41 H 3.367021 5.154672 4.126727 3.169570 4.522651 42 H 3.386795 7.795996 4.661948 6.930403 6.063028 43 H 2.135603 7.883599 3.961796 6.556505 4.572206 44 H 2.821684 5.161013 2.696148 3.633689 2.562617 45 H 4.113859 4.605402 3.796683 2.539866 3.070323 46 H 4.258925 7.389843 6.180251 2.647837 3.061402 47 H 4.432642 8.586485 6.758226 3.889006 2.512477 48 H 3.076712 7.833328 5.640816 3.742860 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336622 0.000000 38 H 4.726909 2.457379 0.000000 39 H 6.291861 4.957346 4.303482 0.000000 40 H 4.747483 4.298106 4.956560 2.472107 0.000000 41 H 8.219265 8.790044 10.064960 7.332787 5.455403 42 H 11.095130 12.212068 13.878700 11.571478 9.507777 43 H 9.719452 11.124014 13.085610 11.529195 9.238658 44 H 5.985711 7.000132 8.945327 8.242378 6.075978 45 H 4.836353 5.447325 7.241123 6.598946 4.561364 46 H 5.816693 6.899132 8.475732 6.380738 4.040655 47 H 5.393054 7.007462 8.908442 7.556007 5.157809 48 H 6.714314 8.125848 9.936777 8.085748 5.700206 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475722 5.984688 4.538851 0.000000 45 H 4.538489 7.176813 6.087550 1.771949 0.000000 46 H 3.518065 6.435972 6.082683 4.762067 4.411334 47 H 4.911900 6.909364 6.005880 4.906845 4.853032 48 H 3.563925 5.172123 4.573729 4.424103 4.756269 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319105 0.0729726 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4755540803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4330978406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000016 0.000009 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3521 705. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3519 3441. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000065 0.000001854 0.000001044 2 9 0.000000381 0.000001889 0.000001132 3 9 -0.000001693 -0.000000549 -0.000000629 4 8 -0.000000753 -0.000000083 -0.000000529 5 7 0.000001878 -0.000000706 -0.000000193 6 7 0.000001055 -0.000000578 -0.000000118 7 7 0.000002443 -0.000001618 -0.000000556 8 7 -0.000000152 0.000000419 0.000000723 9 7 -0.000000068 -0.000003054 -0.000001963 10 6 0.000002348 -0.000001856 -0.000000755 11 6 0.000001627 -0.000000268 0.000000436 12 6 0.000000858 0.000000349 0.000000566 13 6 -0.000000043 0.000000399 0.000000076 14 6 -0.000000605 0.000001074 0.000000581 15 6 -0.000001492 0.000001386 0.000000479 16 6 -0.000000332 0.000001410 0.000000793 17 6 0.000000331 0.000001068 0.000000829 18 6 0.000000221 0.000000554 -0.000000306 19 6 -0.000000104 -0.000002525 -0.000001588 20 6 0.000000024 -0.000000425 -0.000000234 21 6 0.000000498 -0.000000410 -0.000000193 22 6 0.000000578 -0.000001219 -0.000000607 23 6 -0.000000067 -0.000001721 -0.000001218 24 6 -0.000000466 -0.000001663 -0.000000978 25 6 -0.000000884 -0.000000891 -0.000000713 26 6 -0.000000474 0.000000411 0.000000339 27 6 -0.000001132 -0.000000074 0.000000053 28 6 -0.000000809 0.000000010 -0.000000401 29 6 -0.000000822 0.000000715 0.000000313 30 6 -0.000000466 0.000001374 0.000001010 31 6 0.000000112 0.000001255 0.000000840 32 1 0.000002322 -0.000002405 -0.000001027 33 1 0.000001716 -0.000000121 0.000000307 34 1 -0.000000403 -0.000000445 -0.000000320 35 1 -0.000000266 0.000001813 0.000001078 36 1 0.000000344 0.000001420 0.000000972 37 1 0.000000836 0.000000095 0.000000265 38 1 0.000000872 -0.000001196 -0.000000515 39 1 -0.000001009 -0.000002139 -0.000001613 40 1 -0.000000977 -0.000000868 -0.000000796 41 1 -0.000001030 -0.000000688 -0.000000636 42 1 -0.000001012 0.000000815 0.000000243 43 1 -0.000000021 0.000001925 0.000001122 44 1 0.000001474 0.000000980 0.000000913 45 1 0.000001372 0.000000137 0.000000426 46 1 -0.000002114 0.000000772 0.000000024 47 1 -0.000002088 0.000001862 0.000000770 48 1 -0.000001939 0.000001514 0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003054 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 0.000000986 RMS 0.000000200 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= 2.38D-10 DEPred=-3.29D-11 R=-7.24D+00 Trust test=-7.24D+00 RLast= 8.03D-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 --- 0.00136 0.00283 0.00329 0.00573 0.00817 Eigenvalues --- 0.00916 0.01208 0.01413 0.01614 0.01713 Eigenvalues --- 0.01811 0.01849 0.01989 0.02104 0.02115 Eigenvalues --- 0.02156 0.02166 0.02190 0.02200 0.02206 Eigenvalues --- 0.02216 0.02225 0.02231 0.02242 0.02247 Eigenvalues --- 0.02253 0.02270 0.02280 0.02294 0.02421 Eigenvalues --- 0.02469 0.02499 0.02880 0.03222 0.04292 Eigenvalues --- 0.04638 0.05177 0.05273 0.05553 0.05622 Eigenvalues --- 0.05705 0.05938 0.06544 0.06664 0.07111 Eigenvalues --- 0.08065 0.08418 0.08705 0.09478 0.12736 Eigenvalues --- 0.14267 0.15631 0.15757 0.15942 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16019 0.16052 0.16213 0.17302 0.18267 Eigenvalues --- 0.19127 0.19571 0.20498 0.21607 0.22047 Eigenvalues --- 0.22689 0.22953 0.23352 0.23649 0.23770 Eigenvalues --- 0.24176 0.24673 0.24711 0.24979 0.24990 Eigenvalues --- 0.25036 0.25171 0.25763 0.25915 0.26378 Eigenvalues --- 0.27428 0.28126 0.29307 0.30129 0.30586 Eigenvalues --- 0.31426 0.32931 0.34397 0.34546 0.34595 Eigenvalues --- 0.34671 0.34803 0.34862 0.35056 0.35346 Eigenvalues --- 0.35453 0.35506 0.35559 0.35579 0.35605 Eigenvalues --- 0.35630 0.35859 0.35921 0.36077 0.36450 Eigenvalues --- 0.38969 0.40221 0.40874 0.42078 0.42571 Eigenvalues --- 0.43041 0.43935 0.44797 0.45850 0.46718 Eigenvalues --- 0.46783 0.46993 0.47108 0.47530 0.47695 Eigenvalues --- 0.47874 0.48246 0.50105 0.50736 0.52260 Eigenvalues --- 0.52989 0.53391 0.54084 0.55973 0.59646 Eigenvalues --- 0.63955 0.67190 1.28250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.96605087D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.39367 0.86499 -0.14172 -0.17205 0.05511 Iteration 1 RMS(Cart)= 0.00002705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25551 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86030 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12763 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 -0.00001 0.00000 0.00000 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00001 -0.00001 0.00000 -3.08132 D13 0.06781 0.00000 0.00001 0.00000 0.00001 0.06781 D14 -1.58254 0.00000 -0.00001 -0.00001 -0.00001 -1.58255 D15 2.55903 0.00000 -0.00001 -0.00001 -0.00002 2.55901 D16 0.51533 0.00000 0.00000 -0.00001 -0.00002 0.51531 D17 1.48606 0.00000 -0.00001 0.00000 -0.00002 1.48604 D18 -0.65556 0.00000 -0.00001 -0.00001 -0.00002 -0.65558 D19 -2.69926 0.00000 -0.00001 -0.00001 -0.00002 -2.69928 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95276 0.00000 0.00000 -0.00001 -0.00001 0.95274 D31 3.07489 0.00000 0.00000 -0.00001 -0.00001 3.07487 D32 -1.09199 0.00000 0.00000 -0.00001 -0.00001 -1.09200 D33 3.07684 0.00000 0.00000 -0.00001 -0.00001 3.07683 D34 -1.08422 0.00000 0.00000 0.00000 -0.00001 -1.08422 D35 1.03209 0.00000 0.00000 -0.00001 -0.00001 1.03209 D36 -1.11120 0.00000 0.00000 -0.00001 -0.00001 -1.11121 D37 1.01093 0.00000 0.00000 -0.00001 -0.00001 1.01092 D38 3.12724 0.00000 0.00000 -0.00001 -0.00001 3.12723 D39 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08947 0.00000 0.00000 0.00000 0.00000 1.08947 D41 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13059 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02309 0.00000 -0.00001 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 -0.00001 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 -0.00001 0.00000 0.00000 -3.12766 D47 -1.06453 0.00000 -0.00001 0.00000 0.00000 -1.06454 D48 -0.02880 0.00000 0.00000 0.00001 0.00001 -0.02879 D49 -3.13850 0.00000 0.00000 0.00001 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13105 0.00000 0.00000 0.00000 0.00001 -2.13104 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 -0.00001 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 -0.00001 0.96493 D59 3.05544 0.00000 0.00000 0.00000 -0.00001 3.05543 D60 3.08502 0.00000 0.00000 0.00000 -0.00001 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36965 0.00000 0.00002 0.00000 0.00002 2.36967 D64 -0.78753 0.00000 0.00001 0.00000 0.00001 -0.78751 D65 -1.76460 0.00000 0.00002 0.00001 0.00002 -1.76458 D66 1.36142 0.00000 0.00001 0.00000 0.00001 1.36143 D67 0.30962 0.00000 0.00001 0.00000 0.00002 0.30964 D68 -2.84755 0.00000 0.00001 0.00000 0.00001 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83194 0.00000 0.00001 0.00001 0.00001 2.83196 D74 -0.30743 0.00000 0.00001 0.00001 0.00001 -0.30742 D75 -0.32084 0.00000 0.00001 0.00001 0.00001 -0.32083 D76 2.82297 0.00000 0.00001 0.00001 0.00001 2.82298 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02213 0.00000 0.00000 0.00000 0.00000 -0.02213 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10873 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.415335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927722 6.677282 2 9 0 -2.006950 10.812353 2.835650 3 9 0 2.412124 9.469362 -0.000039 4 8 0 1.072992 8.393424 4.471298 5 7 0 1.117227 11.169766 5.084395 6 7 0 2.151858 10.906611 5.914554 7 7 0 2.699480 12.551058 4.462249 8 7 0 -0.511397 7.358174 6.486239 9 7 0 3.789800 4.281815 11.978546 10 6 0 3.071510 11.759470 5.502950 11 6 0 1.463882 12.145467 4.227284 12 6 0 -0.104878 10.396152 5.145343 13 6 0 -0.064468 9.169025 4.193473 14 6 0 -1.365197 8.319467 4.372190 15 6 0 -1.373781 7.104269 3.433557 16 6 0 -1.499398 7.859323 5.800385 17 6 0 -2.209267 7.235670 8.040563 18 6 0 -0.890957 7.007090 7.765343 19 6 0 2.997844 4.744176 11.268402 20 6 0 0.109672 6.428942 8.681398 21 6 0 -0.108391 6.398435 10.064228 22 6 0 0.832830 5.843577 10.916358 23 6 0 2.017499 5.316111 10.389602 24 6 0 2.251253 5.348841 9.010510 25 6 0 1.300569 5.902528 8.167326 26 6 0 0.062506 9.652371 2.751393 27 6 0 1.188036 9.325420 1.997190 28 6 0 1.313332 9.799623 0.701617 29 6 0 0.353033 10.600211 0.105828 30 6 0 -0.775512 10.932545 0.846866 31 6 0 -0.899200 10.457735 2.141306 32 1 0 4.042640 11.816813 5.973936 33 1 0 0.794295 12.524898 3.468921 34 1 0 0.904591 7.946437 5.320447 35 1 0 -2.219783 8.957073 4.135871 36 1 0 -2.757786 7.022061 8.945782 37 1 0 -1.011552 6.825575 10.485854 38 1 0 0.658252 5.825433 11.985914 39 1 0 3.169952 4.940319 8.605396 40 1 0 1.475372 5.924178 7.098169 41 1 0 1.961329 8.705384 2.430209 42 1 0 0.485546 10.953730 -0.909407 43 1 0 -1.558825 11.555822 0.432534 44 1 0 -0.946237 11.045149 4.900766 45 1 0 -0.210228 10.061456 6.177653 46 1 0 -0.494623 6.482327 3.614683 47 1 0 -2.270403 6.502936 3.599960 48 1 0 -1.365053 7.426684 2.389986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904216 0.000000 3 F 8.727976 5.419683 0.000000 4 O 4.649165 4.244126 4.789965 0.000000 5 N 5.471864 3.865887 5.515397 2.843576 0.000000 6 N 5.993670 5.175347 6.092276 3.092418 1.352358 7 N 7.660601 5.274410 5.430602 4.464467 2.190561 8 N 2.553183 5.243551 7.421313 2.764420 4.375593 9 N 9.348853 12.642894 13.126124 8.980264 10.105237 10 C 7.269004 5.813972 5.996856 4.048290 2.083785 11 C 6.607177 3.969951 5.092245 3.780234 1.344173 12 C 4.096421 3.020891 5.802515 2.419222 1.447665 13 C 4.035574 2.883999 4.879473 1.404478 2.488596 14 C 2.848919 2.997880 5.891247 2.441322 3.846280 15 C 3.717712 3.808974 5.631724 2.953899 5.045657 16 C 1.733257 4.215169 7.178937 2.944304 4.280000 17 C 1.718009 6.318601 9.539282 4.985306 5.939832 18 C 2.539608 6.326716 8.790579 4.077959 5.343047 19 C 8.191604 11.531784 12.233078 7.951270 9.114102 20 C 3.986073 7.607046 9.482235 4.744694 6.035645 21 C 4.704308 8.679835 10.820030 6.054462 7.004746 22 C 6.078622 9.902067 11.610694 6.935287 7.903225 23 C 6.760617 10.171876 11.195975 6.737082 7.951162 24 C 6.292513 9.279609 9.909317 5.591264 7.112212 25 C 4.975493 7.966984 8.981298 4.462844 6.105888 26 C 5.265219 2.373880 3.622785 2.358835 2.976209 27 C 6.429390 3.622419 2.346920 2.646330 3.596869 28 C 7.599752 4.074800 1.344893 4.030590 4.596139 29 C 7.843563 3.614754 2.351570 4.944247 5.068976 30 C 6.923838 2.342252 3.608209 4.795895 4.647084 31 C 5.599968 1.354614 4.065354 3.685076 3.637959 32 H 8.069607 6.888782 6.622499 4.774550 3.125379 33 H 6.765387 3.343773 4.897689 4.260459 2.133173 34 H 4.126960 4.781711 5.735810 0.974274 3.238948 35 H 2.848867 2.275508 6.230791 3.357466 4.114772 36 H 2.453893 7.229370 10.618143 6.047851 6.865092 37 H 4.432346 8.683941 11.343064 6.555788 7.251168 38 H 6.777323 10.756394 12.649796 7.952110 8.740910 39 H 7.114981 9.724766 9.753976 5.780306 7.444268 40 H 4.914957 7.361379 7.989393 3.627608 5.630253 41 H 6.571666 4.511202 2.587080 2.247778 3.718923 42 H 8.877735 4.500886 2.596536 5.987674 6.030867 43 H 7.363190 2.555098 4.506536 5.765313 5.380530 44 H 4.130762 2.333240 6.146509 3.360562 2.075364 45 H 3.541994 3.867950 6.737298 2.709360 2.045898 46 H 4.208334 4.652220 5.517043 2.616008 5.170126 47 H 3.467266 4.384593 6.609518 3.938460 5.954737 48 H 4.613225 3.474680 4.914449 3.348210 5.237578 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473383 6.432131 0.000000 9 N 9.129226 11.227817 7.624285 0.000000 10 C 1.320055 1.359439 5.759816 9.917893 0.000000 11 C 2.203396 1.321520 5.650024 11.284014 2.088249 12 C 2.438260 3.602036 3.345529 9.962243 3.475048 13 C 3.300519 4.376048 2.955621 9.967324 4.273113 14 C 4.630537 5.868225 2.474320 10.036597 5.726832 15 C 5.748328 6.878748 3.182301 10.375242 6.761205 16 C 4.757170 6.436890 1.302954 8.885035 6.016046 17 C 6.084006 8.071770 2.305145 7.760268 7.402084 18 C 5.281137 7.384933 1.379649 6.862047 6.588222 19 C 8.207009 10.361474 6.482040 1.159860 9.080761 20 C 5.645837 7.873286 2.463315 5.387456 6.876739 21 C 6.530863 8.781860 3.726328 4.831209 7.723841 22 C 7.238246 9.493693 4.871028 3.508705 8.325531 23 C 7.162248 9.377796 5.079526 2.595295 8.155193 24 C 6.362675 8.529918 4.247541 3.509260 7.353364 25 C 5.553425 7.738701 2.868481 4.832016 6.673747 26 C 3.993005 4.275867 4.420608 11.308224 4.589666 27 C 4.332997 4.331942 5.187455 11.481925 4.665022 28 C 5.394744 4.861497 6.538514 12.796414 5.475855 29 C 6.088591 5.318837 7.208861 13.881460 6.153286 30 C 5.852488 5.269359 6.681946 13.747311 6.096105 31 C 4.873176 4.766474 5.351272 12.525973 5.362994 32 H 2.099298 2.151369 6.393838 9.638229 1.080838 33 H 3.231555 2.148748 6.124057 12.220278 3.147835 34 H 3.266691 5.016040 1.926174 8.129217 4.389540 35 H 5.106433 6.101017 3.316517 10.930721 6.141671 36 H 6.955766 8.969594 3.347923 7.718644 8.262979 37 H 6.896289 9.101468 4.065801 5.634875 8.114434 38 H 8.056715 10.295930 5.827847 3.491332 9.114024 39 H 6.623729 8.678153 4.887656 3.492274 7.492375 40 H 5.165580 7.236163 2.525482 5.645530 6.256438 41 H 4.125816 4.411718 4.937685 10.680918 4.472324 42 H 7.024618 6.025583 8.283568 14.883947 6.960945 43 H 6.651555 5.946618 7.440745 14.657058 6.869541 44 H 3.262691 3.968793 4.036903 10.875095 4.124945 45 H 2.522490 4.196085 2.737455 9.113442 3.756099 46 H 5.645136 6.910149 3.002203 9.651567 6.643124 47 H 6.656282 7.875472 3.486566 10.576395 7.732306 48 H 6.074630 6.861043 4.184819 11.331513 6.938780 11 12 13 14 15 11 C 0.000000 12 C 2.522686 0.000000 13 C 3.346073 1.553553 0.000000 14 C 4.760563 2.549272 1.563835 0.000000 15 C 5.839179 3.921328 2.560271 1.535517 0.000000 16 C 5.443042 2.968040 2.521211 1.506481 2.487521 17 C 7.220750 4.774871 4.810210 3.917146 4.683995 18 C 6.668286 4.355234 4.256207 3.668886 4.359694 19 C 10.330029 8.891770 8.888850 8.909353 9.277173 20 C 7.372359 5.318691 5.261164 4.931389 5.495137 21 C 8.340883 6.338547 6.491830 6.137526 6.787135 22 C 9.211719 7.410118 7.553869 7.333996 7.902581 23 C 9.215246 7.603522 7.587592 7.528083 7.942598 24 C 8.348253 6.779839 6.569643 6.589184 6.879302 25 C 7.384097 5.594669 5.322108 5.229815 5.568204 26 C 3.218328 2.512413 1.526218 2.538099 3.003513 27 C 3.605839 3.567767 2.533158 3.629264 3.682331 28 C 4.237449 4.702538 3.806448 4.778962 4.684977 29 C 4.539626 5.064388 4.351028 5.133804 5.126136 30 C 4.232409 4.383419 3.849073 4.427619 4.658819 31 C 3.575458 3.107890 2.562995 3.125090 3.625035 32 H 3.131900 4.461698 5.200882 6.636393 7.615721 33 H 1.080477 2.854902 3.538974 4.812998 5.838238 34 H 4.374890 2.655332 1.924543 2.488027 3.075805 35 H 4.872741 2.750056 2.166478 1.092111 2.154494 36 H 8.144691 5.732866 5.869229 4.953818 5.683912 37 H 8.578970 6.487845 6.781060 6.303465 7.067091 38 H 10.039333 8.262400 8.510233 8.263374 8.882983 39 H 8.601900 7.243106 6.914368 7.064436 7.216378 40 H 6.851755 5.129256 4.619242 4.608384 4.789538 41 H 3.912940 3.807868 2.725421 3.871175 3.833176 42 H 5.363112 6.108968 5.433882 6.185455 6.093996 43 H 4.887184 5.066494 4.698358 5.102192 5.371843 44 H 2.733671 1.090367 2.190347 2.807892 4.226822 45 H 3.309031 1.090314 2.180516 2.761915 4.198675 46 H 6.023469 4.220526 2.781794 2.169516 1.092033 47 H 6.795335 4.715383 3.510903 2.171526 1.092347 48 H 5.800470 4.242378 2.824861 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734891 6.613659 5.702190 0.000000 20 C 3.596572 2.537509 1.474676 4.227596 0.000000 21 C 4.716932 3.034775 2.503546 3.719584 1.400250 22 C 5.972914 4.411629 3.775461 2.453549 2.420880 23 C 6.316439 5.202715 4.266763 1.435435 2.792161 24 C 5.538484 4.939347 3.764799 2.453791 2.421012 25 C 4.155872 3.756632 2.486852 3.720107 1.399863 26 C 3.866642 6.243133 5.748590 10.258948 6.749642 27 C 4.882216 7.240931 6.555033 10.498504 7.364176 28 C 6.137886 8.534793 7.909068 11.834360 8.745696 29 C 6.585738 8.991414 8.551385 12.879877 9.539345 30 C 5.874185 8.214123 7.955366 12.694193 9.079971 31 C 4.527786 6.848300 6.598243 11.451445 7.747374 32 H 6.812197 8.021481 7.119196 8.896357 7.199149 33 H 5.697749 7.609023 7.193436 11.235087 8.049802 34 H 2.452976 4.195275 3.175513 7.072083 3.772357 35 H 2.120051 4.267313 4.329120 9.790053 5.699089 36 H 3.489709 1.079779 2.208781 6.611399 2.940068 37 H 4.822887 2.753569 2.729225 4.584742 2.161139 38 H 6.859514 5.077128 4.648611 2.675375 3.403673 39 H 6.179927 5.875684 4.633380 2.675760 3.403981 40 H 3.778662 4.023019 2.686509 4.593600 2.150939 41 H 4.904135 7.143529 6.283581 9.740595 6.905664 42 H 7.650926 10.059222 9.629227 13.898533 10.611245 43 H 6.517780 8.773191 8.654888 13.585941 9.854569 44 H 3.356305 5.095655 4.951240 9.787994 6.059496 45 H 2.579472 3.930859 3.509031 8.030001 4.423374 46 H 2.771820 4.805824 4.202432 8.590571 5.102903 47 H 2.697426 4.501066 4.416725 9.468509 5.611706 48 H 3.440356 5.716486 5.412512 10.249731 6.538514 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789164 2.407568 1.386120 0.000000 26 C 8.005926 9.042509 8.998188 7.904905 6.702720 27 C 8.679001 9.581282 9.337835 8.132052 7.056872 28 C 10.062199 10.964585 10.698355 9.472426 8.421658 29 C 10.818390 11.820463 11.681103 10.510637 9.378369 30 C 10.293831 11.396448 11.419678 10.343314 9.121421 31 C 8.937337 10.064390 10.147799 9.122068 7.867771 32 H 7.957409 8.391065 8.115320 7.366445 6.878131 33 H 9.046904 10.005292 10.067704 9.183013 8.135546 34 H 5.091748 5.978411 5.818378 4.709307 3.526909 35 H 6.793381 8.061471 8.385721 7.534693 6.162447 36 H 2.942639 4.261985 5.272402 5.281507 4.281307 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408492 3.873000 39 H 3.873218 3.408601 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239175 9.026527 8.651143 7.392618 6.419277 42 H 11.896392 12.887319 12.719954 11.529842 10.419500 43 H 11.021430 12.176220 12.282805 11.252776 9.998143 44 H 6.996805 8.149158 8.469529 7.717633 6.493466 45 H 5.341681 6.429137 6.724699 6.024343 4.851597 46 H 6.461644 7.448798 7.319177 6.159511 4.928026 47 H 6.817036 7.974616 8.117506 7.145023 5.828650 48 H 7.844137 8.946281 8.938123 7.824733 6.542649 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394066 1.384311 32 H 5.559771 5.492752 6.270210 7.037614 7.091076 33 H 3.049881 3.543683 3.918482 3.899940 3.446020 34 H 3.196772 3.609151 4.993491 5.876987 5.634936 35 H 2.758453 4.040157 4.998689 5.055742 4.099508 36 H 7.296782 8.316123 9.604952 10.031208 9.209437 37 H 8.304592 9.118378 10.487199 11.129011 10.480124 38 H 10.013828 10.597415 11.981598 12.807346 12.337612 39 H 8.131974 8.174686 9.462008 10.593020 10.567320 40 H 5.898311 6.137671 7.480723 8.486328 8.320397 41 H 2.146036 1.081634 2.145994 3.402901 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752671 3.992912 4.928472 4.987735 4.059055 45 H 3.461357 4.469135 5.690058 6.121648 5.430988 46 H 3.332393 3.678424 4.770651 5.476089 5.248252 47 H 4.010172 4.743004 5.666718 5.989911 5.425464 48 H 2.668749 3.205892 3.956662 4.270886 3.875544 31 32 33 34 35 31 C 0.000000 32 H 6.399838 0.000000 33 H 2.983899 4.162719 0.000000 34 H 4.434774 5.025357 4.939901 0.000000 35 H 2.823866 7.125626 4.717931 3.490891 0.000000 36 H 7.845961 8.835571 8.537828 5.235507 5.212386 37 H 9.101467 8.415148 9.218498 5.622221 6.806276 38 H 10.990914 9.137538 10.836998 6.999128 8.928238 39 H 9.422544 7.414333 9.463243 4.995948 8.072187 40 H 7.124762 6.525176 7.563387 2.752385 5.623863 41 H 3.367020 5.154692 4.126691 3.169570 4.522647 42 H 3.386795 7.796040 4.661937 6.930403 6.063026 43 H 2.135603 7.883633 3.961809 6.556505 4.572206 44 H 2.821682 5.161013 2.696162 3.633691 2.562625 45 H 4.113857 4.605395 3.796688 2.539868 3.070317 46 H 4.258919 7.389829 6.180229 2.647839 3.061402 47 H 4.432641 8.586476 6.758223 3.889005 2.512479 48 H 3.076708 7.833331 5.640804 3.742864 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726905 2.457379 0.000000 39 H 6.291866 4.957346 4.303482 0.000000 40 H 4.747488 4.298106 4.956560 2.472107 0.000000 41 H 8.219265 8.790058 10.064971 7.332764 5.455375 42 H 11.095133 12.212081 13.878709 11.571457 9.507756 43 H 9.719459 11.124027 13.085617 11.529175 9.238639 44 H 5.985741 7.000162 8.945342 8.242344 6.075946 45 H 4.836374 5.447351 7.241136 6.598908 4.561323 46 H 5.816686 6.899132 8.475738 6.380762 4.040680 47 H 5.393037 7.007449 8.908438 7.556032 5.157835 48 H 6.714305 8.125846 9.936781 8.085766 5.700222 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475723 5.984687 4.538848 0.000000 45 H 4.538494 7.176815 6.087547 1.771948 0.000000 46 H 3.518049 6.435959 6.082676 4.762070 4.411333 47 H 4.911889 6.909357 6.005879 4.906853 4.853029 48 H 3.563918 5.172114 4.573723 4.424106 4.756266 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319102 0.0729728 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4760341444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4335778961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000002 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3661 3591. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3659 3589. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000349 0.000002110 0.000001009 2 9 0.000000416 0.000001774 0.000001007 3 9 -0.000001531 -0.000000536 -0.000000715 4 8 -0.000000690 -0.000000606 -0.000000246 5 7 0.000001938 -0.000000287 -0.000000472 6 7 0.000001716 -0.000001033 -0.000000214 7 7 0.000002248 -0.000001431 -0.000000380 8 7 -0.000000321 0.000000260 0.000000419 9 7 -0.000000322 -0.000002980 -0.000002181 10 6 0.000002051 -0.000001826 -0.000000605 11 6 0.000001717 -0.000000227 0.000000517 12 6 0.000000388 -0.000000200 0.000000609 13 6 -0.000000126 0.000000796 0.000000005 14 6 -0.000000754 0.000000817 0.000000949 15 6 -0.000001408 0.000001577 0.000000561 16 6 -0.000000541 0.000001468 0.000000399 17 6 0.000000106 0.000001346 0.000000667 18 6 0.000000044 0.000000359 0.000000167 19 6 0.000000373 -0.000002816 -0.000001154 20 6 0.000000156 -0.000000409 -0.000000050 21 6 0.000000553 -0.000000362 -0.000000176 22 6 0.000000659 -0.000001038 -0.000000705 23 6 -0.000000385 -0.000001545 -0.000001371 24 6 -0.000000563 -0.000001831 -0.000001041 25 6 -0.000000712 -0.000001063 -0.000000729 26 6 -0.000000490 0.000000340 0.000000513 27 6 -0.000000841 -0.000000101 -0.000000190 28 6 -0.000001072 0.000000021 0.000000046 29 6 -0.000000787 0.000000742 0.000000124 30 6 -0.000000338 0.000001321 0.000000873 31 6 -0.000000103 0.000001416 0.000001094 32 1 0.000002310 -0.000002328 -0.000001072 33 1 0.000001691 -0.000000105 0.000000331 34 1 -0.000000266 -0.000000113 -0.000000663 35 1 -0.000000328 0.000001863 0.000001108 36 1 0.000000517 0.000001550 0.000000985 37 1 0.000000930 0.000000244 0.000000303 38 1 0.000000940 -0.000001071 -0.000000457 39 1 -0.000001060 -0.000002334 -0.000001644 40 1 -0.000001032 -0.000001004 -0.000000818 41 1 -0.000001024 -0.000000624 -0.000000636 42 1 -0.000001066 0.000000837 0.000000306 43 1 -0.000000056 0.000001904 0.000001101 44 1 0.000001536 0.000001019 0.000000740 45 1 0.000001395 0.000000199 0.000000525 46 1 -0.000002157 0.000000717 -0.000000018 47 1 -0.000002116 0.000001798 0.000000712 48 1 -0.000001943 0.000001392 0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002980 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 0.000001063 RMS 0.000000209 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= -5.59D-11 DEPred=-6.42D-11 R= 8.72D-01 Trust test= 8.72D-01 RLast= 7.74D-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 --- 0.00128 0.00282 0.00326 0.00643 0.00861 Eigenvalues --- 0.00911 0.01218 0.01326 0.01627 0.01785 Eigenvalues --- 0.01842 0.01964 0.02059 0.02107 0.02114 Eigenvalues --- 0.02156 0.02171 0.02191 0.02206 0.02210 Eigenvalues --- 0.02217 0.02227 0.02234 0.02241 0.02248 Eigenvalues --- 0.02269 0.02273 0.02289 0.02361 0.02394 Eigenvalues --- 0.02491 0.02555 0.03021 0.03133 0.04292 Eigenvalues --- 0.04531 0.05194 0.05445 0.05559 0.05607 Eigenvalues --- 0.05637 0.05988 0.06514 0.06791 0.06957 Eigenvalues --- 0.07960 0.08369 0.08457 0.09574 0.12651 Eigenvalues --- 0.14230 0.15705 0.15788 0.15911 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16026 0.16059 0.16138 0.17349 0.17950 Eigenvalues --- 0.19128 0.19406 0.21286 0.21968 0.22085 Eigenvalues --- 0.22783 0.22947 0.23331 0.23708 0.24097 Eigenvalues --- 0.24479 0.24668 0.24745 0.24980 0.24990 Eigenvalues --- 0.25112 0.25243 0.25880 0.26352 0.26744 Eigenvalues --- 0.27417 0.28925 0.29796 0.30151 0.30530 Eigenvalues --- 0.31949 0.32886 0.34351 0.34537 0.34587 Eigenvalues --- 0.34677 0.34756 0.34838 0.35062 0.35403 Eigenvalues --- 0.35503 0.35520 0.35533 0.35562 0.35594 Eigenvalues --- 0.35682 0.35890 0.35936 0.36153 0.36466 Eigenvalues --- 0.38973 0.40223 0.41274 0.41911 0.42566 Eigenvalues --- 0.43002 0.43976 0.44238 0.45855 0.46384 Eigenvalues --- 0.46776 0.47010 0.47114 0.47325 0.47662 Eigenvalues --- 0.47822 0.48213 0.49023 0.50377 0.52054 Eigenvalues --- 0.53112 0.53186 0.54126 0.55724 0.59602 Eigenvalues --- 0.63597 0.67498 1.28327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.39345245D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.44522 0.35602 0.17063 0.00425 0.02389 Iteration 1 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84896 D7 -2.94999 0.00000 0.00000 0.00000 -0.00001 -2.94999 D8 0.00508 0.00000 0.00000 -0.00001 0.00000 0.00507 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00609 0.00000 0.00000 0.00001 0.00001 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 -0.00001 -0.00001 0.06781 D14 -1.58255 0.00000 0.00001 -0.00001 -0.00001 -1.58256 D15 2.55901 0.00000 0.00001 -0.00001 0.00000 2.55901 D16 0.51531 0.00000 0.00001 -0.00002 -0.00001 0.51531 D17 1.48604 0.00000 0.00001 -0.00001 0.00000 1.48605 D18 -0.65558 0.00000 0.00001 -0.00001 0.00000 -0.65558 D19 -2.69928 0.00000 0.00001 -0.00001 0.00000 -2.69927 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95274 0.00000 0.00001 -0.00001 0.00000 0.95274 D31 3.07487 0.00000 0.00001 -0.00001 0.00000 3.07487 D32 -1.09200 0.00000 0.00001 -0.00001 0.00000 -1.09200 D33 3.07683 0.00000 0.00000 -0.00001 0.00000 3.07683 D34 -1.08422 0.00000 0.00000 -0.00001 0.00000 -1.08422 D35 1.03209 0.00000 0.00000 0.00000 0.00000 1.03209 D36 -1.11121 0.00000 0.00000 0.00000 0.00000 -1.11121 D37 1.01092 0.00000 0.00000 0.00000 0.00000 1.01092 D38 3.12723 0.00000 0.00000 0.00000 0.00000 3.12723 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D40 1.08947 0.00000 0.00000 0.00000 0.00000 1.08947 D41 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13059 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02309 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36967 0.00000 0.00000 0.00000 0.00000 2.36967 D64 -0.78751 0.00000 0.00000 0.00000 0.00000 -0.78751 D65 -1.76458 0.00000 0.00000 0.00000 0.00000 -1.76458 D66 1.36143 0.00000 0.00000 0.00000 0.00000 1.36143 D67 0.30964 0.00000 0.00000 0.00000 0.00000 0.30964 D68 -2.84754 0.00000 0.00000 0.00000 0.00000 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 -0.00001 -0.00001 -0.00002 2.83194 D74 -0.30742 0.00000 -0.00001 -0.00001 -0.00002 -0.30744 D75 -0.32083 0.00000 -0.00001 -0.00001 -0.00002 -0.32085 D76 2.82298 0.00000 -0.00001 -0.00001 -0.00002 2.82296 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02213 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10873 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.591055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927724 6.677283 2 9 0 -2.006953 10.812349 2.835642 3 9 0 2.412134 9.469367 -0.000031 4 8 0 1.072990 8.393424 4.471296 5 7 0 1.117222 11.169768 5.084395 6 7 0 2.151849 10.906621 5.914559 7 7 0 2.699471 12.551066 4.462253 8 7 0 -0.511396 7.358173 6.486238 9 7 0 3.789800 4.281808 11.978543 10 6 0 3.071500 11.759482 5.502957 11 6 0 1.463875 12.145472 4.227286 12 6 0 -0.104882 10.396151 5.145341 13 6 0 -0.064470 9.169024 4.193472 14 6 0 -1.365197 8.319465 4.372189 15 6 0 -1.373781 7.104266 3.433557 16 6 0 -1.499396 7.859323 5.800385 17 6 0 -2.209263 7.235673 8.040564 18 6 0 -0.890954 7.007090 7.765342 19 6 0 2.997845 4.744169 11.268399 20 6 0 0.109674 6.428940 8.681396 21 6 0 -0.108377 6.398455 10.064229 22 6 0 0.832843 5.843596 10.916359 23 6 0 2.017500 5.316106 10.389600 24 6 0 2.251242 5.348813 9.010506 25 6 0 1.300559 5.902502 8.167322 26 6 0 0.062506 9.652370 2.751393 27 6 0 1.188038 9.325421 1.997193 28 6 0 1.313339 9.799626 0.701621 29 6 0 0.353040 10.600213 0.105830 30 6 0 -0.775507 10.932545 0.846864 31 6 0 -0.899199 10.457734 2.141303 32 1 0 4.042628 11.816830 5.973946 33 1 0 0.794288 12.524898 3.468919 34 1 0 0.904592 7.946440 5.320447 35 1 0 -2.219785 8.957069 4.135871 36 1 0 -2.757781 7.022065 8.945784 37 1 0 -1.011528 6.825615 10.485856 38 1 0 0.658275 5.825470 11.985916 39 1 0 3.169932 4.940272 8.605390 40 1 0 1.475353 5.924135 7.098163 41 1 0 1.961332 8.705387 2.430214 42 1 0 0.485557 10.953733 -0.909405 43 1 0 -1.558820 11.555821 0.432529 44 1 0 -0.946242 11.045147 4.900762 45 1 0 -0.210233 10.061456 6.177652 46 1 0 -0.494625 6.482323 3.614684 47 1 0 -2.270404 6.502933 3.599959 48 1 0 -1.365052 7.426680 2.389985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904218 0.000000 3 F 8.727975 5.419683 0.000000 4 O 4.649162 4.244127 4.789960 0.000000 5 N 5.471858 3.865890 5.515392 2.843578 0.000000 6 N 5.993663 5.175351 6.092275 3.092427 1.352358 7 N 7.660595 5.274413 5.430599 4.464472 2.190561 8 N 2.553183 5.243555 7.421310 2.764419 4.375593 9 N 9.348854 12.642901 13.126118 8.980268 10.105244 10 C 7.268998 5.813976 5.996854 4.048297 2.083785 11 C 6.607171 3.969954 5.092243 3.780237 1.344173 12 C 4.096415 3.020895 5.802512 2.419222 1.447666 13 C 4.035571 2.884000 4.879471 1.404478 2.488598 14 C 2.848917 2.997882 5.891248 2.441322 3.846280 15 C 3.717712 3.808975 5.631730 2.953899 5.045659 16 C 1.733256 4.215172 7.178937 2.944302 4.279998 17 C 1.718009 6.318603 9.539280 4.985304 5.939827 18 C 2.539608 6.326720 8.790575 4.077958 5.343046 19 C 8.191604 11.531791 12.233073 7.951273 9.114109 20 C 3.986073 7.607051 9.482231 4.744694 6.035646 21 C 4.704309 8.679833 10.820018 6.054455 7.004731 22 C 6.078623 9.902067 11.610682 6.935282 7.903213 23 C 6.760617 10.171882 11.195970 6.737085 7.951167 24 C 6.292513 9.279622 9.909320 5.591275 7.112234 25 C 4.975492 7.966997 8.981302 4.462857 6.105911 26 C 5.265217 2.373881 3.622785 2.358833 2.976209 27 C 6.429388 3.622419 2.346920 2.646326 3.596867 28 C 7.599752 4.074800 1.344892 4.030585 4.596135 29 C 7.843564 3.614754 2.351570 4.944243 5.068972 30 C 6.923839 2.342252 3.608209 4.795892 4.647082 31 C 5.599968 1.354614 4.065354 3.685075 3.637958 32 H 8.069601 6.888786 6.622499 4.774559 3.125379 33 H 6.765381 3.343773 4.897684 4.260459 2.133173 34 H 4.126959 4.781713 5.735806 0.974274 3.238947 35 H 2.848865 2.275511 6.230794 3.357466 4.114772 36 H 2.453894 7.229372 10.618140 6.047849 6.865087 37 H 4.432347 8.683933 11.343047 6.555774 7.251139 38 H 6.777325 10.756390 12.649780 7.952100 8.740890 39 H 7.114980 9.724783 9.753985 5.780325 7.444303 40 H 4.914955 7.361398 7.989405 3.627633 5.630292 41 H 6.571662 4.511202 2.587079 2.247773 3.718921 42 H 8.877737 4.500886 2.596536 5.987671 6.030863 43 H 7.363193 2.555098 4.506536 5.765311 5.380529 44 H 4.130757 2.333243 6.146506 3.360562 2.075363 45 H 3.541987 3.867955 6.737294 2.709362 2.045899 46 H 4.208333 4.652222 5.517050 2.616010 5.170130 47 H 3.467268 4.384593 6.609525 3.938460 5.954739 48 H 4.613226 3.474680 4.914456 3.348208 5.237580 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473385 6.432132 0.000000 9 N 9.129235 11.227826 7.624285 0.000000 10 C 1.320055 1.359439 5.759818 9.917902 0.000000 11 C 2.203396 1.321520 5.650025 11.284021 2.088249 12 C 2.438260 3.602036 3.345530 9.962248 3.475049 13 C 3.300523 4.376051 2.955621 9.967327 4.273117 14 C 4.630540 5.868227 2.474321 10.036598 5.726835 15 C 5.748334 6.878752 3.182300 10.375241 6.761211 16 C 4.757169 6.436889 1.302955 8.885035 6.016045 17 C 6.084001 8.071765 2.305144 7.760268 7.402078 18 C 5.281136 7.384932 1.379649 6.862047 6.588221 19 C 8.207017 10.361482 6.482041 1.159860 9.080769 20 C 5.645839 7.873287 2.463316 5.387456 6.876742 21 C 6.530845 8.781843 3.726325 4.831209 7.723822 22 C 7.238232 9.493679 4.871026 3.508705 8.325516 23 C 7.162255 9.377802 5.079527 2.595296 8.155200 24 C 6.362703 8.529945 4.247543 3.509260 7.353394 25 C 5.553453 7.738727 2.868484 4.832016 6.673777 26 C 3.993009 4.275870 4.420607 11.308226 4.589670 27 C 4.332999 4.331944 5.187453 11.481923 4.665025 28 C 5.394743 4.861495 6.538512 12.796412 5.475855 29 C 6.088590 5.318833 7.208861 13.881458 6.153284 30 C 5.852488 5.269357 6.681948 13.747313 6.096104 31 C 4.873178 4.766475 5.351274 12.525976 5.362995 32 H 2.099298 2.151369 6.393841 9.638240 1.080838 33 H 3.231555 2.148748 6.124057 12.220283 3.147835 34 H 3.266694 5.016041 1.926175 8.129219 4.389543 35 H 5.106434 6.101018 3.316518 10.930723 6.141672 36 H 6.955758 8.969588 3.347922 7.718644 8.262971 37 H 6.896254 9.101434 4.065796 5.634876 8.114397 38 H 8.056689 10.295904 5.827845 3.491331 9.113996 39 H 6.623774 8.678197 4.887660 3.492274 7.492423 40 H 5.165630 7.236208 2.525488 5.645530 6.256488 41 H 4.125820 4.411721 4.937681 10.680915 4.472328 42 H 7.024616 6.025578 8.283568 14.883945 6.960942 43 H 6.651554 5.946615 7.440748 14.657061 6.869540 44 H 3.262689 3.968791 4.036905 10.875102 4.124943 45 H 2.522489 4.196085 2.737456 9.113448 3.756098 46 H 5.645145 6.910157 3.002202 9.651565 6.643134 47 H 6.656287 7.875476 3.486567 10.576395 7.732312 48 H 6.074636 6.861048 4.184819 11.331512 6.938787 11 12 13 14 15 11 C 0.000000 12 C 2.522686 0.000000 13 C 3.346076 1.553554 0.000000 14 C 4.760565 2.549272 1.563835 0.000000 15 C 5.839183 3.921329 2.560272 1.535517 0.000000 16 C 5.443041 2.968038 2.521210 1.506481 2.487521 17 C 7.220745 4.774867 4.810208 3.917145 4.683995 18 C 6.668285 4.355232 4.256206 3.668886 4.359693 19 C 10.330035 8.891775 8.888853 8.909354 9.277172 20 C 7.372361 5.318692 5.261165 4.931389 5.495136 21 C 8.340868 6.338536 6.491823 6.137523 6.787136 22 C 9.211707 7.410110 7.553863 7.333994 7.902582 23 C 9.215251 7.603527 7.587594 7.528084 7.942596 24 C 8.348276 6.779855 6.569654 6.589187 6.879300 25 C 7.384120 5.594687 5.322119 5.229819 5.568201 26 C 3.218330 2.512413 1.526217 2.538100 3.003516 27 C 3.605841 3.567765 2.533156 3.629265 3.682335 28 C 4.237448 4.702536 3.806447 4.778964 4.684982 29 C 4.539623 5.064386 4.351027 5.133807 5.126142 30 C 4.232408 4.383419 3.849073 4.427622 4.658823 31 C 3.575459 3.107890 2.562995 3.125092 3.625038 32 H 3.131900 4.461699 5.200887 6.636397 7.615729 33 H 1.080477 2.854901 3.538974 4.812997 5.838239 34 H 4.374890 2.655331 1.924543 2.488028 3.075808 35 H 4.872742 2.750055 2.166477 1.092111 2.154495 36 H 8.144685 5.732861 5.869227 4.953817 5.683912 37 H 8.578939 6.487822 6.781046 6.303459 7.067092 38 H 10.039311 8.262385 8.510223 8.263371 8.882985 39 H 8.601938 7.243132 6.914385 7.064441 7.216373 40 H 6.851796 5.129287 4.619263 4.608391 4.789532 41 H 3.912942 3.807865 2.725420 3.871175 3.833179 42 H 5.363109 6.108966 5.433882 6.185458 6.094001 43 H 4.887182 5.066494 4.698358 5.102196 5.371848 44 H 2.733669 1.090367 2.190347 2.807893 4.226823 45 H 3.309031 1.090314 2.180516 2.761915 4.198675 46 H 6.023476 4.220529 2.781797 2.169516 1.092033 47 H 6.795338 4.715383 3.510903 2.171526 1.092348 48 H 5.800474 4.242378 2.824861 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734891 6.613659 5.702191 0.000000 20 C 3.596572 2.537509 1.474676 4.227596 0.000000 21 C 4.716930 3.034778 2.503546 3.719584 1.400250 22 C 5.972913 4.411631 3.775461 2.453549 2.420880 23 C 6.316440 5.202715 4.266763 1.435435 2.792161 24 C 5.538486 4.939346 3.764799 2.453792 2.421012 25 C 4.155874 3.756630 2.486852 3.720107 1.399863 26 C 3.866641 6.243131 5.748589 10.258950 6.749642 27 C 4.882215 7.240928 6.555030 10.498502 7.364174 28 C 6.137886 8.534791 7.909065 11.834357 8.745693 29 C 6.585739 8.991415 8.551385 12.879876 9.539344 30 C 5.874187 8.214124 7.955367 12.694195 9.079973 31 C 4.527787 6.848301 6.598244 11.451448 7.747376 32 H 6.812197 8.021475 7.119195 8.896367 7.199152 33 H 5.697747 7.609018 7.193434 11.235092 8.049803 34 H 2.452976 4.195274 3.175512 7.072085 3.772358 35 H 2.120051 4.267311 4.329119 9.790054 5.699090 36 H 3.489709 1.079779 2.208780 6.611398 2.940067 37 H 4.822884 2.753574 2.729225 4.584743 2.161139 38 H 6.859512 5.077131 4.648611 2.675375 3.403673 39 H 6.179930 5.875681 4.633380 2.675760 3.403981 40 H 3.778666 4.023015 2.686509 4.593601 2.150938 41 H 4.904132 7.143525 6.283576 9.740591 6.905659 42 H 7.650927 10.059223 9.629227 13.898532 10.611245 43 H 6.517783 8.773195 8.654891 13.585944 9.854572 44 H 3.356305 5.095653 4.951241 9.788000 6.059499 45 H 2.579470 3.930855 3.509031 8.030007 4.423376 46 H 2.771819 4.805823 4.202430 8.590569 5.102901 47 H 2.697428 4.501068 4.416726 9.468509 5.611706 48 H 3.440356 5.716486 5.412512 10.249730 6.538513 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005918 9.042502 8.998189 7.904914 6.702729 27 C 8.678991 9.581273 9.337832 8.132058 7.056878 28 C 10.062189 10.964575 10.698352 9.472432 8.421664 29 C 10.818382 11.820455 11.681102 10.510643 9.378376 30 C 10.293825 11.396443 11.419680 10.343322 9.121430 31 C 8.937332 10.064385 10.147802 9.122078 7.867781 32 H 7.957390 8.391049 8.115329 7.366479 6.878163 33 H 9.046890 10.005281 10.067708 9.183033 8.135566 34 H 5.091742 5.978406 5.818379 4.709317 3.526921 35 H 6.793378 8.061469 8.385722 7.534697 6.162451 36 H 2.942643 4.261988 5.272401 5.281503 4.281302 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239163 9.026516 8.651139 7.392623 6.419283 42 H 11.896384 12.887311 12.719953 11.529848 10.419507 43 H 11.021426 12.176216 12.282808 11.252786 9.998154 44 H 6.996796 8.149152 8.469535 7.717650 6.493484 45 H 5.341669 6.429129 6.724704 6.024361 4.851616 46 H 6.461644 7.448798 7.319175 6.159506 4.928021 47 H 6.817041 7.974620 8.117506 7.145018 5.828644 48 H 7.844137 8.946281 8.938122 7.824730 6.542646 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559776 5.492756 6.270210 7.037613 7.091076 33 H 3.049880 3.543680 3.918477 3.899934 3.446015 34 H 3.196771 3.609148 4.993488 5.876985 5.634935 35 H 2.758455 4.040159 4.998693 5.055747 4.099513 36 H 7.296780 8.316120 9.604951 10.031208 9.209439 37 H 8.304578 9.118362 10.487183 11.128997 10.480112 38 H 10.013817 10.597401 11.981584 12.807334 12.337602 39 H 8.131989 8.174699 9.462020 10.593032 10.567334 40 H 5.898329 6.137687 7.480737 8.486343 8.320414 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752669 3.992909 4.928470 4.987733 4.059054 45 H 3.461356 4.469133 5.690056 6.121647 5.430988 46 H 3.332397 3.678429 4.770657 5.476095 5.248257 47 H 4.010173 4.743008 5.666724 5.989917 5.425469 48 H 2.668752 3.205897 3.956669 4.270892 3.875549 31 32 33 34 35 31 C 0.000000 32 H 6.399840 0.000000 33 H 2.983896 4.162719 0.000000 34 H 4.434773 5.025361 4.939898 0.000000 35 H 2.823870 7.125628 4.717930 3.490892 0.000000 36 H 7.845961 8.835563 8.537823 5.235505 5.212384 37 H 9.101454 8.415109 9.218471 5.622208 6.806269 38 H 10.990906 9.137507 10.836977 6.999120 8.928234 39 H 9.422560 7.414388 9.463275 4.995964 8.072193 40 H 7.124780 6.525230 7.563421 2.752411 5.623870 41 H 3.367021 5.154698 4.126690 3.169565 4.522648 42 H 3.386795 7.796038 4.661931 6.930400 6.063031 43 H 2.135603 7.883631 3.961804 6.556505 4.572211 44 H 2.821681 5.161012 2.696160 3.633691 2.562624 45 H 4.113858 4.605395 3.796688 2.539868 3.070316 46 H 4.258923 7.389841 6.180232 2.647843 3.061402 47 H 4.432644 8.586483 6.758223 3.889009 2.512479 48 H 3.076711 7.833339 5.640805 3.742865 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336624 0.000000 38 H 4.726911 2.457380 0.000000 39 H 6.291860 4.957346 4.303482 0.000000 40 H 4.747481 4.298105 4.956559 2.472107 0.000000 41 H 8.219260 8.790040 10.064955 7.332775 5.455391 42 H 11.095134 12.212067 13.878697 11.571469 9.507771 43 H 9.719462 11.124017 13.085610 11.529190 9.238656 44 H 5.985739 7.000142 8.945329 8.242369 6.075974 45 H 4.836368 5.447326 7.241120 6.598935 4.561356 46 H 5.816684 6.899133 8.475740 6.380755 4.040670 47 H 5.393039 7.007458 8.908445 7.556024 5.157823 48 H 6.714305 8.125846 9.936781 8.085762 5.700218 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475720 5.984684 4.538849 0.000000 45 H 4.538492 7.176814 6.087548 1.771949 0.000000 46 H 3.518054 6.435965 6.082680 4.762071 4.411335 47 H 4.911893 6.909364 6.005884 4.906853 4.853029 48 H 3.563922 5.172121 4.573728 4.424106 4.756267 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319101 0.0729728 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4757891729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4333329385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000015 0.000004 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3245 386. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2857 881. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 0.000002005 0.000001153 2 9 0.000000523 0.000001765 0.000001192 3 9 -0.000001458 -0.000000600 -0.000000791 4 8 -0.000000390 -0.000000491 0.000000000 5 7 0.000001646 0.000000022 0.000000061 6 7 0.000001780 -0.000001275 -0.000000429 7 7 0.000002182 -0.000001147 -0.000000262 8 7 -0.000000500 0.000000353 0.000000345 9 7 -0.000000140 -0.000003070 -0.000002007 10 6 0.000002028 -0.000001890 -0.000000561 11 6 0.000001746 -0.000001016 -0.000000081 12 6 0.000000711 0.000000125 0.000000506 13 6 -0.000000172 0.000000824 0.000000033 14 6 -0.000000615 0.000001159 0.000000750 15 6 -0.000001611 0.000001571 0.000000520 16 6 -0.000000172 0.000001149 0.000000708 17 6 0.000000160 0.000001202 0.000000836 18 6 0.000000123 0.000000515 0.000000004 19 6 -0.000000069 -0.000002515 -0.000001597 20 6 -0.000000053 -0.000000334 -0.000000169 21 6 0.000000441 -0.000000438 -0.000000086 22 6 0.000000530 -0.000001224 -0.000000622 23 6 -0.000000097 -0.000001716 -0.000001165 24 6 -0.000000529 -0.000001607 -0.000001067 25 6 -0.000000524 -0.000000988 -0.000000797 26 6 -0.000000428 0.000000520 0.000000359 27 6 -0.000000797 -0.000000096 -0.000000293 28 6 -0.000001236 0.000000059 0.000000031 29 6 -0.000000792 0.000000753 0.000000113 30 6 -0.000000276 0.000001349 0.000000842 31 6 -0.000000190 0.000001312 0.000000910 32 1 0.000002325 -0.000002369 -0.000001037 33 1 0.000001762 -0.000000010 0.000000342 34 1 -0.000000377 -0.000000330 -0.000000505 35 1 -0.000000340 0.000001802 0.000001057 36 1 0.000000468 0.000001471 0.000001037 37 1 0.000000867 0.000000061 0.000000308 38 1 0.000000826 -0.000001196 -0.000000497 39 1 -0.000000971 -0.000002152 -0.000001655 40 1 -0.000000949 -0.000000862 -0.000000788 41 1 -0.000001091 -0.000000592 -0.000000666 42 1 -0.000001043 0.000000812 0.000000301 43 1 -0.000000077 0.000001920 0.000001157 44 1 0.000001416 0.000000884 0.000000848 45 1 0.000001327 0.000000234 0.000000435 46 1 -0.000002044 0.000000734 0.000000024 47 1 -0.000002041 0.000001874 0.000000734 48 1 -0.000001922 0.000001440 0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003070 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000620 RMS 0.000000138 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.30D-10 DEPred=-3.59D-11 R= 3.61D+00 Trust test= 3.61D+00 RLast= 4.62D-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 --- 0.00138 0.00299 0.00365 0.00537 0.00852 Eigenvalues --- 0.00913 0.01228 0.01440 0.01590 0.01794 Eigenvalues --- 0.01856 0.01948 0.02078 0.02105 0.02110 Eigenvalues --- 0.02156 0.02171 0.02191 0.02207 0.02211 Eigenvalues --- 0.02218 0.02232 0.02241 0.02242 0.02250 Eigenvalues --- 0.02271 0.02276 0.02288 0.02340 0.02465 Eigenvalues --- 0.02494 0.02871 0.03171 0.03668 0.04329 Eigenvalues --- 0.04591 0.05200 0.05354 0.05555 0.05633 Eigenvalues --- 0.05701 0.06026 0.06506 0.06908 0.07349 Eigenvalues --- 0.08091 0.08413 0.09092 0.09762 0.12604 Eigenvalues --- 0.14527 0.15518 0.15898 0.15922 0.15974 Eigenvalues --- 0.15997 0.16000 0.16000 0.16003 0.16006 Eigenvalues --- 0.16012 0.16032 0.16336 0.17052 0.17622 Eigenvalues --- 0.19011 0.19428 0.21415 0.22001 0.22152 Eigenvalues --- 0.22790 0.22956 0.23337 0.23700 0.24000 Eigenvalues --- 0.24456 0.24569 0.24808 0.24985 0.25009 Eigenvalues --- 0.25063 0.25347 0.25858 0.26229 0.26564 Eigenvalues --- 0.27279 0.29040 0.29942 0.30030 0.30836 Eigenvalues --- 0.32854 0.34234 0.34411 0.34558 0.34586 Eigenvalues --- 0.34702 0.34872 0.35007 0.35114 0.35400 Eigenvalues --- 0.35501 0.35525 0.35560 0.35586 0.35611 Eigenvalues --- 0.35798 0.35893 0.35993 0.36413 0.37316 Eigenvalues --- 0.39130 0.40335 0.41110 0.42126 0.42490 Eigenvalues --- 0.42836 0.43553 0.44101 0.45860 0.46136 Eigenvalues --- 0.46773 0.47012 0.47120 0.47589 0.47727 Eigenvalues --- 0.48148 0.48445 0.49306 0.50532 0.52076 Eigenvalues --- 0.53016 0.53294 0.54110 0.55792 0.59558 Eigenvalues --- 0.63337 0.67167 1.28511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.11462241D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.52784 0.43083 0.00511 0.04382 -0.00761 Iteration 1 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26448 0.00000 0.00000 0.00001 0.00001 1.26449 D6 -0.84896 0.00000 0.00000 0.00001 0.00001 -0.84895 D7 -2.94999 0.00000 0.00000 0.00001 0.00001 -2.94998 D8 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06780 D14 -1.58256 0.00000 0.00000 -0.00001 -0.00001 -1.58257 D15 2.55901 0.00000 0.00000 -0.00001 -0.00001 2.55899 D16 0.51531 0.00000 0.00000 -0.00001 -0.00001 0.51529 D17 1.48605 0.00000 0.00000 -0.00001 -0.00001 1.48604 D18 -0.65558 0.00000 0.00000 -0.00001 -0.00001 -0.65559 D19 -2.69927 0.00000 0.00000 -0.00001 -0.00001 -2.69929 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95274 0.00000 0.00000 0.00000 0.00000 0.95274 D31 3.07487 0.00000 0.00000 0.00000 0.00000 3.07487 D32 -1.09200 0.00000 0.00000 0.00000 0.00000 -1.09200 D33 3.07683 0.00000 0.00000 0.00000 0.00000 3.07683 D34 -1.08422 0.00000 0.00000 0.00000 0.00000 -1.08422 D35 1.03209 0.00000 0.00000 0.00000 0.00000 1.03209 D36 -1.11121 0.00000 0.00000 0.00000 0.00000 -1.11121 D37 1.01092 0.00000 0.00000 0.00000 0.00000 1.01093 D38 3.12723 0.00000 0.00000 0.00000 0.00000 3.12724 D39 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D40 1.08947 0.00000 0.00000 0.00000 0.00000 1.08947 D41 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13059 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02309 0.00000 0.00000 0.00000 0.00000 -1.02309 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36967 0.00000 0.00000 -0.00001 -0.00001 2.36965 D64 -0.78751 0.00000 0.00000 -0.00001 -0.00001 -0.78753 D65 -1.76458 0.00000 0.00000 -0.00001 -0.00001 -1.76459 D66 1.36143 0.00000 0.00000 -0.00001 -0.00001 1.36142 D67 0.30964 0.00000 0.00000 -0.00001 -0.00001 0.30963 D68 -2.84754 0.00000 0.00000 -0.00001 -0.00001 -2.84755 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83194 0.00000 0.00001 0.00001 0.00002 2.83196 D74 -0.30744 0.00000 0.00001 0.00001 0.00002 -0.30742 D75 -0.32085 0.00000 0.00001 0.00001 0.00002 -0.32083 D76 2.82296 0.00000 0.00001 0.00001 0.00002 2.82298 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.915787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992892 7.927747 6.677293 2 9 0 -2.006955 10.812347 2.835638 3 9 0 2.412134 9.469359 -0.000030 4 8 0 1.072991 8.393431 4.471299 5 7 0 1.117220 11.169776 5.084391 6 7 0 2.151844 10.906637 5.914562 7 7 0 2.699471 12.551069 4.462244 8 7 0 -0.511395 7.358174 6.486240 9 7 0 3.789795 4.281786 11.978537 10 6 0 3.071495 11.759496 5.502957 11 6 0 1.463876 12.145472 4.227274 12 6 0 -0.104883 10.396157 5.145340 13 6 0 -0.064470 9.169028 4.193473 14 6 0 -1.365196 8.319467 4.372192 15 6 0 -1.373777 7.104265 3.433564 16 6 0 -1.499395 7.859330 5.800389 17 6 0 -2.209259 7.235691 8.040571 18 6 0 -0.890952 7.007096 7.765346 19 6 0 2.997841 4.744152 11.268395 20 6 0 0.109674 6.428939 8.681398 21 6 0 -0.108383 6.398436 10.064229 22 6 0 0.832836 5.843571 10.916357 23 6 0 2.017499 5.316095 10.389598 24 6 0 2.251247 5.348821 9.010505 25 6 0 1.300565 5.902514 8.167323 26 6 0 0.062505 9.652370 2.751393 27 6 0 1.188038 9.325419 1.997194 28 6 0 1.313339 9.799619 0.701621 29 6 0 0.353040 10.600204 0.105827 30 6 0 -0.775508 10.932538 0.846860 31 6 0 -0.899200 10.457731 2.141300 32 1 0 4.042621 11.816849 5.973950 33 1 0 0.794292 12.524890 3.468901 34 1 0 0.904592 7.946443 5.320447 35 1 0 -2.219784 8.957070 4.135870 36 1 0 -2.757776 7.022090 8.945793 37 1 0 -1.011539 6.825585 10.485857 38 1 0 0.658262 5.825430 11.985913 39 1 0 3.169941 4.940290 8.605388 40 1 0 1.475364 5.924161 7.098166 41 1 0 1.961331 8.705386 2.430217 42 1 0 0.485556 10.953720 -0.909409 43 1 0 -1.558821 11.555811 0.432522 44 1 0 -0.946244 11.045152 4.900761 45 1 0 -0.210231 10.061463 6.177651 46 1 0 -0.494620 6.482323 3.614694 47 1 0 -2.270399 6.502931 3.599968 48 1 0 -1.365048 7.426675 2.389991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904213 0.000000 3 F 8.727973 5.419684 0.000000 4 O 4.649159 4.244127 4.789958 0.000000 5 N 5.471847 3.865891 5.515392 2.843577 0.000000 6 N 5.993651 5.175352 6.092283 3.092432 1.352358 7 N 7.660584 5.274414 5.430597 4.464468 2.190561 8 N 2.553183 5.243559 7.421308 2.764421 4.375600 9 N 9.348854 12.642909 13.126116 8.980272 10.105261 10 C 7.268986 5.813978 5.996861 4.048299 2.083785 11 C 6.607161 3.969955 5.092236 3.780231 1.344174 12 C 4.096404 3.020896 5.802513 2.419222 1.447666 13 C 4.035566 2.884001 4.879470 1.404478 2.488598 14 C 2.848917 2.997883 5.891247 2.441322 3.846281 15 C 3.717718 3.808977 5.631728 2.953899 5.045659 16 C 1.733256 4.215172 7.178935 2.944302 4.279997 17 C 1.718008 6.318602 9.539277 4.985302 5.939822 18 C 2.539608 6.326723 8.790573 4.077958 5.343049 19 C 8.191605 11.531798 12.233071 7.951277 9.114125 20 C 3.986074 7.607056 9.482229 4.744696 6.035655 21 C 4.704309 8.679845 10.820022 6.054463 7.004753 22 C 6.078622 9.902079 11.610685 6.935289 7.903237 23 C 6.760618 10.171889 11.195968 6.737088 7.951182 24 C 6.292514 9.279622 9.909312 5.591273 7.112236 25 C 4.975493 7.966996 8.981293 4.462853 6.105910 26 C 5.265213 2.373881 3.622785 2.358832 2.976210 27 C 6.429385 3.622419 2.346920 2.646324 3.596867 28 C 7.599749 4.074800 1.344892 4.030584 4.596136 29 C 7.843561 3.614754 2.351570 4.944241 5.068973 30 C 6.923836 2.342252 3.608209 4.795891 4.647082 31 C 5.599964 1.354614 4.065354 3.685074 3.637959 32 H 8.069589 6.888788 6.622509 4.774564 3.125379 33 H 6.765372 3.343772 4.897668 4.260449 2.133172 34 H 4.126956 4.781714 5.735802 0.974274 3.238951 35 H 2.848864 2.275512 6.230792 3.357465 4.114773 36 H 2.453893 7.229369 10.618137 6.047847 6.865079 37 H 4.432345 8.683950 11.343055 6.555785 7.251168 38 H 6.777324 10.756406 12.649787 7.952110 8.740920 39 H 7.114982 9.724779 9.753971 5.780318 7.444298 40 H 4.914958 7.361389 7.989389 3.627620 5.630278 41 H 6.571659 4.511203 2.587079 2.247771 3.718922 42 H 8.877734 4.500886 2.596536 5.987669 6.030864 43 H 7.363190 2.555098 4.506536 5.765310 5.380530 44 H 4.130744 2.333247 6.146509 3.360562 2.075363 45 H 3.541975 3.867958 6.737293 2.709360 2.045898 46 H 4.208340 4.652224 5.517049 2.616010 5.170130 47 H 3.467279 4.384595 6.609523 3.938460 5.954739 48 H 4.613231 3.474683 4.914454 3.348207 5.237580 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473393 6.432137 0.000000 9 N 9.129257 11.227846 7.624286 0.000000 10 C 1.320055 1.359439 5.759825 9.917925 0.000000 11 C 2.203395 1.321520 5.650030 11.284039 2.088249 12 C 2.438260 3.602037 3.345535 9.962261 3.475048 13 C 3.300527 4.376050 2.955624 9.967333 4.273119 14 C 4.630543 5.868227 2.474320 10.036598 5.726836 15 C 5.748338 6.878751 3.182295 10.375232 6.761213 16 C 4.757169 6.436887 1.302955 8.885036 6.016044 17 C 6.083993 8.071760 2.305144 7.760269 7.402071 18 C 5.281139 7.384935 1.379649 6.862047 6.588224 19 C 8.207037 10.361500 6.482041 1.159860 9.080790 20 C 5.645849 7.873296 2.463316 5.387456 6.876751 21 C 6.530868 8.781866 3.726328 4.831209 7.723845 22 C 7.238257 9.493705 4.871028 3.508705 8.325542 23 C 7.162273 9.377818 5.079527 2.595296 8.155218 24 C 6.362709 8.529946 4.247541 3.509261 7.353397 25 C 5.553454 7.738724 2.868482 4.832016 6.673775 26 C 3.993014 4.275869 4.420608 11.308230 4.589674 27 C 4.333007 4.331942 5.187452 11.481924 4.665031 28 C 5.394751 4.861494 6.538511 12.796412 5.475861 29 C 6.088596 5.318833 7.208861 13.881461 6.153289 30 C 5.852493 5.269357 6.681949 13.747318 6.096108 31 C 4.873181 4.766474 5.351276 12.525982 5.362998 32 H 2.099298 2.151369 6.393848 9.638266 1.080838 33 H 3.231555 2.148748 6.124059 12.220299 3.147835 34 H 3.266704 5.016043 1.926176 8.129224 4.389550 35 H 5.106436 6.101018 3.316519 10.930725 6.141673 36 H 6.955748 8.969581 3.347922 7.718646 8.262962 37 H 6.896283 9.101466 4.065801 5.634875 8.114428 38 H 8.056721 10.295939 5.827848 3.491331 9.114031 39 H 6.623772 8.678188 4.887657 3.492275 7.492418 40 H 5.165618 7.236189 2.525482 5.645530 6.256473 41 H 4.125829 4.411719 4.937679 10.680914 4.472335 42 H 7.024622 6.025578 8.283567 14.883947 6.960948 43 H 6.651558 5.946616 7.440750 14.657067 6.869543 44 H 3.262687 3.968793 4.036910 10.875114 4.124943 45 H 2.522485 4.196085 2.737462 9.113460 3.756095 46 H 5.645150 6.910155 3.002194 9.651552 6.643136 47 H 6.656291 7.875475 3.486560 10.576383 7.732313 48 H 6.074641 6.861046 4.184814 11.331502 6.938789 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346073 1.553554 0.000000 14 C 4.760563 2.549272 1.563836 0.000000 15 C 5.839180 3.921329 2.560272 1.535517 0.000000 16 C 5.443039 2.968037 2.521209 1.506480 2.487522 17 C 7.220741 4.774862 4.810205 3.917145 4.683996 18 C 6.668288 4.355235 4.256207 3.668885 4.359689 19 C 10.330051 8.891787 8.888858 8.909354 9.277163 20 C 7.372369 5.318699 5.261167 4.931389 5.495130 21 C 8.340890 6.338553 6.491832 6.137526 6.787129 22 C 9.211731 7.410128 7.553872 7.333996 7.902574 23 C 9.215265 7.603537 7.587598 7.528083 7.942588 24 C 8.348276 6.779857 6.569652 6.589184 6.879291 25 C 7.384116 5.594685 5.322116 5.229815 5.568194 26 C 3.218326 2.512413 1.526217 2.538100 3.003515 27 C 3.605834 3.567765 2.533155 3.629264 3.682334 28 C 4.237442 4.702536 3.806447 4.778963 4.684981 29 C 4.539619 5.064387 4.351027 5.133806 5.126141 30 C 4.232405 4.383420 3.849073 4.427622 4.658824 31 C 3.575456 3.107891 2.562995 3.125093 3.625039 32 H 3.131900 4.461699 5.200890 6.636400 7.615733 33 H 1.080477 2.854902 3.538967 4.812993 5.838232 34 H 4.374890 2.655334 1.924543 2.488026 3.075802 35 H 4.872742 2.750056 2.166477 1.092111 2.154495 36 H 8.144680 5.732854 5.869224 4.953816 5.683913 37 H 8.578970 6.487845 6.781059 6.303464 7.067086 38 H 10.039344 8.262408 8.510236 8.263374 8.882976 39 H 8.601929 7.243127 6.914379 7.064436 7.216365 40 H 6.851777 5.129275 4.619252 4.608384 4.789526 41 H 3.912936 3.807866 2.725419 3.871173 3.833177 42 H 5.363105 6.108967 5.433881 6.185457 6.094001 43 H 4.887181 5.066496 4.698358 5.102197 5.371849 44 H 2.733672 1.090367 2.190348 2.807894 4.226825 45 H 3.309032 1.090314 2.180516 2.761916 4.198675 46 H 6.023472 4.220529 2.781797 2.169516 1.092033 47 H 6.795336 4.715383 3.510903 2.171526 1.092348 48 H 5.800470 4.242379 2.824861 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613660 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716932 3.034775 2.503546 3.719584 1.400250 22 C 5.972914 4.411629 3.775461 2.453549 2.420880 23 C 6.316440 5.202716 4.266763 1.435436 2.792161 24 C 5.538485 4.939348 3.764799 2.453792 2.421012 25 C 4.155873 3.756632 2.486852 3.720107 1.399863 26 C 3.866640 6.243129 5.748589 10.258954 6.749644 27 C 4.882213 7.240925 6.555028 10.498503 7.364173 28 C 6.137885 8.534789 7.909064 11.834357 8.745693 29 C 6.585738 8.991412 8.551384 12.879878 9.539345 30 C 5.874187 8.214122 7.955367 12.694199 9.079974 31 C 4.527787 6.848299 6.598245 11.451453 7.747379 32 H 6.812197 8.021468 7.119198 8.896390 7.199161 33 H 5.697743 7.609015 7.193437 11.235106 8.049810 34 H 2.452975 4.195272 3.175513 7.072089 3.772360 35 H 2.120051 4.267312 4.329120 9.790056 5.699091 36 H 3.489708 1.079779 2.208781 6.611400 2.940069 37 H 4.822887 2.753568 2.729225 4.584742 2.161139 38 H 6.859514 5.077128 4.648611 2.675374 3.403673 39 H 6.179928 5.875685 4.633380 2.675760 3.403981 40 H 3.778663 4.023019 2.686509 4.593601 2.150938 41 H 4.904130 7.143521 6.283574 9.740591 6.905657 42 H 7.650926 10.059221 9.629226 13.898533 10.611245 43 H 6.517783 8.773194 8.654892 13.585949 9.854575 44 H 3.356303 5.095646 4.951242 9.788011 6.059505 45 H 2.579469 3.930849 3.509033 8.030019 4.423383 46 H 2.771819 4.805823 4.202425 8.590557 5.102892 47 H 2.697428 4.501070 4.416721 9.468497 5.611698 48 H 3.440356 5.716487 5.412508 10.249721 6.538507 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005926 9.042510 8.998192 7.904911 6.702724 27 C 8.678997 9.581278 9.337833 8.132053 7.056871 28 C 10.062195 10.964581 10.698352 9.472425 8.421657 29 C 10.818389 11.820462 11.681103 10.510638 9.378370 30 C 10.293834 11.396452 11.419683 10.343319 9.121425 31 C 8.937341 10.064395 10.147806 9.122076 7.867778 32 H 7.957413 8.391076 8.115348 7.366484 6.878163 33 H 9.046911 10.005303 10.067720 9.183031 8.135560 34 H 5.091749 5.978413 5.818383 4.709315 3.526917 35 H 6.793383 8.061474 8.385724 7.534696 6.162449 36 H 2.942639 4.261986 5.272404 5.281508 4.281308 37 H 1.084397 2.133401 3.385690 3.873406 3.401982 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239166 9.026519 8.651137 7.392616 6.419275 42 H 11.896390 12.887318 12.719954 11.529842 10.419501 43 H 11.021436 12.176227 12.282812 11.252784 9.998150 44 H 6.996812 8.149169 8.469545 7.717651 6.493482 45 H 5.341688 6.429147 6.724715 6.024362 4.851614 46 H 6.461634 7.448787 7.319163 6.159496 4.928012 47 H 6.817030 7.974608 8.117495 7.145010 5.828638 48 H 7.844131 8.946274 8.938113 7.824722 6.542639 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825211 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559782 5.492764 6.270220 7.037621 7.091081 33 H 3.049869 3.543666 3.918462 3.899922 3.446006 34 H 3.196770 3.609145 4.993485 5.876982 5.634934 35 H 2.758453 4.040157 4.998692 5.055746 4.099512 36 H 7.296777 8.316117 9.604948 10.031205 9.209436 37 H 8.304590 9.118372 10.487193 11.129010 10.480126 38 H 10.013829 10.597410 11.981593 12.807345 12.337615 39 H 8.131981 8.174688 9.462008 10.593021 10.567325 40 H 5.898317 6.137672 7.480723 8.486330 8.320402 41 H 2.146037 1.081635 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752672 3.992912 4.928473 4.987737 4.059058 45 H 3.461356 4.469132 5.690056 6.121647 5.430989 46 H 3.332398 3.678429 4.770657 5.476095 5.248258 47 H 4.010173 4.743006 5.666723 5.989916 5.425469 48 H 2.668752 3.205895 3.956667 4.270892 3.875549 31 32 33 34 35 31 C 0.000000 32 H 6.399845 0.000000 33 H 2.983888 4.162719 0.000000 34 H 4.434773 5.025369 4.939895 0.000000 35 H 2.823869 7.125630 4.717928 3.490890 0.000000 36 H 7.845958 8.835552 8.537818 5.235504 5.212383 37 H 9.101469 8.415139 9.218502 5.622219 6.806278 38 H 10.990920 9.137543 10.837009 6.999129 8.928241 39 H 9.422553 7.414385 9.463263 4.995959 8.072190 40 H 7.124769 6.525216 7.563401 2.752397 5.623864 41 H 3.367021 5.154708 4.126676 3.169561 4.522646 42 H 3.386795 7.796046 4.661919 6.930398 6.063029 43 H 2.135603 7.883636 3.961799 6.556505 4.572212 44 H 2.821685 5.161010 2.696166 3.633693 2.562626 45 H 4.113859 4.605391 3.796691 2.539870 3.070319 46 H 4.258925 7.389846 6.180223 2.647836 3.061402 47 H 4.432645 8.586486 6.758217 3.889003 2.512479 48 H 3.076713 7.833344 5.640796 3.742859 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726906 2.457379 0.000000 39 H 6.291867 4.957346 4.303481 0.000000 40 H 4.747489 4.298105 4.956559 2.472107 0.000000 41 H 8.219257 8.790048 10.064962 7.332763 5.455375 42 H 11.095131 12.212080 13.878708 11.571458 9.507757 43 H 9.719460 11.124033 13.085625 11.529183 9.238645 44 H 5.985730 7.000165 8.945352 8.242365 6.075963 45 H 4.836361 5.447352 7.241144 6.598931 4.561343 46 H 5.816686 6.899124 8.475727 6.380745 4.040663 47 H 5.393042 7.007446 8.908431 7.556016 5.157820 48 H 6.714307 8.125842 9.936774 8.085752 5.700210 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475722 5.984688 4.538853 0.000000 45 H 4.538490 7.176814 6.087551 1.771950 0.000000 46 H 3.518052 6.435965 6.082682 4.762073 4.411334 47 H 4.911890 6.909363 6.005885 4.906855 4.853029 48 H 3.563919 5.172120 4.573729 4.424109 4.756267 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319102 0.0729727 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4757314541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4332752045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000029 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3659 3554. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2847 2398. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000006 0.000001866 0.000001161 2 9 0.000000588 0.000001758 0.000001236 3 9 -0.000001352 -0.000000627 -0.000000863 4 8 -0.000000214 -0.000000749 0.000000245 5 7 0.000001575 -0.000000008 0.000000010 6 7 0.000002051 -0.000001413 -0.000000365 7 7 0.000002131 -0.000001136 -0.000000241 8 7 -0.000000602 0.000000554 0.000000199 9 7 -0.000000176 -0.000002998 -0.000002060 10 6 0.000001941 -0.000001859 -0.000000593 11 6 0.000001710 -0.000000985 -0.000000046 12 6 0.000000726 0.000000032 0.000000431 13 6 -0.000000332 0.000000940 0.000000071 14 6 -0.000000555 0.000001349 0.000000774 15 6 -0.000001763 0.000001610 0.000000555 16 6 0.000000016 0.000000986 0.000000739 17 6 0.000000018 0.000001185 0.000000827 18 6 0.000000079 0.000000515 0.000000110 19 6 0.000000133 -0.000002695 -0.000001397 20 6 -0.000000120 -0.000000283 -0.000000086 21 6 0.000000414 -0.000000366 -0.000000096 22 6 0.000000431 -0.000000998 -0.000000531 23 6 -0.000000185 -0.000001661 -0.000001185 24 6 -0.000000644 -0.000001712 -0.000001364 25 6 -0.000000380 -0.000001105 -0.000000849 26 6 -0.000000404 0.000000618 0.000000281 27 6 -0.000000653 -0.000000117 -0.000000470 28 6 -0.000001436 0.000000078 0.000000218 29 6 -0.000000788 0.000000816 0.000000048 30 6 -0.000000169 0.000001350 0.000000762 31 6 -0.000000324 0.000001269 0.000000886 32 1 0.000002322 -0.000002389 -0.000001051 33 1 0.000001792 0.000000047 0.000000352 34 1 -0.000000341 -0.000000252 -0.000000512 35 1 -0.000000350 0.000001778 0.000001069 36 1 0.000000519 0.000001450 0.000001059 37 1 0.000000987 0.000000150 0.000000336 38 1 0.000000892 -0.000001070 -0.000000452 39 1 -0.000000980 -0.000002289 -0.000001670 40 1 -0.000001001 -0.000001001 -0.000000782 41 1 -0.000001140 -0.000000551 -0.000000685 42 1 -0.000001039 0.000000821 0.000000332 43 1 -0.000000102 0.000001934 0.000001194 44 1 0.000001364 0.000000826 0.000000800 45 1 0.000001271 0.000000302 0.000000404 46 1 -0.000001986 0.000000721 0.000000032 47 1 -0.000002011 0.000001889 0.000000715 48 1 -0.000001909 0.000001421 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002998 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 0.000000530 RMS 0.000000098 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= 6.73D-11 DEPred=-1.92D-11 R=-3.51D+00 Trust test=-3.51D+00 RLast= 5.88D-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 --- 0.00288 0.00296 0.00421 0.00533 0.00850 Eigenvalues --- 0.00999 0.01203 0.01430 0.01621 0.01806 Eigenvalues --- 0.01916 0.02037 0.02101 0.02120 0.02152 Eigenvalues --- 0.02161 0.02172 0.02202 0.02207 0.02211 Eigenvalues --- 0.02218 0.02239 0.02242 0.02248 0.02259 Eigenvalues --- 0.02274 0.02292 0.02306 0.02464 0.02489 Eigenvalues --- 0.02773 0.02812 0.03389 0.03847 0.04354 Eigenvalues --- 0.04753 0.05125 0.05389 0.05550 0.05649 Eigenvalues --- 0.05835 0.06040 0.06480 0.06854 0.07099 Eigenvalues --- 0.08309 0.08421 0.09442 0.09986 0.12632 Eigenvalues --- 0.15092 0.15396 0.15885 0.15935 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16020 0.16038 0.16353 0.17071 0.18176 Eigenvalues --- 0.19398 0.19444 0.21502 0.21995 0.22287 Eigenvalues --- 0.22936 0.22953 0.23407 0.23723 0.24105 Eigenvalues --- 0.24670 0.24735 0.24844 0.24993 0.25052 Eigenvalues --- 0.25149 0.25483 0.25872 0.26481 0.27060 Eigenvalues --- 0.27473 0.28946 0.29559 0.30263 0.30910 Eigenvalues --- 0.32833 0.34266 0.34529 0.34579 0.34641 Eigenvalues --- 0.34683 0.34846 0.34975 0.35234 0.35403 Eigenvalues --- 0.35501 0.35523 0.35568 0.35600 0.35611 Eigenvalues --- 0.35795 0.35896 0.36024 0.36484 0.37461 Eigenvalues --- 0.39276 0.40310 0.41107 0.42138 0.42576 Eigenvalues --- 0.42947 0.43584 0.44758 0.45868 0.46281 Eigenvalues --- 0.46787 0.47035 0.47130 0.47650 0.47817 Eigenvalues --- 0.48191 0.48645 0.49469 0.50783 0.52105 Eigenvalues --- 0.53141 0.53398 0.54244 0.55888 0.59634 Eigenvalues --- 0.63437 0.66672 1.28481 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: 0.34847 0.33120 0.21667 0.00528 0.09837 Iteration 1 RMS(Cart)= 0.00000938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26449 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94998 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00507 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06780 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58257 0.00000 0.00001 0.00000 0.00001 -1.58256 D15 2.55899 0.00000 0.00001 0.00000 0.00001 2.55900 D16 0.51529 0.00000 0.00001 0.00000 0.00001 0.51530 D17 1.48604 0.00000 0.00001 0.00000 0.00000 1.48604 D18 -0.65559 0.00000 0.00001 0.00000 0.00000 -0.65558 D19 -2.69929 0.00000 0.00001 0.00000 0.00000 -2.69928 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95274 0.00000 0.00000 0.00000 0.00000 0.95274 D31 3.07487 0.00000 0.00000 0.00000 0.00000 3.07487 D32 -1.09200 0.00000 0.00000 0.00000 0.00000 -1.09200 D33 3.07683 0.00000 0.00000 0.00000 0.00000 3.07683 D34 -1.08422 0.00000 0.00000 0.00000 0.00000 -1.08422 D35 1.03209 0.00000 0.00000 0.00000 0.00000 1.03209 D36 -1.11121 0.00000 0.00000 0.00000 0.00000 -1.11120 D37 1.01093 0.00000 0.00000 0.00000 0.00000 1.01093 D38 3.12724 0.00000 0.00000 0.00000 0.00000 3.12724 D39 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D40 1.08947 0.00000 0.00000 0.00000 0.00000 1.08947 D41 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13059 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02309 0.00000 0.00000 0.00000 0.00000 -1.02309 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36965 0.00000 0.00001 0.00000 0.00001 2.36966 D64 -0.78753 0.00000 0.00001 0.00000 0.00001 -0.78752 D65 -1.76459 0.00000 0.00001 0.00000 0.00001 -1.76458 D66 1.36142 0.00000 0.00001 0.00000 0.00001 1.36142 D67 0.30963 0.00000 0.00001 0.00000 0.00001 0.30963 D68 -2.84755 0.00000 0.00001 0.00000 0.00001 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 -0.00001 0.00000 -0.00001 2.83195 D74 -0.30742 0.00000 -0.00001 0.00000 -0.00001 -0.30743 D75 -0.32083 0.00000 -0.00001 0.00000 -0.00001 -0.32084 D76 2.82298 0.00000 -0.00001 0.00000 -0.00001 2.82297 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.050386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927730 6.677284 2 9 0 -2.006952 10.812351 2.835645 3 9 0 2.412130 9.469364 -0.000033 4 8 0 1.072990 8.393423 4.471295 5 7 0 1.117224 11.169767 5.084394 6 7 0 2.151851 10.906621 5.914559 7 7 0 2.699474 12.551063 4.462250 8 7 0 -0.511397 7.358172 6.486237 9 7 0 3.789801 4.281811 11.978545 10 6 0 3.071502 11.759482 5.502956 11 6 0 1.463878 12.145467 4.227281 12 6 0 -0.104881 10.396150 5.145342 13 6 0 -0.064470 9.169024 4.193472 14 6 0 -1.365198 8.319465 4.372189 15 6 0 -1.373782 7.104266 3.433558 16 6 0 -1.499397 7.859324 5.800385 17 6 0 -2.209264 7.235676 8.040564 18 6 0 -0.890955 7.007090 7.765342 19 6 0 2.997845 4.744171 11.268400 20 6 0 0.109673 6.428939 8.681397 21 6 0 -0.108383 6.398443 10.064228 22 6 0 0.832837 5.843585 10.916358 23 6 0 2.017500 5.316107 10.389601 24 6 0 2.251247 5.348825 9.010508 25 6 0 1.300563 5.902512 8.167324 26 6 0 0.062505 9.652370 2.751393 27 6 0 1.188036 9.325419 1.997192 28 6 0 1.313336 9.799624 0.701620 29 6 0 0.353039 10.600213 0.105830 30 6 0 -0.775508 10.932547 0.846866 31 6 0 -0.899199 10.457735 2.141304 32 1 0 4.042630 11.816832 5.973945 33 1 0 0.794293 12.524891 3.468913 34 1 0 0.904591 7.946437 5.320444 35 1 0 -2.219785 8.957070 4.135870 36 1 0 -2.757781 7.022071 8.945785 37 1 0 -1.011539 6.825594 10.485854 38 1 0 0.658265 5.825450 11.985915 39 1 0 3.169941 4.940293 8.605392 40 1 0 1.475362 5.924153 7.098166 41 1 0 1.961329 8.705383 2.430211 42 1 0 0.485554 10.953733 -0.909405 43 1 0 -1.558820 11.555824 0.432532 44 1 0 -0.946240 11.045147 4.900765 45 1 0 -0.210229 10.061455 6.177652 46 1 0 -0.494627 6.482321 3.614687 47 1 0 -2.270406 6.502935 3.599959 48 1 0 -1.365051 7.426679 2.389986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904215 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649162 4.244126 4.789961 0.000000 5 N 5.471855 3.865889 5.515393 2.843578 0.000000 6 N 5.993662 5.175350 6.092279 3.092429 1.352358 7 N 7.660593 5.274411 5.430599 4.464471 2.190561 8 N 2.553183 5.243555 7.421310 2.764420 4.375595 9 N 9.348855 12.642900 13.126119 8.980268 10.105242 10 C 7.268996 5.813974 5.996858 4.048299 2.083785 11 C 6.607168 3.969951 5.092239 3.780234 1.344173 12 C 4.096412 3.020894 5.802513 2.419222 1.447666 13 C 4.035570 2.884000 4.879471 1.404478 2.488598 14 C 2.848917 2.997882 5.891248 2.441322 3.846281 15 C 3.717713 3.808976 5.631728 2.953899 5.045659 16 C 1.733256 4.215171 7.178936 2.944303 4.279998 17 C 1.718009 6.318601 9.539279 4.985303 5.939826 18 C 2.539609 6.326719 8.790575 4.077958 5.343047 19 C 8.191605 11.531789 12.233074 7.951273 9.114108 20 C 3.986074 7.607050 9.482232 4.744695 6.035647 21 C 4.704309 8.679836 10.820023 6.054459 7.004740 22 C 6.078623 9.902069 11.610686 6.935285 7.903221 23 C 6.760618 10.171881 11.195971 6.737085 7.951167 24 C 6.292514 9.279618 9.909318 5.591272 7.112225 25 C 4.975493 7.966993 8.981299 4.462853 6.105903 26 C 5.265215 2.373880 3.622785 2.358833 2.976209 27 C 6.429387 3.622419 2.346920 2.646326 3.596867 28 C 7.599750 4.074800 1.344893 4.030586 4.596136 29 C 7.843562 3.614754 2.351570 4.944243 5.068972 30 C 6.923837 2.342252 3.608209 4.795892 4.647080 31 C 5.599966 1.354613 4.065354 3.685075 3.637957 32 H 8.069600 6.888785 6.622504 4.774562 3.125379 33 H 6.765379 3.343769 4.897676 4.260454 2.133172 34 H 4.126958 4.781713 5.735805 0.974274 3.238949 35 H 2.848865 2.275511 6.230793 3.357466 4.114773 36 H 2.453893 7.229369 10.618139 6.047849 6.865085 37 H 4.432346 8.683938 11.343054 6.555782 7.251155 38 H 6.777324 10.756393 12.649787 7.952106 8.740901 39 H 7.114982 9.724777 9.753979 5.780318 7.444289 40 H 4.914957 7.361391 7.989398 3.627623 5.630276 41 H 6.571662 4.511202 2.587079 2.247774 3.718924 42 H 8.877735 4.500886 2.596537 5.987671 6.030863 43 H 7.363191 2.555098 4.506536 5.765311 5.380527 44 H 4.130753 2.333243 6.146508 3.360562 2.075363 45 H 3.541985 3.867955 6.737294 2.709360 2.045898 46 H 4.208333 4.652224 5.517052 2.616011 5.170131 47 H 3.467271 4.384593 6.609523 3.938461 5.954739 48 H 4.613227 3.474683 4.914453 3.348207 5.237579 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473388 6.432133 0.000000 9 N 9.129234 11.227824 7.624286 0.000000 10 C 1.320055 1.359439 5.759820 9.917901 0.000000 11 C 2.203396 1.321520 5.650026 11.284019 2.088249 12 C 2.438260 3.602037 3.345530 9.962246 3.475049 13 C 3.300525 4.376051 2.955622 9.967327 4.273118 14 C 4.630541 5.868227 2.474320 10.036598 5.726836 15 C 5.748335 6.878751 3.182299 10.375241 6.761212 16 C 4.757170 6.436889 1.302955 8.885036 6.016046 17 C 6.084000 8.071764 2.305144 7.760269 7.402078 18 C 5.281137 7.384933 1.379649 6.862047 6.588223 19 C 8.207016 10.361480 6.482041 1.159860 9.080769 20 C 5.645841 7.873289 2.463316 5.387456 6.876743 21 C 6.530856 8.781853 3.726327 4.831209 7.723833 22 C 7.238240 9.493688 4.871027 3.508705 8.325525 23 C 7.162255 9.377802 5.079527 2.595296 8.155200 24 C 6.362694 8.529935 4.247543 3.509260 7.353384 25 C 5.553445 7.738718 2.868483 4.832016 6.673767 26 C 3.993010 4.275869 4.420608 11.308225 4.589671 27 C 4.333002 4.331944 5.187453 11.481924 4.665028 28 C 5.394746 4.861495 6.538512 12.796412 5.475857 29 C 6.088592 5.318832 7.208861 13.881459 6.153285 30 C 5.852488 5.269354 6.681948 13.747312 6.096103 31 C 4.873177 4.766472 5.351274 12.525975 5.362995 32 H 2.099298 2.151369 6.393844 9.638240 1.080838 33 H 3.231555 2.148748 6.124056 12.220281 3.147835 34 H 3.266699 5.016043 1.926175 8.129220 4.389547 35 H 5.106436 6.101018 3.316518 10.930723 6.141673 36 H 6.955757 8.969586 3.347922 7.718645 8.262970 37 H 6.896272 9.101452 4.065799 5.634876 8.114416 38 H 8.056703 10.295919 5.827846 3.491331 9.114011 39 H 6.623758 8.678179 4.887659 3.492274 7.492405 40 H 5.165612 7.236189 2.525485 5.645530 6.256470 41 H 4.125825 4.411723 4.937681 10.680916 4.472333 42 H 7.024617 6.025577 8.283568 14.883945 6.960943 43 H 6.651554 5.946612 7.440748 14.657060 6.869538 44 H 3.262689 3.968792 4.036905 10.875098 4.124943 45 H 2.522488 4.196085 2.737456 9.113444 3.756097 46 H 5.645148 6.910157 3.002199 9.651564 6.643136 47 H 6.656289 7.875475 3.486566 10.576398 7.732313 48 H 6.074637 6.861046 4.184817 11.331511 6.938787 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346073 1.553553 0.000000 14 C 4.760563 2.549271 1.563836 0.000000 15 C 5.839180 3.921328 2.560272 1.535517 0.000000 16 C 5.443039 2.968037 2.521210 1.506480 2.487521 17 C 7.220744 4.774865 4.810207 3.917145 4.683994 18 C 6.668286 4.355232 4.256206 3.668886 4.359692 19 C 10.330034 8.891773 8.888853 8.909355 9.277172 20 C 7.372361 5.318692 5.261165 4.931389 5.495135 21 C 8.340877 6.338542 6.491827 6.137525 6.787135 22 C 9.211714 7.410114 7.553867 7.333995 7.902580 23 C 9.215250 7.603525 7.587594 7.528084 7.942596 24 C 8.348266 6.779848 6.569650 6.589186 6.879300 25 C 7.384111 5.594679 5.322116 5.229817 5.568202 26 C 3.218327 2.512413 1.526217 2.538100 3.003515 27 C 3.605837 3.567765 2.533156 3.629264 3.682334 28 C 4.237444 4.702536 3.806447 4.778964 4.684981 29 C 4.539619 5.064387 4.351027 5.133806 5.126142 30 C 4.232403 4.383418 3.849073 4.427622 4.658824 31 C 3.575454 3.107889 2.562995 3.125092 3.625039 32 H 3.131900 4.461700 5.200889 6.636399 7.615731 33 H 1.080477 2.854902 3.538969 4.812994 5.838234 34 H 4.374890 2.655333 1.924543 2.488027 3.075805 35 H 4.872741 2.750055 2.166477 1.092111 2.154495 36 H 8.144684 5.732858 5.869226 4.953817 5.683912 37 H 8.578956 6.487833 6.781053 6.303462 7.067090 38 H 10.039324 8.262392 8.510229 8.263373 8.882983 39 H 8.601921 7.243120 6.914378 7.064439 7.216375 40 H 6.851777 5.129273 4.619255 4.608389 4.789534 41 H 3.912940 3.807867 2.725420 3.871174 3.833177 42 H 5.363105 6.108966 5.433881 6.185457 6.094002 43 H 4.887178 5.066494 4.698358 5.102196 5.371850 44 H 2.733670 1.090367 2.190347 2.807893 4.226823 45 H 3.309032 1.090314 2.180516 2.761916 4.198675 46 H 6.023474 4.220529 2.781798 2.169516 1.092033 47 H 6.795335 4.715383 3.510903 2.171526 1.092348 48 H 5.800470 4.242379 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613660 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716931 3.034777 2.503546 3.719584 1.400250 22 C 5.972914 4.411631 3.775461 2.453549 2.420880 23 C 6.316440 5.202716 4.266763 1.435436 2.792161 24 C 5.538486 4.939347 3.764799 2.453792 2.421012 25 C 4.155874 3.756631 2.486852 3.720107 1.399863 26 C 3.866640 6.243130 5.748589 10.258950 6.749643 27 C 4.882214 7.240927 6.555030 10.498503 7.364174 28 C 6.137886 8.534790 7.909065 11.834358 8.745694 29 C 6.585738 8.991413 8.551385 12.879876 9.539345 30 C 5.874186 8.214122 7.955366 12.694194 9.079973 31 C 4.527787 6.848299 6.598244 11.451448 7.747376 32 H 6.812198 8.021476 7.119198 8.896368 7.199155 33 H 5.697744 7.609017 7.193434 11.235090 8.049803 34 H 2.452976 4.195274 3.175513 7.072086 3.772359 35 H 2.120051 4.267311 4.329120 9.790055 5.699090 36 H 3.489708 1.079779 2.208780 6.611400 2.940068 37 H 4.822886 2.753571 2.729225 4.584743 2.161139 38 H 6.859513 5.077130 4.648611 2.675375 3.403673 39 H 6.179929 5.875684 4.633380 2.675760 3.403981 40 H 3.778665 4.023018 2.686509 4.593601 2.150938 41 H 4.904132 7.143525 6.283577 9.740593 6.905660 42 H 7.650927 10.059222 9.629226 13.898533 10.611245 43 H 6.517783 8.773193 8.654891 13.585943 9.854572 44 H 3.356303 5.095649 4.951239 9.787997 6.059497 45 H 2.579470 3.930853 3.509030 8.030003 4.423374 46 H 2.771819 4.805821 4.202427 8.590568 5.102899 47 H 2.697429 4.501069 4.416726 9.468511 5.611707 48 H 3.440357 5.716486 5.412511 10.249729 6.538512 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005922 9.042506 8.998189 7.904910 6.702725 27 C 8.678995 9.581277 9.337833 8.132055 7.056875 28 C 10.062194 10.964579 10.698352 9.472429 8.421661 29 C 10.818386 11.820458 11.681102 10.510640 9.378373 30 C 10.293829 11.396446 11.419679 10.343319 9.121427 31 C 8.937335 10.064388 10.147801 9.122074 7.867778 32 H 7.957402 8.391060 8.115330 7.366470 6.878155 33 H 9.046898 10.005287 10.067707 9.183023 8.135556 34 H 5.091746 5.978410 5.818380 4.709314 3.526917 35 H 6.793380 8.061471 8.385723 7.534697 6.162450 36 H 2.942641 4.261987 5.272403 5.281506 4.281305 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239168 9.026520 8.651140 7.392620 6.419280 42 H 11.896387 12.887315 12.719953 11.529845 10.419504 43 H 11.021429 12.176219 12.282807 11.252783 9.998150 44 H 6.996800 8.149155 8.469532 7.717642 6.493476 45 H 5.341675 6.429132 6.724701 6.024352 4.851607 46 H 6.461640 7.448795 7.319173 6.159507 4.928021 47 H 6.817039 7.974619 8.117508 7.145023 5.828649 48 H 7.844136 8.946280 8.938121 7.824730 6.542646 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559778 5.492760 6.270214 7.037615 7.091076 33 H 3.049873 3.543673 3.918469 3.899926 3.446007 34 H 3.196770 3.609147 4.993487 5.876984 5.634935 35 H 2.758454 4.040158 4.998692 5.055746 4.099512 36 H 7.296779 8.316119 9.604950 10.031207 9.209436 37 H 8.304585 9.118369 10.487190 11.129004 10.480118 38 H 10.013822 10.597407 11.981589 12.807339 12.337607 39 H 8.131982 8.174693 9.462014 10.593026 10.567327 40 H 5.898322 6.137679 7.480730 8.486337 8.320407 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162204 1.083386 44 H 2.752671 3.992911 4.928472 4.987734 4.059055 45 H 3.461356 4.469133 5.690056 6.121647 5.430988 46 H 3.332399 3.678431 4.770659 5.476098 5.248260 47 H 4.010172 4.743006 5.666722 5.989916 5.425469 48 H 2.668751 3.205894 3.956666 4.270892 3.875550 31 32 33 34 35 31 C 0.000000 32 H 6.399840 0.000000 33 H 2.983889 4.162719 0.000000 34 H 4.434773 5.025366 4.939897 0.000000 35 H 2.823869 7.125629 4.717928 3.490891 0.000000 36 H 7.845959 8.835562 8.537821 5.235506 5.212383 37 H 9.101461 8.415129 9.218486 5.622215 6.806273 38 H 10.990910 9.137524 10.836989 6.999125 8.928237 39 H 9.422553 7.414370 9.463258 4.995958 8.072192 40 H 7.124773 6.525212 7.563403 2.752400 5.623868 41 H 3.367021 5.154704 4.126684 3.169565 4.522647 42 H 3.386795 7.796040 4.661923 6.930400 6.063029 43 H 2.135603 7.883630 3.961798 6.556505 4.572211 44 H 2.821682 5.161011 2.696163 3.633692 2.562625 45 H 4.113858 4.605394 3.796690 2.539868 3.070318 46 H 4.258926 7.389845 6.180228 2.647840 3.061403 47 H 4.432644 8.586485 6.758218 3.889007 2.512478 48 H 3.076713 7.833340 5.640799 3.742861 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336617 0.000000 38 H 4.726908 2.457379 0.000000 39 H 6.291865 4.957346 4.303482 0.000000 40 H 4.747486 4.298105 4.956559 2.472107 0.000000 41 H 8.219260 8.790048 10.064962 7.332769 5.455383 42 H 11.095132 12.212074 13.878702 11.571463 9.507764 43 H 9.719460 11.124023 13.085614 11.529184 9.238650 44 H 5.985734 7.000151 8.945335 8.242358 6.075961 45 H 4.836366 5.447339 7.241127 6.598922 4.561340 46 H 5.816683 6.899129 8.475736 6.380757 4.040673 47 H 5.393040 7.007454 8.908442 7.556030 5.157830 48 H 6.714306 8.125845 9.936779 8.085762 5.700218 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475723 5.984686 4.538849 0.000000 45 H 4.538492 7.176814 6.087549 1.771950 0.000000 46 H 3.518054 6.435968 6.082684 4.762073 4.411334 47 H 4.911891 6.909362 6.005884 4.906853 4.853030 48 H 3.563917 5.172121 4.573731 4.424108 4.756267 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319102 0.0729728 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4759400532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334838058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000018 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2953 902. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000086 0.000001977 0.000001255 2 9 0.000000445 0.000001839 0.000001230 3 9 -0.000001532 -0.000000554 -0.000000718 4 8 -0.000000409 -0.000000422 -0.000000209 5 7 0.000001656 -0.000000502 -0.000000081 6 7 0.000001639 -0.000001059 -0.000000213 7 7 0.000002249 -0.000001486 -0.000000541 8 7 -0.000000417 0.000000322 0.000000195 9 7 -0.000000090 -0.000003150 -0.000001971 10 6 0.000001986 -0.000001699 -0.000000531 11 6 0.000001725 -0.000000555 0.000000134 12 6 0.000000986 0.000000276 0.000000441 13 6 -0.000000135 0.000000587 0.000000242 14 6 -0.000000590 0.000001197 0.000000641 15 6 -0.000001741 0.000001449 0.000000496 16 6 -0.000000185 0.000001080 0.000000695 17 6 0.000000147 0.000001299 0.000000914 18 6 0.000000014 0.000000488 0.000000105 19 6 -0.000000165 -0.000002422 -0.000001669 20 6 -0.000000073 -0.000000296 -0.000000202 21 6 0.000000461 -0.000000373 -0.000000063 22 6 0.000000465 -0.000001127 -0.000000583 23 6 -0.000000020 -0.000001801 -0.000001111 24 6 -0.000000606 -0.000001680 -0.000001169 25 6 -0.000000478 -0.000001000 -0.000000789 26 6 -0.000000317 0.000000569 0.000000261 27 6 -0.000000831 -0.000000047 -0.000000254 28 6 -0.000001137 0.000000042 -0.000000129 29 6 -0.000000827 0.000000765 0.000000216 30 6 -0.000000300 0.000001330 0.000000794 31 6 -0.000000169 0.000001234 0.000000767 32 1 0.000002290 -0.000002389 -0.000001003 33 1 0.000001789 -0.000000030 0.000000329 34 1 -0.000000422 -0.000000304 -0.000000357 35 1 -0.000000276 0.000001764 0.000001086 36 1 0.000000458 0.000001464 0.000001048 37 1 0.000000919 0.000000116 0.000000307 38 1 0.000000857 -0.000001151 -0.000000508 39 1 -0.000001003 -0.000002220 -0.000001651 40 1 -0.000000979 -0.000000926 -0.000000810 41 1 -0.000001095 -0.000000572 -0.000000620 42 1 -0.000001009 0.000000799 0.000000289 43 1 -0.000000099 0.000001897 0.000001178 44 1 0.000001374 0.000000853 0.000000867 45 1 0.000001273 0.000000268 0.000000412 46 1 -0.000002000 0.000000767 0.000000042 47 1 -0.000002008 0.000001906 0.000000741 48 1 -0.000001912 0.000001478 0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000081 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -5.82D-11 DEPred=-1.05D-11 R= 5.54D+00 Trust test= 5.54D+00 RLast= 3.32D-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 --- 0.00032 0.00329 0.00391 0.00590 0.00823 Eigenvalues --- 0.01042 0.01251 0.01532 0.01612 0.01807 Eigenvalues --- 0.01929 0.02009 0.02082 0.02103 0.02145 Eigenvalues --- 0.02167 0.02171 0.02201 0.02211 0.02213 Eigenvalues --- 0.02221 0.02232 0.02242 0.02244 0.02252 Eigenvalues --- 0.02268 0.02279 0.02295 0.02485 0.02497 Eigenvalues --- 0.02870 0.03326 0.03515 0.04270 0.04577 Eigenvalues --- 0.04696 0.05006 0.05498 0.05561 0.05659 Eigenvalues --- 0.05967 0.06342 0.06634 0.07212 0.08058 Eigenvalues --- 0.08378 0.08530 0.09137 0.09671 0.13032 Eigenvalues --- 0.14701 0.15479 0.15908 0.15974 0.15996 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16027 0.16069 0.16628 0.18197 0.18395 Eigenvalues --- 0.19120 0.19806 0.21710 0.21944 0.22340 Eigenvalues --- 0.22956 0.23031 0.23454 0.23850 0.24054 Eigenvalues --- 0.24458 0.24691 0.24889 0.24990 0.25057 Eigenvalues --- 0.25352 0.25627 0.25920 0.26741 0.27056 Eigenvalues --- 0.27761 0.29051 0.29486 0.30066 0.30385 Eigenvalues --- 0.31504 0.32752 0.34219 0.34572 0.34623 Eigenvalues --- 0.34639 0.34797 0.35001 0.35095 0.35387 Eigenvalues --- 0.35495 0.35515 0.35553 0.35577 0.35625 Eigenvalues --- 0.35658 0.35905 0.35933 0.36106 0.36575 Eigenvalues --- 0.38643 0.40461 0.40834 0.42112 0.42623 Eigenvalues --- 0.43149 0.43666 0.45407 0.45884 0.46643 Eigenvalues --- 0.46760 0.46986 0.47140 0.47315 0.47759 Eigenvalues --- 0.48084 0.48333 0.49953 0.51777 0.52546 Eigenvalues --- 0.53162 0.53873 0.54583 0.56789 0.59687 Eigenvalues --- 0.64514 0.66804 1.28299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.45964703D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.60470 0.47787 -0.08543 0.17564 -0.17277 Iteration 1 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26449 D6 -0.84895 0.00000 0.00000 0.00000 0.00001 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94998 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08668 D10 -0.00608 0.00000 0.00000 -0.00001 0.00000 -0.00609 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 -0.00001 -0.00001 -3.08133 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06780 D14 -1.58256 0.00000 -0.00001 -0.00001 -0.00002 -1.58258 D15 2.55900 0.00000 -0.00001 -0.00001 -0.00002 2.55898 D16 0.51530 0.00000 -0.00001 -0.00001 -0.00002 0.51528 D17 1.48604 0.00000 0.00000 -0.00001 -0.00002 1.48602 D18 -0.65558 0.00000 -0.00001 -0.00001 -0.00002 -0.65560 D19 -2.69928 0.00000 -0.00001 -0.00001 -0.00002 -2.69930 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00001 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95274 0.00000 0.00000 0.00000 -0.00001 0.95274 D31 3.07487 0.00000 0.00000 0.00000 -0.00001 3.07487 D32 -1.09200 0.00000 0.00000 0.00000 -0.00001 -1.09201 D33 3.07683 0.00000 0.00000 -0.00001 -0.00001 3.07682 D34 -1.08422 0.00000 0.00000 -0.00001 -0.00001 -1.08423 D35 1.03209 0.00000 0.00000 -0.00001 -0.00001 1.03208 D36 -1.11120 0.00000 0.00000 0.00000 0.00000 -1.11121 D37 1.01093 0.00000 0.00000 0.00000 0.00000 1.01092 D38 3.12724 0.00000 0.00000 0.00000 0.00000 3.12723 D39 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D40 1.08947 0.00000 0.00000 0.00000 0.00000 1.08947 D41 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13059 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02309 0.00000 0.00000 0.00000 0.00000 -1.02309 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06453 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00001 0.00000 1.00706 D55 3.10352 0.00000 0.00000 0.00001 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00001 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00001 0.00000 0.96494 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00001 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36966 0.00000 0.00000 0.00000 0.00000 2.36966 D64 -0.78752 0.00000 0.00000 0.00000 0.00000 -0.78752 D65 -1.76458 0.00000 0.00000 0.00000 0.00000 -1.76458 D66 1.36142 0.00000 0.00000 0.00000 0.00000 1.36142 D67 0.30963 0.00000 0.00000 0.00000 0.00000 0.30963 D68 -2.84754 0.00000 0.00000 0.00000 0.00000 -2.84755 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83195 0.00000 0.00001 0.00000 0.00001 2.83195 D74 -0.30743 0.00000 0.00001 0.00000 0.00001 -0.30742 D75 -0.32084 0.00000 0.00001 0.00000 0.00001 -0.32083 D76 2.82297 0.00000 0.00001 0.00000 0.00001 2.82298 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.186525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927735 6.677284 2 9 0 -2.006954 10.812352 2.835646 3 9 0 2.412123 9.469363 -0.000038 4 8 0 1.072988 8.393423 4.471293 5 7 0 1.117226 11.169761 5.084398 6 7 0 2.151840 10.906621 5.914581 7 7 0 2.699489 12.551046 4.462261 8 7 0 -0.511398 7.358170 6.486234 9 7 0 3.789809 4.281827 11.978545 10 6 0 3.071499 11.759474 5.502981 11 6 0 1.463897 12.145448 4.227277 12 6 0 -0.104883 10.396149 5.145340 13 6 0 -0.064473 9.169024 4.193469 14 6 0 -1.365200 8.319465 4.372187 15 6 0 -1.373785 7.104265 3.433557 16 6 0 -1.499399 7.859325 5.800383 17 6 0 -2.209263 7.235679 8.040563 18 6 0 -0.890955 7.007090 7.765339 19 6 0 2.997852 4.744183 11.268399 20 6 0 0.109673 6.428939 8.681394 21 6 0 -0.108385 6.398439 10.064225 22 6 0 0.832838 5.843584 10.916355 23 6 0 2.017505 5.316114 10.389599 24 6 0 2.251253 5.348836 9.010506 25 6 0 1.300567 5.902520 8.167322 26 6 0 0.062501 9.652369 2.751391 27 6 0 1.188031 9.325417 1.997188 28 6 0 1.313331 9.799625 0.701617 29 6 0 0.353035 10.600217 0.105829 30 6 0 -0.775510 10.932551 0.846867 31 6 0 -0.899202 10.457738 2.141305 32 1 0 4.042621 11.816828 5.973985 33 1 0 0.794324 12.524863 3.468893 34 1 0 0.904588 7.946433 5.320439 35 1 0 -2.219788 8.957070 4.135868 36 1 0 -2.757781 7.022078 8.945785 37 1 0 -1.011544 6.825583 10.485851 38 1 0 0.658263 5.825445 11.985912 39 1 0 3.169950 4.940311 8.605391 40 1 0 1.475368 5.924165 7.098165 41 1 0 1.961323 8.705379 2.430205 42 1 0 0.485549 10.953739 -0.909405 43 1 0 -1.558821 11.555831 0.432534 44 1 0 -0.946238 11.045151 4.900760 45 1 0 -0.210235 10.061453 6.177650 46 1 0 -0.494633 6.482317 3.614687 47 1 0 -2.270411 6.502936 3.599956 48 1 0 -1.365051 7.426677 2.389984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904211 0.000000 3 F 8.727972 5.419683 0.000000 4 O 4.649159 4.244126 4.789961 0.000000 5 N 5.471849 3.865893 5.515396 2.843573 0.000000 6 N 5.993647 5.175355 6.092304 3.092437 1.352358 7 N 7.660587 5.274423 5.430604 4.464461 2.190561 8 N 2.553182 5.243554 7.421310 2.764420 4.375590 9 N 9.348856 12.642896 13.126119 8.980266 10.105226 10 C 7.268983 5.813984 5.996883 4.048300 2.083785 11 C 6.607166 3.969961 5.092225 3.780217 1.344173 12 C 4.096407 3.020891 5.802513 2.419221 1.447667 13 C 4.035567 2.883998 4.879471 1.404478 2.488597 14 C 2.848916 2.997882 5.891247 2.441322 3.846280 15 C 3.717714 3.808978 5.631728 2.953899 5.045658 16 C 1.733255 4.215169 7.178935 2.944302 4.279994 17 C 1.718009 6.318598 9.539278 4.985302 5.939819 18 C 2.539609 6.326717 8.790574 4.077957 5.343040 19 C 8.191607 11.531786 12.233073 7.951271 9.114093 20 C 3.986075 7.607049 9.482232 4.744694 6.035639 21 C 4.704309 8.679836 10.820024 6.054460 7.004735 22 C 6.078623 9.902067 11.610687 6.935285 7.903213 23 C 6.760619 10.171878 11.195970 6.737083 7.951153 24 C 6.292516 9.279614 9.909315 5.591268 7.112209 25 C 4.975495 7.966990 8.981297 4.462849 6.105888 26 C 5.265213 2.373880 3.622785 2.358833 2.976213 27 C 6.429384 3.622419 2.346920 2.646327 3.596871 28 C 7.599748 4.074800 1.344893 4.030586 4.596139 29 C 7.843560 3.614754 2.351570 4.944244 5.068976 30 C 6.923835 2.342252 3.608209 4.795892 4.647083 31 C 5.599963 1.354613 4.065354 3.685074 3.637960 32 H 8.069584 6.888795 6.622542 4.774569 3.125379 33 H 6.765383 3.343778 4.897636 4.260429 2.133172 34 H 4.126956 4.781712 5.735805 0.974273 3.238947 35 H 2.848864 2.275510 6.230791 3.357466 4.114775 36 H 2.453893 7.229365 10.618138 6.047847 6.865076 37 H 4.432345 8.683940 11.343057 6.555785 7.251155 38 H 6.777324 10.756393 12.649789 7.952107 8.740895 39 H 7.114984 9.724771 9.753975 5.780312 7.444268 40 H 4.914960 7.361386 7.989394 3.627616 5.630258 41 H 6.571660 4.511203 2.587078 2.247776 3.718927 42 H 8.877733 4.500886 2.596537 5.987671 6.030866 43 H 7.363189 2.555099 4.506536 5.765311 5.380531 44 H 4.130754 2.333240 6.146504 3.360562 2.075364 45 H 3.541977 3.867950 6.737296 2.709361 2.045898 46 H 4.208332 4.652228 5.517057 2.616014 5.170132 47 H 3.467274 4.384592 6.609522 3.938462 5.954738 48 H 4.613229 3.474687 4.914450 3.348205 5.237580 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473380 6.432124 0.000000 9 N 9.129211 11.227791 7.624287 0.000000 10 C 1.320055 1.359439 5.759811 9.917868 0.000000 11 C 2.203395 1.321520 5.650018 11.283995 2.088249 12 C 2.438260 3.602038 3.345530 9.962242 3.475050 13 C 3.300533 4.376049 2.955622 9.967326 4.273123 14 C 4.630543 5.868227 2.474320 10.036599 5.726837 15 C 5.748341 6.878751 3.182298 10.375243 6.761216 16 C 4.757163 6.436883 1.302955 8.885037 6.016039 17 C 6.083982 8.071754 2.305143 7.760271 7.402060 18 C 5.281123 7.384921 1.379649 6.862048 6.588207 19 C 8.206995 10.361450 6.482042 1.159860 9.080737 20 C 5.645825 7.873272 2.463316 5.387457 6.876724 21 C 6.530841 8.781841 3.726328 4.831209 7.723815 22 C 7.238223 9.493670 4.871028 3.508705 8.325502 23 C 7.162234 9.377775 5.079527 2.595296 8.155171 24 C 6.362674 8.529904 4.247543 3.509261 7.353354 25 C 5.553426 7.738692 2.868483 4.832017 6.673742 26 C 3.993026 4.275875 4.420607 11.308223 4.589685 27 C 4.333024 4.331947 5.187452 11.481922 4.665048 28 C 5.394768 4.861501 6.538512 12.796411 5.475880 29 C 6.088610 5.318842 7.208861 13.881457 6.153306 30 C 5.852502 5.269366 6.681947 13.747310 6.096121 31 C 4.873189 4.766482 5.351273 12.525973 5.363008 32 H 2.099299 2.151369 6.393834 9.638200 1.080838 33 H 3.231555 2.148749 6.124049 12.220260 3.147835 34 H 3.266704 5.016034 1.926174 8.129219 4.389546 35 H 5.106437 6.101023 3.316519 10.930724 6.141677 36 H 6.955735 8.969574 3.347921 7.718649 8.262949 37 H 6.896259 9.101447 4.065800 5.634875 8.114402 38 H 8.056686 10.295903 5.827847 3.491331 9.113989 39 H 6.623736 8.678142 4.887658 3.492276 7.492372 40 H 5.165594 7.236160 2.525484 5.645531 6.256443 41 H 4.125850 4.411722 4.937681 10.680916 4.472353 42 H 7.024637 6.025588 8.283568 14.883944 6.960966 43 H 6.651565 5.946626 7.440748 14.657058 6.869554 44 H 3.262685 3.968794 4.036910 10.875097 4.124942 45 H 2.522481 4.196084 2.737455 9.113441 3.756093 46 H 5.645157 6.910156 3.002196 9.651565 6.643142 47 H 6.656293 7.875475 3.486567 10.576404 7.732316 48 H 6.074646 6.861048 4.184816 11.331511 6.938794 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346066 1.553553 0.000000 14 C 4.760560 2.549271 1.563836 0.000000 15 C 5.839174 3.921328 2.560272 1.535517 0.000000 16 C 5.443035 2.968035 2.521209 1.506480 2.487521 17 C 7.220740 4.774862 4.810205 3.917144 4.683994 18 C 6.668278 4.355231 4.256206 3.668885 4.359691 19 C 10.330012 8.891769 8.888852 8.909355 9.277174 20 C 7.372350 5.318691 5.261165 4.931390 5.495135 21 C 8.340872 6.338544 6.491829 6.137525 6.787134 22 C 9.211704 7.410114 7.553867 7.333996 7.902580 23 C 9.215231 7.603522 7.587593 7.528084 7.942597 24 C 8.348242 6.779842 6.569647 6.589186 6.879302 25 C 7.384090 5.594674 5.322113 5.229817 5.568203 26 C 3.218321 2.512413 1.526216 2.538099 3.003515 27 C 3.605825 3.567766 2.533156 3.629264 3.682333 28 C 4.237432 4.702536 3.806446 4.778963 4.684982 29 C 4.539613 5.064385 4.351026 5.133807 5.126144 30 C 4.232403 4.383416 3.849071 4.427622 4.658828 31 C 3.575455 3.107887 2.562994 3.125092 3.625041 32 H 3.131900 4.461700 5.200897 6.636402 7.615739 33 H 1.080477 2.854903 3.538955 4.812989 5.838221 34 H 4.374878 2.655335 1.924544 2.488026 3.075801 35 H 4.872745 2.750055 2.166477 1.092111 2.154495 36 H 8.144679 5.732853 5.869223 4.953815 5.683912 37 H 8.578958 6.487838 6.781057 6.303463 7.067089 38 H 10.039317 8.262394 8.510231 8.263373 8.882982 39 H 8.601890 7.243112 6.914374 7.064439 7.216377 40 H 6.851751 5.129265 4.619250 4.608388 4.789536 41 H 3.912924 3.807870 2.725421 3.871174 3.833175 42 H 5.363099 6.108964 5.433880 6.185458 6.094005 43 H 4.887182 5.066491 4.698357 5.102198 5.371854 44 H 2.733676 1.090367 2.190348 2.807896 4.226826 45 H 3.309034 1.090314 2.180516 2.761913 4.198673 46 H 6.023467 4.220531 2.781801 2.169517 1.092033 47 H 6.795331 4.715382 3.510903 2.171526 1.092348 48 H 5.800465 4.242378 2.824860 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734893 6.613662 5.702192 0.000000 20 C 3.596573 2.537511 1.474677 4.227597 0.000000 21 C 4.716932 3.034776 2.503547 3.719584 1.400250 22 C 5.972915 4.411631 3.775461 2.453549 2.420880 23 C 6.316441 5.202717 4.266764 1.435436 2.792161 24 C 5.538487 4.939350 3.764800 2.453792 2.421013 25 C 4.155875 3.756633 2.486853 3.720107 1.399863 26 C 3.866639 6.243128 5.748588 10.258948 6.749642 27 C 4.882213 7.240925 6.555029 10.498501 7.364174 28 C 6.137885 8.534789 7.909065 11.834356 8.745694 29 C 6.585738 8.991412 8.551384 12.879875 9.539345 30 C 5.874186 8.214121 7.955365 12.694192 9.079972 31 C 4.527786 6.848297 6.598243 11.451445 7.747375 32 H 6.812191 8.021454 7.119179 8.896330 7.199131 33 H 5.697741 7.609019 7.193430 11.235071 8.049795 34 H 2.452975 4.195272 3.175512 7.072085 3.772359 35 H 2.120051 4.267311 4.329120 9.790056 5.699091 36 H 3.489707 1.079779 2.208781 6.611403 2.940069 37 H 4.822887 2.753569 2.729226 4.584743 2.161139 38 H 6.859514 5.077130 4.648612 2.675374 3.403673 39 H 6.179930 5.875686 4.633381 2.675761 3.403981 40 H 3.778666 4.023020 2.686509 4.593601 2.150938 41 H 4.904131 7.143523 6.283577 9.740593 6.905661 42 H 7.650926 10.059220 9.629226 13.898531 10.611245 43 H 6.517783 8.773192 8.654890 13.585941 9.854572 44 H 3.356307 5.095652 4.951243 9.787997 6.059501 45 H 2.579465 3.930847 3.509028 8.030001 4.423374 46 H 2.771817 4.805818 4.202424 8.590568 5.102896 47 H 2.697430 4.501071 4.416728 9.468517 5.611710 48 H 3.440357 5.716486 5.412510 10.249729 6.538511 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005923 9.042506 8.998187 7.904907 6.702723 27 C 8.678997 9.581278 9.337832 8.132053 7.056873 28 C 10.062195 10.964580 10.698351 9.472426 8.421659 29 C 10.818387 11.820459 11.681101 10.510638 9.378371 30 C 10.293829 11.396446 11.419677 10.343316 9.121424 31 C 8.937335 10.064387 10.147799 9.122071 7.867775 32 H 7.957378 8.391030 8.115296 7.366436 6.878127 33 H 9.046898 10.005282 10.067691 9.183000 8.135536 34 H 5.091748 5.978411 5.818379 4.709311 3.526914 35 H 6.793381 8.061472 8.385723 7.534697 6.162451 36 H 2.942640 4.261987 5.272405 5.281510 4.281308 37 H 1.084397 2.133401 3.385690 3.873406 3.401982 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239170 9.026522 8.651140 7.392618 6.419278 42 H 11.896389 12.887315 12.719952 11.529843 10.419503 43 H 11.021430 12.176219 12.282805 11.252780 9.998149 44 H 6.996807 8.149159 8.469533 7.717640 6.493475 45 H 5.341677 6.429133 6.724699 6.024347 4.851602 46 H 6.461637 7.448793 7.319173 6.159507 4.928021 47 H 6.817040 7.974622 8.117513 7.145030 5.828655 48 H 7.844135 8.946279 8.938120 7.824730 6.542645 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559797 5.492788 6.270247 7.037644 7.091098 33 H 3.049852 3.543639 3.918432 3.899897 3.445991 34 H 3.196770 3.609147 4.993487 5.876984 5.634934 35 H 2.758453 4.040156 4.998691 5.055745 4.099511 36 H 7.296776 8.316117 9.604948 10.031204 9.209434 37 H 8.304588 9.118372 10.487193 11.129007 10.480120 38 H 10.013823 10.597408 11.981591 12.807340 12.337607 39 H 8.131978 8.174688 9.462009 10.593022 10.567323 40 H 5.898317 6.137674 7.480726 8.486333 8.320403 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752668 3.992909 4.928467 4.987728 4.059048 45 H 3.461356 4.469134 5.690056 6.121645 5.430985 46 H 3.332403 3.678435 4.770665 5.476105 5.248267 47 H 4.010171 4.743005 5.666722 5.989917 5.425470 48 H 2.668751 3.205891 3.956665 4.270895 3.875555 31 32 33 34 35 31 C 0.000000 32 H 6.399858 0.000000 33 H 2.983878 4.162719 0.000000 34 H 4.434773 5.025369 4.939879 0.000000 35 H 2.823869 7.125634 4.717931 3.490891 0.000000 36 H 7.845956 8.835535 8.537824 5.235504 5.212382 37 H 9.101463 8.415109 9.218496 5.622219 6.806275 38 H 10.990911 9.137495 10.836989 6.999127 8.928238 39 H 9.422548 7.414334 9.463227 4.995953 8.072191 40 H 7.124769 6.525186 7.563376 2.752393 5.623868 41 H 3.367021 5.154735 4.126648 3.169565 4.522646 42 H 3.386795 7.796071 4.661895 6.930400 6.063028 43 H 2.135604 7.883651 3.961791 6.556505 4.572212 44 H 2.821677 5.161009 2.696173 3.633695 2.562629 45 H 4.113855 4.605388 3.796695 2.539872 3.070316 46 H 4.258932 7.389855 6.180213 2.647837 3.061403 47 H 4.432644 8.586491 6.758209 3.889005 2.512476 48 H 3.076717 7.833352 5.640785 3.742857 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726908 2.457379 0.000000 39 H 6.291869 4.957346 4.303482 0.000000 40 H 4.747490 4.298105 4.956559 2.472107 0.000000 41 H 8.219259 8.790052 10.064965 7.332765 5.455378 42 H 11.095130 12.212077 13.878704 11.571460 9.507761 43 H 9.719458 11.124026 13.085615 11.529180 9.238647 44 H 5.985735 7.000162 8.945341 8.242353 6.075958 45 H 4.836359 5.447344 7.241130 6.598915 4.561333 46 H 5.816681 6.899125 8.475733 6.380759 4.040675 47 H 5.393043 7.007453 8.908444 7.556038 5.157839 48 H 6.714306 8.125844 9.936779 8.085762 5.700218 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518484 0.000000 44 H 4.475722 5.984679 4.538843 0.000000 45 H 4.538496 7.176812 6.087545 1.771951 0.000000 46 H 3.518057 6.435976 6.082692 4.762077 4.411334 47 H 4.911889 6.909364 6.005886 4.906856 4.853027 48 H 3.563912 5.172123 4.573737 4.424110 4.756265 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319101 0.0729729 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763404898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338842308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000006 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3673 3672. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3042 2472. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000108 0.000001809 0.000001487 2 9 0.000000289 0.000002006 0.000001332 3 9 -0.000001615 -0.000000535 -0.000000670 4 8 -0.000000284 -0.000000299 -0.000000629 5 7 0.000001407 -0.000001029 -0.000000152 6 7 0.000001802 -0.000001277 -0.000000202 7 7 0.000002222 -0.000001876 -0.000000961 8 7 -0.000000353 0.000000479 -0.000000042 9 7 0.000000029 -0.000003201 -0.000001882 10 6 0.000001847 -0.000001411 -0.000000497 11 6 0.000001629 0.000000158 0.000000550 12 6 0.000001571 0.000000565 0.000000254 13 6 -0.000000190 0.000000259 0.000000696 14 6 -0.000000449 0.000001394 0.000000361 15 6 -0.000002060 0.000001236 0.000000452 16 6 0.000000073 0.000000845 0.000000792 17 6 0.000000179 0.000001312 0.000000988 18 6 -0.000000177 0.000000464 0.000000342 19 6 -0.000000316 -0.000002345 -0.000001797 20 6 -0.000000244 -0.000000207 -0.000000252 21 6 0.000000456 -0.000000275 -0.000000115 22 6 0.000000265 -0.000001017 -0.000000466 23 6 0.000000124 -0.000001914 -0.000000938 24 6 -0.000000734 -0.000001648 -0.000001513 25 6 -0.000000333 -0.000001042 -0.000000789 26 6 -0.000000045 0.000000631 0.000000142 27 6 -0.000000832 -0.000000034 -0.000000304 28 6 -0.000001139 0.000000055 -0.000000314 29 6 -0.000000877 0.000000791 0.000000392 30 6 -0.000000226 0.000001348 0.000000623 31 6 -0.000000172 0.000001129 0.000000431 32 1 0.000002280 -0.000002512 -0.000001002 33 1 0.000001834 0.000000084 0.000000464 34 1 -0.000000552 -0.000000308 -0.000000084 35 1 -0.000000186 0.000001665 0.000001151 36 1 0.000000452 0.000001386 0.000001068 37 1 0.000000966 0.000000121 0.000000316 38 1 0.000000876 -0.000001120 -0.000000524 39 1 -0.000000984 -0.000002258 -0.000001639 40 1 -0.000000984 -0.000000974 -0.000000829 41 1 -0.000001129 -0.000000580 -0.000000522 42 1 -0.000000942 0.000000768 0.000000303 43 1 -0.000000139 0.000001894 0.000001266 44 1 0.000001293 0.000000746 0.000000983 45 1 0.000001170 0.000000360 0.000000369 46 1 -0.000001887 0.000000828 0.000000083 47 1 -0.000001929 0.000001977 0.000000746 48 1 -0.000001878 0.000001552 0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003201 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 0.000000431 RMS 0.000000105 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= -8.73D-11 DEPred=-1.19D-11 R= 7.36D+00 Trust test= 7.36D+00 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= 0 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 0.00318 0.00381 0.00532 0.00867 Eigenvalues --- 0.01020 0.01203 0.01365 0.01627 0.01734 Eigenvalues --- 0.01812 0.01988 0.02066 0.02099 0.02137 Eigenvalues --- 0.02152 0.02172 0.02195 0.02208 0.02211 Eigenvalues --- 0.02219 0.02235 0.02242 0.02249 0.02253 Eigenvalues --- 0.02272 0.02278 0.02307 0.02352 0.02485 Eigenvalues --- 0.02498 0.03065 0.03638 0.04215 0.04394 Eigenvalues --- 0.04781 0.05067 0.05379 0.05573 0.05640 Eigenvalues --- 0.05869 0.06435 0.06651 0.06847 0.07231 Eigenvalues --- 0.08204 0.08440 0.08878 0.09643 0.12922 Eigenvalues --- 0.14056 0.15591 0.15911 0.15960 0.15994 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16014 0.16066 0.16392 0.17286 0.18709 Eigenvalues --- 0.19209 0.19721 0.21340 0.22024 0.22313 Eigenvalues --- 0.22950 0.23083 0.23480 0.23875 0.24038 Eigenvalues --- 0.24690 0.24830 0.24954 0.24996 0.25083 Eigenvalues --- 0.25201 0.25832 0.26056 0.26549 0.27695 Eigenvalues --- 0.28405 0.29165 0.29480 0.30392 0.30725 Eigenvalues --- 0.32783 0.33518 0.34442 0.34577 0.34610 Eigenvalues --- 0.34649 0.34811 0.34955 0.35044 0.35418 Eigenvalues --- 0.35501 0.35562 0.35573 0.35592 0.35628 Eigenvalues --- 0.35805 0.35919 0.36005 0.36437 0.37717 Eigenvalues --- 0.38236 0.40524 0.41783 0.42561 0.43030 Eigenvalues --- 0.43334 0.44337 0.45672 0.45881 0.46520 Eigenvalues --- 0.46813 0.46985 0.47135 0.47515 0.47801 Eigenvalues --- 0.48119 0.48428 0.50390 0.51229 0.52196 Eigenvalues --- 0.53311 0.53472 0.54125 0.56427 0.59670 Eigenvalues --- 0.64017 0.67164 1.28054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.89255952D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24374 0.17549 0.21919 0.20545 0.15613 Iteration 1 RMS(Cart)= 0.00001080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26449 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94998 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08133 0.00000 0.00000 0.00000 0.00001 -3.08132 D13 0.06780 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58258 0.00000 0.00001 0.00000 0.00001 -1.58256 D15 2.55898 0.00000 0.00001 0.00000 0.00002 2.55900 D16 0.51528 0.00000 0.00002 0.00000 0.00002 0.51530 D17 1.48602 0.00000 0.00001 0.00000 0.00001 1.48604 D18 -0.65560 0.00000 0.00001 0.00000 0.00002 -0.65558 D19 -2.69930 0.00000 0.00001 0.00000 0.00002 -2.69928 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 -0.00001 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95274 0.00000 0.00000 0.00000 0.00000 0.95274 D31 3.07487 0.00000 0.00000 0.00000 0.00001 3.07487 D32 -1.09201 0.00000 0.00000 0.00000 0.00001 -1.09200 D33 3.07682 0.00000 0.00000 0.00000 0.00001 3.07683 D34 -1.08423 0.00000 0.00001 0.00000 0.00001 -1.08423 D35 1.03208 0.00000 0.00001 0.00000 0.00001 1.03208 D36 -1.11121 0.00000 0.00000 0.00000 0.00000 -1.11121 D37 1.01092 0.00000 0.00000 0.00000 0.00000 1.01092 D38 3.12723 0.00000 0.00000 0.00000 0.00000 3.12724 D39 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08947 0.00000 0.00000 0.00000 0.00000 1.08947 D41 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13059 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02309 0.00000 0.00000 0.00000 0.00000 -1.02309 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06453 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 0.00000 0.00000 0.00000 1.00706 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 -0.00001 0.00000 0.00000 -1.13153 D58 0.96494 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36966 0.00000 0.00000 0.00000 0.00000 2.36966 D64 -0.78752 0.00000 0.00000 0.00000 0.00000 -0.78752 D65 -1.76458 0.00000 0.00000 0.00000 0.00000 -1.76458 D66 1.36142 0.00000 0.00000 0.00000 0.00000 1.36142 D67 0.30963 0.00000 0.00000 0.00000 0.00000 0.30963 D68 -2.84755 0.00000 0.00000 0.00000 0.00000 -2.84755 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83195 0.00000 0.00000 0.00000 0.00000 2.83195 D74 -0.30742 0.00000 -0.00001 0.00000 -0.00001 -0.30743 D75 -0.32083 0.00000 -0.00001 0.00000 -0.00001 -0.32083 D76 2.82298 0.00000 -0.00001 0.00000 -0.00001 2.82298 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.033459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927733 6.677287 2 9 0 -2.006954 10.812348 2.835642 3 9 0 2.412130 9.469363 -0.000033 4 8 0 1.072990 8.393426 4.471298 5 7 0 1.117223 11.169770 5.084393 6 7 0 2.151848 10.906626 5.914562 7 7 0 2.699476 12.551063 4.462249 8 7 0 -0.511396 7.358174 6.486239 9 7 0 3.789800 4.281804 11.978542 10 6 0 3.071500 11.759485 5.502959 11 6 0 1.463881 12.145467 4.227278 12 6 0 -0.104882 10.396154 5.145340 13 6 0 -0.064471 9.169026 4.193472 14 6 0 -1.365198 8.319467 4.372191 15 6 0 -1.373781 7.104267 3.433560 16 6 0 -1.499396 7.859327 5.800387 17 6 0 -2.209263 7.235679 8.040566 18 6 0 -0.890954 7.007091 7.765343 19 6 0 2.997845 4.744166 11.268398 20 6 0 0.109673 6.428939 8.681397 21 6 0 -0.108384 6.398440 10.064228 22 6 0 0.832836 5.843580 10.916358 23 6 0 2.017500 5.316104 10.389600 24 6 0 2.251248 5.348825 9.010507 25 6 0 1.300565 5.902514 8.167324 26 6 0 0.062505 9.652370 2.751393 27 6 0 1.188037 9.325420 1.997192 28 6 0 1.313337 9.799623 0.701620 29 6 0 0.353038 10.600210 0.105828 30 6 0 -0.775509 10.932543 0.846863 31 6 0 -0.899200 10.457733 2.141302 32 1 0 4.042627 11.816836 5.973950 33 1 0 0.794297 12.524889 3.468907 34 1 0 0.904591 7.946441 5.320447 35 1 0 -2.219786 8.957071 4.135871 36 1 0 -2.757780 7.022074 8.945787 37 1 0 -1.011540 6.825589 10.485856 38 1 0 0.658263 5.825442 11.985914 39 1 0 3.169943 4.940295 8.605391 40 1 0 1.475364 5.924158 7.098166 41 1 0 1.961331 8.705385 2.430213 42 1 0 0.485553 10.953729 -0.909407 43 1 0 -1.558822 11.555818 0.432528 44 1 0 -0.946241 11.045151 4.900761 45 1 0 -0.210231 10.061460 6.177651 46 1 0 -0.494626 6.482322 3.614690 47 1 0 -2.270405 6.502935 3.599961 48 1 0 -1.365049 7.426679 2.389988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904214 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649161 4.244126 4.789962 0.000000 5 N 5.471855 3.865891 5.515393 2.843577 0.000000 6 N 5.993659 5.175352 6.092282 3.092430 1.352358 7 N 7.660592 5.274415 5.430598 4.464469 2.190561 8 N 2.553183 5.243555 7.421310 2.764420 4.375596 9 N 9.348855 12.642902 13.126119 8.980268 10.105247 10 C 7.268994 5.813978 5.996861 4.048298 2.083785 11 C 6.607169 3.969956 5.092236 3.780231 1.344173 12 C 4.096412 3.020894 5.802513 2.419222 1.447666 13 C 4.035570 2.883999 4.879471 1.404478 2.488597 14 C 2.848917 2.997881 5.891248 2.441322 3.846281 15 C 3.717714 3.808974 5.631728 2.953899 5.045658 16 C 1.733256 4.215170 7.178936 2.944302 4.279998 17 C 1.718009 6.318602 9.539280 4.985303 5.939827 18 C 2.539609 6.326720 8.790575 4.077958 5.343048 19 C 8.191605 11.531792 12.233074 7.951273 9.114113 20 C 3.986074 7.607052 9.482231 4.744695 6.035650 21 C 4.704309 8.679839 10.820023 6.054460 7.004745 22 C 6.078623 9.902072 11.610687 6.935286 7.903226 23 C 6.760618 10.171883 11.195971 6.737085 7.951171 24 C 6.292515 9.279618 9.909316 5.591271 7.112227 25 C 4.975493 7.966993 8.981297 4.462851 6.105904 26 C 5.265216 2.373880 3.622785 2.358833 2.976210 27 C 6.429387 3.622419 2.346920 2.646327 3.596867 28 C 7.599751 4.074800 1.344893 4.030586 4.596136 29 C 7.843563 3.614754 2.351570 4.944244 5.068973 30 C 6.923837 2.342252 3.608209 4.795893 4.647082 31 C 5.599966 1.354613 4.065354 3.685075 3.637959 32 H 8.069597 6.888789 6.622509 4.774562 3.125379 33 H 6.765381 3.343774 4.897669 4.260451 2.133172 34 H 4.126957 4.781712 5.735806 0.974273 3.238948 35 H 2.848864 2.275510 6.230794 3.357466 4.114773 36 H 2.453894 7.229370 10.618140 6.047848 6.865085 37 H 4.432346 8.683943 11.343056 6.555783 7.251161 38 H 6.777324 10.756398 12.649788 7.952107 8.740908 39 H 7.114982 9.724776 9.753977 5.780316 7.444289 40 H 4.914958 7.361389 7.989395 3.627620 5.630274 41 H 6.571662 4.511202 2.587079 2.247775 3.718922 42 H 8.877735 4.500886 2.596537 5.987672 6.030864 43 H 7.363191 2.555098 4.506536 5.765312 5.380530 44 H 4.130755 2.333244 6.146507 3.360562 2.075364 45 H 3.541984 3.867954 6.737295 2.709361 2.045898 46 H 4.208333 4.652222 5.517052 2.616012 5.170131 47 H 3.467272 4.384590 6.609522 3.938461 5.954738 48 H 4.613228 3.474681 4.914453 3.348207 5.237579 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473388 6.432133 0.000000 9 N 9.129239 11.227828 7.624286 0.000000 10 C 1.320055 1.359439 5.759820 9.917905 0.000000 11 C 2.203396 1.321520 5.650026 11.284023 2.088249 12 C 2.438261 3.602037 3.345532 9.962252 3.475049 13 C 3.300526 4.376050 2.955623 9.967329 4.273119 14 C 4.630541 5.868227 2.474320 10.036598 5.726836 15 C 5.748336 6.878750 3.182298 10.375239 6.761212 16 C 4.757169 6.436888 1.302955 8.885036 6.016045 17 C 6.083999 8.071765 2.305144 7.760269 7.402076 18 C 5.281137 7.384933 1.379649 6.862047 6.588222 19 C 8.207021 10.361484 6.482041 1.159860 9.080772 20 C 5.645842 7.873290 2.463316 5.387456 6.876744 21 C 6.530859 8.781857 3.726327 4.831209 7.723836 22 C 7.238245 9.493692 4.871028 3.508705 8.325529 23 C 7.162259 9.377804 5.079527 2.595296 8.155203 24 C 6.362696 8.529935 4.247542 3.509260 7.353384 25 C 5.553445 7.738717 2.868483 4.832016 6.673767 26 C 3.993013 4.275870 4.420608 11.308227 4.589673 27 C 4.333005 4.331943 5.187453 11.481924 4.665030 28 C 5.394750 4.861495 6.538512 12.796412 5.475861 29 C 6.088596 5.318834 7.208862 13.881460 6.153290 30 C 5.852492 5.269358 6.681948 13.747314 6.096108 31 C 4.873181 4.766476 5.351274 12.525977 5.362998 32 H 2.099299 2.151369 6.393844 9.638244 1.080838 33 H 3.231555 2.148748 6.124057 12.220285 3.147835 34 H 3.266699 5.016040 1.926175 8.129220 4.389546 35 H 5.106436 6.101019 3.316518 10.930724 6.141674 36 H 6.955755 8.969587 3.347922 7.718645 8.262968 37 H 6.896276 9.101458 4.065799 5.634875 8.114420 38 H 8.056708 10.295925 5.827847 3.491331 9.114016 39 H 6.623759 8.678177 4.887658 3.492274 7.492405 40 H 5.165611 7.236185 2.525485 5.645530 6.256467 41 H 4.125827 4.411719 4.937682 10.680916 4.472334 42 H 7.024622 6.025580 8.283568 14.883946 6.960948 43 H 6.651557 5.946617 7.440748 14.657062 6.869543 44 H 3.262689 3.968792 4.036908 10.875106 4.124943 45 H 2.522487 4.196085 2.737459 9.113452 3.756097 46 H 5.645149 6.910156 3.002198 9.651560 6.643136 47 H 6.656290 7.875475 3.486566 10.576395 7.732313 48 H 6.074638 6.861045 4.184817 11.331508 6.938787 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346072 1.553553 0.000000 14 C 4.760563 2.549271 1.563836 0.000000 15 C 5.839179 3.921328 2.560272 1.535517 0.000000 16 C 5.443039 2.968038 2.521210 1.506480 2.487521 17 C 7.220746 4.774867 4.810208 3.917145 4.683994 18 C 6.668287 4.355235 4.256207 3.668886 4.359691 19 C 10.330038 8.891778 8.888855 8.909355 9.277170 20 C 7.372363 5.318696 5.261166 4.931389 5.495134 21 C 8.340882 6.338547 6.491829 6.137525 6.787133 22 C 9.211719 7.410120 7.553869 7.333996 7.902579 23 C 9.215253 7.603530 7.587595 7.528084 7.942594 24 C 8.348267 6.779851 6.569650 6.589186 6.879298 25 C 7.384110 5.594681 5.322116 5.229817 5.568200 26 C 3.218326 2.512413 1.526217 2.538100 3.003515 27 C 3.605834 3.567765 2.533156 3.629265 3.682334 28 C 4.237442 4.702536 3.806447 4.778964 4.684981 29 C 4.539619 5.064387 4.351027 5.133807 5.126141 30 C 4.232405 4.383418 3.849073 4.427621 4.658823 31 C 3.575457 3.107890 2.562995 3.125092 3.625037 32 H 3.131900 4.461700 5.200889 6.636399 7.615732 33 H 1.080477 2.854902 3.538968 4.812994 5.838232 34 H 4.374888 2.655333 1.924543 2.488027 3.075805 35 H 4.872743 2.750056 2.166478 1.092111 2.154495 36 H 8.144685 5.732860 5.869226 4.953817 5.683912 37 H 8.578963 6.487840 6.781056 6.303463 7.067089 38 H 10.039331 8.262399 8.510232 8.263373 8.882981 39 H 8.601920 7.243123 6.914378 7.064438 7.216373 40 H 6.851774 5.129274 4.619254 4.608388 4.789532 41 H 3.912935 3.807867 2.725421 3.871175 3.833178 42 H 5.363105 6.108966 5.433881 6.185458 6.094001 43 H 4.887181 5.066494 4.698358 5.102196 5.371847 44 H 2.733671 1.090367 2.190347 2.807893 4.226823 45 H 3.309032 1.090314 2.180516 2.761915 4.198675 46 H 6.023472 4.220529 2.781798 2.169517 1.092033 47 H 6.795335 4.715383 3.510903 2.171526 1.092348 48 H 5.800469 4.242378 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613660 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716932 3.034776 2.503546 3.719584 1.400250 22 C 5.972914 4.411630 3.775461 2.453549 2.420880 23 C 6.316440 5.202716 4.266763 1.435436 2.792161 24 C 5.538485 4.939348 3.764799 2.453792 2.421013 25 C 4.155874 3.756632 2.486852 3.720107 1.399863 26 C 3.866640 6.243131 5.748590 10.258951 6.749643 27 C 4.882214 7.240928 6.555030 10.498503 7.364175 28 C 6.137886 8.534791 7.909066 11.834358 8.745694 29 C 6.585739 8.991414 8.551385 12.879877 9.539345 30 C 5.874187 8.214123 7.955367 12.694196 9.079973 31 C 4.527787 6.848300 6.598244 11.451449 7.747377 32 H 6.812197 8.021473 7.119196 8.896371 7.199155 33 H 5.697745 7.609020 7.193436 11.235094 8.049805 34 H 2.452975 4.195273 3.175512 7.072086 3.772359 35 H 2.120051 4.267311 4.329120 9.790055 5.699091 36 H 3.489708 1.079779 2.208780 6.611400 2.940068 37 H 4.822886 2.753571 2.729226 4.584742 2.161139 38 H 6.859514 5.077129 4.648612 2.675375 3.403673 39 H 6.179929 5.875684 4.633380 2.675760 3.403981 40 H 3.778665 4.023019 2.686509 4.593601 2.150938 41 H 4.904133 7.143525 6.283577 9.740593 6.905660 42 H 7.650927 10.059222 9.629227 13.898533 10.611245 43 H 6.517783 8.773194 8.654891 13.585945 9.854573 44 H 3.356305 5.095653 4.951243 9.788004 6.059503 45 H 2.579470 3.930855 3.509033 8.030011 4.423380 46 H 2.771818 4.805820 4.202426 8.590564 5.102896 47 H 2.697429 4.501069 4.416726 9.468508 5.611706 48 H 3.440357 5.716486 5.412510 10.249727 6.538511 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005924 9.042508 8.998189 7.904910 6.702725 27 C 8.678997 9.581278 9.337833 8.132054 7.056874 28 C 10.062195 10.964580 10.698352 9.472427 8.421660 29 C 10.818388 11.820460 11.681103 10.510640 9.378372 30 C 10.293831 11.396448 11.419680 10.343318 9.121426 31 C 8.937337 10.064390 10.147803 9.122074 7.867777 32 H 7.957404 8.391063 8.115332 7.366470 6.878154 33 H 9.046904 10.005293 10.067710 9.183024 8.135556 34 H 5.091747 5.978410 5.818380 4.709314 3.526916 35 H 6.793381 8.061471 8.385723 7.534696 6.162450 36 H 2.942640 4.261986 5.272403 5.281507 4.281306 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239169 9.026521 8.651140 7.392619 6.419278 42 H 11.896389 12.887317 12.719954 11.529844 10.419503 43 H 11.021432 12.176222 12.282809 11.252782 9.998150 44 H 6.996808 8.149163 8.469539 7.717647 6.493480 45 H 5.341682 6.429140 6.724708 6.024357 4.851611 46 H 6.461638 7.448792 7.319170 6.159503 4.928018 47 H 6.817037 7.974617 8.117505 7.145021 5.828647 48 H 7.844135 8.946278 8.938118 7.824727 6.542644 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559781 5.492763 6.270219 7.037621 7.091081 33 H 3.049870 3.543667 3.918463 3.899923 3.446007 34 H 3.196771 3.609148 4.993488 5.876985 5.634935 35 H 2.758455 4.040159 4.998693 5.055747 4.099512 36 H 7.296779 8.316120 9.604950 10.031207 9.209437 37 H 8.304588 9.118372 10.487192 11.129008 10.480122 38 H 10.013825 10.597409 11.981591 12.807342 12.337611 39 H 8.131981 8.174691 9.462011 10.593024 10.567326 40 H 5.898319 6.137676 7.480727 8.486334 8.320405 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752670 3.992910 4.928470 4.987733 4.059053 45 H 3.461356 4.469133 5.690056 6.121647 5.430987 46 H 3.332399 3.678431 4.770659 5.476097 5.248259 47 H 4.010172 4.743006 5.666722 5.989915 5.425466 48 H 2.668750 3.205894 3.956665 4.270891 3.875548 31 32 33 34 35 31 C 0.000000 32 H 6.399845 0.000000 33 H 2.983890 4.162719 0.000000 34 H 4.434773 5.025366 4.939894 0.000000 35 H 2.823869 7.125630 4.717930 3.490891 0.000000 36 H 7.845960 8.835559 8.537824 5.235505 5.212383 37 H 9.101465 8.415132 9.218494 5.622216 6.806274 38 H 10.990914 9.137529 10.836997 6.999126 8.928238 39 H 9.422552 7.414370 9.463257 4.995957 8.072191 40 H 7.124770 6.525209 7.563400 2.752398 5.623867 41 H 3.367021 5.154706 4.126677 3.169566 4.522648 42 H 3.386795 7.796046 4.661920 6.930400 6.063030 43 H 2.135603 7.883636 3.961800 6.556505 4.572211 44 H 2.821681 5.161011 2.696165 3.633692 2.562626 45 H 4.113857 4.605393 3.796690 2.539869 3.070317 46 H 4.258925 7.389845 6.180225 2.647840 3.061403 47 H 4.432642 8.586486 6.758217 3.889007 2.512477 48 H 3.076711 7.833341 5.640797 3.742861 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726907 2.457379 0.000000 39 H 6.291865 4.957346 4.303482 0.000000 40 H 4.747487 4.298105 4.956559 2.472107 0.000000 41 H 8.219261 8.790050 10.064963 7.332767 5.455380 42 H 11.095133 12.212077 13.878705 11.571461 9.507762 43 H 9.719461 11.124027 13.085618 11.529183 9.238647 44 H 5.985738 7.000161 8.945344 8.242361 6.075963 45 H 4.836367 5.447346 7.241136 6.598926 4.561342 46 H 5.816682 6.899127 8.475733 6.380753 4.040670 47 H 5.393041 7.007452 8.908440 7.556028 5.157829 48 H 6.714306 8.125845 9.936778 8.085759 5.700216 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475721 5.984684 4.538848 0.000000 45 H 4.538493 7.176814 6.087548 1.771950 0.000000 46 H 3.518056 6.435968 6.082683 4.762073 4.411335 47 H 4.911892 6.909361 6.005881 4.906853 4.853030 48 H 3.563918 5.172119 4.573728 4.424107 4.756267 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319101 0.0729728 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4757881107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4333318658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000000 0.000001 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3671 3670. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000099 0.000001951 0.000001286 2 9 0.000000404 0.000001886 0.000001267 3 9 -0.000001583 -0.000000556 -0.000000696 4 8 -0.000000464 -0.000000246 -0.000000420 5 7 0.000001571 -0.000000539 0.000000006 6 7 0.000001496 -0.000001000 -0.000000223 7 7 0.000002242 -0.000001394 -0.000000503 8 7 -0.000000328 0.000000379 0.000000168 9 7 0.000000007 -0.000003102 -0.000001875 10 6 0.000002048 -0.000001731 -0.000000577 11 6 0.000001781 -0.000000650 0.000000032 12 6 0.000001157 0.000000371 0.000000425 13 6 -0.000000133 0.000000415 0.000000276 14 6 -0.000000559 0.000001238 0.000000579 15 6 -0.000001729 0.000001326 0.000000490 16 6 -0.000000238 0.000001060 0.000000643 17 6 0.000000190 0.000001257 0.000000861 18 6 -0.000000021 0.000000456 0.000000213 19 6 -0.000000308 -0.000002409 -0.000001817 20 6 -0.000000066 -0.000000329 -0.000000236 21 6 0.000000477 -0.000000398 -0.000000116 22 6 0.000000544 -0.000001140 -0.000000583 23 6 0.000000034 -0.000001801 -0.000001045 24 6 -0.000000589 -0.000001695 -0.000001109 25 6 -0.000000588 -0.000000964 -0.000000746 26 6 -0.000000333 0.000000550 0.000000240 27 6 -0.000000939 -0.000000056 -0.000000191 28 6 -0.000001071 0.000000045 -0.000000252 29 6 -0.000000811 0.000000755 0.000000320 30 6 -0.000000320 0.000001375 0.000000786 31 6 -0.000000075 0.000001226 0.000000745 32 1 0.000002276 -0.000002395 -0.000000972 33 1 0.000001783 -0.000000056 0.000000331 34 1 -0.000000438 -0.000000409 -0.000000238 35 1 -0.000000216 0.000001789 0.000001086 36 1 0.000000421 0.000001463 0.000001033 37 1 0.000000904 0.000000117 0.000000289 38 1 0.000000879 -0.000001134 -0.000000542 39 1 -0.000001024 -0.000002192 -0.000001625 40 1 -0.000000997 -0.000000935 -0.000000832 41 1 -0.000001095 -0.000000629 -0.000000618 42 1 -0.000000979 0.000000808 0.000000277 43 1 -0.000000074 0.000001922 0.000001196 44 1 0.000001370 0.000000889 0.000000899 45 1 0.000001249 0.000000243 0.000000415 46 1 -0.000002022 0.000000792 0.000000045 47 1 -0.000002017 0.000001919 0.000000757 48 1 -0.000001914 0.000001527 0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000416 RMS 0.000000086 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= 6.78D-11 DEPred=-1.03D-11 R=-6.56D+00 Trust test=-6.56D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00002 0.00256 0.00448 0.00482 0.00827 Eigenvalues --- 0.00989 0.01060 0.01282 0.01488 0.01670 Eigenvalues --- 0.01816 0.01891 0.01986 0.02104 0.02122 Eigenvalues --- 0.02145 0.02160 0.02177 0.02194 0.02211 Eigenvalues --- 0.02213 0.02219 0.02243 0.02243 0.02251 Eigenvalues --- 0.02266 0.02276 0.02309 0.02365 0.02533 Eigenvalues --- 0.02719 0.03148 0.03349 0.04035 0.04294 Eigenvalues --- 0.04702 0.04941 0.05496 0.05562 0.05596 Eigenvalues --- 0.05739 0.06307 0.06559 0.06767 0.07630 Eigenvalues --- 0.07858 0.08435 0.09254 0.09599 0.11235 Eigenvalues --- 0.13429 0.15673 0.15786 0.15947 0.15994 Eigenvalues --- 0.15997 0.15999 0.16002 0.16006 0.16008 Eigenvalues --- 0.16028 0.16106 0.16144 0.17880 0.18846 Eigenvalues --- 0.19272 0.19760 0.20161 0.21460 0.22060 Eigenvalues --- 0.22831 0.22896 0.23278 0.23611 0.24046 Eigenvalues --- 0.24085 0.24641 0.24836 0.24992 0.25065 Eigenvalues --- 0.25201 0.25818 0.25935 0.26325 0.27010 Eigenvalues --- 0.27903 0.28902 0.29345 0.30055 0.30933 Eigenvalues --- 0.32871 0.33398 0.34321 0.34525 0.34575 Eigenvalues --- 0.34699 0.34746 0.35014 0.35211 0.35367 Eigenvalues --- 0.35478 0.35502 0.35567 0.35590 0.35633 Eigenvalues --- 0.35796 0.35929 0.36049 0.36295 0.36693 Eigenvalues --- 0.37736 0.40073 0.40971 0.42070 0.42574 Eigenvalues --- 0.42875 0.43787 0.44864 0.45895 0.46464 Eigenvalues --- 0.46760 0.47014 0.47149 0.47289 0.47713 Eigenvalues --- 0.48000 0.48343 0.50251 0.51992 0.52578 Eigenvalues --- 0.53100 0.53382 0.54500 0.56283 0.59611 Eigenvalues --- 0.64348 0.68401 1.27674 Eigenvalue 1 is 1.70D-05 Eigenvector: D60 D62 D61 D54 D56 1 0.24234 0.23269 0.20821 0.19108 0.18143 D57 D59 D63 D55 D49 1 0.17943 0.16978 0.16769 0.15695 -0.15205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.73307541D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.57576 0.31278 0.05735 0.41913 -0.36501 Iteration 1 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 -0.00001 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 -0.00001 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 -0.00001 -0.00001 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00001 0.00001 -3.08131 D13 0.06781 0.00000 0.00000 0.00001 0.00001 0.06781 D14 -1.58256 0.00000 -0.00001 0.00000 -0.00001 -1.58257 D15 2.55900 0.00000 -0.00001 0.00000 -0.00001 2.55899 D16 0.51530 0.00000 -0.00001 0.00000 -0.00001 0.51529 D17 1.48604 0.00000 -0.00001 0.00000 -0.00001 1.48603 D18 -0.65558 0.00000 -0.00001 0.00000 -0.00001 -0.65560 D19 -2.69928 0.00000 -0.00001 0.00000 -0.00001 -2.69930 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95274 0.00000 0.00000 -0.00001 -0.00001 0.95273 D31 3.07487 0.00000 0.00000 -0.00001 -0.00001 3.07486 D32 -1.09200 0.00000 0.00000 -0.00001 -0.00001 -1.09201 D33 3.07683 0.00000 0.00000 -0.00001 -0.00001 3.07682 D34 -1.08423 0.00000 0.00000 -0.00001 -0.00001 -1.08424 D35 1.03208 0.00000 0.00000 -0.00001 -0.00001 1.03207 D36 -1.11121 0.00000 0.00000 -0.00001 -0.00001 -1.11121 D37 1.01092 0.00000 0.00000 -0.00001 -0.00001 1.01092 D38 3.12724 0.00000 0.00000 -0.00001 -0.00001 3.12723 D39 -1.04233 0.00000 0.00000 -0.00001 0.00000 -1.04233 D40 1.08947 0.00000 0.00000 -0.00001 -0.00001 1.08946 D41 -3.13059 0.00000 0.00000 -0.00001 -0.00001 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02309 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 0.00000 0.00000 0.00000 1.00706 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36966 0.00000 -0.00001 0.00001 0.00001 2.36967 D64 -0.78752 0.00000 0.00000 0.00001 0.00000 -0.78751 D65 -1.76458 0.00000 -0.00001 0.00001 0.00001 -1.76457 D66 1.36142 0.00000 0.00000 0.00001 0.00000 1.36143 D67 0.30963 0.00000 0.00000 0.00001 0.00001 0.30964 D68 -2.84755 0.00000 0.00000 0.00001 0.00000 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83195 0.00000 0.00001 0.00000 0.00001 2.83196 D74 -0.30743 0.00000 0.00001 0.00000 0.00000 -0.30742 D75 -0.32083 0.00000 0.00001 -0.00001 0.00000 -0.32083 D76 2.82298 0.00000 0.00001 -0.00001 0.00000 2.82298 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.658330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927727 6.677285 2 9 0 -2.006957 10.812347 2.835638 3 9 0 2.412127 9.469360 -0.000037 4 8 0 1.072989 8.393432 4.471301 5 7 0 1.117224 11.169770 5.084397 6 7 0 2.151837 10.906628 5.914582 7 7 0 2.699495 12.551042 4.462254 8 7 0 -0.511396 7.358181 6.486241 9 7 0 3.789806 4.281808 11.978538 10 6 0 3.071501 11.759474 5.502978 11 6 0 1.463898 12.145454 4.227276 12 6 0 -0.104887 10.396160 5.145336 13 6 0 -0.064473 9.169031 4.193471 14 6 0 -1.365200 8.319471 4.372192 15 6 0 -1.373785 7.104270 3.433563 16 6 0 -1.499396 7.859330 5.800388 17 6 0 -2.209264 7.235674 8.040565 18 6 0 -0.890954 7.007094 7.765344 19 6 0 2.997849 4.744168 11.268395 20 6 0 0.109675 6.428942 8.681397 21 6 0 -0.108386 6.398432 10.064227 22 6 0 0.832835 5.843572 10.916356 23 6 0 2.017504 5.316107 10.389598 24 6 0 2.251255 5.348839 9.010506 25 6 0 1.300571 5.902528 8.167323 26 6 0 0.062503 9.652371 2.751390 27 6 0 1.188035 9.325420 1.997189 28 6 0 1.313333 9.799621 0.701617 29 6 0 0.353034 10.600206 0.105823 30 6 0 -0.775513 10.932540 0.846859 31 6 0 -0.899203 10.457732 2.141298 32 1 0 4.042623 11.816823 5.973980 33 1 0 0.794327 12.524874 3.468892 34 1 0 0.904589 7.946450 5.320452 35 1 0 -2.219789 8.957074 4.135874 36 1 0 -2.757781 7.022065 8.945785 37 1 0 -1.011547 6.825571 10.485855 38 1 0 0.658258 5.825426 11.985912 39 1 0 3.169954 4.940317 8.605390 40 1 0 1.475373 5.924180 7.098167 41 1 0 1.961329 8.705387 2.430211 42 1 0 0.485548 10.953724 -0.909412 43 1 0 -1.558826 11.555814 0.432523 44 1 0 -0.946240 11.045160 4.900748 45 1 0 -0.210246 10.061469 6.177647 46 1 0 -0.494630 6.482325 3.614691 47 1 0 -2.270409 6.502939 3.599965 48 1 0 -1.365055 7.426680 2.389989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904220 0.000000 3 F 8.727976 5.419683 0.000000 4 O 4.649161 4.244127 4.789966 0.000000 5 N 5.471859 3.865899 5.515400 2.843571 0.000000 6 N 5.993653 5.175360 6.092307 3.092431 1.352359 7 N 7.660598 5.274431 5.430596 4.464451 2.190561 8 N 2.553183 5.243555 7.421311 2.764417 4.375589 9 N 9.348855 12.642904 13.126116 8.980264 10.105241 10 C 7.268991 5.813990 5.996880 4.048289 2.083785 11 C 6.607179 3.969970 5.092228 3.780215 1.344173 12 C 4.096419 3.020892 5.802514 2.419221 1.447667 13 C 4.035573 2.883998 4.879473 1.404480 2.488597 14 C 2.848917 2.997880 5.891250 2.441323 3.846280 15 C 3.717708 3.808970 5.631730 2.953902 5.045658 16 C 1.733257 4.215172 7.178937 2.944300 4.279994 17 C 1.718009 6.318606 9.539281 4.985302 5.939828 18 C 2.539609 6.326722 8.790576 4.077956 5.343044 19 C 8.191606 11.531794 12.233072 7.951271 9.114106 20 C 3.986074 7.607054 9.482231 4.744692 6.035645 21 C 4.704310 8.679846 10.820027 6.054461 7.004748 22 C 6.078624 9.902078 11.610690 6.935286 7.903227 23 C 6.760618 10.171885 11.195970 6.737082 7.951165 24 C 6.292515 9.279617 9.909311 5.591264 7.112214 25 C 4.975493 7.966990 8.981292 4.462844 6.105889 26 C 5.265219 2.373880 3.622786 2.358835 2.976216 27 C 6.429390 3.622419 2.346920 2.646330 3.596873 28 C 7.599753 4.074799 1.344893 4.030590 4.596144 29 C 7.843566 3.614754 2.351571 4.944248 5.068983 30 C 6.923842 2.342252 3.608209 4.795895 4.647092 31 C 5.599970 1.354613 4.065354 3.685076 3.637968 32 H 8.069590 6.888801 6.622535 4.774555 3.125380 33 H 6.765399 3.343793 4.897643 4.260433 2.133173 34 H 4.126956 4.781712 5.735810 0.974273 3.238939 35 H 2.848864 2.275511 6.230798 3.357468 4.114775 36 H 2.453894 7.229376 10.618141 6.047847 6.865088 37 H 4.432348 8.683954 11.343063 6.555787 7.251170 38 H 6.777325 10.756406 12.649793 7.952109 8.740913 39 H 7.114982 9.724771 9.753968 5.780307 7.444271 40 H 4.914957 7.361383 7.989386 3.627608 5.630253 41 H 6.571665 4.511202 2.587078 2.247780 3.718925 42 H 8.877738 4.500885 2.596537 5.987675 6.030874 43 H 7.363195 2.555098 4.506536 5.765314 5.380540 44 H 4.130773 2.333238 6.146500 3.360561 2.075364 45 H 3.541985 3.867947 6.737299 2.709365 2.045898 46 H 4.208327 4.652220 5.517053 2.616016 5.170131 47 H 3.467263 4.384587 6.609524 3.938464 5.954738 48 H 4.613224 3.474677 4.914455 3.348212 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473374 6.432118 0.000000 9 N 9.129224 11.227802 7.624286 0.000000 10 C 1.320055 1.359440 5.759803 9.917879 0.000000 11 C 2.203396 1.321520 5.650017 11.284008 2.088249 12 C 2.438262 3.602037 3.345533 9.962257 3.475050 13 C 3.300530 4.376044 2.955623 9.967330 4.273118 14 C 4.630539 5.868223 2.474321 10.036598 5.726832 15 C 5.748338 6.878745 3.182300 10.375238 6.761210 16 C 4.757160 6.436882 1.302954 8.885035 6.016034 17 C 6.083988 8.071763 2.305144 7.760270 7.402066 18 C 5.281123 7.384923 1.379649 6.862048 6.588206 19 C 8.207007 10.361460 6.482041 1.159860 9.080747 20 C 5.645827 7.873274 2.463316 5.387456 6.876723 21 C 6.530849 8.781851 3.726328 4.831210 7.723823 22 C 7.238235 9.493682 4.871028 3.508705 8.325513 23 C 7.162244 9.377782 5.079527 2.595296 8.155178 24 C 6.362676 8.529902 4.247541 3.509260 7.353352 25 C 5.553423 7.738686 2.868482 4.832016 6.673735 26 C 3.993026 4.275871 4.420608 11.308226 4.589683 27 C 4.333024 4.331938 5.187454 11.481923 4.665042 28 C 5.394772 4.861497 6.538512 12.796411 5.475879 29 C 6.088618 5.318846 7.208862 13.881459 6.153312 30 C 5.852509 5.269374 6.681948 13.747314 6.096128 31 C 4.873194 4.766488 5.351274 12.525978 5.363014 32 H 2.099299 2.151368 6.393824 9.638210 1.080838 33 H 3.231556 2.148748 6.124052 12.220274 3.147835 34 H 3.266691 5.016020 1.926172 8.129218 4.389530 35 H 5.106434 6.101023 3.316518 10.930723 6.141674 36 H 6.955744 8.969587 3.347922 7.718645 8.262958 37 H 6.896272 9.101462 4.065801 5.634875 8.114415 38 H 8.056701 10.295921 5.827848 3.491332 9.114005 39 H 6.623736 8.678136 4.887657 3.492274 7.492366 40 H 5.165584 7.236145 2.525483 5.645530 6.256428 41 H 4.125845 4.411706 4.937683 10.680914 4.472340 42 H 7.024645 6.025594 8.283569 14.883946 6.960972 43 H 6.651574 5.946638 7.440748 14.657063 6.869565 44 H 3.262688 3.968796 4.036916 10.875117 4.124945 45 H 2.522485 4.196086 2.737460 9.113464 3.756096 46 H 5.645152 6.910146 3.002200 9.651559 6.643133 47 H 6.656289 7.875470 3.486568 10.576394 7.732310 48 H 6.074645 6.861044 4.184818 11.331508 6.938791 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346066 1.553552 0.000000 14 C 4.760561 2.549270 1.563836 0.000000 15 C 5.839174 3.921327 2.560272 1.535516 0.000000 16 C 5.443037 2.968039 2.521210 1.506480 2.487520 17 C 7.220750 4.774874 4.810211 3.917145 4.683990 18 C 6.668283 4.355239 4.256209 3.668886 4.359690 19 C 10.330024 8.891784 8.888857 8.909355 9.277169 20 C 7.372355 5.318701 5.261168 4.931390 5.495133 21 C 8.340884 6.338559 6.491835 6.137527 6.787131 22 C 9.211718 7.410131 7.553874 7.333997 7.902577 23 C 9.215241 7.603536 7.587597 7.528084 7.942593 24 C 8.348245 6.779851 6.569649 6.589185 6.879299 25 C 7.384089 5.594680 5.322113 5.229815 5.568200 26 C 3.218324 2.512413 1.526217 2.538101 3.003514 27 C 3.605826 3.567766 2.533158 3.629267 3.682335 28 C 4.237437 4.702536 3.806447 4.778965 4.684981 29 C 4.539623 5.064387 4.351028 5.133808 5.126141 30 C 4.232415 4.383418 3.849072 4.427622 4.658821 31 C 3.575466 3.107888 2.562994 3.125092 3.625035 32 H 3.131900 4.461701 5.200890 6.636395 7.615730 33 H 1.080477 2.854903 3.538959 4.812995 5.838227 34 H 4.374871 2.655332 1.924544 2.488028 3.075810 35 H 4.872747 2.750053 2.166478 1.092111 2.154494 36 H 8.144693 5.732868 5.869230 4.953817 5.683907 37 H 8.578974 6.487856 6.781065 6.303466 7.067087 38 H 10.039335 8.262413 8.510239 8.263375 8.882979 39 H 8.601890 7.243119 6.914374 7.064436 7.216374 40 H 6.851744 5.129266 4.619246 4.608385 4.789534 41 H 3.912920 3.807869 2.725423 3.871178 3.833181 42 H 5.363110 6.108966 5.433882 6.185459 6.094001 43 H 4.887196 5.066492 4.698357 5.102196 5.371845 44 H 2.733675 1.090367 2.190346 2.807896 4.226823 45 H 3.309033 1.090314 2.180516 2.761910 4.198672 46 H 6.023464 4.220530 2.781800 2.169517 1.092033 47 H 6.795332 4.715381 3.510904 2.171526 1.092348 48 H 5.800467 4.242377 2.824862 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613661 5.702192 0.000000 20 C 3.596572 2.537510 1.474676 4.227597 0.000000 21 C 4.716933 3.034777 2.503547 3.719584 1.400250 22 C 5.972914 4.411631 3.775461 2.453549 2.420880 23 C 6.316440 5.202716 4.266763 1.435436 2.792161 24 C 5.538484 4.939349 3.764799 2.453792 2.421013 25 C 4.155872 3.756633 2.486852 3.720107 1.399864 26 C 3.866641 6.243134 5.748591 10.258951 6.749644 27 C 4.882215 7.240930 6.555031 10.498502 7.364175 28 C 6.137886 8.534792 7.909066 11.834357 8.745694 29 C 6.585740 8.991417 8.551387 12.879878 9.539347 30 C 5.874188 8.214126 7.955369 12.694197 9.079975 31 C 4.527788 6.848304 6.598246 11.451451 7.747378 32 H 6.812185 8.021458 7.119176 8.896338 7.199128 33 H 5.697748 7.609033 7.193439 11.235085 8.049803 34 H 2.452973 4.195271 3.175510 7.072084 3.772356 35 H 2.120051 4.267311 4.329119 9.790055 5.699090 36 H 3.489709 1.079779 2.208780 6.611400 2.940068 37 H 4.822889 2.753571 2.729226 4.584742 2.161139 38 H 6.859515 5.077130 4.648612 2.675375 3.403673 39 H 6.179927 5.875685 4.633380 2.675760 3.403981 40 H 3.778662 4.023019 2.686509 4.593601 2.150938 41 H 4.904134 7.143527 6.283579 9.740592 6.905661 42 H 7.650928 10.059225 9.629228 13.898533 10.611247 43 H 6.517784 8.773197 8.654893 13.585946 9.854574 44 H 3.356314 5.095671 4.951257 9.788016 6.059516 45 H 2.579467 3.930859 3.509039 8.030023 4.423388 46 H 2.771817 4.805816 4.202424 8.590564 5.102896 47 H 2.697428 4.501063 4.416723 9.468508 5.611704 48 H 3.440357 5.716483 5.412509 10.249726 6.538510 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005929 9.042512 8.998190 7.904907 6.702721 27 C 8.679001 9.581282 9.337833 8.132050 7.056869 28 C 10.062199 10.964584 10.698352 9.472423 8.421655 29 C 10.818393 11.820465 11.681104 10.510636 9.378368 30 C 10.293837 11.396453 11.419682 10.343315 9.121422 31 C 8.937343 10.064396 10.147804 9.122071 7.867774 32 H 7.957384 8.391040 8.115300 7.366431 6.878117 33 H 9.046912 10.005298 10.067703 9.183005 8.135539 34 H 5.091747 5.978410 5.818378 4.709309 3.526910 35 H 6.793382 8.061472 8.385723 7.534695 6.162448 36 H 2.942638 4.261985 5.272402 5.281507 4.281307 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408492 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239173 9.026525 8.651140 7.392615 6.419274 42 H 11.896395 12.887321 12.719954 11.529841 10.419500 43 H 11.021438 12.176227 12.282810 11.252780 9.998147 44 H 6.996828 8.149182 8.469551 7.717652 6.493484 45 H 5.341697 6.429155 6.724720 6.024363 4.851615 46 H 6.461636 7.448790 7.319169 6.159504 4.928019 47 H 6.817033 7.974614 8.117504 7.145022 5.828649 48 H 7.844134 8.946277 8.938118 7.824727 6.542644 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428904 1.384948 0.000000 30 C 2.443019 2.785967 2.380730 1.390394 0.000000 31 C 1.394883 2.378962 2.720498 2.394067 1.384311 32 H 5.559793 5.492779 6.270243 7.037648 7.091104 33 H 3.049860 3.543645 3.918441 3.899913 3.446010 34 H 3.196772 3.609151 4.993491 5.876988 5.634937 35 H 2.758458 4.040162 4.998696 5.055750 4.099515 36 H 7.296783 8.316122 9.604952 10.031211 9.209442 37 H 8.304597 9.118380 10.487200 11.129017 10.480132 38 H 10.013831 10.597415 11.981597 12.807349 12.337618 39 H 8.131975 8.174683 9.462003 10.593017 10.567320 40 H 5.898311 6.137668 7.480719 8.486326 8.320397 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908192 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752665 3.992905 4.928462 4.987725 4.059045 45 H 3.461356 4.469137 5.690058 6.121647 5.430985 46 H 3.332398 3.678432 4.770659 5.476097 5.248258 47 H 4.010172 4.743007 5.666722 5.989915 5.425465 48 H 2.668751 3.205896 3.956667 4.270891 3.875547 31 32 33 34 35 31 C 0.000000 32 H 6.399861 0.000000 33 H 2.983894 4.162719 0.000000 34 H 4.434774 5.025350 4.939878 0.000000 35 H 2.823872 7.125630 4.717939 3.490892 0.000000 36 H 7.845964 8.835543 8.537841 5.235502 5.212383 37 H 9.101475 8.415120 9.218514 5.622219 6.806277 38 H 10.990922 9.137510 10.837008 6.999127 8.928240 39 H 9.422546 7.414324 9.463229 4.995951 8.072189 40 H 7.124763 6.525167 7.563373 2.752388 5.623864 41 H 3.367021 5.154718 4.126649 3.169571 4.522652 42 H 3.386795 7.796076 4.661910 6.930404 6.063034 43 H 2.135603 7.883660 3.961811 6.556506 4.572213 44 H 2.821674 5.161012 2.696171 3.633693 2.562627 45 H 4.113854 4.605393 3.796693 2.539872 3.070307 46 H 4.258923 7.389843 6.180216 2.647847 3.061403 47 H 4.432640 8.586482 6.758216 3.889011 2.512477 48 H 3.076709 7.833347 5.640792 3.742867 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726906 2.457379 0.000000 39 H 6.291866 4.957346 4.303482 0.000000 40 H 4.747488 4.298106 4.956559 2.472106 0.000000 41 H 8.219263 8.790058 10.064969 7.332760 5.455371 42 H 11.095136 12.212087 13.878712 11.571454 9.507754 43 H 9.719466 11.124037 13.085626 11.529177 9.238640 44 H 5.985758 7.000187 8.945367 8.242362 6.075960 45 H 4.836373 5.447364 7.241153 6.598930 4.561340 46 H 5.816677 6.899124 8.475730 6.380755 4.040673 47 H 5.393034 7.007447 8.908435 7.556031 5.157835 48 H 6.714302 8.125844 9.936777 8.085759 5.700217 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475718 5.984676 4.538839 0.000000 45 H 4.538499 7.176814 6.087544 1.771950 0.000000 46 H 3.518059 6.435967 6.082681 4.762075 4.411337 47 H 4.911895 6.909361 6.005879 4.906855 4.853025 48 H 3.563922 5.172120 4.573726 4.424105 4.756264 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319100 0.0729728 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4757069774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4332507404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1331 711. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000311 0.000002056 0.000001326 2 9 0.000000168 0.000001948 0.000001332 3 9 -0.000001980 -0.000000412 -0.000000413 4 8 -0.000000873 0.000000346 -0.000001281 5 7 0.000001389 -0.000000891 0.000000533 6 7 0.000001287 -0.000001391 -0.000000779 7 7 0.000001844 -0.000001132 0.000000021 8 7 -0.000000011 0.000000181 0.000000314 9 7 -0.000000083 -0.000003188 -0.000001900 10 6 0.000002190 -0.000001656 -0.000000967 11 6 0.000002342 -0.000000337 -0.000000311 12 6 0.000001450 0.000000999 0.000000600 13 6 0.000000446 -0.000000382 0.000000647 14 6 -0.000000507 0.000001194 0.000000494 15 6 -0.000001667 0.000001050 0.000000376 16 6 -0.000000883 0.000001172 0.000000458 17 6 0.000000416 0.000001139 0.000000851 18 6 -0.000000143 0.000000485 0.000000400 19 6 -0.000000075 -0.000002352 -0.000001678 20 6 -0.000000007 -0.000000348 -0.000000248 21 6 0.000000613 -0.000000370 -0.000000106 22 6 0.000000327 -0.000001005 -0.000000594 23 6 0.000000047 -0.000001864 -0.000001107 24 6 -0.000000614 -0.000001739 -0.000001251 25 6 -0.000000758 -0.000000965 -0.000000660 26 6 -0.000000275 0.000000516 0.000000263 27 6 -0.000001238 -0.000000029 0.000000158 28 6 -0.000000413 -0.000000063 -0.000000935 29 6 -0.000000905 0.000000705 0.000000622 30 6 -0.000000487 0.000001371 0.000000873 31 6 0.000000223 0.000001214 0.000000550 32 1 0.000002214 -0.000002471 -0.000000956 33 1 0.000001652 -0.000000099 0.000000374 34 1 -0.000000582 -0.000000485 -0.000000077 35 1 -0.000000152 0.000001822 0.000001052 36 1 0.000000346 0.000001478 0.000000973 37 1 0.000000895 0.000000205 0.000000268 38 1 0.000000920 -0.000001120 -0.000000527 39 1 -0.000001035 -0.000002239 -0.000001594 40 1 -0.000000996 -0.000000952 -0.000000857 41 1 -0.000001032 -0.000000703 -0.000000522 42 1 -0.000000912 0.000000785 0.000000203 43 1 -0.000000052 0.000001892 0.000001187 44 1 0.000001344 0.000000937 0.000000996 45 1 0.000001230 0.000000194 0.000000466 46 1 -0.000002065 0.000000907 0.000000081 47 1 -0.000002000 0.000001953 0.000000787 48 1 -0.000001910 0.000001643 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003188 RMS 0.000001108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000890 RMS 0.000000146 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= -7.50D-11 DEPred=-1.66D-11 R= 4.52D+00 Trust test= 4.52D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00003 0.00296 0.00332 0.00523 0.00715 Eigenvalues --- 0.00884 0.01110 0.01350 0.01609 0.01787 Eigenvalues --- 0.01893 0.01935 0.02001 0.02097 0.02144 Eigenvalues --- 0.02152 0.02170 0.02175 0.02205 0.02213 Eigenvalues --- 0.02220 0.02226 0.02238 0.02244 0.02260 Eigenvalues --- 0.02274 0.02301 0.02331 0.02412 0.02483 Eigenvalues --- 0.02804 0.02860 0.03589 0.04175 0.04397 Eigenvalues --- 0.04763 0.04966 0.05317 0.05570 0.05611 Eigenvalues --- 0.05788 0.06409 0.06527 0.06719 0.07248 Eigenvalues --- 0.07860 0.08001 0.08438 0.09515 0.10754 Eigenvalues --- 0.13557 0.15569 0.15819 0.15977 0.15992 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16019 0.16098 0.16307 0.17092 0.18444 Eigenvalues --- 0.19417 0.20114 0.21421 0.22030 0.22153 Eigenvalues --- 0.22904 0.23074 0.23505 0.23619 0.24007 Eigenvalues --- 0.24343 0.24741 0.24866 0.24981 0.25083 Eigenvalues --- 0.25543 0.25870 0.25892 0.26696 0.27520 Eigenvalues --- 0.28202 0.28666 0.29406 0.30003 0.30425 Eigenvalues --- 0.31422 0.32748 0.34228 0.34521 0.34622 Eigenvalues --- 0.34660 0.34783 0.34906 0.35098 0.35310 Eigenvalues --- 0.35438 0.35506 0.35515 0.35570 0.35618 Eigenvalues --- 0.35726 0.35897 0.35943 0.36117 0.36537 Eigenvalues --- 0.38622 0.40148 0.41227 0.42236 0.42629 Eigenvalues --- 0.43142 0.43670 0.45360 0.45853 0.46642 Eigenvalues --- 0.46802 0.47099 0.47164 0.47577 0.47802 Eigenvalues --- 0.48305 0.48397 0.49491 0.50966 0.52401 Eigenvalues --- 0.53181 0.53602 0.53762 0.55959 0.59739 Eigenvalues --- 0.63713 0.67769 1.27542 Eigenvalue 1 is 3.02D-05 Eigenvector: D18 D19 D13 D12 D17 1 -0.30019 -0.27605 0.25819 0.22848 -0.22523 D9 D62 D60 D61 D59 1 -0.21299 -0.18031 -0.16320 -0.14510 -0.14366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.23375347D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.24481 0.18153 0.22253 0.20806 0.14306 Iteration 1 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00001 0.00001 3.08668 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08131 0.00000 -0.00001 -0.00001 -0.00001 -3.08133 D13 0.06781 0.00000 0.00000 -0.00001 -0.00001 0.06780 D14 -1.58257 0.00000 0.00000 0.00000 0.00000 -1.58257 D15 2.55899 0.00000 0.00000 0.00000 0.00000 2.55899 D16 0.51529 0.00000 0.00000 0.00000 0.00000 0.51529 D17 1.48603 0.00000 0.00001 0.00000 0.00001 1.48603 D18 -0.65560 0.00000 0.00001 0.00000 0.00001 -0.65559 D19 -2.69930 0.00000 0.00001 0.00000 0.00001 -2.69929 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95273 0.00000 0.00001 0.00000 0.00000 0.95274 D31 3.07486 0.00000 0.00001 0.00000 0.00000 3.07487 D32 -1.09201 0.00000 0.00001 0.00000 0.00000 -1.09201 D33 3.07682 0.00000 0.00001 0.00000 0.00000 3.07682 D34 -1.08424 0.00000 0.00001 0.00000 0.00001 -1.08423 D35 1.03207 0.00000 0.00001 0.00000 0.00000 1.03208 D36 -1.11121 0.00000 0.00001 0.00000 0.00000 -1.11121 D37 1.01092 0.00000 0.00001 0.00000 0.00000 1.01092 D38 3.12723 0.00000 0.00001 0.00000 0.00000 3.12723 D39 -1.04233 0.00000 0.00000 0.00000 0.00001 -1.04232 D40 1.08946 0.00000 0.00000 0.00000 0.00001 1.08947 D41 -3.13060 0.00000 0.00000 0.00000 0.00001 -3.13059 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02309 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00001 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00001 -1.06453 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 0.00000 0.00000 0.00000 1.00706 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36967 0.00000 -0.00001 0.00000 -0.00001 2.36966 D64 -0.78751 0.00000 0.00000 0.00000 0.00000 -0.78752 D65 -1.76457 0.00000 -0.00001 0.00000 -0.00001 -1.76458 D66 1.36143 0.00000 0.00000 0.00000 -0.00001 1.36142 D67 0.30964 0.00000 -0.00001 0.00000 -0.00001 0.30963 D68 -2.84754 0.00000 0.00000 0.00000 0.00000 -2.84755 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 0.00000 0.00000 2.83195 D74 -0.30742 0.00000 0.00000 0.00000 0.00000 -0.30742 D75 -0.32083 0.00000 0.00000 0.00000 0.00000 -0.32083 D76 2.82298 0.00000 0.00000 0.00000 0.00000 2.82298 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.589519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927733 6.677286 2 9 0 -2.006955 10.812349 2.835643 3 9 0 2.412124 9.469363 -0.000038 4 8 0 1.072989 8.393425 4.471294 5 7 0 1.117226 11.169763 5.084396 6 7 0 2.151842 10.906621 5.914576 7 7 0 2.699486 12.551051 4.462261 8 7 0 -0.511398 7.358174 6.486237 9 7 0 3.789803 4.281811 11.978540 10 6 0 3.071499 11.759477 5.502978 11 6 0 1.463892 12.145456 4.227280 12 6 0 -0.104883 10.396152 5.145339 13 6 0 -0.064472 9.169025 4.193470 14 6 0 -1.365199 8.319465 4.372188 15 6 0 -1.373780 7.104265 3.433559 16 6 0 -1.499398 7.859326 5.800385 17 6 0 -2.209263 7.235681 8.040566 18 6 0 -0.890955 7.007093 7.765342 19 6 0 2.997847 4.744172 11.268396 20 6 0 0.109674 6.428942 8.681396 21 6 0 -0.108383 6.398443 10.064227 22 6 0 0.832838 5.843584 10.916357 23 6 0 2.017502 5.316110 10.389598 24 6 0 2.251250 5.348832 9.010505 25 6 0 1.300566 5.902519 8.167322 26 6 0 0.062503 9.652370 2.751390 27 6 0 1.188033 9.325419 1.997188 28 6 0 1.313332 9.799624 0.701616 29 6 0 0.353034 10.600213 0.105826 30 6 0 -0.775512 10.932546 0.846863 31 6 0 -0.899203 10.457734 2.141302 32 1 0 4.042622 11.816829 5.973978 33 1 0 0.794318 12.524876 3.468900 34 1 0 0.904589 7.946440 5.320443 35 1 0 -2.219789 8.957067 4.135868 36 1 0 -2.757779 7.022076 8.945788 37 1 0 -1.011541 6.825590 10.485855 38 1 0 0.658264 5.825445 11.985913 39 1 0 3.169946 4.940303 8.605389 40 1 0 1.475365 5.924164 7.098165 41 1 0 1.961327 8.705384 2.430208 42 1 0 0.485549 10.953733 -0.909408 43 1 0 -1.558824 11.555823 0.432530 44 1 0 -0.946239 11.045151 4.900756 45 1 0 -0.210237 10.061459 6.177649 46 1 0 -0.494624 6.482321 3.614690 47 1 0 -2.270403 6.502932 3.599958 48 1 0 -1.365047 7.426675 2.389986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904214 0.000000 3 F 8.727975 5.419683 0.000000 4 O 4.649162 4.244126 4.789963 0.000000 5 N 5.471853 3.865895 5.515396 2.843573 0.000000 6 N 5.993651 5.175356 6.092300 3.092433 1.352359 7 N 7.660590 5.274425 5.430607 4.464463 2.190561 8 N 2.553183 5.243554 7.421312 2.764421 4.375590 9 N 9.348854 12.642900 13.126121 8.980267 10.105236 10 C 7.268987 5.813986 5.996881 4.048299 2.083785 11 C 6.607170 3.969964 5.092234 3.780224 1.344173 12 C 4.096411 3.020893 5.802514 2.419222 1.447667 13 C 4.035570 2.883999 4.879472 1.404478 2.488596 14 C 2.848918 2.997882 5.891248 2.441322 3.846281 15 C 3.717716 3.808977 5.631727 2.953896 5.045657 16 C 1.733256 4.215170 7.178937 2.944303 4.279995 17 C 1.718009 6.318601 9.539281 4.985304 5.939821 18 C 2.539608 6.326718 8.790577 4.077958 5.343041 19 C 8.191605 11.531789 12.233075 7.951272 9.114100 20 C 3.986074 7.607050 9.482233 4.744695 6.035640 21 C 4.704309 8.679838 10.820025 6.054461 7.004737 22 C 6.078623 9.902070 11.610689 6.935286 7.903217 23 C 6.760618 10.171880 11.195972 6.737084 7.951159 24 C 6.292514 9.279615 9.909316 5.591268 7.112214 25 C 4.975493 7.966990 8.981298 4.462849 6.105891 26 C 5.265216 2.373880 3.622785 2.358833 2.976212 27 C 6.429388 3.622419 2.346920 2.646328 3.596870 28 C 7.599751 4.074800 1.344893 4.030587 4.596140 29 C 7.843564 3.614754 2.351570 4.944245 5.068977 30 C 6.923838 2.342252 3.608209 4.795893 4.647086 31 C 5.599966 1.354613 4.065354 3.685075 3.637963 32 H 8.069588 6.888796 6.622536 4.774566 3.125379 33 H 6.765387 3.343784 4.897652 4.260439 2.133173 34 H 4.126958 4.781711 5.735807 0.974273 3.238943 35 H 2.848865 2.275513 6.230794 3.357467 4.114778 36 H 2.453894 7.229369 10.618141 6.047849 6.865080 37 H 4.432347 8.683942 11.343059 6.555785 7.251155 38 H 6.777324 10.756396 12.649790 7.952108 8.740900 39 H 7.114982 9.724773 9.753976 5.780313 7.444275 40 H 4.914958 7.361386 7.989395 3.627617 5.630261 41 H 6.571663 4.511202 2.587079 2.247776 3.718923 42 H 8.877736 4.500886 2.596537 5.987672 6.030868 43 H 7.363191 2.555098 4.506536 5.765312 5.380534 44 H 4.130758 2.333240 6.146503 3.360561 2.075365 45 H 3.541980 3.867950 6.737298 2.709364 2.045898 46 H 4.208335 4.652225 5.517052 2.616008 5.170127 47 H 3.467277 4.384594 6.609520 3.938459 5.954738 48 H 4.613232 3.474686 4.914449 3.348203 5.237579 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473380 6.432125 0.000000 9 N 9.129222 11.227804 7.624285 0.000000 10 C 1.320055 1.359439 5.759811 9.917881 0.000000 11 C 2.203396 1.321520 5.650021 11.284007 2.088249 12 C 2.438261 3.602037 3.345531 9.962249 3.475049 13 C 3.300529 4.376050 2.955623 9.967328 4.273122 14 C 4.630542 5.868228 2.474320 10.036597 5.726837 15 C 5.748336 6.878750 3.182298 10.375237 6.761213 16 C 4.757164 6.436886 1.302955 8.885036 6.016040 17 C 6.083986 8.071757 2.305144 7.760269 7.402063 18 C 5.281124 7.384923 1.379648 6.862047 6.588208 19 C 8.207003 10.361461 6.482041 1.159860 9.080748 20 C 5.645826 7.873274 2.463315 5.387456 6.876726 21 C 6.530842 8.781842 3.726327 4.831209 7.723817 22 C 7.238227 9.493674 4.871027 3.508705 8.325507 23 C 7.162241 9.377783 5.079526 2.595296 8.155179 24 C 6.362679 8.529912 4.247541 3.509261 7.353362 25 C 5.553429 7.738697 2.868482 4.832016 6.673746 26 C 3.993022 4.275875 4.420609 11.308226 4.589683 27 C 4.333019 4.331948 5.187455 11.481924 4.665045 28 C 5.394765 4.861504 6.538514 12.796413 5.475879 29 C 6.088609 5.318846 7.208863 13.881460 6.153307 30 C 5.852502 5.269370 6.681948 13.747313 6.096122 31 C 4.873189 4.766486 5.351274 12.525976 5.363010 32 H 2.099299 2.151369 6.393834 9.638215 1.080838 33 H 3.231555 2.148748 6.124053 12.220271 3.147835 34 H 3.266697 5.016032 1.926176 8.129220 4.389541 35 H 5.106439 6.101026 3.316518 10.930723 6.141679 36 H 6.955740 8.969578 3.347922 7.718644 8.262953 37 H 6.896260 9.101446 4.065800 5.634875 8.114403 38 H 8.056691 10.295908 5.827847 3.491331 9.113994 39 H 6.623742 8.678153 4.887657 3.492275 7.492382 40 H 5.165596 7.236166 2.525483 5.645530 6.256448 41 H 4.125841 4.411720 4.937684 10.680917 4.472346 42 H 7.024636 6.025593 8.283569 14.883946 6.960966 43 H 6.651566 5.946630 7.440748 14.657060 6.869557 44 H 3.262687 3.968794 4.036910 10.875104 4.124943 45 H 2.522484 4.196083 2.737458 9.113451 3.756094 46 H 5.645147 6.910152 3.002197 9.651557 6.643135 47 H 6.656289 7.875475 3.486567 10.576394 7.732314 48 H 6.074641 6.861048 4.184816 11.331506 6.938792 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346070 1.553553 0.000000 14 C 4.760564 2.549272 1.563836 0.000000 15 C 5.839177 3.921328 2.560271 1.535517 0.000000 16 C 5.443038 2.968038 2.521210 1.506481 2.487522 17 C 7.220742 4.774865 4.810208 3.917146 4.683997 18 C 6.668280 4.355232 4.256206 3.668885 4.359692 19 C 10.330021 8.891775 8.888853 8.909354 9.277168 20 C 7.372353 5.318693 5.261165 4.931389 5.495134 21 C 8.340873 6.338546 6.491829 6.137525 6.787133 22 C 9.211708 7.410118 7.553868 7.333996 7.902578 23 C 9.215238 7.603526 7.587594 7.528083 7.942593 24 C 8.348250 6.779847 6.569648 6.589184 6.879297 25 C 7.384096 5.594677 5.322113 5.229816 5.568199 26 C 3.218326 2.512413 1.526217 2.538101 3.003515 27 C 3.605832 3.567766 2.533157 3.629265 3.682333 28 C 4.237441 4.702536 3.806448 4.778964 4.684980 29 C 4.539622 5.064386 4.351028 5.133808 5.126143 30 C 4.232411 4.383418 3.849073 4.427623 4.658826 31 C 3.575463 3.107889 2.562995 3.125093 3.625039 32 H 3.131900 4.461700 5.200894 6.636401 7.615734 33 H 1.080477 2.854903 3.538962 4.812995 5.838229 34 H 4.374879 2.655332 1.924543 2.488026 3.075802 35 H 4.872750 2.750058 2.166479 1.092111 2.154494 36 H 8.144682 5.732858 5.869226 4.953818 5.683915 37 H 8.578957 6.487840 6.781057 6.303464 7.067090 38 H 10.039321 8.262398 8.510232 8.263374 8.882981 39 H 8.601900 7.243117 6.914375 7.064437 7.216370 40 H 6.851758 5.129268 4.619250 4.608386 4.789531 41 H 3.912929 3.807868 2.725421 3.871175 3.833175 42 H 5.363108 6.108966 5.433882 6.185459 6.094003 43 H 4.887189 5.066492 4.698358 5.102197 5.371851 44 H 2.733674 1.090367 2.190346 2.807896 4.226825 45 H 3.309032 1.090314 2.180517 2.761914 4.198674 46 H 6.023467 4.220528 2.781797 2.169516 1.092033 47 H 6.795335 4.715384 3.510903 2.171526 1.092348 48 H 5.800469 4.242378 2.824860 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734891 6.613660 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716932 3.034776 2.503547 3.719584 1.400250 22 C 5.972914 4.411630 3.775461 2.453549 2.420880 23 C 6.316440 5.202715 4.266763 1.435436 2.792160 24 C 5.538485 4.939348 3.764799 2.453792 2.421013 25 C 4.155873 3.756632 2.486852 3.720107 1.399864 26 C 3.866641 6.243131 5.748590 10.258950 6.749643 27 C 4.882215 7.240929 6.555031 10.498503 7.364175 28 C 6.137887 8.534792 7.909066 11.834358 8.745695 29 C 6.585740 8.991415 8.551386 12.879877 9.539346 30 C 5.874187 8.214123 7.955366 12.694194 9.079973 31 C 4.527787 6.848300 6.598244 11.451448 7.747376 32 H 6.812192 8.021457 7.119180 8.896342 7.199133 33 H 5.697746 7.609022 7.193433 11.235081 8.049799 34 H 2.452976 4.195274 3.175513 7.072086 3.772359 35 H 2.120051 4.267312 4.329120 9.790054 5.699090 36 H 3.489709 1.079779 2.208780 6.611399 2.940067 37 H 4.822887 2.753571 2.729226 4.584742 2.161139 38 H 6.859514 5.077129 4.648612 2.675375 3.403673 39 H 6.179928 5.875685 4.633380 2.675760 3.403981 40 H 3.778664 4.023019 2.686509 4.593601 2.150939 41 H 4.904134 7.143527 6.283579 9.740593 6.905662 42 H 7.650928 10.059223 9.629227 13.898533 10.611246 43 H 6.517783 8.773193 8.654890 13.585943 9.854572 44 H 3.356308 5.095655 4.951244 9.788003 6.059503 45 H 2.579468 3.930851 3.509031 8.030010 4.423378 46 H 2.771818 4.805822 4.202425 8.590562 5.102895 47 H 2.697431 4.501073 4.416728 9.468508 5.611707 48 H 3.440358 5.716489 5.412511 10.249724 6.538511 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789245 2.426715 1.399145 0.000000 25 C 2.414400 2.789164 2.407568 1.386120 0.000000 26 C 8.005925 9.042507 8.998188 7.904908 6.702723 27 C 8.678998 9.581279 9.337833 8.132053 7.056873 28 C 10.062196 10.964582 10.698352 9.472427 8.421660 29 C 10.818388 11.820461 11.681103 10.510639 9.378371 30 C 10.293831 11.396448 11.419679 10.343317 9.121424 31 C 8.937337 10.064390 10.147801 9.122072 7.867775 32 H 7.957380 8.391036 8.115304 7.366444 6.878131 33 H 9.046900 10.005286 10.067698 9.183008 8.135543 34 H 5.091748 5.978411 5.818380 4.709312 3.526915 35 H 6.793381 8.061472 8.385722 7.534695 6.162449 36 H 2.942638 4.261985 5.272402 5.281506 4.281306 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408492 3.873000 39 H 3.873219 3.408601 2.157025 1.083982 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239171 9.026523 8.651140 7.392619 6.419278 42 H 11.896390 12.887317 12.719954 11.529844 10.419503 43 H 11.021431 12.176221 12.282807 11.252780 9.998148 44 H 6.996809 8.149164 8.469537 7.717644 6.493477 45 H 5.341681 6.429139 6.724706 6.024354 4.851608 46 H 6.461637 7.448791 7.319167 6.159501 4.928016 47 H 6.817039 7.974618 8.117505 7.145020 5.828647 48 H 7.844135 8.946277 8.938116 7.824725 6.542642 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559793 5.492782 6.270242 7.037643 7.091098 33 H 3.049863 3.543652 3.918448 3.899913 3.446006 34 H 3.196770 3.609148 4.993488 5.876985 5.634935 35 H 2.758456 4.040159 4.998693 5.055747 4.099513 36 H 7.296780 8.316121 9.604951 10.031208 9.209438 37 H 8.304589 9.118374 10.487194 11.129009 10.480122 38 H 10.013825 10.597410 11.981593 12.807343 12.337610 39 H 8.131979 8.174689 9.462010 10.593023 10.567324 40 H 5.898317 6.137675 7.480727 8.486333 8.320403 41 H 2.146037 1.081634 2.145993 3.402901 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752667 3.992907 4.928466 4.987728 4.059049 45 H 3.461357 4.469135 5.690058 6.121647 5.430986 46 H 3.332399 3.678431 4.770660 5.476100 5.248263 47 H 4.010172 4.743004 5.666720 5.989916 5.425469 48 H 2.668750 3.205891 3.956664 4.270893 3.875553 31 32 33 34 35 31 C 0.000000 32 H 6.399858 0.000000 33 H 2.983891 4.162719 0.000000 34 H 4.434773 5.025363 4.939884 0.000000 35 H 2.823871 7.125635 4.717939 3.490891 0.000000 36 H 7.845960 8.835540 8.537827 5.235505 5.212384 37 H 9.101465 8.415109 9.218495 5.622218 6.806276 38 H 10.990914 9.137501 10.836992 6.999127 8.928239 39 H 9.422550 7.414344 9.463238 4.995955 8.072190 40 H 7.124768 6.525189 7.563384 2.752395 5.623865 41 H 3.367021 5.154724 4.126659 3.169567 4.522649 42 H 3.386795 7.796070 4.661910 6.930401 6.063031 43 H 2.135603 7.883652 3.961803 6.556505 4.572212 44 H 2.821677 5.161011 2.696170 3.633692 2.562631 45 H 4.113856 4.605390 3.796692 2.539871 3.070318 46 H 4.258927 7.389845 6.180218 2.647836 3.061402 47 H 4.432644 8.586487 6.758217 3.889005 2.512477 48 H 3.076714 7.833347 5.640794 3.742858 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726906 2.457379 0.000000 39 H 6.291866 4.957347 4.303483 0.000000 40 H 4.747487 4.298106 4.956560 2.472107 0.000000 41 H 8.219262 8.790052 10.064965 7.332766 5.455379 42 H 11.095134 12.212079 13.878706 11.571460 9.507761 43 H 9.719461 11.124027 13.085617 11.529180 9.238646 44 H 5.985741 7.000164 8.945346 8.242357 6.075959 45 H 4.836363 5.447346 7.241135 6.598924 4.561339 46 H 5.816684 6.899127 8.475731 6.380750 4.040668 47 H 5.393046 7.007455 8.908441 7.556027 5.157829 48 H 6.714309 8.125846 9.936778 8.085756 5.700213 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475719 5.984679 4.538843 0.000000 45 H 4.538496 7.176813 6.087545 1.771950 0.000000 46 H 3.518054 6.435971 6.082687 4.762073 4.411334 47 H 4.911889 6.909362 6.005885 4.906857 4.853029 48 H 3.563913 5.172121 4.573734 4.424109 4.756266 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319101 0.0729728 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4758620639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334058235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3670 3580. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3670 3580. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000065 0.000001859 0.000001302 2 9 0.000000377 0.000001848 0.000001241 3 9 -0.000001483 -0.000000566 -0.000000728 4 8 -0.000000426 -0.000000095 -0.000000522 5 7 0.000001246 -0.000000354 0.000000159 6 7 0.000001432 -0.000000923 -0.000000333 7 7 0.000002463 -0.000001371 -0.000000449 8 7 -0.000000221 0.000000540 -0.000000028 9 7 0.000000084 -0.000003145 -0.000001875 10 6 0.000002221 -0.000001793 -0.000000715 11 6 0.000001667 -0.000000781 0.000000080 12 6 0.000001419 0.000000282 0.000000327 13 6 -0.000000344 0.000000316 0.000000156 14 6 -0.000000477 0.000001269 0.000000533 15 6 -0.000001620 0.000001121 0.000000483 16 6 -0.000000210 0.000001078 0.000000618 17 6 0.000000325 0.000001251 0.000000643 18 6 -0.000000059 0.000000339 0.000000548 19 6 -0.000000412 -0.000002387 -0.000001808 20 6 0.000000020 -0.000000340 -0.000000281 21 6 0.000000539 -0.000000422 -0.000000305 22 6 0.000000717 -0.000001237 -0.000000633 23 6 -0.000000013 -0.000001792 -0.000000996 24 6 -0.000000537 -0.000001743 -0.000001001 25 6 -0.000000823 -0.000000812 -0.000000602 26 6 -0.000000465 0.000000518 0.000000246 27 6 -0.000000972 0.000000012 -0.000000102 28 6 -0.000001198 0.000000137 -0.000000257 29 6 -0.000000753 0.000000651 0.000000423 30 6 -0.000000406 0.000001333 0.000000743 31 6 0.000000032 0.000001269 0.000000894 32 1 0.000002272 -0.000002435 -0.000000976 33 1 0.000001691 -0.000000015 0.000000384 34 1 -0.000000416 -0.000000520 -0.000000013 35 1 -0.000000152 0.000001934 0.000001063 36 1 0.000000346 0.000001475 0.000000979 37 1 0.000000869 0.000000132 0.000000271 38 1 0.000000892 -0.000001164 -0.000000595 39 1 -0.000001083 -0.000002162 -0.000001575 40 1 -0.000000998 -0.000000908 -0.000000865 41 1 -0.000001058 -0.000000635 -0.000000624 42 1 -0.000000975 0.000000787 0.000000234 43 1 -0.000000066 0.000001885 0.000001170 44 1 0.000001358 0.000001045 0.000000892 45 1 0.000001245 0.000000166 0.000000444 46 1 -0.000002115 0.000000838 0.000000030 47 1 -0.000002066 0.000001913 0.000000802 48 1 -0.000001933 0.000001600 0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000432 RMS 0.000000117 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= 4.55D-11 DEPred=-1.59D-11 R=-2.86D+00 Trust test=-2.86D+00 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00232 0.00311 0.00523 0.00758 Eigenvalues --- 0.00952 0.00997 0.01200 0.01492 0.01825 Eigenvalues --- 0.01867 0.01968 0.02059 0.02111 0.02124 Eigenvalues --- 0.02153 0.02165 0.02176 0.02185 0.02205 Eigenvalues --- 0.02213 0.02223 0.02229 0.02243 0.02246 Eigenvalues --- 0.02262 0.02281 0.02318 0.02469 0.02531 Eigenvalues --- 0.02674 0.03039 0.03516 0.03748 0.04273 Eigenvalues --- 0.04613 0.05078 0.05213 0.05485 0.05582 Eigenvalues --- 0.05639 0.06130 0.06457 0.06790 0.06923 Eigenvalues --- 0.08245 0.08434 0.08491 0.09469 0.11154 Eigenvalues --- 0.13956 0.14756 0.15810 0.15885 0.15983 Eigenvalues --- 0.15997 0.15998 0.16002 0.16003 0.16007 Eigenvalues --- 0.16026 0.16050 0.16118 0.17290 0.18322 Eigenvalues --- 0.19231 0.19969 0.21315 0.21920 0.22038 Eigenvalues --- 0.22469 0.22945 0.23095 0.23627 0.23990 Eigenvalues --- 0.24188 0.24682 0.24906 0.24994 0.25011 Eigenvalues --- 0.25583 0.25873 0.26057 0.26761 0.27482 Eigenvalues --- 0.27592 0.29150 0.30033 0.30088 0.30933 Eigenvalues --- 0.32647 0.33014 0.33932 0.34545 0.34561 Eigenvalues --- 0.34632 0.34755 0.35078 0.35216 0.35310 Eigenvalues --- 0.35404 0.35502 0.35565 0.35589 0.35625 Eigenvalues --- 0.35854 0.35927 0.36048 0.36120 0.36936 Eigenvalues --- 0.38388 0.40049 0.40827 0.41961 0.42569 Eigenvalues --- 0.43072 0.43669 0.45259 0.45856 0.46097 Eigenvalues --- 0.46882 0.46913 0.47095 0.47151 0.47698 Eigenvalues --- 0.47971 0.48383 0.50288 0.51424 0.52554 Eigenvalues --- 0.52886 0.53342 0.54054 0.55976 0.59628 Eigenvalues --- 0.63320 0.67399 1.27726 Eigenvalue 1 is 1.99D-05 Eigenvector: D73 D65 D63 D75 D74 1 0.30510 -0.29138 -0.29033 0.28107 0.26877 D66 D64 D67 D76 D68 1 -0.26838 -0.26734 -0.25005 0.24475 -0.22706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-7.83920496D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24208 0.25182 0.40095 0.40682 -0.30168 Iteration 1 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26448 0.00000 0.00000 0.00000 0.00001 1.26449 D6 -0.84895 0.00000 0.00000 0.00000 0.00001 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00001 -2.94998 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 0.00000 0.00000 0.00000 3.08668 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08133 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06780 0.00000 0.00001 0.00000 0.00001 0.06780 D14 -1.58257 0.00000 0.00000 0.00000 0.00000 -1.58258 D15 2.55899 0.00000 0.00000 0.00000 -0.00001 2.55898 D16 0.51529 0.00000 0.00000 0.00000 0.00000 0.51529 D17 1.48603 0.00000 -0.00001 0.00000 -0.00001 1.48603 D18 -0.65559 0.00000 -0.00001 0.00000 -0.00001 -0.65560 D19 -2.69929 0.00000 -0.00001 0.00000 -0.00001 -2.69929 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95274 0.00000 0.00000 0.00000 0.00000 0.95274 D31 3.07487 0.00000 0.00000 0.00000 0.00000 3.07487 D32 -1.09201 0.00000 0.00000 0.00000 0.00000 -1.09201 D33 3.07682 0.00000 0.00000 0.00000 0.00000 3.07682 D34 -1.08423 0.00000 0.00000 0.00000 0.00000 -1.08423 D35 1.03208 0.00000 0.00000 0.00000 0.00000 1.03208 D36 -1.11121 0.00000 0.00000 0.00000 0.00000 -1.11121 D37 1.01092 0.00000 0.00000 0.00000 0.00000 1.01092 D38 3.12723 0.00000 0.00000 0.00000 0.00000 3.12723 D39 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D40 1.08947 0.00000 0.00000 0.00000 0.00000 1.08947 D41 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13059 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02309 0.00000 0.00000 0.00000 0.00000 -1.02309 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06453 0.00000 0.00000 0.00000 0.00000 -1.06453 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 0.00000 -0.00001 -0.00001 1.00705 D55 3.10352 0.00000 0.00000 -0.00001 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 -0.00001 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 -0.00001 -0.00001 -1.13154 D58 0.96493 0.00000 0.00000 -0.00001 -0.00001 0.96493 D59 3.05544 0.00000 0.00000 -0.00001 -0.00001 3.05543 D60 3.08502 0.00000 0.00000 -0.00001 -0.00001 3.08502 D61 -1.10170 0.00000 0.00000 -0.00001 -0.00001 -1.10170 D62 0.98881 0.00000 0.00000 -0.00001 -0.00001 0.98880 D63 2.36966 0.00000 0.00000 -0.00001 0.00000 2.36966 D64 -0.78752 0.00000 0.00000 0.00000 0.00000 -0.78752 D65 -1.76458 0.00000 0.00000 -0.00001 0.00000 -1.76459 D66 1.36142 0.00000 0.00000 0.00000 0.00000 1.36142 D67 0.30963 0.00000 0.00000 -0.00001 0.00000 0.30963 D68 -2.84755 0.00000 0.00000 0.00000 0.00000 -2.84755 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83195 0.00000 0.00000 0.00001 0.00002 2.83197 D74 -0.30742 0.00000 0.00000 0.00001 0.00002 -0.30741 D75 -0.32083 0.00000 0.00000 0.00001 0.00002 -0.32082 D76 2.82298 0.00000 0.00000 0.00001 0.00002 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02213 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10873 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.415025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927741 6.677290 2 9 0 -2.006954 10.812354 2.835643 3 9 0 2.412121 9.469354 -0.000040 4 8 0 1.072989 8.393428 4.471295 5 7 0 1.117225 11.169765 5.084397 6 7 0 2.151839 10.906624 5.914580 7 7 0 2.699490 12.551046 4.462259 8 7 0 -0.511398 7.358174 6.486237 9 7 0 3.789804 4.281809 11.978537 10 6 0 3.071499 11.759476 5.502981 11 6 0 1.463896 12.145454 4.227278 12 6 0 -0.104883 10.396154 5.145339 13 6 0 -0.064472 9.169026 4.193471 14 6 0 -1.365199 8.319466 4.372189 15 6 0 -1.373781 7.104265 3.433560 16 6 0 -1.499399 7.859328 5.800386 17 6 0 -2.209262 7.235688 8.040569 18 6 0 -0.890955 7.007096 7.765343 19 6 0 2.997848 4.744171 11.268393 20 6 0 0.109674 6.428944 8.681396 21 6 0 -0.108389 6.398429 10.064226 22 6 0 0.832832 5.843569 10.916354 23 6 0 2.017503 5.316109 10.389596 24 6 0 2.251257 5.348846 9.010505 25 6 0 1.300572 5.902534 8.167322 26 6 0 0.062502 9.652370 2.751390 27 6 0 1.188031 9.325416 1.997188 28 6 0 1.313330 9.799618 0.701615 29 6 0 0.353032 10.600207 0.105825 30 6 0 -0.775513 10.932544 0.846862 31 6 0 -0.899203 10.457735 2.141301 32 1 0 4.042621 11.816827 5.973984 33 1 0 0.794323 12.524872 3.468896 34 1 0 0.904588 7.946439 5.320443 35 1 0 -2.219787 8.957070 4.135868 36 1 0 -2.757779 7.022086 8.945791 37 1 0 -1.011552 6.825565 10.485853 38 1 0 0.658253 5.825418 11.985909 39 1 0 3.169957 4.940329 8.605389 40 1 0 1.475376 5.924190 7.098166 41 1 0 1.961324 8.705379 2.430208 42 1 0 0.485547 10.953725 -0.909411 43 1 0 -1.558824 11.555821 0.432528 44 1 0 -0.946240 11.045154 4.900758 45 1 0 -0.210237 10.061460 6.177649 46 1 0 -0.494623 6.482325 3.614688 47 1 0 -2.270402 6.502931 3.599964 48 1 0 -1.365052 7.426677 2.389988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904215 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649161 4.244126 4.789961 0.000000 5 N 5.471848 3.865893 5.515401 2.843572 0.000000 6 N 5.993644 5.175355 6.092308 3.092434 1.352358 7 N 7.660586 5.274424 5.430609 4.464457 2.190561 8 N 2.553183 5.243556 7.421310 2.764421 4.375591 9 N 9.348854 12.642900 13.126116 8.980265 10.105235 10 C 7.268981 5.813984 5.996888 4.048296 2.083785 11 C 6.607167 3.969962 5.092234 3.780218 1.344174 12 C 4.096408 3.020892 5.802516 2.419221 1.447666 13 C 4.035569 2.884000 4.879472 1.404478 2.488597 14 C 2.848919 2.997884 5.891245 2.441322 3.846280 15 C 3.717719 3.808981 5.631723 2.953898 5.045658 16 C 1.733256 4.215172 7.178935 2.944304 4.279995 17 C 1.718008 6.318602 9.539279 4.985303 5.939817 18 C 2.539608 6.326720 8.790575 4.077958 5.343039 19 C 8.191604 11.531789 12.233071 7.951270 9.114099 20 C 3.986073 7.607051 9.482230 4.744694 6.035640 21 C 4.704308 8.679843 10.820027 6.054465 7.004746 22 C 6.078621 9.902075 11.610690 6.935289 7.903225 23 C 6.760617 10.171881 11.195968 6.737082 7.951159 24 C 6.292514 9.279611 9.909307 5.591262 7.112204 25 C 4.975493 7.966985 8.981289 4.462842 6.105879 26 C 5.265215 2.373881 3.622785 2.358833 2.976214 27 C 6.429386 3.622419 2.346920 2.646327 3.596874 28 C 7.599750 4.074800 1.344892 4.030586 4.596145 29 C 7.843562 3.614754 2.351570 4.944244 5.068981 30 C 6.923837 2.342252 3.608209 4.795893 4.647089 31 C 5.599966 1.354614 4.065354 3.685075 3.637964 32 H 8.069580 6.888795 6.622546 4.774562 3.125379 33 H 6.765385 3.343782 4.897649 4.260433 2.133173 34 H 4.126956 4.781712 5.735805 0.974274 3.238945 35 H 2.848866 2.275514 6.230790 3.357466 4.114775 36 H 2.453893 7.229369 10.618139 6.047849 6.865075 37 H 4.432344 8.683952 11.343064 6.555792 7.251172 38 H 6.777322 10.756404 12.649794 7.952113 8.740913 39 H 7.114982 9.724765 9.753963 5.780302 7.444257 40 H 4.914958 7.361376 7.989381 3.627602 5.630239 41 H 6.571661 4.511202 2.587080 2.247774 3.718927 42 H 8.877735 4.500886 2.596536 5.987671 6.030873 43 H 7.363191 2.555098 4.506536 5.765312 5.380536 44 H 4.130754 2.333240 6.146508 3.360562 2.075365 45 H 3.541975 3.867950 6.737299 2.709362 2.045897 46 H 4.208340 4.652226 5.517043 2.616008 5.170125 47 H 3.467278 4.384600 6.609517 3.938459 5.954737 48 H 4.613231 3.474687 4.914448 3.348208 5.237580 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473380 6.432124 0.000000 9 N 9.129221 11.227800 7.624284 0.000000 10 C 1.320055 1.359439 5.759810 9.917877 0.000000 11 C 2.203396 1.321520 5.650021 11.284005 2.088249 12 C 2.438259 3.602037 3.345533 9.962249 3.475048 13 C 3.300530 4.376048 2.955623 9.967326 4.273121 14 C 4.630541 5.868226 2.474320 10.036596 5.726836 15 C 5.748338 6.878748 3.182296 10.375234 6.761213 16 C 4.757162 6.436884 1.302955 8.885035 6.016038 17 C 6.083979 8.071752 2.305145 7.760269 7.402057 18 C 5.281121 7.384920 1.379649 6.862047 6.588205 19 C 8.207002 10.361457 6.482040 1.159860 9.080744 20 C 5.645824 7.873272 2.463315 5.387456 6.876722 21 C 6.530851 8.781851 3.726329 4.831209 7.723825 22 C 7.238236 9.493683 4.871028 3.508705 8.325515 23 C 7.162240 9.377780 5.079526 2.595295 8.155176 24 C 6.362667 8.529897 4.247539 3.509261 7.353346 25 C 5.553415 7.738681 2.868479 4.832016 6.673730 26 C 3.993025 4.275874 4.420608 11.308224 4.589685 27 C 4.333026 4.331948 5.187453 11.481921 4.665049 28 C 5.394773 4.861507 6.538512 12.796410 5.475885 29 C 6.088615 5.318849 7.208861 13.881457 6.153313 30 C 5.852506 5.269373 6.681948 13.747311 6.096127 31 C 4.873191 4.766486 5.351275 12.525975 5.363012 32 H 2.099298 2.151369 6.393831 9.638208 1.080838 33 H 3.231555 2.148748 6.124053 12.220269 3.147835 34 H 3.266701 5.016031 1.926175 8.129218 4.389542 35 H 5.106436 6.101023 3.316518 10.930722 6.141676 36 H 6.955733 8.969573 3.347923 7.718646 8.262947 37 H 6.896276 9.101464 4.065803 5.634875 8.114419 38 H 8.056705 10.295923 5.827849 3.491331 9.114009 39 H 6.623723 8.678127 4.887654 3.492275 7.492356 40 H 5.165571 7.236137 2.525478 5.645530 6.256420 41 H 4.125848 4.411720 4.937680 10.680912 4.472351 42 H 7.024642 6.025596 8.283568 14.883943 6.960973 43 H 6.651570 5.946634 7.440749 14.657060 6.869561 44 H 3.262685 3.968796 4.036911 10.875104 4.124943 45 H 2.522481 4.196084 2.737459 9.113451 3.756092 46 H 5.645147 6.910146 3.002197 9.651556 6.643132 47 H 6.656289 7.875473 3.486561 10.576387 7.732312 48 H 6.074645 6.861047 4.184815 11.331505 6.938794 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346068 1.553554 0.000000 14 C 4.760563 2.549272 1.563836 0.000000 15 C 5.839176 3.921329 2.560272 1.535517 0.000000 16 C 5.443038 2.968038 2.521210 1.506481 2.487522 17 C 7.220740 4.774863 4.810207 3.917146 4.683998 18 C 6.668279 4.355232 4.256206 3.668885 4.359691 19 C 10.330019 8.891775 8.888851 8.909352 9.277165 20 C 7.372352 5.318693 5.261164 4.931388 5.495132 21 C 8.340883 6.338554 6.491833 6.137527 6.787131 22 C 9.211717 7.410126 7.553872 7.333996 7.902575 23 C 9.215237 7.603527 7.587592 7.528082 7.942590 24 C 8.348237 6.779839 6.569641 6.589181 6.879295 25 C 7.384082 5.594668 5.322106 5.229812 5.568198 26 C 3.218325 2.512414 1.526218 2.538100 3.003515 27 C 3.605831 3.567767 2.533157 3.629263 3.682330 28 C 4.237442 4.702539 3.806448 4.778962 4.684977 29 C 4.539623 5.064388 4.351027 5.133806 5.126140 30 C 4.232413 4.383419 3.849073 4.427622 4.658825 31 C 3.575462 3.107890 2.562996 3.125093 3.625040 32 H 3.131900 4.461698 5.200893 6.636399 7.615733 33 H 1.080477 2.854903 3.538960 4.812994 5.838227 34 H 4.374878 2.655334 1.924542 2.488025 3.075800 35 H 4.872747 2.750057 2.166478 1.092111 2.154495 36 H 8.144679 5.732855 5.869225 4.953818 5.683916 37 H 8.578975 6.487854 6.781065 6.303467 7.067087 38 H 10.039336 8.262410 8.510238 8.263375 8.882978 39 H 8.601879 7.243104 6.914364 7.064432 7.216369 40 H 6.851733 5.129251 4.619236 4.608380 4.789531 41 H 3.912928 3.807869 2.725420 3.871172 3.833171 42 H 5.363110 6.108967 5.433882 6.185457 6.094000 43 H 4.887191 5.066494 4.698358 5.102197 5.371851 44 H 2.733677 1.090367 2.190348 2.807897 4.226827 45 H 3.309033 1.090314 2.180516 2.761913 4.198673 46 H 6.023462 4.220527 2.781795 2.169516 1.092033 47 H 6.795334 4.715384 3.510903 2.171526 1.092347 48 H 5.800468 4.242379 2.824861 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734891 6.613660 5.702190 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716933 3.034774 2.503546 3.719584 1.400250 22 C 5.972915 4.411628 3.775461 2.453549 2.420880 23 C 6.316439 5.202715 4.266763 1.435435 2.792161 24 C 5.538483 4.939349 3.764799 2.453792 2.421012 25 C 4.155871 3.756634 2.486852 3.720107 1.399863 26 C 3.866641 6.243131 5.748589 10.258948 6.749642 27 C 4.882214 7.240927 6.555029 10.498500 7.364173 28 C 6.137886 8.534790 7.909065 11.834355 8.745693 29 C 6.585738 8.991413 8.551384 12.879874 9.539344 30 C 5.874187 8.214123 7.955366 12.694193 9.079972 31 C 4.527787 6.848300 6.598244 11.451447 7.747376 32 H 6.812188 8.021449 7.119174 8.896335 7.199127 33 H 5.697746 7.609020 7.193433 11.235079 8.049798 34 H 2.452975 4.195273 3.175512 7.072084 3.772358 35 H 2.120051 4.267313 4.329120 9.790053 5.699090 36 H 3.489709 1.079779 2.208781 6.611401 2.940069 37 H 4.822889 2.753565 2.729225 4.584742 2.161139 38 H 6.859515 5.077126 4.648611 2.675374 3.403673 39 H 6.179926 5.875686 4.633380 2.675760 3.403981 40 H 3.778660 4.023022 2.686509 4.593600 2.150938 41 H 4.904131 7.143524 6.283576 9.740589 6.905658 42 H 7.650927 10.059222 9.629226 13.898530 10.611244 43 H 6.517783 8.773193 8.654891 13.585942 9.854572 44 H 3.356308 5.095652 4.951243 9.788002 6.059502 45 H 2.579467 3.930847 3.509029 8.030009 4.423377 46 H 2.771820 4.805826 4.202428 8.590561 5.102896 47 H 2.697428 4.501072 4.416723 9.468501 5.611701 48 H 3.440357 5.716489 5.412510 10.249723 6.538510 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005929 9.042511 8.998187 7.904902 6.702716 27 C 8.679001 9.581281 9.337831 8.132046 7.056865 28 C 10.062199 10.964584 10.698350 9.472419 8.421652 29 C 10.818391 11.820463 11.681100 10.510631 9.378364 30 C 10.293835 11.396452 11.419678 10.343311 9.121418 31 C 8.937342 10.064394 10.147801 9.122066 7.867769 32 H 7.957386 8.391041 8.115298 7.366425 6.878112 33 H 9.046909 10.005295 10.067697 9.182997 8.135531 34 H 5.091751 5.978414 5.818378 4.709305 3.526907 35 H 6.793384 8.061474 8.385722 7.534692 6.162446 36 H 2.942636 4.261984 5.272404 5.281511 4.281310 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408492 3.873000 39 H 3.873218 3.408601 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239172 9.026523 8.651137 7.392610 6.419269 42 H 11.896393 12.887320 12.719951 11.529836 10.419495 43 H 11.021436 12.176225 12.282806 11.252775 9.998142 44 H 6.996816 8.149170 8.469537 7.717637 6.493469 45 H 5.341689 6.429146 6.724707 6.024346 4.851598 46 H 6.461636 7.448789 7.319167 6.159502 4.928017 47 H 6.817030 7.974609 8.117498 7.145017 5.828644 48 H 7.844133 8.946276 8.938116 7.824725 6.542642 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825211 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394066 1.384311 32 H 5.559795 5.492788 6.270250 7.037650 7.091103 33 H 3.049859 3.543649 3.918446 3.899912 3.446006 34 H 3.196770 3.609147 4.993488 5.876984 5.634935 35 H 2.758453 4.040156 4.998690 5.055744 4.099511 36 H 7.296779 8.316119 9.604950 10.031206 9.209436 37 H 8.304597 9.118380 10.487201 11.129016 10.480131 38 H 10.013832 10.597415 11.981598 12.807349 12.337617 39 H 8.131968 8.174677 9.461998 10.593011 10.567314 40 H 5.898304 6.137661 7.480713 8.486320 8.320391 41 H 2.146036 1.081635 2.145994 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162205 1.083386 44 H 2.752670 3.992910 4.928471 4.987732 4.059053 45 H 3.461357 4.469136 5.690059 6.121648 5.430987 46 H 3.332395 3.678424 4.770652 5.476093 5.248258 47 H 4.010173 4.743002 5.666719 5.989915 5.425471 48 H 2.668751 3.205891 3.956663 4.270890 3.875551 31 32 33 34 35 31 C 0.000000 32 H 6.399860 0.000000 33 H 2.983889 4.162719 0.000000 34 H 4.434773 5.025363 4.939882 0.000000 35 H 2.823869 7.125632 4.717936 3.490889 0.000000 36 H 7.845959 8.835531 8.537825 5.235504 5.212385 37 H 9.101474 8.415124 9.218513 5.622225 6.806280 38 H 10.990921 9.137514 10.837007 6.999132 8.928242 39 H 9.422540 7.414314 9.463218 4.995945 8.072185 40 H 7.124757 6.525159 7.563361 2.752378 5.623859 41 H 3.367021 5.154731 4.126655 3.169564 4.522644 42 H 3.386795 7.796078 4.661911 6.930400 6.063028 43 H 2.135603 7.883657 3.961804 6.556505 4.572211 44 H 2.821680 5.161010 2.696174 3.633694 2.562630 45 H 4.113856 4.605387 3.796694 2.539873 3.070315 46 H 4.258925 7.389842 6.180211 2.647833 3.061402 47 H 4.432646 8.586484 6.758216 3.889000 2.512479 48 H 3.076714 7.833350 5.640792 3.742858 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726903 2.457379 0.000000 39 H 6.291871 4.957346 4.303482 0.000000 40 H 4.747493 4.298106 4.956559 2.472106 0.000000 41 H 8.219259 8.790057 10.064969 7.332752 5.455363 42 H 11.095132 12.212086 13.878712 11.571448 9.507747 43 H 9.719460 11.124036 13.085625 11.529170 9.238635 44 H 5.985736 7.000177 8.945356 8.242345 6.075943 45 H 4.836359 5.447361 7.241147 6.598910 4.561320 46 H 5.816689 6.899126 8.475729 6.380751 4.040671 47 H 5.393044 7.007444 8.908430 7.556025 5.157830 48 H 6.714309 8.125844 9.936776 8.085756 5.700214 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475722 5.984684 4.538846 0.000000 45 H 4.538496 7.176815 6.087546 1.771949 0.000000 46 H 3.518045 6.435963 6.082683 4.762073 4.411332 47 H 4.911884 6.909362 6.005888 4.906858 4.853027 48 H 3.563913 5.172119 4.573732 4.424109 4.756265 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319101 0.0729729 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4761359602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4336797070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000015 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3666 3576. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3666 3576. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 0.000001976 0.000001037 2 9 0.000000530 0.000001703 0.000001096 3 9 -0.000001302 -0.000000629 -0.000000891 4 8 -0.000000351 -0.000000784 0.000000165 5 7 0.000001610 0.000000046 -0.000000200 6 7 0.000001918 -0.000001136 -0.000000287 7 7 0.000002330 -0.000001165 -0.000000282 8 7 -0.000000711 0.000000553 0.000000292 9 7 -0.000000238 -0.000002964 -0.000002141 10 6 0.000002031 -0.000001962 -0.000000597 11 6 0.000001570 -0.000000936 0.000000249 12 6 0.000000655 -0.000000235 0.000000450 13 6 -0.000000484 0.000001110 -0.000000079 14 6 -0.000000623 0.000001145 0.000000839 15 6 -0.000001553 0.000001600 0.000000574 16 6 0.000000081 0.000001146 0.000000689 17 6 0.000000069 0.000001232 0.000000593 18 6 0.000000232 0.000000392 0.000000112 19 6 0.000000238 -0.000002797 -0.000001234 20 6 0.000000027 -0.000000316 -0.000000037 21 6 0.000000474 -0.000000452 -0.000000267 22 6 0.000000685 -0.000001061 -0.000000653 23 6 -0.000000317 -0.000001573 -0.000001227 24 6 -0.000000631 -0.000001766 -0.000001154 25 6 -0.000000565 -0.000001011 -0.000000750 26 6 -0.000000550 0.000000449 0.000000377 27 6 -0.000000696 -0.000000106 -0.000000387 28 6 -0.000001456 0.000000107 0.000000360 29 6 -0.000000758 0.000000748 0.000000011 30 6 -0.000000229 0.000001329 0.000000793 31 6 -0.000000186 0.000001359 0.000001154 32 1 0.000002336 -0.000002352 -0.000001078 33 1 0.000001747 0.000000001 0.000000317 34 1 -0.000000249 -0.000000171 -0.000000542 35 1 -0.000000359 0.000001896 0.000001070 36 1 0.000000508 0.000001486 0.000001009 37 1 0.000000957 0.000000185 0.000000331 38 1 0.000000925 -0.000001084 -0.000000462 39 1 -0.000001026 -0.000002294 -0.000001630 40 1 -0.000001031 -0.000001004 -0.000000766 41 1 -0.000001083 -0.000000570 -0.000000689 42 1 -0.000001057 0.000000828 0.000000320 43 1 -0.000000089 0.000001922 0.000001149 44 1 0.000001434 0.000000967 0.000000724 45 1 0.000001341 0.000000255 0.000000463 46 1 -0.000002100 0.000000709 -0.000000011 47 1 -0.000002092 0.000001823 0.000000717 48 1 -0.000001921 0.000001400 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002964 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 0.000000446 RMS 0.000000103 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= 8.28D-11 DEPred=-1.42D-11 R=-5.85D+00 Trust test=-5.85D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00007 0.00222 0.00300 0.00376 0.00536 Eigenvalues --- 0.00881 0.00981 0.01267 0.01558 0.01736 Eigenvalues --- 0.01929 0.01968 0.02000 0.02101 0.02113 Eigenvalues --- 0.02156 0.02171 0.02177 0.02207 0.02210 Eigenvalues --- 0.02221 0.02229 0.02240 0.02244 0.02257 Eigenvalues --- 0.02274 0.02294 0.02351 0.02442 0.02490 Eigenvalues --- 0.02784 0.02967 0.03673 0.04326 0.04450 Eigenvalues --- 0.04978 0.05026 0.05502 0.05572 0.05627 Eigenvalues --- 0.05910 0.06326 0.06621 0.06851 0.07064 Eigenvalues --- 0.07702 0.08334 0.08575 0.09556 0.11543 Eigenvalues --- 0.13905 0.15489 0.15635 0.15831 0.15988 Eigenvalues --- 0.15990 0.16001 0.16001 0.16002 0.16006 Eigenvalues --- 0.16019 0.16046 0.16153 0.18049 0.18330 Eigenvalues --- 0.19293 0.19487 0.21389 0.22052 0.22150 Eigenvalues --- 0.22692 0.22913 0.23145 0.23517 0.23862 Eigenvalues --- 0.24133 0.24656 0.24766 0.24954 0.25037 Eigenvalues --- 0.25287 0.25748 0.25950 0.26335 0.27131 Eigenvalues --- 0.28601 0.29077 0.29499 0.30769 0.31205 Eigenvalues --- 0.32386 0.33317 0.34244 0.34525 0.34597 Eigenvalues --- 0.34627 0.34764 0.35059 0.35116 0.35413 Eigenvalues --- 0.35503 0.35515 0.35557 0.35575 0.35608 Eigenvalues --- 0.35860 0.35938 0.36021 0.36191 0.38131 Eigenvalues --- 0.38593 0.40349 0.40708 0.42309 0.42702 Eigenvalues --- 0.42997 0.43760 0.44988 0.45607 0.46127 Eigenvalues --- 0.46871 0.46945 0.47010 0.47184 0.47734 Eigenvalues --- 0.47819 0.48131 0.48705 0.50727 0.52201 Eigenvalues --- 0.53236 0.53535 0.54251 0.55760 0.59660 Eigenvalues --- 0.62561 0.67403 1.28140 Eigenvalue 1 is 6.59D-05 Eigenvector: D67 D65 D63 D76 D75 1 0.37330 0.36227 0.34274 -0.30281 -0.24811 D74 D68 D66 D73 D64 1 -0.24049 0.20924 0.19820 -0.18579 0.17867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-6.18919266D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.16010 0.09985 0.21574 0.11814 0.40618 Iteration 1 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26449 0.00000 0.00000 0.00000 -0.00001 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 -0.00001 -0.84895 D7 -2.94998 0.00000 0.00000 0.00000 -0.00001 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 0.00000 0.00000 0.00000 3.08668 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06780 0.00000 0.00000 0.00000 0.00000 0.06780 D14 -1.58258 0.00000 0.00000 -0.00001 0.00000 -1.58258 D15 2.55898 0.00000 0.00000 -0.00001 0.00000 2.55898 D16 0.51529 0.00000 0.00000 -0.00001 0.00000 0.51528 D17 1.48603 0.00000 0.00000 0.00000 0.00000 1.48603 D18 -0.65560 0.00000 0.00000 0.00000 0.00000 -0.65559 D19 -2.69929 0.00000 0.00000 0.00000 0.00000 -2.69930 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95274 0.00000 0.00000 0.00000 0.00000 0.95273 D31 3.07487 0.00000 0.00000 0.00000 0.00000 3.07487 D32 -1.09201 0.00000 0.00000 0.00000 0.00000 -1.09201 D33 3.07682 0.00000 0.00000 0.00000 0.00000 3.07682 D34 -1.08423 0.00000 0.00000 0.00000 0.00000 -1.08423 D35 1.03208 0.00000 0.00000 0.00000 0.00000 1.03208 D36 -1.11121 0.00000 0.00000 0.00000 0.00000 -1.11121 D37 1.01092 0.00000 0.00000 0.00000 0.00000 1.01092 D38 3.12723 0.00000 0.00000 0.00000 0.00000 3.12723 D39 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08947 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02309 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06453 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00001 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00001 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00001 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00001 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36966 0.00000 0.00001 0.00001 0.00001 2.36967 D64 -0.78752 0.00000 0.00000 0.00001 0.00001 -0.78751 D65 -1.76459 0.00000 0.00001 0.00001 0.00001 -1.76457 D66 1.36142 0.00000 0.00000 0.00001 0.00001 1.36143 D67 0.30963 0.00000 0.00001 0.00001 0.00001 0.30964 D68 -2.84755 0.00000 0.00000 0.00001 0.00001 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 -0.00001 -0.00001 -0.00002 2.83195 D74 -0.30741 0.00000 -0.00001 -0.00001 -0.00002 -0.30743 D75 -0.32082 0.00000 -0.00001 -0.00001 -0.00002 -0.32084 D76 2.82299 0.00000 -0.00001 -0.00001 -0.00002 2.82297 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02213 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.579485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927722 6.677283 2 9 0 -2.006955 10.812354 2.835641 3 9 0 2.412125 9.469359 -0.000036 4 8 0 1.072987 8.393426 4.471293 5 7 0 1.117226 11.169763 5.084398 6 7 0 2.151837 10.906624 5.914584 7 7 0 2.699493 12.551044 4.462262 8 7 0 -0.511396 7.358177 6.486237 9 7 0 3.789808 4.281821 11.978542 10 6 0 3.071499 11.759474 5.502986 11 6 0 1.463899 12.145451 4.227279 12 6 0 -0.104884 10.396154 5.145338 13 6 0 -0.064474 9.169026 4.193470 14 6 0 -1.365201 8.319468 4.372189 15 6 0 -1.373788 7.104268 3.433558 16 6 0 -1.499398 7.859326 5.800385 17 6 0 -2.209264 7.235670 8.040562 18 6 0 -0.890954 7.007090 7.765340 19 6 0 2.997851 4.744179 11.268398 20 6 0 0.109675 6.428941 8.681395 21 6 0 -0.108382 6.398443 10.064226 22 6 0 0.832840 5.843586 10.916356 23 6 0 2.017505 5.316113 10.389598 24 6 0 2.251253 5.348834 9.010506 25 6 0 1.300568 5.902519 8.167322 26 6 0 0.062501 9.652370 2.751390 27 6 0 1.188031 9.325417 1.997189 28 6 0 1.313332 9.799622 0.701617 29 6 0 0.353035 10.600211 0.105827 30 6 0 -0.775510 10.932547 0.846862 31 6 0 -0.899203 10.457737 2.141301 32 1 0 4.042619 11.816826 5.973991 33 1 0 0.794328 12.524867 3.468893 34 1 0 0.904589 7.946442 5.320444 35 1 0 -2.219788 8.957074 4.135872 36 1 0 -2.757782 7.022060 8.945781 37 1 0 -1.011540 6.825590 10.485852 38 1 0 0.658267 5.825448 11.985912 39 1 0 3.169949 4.940306 8.605390 40 1 0 1.475367 5.924163 7.098164 41 1 0 1.961323 8.705380 2.430209 42 1 0 0.485551 10.953731 -0.909408 43 1 0 -1.558821 11.555825 0.432528 44 1 0 -0.946238 11.045155 4.900756 45 1 0 -0.210239 10.061459 6.177649 46 1 0 -0.494633 6.482323 3.614684 47 1 0 -2.270412 6.502937 3.599961 48 1 0 -1.365060 7.426682 2.389986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904222 0.000000 3 F 8.727974 5.419684 0.000000 4 O 4.649162 4.244127 4.789959 0.000000 5 N 5.471859 3.865896 5.515397 2.843572 0.000000 6 N 5.993653 5.175358 6.092308 3.092438 1.352358 7 N 7.660597 5.274428 5.430605 4.464458 2.190561 8 N 2.553183 5.243557 7.421308 2.764419 4.375586 9 N 9.348854 12.642902 13.126115 8.980268 10.105230 10 C 7.268991 5.813988 5.996887 4.048299 2.083785 11 C 6.607178 3.969966 5.092228 3.780218 1.344173 12 C 4.096418 3.020893 5.802513 2.419222 1.447666 13 C 4.035572 2.884000 4.879471 1.404478 2.488597 14 C 2.848916 2.997884 5.891247 2.441322 3.846280 15 C 3.717708 3.808977 5.631728 2.953901 5.045659 16 C 1.733256 4.215174 7.178935 2.944302 4.279995 17 C 1.718009 6.318607 9.539278 4.985304 5.939826 18 C 2.539608 6.326723 8.790573 4.077958 5.343041 19 C 8.191605 11.531792 12.233070 7.951273 9.114096 20 C 3.986073 7.607054 9.482229 4.744695 6.035639 21 C 4.704309 8.679840 10.820021 6.054460 7.004734 22 C 6.078622 9.902072 11.610684 6.935286 7.903213 23 C 6.760618 10.171883 11.195967 6.737084 7.951155 24 C 6.292514 9.279619 9.909312 5.591270 7.112212 25 C 4.975493 7.966994 8.981294 4.462851 6.105890 26 C 5.265218 2.373881 3.622785 2.358832 2.976214 27 C 6.429387 3.622419 2.346920 2.646325 3.596871 28 C 7.599751 4.074800 1.344892 4.030584 4.596141 29 C 7.843565 3.614754 2.351570 4.944242 5.068979 30 C 6.923842 2.342252 3.608209 4.795892 4.647088 31 C 5.599970 1.354614 4.065354 3.685074 3.637964 32 H 8.069590 6.888799 6.622546 4.774567 3.125379 33 H 6.765397 3.343785 4.897639 4.260430 2.133172 34 H 4.126958 4.781713 5.735804 0.974274 3.238940 35 H 2.848865 2.275514 6.230794 3.357465 4.114773 36 H 2.453893 7.229376 10.618138 6.047849 6.865086 37 H 4.432345 8.683943 11.343053 6.555782 7.251151 38 H 6.777324 10.756398 12.649785 7.952107 8.740895 39 H 7.114981 9.724777 9.753973 5.780315 7.444272 40 H 4.914957 7.361391 7.989392 3.627619 5.630261 41 H 6.571660 4.511203 2.587079 2.247773 3.718925 42 H 8.877738 4.500886 2.596537 5.987670 6.030870 43 H 7.363197 2.555099 4.506536 5.765311 5.380536 44 H 4.130770 2.333241 6.146503 3.360562 2.075364 45 H 3.541987 3.867951 6.737296 2.709364 2.045898 46 H 4.208328 4.652224 5.517049 2.616013 5.170130 47 H 3.467263 4.384594 6.609523 3.938462 5.954738 48 H 4.613222 3.474682 4.914454 3.348209 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473374 6.432118 0.000000 9 N 9.129214 11.227791 7.624286 0.000000 10 C 1.320055 1.359439 5.759804 9.917868 0.000000 11 C 2.203395 1.321520 5.650015 11.283998 2.088249 12 C 2.438259 3.602037 3.345529 9.962247 3.475049 13 C 3.300533 4.376049 2.955621 9.967327 4.273123 14 C 4.630542 5.868227 2.474321 10.036599 5.726836 15 C 5.748342 6.878751 3.182302 10.375245 6.761217 16 C 4.757162 6.436884 1.302955 8.885036 6.016037 17 C 6.083986 8.071761 2.305144 7.760269 7.402065 18 C 5.281121 7.384921 1.379649 6.862047 6.588204 19 C 8.206996 10.361449 6.482041 1.159860 9.080736 20 C 5.645822 7.873269 2.463316 5.387456 6.876719 21 C 6.530835 8.781836 3.726327 4.831209 7.723808 22 C 7.238220 9.493666 4.871027 3.508705 8.325497 23 C 7.162235 9.377774 5.079527 2.595296 8.155169 24 C 6.362676 8.529904 4.247543 3.509261 7.353354 25 C 5.553427 7.738691 2.868483 4.832016 6.673740 26 C 3.993028 4.275876 4.420607 11.308225 4.589688 27 C 4.333027 4.331947 5.187451 11.481922 4.665050 28 C 5.394773 4.861504 6.538510 12.796410 5.475885 29 C 6.088616 5.318848 7.208861 13.881457 6.153313 30 C 5.852507 5.269373 6.681948 13.747312 6.096128 31 C 4.873193 4.766488 5.351274 12.525976 5.363014 32 H 2.099299 2.151369 6.393825 9.638197 1.080838 33 H 3.231555 2.148749 6.124048 12.220263 3.147835 34 H 3.266697 5.016026 1.926173 8.129220 4.389537 35 H 5.106434 6.101023 3.316518 10.930723 6.141675 36 H 6.955742 8.969585 3.347922 7.718645 8.262957 37 H 6.896251 9.101441 4.065798 5.634876 8.114394 38 H 8.056682 10.295899 5.827846 3.491331 9.113983 39 H 6.623740 8.678143 4.887659 3.492275 7.492374 40 H 5.165597 7.236160 2.525485 5.645531 6.256444 41 H 4.125850 4.411719 4.937678 10.680913 4.472353 42 H 7.024642 6.025594 8.283567 14.883943 6.960973 43 H 6.651571 5.946634 7.440749 14.657061 6.869562 44 H 3.262684 3.968795 4.036910 10.875104 4.124942 45 H 2.522481 4.196084 2.737455 9.113449 3.756092 46 H 5.645156 6.910152 3.002203 9.651569 6.643140 47 H 6.656292 7.875475 3.486569 10.576401 7.732315 48 H 6.074649 6.861050 4.184819 11.331515 6.938798 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346068 1.553554 0.000000 14 C 4.760562 2.549271 1.563835 0.000000 15 C 5.839176 3.921329 2.560272 1.535517 0.000000 16 C 5.443038 2.968038 2.521210 1.506480 2.487521 17 C 7.220748 4.774871 4.810209 3.917145 4.683992 18 C 6.668280 4.355235 4.256207 3.668886 4.359692 19 C 10.330014 8.891774 8.888853 8.909355 9.277175 20 C 7.372351 5.318694 5.261166 4.931390 5.495137 21 C 8.340870 6.338545 6.491828 6.137525 6.787135 22 C 9.211704 7.410118 7.553868 7.333996 7.902582 23 C 9.215233 7.603526 7.587594 7.528084 7.942599 24 C 8.348244 6.779848 6.569649 6.589187 6.879304 25 C 7.384092 5.594679 5.322115 5.229818 5.568205 26 C 3.218325 2.512413 1.526217 2.538100 3.003515 27 C 3.605828 3.567765 2.533156 3.629264 3.682333 28 C 4.237438 4.702536 3.806447 4.778964 4.684981 29 C 4.539620 5.064386 4.351027 5.133807 5.126142 30 C 4.232411 4.383418 3.849073 4.427623 4.658825 31 C 3.575462 3.107889 2.562995 3.125094 3.625039 32 H 3.131900 4.461699 5.200896 6.636400 7.615738 33 H 1.080477 2.854903 3.538958 4.812992 5.838224 34 H 4.374873 2.655331 1.924543 2.488028 3.075808 35 H 4.872746 2.750053 2.166477 1.092111 2.154495 36 H 8.144691 5.732865 5.869228 4.953816 5.683908 37 H 8.578955 6.487838 6.781055 6.303461 7.067089 38 H 10.039316 8.262397 8.510231 8.263373 8.882984 39 H 8.601894 7.243118 6.914377 7.064440 7.216379 40 H 6.851754 5.129271 4.619253 4.608389 4.789538 41 H 3.912924 3.807867 2.725419 3.871173 3.833176 42 H 5.363106 6.108966 5.433881 6.185458 6.094002 43 H 4.887190 5.066493 4.698358 5.102199 5.371850 44 H 2.733676 1.090367 2.190348 2.807897 4.226826 45 H 3.309033 1.090314 2.180516 2.761912 4.198674 46 H 6.023465 4.220530 2.781798 2.169517 1.092033 47 H 6.795334 4.715383 3.510903 2.171526 1.092348 48 H 5.800468 4.242378 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613660 5.702191 0.000000 20 C 3.596573 2.537510 1.474676 4.227596 0.000000 21 C 4.716931 3.034776 2.503546 3.719584 1.400250 22 C 5.972914 4.411630 3.775461 2.453549 2.420880 23 C 6.316440 5.202715 4.266763 1.435436 2.792161 24 C 5.538486 4.939347 3.764799 2.453792 2.421012 25 C 4.155874 3.756631 2.486852 3.720107 1.399863 26 C 3.866640 6.243132 5.748589 10.258949 6.749643 27 C 4.882213 7.240927 6.555028 10.498500 7.364172 28 C 6.137885 8.534791 7.909064 11.834355 8.745692 29 C 6.585739 8.991415 8.551385 12.879874 9.539344 30 C 5.874188 8.214126 7.955368 12.694194 9.079973 31 C 4.527788 6.848303 6.598246 11.451448 7.747377 32 H 6.812188 8.021456 7.119174 8.896326 7.199124 33 H 5.697746 7.609029 7.193434 11.235074 8.049797 34 H 2.452975 4.195274 3.175512 7.072086 3.772359 35 H 2.120051 4.267312 4.329120 9.790055 5.699090 36 H 3.489708 1.079779 2.208781 6.611399 2.940068 37 H 4.822885 2.753571 2.729225 4.584743 2.161138 38 H 6.859513 5.077129 4.648611 2.675374 3.403673 39 H 6.179930 5.875683 4.633380 2.675760 3.403981 40 H 3.778665 4.023017 2.686509 4.593601 2.150938 41 H 4.904130 7.143522 6.283574 9.740590 6.905657 42 H 7.650928 10.059224 9.629227 13.898530 10.611244 43 H 6.517786 8.773198 8.654893 13.585944 9.854574 44 H 3.356312 5.095664 4.951249 9.788003 6.059506 45 H 2.579467 3.930857 3.509032 8.030009 4.423378 46 H 2.771819 4.805818 4.202428 8.590572 5.102901 47 H 2.697428 4.501064 4.416725 9.468514 5.611707 48 H 3.440356 5.716483 5.412511 10.249733 6.538514 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005923 9.042506 8.998188 7.904909 6.702724 27 C 8.678995 9.581276 9.337831 8.132052 7.056872 28 C 10.062193 10.964578 10.698350 9.472425 8.421658 29 C 10.818386 11.820459 11.681101 10.510638 9.378371 30 C 10.293830 11.396447 11.419679 10.343318 9.121426 31 C 8.937337 10.064390 10.147802 9.122074 7.867777 32 H 7.957368 8.391022 8.115291 7.366433 6.878123 33 H 9.046898 10.005283 10.067693 9.183003 8.135539 34 H 5.091746 5.978410 5.818380 4.709313 3.526916 35 H 6.793380 8.061470 8.385723 7.534697 6.162450 36 H 2.942641 4.261986 5.272403 5.281506 4.281305 37 H 1.084397 2.133401 3.385690 3.873406 3.401982 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239166 9.026518 8.651137 7.392616 6.419275 42 H 11.896388 12.887315 12.719951 11.529842 10.419502 43 H 11.021432 12.176222 12.282808 11.252782 9.998150 44 H 6.996810 8.149164 8.469539 7.717646 6.493481 45 H 5.341680 6.429138 6.724706 6.024355 4.851610 46 H 6.461642 7.448798 7.319177 6.159512 4.928025 47 H 6.817038 7.974619 8.117510 7.145026 5.828652 48 H 7.844136 8.946281 8.938123 7.824734 6.542649 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559799 5.492790 6.270251 7.037651 7.091105 33 H 3.049855 3.543641 3.918437 3.899905 3.446001 34 H 3.196770 3.609146 4.993486 5.876983 5.634934 35 H 2.758454 4.040158 4.998693 5.055748 4.099514 36 H 7.296781 8.316119 9.604950 10.031209 9.209441 37 H 8.304586 9.118369 10.487190 11.129006 10.480121 38 H 10.013824 10.597407 11.981589 12.807340 12.337609 39 H 8.131980 8.174688 9.462008 10.593022 10.567325 40 H 5.898319 6.137674 7.480725 8.486333 8.320405 41 H 2.146037 1.081635 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752667 3.992907 4.928467 4.987729 4.059049 45 H 3.461356 4.469134 5.690057 6.121646 5.430986 46 H 3.332397 3.678428 4.770657 5.476096 5.248259 47 H 4.010172 4.743006 5.666723 5.989917 5.425470 48 H 2.668751 3.205895 3.956667 4.270893 3.875550 31 32 33 34 35 31 C 0.000000 32 H 6.399863 0.000000 33 H 2.983886 4.162719 0.000000 34 H 4.434773 5.025359 4.939876 0.000000 35 H 2.823871 7.125631 4.717934 3.490891 0.000000 36 H 7.845964 8.835541 8.537838 5.235505 5.212384 37 H 9.101464 8.415097 9.218494 5.622215 6.806272 38 H 10.990913 9.137486 10.836989 6.999126 8.928237 39 H 9.422552 7.414334 9.463231 4.995957 8.072192 40 H 7.124771 6.525184 7.563380 2.752397 5.623868 41 H 3.367021 5.154734 4.126648 3.169563 4.522646 42 H 3.386795 7.796079 4.661902 6.930399 6.063032 43 H 2.135603 7.883659 3.961801 6.556505 4.572215 44 H 2.821678 5.161009 2.696173 3.633693 2.562628 45 H 4.113856 4.605387 3.796694 2.539870 3.070311 46 H 4.258925 7.389852 6.180211 2.647845 3.061403 47 H 4.432645 8.586489 6.758213 3.889010 2.512478 48 H 3.076712 7.833356 5.640788 3.742865 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336617 0.000000 38 H 4.726908 2.457380 0.000000 39 H 6.291864 4.957346 4.303481 0.000000 40 H 4.747485 4.298105 4.956559 2.472107 0.000000 41 H 8.219258 8.790047 10.064961 7.332764 5.455376 42 H 11.095135 12.212076 13.878703 11.571459 9.507760 43 H 9.719466 11.124027 13.085618 11.529182 9.238648 44 H 5.985751 7.000164 8.945346 8.242360 6.075964 45 H 4.836371 5.447344 7.241134 6.598925 4.561341 46 H 5.816680 6.899129 8.475738 6.380763 4.040678 47 H 5.393034 7.007450 8.908441 7.556035 5.157835 48 H 6.714302 8.125844 9.936781 8.085767 5.700222 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475719 5.984679 4.538844 0.000000 45 H 4.538495 7.176813 6.087546 1.771950 0.000000 46 H 3.518051 6.435966 6.082683 4.762076 4.411336 47 H 4.911890 6.909364 6.005886 4.906857 4.853026 48 H 3.563918 5.172121 4.573730 4.424108 4.756265 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729729 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4759123874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334561477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000027 -0.000001 -0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3662 3512. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3666 3478. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000039 0.000002028 0.000001346 2 9 0.000000489 0.000001791 0.000001246 3 9 -0.000001419 -0.000000599 -0.000000816 4 8 -0.000000210 -0.000000530 0.000000020 5 7 0.000001350 -0.000000219 0.000000120 6 7 0.000001989 -0.000001335 -0.000000380 7 7 0.000002182 -0.000001273 -0.000000403 8 7 -0.000000661 0.000000364 -0.000000098 9 7 -0.000000085 -0.000003140 -0.000001980 10 6 0.000001922 -0.000001761 -0.000000555 11 6 0.000001769 -0.000000858 0.000000007 12 6 0.000001100 0.000000217 0.000000317 13 6 -0.000000320 0.000000813 0.000000247 14 6 -0.000000565 0.000001282 0.000000654 15 6 -0.000001811 0.000001493 0.000000503 16 6 0.000000065 0.000000933 0.000000793 17 6 0.000000098 0.000001318 0.000000838 18 6 0.000000033 0.000000467 0.000000269 19 6 -0.000000221 -0.000002382 -0.000001712 20 6 -0.000000170 -0.000000235 -0.000000185 21 6 0.000000437 -0.000000466 -0.000000030 22 6 0.000000424 -0.000001114 -0.000000603 23 6 0.000000032 -0.000001835 -0.000001033 24 6 -0.000000679 -0.000001624 -0.000001242 25 6 -0.000000238 -0.000001025 -0.000000812 26 6 -0.000000307 0.000000606 0.000000253 27 6 -0.000000724 -0.000000101 -0.000000387 28 6 -0.000001338 0.000000072 0.000000073 29 6 -0.000000832 0.000000810 0.000000148 30 6 -0.000000203 0.000001337 0.000000717 31 6 -0.000000251 0.000001226 0.000000798 32 1 0.000002304 -0.000002407 -0.000001026 33 1 0.000001798 0.000000071 0.000000375 34 1 -0.000000383 -0.000000347 -0.000000396 35 1 -0.000000323 0.000001723 0.000001081 36 1 0.000000478 0.000001469 0.000001062 37 1 0.000000936 0.000000083 0.000000350 38 1 0.000000823 -0.000001150 -0.000000500 39 1 -0.000000968 -0.000002198 -0.000001667 40 1 -0.000000956 -0.000000915 -0.000000790 41 1 -0.000001127 -0.000000555 -0.000000633 42 1 -0.000001007 0.000000793 0.000000309 43 1 -0.000000125 0.000001910 0.000001210 44 1 0.000001325 0.000000804 0.000000881 45 1 0.000001248 0.000000313 0.000000405 46 1 -0.000001974 0.000000767 0.000000044 47 1 -0.000001975 0.000001916 0.000000725 48 1 -0.000001891 0.000001460 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000409 RMS 0.000000096 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -2.86D-11 DEPred=-1.58D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00025 0.00181 0.00297 0.00522 0.00750 Eigenvalues --- 0.00831 0.00994 0.01375 0.01563 0.01681 Eigenvalues --- 0.01862 0.01976 0.02039 0.02106 0.02120 Eigenvalues --- 0.02156 0.02173 0.02185 0.02203 0.02209 Eigenvalues --- 0.02218 0.02228 0.02242 0.02244 0.02260 Eigenvalues --- 0.02275 0.02316 0.02332 0.02406 0.02493 Eigenvalues --- 0.02716 0.03023 0.03575 0.04312 0.04446 Eigenvalues --- 0.04775 0.05064 0.05392 0.05554 0.05637 Eigenvalues --- 0.05738 0.06484 0.06566 0.06759 0.07640 Eigenvalues --- 0.07804 0.08477 0.08659 0.09397 0.11954 Eigenvalues --- 0.14458 0.14977 0.15499 0.15900 0.15971 Eigenvalues --- 0.15992 0.15999 0.16001 0.16003 0.16007 Eigenvalues --- 0.16023 0.16028 0.16189 0.17227 0.18352 Eigenvalues --- 0.19455 0.19722 0.21320 0.21883 0.22024 Eigenvalues --- 0.22661 0.22934 0.23148 0.23362 0.23837 Eigenvalues --- 0.24064 0.24497 0.24837 0.24921 0.24961 Eigenvalues --- 0.25104 0.25669 0.25847 0.26200 0.26921 Eigenvalues --- 0.27340 0.29110 0.29472 0.30315 0.31303 Eigenvalues --- 0.31792 0.33053 0.34191 0.34559 0.34588 Eigenvalues --- 0.34618 0.34723 0.35044 0.35142 0.35396 Eigenvalues --- 0.35430 0.35504 0.35563 0.35597 0.35601 Eigenvalues --- 0.35788 0.35920 0.36013 0.36169 0.36746 Eigenvalues --- 0.38908 0.40166 0.40703 0.42011 0.42541 Eigenvalues --- 0.42892 0.43849 0.45184 0.45832 0.46277 Eigenvalues --- 0.46717 0.46840 0.47035 0.47168 0.47738 Eigenvalues --- 0.48036 0.48486 0.49439 0.50155 0.52309 Eigenvalues --- 0.53333 0.53539 0.53890 0.55890 0.59692 Eigenvalues --- 0.62348 0.67469 1.28156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-5.66059815D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.21601 0.28943 0.16332 0.23124 0.10000 Iteration 1 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00001 1.26449 D6 -0.84895 0.00000 0.00000 0.00000 0.00001 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00001 -2.94998 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06780 0.00000 0.00000 0.00000 0.00001 0.06781 D14 -1.58258 0.00000 0.00001 0.00000 0.00000 -1.58258 D15 2.55898 0.00000 0.00001 0.00000 0.00000 2.55899 D16 0.51528 0.00000 0.00001 0.00000 0.00000 0.51529 D17 1.48603 0.00000 0.00000 0.00000 0.00000 1.48603 D18 -0.65559 0.00000 0.00000 0.00000 0.00000 -0.65560 D19 -2.69930 0.00000 0.00000 0.00000 0.00000 -2.69930 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95273 0.00000 0.00000 0.00000 0.00000 0.95274 D31 3.07487 0.00000 0.00000 0.00000 0.00000 3.07487 D32 -1.09201 0.00000 0.00000 0.00000 0.00000 -1.09201 D33 3.07682 0.00000 0.00000 0.00000 0.00000 3.07682 D34 -1.08423 0.00000 0.00000 0.00000 0.00000 -1.08423 D35 1.03208 0.00000 0.00000 0.00000 0.00000 1.03208 D36 -1.11121 0.00000 0.00000 0.00000 0.00000 -1.11121 D37 1.01092 0.00000 0.00000 0.00000 0.00000 1.01092 D38 3.12723 0.00000 0.00000 0.00000 0.00000 3.12723 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08947 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13059 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02309 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00706 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36967 0.00000 -0.00001 -0.00001 -0.00001 2.36966 D64 -0.78751 0.00000 0.00000 -0.00001 -0.00001 -0.78752 D65 -1.76457 0.00000 -0.00001 -0.00001 -0.00001 -1.76459 D66 1.36143 0.00000 -0.00001 -0.00001 -0.00001 1.36142 D67 0.30964 0.00000 -0.00001 -0.00001 -0.00001 0.30963 D68 -2.84754 0.00000 -0.00001 0.00000 -0.00001 -2.84755 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83195 0.00000 0.00001 0.00000 0.00001 2.83196 D74 -0.30743 0.00000 0.00001 0.00000 0.00001 -0.30742 D75 -0.32084 0.00000 0.00001 0.00000 0.00001 -0.32082 D76 2.82297 0.00000 0.00001 0.00000 0.00001 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.185067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992895 7.927741 6.677289 2 9 0 -2.006957 10.812348 2.835639 3 9 0 2.412129 9.469362 -0.000033 4 8 0 1.072989 8.393430 4.471298 5 7 0 1.117222 11.169769 5.084396 6 7 0 2.151837 10.906630 5.914578 7 7 0 2.699486 12.551050 4.462253 8 7 0 -0.511397 7.358174 6.486238 9 7 0 3.789804 4.281805 11.978538 10 6 0 3.071497 11.759481 5.502976 11 6 0 1.463892 12.145455 4.227274 12 6 0 -0.104886 10.396156 5.145338 13 6 0 -0.064473 9.169028 4.193471 14 6 0 -1.365199 8.319467 4.372190 15 6 0 -1.373781 7.104266 3.433562 16 6 0 -1.499397 7.859329 5.800387 17 6 0 -2.209261 7.235686 8.040568 18 6 0 -0.890953 7.007094 7.765343 19 6 0 2.997848 4.744166 11.268395 20 6 0 0.109674 6.428941 8.681396 21 6 0 -0.108385 6.398435 10.064227 22 6 0 0.832837 5.843574 10.916355 23 6 0 2.017503 5.316104 10.389597 24 6 0 2.251252 5.348832 9.010505 25 6 0 1.300568 5.902522 8.167322 26 6 0 0.062503 9.652370 2.751391 27 6 0 1.188035 9.325419 1.997191 28 6 0 1.313335 9.799622 0.701619 29 6 0 0.353036 10.600208 0.105826 30 6 0 -0.775511 10.932542 0.846861 31 6 0 -0.899203 10.457733 2.141300 32 1 0 4.042619 11.816834 5.973977 33 1 0 0.794318 12.524871 3.468891 34 1 0 0.904589 7.946442 5.320446 35 1 0 -2.219787 8.957070 4.135870 36 1 0 -2.757778 7.022084 8.945790 37 1 0 -1.011543 6.825578 10.485855 38 1 0 0.658262 5.825431 11.985911 39 1 0 3.169949 4.940307 8.605388 40 1 0 1.475369 5.924171 7.098165 41 1 0 1.961328 8.705385 2.430213 42 1 0 0.485552 10.953727 -0.909409 43 1 0 -1.558824 11.555817 0.432524 44 1 0 -0.946242 11.045155 4.900756 45 1 0 -0.210239 10.061463 6.177649 46 1 0 -0.494626 6.482322 3.614691 47 1 0 -2.270405 6.502934 3.599964 48 1 0 -1.365051 7.426677 2.389989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904213 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649159 4.244126 4.789961 0.000000 5 N 5.471848 3.865896 5.515396 2.843572 0.000000 6 N 5.993645 5.175357 6.092300 3.092434 1.352358 7 N 7.660586 5.274426 5.430596 4.464457 2.190561 8 N 2.553183 5.243557 7.421309 2.764420 4.375593 9 N 9.348855 12.642904 13.126115 8.980267 10.105243 10 C 7.268981 5.813986 5.996876 4.048295 2.083785 11 C 6.607166 3.969964 5.092225 3.780218 1.344173 12 C 4.096406 3.020894 5.802513 2.419221 1.447666 13 C 4.035567 2.883999 4.879471 1.404478 2.488597 14 C 2.848917 2.997882 5.891248 2.441322 3.846280 15 C 3.717716 3.808975 5.631729 2.953900 5.045658 16 C 1.733256 4.215171 7.178936 2.944302 4.279994 17 C 1.718008 6.318601 9.539278 4.985301 5.939819 18 C 2.539609 6.326721 8.790574 4.077957 5.343043 19 C 8.191606 11.531794 12.233070 7.951273 9.114108 20 C 3.986074 7.607053 9.482229 4.744694 6.035645 21 C 4.704309 8.679844 10.820023 6.054461 7.004745 22 C 6.078623 9.902076 11.610686 6.935287 7.903226 23 C 6.760619 10.171885 11.195968 6.737084 7.951167 24 C 6.292515 9.279618 9.909311 5.591268 7.112219 25 C 4.975494 7.966992 8.981292 4.462848 6.105894 26 C 5.265214 2.373880 3.622785 2.358833 2.976213 27 C 6.429386 3.622419 2.346920 2.646327 3.596870 28 C 7.599750 4.074800 1.344893 4.030586 4.596140 29 C 7.843562 3.614754 2.351570 4.944244 5.068978 30 C 6.923837 2.342252 3.608209 4.795893 4.647087 31 C 5.599965 1.354613 4.065354 3.685075 3.637963 32 H 8.069582 6.888797 6.622531 4.774561 3.125379 33 H 6.765383 3.343783 4.897641 4.260432 2.133172 34 H 4.126955 4.781713 5.735805 0.974274 3.238945 35 H 2.848864 2.275511 6.230794 3.357466 4.114774 36 H 2.453893 7.229369 10.618138 6.047846 6.865076 37 H 4.432346 8.683950 11.343058 6.555786 7.251165 38 H 6.777324 10.756403 12.649789 7.952109 8.740910 39 H 7.114983 9.724774 9.753969 5.780312 7.444278 40 H 4.914958 7.361385 7.989388 3.627614 5.630261 41 H 6.571661 4.511202 2.587079 2.247775 3.718924 42 H 8.877735 4.500886 2.596537 5.987671 6.030869 43 H 7.363191 2.555099 4.506536 5.765311 5.380535 44 H 4.130754 2.333243 6.146504 3.360562 2.075364 45 H 3.541974 3.867952 6.737296 2.709362 2.045898 46 H 4.208336 4.652224 5.517052 2.616013 5.170130 47 H 3.467275 4.384592 6.609523 3.938462 5.954738 48 H 4.613230 3.474682 4.914454 3.348208 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473383 6.432126 0.000000 9 N 9.129231 11.227811 7.624286 0.000000 10 C 1.320055 1.359439 5.759812 9.917889 0.000000 11 C 2.203395 1.321520 5.650022 11.284013 2.088249 12 C 2.438260 3.602037 3.345534 9.962255 3.475049 13 C 3.300531 4.376047 2.955624 9.967330 4.273120 14 C 4.630542 5.868225 2.474320 10.036598 5.726835 15 C 5.748339 6.878748 3.182296 10.375236 6.761213 16 C 4.757162 6.436883 1.302955 8.885036 6.016038 17 C 6.083982 8.071755 2.305144 7.760270 7.402060 18 C 5.281125 7.384924 1.379649 6.862048 6.588209 19 C 8.207012 10.361468 6.482042 1.159860 9.080756 20 C 5.645831 7.873278 2.463316 5.387457 6.876729 21 C 6.530851 8.781851 3.726328 4.831209 7.723825 22 C 7.238237 9.493684 4.871028 3.508705 8.325517 23 C 7.162249 9.377789 5.079527 2.595296 8.155187 24 C 6.362685 8.529914 4.247541 3.509261 7.353365 25 C 5.553433 7.738697 2.868481 4.832016 6.673747 26 C 3.993024 4.275871 4.420608 11.308226 4.589682 27 C 4.333021 4.331941 5.187452 11.481922 4.665041 28 C 5.394766 4.861496 6.538511 12.796410 5.475875 29 C 6.088611 5.318841 7.208861 13.881458 6.153305 30 C 5.852504 5.269368 6.681948 13.747314 6.096122 31 C 4.873190 4.766483 5.351275 12.525978 5.363009 32 H 2.099299 2.151369 6.393834 9.638222 1.080838 33 H 3.231555 2.148748 6.124054 12.220277 3.147835 34 H 3.266701 5.016030 1.926174 8.129220 4.389541 35 H 5.106436 6.101022 3.316519 10.930724 6.141675 36 H 6.955736 8.969576 3.347922 7.718647 8.262950 37 H 6.896269 9.101458 4.065802 5.634875 8.114413 38 H 8.056701 10.295920 5.827848 3.491331 9.114006 39 H 6.623747 8.678151 4.887657 3.492275 7.492383 40 H 5.165597 7.236160 2.525482 5.645530 6.256445 41 H 4.125843 4.411712 4.937680 10.680913 4.472343 42 H 7.024637 6.025587 8.283568 14.883944 6.960965 43 H 6.651568 5.946630 7.440749 14.657063 6.869557 44 H 3.262686 3.968796 4.036914 10.875111 4.124943 45 H 2.522482 4.196085 2.737461 9.113457 3.756094 46 H 5.645153 6.910150 3.002195 9.651557 6.643136 47 H 6.656291 7.875472 3.486563 10.576391 7.732312 48 H 6.074645 6.861045 4.184815 11.331506 6.938792 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346067 1.553553 0.000000 14 C 4.760561 2.549271 1.563836 0.000000 15 C 5.839175 3.921328 2.560272 1.535517 0.000000 16 C 5.443036 2.968037 2.521209 1.506480 2.487521 17 C 7.220741 4.774864 4.810206 3.917144 4.683995 18 C 6.668282 4.355235 4.256207 3.668885 4.359690 19 C 10.330028 8.891781 8.888856 8.909354 9.277167 20 C 7.372357 5.318697 5.261167 4.931389 5.495132 21 C 8.340882 6.338553 6.491832 6.137526 6.787131 22 C 9.211718 7.410126 7.553872 7.333996 7.902576 23 C 9.215245 7.603533 7.587596 7.528084 7.942591 24 C 8.348252 6.779851 6.569649 6.589184 6.879296 25 C 7.384096 5.594680 5.322113 5.229815 5.568198 26 C 3.218322 2.512413 1.526217 2.538100 3.003515 27 C 3.605825 3.567765 2.533156 3.629265 3.682334 28 C 4.237434 4.702536 3.806447 4.778964 4.684981 29 C 4.539617 5.064386 4.351027 5.133807 5.126142 30 C 4.232408 4.383418 3.849072 4.427622 4.658824 31 C 3.575460 3.107889 2.562994 3.125092 3.625038 32 H 3.131900 4.461700 5.200892 6.636399 7.615734 33 H 1.080477 2.854903 3.538958 4.812992 5.838225 34 H 4.374878 2.655334 1.924544 2.488026 3.075803 35 H 4.872745 2.750055 2.166477 1.092111 2.154495 36 H 8.144680 5.732855 5.869224 4.953816 5.683912 37 H 8.578969 6.487848 6.781061 6.303465 7.067087 38 H 10.039333 8.262407 8.510236 8.263375 8.882978 39 H 8.601900 7.243120 6.914375 7.064436 7.216370 40 H 6.851754 5.129268 4.619249 4.608385 4.789530 41 H 3.912922 3.807867 2.725420 3.871175 3.833177 42 H 5.363104 6.108966 5.433881 6.185458 6.094002 43 H 4.887188 5.066494 4.698358 5.102197 5.371850 44 H 2.733676 1.090367 2.190347 2.807896 4.226826 45 H 3.309033 1.090314 2.180516 2.761913 4.198673 46 H 6.023465 4.220530 2.781799 2.169517 1.092033 47 H 6.795332 4.715383 3.510903 2.171526 1.092348 48 H 5.800466 4.242378 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613661 5.702192 0.000000 20 C 3.596573 2.537510 1.474676 4.227597 0.000000 21 C 4.716933 3.034776 2.503547 3.719584 1.400250 22 C 5.972915 4.411630 3.775461 2.453549 2.420880 23 C 6.316440 5.202717 4.266764 1.435436 2.792161 24 C 5.538485 4.939349 3.764800 2.453792 2.421013 25 C 4.155873 3.756633 2.486852 3.720107 1.399863 26 C 3.866640 6.243129 5.748589 10.258951 6.749643 27 C 4.882213 7.240926 6.555029 10.498501 7.364173 28 C 6.137885 8.534789 7.909064 11.834356 8.745693 29 C 6.585739 8.991413 8.551385 12.879876 9.539345 30 C 5.874187 8.214122 7.955367 12.694196 9.079974 31 C 4.527787 6.848299 6.598245 11.451450 7.747377 32 H 6.812189 8.021453 7.119180 8.896349 7.199136 33 H 5.697744 7.609021 7.193435 11.235087 8.049802 34 H 2.452974 4.195271 3.175511 7.072086 3.772358 35 H 2.120051 4.267311 4.329120 9.790056 5.699091 36 H 3.489708 1.079779 2.208781 6.611402 2.940069 37 H 4.822888 2.753569 2.729226 4.584742 2.161139 38 H 6.859515 5.077129 4.648612 2.675374 3.403673 39 H 6.179928 5.875686 4.633380 2.675760 3.403981 40 H 3.778663 4.023020 2.686509 4.593601 2.150938 41 H 4.904131 7.143523 6.283576 9.740590 6.905658 42 H 7.650927 10.059221 9.629226 13.898532 10.611245 43 H 6.517783 8.773194 8.654892 13.585946 9.854574 44 H 3.356308 5.095654 4.951248 9.788010 6.059508 45 H 2.579467 3.930849 3.509033 8.030016 4.423382 46 H 2.771818 4.805821 4.202425 8.590561 5.102894 47 H 2.697429 4.501070 4.416724 9.468505 5.611702 48 H 3.440356 5.716486 5.412509 10.249724 6.538509 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005927 9.042510 8.998189 7.904908 6.702722 27 C 8.678998 9.581279 9.337832 8.132050 7.056870 28 C 10.062196 10.964581 10.698350 9.472423 8.421656 29 C 10.818389 11.820462 11.681102 10.510636 9.378368 30 C 10.293834 11.396451 11.419681 10.343316 9.121423 31 C 8.937341 10.064393 10.147803 9.122072 7.867775 32 H 7.957388 8.391045 8.115311 7.366446 6.878131 33 H 9.046908 10.005295 10.067704 9.183010 8.135543 34 H 5.091748 5.978411 5.818380 4.709311 3.526913 35 H 6.793383 8.061473 8.385724 7.534696 6.162449 36 H 2.942639 4.261986 5.272405 5.281509 4.281309 37 H 1.084397 2.133401 3.385690 3.873405 3.401982 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239169 9.026521 8.651137 7.392614 6.419274 42 H 11.896391 12.887318 12.719952 11.529841 10.419500 43 H 11.021436 12.176225 12.282809 11.252781 9.998148 44 H 6.996817 8.149172 8.469544 7.717649 6.493481 45 H 5.341689 6.429147 6.724713 6.024359 4.851611 46 H 6.461635 7.448789 7.319167 6.159501 4.928016 47 H 6.817033 7.974612 8.117501 7.145018 5.828645 48 H 7.844133 8.946276 8.938116 7.824725 6.542641 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559792 5.492779 6.270239 7.037641 7.091098 33 H 3.049857 3.543643 3.918439 3.899906 3.446001 34 H 3.196771 3.609147 4.993487 5.876984 5.634935 35 H 2.758454 4.040158 4.998693 5.055747 4.099513 36 H 7.296777 8.316118 9.604948 10.031206 9.209436 37 H 8.304593 9.118375 10.487196 11.129012 10.480127 38 H 10.013828 10.597411 11.981593 12.807345 12.337615 39 H 8.131977 8.174685 9.462005 10.593018 10.567321 40 H 5.898314 6.137670 7.480721 8.486328 8.320399 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752669 3.992908 4.928468 4.987730 4.059051 45 H 3.461356 4.469134 5.690057 6.121647 5.430986 46 H 3.332399 3.678431 4.770660 5.476098 5.248260 47 H 4.010172 4.743006 5.666723 5.989917 5.425469 48 H 2.668751 3.205895 3.956667 4.270893 3.875550 31 32 33 34 35 31 C 0.000000 32 H 6.399857 0.000000 33 H 2.983886 4.162719 0.000000 34 H 4.434773 5.025362 4.939881 0.000000 35 H 2.823870 7.125631 4.717933 3.490891 0.000000 36 H 7.845958 8.835535 8.537826 5.235503 5.212383 37 H 9.101470 8.415119 9.218506 5.622219 6.806278 38 H 10.990918 9.137512 10.837003 6.999128 8.928241 39 H 9.422548 7.414344 9.463237 4.995954 8.072189 40 H 7.124766 6.525185 7.563379 2.752391 5.623865 41 H 3.367021 5.154721 4.126650 3.169565 4.522647 42 H 3.386795 7.796069 4.661904 6.930400 6.063030 43 H 2.135603 7.883653 3.961801 6.556505 4.572212 44 H 2.821679 5.161010 2.696173 3.633695 2.562628 45 H 4.113856 4.605389 3.796694 2.539872 3.070314 46 H 4.258926 7.389847 6.180213 2.647839 3.061403 47 H 4.432644 8.586486 6.758213 3.889005 2.512478 48 H 3.076713 7.833348 5.640789 3.742860 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726906 2.457379 0.000000 39 H 6.291869 4.957346 4.303482 0.000000 40 H 4.747490 4.298105 4.956559 2.472107 0.000000 41 H 8.219259 8.790052 10.064964 7.332760 5.455373 42 H 11.095132 12.212082 13.878708 11.571455 9.507755 43 H 9.719460 11.124034 13.085623 11.529179 9.238643 44 H 5.985738 7.000173 8.945355 8.242360 6.075960 45 H 4.836360 5.447355 7.241144 6.598926 4.561339 46 H 5.816684 6.899124 8.475729 6.380750 4.040669 47 H 5.393042 7.007448 8.908435 7.556026 5.157829 48 H 6.714306 8.125844 9.936776 8.085756 5.700213 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475720 5.984681 4.538846 0.000000 45 H 4.538494 7.176813 6.087547 1.771950 0.000000 46 H 3.518055 6.435969 6.082684 4.762076 4.411335 47 H 4.911891 6.909363 6.005884 4.906856 4.853027 48 H 3.563918 5.172121 4.573731 4.424109 4.756265 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319101 0.0729728 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4760671298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4336108743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000016 0.000003 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3673 3572. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3673 3572. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 0.000001831 0.000001239 2 9 0.000000403 0.000001889 0.000001281 3 9 -0.000001611 -0.000000554 -0.000000694 4 8 -0.000000456 -0.000000394 -0.000000387 5 7 0.000001574 -0.000000557 0.000000071 6 7 0.000001692 -0.000001238 -0.000000348 7 7 0.000002125 -0.000001417 -0.000000468 8 7 -0.000000360 0.000000535 0.000000199 9 7 -0.000000100 -0.000003080 -0.000001968 10 6 0.000001966 -0.000001686 -0.000000590 11 6 0.000001806 -0.000000495 0.000000056 12 6 0.000001146 0.000000450 0.000000454 13 6 -0.000000073 0.000000382 0.000000389 14 6 -0.000000497 0.000001311 0.000000631 15 6 -0.000001816 0.000001374 0.000000462 16 6 -0.000000179 0.000001060 0.000000706 17 6 0.000000148 0.000001171 0.000000899 18 6 -0.000000055 0.000000492 0.000000209 19 6 -0.000000092 -0.000002503 -0.000001629 20 6 -0.000000130 -0.000000300 -0.000000165 21 6 0.000000483 -0.000000318 -0.000000047 22 6 0.000000378 -0.000001050 -0.000000560 23 6 -0.000000010 -0.000001782 -0.000001085 24 6 -0.000000651 -0.000001655 -0.000001326 25 6 -0.000000446 -0.000001116 -0.000000803 26 6 -0.000000259 0.000000592 0.000000230 27 6 -0.000000877 -0.000000092 -0.000000244 28 6 -0.000001060 0.000000020 -0.000000233 29 6 -0.000000843 0.000000786 0.000000272 30 6 -0.000000273 0.000001373 0.000000780 31 6 -0.000000123 0.000001208 0.000000681 32 1 0.000002282 -0.000002418 -0.000000998 33 1 0.000001786 -0.000000003 0.000000362 34 1 -0.000000457 -0.000000286 -0.000000317 35 1 -0.000000267 0.000001753 0.000001094 36 1 0.000000462 0.000001414 0.000001044 37 1 0.000000928 0.000000149 0.000000307 38 1 0.000000875 -0.000001107 -0.000000489 39 1 -0.000000987 -0.000002248 -0.000001652 40 1 -0.000000984 -0.000000957 -0.000000823 41 1 -0.000001118 -0.000000605 -0.000000607 42 1 -0.000000984 0.000000796 0.000000288 43 1 -0.000000096 0.000001924 0.000001207 44 1 0.000001358 0.000000828 0.000000888 45 1 0.000001227 0.000000295 0.000000404 46 1 -0.000001984 0.000000799 0.000000057 47 1 -0.000001986 0.000001925 0.000000738 48 1 -0.000001902 0.000001500 0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003080 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000245 RMS 0.000000053 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= 2.82D-11 DEPred=-1.19D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 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 0.00242 0.00352 0.00522 0.00688 Eigenvalues --- 0.00803 0.00955 0.01213 0.01358 0.01568 Eigenvalues --- 0.01836 0.01865 0.02030 0.02062 0.02129 Eigenvalues --- 0.02146 0.02172 0.02178 0.02207 0.02208 Eigenvalues --- 0.02217 0.02223 0.02243 0.02252 0.02257 Eigenvalues --- 0.02275 0.02278 0.02321 0.02423 0.02490 Eigenvalues --- 0.02596 0.02918 0.03360 0.03606 0.04275 Eigenvalues --- 0.04763 0.04839 0.05439 0.05573 0.05638 Eigenvalues --- 0.05670 0.06283 0.06505 0.06923 0.07125 Eigenvalues --- 0.08085 0.08485 0.08626 0.09290 0.11227 Eigenvalues --- 0.14092 0.14456 0.15511 0.15919 0.15936 Eigenvalues --- 0.15979 0.15990 0.16001 0.16001 0.16006 Eigenvalues --- 0.16017 0.16029 0.16211 0.16832 0.17718 Eigenvalues --- 0.19058 0.19466 0.20689 0.21913 0.22146 Eigenvalues --- 0.22608 0.22924 0.23368 0.23627 0.24085 Eigenvalues --- 0.24565 0.24610 0.24817 0.24930 0.25040 Eigenvalues --- 0.25127 0.25714 0.25832 0.26387 0.27000 Eigenvalues --- 0.27454 0.28349 0.29146 0.29975 0.31388 Eigenvalues --- 0.32434 0.33121 0.34090 0.34497 0.34586 Eigenvalues --- 0.34625 0.34728 0.34968 0.35145 0.35357 Eigenvalues --- 0.35465 0.35506 0.35560 0.35592 0.35638 Eigenvalues --- 0.35786 0.35919 0.36020 0.36203 0.36933 Eigenvalues --- 0.38550 0.39685 0.40794 0.41453 0.42517 Eigenvalues --- 0.42782 0.43619 0.44745 0.45782 0.46412 Eigenvalues --- 0.46630 0.46866 0.47015 0.47240 0.47688 Eigenvalues --- 0.48008 0.48527 0.49555 0.49814 0.52325 Eigenvalues --- 0.53010 0.53313 0.53822 0.55630 0.59577 Eigenvalues --- 0.61859 0.67412 1.27747 Eigenvalue 1 is 2.21D-06 Eigenvector: D67 D27 D65 D2 D30 1 0.24898 0.24638 0.23006 -0.22842 0.21955 D63 D36 D31 D32 D51 1 0.21549 0.19286 0.18689 0.17072 0.16574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.23219486D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.19991 0.26768 0.23274 0.08202 0.21765 Iteration 1 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 -0.00001 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26449 0.00000 0.00000 0.00000 -0.00001 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 -0.00001 -0.84895 D7 -2.94998 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08668 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08133 D13 0.06781 0.00000 0.00000 0.00000 -0.00001 0.06780 D14 -1.58258 0.00000 0.00000 0.00000 0.00000 -1.58258 D15 2.55899 0.00000 0.00000 0.00000 0.00000 2.55899 D16 0.51529 0.00000 0.00000 0.00000 0.00000 0.51529 D17 1.48603 0.00000 0.00000 0.00000 0.00000 1.48603 D18 -0.65560 0.00000 0.00000 0.00000 0.00001 -0.65559 D19 -2.69930 0.00000 0.00000 0.00000 0.00001 -2.69929 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00001 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95274 0.00000 0.00000 0.00000 0.00000 0.95274 D31 3.07487 0.00000 0.00000 0.00000 0.00000 3.07487 D32 -1.09201 0.00000 0.00000 0.00000 0.00000 -1.09201 D33 3.07682 0.00000 0.00000 0.00000 0.00000 3.07682 D34 -1.08423 0.00000 0.00000 0.00000 0.00000 -1.08423 D35 1.03208 0.00000 0.00000 0.00000 0.00000 1.03208 D36 -1.11121 0.00000 0.00000 0.00000 0.00000 -1.11121 D37 1.01092 0.00000 0.00000 0.00000 0.00000 1.01092 D38 3.12723 0.00000 0.00000 0.00000 0.00000 3.12723 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D40 1.08947 0.00000 0.00000 0.00000 0.00000 1.08947 D41 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13059 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02309 0.00000 0.00000 0.00000 0.00000 -1.02309 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00001 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00001 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00001 0.00001 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 0.00000 0.00000 0.00000 1.00706 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96494 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36966 0.00000 0.00001 0.00001 0.00001 2.36967 D64 -0.78752 0.00000 0.00001 0.00000 0.00001 -0.78752 D65 -1.76459 0.00000 0.00001 0.00001 0.00001 -1.76457 D66 1.36142 0.00000 0.00000 0.00000 0.00001 1.36143 D67 0.30963 0.00000 0.00001 0.00001 0.00001 0.30964 D68 -2.84755 0.00000 0.00000 0.00000 0.00001 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 0.00000 0.00000 2.83196 D74 -0.30742 0.00000 0.00000 0.00000 0.00000 -0.30742 D75 -0.32082 0.00000 0.00000 0.00000 0.00000 -0.32083 D76 2.82299 0.00000 0.00000 0.00001 0.00000 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 -0.00001 -0.00001 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 -0.00001 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.427899D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927729 6.677284 2 9 0 -2.006949 10.812361 2.835645 3 9 0 2.412118 9.469343 -0.000041 4 8 0 1.072987 8.393420 4.471293 5 7 0 1.117230 11.169763 5.084399 6 7 0 2.151846 10.906622 5.914579 7 7 0 2.699490 12.551051 4.462263 8 7 0 -0.511399 7.358174 6.486236 9 7 0 3.789815 4.281838 11.978542 10 6 0 3.071504 11.759477 5.502980 11 6 0 1.463896 12.145455 4.227283 12 6 0 -0.104879 10.396150 5.145341 13 6 0 -0.064473 9.169024 4.193471 14 6 0 -1.365202 8.319468 4.372190 15 6 0 -1.373792 7.104269 3.433559 16 6 0 -1.499399 7.859328 5.800386 17 6 0 -2.209267 7.235671 8.040561 18 6 0 -0.890958 7.007087 7.765339 19 6 0 2.997855 4.744189 11.268397 20 6 0 0.109671 6.428937 8.681393 21 6 0 -0.108391 6.398428 10.064222 22 6 0 0.832833 5.843574 10.916353 23 6 0 2.017506 5.316117 10.389597 24 6 0 2.251258 5.348849 9.010505 25 6 0 1.300570 5.902529 8.167321 26 6 0 0.062502 9.652369 2.751392 27 6 0 1.188029 9.325408 1.997187 28 6 0 1.313330 9.799613 0.701616 29 6 0 0.353038 10.600210 0.105828 30 6 0 -0.775505 10.932552 0.846866 31 6 0 -0.899198 10.457740 2.141305 32 1 0 4.042626 11.816831 5.973981 33 1 0 0.794320 12.524873 3.468903 34 1 0 0.904590 7.946434 5.320442 35 1 0 -2.219788 8.957076 4.135873 36 1 0 -2.757784 7.022063 8.945781 37 1 0 -1.011555 6.825563 10.485849 38 1 0 0.658255 5.825428 11.985908 39 1 0 3.169960 4.940334 8.605391 40 1 0 1.475374 5.924183 7.098164 41 1 0 1.961317 8.705365 2.430204 42 1 0 0.485553 10.953730 -0.909407 43 1 0 -1.558813 11.555834 0.432533 44 1 0 -0.946234 11.045152 4.900761 45 1 0 -0.210231 10.061454 6.177651 46 1 0 -0.494641 6.482319 3.614688 47 1 0 -2.270419 6.502942 3.599960 48 1 0 -1.365059 7.426680 2.389987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904221 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649162 4.244128 4.789959 0.000000 5 N 5.471858 3.865892 5.515405 2.843578 0.000000 6 N 5.993659 5.175355 6.092310 3.092442 1.352359 7 N 7.660596 5.274419 5.430623 4.464469 2.190561 8 N 2.553183 5.243557 7.421305 2.764419 4.375589 9 N 9.348855 12.642894 13.126107 8.980259 10.105217 10 C 7.268995 5.813982 5.996894 4.048306 2.083785 11 C 6.607174 3.969958 5.092246 3.780227 1.344173 12 C 4.096416 3.020893 5.802517 2.419222 1.447667 13 C 4.035571 2.884001 4.879470 1.404479 2.488600 14 C 2.848916 2.997886 5.891244 2.441322 3.846282 15 C 3.717707 3.808981 5.631722 2.953900 5.045662 16 C 1.733256 4.215174 7.178932 2.944302 4.279995 17 C 1.718008 6.318607 9.539275 4.985304 5.939828 18 C 2.539609 6.326723 8.790571 4.077958 5.343044 19 C 8.191606 11.531785 12.233064 7.951266 9.114086 20 C 3.986074 7.607053 9.482227 4.744694 6.035641 21 C 4.704308 8.679842 10.820022 6.054462 7.004743 22 C 6.078622 9.902072 11.610684 6.935286 7.903217 23 C 6.760618 10.171879 11.195962 6.737079 7.951150 24 C 6.292515 9.279611 9.909303 5.591260 7.112198 25 C 4.975494 7.966988 8.981286 4.462842 6.105880 26 C 5.265216 2.373881 3.622785 2.358832 2.976215 27 C 6.429384 3.622419 2.346920 2.646324 3.596878 28 C 7.599748 4.074799 1.344893 4.030584 4.596146 29 C 7.843564 3.614754 2.351570 4.944242 5.068979 30 C 6.923841 2.342252 3.608209 4.795892 4.647085 31 C 5.599969 1.354613 4.065354 3.685074 3.637961 32 H 8.069597 6.888793 6.622552 4.774575 3.125380 33 H 6.765389 3.343774 4.897664 4.260439 2.133172 34 H 4.126961 4.781716 5.735802 0.974273 3.238947 35 H 2.848864 2.275516 6.230791 3.357467 4.114775 36 H 2.453893 7.229376 10.618135 6.047849 6.865087 37 H 4.432343 8.683949 11.343059 6.555789 7.251168 38 H 6.777323 10.756399 12.649787 7.952109 8.740904 39 H 7.114983 9.724765 9.753958 5.780300 7.444251 40 H 4.914959 7.361381 7.989378 3.627603 5.630242 41 H 6.571657 4.511203 2.587078 2.247773 3.718937 42 H 8.877736 4.500885 2.596537 5.987670 6.030870 43 H 7.363197 2.555098 4.506535 5.765311 5.380531 44 H 4.130764 2.333241 6.146508 3.360562 2.075363 45 H 3.541986 3.867953 6.737299 2.709363 2.045898 46 H 4.208325 4.652231 5.517049 2.616016 5.170136 47 H 3.467263 4.384596 6.609516 3.938463 5.954741 48 H 4.613224 3.474690 4.914445 3.348207 5.237584 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473382 6.432126 0.000000 9 N 9.129203 11.227784 7.624284 0.000000 10 C 1.320055 1.359439 5.759813 9.917861 0.000000 11 C 2.203395 1.321520 5.650019 11.283988 2.088249 12 C 2.438262 3.602038 3.345528 9.962233 3.475050 13 C 3.300535 4.376053 2.955621 9.967319 4.273126 14 C 4.630546 5.868230 2.474320 10.036596 5.726841 15 C 5.748346 6.878756 3.182299 10.375243 6.761222 16 C 4.757167 6.436886 1.302955 8.885034 6.016042 17 C 6.083995 8.071764 2.305144 7.760271 7.402073 18 C 5.281131 7.384928 1.379649 6.862047 6.588215 19 C 8.206989 10.361446 6.482040 1.159860 9.080733 20 C 5.645831 7.873278 2.463315 5.387456 6.876731 21 C 6.530852 8.781852 3.726327 4.831209 7.723828 22 C 7.238231 9.493678 4.871027 3.508705 8.325513 23 C 7.162233 9.377774 5.079525 2.595296 8.155171 24 C 6.362663 8.529896 4.247540 3.509261 7.353345 25 C 5.553420 7.738687 2.868481 4.832016 6.673737 26 C 3.993027 4.275879 4.420606 11.308216 4.589688 27 C 4.333029 4.331961 5.187449 11.481913 4.665056 28 C 5.394772 4.861514 6.538508 12.796401 5.475887 29 C 6.088612 5.318848 7.208860 13.881448 6.153309 30 C 5.852502 5.269366 6.681947 13.747303 6.096120 31 C 4.873189 4.766482 5.351274 12.525967 5.363008 32 H 2.099299 2.151368 6.393838 9.638194 1.080838 33 H 3.231554 2.148748 6.124049 12.220252 3.147835 34 H 3.266705 5.016037 1.926175 8.129212 4.389548 35 H 5.106439 6.101023 3.316518 10.930720 6.141678 36 H 6.955750 8.969586 3.347922 7.718648 8.262964 37 H 6.896278 9.101464 4.065800 5.634876 8.114422 38 H 8.056698 10.295916 5.827846 3.491331 9.114004 39 H 6.623716 8.678126 4.887655 3.492275 7.492353 40 H 5.165578 7.236147 2.525481 5.645531 6.256429 41 H 4.125858 4.411741 4.937676 10.680905 4.472367 42 H 7.024638 6.025594 8.283566 14.883935 6.960968 43 H 6.651564 5.946623 7.440749 14.657052 6.869551 44 H 3.262686 3.968792 4.036907 10.875089 4.124941 45 H 2.522484 4.196084 2.737453 9.113433 3.756095 46 H 5.645162 6.910164 3.002198 9.651566 6.643149 47 H 6.656297 7.875480 3.486569 10.576406 7.732321 48 H 6.074650 6.861054 4.184817 11.331511 6.938800 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346071 1.553553 0.000000 14 C 4.760564 2.549271 1.563836 0.000000 15 C 5.839180 3.921329 2.560273 1.535517 0.000000 16 C 5.443037 2.968035 2.521209 1.506480 2.487521 17 C 7.220748 4.774869 4.810208 3.917143 4.683989 18 C 6.668283 4.355233 4.256206 3.668884 4.359689 19 C 10.330007 8.891762 8.888847 8.909352 9.277174 20 C 7.372354 5.318691 5.261164 4.931388 5.495133 21 C 8.340879 6.338548 6.491830 6.137524 6.787131 22 C 9.211709 7.410116 7.553868 7.333994 7.902578 23 C 9.215229 7.603517 7.587589 7.528082 7.942596 24 C 8.348233 6.779832 6.569640 6.589183 6.879303 25 C 7.384084 5.594666 5.322107 5.229814 5.568203 26 C 3.218329 2.512413 1.526216 2.538099 3.003516 27 C 3.605842 3.567768 2.533155 3.629261 3.682329 28 C 4.237449 4.702538 3.806446 4.778961 4.684978 29 C 4.539623 5.064387 4.351026 5.133807 5.126143 30 C 4.232407 4.383418 3.849072 4.427624 4.658828 31 C 3.575458 3.107888 2.562995 3.125095 3.625043 32 H 3.131900 4.461701 5.200900 6.636406 7.615745 33 H 1.080477 2.854902 3.538961 4.812992 5.838229 34 H 4.374882 2.655334 1.924545 2.488030 3.075808 35 H 4.872745 2.750055 2.166478 1.092111 2.154495 36 H 8.144688 5.732863 5.869227 4.953815 5.683906 37 H 8.578971 6.487848 6.781061 6.303463 7.067084 38 H 10.039326 8.262399 8.510232 8.263372 8.882979 39 H 8.601875 7.243097 6.914363 7.064435 7.216380 40 H 6.851738 5.129250 4.619239 4.608384 4.789538 41 H 3.912945 3.807872 2.725420 3.871170 3.833169 42 H 5.363110 6.108967 5.433881 6.185458 6.094003 43 H 4.887182 5.066493 4.698358 5.102200 5.371855 44 H 2.733672 1.090367 2.190347 2.807895 4.226825 45 H 3.309032 1.090314 2.180516 2.761913 4.198674 46 H 6.023475 4.220532 2.781802 2.169517 1.092033 47 H 6.795336 4.715383 3.510904 2.171526 1.092348 48 H 5.800472 4.242379 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734891 6.613662 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716931 3.034775 2.503546 3.719584 1.400250 22 C 5.972913 4.411630 3.775461 2.453549 2.420879 23 C 6.316439 5.202716 4.266763 1.435436 2.792161 24 C 5.538484 4.939349 3.764799 2.453792 2.421012 25 C 4.155872 3.756633 2.486852 3.720107 1.399863 26 C 3.866639 6.243131 5.748588 10.258942 6.749641 27 C 4.882210 7.240925 6.555026 10.498494 7.364171 28 C 6.137883 8.534788 7.909062 11.834348 8.745690 29 C 6.585738 8.991414 8.551384 12.879868 9.539343 30 C 5.874188 8.214125 7.955367 12.694187 9.079972 31 C 4.527788 6.848302 6.598245 11.451441 7.747376 32 H 6.812196 8.021468 7.119189 8.896328 7.199140 33 H 5.697743 7.609025 7.193433 11.235066 8.049797 34 H 2.452978 4.195276 3.175514 7.072079 3.772358 35 H 2.120050 4.267311 4.329119 9.790052 5.699089 36 H 3.489708 1.079779 2.208780 6.611402 2.940068 37 H 4.822885 2.753567 2.729225 4.584743 2.161139 38 H 6.859513 5.077128 4.648611 2.675374 3.403673 39 H 6.179927 5.875686 4.633380 2.675761 3.403981 40 H 3.778663 4.023020 2.686509 4.593601 2.150938 41 H 4.904127 7.143520 6.283572 9.740584 6.905656 42 H 7.650926 10.059222 9.629225 13.898524 10.611243 43 H 6.517786 8.773198 8.654893 13.585937 9.854573 44 H 3.356306 5.095660 4.951246 9.787990 6.059501 45 H 2.579466 3.930856 3.509031 8.029995 4.423375 46 H 2.771817 4.805812 4.202422 8.590569 5.102895 47 H 2.697430 4.501063 4.416724 9.468518 5.611707 48 H 3.440357 5.716482 5.412508 10.249729 6.538510 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005925 9.042506 8.998183 7.904899 6.702716 27 C 8.678996 9.581276 9.337825 8.132042 7.056863 28 C 10.062194 10.964578 10.698344 9.472415 8.421650 29 C 10.818388 11.820458 11.681096 10.510629 9.378363 30 C 10.293832 11.396447 11.419674 10.343309 9.121419 31 C 8.937339 10.064389 10.147796 9.122065 7.867770 32 H 7.957394 8.391043 8.115298 7.366428 6.878124 33 H 9.046903 10.005286 10.067688 9.182992 8.135531 34 H 5.091749 5.978410 5.818374 4.709303 3.526907 35 H 6.793380 8.061470 8.385720 7.534693 6.162447 36 H 2.942638 4.261985 5.272404 5.281510 4.281308 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239168 9.026519 8.651132 7.392606 6.419267 42 H 11.896390 12.887315 12.719946 11.529833 10.419495 43 H 11.021434 12.176221 12.282803 11.252774 9.998144 44 H 6.996811 8.149162 8.469528 7.717631 6.493467 45 H 5.341682 6.429136 6.724695 6.024337 4.851595 46 H 6.461634 7.448791 7.319173 6.159509 4.928022 47 H 6.817035 7.974618 8.117513 7.145033 5.828657 48 H 7.844132 8.946277 8.938119 7.824730 6.542645 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559799 5.492795 6.270252 7.037645 7.091096 33 H 3.049863 3.543661 3.918456 3.899915 3.446000 34 H 3.196771 3.609145 4.993485 5.876984 5.634935 35 H 2.758454 4.040156 4.998691 5.055748 4.099515 36 H 7.296779 8.316117 9.604947 10.031208 9.209440 37 H 8.304592 9.118375 10.487195 11.129012 10.480127 38 H 10.013825 10.597409 11.981591 12.807342 12.337611 39 H 8.131966 8.174673 9.461994 10.593008 10.567312 40 H 5.898306 6.137660 7.480712 8.486321 8.320393 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752668 3.992911 4.928470 4.987731 4.059050 45 H 3.461357 4.469136 5.690058 6.121648 5.430987 46 H 3.332403 3.678430 4.770659 5.476102 5.248266 47 H 4.010172 4.743001 5.666718 5.989916 5.425472 48 H 2.668751 3.205888 3.956662 4.270894 3.875556 31 32 33 34 35 31 C 0.000000 32 H 6.399856 0.000000 33 H 2.983884 4.162719 0.000000 34 H 4.434774 5.025371 4.939885 0.000000 35 H 2.823872 7.125635 4.717932 3.490894 0.000000 36 H 7.845962 8.835552 8.537831 5.235507 5.212383 37 H 9.101470 8.415132 9.218505 5.622223 6.806274 38 H 10.990914 9.137513 10.836995 6.999128 8.928237 39 H 9.422539 7.414315 9.463213 4.995941 8.072187 40 H 7.124759 6.525172 7.563365 2.752379 5.623863 41 H 3.367021 5.154747 4.126672 3.169562 4.522644 42 H 3.386795 7.796072 4.661913 6.930399 6.063031 43 H 2.135604 7.883647 3.961795 6.556507 4.572216 44 H 2.821678 5.161009 2.696167 3.633694 2.562627 45 H 4.113856 4.605391 3.796692 2.539871 3.070315 46 H 4.258932 7.389863 6.180222 2.647844 3.061403 47 H 4.432647 8.586497 6.758215 3.889012 2.512476 48 H 3.076718 7.833358 5.640794 3.742862 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726905 2.457380 0.000000 39 H 6.291869 4.957346 4.303482 0.000000 40 H 4.747490 4.298105 4.956559 2.472107 0.000000 41 H 8.219256 8.790053 10.064963 7.332749 5.455361 42 H 11.095133 12.212082 13.878705 11.571445 9.507749 43 H 9.719466 11.124033 13.085619 11.529169 9.238638 44 H 5.985746 7.000171 8.945346 8.242338 6.075944 45 H 4.836369 5.447355 7.241135 6.598901 4.561318 46 H 5.816674 6.899120 8.475730 6.380762 4.040678 47 H 5.393034 7.007445 8.908439 7.556044 5.157845 48 H 6.714301 8.125841 9.936776 8.085763 5.700219 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475724 5.984682 4.538845 0.000000 45 H 4.538498 7.176814 6.087547 1.771951 0.000000 46 H 3.518049 6.435972 6.082692 4.762076 4.411336 47 H 4.911883 6.909363 6.005889 4.906855 4.853028 48 H 3.563907 5.172122 4.573738 4.424109 4.756266 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319096 0.0729729 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4758495410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4333933084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000006 -0.000006 0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 3672 3582. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3672 3582. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000092 0.000001957 0.000001393 2 9 0.000000442 0.000001891 0.000001466 3 9 -0.000001615 -0.000000480 -0.000000611 4 8 -0.000000276 -0.000000159 -0.000000493 5 7 0.000001525 -0.000000840 0.000000204 6 7 0.000001727 -0.000001515 -0.000000326 7 7 0.000002087 -0.000001654 -0.000000603 8 7 -0.000000533 0.000000418 0.000000046 9 7 0.000000132 -0.000003355 -0.000001738 10 6 0.000001730 -0.000001420 -0.000000500 11 6 0.000001844 -0.000000316 -0.000000229 12 6 0.000001360 0.000000799 0.000000388 13 6 0.000000099 0.000000136 0.000000662 14 6 -0.000000508 0.000001614 0.000000455 15 6 -0.000002019 0.000001299 0.000000389 16 6 -0.000000267 0.000000621 0.000000563 17 6 0.000000230 0.000001286 0.000000963 18 6 -0.000000144 0.000000478 0.000000478 19 6 -0.000000661 -0.000002057 -0.000002168 20 6 -0.000000126 -0.000000020 -0.000000324 21 6 0.000000378 -0.000000536 0.000000116 22 6 0.000000446 -0.000000945 -0.000000441 23 6 0.000000266 -0.000002027 -0.000000845 24 6 -0.000000729 -0.000001811 -0.000001270 25 6 -0.000000136 -0.000000883 -0.000000817 26 6 -0.000000242 0.000000639 0.000000035 27 6 -0.000000853 0.000000116 -0.000000268 28 6 -0.000000937 0.000000013 -0.000000425 29 6 -0.000000952 0.000000707 0.000000344 30 6 -0.000000294 0.000001335 0.000000738 31 6 -0.000000130 0.000001093 0.000000518 32 1 0.000002245 -0.000002550 -0.000001004 33 1 0.000001806 0.000000023 0.000000347 34 1 -0.000000770 -0.000000243 -0.000000222 35 1 -0.000000141 0.000001740 0.000001037 36 1 0.000000399 0.000001434 0.000001020 37 1 0.000001054 0.000000106 0.000000320 38 1 0.000000887 -0.000001106 -0.000000548 39 1 -0.000001034 -0.000002282 -0.000001643 40 1 -0.000001029 -0.000001089 -0.000000746 41 1 -0.000001093 -0.000000520 -0.000000556 42 1 -0.000000922 0.000000791 0.000000270 43 1 -0.000000129 0.000001872 0.000001257 44 1 0.000001228 0.000000733 0.000001025 45 1 0.000001182 0.000000308 0.000000318 46 1 -0.000001832 0.000000791 0.000000104 47 1 -0.000001896 0.000002038 0.000000765 48 1 -0.000001891 0.000001570 0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003355 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 0.000000926 RMS 0.000000159 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= 5.28D-11 DEPred=-5.43D-12 R=-9.72D+00 Trust test=-9.72D+00 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 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 0.00257 0.00348 0.00670 0.00715 Eigenvalues --- 0.00814 0.01049 0.01334 0.01480 0.01650 Eigenvalues --- 0.01811 0.01905 0.02014 0.02076 0.02130 Eigenvalues --- 0.02151 0.02162 0.02183 0.02204 0.02212 Eigenvalues --- 0.02225 0.02237 0.02243 0.02244 0.02257 Eigenvalues --- 0.02271 0.02281 0.02315 0.02452 0.02502 Eigenvalues --- 0.02756 0.02910 0.03281 0.04021 0.04425 Eigenvalues --- 0.04887 0.05113 0.05329 0.05516 0.05638 Eigenvalues --- 0.05675 0.06109 0.06614 0.06738 0.07315 Eigenvalues --- 0.08380 0.08482 0.08931 0.09381 0.12278 Eigenvalues --- 0.14083 0.15114 0.15725 0.15925 0.15943 Eigenvalues --- 0.15991 0.15996 0.16002 0.16003 0.16009 Eigenvalues --- 0.16018 0.16037 0.16222 0.17137 0.18513 Eigenvalues --- 0.19387 0.19513 0.21700 0.21750 0.22171 Eigenvalues --- 0.22568 0.22934 0.23249 0.23739 0.24057 Eigenvalues --- 0.24473 0.24708 0.24815 0.24975 0.25103 Eigenvalues --- 0.25284 0.25744 0.26063 0.26372 0.27589 Eigenvalues --- 0.27749 0.28599 0.29252 0.30200 0.30816 Eigenvalues --- 0.33118 0.33766 0.34336 0.34487 0.34617 Eigenvalues --- 0.34660 0.34823 0.35040 0.35191 0.35362 Eigenvalues --- 0.35479 0.35508 0.35567 0.35595 0.35717 Eigenvalues --- 0.35891 0.35997 0.36114 0.36335 0.37450 Eigenvalues --- 0.39373 0.39693 0.40924 0.42511 0.42708 Eigenvalues --- 0.42828 0.43842 0.45497 0.45818 0.46473 Eigenvalues --- 0.46834 0.46880 0.47055 0.47482 0.47768 Eigenvalues --- 0.48051 0.48590 0.49772 0.50293 0.52419 Eigenvalues --- 0.52874 0.53561 0.53923 0.56090 0.59710 Eigenvalues --- 0.62552 0.67978 1.27874 Eigenvalue 1 is 1.90D-06 Eigenvector: D15 D16 D14 D63 D65 1 0.34906 0.31165 0.29128 0.24693 0.22273 D67 D30 D13 D31 D36 1 0.21740 0.20122 0.18312 0.17772 0.15118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.38087081D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11086 0.46016 0.02782 0.15119 0.24997 Iteration 1 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 -0.00001 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25551 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86030 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00001 -0.00001 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00001 0.00001 0.00509 D9 3.08668 0.00000 0.00000 -0.00001 -0.00001 3.08667 D10 -0.00608 0.00000 0.00000 -0.00001 -0.00001 -0.00609 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08133 0.00000 0.00000 0.00001 0.00001 -3.08132 D13 0.06780 0.00000 0.00000 0.00002 0.00002 0.06782 D14 -1.58258 0.00000 0.00000 0.00002 0.00002 -1.58255 D15 2.55899 0.00000 0.00000 0.00003 0.00003 2.55901 D16 0.51529 0.00000 0.00000 0.00002 0.00002 0.51531 D17 1.48603 0.00000 0.00000 0.00000 0.00000 1.48603 D18 -0.65559 0.00000 0.00000 0.00001 0.00000 -0.65559 D19 -2.69929 0.00000 0.00000 0.00000 0.00000 -2.69929 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 -0.00001 -3.13534 D24 0.00412 0.00000 0.00000 0.00001 0.00001 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 -0.00001 0.00001 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 -0.00001 -3.13630 D30 0.95274 0.00000 0.00000 0.00001 0.00001 0.95275 D31 3.07487 0.00000 0.00000 0.00001 0.00001 3.07488 D32 -1.09201 0.00000 0.00000 0.00001 0.00000 -1.09200 D33 3.07682 0.00000 0.00000 0.00001 0.00001 3.07683 D34 -1.08423 0.00000 0.00000 0.00001 0.00001 -1.08423 D35 1.03208 0.00000 0.00000 0.00000 0.00000 1.03208 D36 -1.11121 0.00000 0.00000 0.00001 0.00001 -1.11120 D37 1.01092 0.00000 0.00000 0.00001 0.00000 1.01093 D38 3.12723 0.00000 0.00000 0.00000 0.00000 3.12723 D39 -1.04232 0.00000 0.00000 -0.00001 -0.00001 -1.04233 D40 1.08947 0.00000 0.00000 -0.00001 -0.00001 1.08946 D41 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 -0.00001 -0.00001 3.12829 D43 -1.02309 0.00000 0.00000 -0.00001 -0.00001 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 -0.00001 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 -0.00001 -0.00001 -0.02880 D49 -3.13849 0.00000 0.00000 -0.00001 -0.00001 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 -0.00001 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 -0.00001 -1.06626 D52 -2.13104 0.00000 0.00000 -0.00001 -0.00001 -2.13105 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04243 D54 1.00706 0.00000 0.00000 0.00000 0.00000 1.00706 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96494 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36967 0.00000 -0.00001 0.00003 0.00002 2.36969 D64 -0.78752 0.00000 0.00000 0.00002 0.00002 -0.78750 D65 -1.76457 0.00000 -0.00001 0.00002 0.00001 -1.76456 D66 1.36143 0.00000 0.00000 0.00002 0.00001 1.36144 D67 0.30964 0.00000 -0.00001 0.00002 0.00001 0.30965 D68 -2.84754 0.00000 0.00000 0.00002 0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00001 -0.02644 D73 2.83196 0.00000 0.00000 -0.00001 0.00000 2.83195 D74 -0.30742 0.00000 0.00000 -0.00001 -0.00001 -0.30743 D75 -0.32083 0.00000 0.00000 -0.00001 -0.00001 -0.32084 D76 2.82299 0.00000 0.00000 -0.00002 -0.00002 2.82297 D77 3.13260 0.00000 0.00000 -0.00001 -0.00001 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 -0.00001 -0.02754 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00001 0.00001 0.00001 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00001 -0.00115 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00001 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14159 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 -0.00001 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00001 -0.02213 D106 3.10872 0.00000 0.00000 0.00000 0.00001 3.10873 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.485093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927709 6.677279 2 9 0 -2.006952 10.812345 2.835652 3 9 0 2.412124 9.469369 -0.000040 4 8 0 1.072993 8.393428 4.471301 5 7 0 1.117230 11.169777 5.084388 6 7 0 2.151862 10.906625 5.914545 7 7 0 2.699483 12.551059 4.462225 8 7 0 -0.511390 7.358187 6.486248 9 7 0 3.789784 4.281789 11.978556 10 6 0 3.071513 11.759482 5.502934 11 6 0 1.463886 12.145465 4.227263 12 6 0 -0.104876 10.396161 5.145340 13 6 0 -0.064465 9.169031 4.193475 14 6 0 -1.365194 8.319476 4.372195 15 6 0 -1.373781 7.104279 3.433561 16 6 0 -1.499392 7.859330 5.800391 17 6 0 -2.209267 7.235655 8.040560 18 6 0 -0.890953 7.007090 7.765347 19 6 0 2.997835 4.744157 11.268411 20 6 0 0.109675 6.428940 8.681404 21 6 0 -0.108394 6.398426 10.064233 22 6 0 0.832823 5.843563 10.916365 23 6 0 2.017496 5.316102 10.389611 24 6 0 2.251256 5.348840 9.010520 25 6 0 1.300575 5.902530 8.167334 26 6 0 0.062508 9.652373 2.751394 27 6 0 1.188039 9.325426 1.997190 28 6 0 1.313331 9.799626 0.701616 29 6 0 0.353026 10.600206 0.105826 30 6 0 -0.775518 10.932538 0.846866 31 6 0 -0.899202 10.457732 2.141307 32 1 0 4.042644 11.816830 5.973917 33 1 0 0.794298 12.524890 3.468897 34 1 0 0.904590 7.946447 5.320451 35 1 0 -2.219781 8.957082 4.135879 36 1 0 -2.757788 7.022035 8.945775 37 1 0 -1.011557 6.825562 10.485857 38 1 0 0.658240 5.825412 11.985919 39 1 0 3.169956 4.940320 8.605407 40 1 0 1.475383 5.924186 7.098179 41 1 0 1.961338 8.705396 2.430210 42 1 0 0.485535 10.953722 -0.909411 43 1 0 -1.558835 11.555810 0.432532 44 1 0 -0.946234 11.045158 4.900759 45 1 0 -0.210225 10.061469 6.177652 46 1 0 -0.494626 6.482332 3.614688 47 1 0 -2.270405 6.502949 3.599962 48 1 0 -1.365050 7.426692 2.389989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904215 0.000000 3 F 8.727978 5.419683 0.000000 4 O 4.649164 4.244122 4.789969 0.000000 5 N 5.471880 3.865887 5.515391 2.843580 0.000000 6 N 5.993687 5.175346 6.092270 3.092422 1.352359 7 N 7.660617 5.274410 5.430579 4.464465 2.190560 8 N 2.553182 5.243545 7.421317 2.764417 4.375595 9 N 9.348855 12.642904 13.126146 8.980279 10.105271 10 C 7.269021 5.813972 5.996843 4.048292 2.083784 11 C 6.607192 3.969951 5.092223 3.780230 1.344173 12 C 4.096435 3.020888 5.802514 2.419224 1.447667 13 C 4.035579 2.883993 4.879474 1.404479 2.488596 14 C 2.848916 2.997869 5.891250 2.441320 3.846278 15 C 3.717700 3.808957 5.631726 2.953897 5.045655 16 C 1.733256 4.215162 7.178940 2.944300 4.280003 17 C 1.718009 6.318601 9.539286 4.985307 5.939853 18 C 2.539609 6.326715 8.790584 4.077960 5.343061 19 C 8.191605 11.531792 12.233097 7.951283 9.114133 20 C 3.986075 7.607047 9.482243 4.744698 6.035662 21 C 4.704311 8.679838 10.820041 6.054469 7.004770 22 C 6.078624 9.902072 11.610708 6.935296 7.903252 23 C 6.760618 10.171881 11.195990 6.737092 7.951187 24 C 6.292515 9.279613 9.909330 5.591273 7.112231 25 C 4.975494 7.966986 8.981308 4.462850 6.105904 26 C 5.265222 2.373879 3.622785 2.358835 2.976207 27 C 6.429393 3.622418 2.346920 2.646333 3.596864 28 C 7.599753 4.074799 1.344893 4.030593 4.596134 29 C 7.843562 3.614755 2.351571 4.944249 5.068974 30 C 6.923836 2.342252 3.608209 4.795895 4.647082 31 C 5.599968 1.354613 4.065354 3.685075 3.637957 32 H 8.069626 6.888782 6.622486 4.774554 3.125378 33 H 6.765402 3.343772 4.897661 4.260453 2.133173 34 H 4.126955 4.781702 5.735815 0.974273 3.238950 35 H 2.848866 2.275497 6.230795 3.357466 4.114769 36 H 2.453894 7.229371 10.618147 6.047853 6.865117 37 H 4.432348 8.683944 11.343075 6.555795 7.251194 38 H 6.777325 10.756401 12.649812 7.952120 8.740941 39 H 7.114982 9.724769 9.753990 5.780315 7.444286 40 H 4.914959 7.361379 7.989400 3.627611 5.630263 41 H 6.571672 4.511201 2.587078 2.247784 3.718918 42 H 8.877733 4.500886 2.596538 5.987677 6.030866 43 H 7.363187 2.555100 4.506536 5.765313 5.380530 44 H 4.130782 2.333236 6.146503 3.360563 2.075363 45 H 3.542011 3.867946 6.737297 2.709363 2.045900 46 H 4.208319 4.652207 5.517050 2.616009 5.170129 47 H 3.467250 4.384572 6.609519 3.938458 5.954735 48 H 4.613217 3.474665 4.914450 3.348208 5.237574 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473385 6.432129 0.000000 9 N 9.129265 11.227859 7.624290 0.000000 10 C 1.320055 1.359439 5.759817 9.917938 0.000000 11 C 2.203397 1.321520 5.650023 11.284049 2.088249 12 C 2.438261 3.602036 3.345530 9.962267 3.475048 13 C 3.300519 4.376042 2.955622 9.967341 4.273111 14 C 4.630536 5.868219 2.474323 10.036605 5.726829 15 C 5.748328 6.878738 3.182308 10.375250 6.761202 16 C 4.757173 6.436890 1.302955 8.885039 6.016048 17 C 6.084029 8.071792 2.305144 7.760268 7.402107 18 C 5.281152 7.384947 1.379649 6.862048 6.588238 19 C 8.207044 10.361510 6.482045 1.159860 9.080800 20 C 5.645857 7.873304 2.463317 5.387456 6.876759 21 C 6.530890 8.781888 3.726329 4.831209 7.723870 22 C 7.238277 9.493726 4.871030 3.508705 8.325566 23 C 7.162277 9.377825 5.079530 2.595296 8.155225 24 C 6.362697 8.529938 4.247545 3.509261 7.353387 25 C 5.553442 7.738715 2.868486 4.832016 6.673765 26 C 3.993003 4.275858 4.420608 11.308240 4.589661 27 C 4.332991 4.331924 5.187458 11.481943 4.665012 28 C 5.394739 4.861479 6.538516 12.796434 5.475846 29 C 6.088590 5.318825 7.208862 13.881479 6.153281 30 C 5.852487 5.269351 6.681944 13.747327 6.096102 31 C 4.873174 4.766467 5.351270 12.525987 5.362990 32 H 2.099298 2.151369 6.393841 9.638282 1.080838 33 H 3.231557 2.148748 6.124054 12.220310 3.147835 34 H 3.266694 5.016038 1.926170 8.129234 4.389543 35 H 5.106431 6.101011 3.316519 10.930729 6.141667 36 H 6.955793 8.969623 3.347921 7.718641 8.263008 37 H 6.896317 9.101499 4.065801 5.634875 8.114465 38 H 8.056750 10.295969 5.827849 3.491331 9.114064 39 H 6.623750 8.678171 4.887662 3.492275 7.492396 40 H 5.165590 7.236167 2.525488 5.645530 6.256446 41 H 4.125809 4.411696 4.937692 10.680939 4.472311 42 H 7.024617 6.025573 8.283568 14.883967 6.960941 43 H 6.651555 5.946614 7.440742 14.657073 6.869540 44 H 3.262691 3.968791 4.036907 10.875121 4.124944 45 H 2.522493 4.196087 2.737456 9.113467 3.756101 46 H 5.645141 6.910144 3.002209 9.651573 6.643126 47 H 6.656284 7.875463 3.486576 10.576403 7.732304 48 H 6.074628 6.861030 4.184826 11.331521 6.938774 11 12 13 14 15 11 C 0.000000 12 C 2.522686 0.000000 13 C 3.346066 1.553553 0.000000 14 C 4.760556 2.549269 1.563835 0.000000 15 C 5.839167 3.921325 2.560269 1.535517 0.000000 16 C 5.443042 2.968042 2.521212 1.506481 2.487521 17 C 7.220770 4.774888 4.810217 3.917146 4.683988 18 C 6.668299 4.355245 4.256212 3.668888 4.359695 19 C 10.330060 8.891792 8.888865 8.909361 9.277180 20 C 7.372375 5.318704 5.261172 4.931393 5.495141 21 C 8.340908 6.338565 6.491840 6.137530 6.787138 22 C 9.211748 7.410138 7.553880 7.334001 7.902585 23 C 9.215271 7.603541 7.587603 7.528089 7.942604 24 C 8.348270 6.779854 6.569654 6.589191 6.879312 25 C 7.384110 5.594682 5.322117 5.229821 5.568212 26 C 3.218316 2.512412 1.526217 2.538098 3.003508 27 C 3.605820 3.567765 2.533159 3.629267 3.682333 28 C 4.237430 4.702536 3.806448 4.778963 4.684974 29 C 4.539612 5.064387 4.351027 5.133802 5.126128 30 C 4.232399 4.383417 3.849071 4.427614 4.658807 31 C 3.575450 3.107887 2.562992 3.125084 3.625023 32 H 3.131900 4.461699 5.200881 6.636392 7.615721 33 H 1.080477 2.854902 3.538965 4.812988 5.838222 34 H 4.374886 2.655331 1.924540 2.488022 3.075804 35 H 4.872734 2.750052 2.166478 1.092111 2.154495 36 H 8.144718 5.732885 5.869237 4.953817 5.683902 37 H 8.578997 6.487863 6.781070 6.303467 7.067091 38 H 10.039367 8.262422 8.510246 8.263379 8.882986 39 H 8.601916 7.243120 6.914379 7.064444 7.216388 40 H 6.851760 5.129265 4.619249 4.608392 4.789549 41 H 3.912919 3.807868 2.725425 3.871182 3.833184 42 H 5.363100 6.108967 5.433882 6.185452 6.093987 43 H 4.887179 5.066492 4.698355 5.102186 5.371829 44 H 2.733670 1.090367 2.190346 2.807890 4.226818 45 H 3.309034 1.090314 2.180516 2.761914 4.198675 46 H 6.023462 4.220528 2.781795 2.169516 1.092033 47 H 6.795324 4.715380 3.510901 2.171526 1.092348 48 H 5.800455 4.242375 2.824859 2.173984 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734895 6.613659 5.702192 0.000000 20 C 3.596574 2.537510 1.474677 4.227596 0.000000 21 C 4.716934 3.034777 2.503547 3.719584 1.400251 22 C 5.972917 4.411630 3.775461 2.453550 2.420880 23 C 6.316443 5.202715 4.266763 1.435436 2.792161 24 C 5.538488 4.939347 3.764800 2.453792 2.421013 25 C 4.155876 3.756632 2.486853 3.720107 1.399864 26 C 3.866641 6.243137 5.748594 10.258962 6.749648 27 C 4.882218 7.240936 6.555038 10.498520 7.364184 28 C 6.137887 8.534796 7.909072 11.834377 8.745703 29 C 6.585736 8.991416 8.551388 12.879893 9.539351 30 C 5.874182 8.214124 7.955367 12.694206 9.079975 31 C 4.527783 6.848302 6.598245 11.451457 7.747378 32 H 6.812201 8.021506 7.119213 8.896403 7.199172 33 H 5.697747 7.609042 7.193447 11.235115 8.049816 34 H 2.452969 4.195274 3.175513 7.072098 3.772363 35 H 2.120052 4.267313 4.329122 9.790060 5.699093 36 H 3.489709 1.079779 2.208780 6.611396 2.940068 37 H 4.822889 2.753572 2.729226 4.584743 2.161139 38 H 6.859517 5.077129 4.648612 2.675375 3.403674 39 H 6.179932 5.875684 4.633381 2.675761 3.403982 40 H 3.778667 4.023019 2.686511 4.593600 2.150939 41 H 4.904141 7.143537 6.283590 9.740613 6.905674 42 H 7.650924 10.059223 9.629229 13.898551 10.611251 43 H 6.517776 8.773192 8.654889 13.585953 9.854572 44 H 3.356310 5.095676 4.951254 9.788017 6.059512 45 H 2.579476 3.930881 3.509046 8.030024 4.423389 46 H 2.771818 4.805813 4.202430 8.590577 5.102905 47 H 2.697428 4.501057 4.416727 9.468517 5.611711 48 H 3.440358 5.716481 5.412514 10.249739 6.538519 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789245 2.426715 1.399145 0.000000 25 C 2.414400 2.789164 2.407568 1.386120 0.000000 26 C 8.005935 9.042519 8.998198 7.904914 6.702726 27 C 8.679012 9.581295 9.337847 8.132063 7.056880 28 C 10.062209 10.964598 10.698368 9.472438 8.421667 29 C 10.818398 11.820474 11.681115 10.510647 9.378376 30 C 10.293838 11.396457 11.419688 10.343321 9.121426 31 C 8.937343 10.064398 10.147808 9.122075 7.867776 32 H 7.957443 8.391105 8.115358 7.366473 6.878151 33 H 9.046926 10.005318 10.067727 9.183028 8.135557 34 H 5.091756 5.978421 5.818390 4.709319 3.526918 35 H 6.793384 8.061475 8.385727 7.534700 6.162453 36 H 2.942639 4.261984 5.272400 5.281505 4.281305 37 H 1.084397 2.133401 3.385690 3.873407 3.401984 38 H 2.146847 1.083862 2.157585 3.408492 3.873000 39 H 3.873219 3.408601 2.157026 1.083982 2.147637 40 H 3.395693 3.872716 3.390748 2.142440 1.083569 41 H 8.239188 9.026542 8.651158 7.392632 6.419289 42 H 11.896400 12.887331 12.719967 11.529853 10.419508 43 H 11.021436 12.176228 12.282814 11.252784 9.998148 44 H 6.996825 8.149181 8.469550 7.717650 6.493481 45 H 5.341701 6.429158 6.724719 6.024359 4.851611 46 H 6.461644 7.448801 7.319182 6.159519 4.928033 47 H 6.817039 7.974620 8.117513 7.145035 5.828661 48 H 7.844141 8.946286 8.938130 7.824741 6.542657 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428904 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559767 5.492742 6.270201 7.037610 7.091073 33 H 3.049865 3.543659 3.918456 3.899920 3.446005 34 H 3.196769 3.609153 4.993493 5.876987 5.634933 35 H 2.758455 4.040161 4.998692 5.055742 4.099504 36 H 7.296787 8.316128 9.604956 10.031210 9.209439 37 H 8.304601 9.118388 10.487208 11.129020 10.480130 38 H 10.013840 10.597429 11.981612 12.807359 12.337622 39 H 8.131983 8.174698 9.462020 10.593031 10.567328 40 H 5.898316 6.137677 7.480729 8.486334 8.320401 41 H 2.146038 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162204 1.083386 44 H 2.752667 3.992907 4.928466 4.987729 4.059049 45 H 3.461356 4.469134 5.690057 6.121647 5.430985 46 H 3.332391 3.678429 4.770653 5.476086 5.248245 47 H 4.010165 4.743004 5.666715 5.989900 5.425449 48 H 2.668744 3.205893 3.956658 4.270876 3.875530 31 32 33 34 35 31 C 0.000000 32 H 6.399835 0.000000 33 H 2.983886 4.162719 0.000000 34 H 4.434769 5.025362 4.939894 0.000000 35 H 2.823862 7.125624 4.717922 3.490886 0.000000 36 H 7.845964 8.835602 8.537852 5.235506 5.212385 37 H 9.101473 8.415183 9.218524 5.622226 6.806277 38 H 10.990924 9.137584 10.837029 6.999139 8.928242 39 H 9.422552 7.414358 9.463255 4.995961 8.072195 40 H 7.124765 6.525186 7.563390 2.752392 5.623871 41 H 3.367021 5.154679 4.126667 3.169576 4.522655 42 H 3.386795 7.796037 4.661918 6.930403 6.063024 43 H 2.135603 7.883632 3.961800 6.556501 4.572200 44 H 2.821676 5.161013 2.696161 3.633689 2.562620 45 H 4.113854 4.605398 3.796691 2.539867 3.070313 46 H 4.258912 7.389834 6.180217 2.647842 3.061403 47 H 4.432627 8.586477 6.758207 3.889005 2.512477 48 H 3.076696 7.833327 5.640784 3.742863 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726905 2.457379 0.000000 39 H 6.291863 4.957347 4.303483 0.000000 40 H 4.747486 4.298107 4.956560 2.472106 0.000000 41 H 8.219273 8.790071 10.064987 7.332778 5.455385 42 H 11.095134 12.212090 13.878723 11.571469 9.507762 43 H 9.719460 11.124033 13.085627 11.529183 9.238643 44 H 5.985767 7.000184 8.945367 8.242360 6.075956 45 H 4.836398 5.447372 7.241159 6.598924 4.561333 46 H 5.816672 6.899130 8.475740 6.380772 4.040690 47 H 5.393024 7.007448 8.908440 7.556046 5.157850 48 H 6.714298 8.125848 9.936785 8.085775 5.700232 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475720 5.984680 4.538843 0.000000 45 H 4.538496 7.176814 6.087545 1.771951 0.000000 46 H 3.518062 6.435955 6.082666 4.762069 4.411336 47 H 4.911898 6.909344 6.005860 4.906849 4.853030 48 H 3.563925 5.172103 4.573707 4.424101 4.756266 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319106 0.0729727 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4754857245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4330294663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000005 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3656 3561. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3656 3561. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000058 0.000001924 0.000001558 2 9 -0.000000022 0.000002240 0.000001056 3 9 -0.000001733 -0.000000534 -0.000000617 4 8 -0.000000586 0.000000574 -0.000001360 5 7 0.000001522 -0.000002054 -0.000000507 6 7 0.000000714 0.000000106 -0.000000089 7 7 0.000002822 -0.000001368 -0.000000752 8 7 -0.000000110 0.000000143 0.000000194 9 7 0.000000229 -0.000003176 -0.000001756 10 6 0.000002591 -0.000001914 -0.000001012 11 6 0.000001474 0.000000119 0.000001450 12 6 0.000001704 0.000000394 0.000000219 13 6 -0.000000246 0.000000491 0.000000356 14 6 -0.000000730 0.000000877 0.000000161 15 6 -0.000001811 0.000000867 0.000000672 16 6 -0.000000270 0.000001053 0.000000854 17 6 0.000000051 0.000001426 0.000000799 18 6 0.000000268 0.000000521 -0.000000340 19 6 -0.000000584 -0.000002268 -0.000001910 20 6 -0.000000076 -0.000000466 -0.000000161 21 6 0.000000575 -0.000000378 -0.000000668 22 6 0.000000692 -0.000001167 -0.000000569 23 6 0.000000078 -0.000001891 -0.000000982 24 6 -0.000000692 -0.000001833 -0.000001063 25 6 -0.000000956 -0.000000604 -0.000000567 26 6 0.000000033 0.000000479 0.000000280 27 6 -0.000001304 -0.000000004 0.000000039 28 6 -0.000000990 0.000000061 -0.000000415 29 6 -0.000000767 0.000000795 0.000000660 30 6 -0.000000411 0.000001375 0.000000552 31 6 0.000000132 0.000001142 0.000000503 32 1 0.000002277 -0.000002391 -0.000000993 33 1 0.000001792 -0.000000124 0.000000331 34 1 -0.000000103 -0.000000953 0.000000626 35 1 -0.000000050 0.000001578 0.000001316 36 1 0.000000358 0.000001475 0.000001035 37 1 0.000000900 0.000000168 0.000000276 38 1 0.000000963 -0.000001132 -0.000000663 39 1 -0.000001092 -0.000002144 -0.000001516 40 1 -0.000001069 -0.000000916 -0.000000896 41 1 -0.000001039 -0.000000777 -0.000000474 42 1 -0.000000927 0.000000787 0.000000268 43 1 -0.000000082 0.000001924 0.000001217 44 1 0.000001336 0.000000825 0.000001028 45 1 0.000001337 0.000000380 0.000000398 46 1 -0.000002140 0.000000886 -0.000000021 47 1 -0.000002090 0.000001818 0.000000744 48 1 -0.000001908 0.000001666 0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003176 RMS 0.000001134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001420 RMS 0.000000265 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= -2.31D-10 DEPred=-2.49D-11 R= 9.31D+00 Trust test= 9.31D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 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 0.00289 0.00347 0.00441 0.00780 Eigenvalues --- 0.00899 0.01090 0.01324 0.01556 0.01712 Eigenvalues --- 0.01812 0.01971 0.01988 0.02069 0.02120 Eigenvalues --- 0.02151 0.02163 0.02176 0.02202 0.02211 Eigenvalues --- 0.02218 0.02240 0.02243 0.02248 0.02255 Eigenvalues --- 0.02257 0.02280 0.02315 0.02415 0.02489 Eigenvalues --- 0.02669 0.02918 0.03068 0.04315 0.04518 Eigenvalues --- 0.04940 0.05035 0.05402 0.05542 0.05613 Eigenvalues --- 0.05644 0.06206 0.06439 0.06721 0.07271 Eigenvalues --- 0.08408 0.08583 0.08984 0.09454 0.12152 Eigenvalues --- 0.14053 0.15263 0.15759 0.15948 0.15983 Eigenvalues --- 0.15995 0.16001 0.16002 0.16009 0.16014 Eigenvalues --- 0.16025 0.16053 0.16378 0.17272 0.18853 Eigenvalues --- 0.19386 0.19907 0.21541 0.21883 0.22420 Eigenvalues --- 0.22705 0.22956 0.23563 0.23626 0.24144 Eigenvalues --- 0.24665 0.24757 0.24855 0.24976 0.25087 Eigenvalues --- 0.25608 0.25780 0.26048 0.26832 0.27890 Eigenvalues --- 0.28754 0.29296 0.29581 0.30406 0.30728 Eigenvalues --- 0.33155 0.34157 0.34385 0.34584 0.34635 Eigenvalues --- 0.34795 0.34903 0.35231 0.35355 0.35447 Eigenvalues --- 0.35503 0.35536 0.35567 0.35591 0.35690 Eigenvalues --- 0.35919 0.36001 0.36295 0.37337 0.37728 Eigenvalues --- 0.39295 0.39851 0.41141 0.42359 0.42670 Eigenvalues --- 0.42978 0.44463 0.45325 0.45856 0.46576 Eigenvalues --- 0.46947 0.47018 0.47322 0.47736 0.47979 Eigenvalues --- 0.48221 0.48738 0.50407 0.51014 0.52484 Eigenvalues --- 0.53014 0.53800 0.54642 0.57253 0.60037 Eigenvalues --- 0.62988 0.67976 1.27919 Eigenvalue 1 is 1.63D-06 Eigenvector: D16 D15 D14 D19 D18 1 0.41553 0.40381 0.35057 0.30006 0.28834 D17 D63 D65 D67 D13 1 0.23510 0.18059 0.16932 0.15531 0.14021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-3.51277637D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06633 0.07374 0.24994 0.34523 0.26477 Iteration 1 RMS(Cart)= 0.00002088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25551 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86030 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00001 0.00000 0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00509 0.00000 -0.00001 0.00000 -0.00001 0.00508 D9 3.08667 0.00000 0.00001 0.00000 0.00001 3.08667 D10 -0.00609 0.00000 0.00001 0.00000 0.00001 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 -0.00001 0.00000 -0.00001 -3.08132 D13 0.06782 0.00000 -0.00002 0.00000 -0.00002 0.06781 D14 -1.58255 0.00000 -0.00002 0.00000 -0.00002 -1.58257 D15 2.55901 0.00000 -0.00003 0.00000 -0.00003 2.55899 D16 0.51531 0.00000 -0.00003 0.00000 -0.00002 0.51529 D17 1.48603 0.00000 0.00000 0.00000 0.00000 1.48603 D18 -0.65559 0.00000 -0.00001 0.00000 -0.00001 -0.65560 D19 -2.69929 0.00000 0.00000 0.00000 0.00000 -2.69929 D20 -0.00262 0.00000 0.00001 0.00000 0.00001 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 -0.00001 0.00000 -0.00001 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 -0.00001 0.00000 -0.00001 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00001 -3.13630 D30 0.95275 0.00000 -0.00001 0.00000 -0.00001 0.95273 D31 3.07488 0.00000 -0.00001 0.00000 -0.00001 3.07486 D32 -1.09200 0.00000 -0.00001 0.00000 -0.00001 -1.09201 D33 3.07683 0.00000 -0.00001 0.00000 -0.00001 3.07682 D34 -1.08423 0.00000 0.00000 0.00000 -0.00001 -1.08423 D35 1.03208 0.00000 0.00000 0.00000 0.00000 1.03208 D36 -1.11120 0.00000 -0.00001 0.00000 -0.00001 -1.11121 D37 1.01093 0.00000 -0.00001 0.00000 -0.00001 1.01092 D38 3.12723 0.00000 0.00000 0.00000 -0.00001 3.12723 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00001 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13059 D42 3.12829 0.00000 0.00001 0.00000 0.00001 3.12830 D43 -1.02310 0.00000 0.00001 0.00000 0.00001 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02880 0.00000 0.00001 0.00000 0.00001 -0.02879 D49 -3.13850 0.00000 0.00001 0.00000 0.00001 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13105 0.00000 0.00001 0.00000 0.00001 -2.13104 D53 1.04243 0.00000 0.00001 0.00000 0.00001 1.04244 D54 1.00706 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36969 0.00000 -0.00002 0.00000 -0.00002 2.36966 D64 -0.78750 0.00000 -0.00002 0.00000 -0.00001 -0.78751 D65 -1.76456 0.00000 -0.00002 0.00000 -0.00002 -1.76458 D66 1.36144 0.00000 -0.00001 0.00000 -0.00001 1.36143 D67 0.30965 0.00000 -0.00002 0.00000 -0.00002 0.30964 D68 -2.84753 0.00000 -0.00001 0.00000 -0.00001 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 -0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 -0.00001 -0.02644 D73 2.83195 0.00000 0.00000 0.00000 0.00000 2.83196 D74 -0.30743 0.00000 0.00001 0.00000 0.00001 -0.30742 D75 -0.32084 0.00000 0.00001 0.00000 0.00001 -0.32083 D76 2.82297 0.00000 0.00001 0.00000 0.00001 2.82298 D77 3.13259 0.00000 0.00001 0.00000 0.00001 3.13259 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00115 0.00000 0.00000 0.00000 -0.00001 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02213 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.658257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927726 6.677284 2 9 0 -2.006957 10.812352 2.835641 3 9 0 2.412125 9.469362 -0.000035 4 8 0 1.072986 8.393426 4.471295 5 7 0 1.117226 11.169760 5.084400 6 7 0 2.151839 10.906614 5.914583 7 7 0 2.699497 12.551035 4.462263 8 7 0 -0.511400 7.358174 6.486236 9 7 0 3.789813 4.281829 11.978539 10 6 0 3.071503 11.759462 5.502984 11 6 0 1.463902 12.145446 4.227281 12 6 0 -0.104885 10.396153 5.145339 13 6 0 -0.064476 9.169026 4.193471 14 6 0 -1.365203 8.319467 4.372188 15 6 0 -1.373787 7.104268 3.433556 16 6 0 -1.499401 7.859324 5.800384 17 6 0 -2.209266 7.235673 8.040563 18 6 0 -0.890957 7.007091 7.765340 19 6 0 2.997854 4.744186 11.268395 20 6 0 0.109673 6.428943 8.681394 21 6 0 -0.108386 6.398437 10.064225 22 6 0 0.832838 5.843583 10.916354 23 6 0 2.017507 5.316118 10.389597 24 6 0 2.251256 5.348845 9.010504 25 6 0 1.300570 5.902529 8.167321 26 6 0 0.062500 9.652371 2.751391 27 6 0 1.188031 9.325419 1.997190 28 6 0 1.313332 9.799624 0.701618 29 6 0 0.353035 10.600213 0.105828 30 6 0 -0.775511 10.932547 0.846863 31 6 0 -0.899204 10.457736 2.141301 32 1 0 4.042624 11.816809 5.973988 33 1 0 0.794332 12.524867 3.468897 34 1 0 0.904587 7.946440 5.320445 35 1 0 -2.219791 8.957071 4.135871 36 1 0 -2.757782 7.022066 8.945784 37 1 0 -1.011546 6.825578 10.485852 38 1 0 0.658263 5.825441 11.985911 39 1 0 3.169955 4.940323 8.605389 40 1 0 1.475371 5.924177 7.098164 41 1 0 1.961324 8.705383 2.430211 42 1 0 0.485552 10.953734 -0.909407 43 1 0 -1.558823 11.555825 0.432529 44 1 0 -0.946239 11.045155 4.900756 45 1 0 -0.210243 10.061460 6.177649 46 1 0 -0.494631 6.482324 3.614683 47 1 0 -2.270411 6.502936 3.599958 48 1 0 -1.365058 7.426682 2.389985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904220 0.000000 3 F 8.727975 5.419683 0.000000 4 O 4.649162 4.244127 4.789960 0.000000 5 N 5.471857 3.865899 5.515396 2.843569 0.000000 6 N 5.993651 5.175360 6.092302 3.092430 1.352359 7 N 7.660595 5.274432 5.430598 4.464453 2.190561 8 N 2.553183 5.243556 7.421309 2.764419 4.375586 9 N 9.348855 12.642897 13.126109 8.980261 10.105220 10 C 7.268988 5.813991 5.996879 4.048290 2.083785 11 C 6.607177 3.969970 5.092224 3.780213 1.344173 12 C 4.096417 3.020894 5.802513 2.419221 1.447666 13 C 4.035572 2.884000 4.879471 1.404479 2.488596 14 C 2.848918 2.997883 5.891248 2.441323 3.846280 15 C 3.717712 3.808975 5.631727 2.953900 5.045657 16 C 1.733257 4.215174 7.178936 2.944302 4.279995 17 C 1.718009 6.318606 9.539279 4.985303 5.939822 18 C 2.539609 6.326721 8.790573 4.077957 5.343038 19 C 8.191605 11.531787 12.233065 7.951267 9.114086 20 C 3.986074 7.607051 9.482228 4.744692 6.035634 21 C 4.704309 8.679841 10.820022 6.054460 7.004734 22 C 6.078623 9.902072 11.610684 6.935284 7.903210 23 C 6.760618 10.171880 11.195964 6.737080 7.951147 24 C 6.292515 9.279613 9.909306 5.591263 7.112199 25 C 4.975494 7.966989 8.981289 4.462844 6.105877 26 C 5.265218 2.373880 3.622785 2.358833 2.976213 27 C 6.429388 3.622419 2.346920 2.646326 3.596869 28 C 7.599752 4.074799 1.344893 4.030585 4.596140 29 C 7.843566 3.614754 2.351570 4.944243 5.068979 30 C 6.923842 2.342252 3.608209 4.795893 4.647089 31 C 5.599970 1.354613 4.065354 3.685075 3.637966 32 H 8.069587 6.888802 6.622536 4.774557 3.125379 33 H 6.765397 3.343791 4.897638 4.260429 2.133173 34 H 4.126959 4.781714 5.735805 0.974274 3.238938 35 H 2.848866 2.275514 6.230795 3.357467 4.114776 36 H 2.453894 7.229374 10.618139 6.047848 6.865081 37 H 4.432347 8.683947 11.343057 6.555785 7.251157 38 H 6.777324 10.756399 12.649786 7.952106 8.740895 39 H 7.114982 9.724769 9.753964 5.780306 7.444256 40 H 4.914958 7.361383 7.989385 3.627609 5.630244 41 H 6.571662 4.511202 2.587079 2.247774 3.718921 42 H 8.877739 4.500886 2.596536 5.987671 6.030870 43 H 7.363196 2.555098 4.506536 5.765311 5.380537 44 H 4.130768 2.333242 6.146502 3.360561 2.075365 45 H 3.541984 3.867950 6.737297 2.709365 2.045897 46 H 4.208333 4.652223 5.517048 2.616011 5.170126 47 H 3.467270 4.384593 6.609522 3.938462 5.954737 48 H 4.613227 3.474681 4.914453 3.348209 5.237579 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473372 6.432117 0.000000 9 N 9.129200 11.227776 7.624285 0.000000 10 C 1.320055 1.359439 5.759802 9.917851 0.000000 11 C 2.203395 1.321520 5.650015 11.283986 2.088249 12 C 2.438260 3.602037 3.345531 9.962241 3.475049 13 C 3.300529 4.376046 2.955622 9.967323 4.273119 14 C 4.630540 5.868226 2.474320 10.036597 5.726834 15 C 5.748336 6.878747 3.182300 10.375242 6.761211 16 C 4.757160 6.436884 1.302954 8.885035 6.016036 17 C 6.083982 8.071757 2.305144 7.760270 7.402060 18 C 5.281116 7.384917 1.379649 6.862047 6.588199 19 C 8.206983 10.361436 6.482041 1.159860 9.080721 20 C 5.645815 7.873263 2.463315 5.387456 6.876711 21 C 6.530834 8.781835 3.726328 4.831209 7.723807 22 C 7.238216 9.493662 4.871028 3.508705 8.325492 23 C 7.162224 9.377762 5.079526 2.595296 8.155157 24 C 6.362658 8.529886 4.247541 3.509260 7.353334 25 C 5.553409 7.738675 2.868481 4.832016 6.673722 26 C 3.993025 4.275873 4.420607 11.308220 4.589683 27 C 4.333021 4.331941 5.187452 11.481916 4.665043 28 C 5.394768 4.861499 6.538511 12.796404 5.475878 29 C 6.088614 5.318846 7.208861 13.881451 6.153310 30 C 5.852507 5.269374 6.681948 13.747307 6.096127 31 C 4.873193 4.766489 5.351274 12.525971 5.363013 32 H 2.099298 2.151369 6.393822 9.638178 1.080838 33 H 3.231555 2.148748 6.124050 12.220253 3.147835 34 H 3.266691 5.016021 1.926174 8.129214 4.389531 35 H 5.106436 6.101025 3.316518 10.930721 6.141676 36 H 6.955737 8.969580 3.347922 7.718646 8.262951 37 H 6.896257 9.101446 4.065801 5.634875 8.114399 38 H 8.056681 10.295898 5.827847 3.491331 9.113982 39 H 6.623717 8.678120 4.887657 3.492274 7.492348 40 H 5.165574 7.236139 2.525482 5.645530 6.256419 41 H 4.125842 4.411710 4.937679 10.680907 4.472341 42 H 7.024640 6.025592 8.283568 14.883937 6.960969 43 H 6.651571 5.946637 7.440748 14.657055 6.869563 44 H 3.262687 3.968797 4.036912 10.875099 4.124944 45 H 2.522483 4.196084 2.737458 9.113446 3.756093 46 H 5.645147 6.910145 3.002201 9.651566 6.643130 47 H 6.656288 7.875472 3.486567 10.576400 7.732310 48 H 6.074643 6.861045 4.184818 11.331512 6.938791 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346066 1.553553 0.000000 14 C 4.760562 2.549272 1.563836 0.000000 15 C 5.839174 3.921329 2.560272 1.535516 0.000000 16 C 5.443038 2.968040 2.521210 1.506481 2.487521 17 C 7.220745 4.774869 4.810208 3.917145 4.683995 18 C 6.668277 4.355233 4.256206 3.668886 4.359693 19 C 10.330003 8.891769 8.888849 8.909353 9.277173 20 C 7.372345 5.318691 5.261164 4.931389 5.495136 21 C 8.340870 6.338547 6.491829 6.137526 6.787135 22 C 9.211701 7.410117 7.553867 7.333996 7.902581 23 C 9.215224 7.603522 7.587591 7.528083 7.942598 24 C 8.348230 6.779840 6.569643 6.589184 6.879302 25 C 7.384078 5.594670 5.322109 5.229815 5.568204 26 C 3.218323 2.512412 1.526217 2.538100 3.003515 27 C 3.605823 3.567765 2.533156 3.629265 3.682333 28 C 4.237434 4.702535 3.806447 4.778964 4.684980 29 C 4.539619 5.064386 4.351027 5.133808 5.126142 30 C 4.232413 4.383418 3.849073 4.427623 4.658824 31 C 3.575464 3.107889 2.562995 3.125093 3.625038 32 H 3.131900 4.461699 5.200891 6.636397 7.615731 33 H 1.080477 2.854903 3.538958 4.812995 5.838226 34 H 4.374870 2.655332 1.924544 2.488029 3.075808 35 H 4.872749 2.750056 2.166478 1.092111 2.154494 36 H 8.144686 5.732862 5.869227 4.953817 5.683912 37 H 8.578960 6.487844 6.781059 6.303465 7.067090 38 H 10.039315 8.262398 8.510231 8.263374 8.882983 39 H 8.601875 7.243108 6.914369 7.064436 7.216377 40 H 6.851736 5.129259 4.619244 4.608385 4.789537 41 H 3.912918 3.807866 2.725420 3.871174 3.833176 42 H 5.363106 6.108965 5.433882 6.185459 6.094002 43 H 4.887193 5.066493 4.698358 5.102197 5.371849 44 H 2.733677 1.090367 2.190347 2.807898 4.226826 45 H 3.309033 1.090314 2.180516 2.761913 4.198674 46 H 6.023461 4.220529 2.781797 2.169516 1.092033 47 H 6.795333 4.715384 3.510904 2.171526 1.092348 48 H 5.800466 4.242378 2.824861 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734891 6.613661 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716932 3.034776 2.503547 3.719584 1.400250 22 C 5.972914 4.411631 3.775461 2.453549 2.420880 23 C 6.316440 5.202716 4.266763 1.435435 2.792161 24 C 5.538484 4.939349 3.764799 2.453792 2.421013 25 C 4.155872 3.756633 2.486852 3.720107 1.399863 26 C 3.866641 6.243132 5.748589 10.258945 6.749641 27 C 4.882214 7.240927 6.555028 10.498495 7.364171 28 C 6.137886 8.534791 7.909064 11.834350 8.745691 29 C 6.585740 8.991415 8.551385 12.879870 9.539343 30 C 5.874189 8.214126 7.955367 12.694189 9.079972 31 C 4.527789 6.848302 6.598245 11.451444 7.747375 32 H 6.812186 8.021451 7.119168 8.896308 7.199115 33 H 5.697748 7.609028 7.193433 11.235065 8.049794 34 H 2.452976 4.195273 3.175511 7.072080 3.772356 35 H 2.120051 4.267311 4.329119 9.790053 5.699090 36 H 3.489709 1.079779 2.208780 6.611400 2.940068 37 H 4.822888 2.753570 2.729226 4.584742 2.161139 38 H 6.859514 5.077129 4.648612 2.675374 3.403673 39 H 6.179927 5.875685 4.633380 2.675760 3.403981 40 H 3.778663 4.023019 2.686509 4.593600 2.150938 41 H 4.904131 7.143523 6.283574 9.740584 6.905656 42 H 7.650928 10.059224 9.629226 13.898525 10.611243 43 H 6.517785 8.773196 8.654892 13.585939 9.854571 44 H 3.356313 5.095663 4.951249 9.787999 6.059504 45 H 2.579469 3.930854 3.509032 8.030006 4.423377 46 H 2.771819 4.805822 4.202429 8.590570 5.102901 47 H 2.697428 4.501069 4.416727 9.468514 5.611709 48 H 3.440356 5.716486 5.412511 10.249730 6.538513 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005924 9.042506 8.998185 7.904903 6.702718 27 C 8.678996 9.581275 9.337827 8.132046 7.056866 28 C 10.062194 10.964578 10.698346 9.472419 8.421652 29 C 10.818387 11.820458 11.681098 10.510632 9.378365 30 C 10.293831 11.396447 11.419676 10.343312 9.121420 31 C 8.937338 10.064389 10.147799 9.122068 7.867772 32 H 7.957366 8.391016 8.115275 7.366410 6.878102 33 H 9.046899 10.005282 10.067686 9.182992 8.135529 34 H 5.091746 5.978408 5.818375 4.709306 3.526908 35 H 6.793381 8.061471 8.385721 7.534694 6.162448 36 H 2.942639 4.261986 5.272403 5.281508 4.281307 37 H 1.084397 2.133401 3.385690 3.873405 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239166 9.026517 8.651133 7.392609 6.419269 42 H 11.896389 12.887314 12.719948 11.529836 10.419497 43 H 11.021432 12.176220 12.282804 11.252776 9.998144 44 H 6.996813 8.149165 8.469536 7.717639 6.493474 45 H 5.341683 6.429139 6.724704 6.024350 4.851604 46 H 6.461641 7.448796 7.319176 6.159510 4.928024 47 H 6.817039 7.974620 8.117510 7.145027 5.828653 48 H 7.844136 8.946280 8.938122 7.824731 6.542647 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559794 5.492781 6.270243 7.037647 7.091104 33 H 3.049857 3.543641 3.918436 3.899906 3.446005 34 H 3.196771 3.609147 4.993487 5.876985 5.634936 35 H 2.758456 4.040160 4.998694 5.055749 4.099515 36 H 7.296780 8.316119 9.604950 10.031209 9.209440 37 H 8.304591 9.118374 10.487194 11.129010 10.480125 38 H 10.013824 10.597407 11.981590 12.807341 12.337610 39 H 8.131972 8.174679 9.462000 10.593014 10.567317 40 H 5.898310 6.137666 7.480718 8.486325 8.320397 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752666 3.992906 4.928465 4.987727 4.059048 45 H 3.461356 4.469135 5.690057 6.121646 5.430986 46 H 3.332396 3.678427 4.770655 5.476095 5.248258 47 H 4.010172 4.743005 5.666722 5.989916 5.425469 48 H 2.668750 3.205894 3.956666 4.270892 3.875549 31 32 33 34 35 31 C 0.000000 32 H 6.399862 0.000000 33 H 2.983891 4.162719 0.000000 34 H 4.434774 5.025351 4.939876 0.000000 35 H 2.823872 7.125631 4.717940 3.490892 0.000000 36 H 7.845963 8.835534 8.537835 5.235504 5.212384 37 H 9.101468 8.415102 9.218501 5.622218 6.806276 38 H 10.990914 9.137484 10.836990 6.999125 8.928238 39 H 9.422544 7.414303 9.463215 4.995948 8.072188 40 H 7.124763 6.525157 7.563365 2.752386 5.623864 41 H 3.367021 5.154721 4.126645 3.169564 4.522648 42 H 3.386795 7.796075 4.661904 6.930400 6.063033 43 H 2.135603 7.883659 3.961806 6.556506 4.572214 44 H 2.821677 5.161011 2.696174 3.633693 2.562631 45 H 4.113855 4.605389 3.796694 2.539873 3.070313 46 H 4.258924 7.389840 6.180211 2.647843 3.061402 47 H 4.432644 8.586482 6.758216 3.889009 2.512478 48 H 3.076711 7.833347 5.640789 3.742864 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726907 2.457379 0.000000 39 H 6.291867 4.957346 4.303482 0.000000 40 H 4.747488 4.298105 4.956559 2.472107 0.000000 41 H 8.219259 8.790050 10.064960 7.332755 5.455368 42 H 11.095135 12.212080 13.878704 11.571450 9.507753 43 H 9.719464 11.124031 13.085618 11.529174 9.238640 44 H 5.985749 7.000171 8.945348 8.242350 6.075953 45 H 4.836367 5.447351 7.241137 6.598917 4.561332 46 H 5.816684 6.899130 8.475736 6.380760 4.040678 47 H 5.393041 7.007452 8.908442 7.556036 5.157837 48 H 6.714306 8.125846 9.936780 8.085764 5.700220 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475718 5.984678 4.538843 0.000000 45 H 4.538496 7.176813 6.087545 1.771949 0.000000 46 H 3.518051 6.435965 6.082682 4.762075 4.411336 47 H 4.911889 6.909363 6.005885 4.906859 4.853028 48 H 3.563917 5.172121 4.573729 4.424107 4.756265 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729730 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763378966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338816399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000000 0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3042 2472. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000285 0.000001796 0.000001070 2 9 0.000000505 0.000001773 0.000001230 3 9 -0.000001662 -0.000000498 -0.000000641 4 8 -0.000000649 -0.000000439 -0.000000167 5 7 0.000001750 -0.000000197 -0.000000003 6 7 0.000001771 -0.000001372 -0.000000240 7 7 0.000001979 -0.000001685 -0.000000444 8 7 -0.000000119 0.000000583 0.000000300 9 7 -0.000000327 -0.000003069 -0.000002120 10 6 0.000001998 -0.000001658 -0.000000699 11 6 0.000001910 -0.000000047 0.000000077 12 6 0.000000768 0.000000194 0.000000518 13 6 0.000000067 0.000000140 0.000000160 14 6 -0.000000466 0.000001164 0.000000886 15 6 -0.000001555 0.000001406 0.000000408 16 6 -0.000000537 0.000001404 0.000000539 17 6 0.000000293 0.000001164 0.000000842 18 6 -0.000000155 0.000000379 0.000000384 19 6 0.000000310 -0.000002680 -0.000001284 20 6 0.000000061 -0.000000354 -0.000000229 21 6 0.000000545 -0.000000314 -0.000000016 22 6 0.000000341 -0.000001113 -0.000000662 23 6 -0.000000179 -0.000001662 -0.000001305 24 6 -0.000000507 -0.000001610 -0.000001209 25 6 -0.000000689 -0.000001076 -0.000000726 26 6 -0.000000492 0.000000535 0.000000290 27 6 -0.000000810 -0.000000069 -0.000000152 28 6 -0.000000923 0.000000011 -0.000000316 29 6 -0.000000802 0.000000702 0.000000233 30 6 -0.000000378 0.000001343 0.000000878 31 6 -0.000000188 0.000001346 0.000000879 32 1 0.000002284 -0.000002436 -0.000001032 33 1 0.000001688 -0.000000035 0.000000441 34 1 -0.000000475 -0.000000196 -0.000000518 35 1 -0.000000294 0.000001905 0.000001041 36 1 0.000000402 0.000001444 0.000000977 37 1 0.000000852 0.000000132 0.000000288 38 1 0.000000848 -0.000001178 -0.000000462 39 1 -0.000000996 -0.000002232 -0.000001655 40 1 -0.000000935 -0.000000902 -0.000000845 41 1 -0.000001082 -0.000000570 -0.000000658 42 1 -0.000001036 0.000000787 0.000000253 43 1 -0.000000063 0.000001885 0.000001113 44 1 0.000001428 0.000001007 0.000000809 45 1 0.000001306 0.000000137 0.000000498 46 1 -0.000002092 0.000000794 0.000000043 47 1 -0.000002050 0.000001891 0.000000761 48 1 -0.000001936 0.000001465 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003069 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000538 RMS 0.000000128 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= 1.64D-10 DEPred=-6.66D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00293 0.00550 0.00587 0.00820 Eigenvalues --- 0.01164 0.01311 0.01375 0.01606 0.01717 Eigenvalues --- 0.01833 0.01912 0.02012 0.02094 0.02123 Eigenvalues --- 0.02161 0.02174 0.02199 0.02201 0.02211 Eigenvalues --- 0.02216 0.02235 0.02243 0.02252 0.02261 Eigenvalues --- 0.02282 0.02318 0.02401 0.02418 0.02514 Eigenvalues --- 0.02844 0.03154 0.03295 0.04319 0.04719 Eigenvalues --- 0.04884 0.05066 0.05430 0.05605 0.05619 Eigenvalues --- 0.05984 0.06131 0.06524 0.06779 0.07247 Eigenvalues --- 0.08383 0.08621 0.08957 0.09387 0.12146 Eigenvalues --- 0.13932 0.14961 0.15330 0.15726 0.15904 Eigenvalues --- 0.15991 0.15998 0.16002 0.16005 0.16009 Eigenvalues --- 0.16013 0.16048 0.16116 0.16798 0.18735 Eigenvalues --- 0.19279 0.20312 0.20932 0.22017 0.22385 Eigenvalues --- 0.22492 0.22955 0.23550 0.23614 0.24058 Eigenvalues --- 0.24413 0.24739 0.24860 0.24964 0.25037 Eigenvalues --- 0.25424 0.25833 0.26232 0.26313 0.27024 Eigenvalues --- 0.29144 0.29250 0.29571 0.30408 0.31104 Eigenvalues --- 0.33200 0.33565 0.34272 0.34485 0.34630 Eigenvalues --- 0.34769 0.34805 0.35251 0.35281 0.35411 Eigenvalues --- 0.35502 0.35520 0.35546 0.35566 0.35688 Eigenvalues --- 0.35925 0.36000 0.36262 0.36669 0.37222 Eigenvalues --- 0.39231 0.39403 0.40932 0.41098 0.42614 Eigenvalues --- 0.42909 0.43427 0.45177 0.45873 0.46457 Eigenvalues --- 0.46857 0.47018 0.47363 0.47660 0.47921 Eigenvalues --- 0.48122 0.48792 0.49410 0.51038 0.52360 Eigenvalues --- 0.52688 0.53509 0.54214 0.56021 0.59719 Eigenvalues --- 0.63040 0.67319 1.27675 Eigenvalue 1 is 1.40D-05 Eigenvector: D13 D12 D9 D38 D37 1 0.31753 0.27412 -0.24398 -0.23983 -0.22587 D16 D35 D5 D34 D36 1 0.21140 -0.20844 -0.19726 -0.19448 -0.19231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-9.75545171D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.17152 0.11008 0.25413 0.44043 0.02385 Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 -0.00001 -0.00001 1.26447 D6 -0.84895 0.00000 0.00000 -0.00001 -0.00001 -0.84896 D7 -2.94999 0.00000 0.00000 -0.00001 -0.00001 -2.95000 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 -0.00001 -0.00001 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00001 0.00001 -3.08131 D13 0.06781 0.00000 0.00000 0.00001 0.00001 0.06782 D14 -1.58257 0.00000 0.00000 0.00000 0.00001 -1.58257 D15 2.55899 0.00000 0.00000 0.00000 0.00001 2.55899 D16 0.51529 0.00000 0.00000 0.00001 0.00001 0.51530 D17 1.48603 0.00000 0.00000 0.00000 0.00000 1.48602 D18 -0.65560 0.00000 0.00000 0.00000 0.00000 -0.65560 D19 -2.69929 0.00000 0.00000 0.00000 0.00000 -2.69930 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95273 0.00000 0.00001 -0.00001 0.00000 0.95273 D31 3.07486 0.00000 0.00000 -0.00001 0.00000 3.07486 D32 -1.09201 0.00000 0.00000 -0.00001 0.00000 -1.09201 D33 3.07682 0.00000 0.00000 -0.00001 0.00000 3.07682 D34 -1.08423 0.00000 0.00000 -0.00001 0.00000 -1.08424 D35 1.03208 0.00000 0.00000 -0.00001 -0.00001 1.03207 D36 -1.11121 0.00000 0.00001 -0.00001 0.00000 -1.11122 D37 1.01092 0.00000 0.00000 -0.00001 -0.00001 1.01091 D38 3.12723 0.00000 0.00000 -0.00001 -0.00001 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36966 0.00000 0.00000 0.00001 0.00001 2.36967 D64 -0.78751 0.00000 0.00000 0.00001 0.00000 -0.78751 D65 -1.76458 0.00000 0.00000 0.00001 0.00001 -1.76457 D66 1.36143 0.00000 0.00000 0.00001 0.00000 1.36143 D67 0.30964 0.00000 0.00000 0.00001 0.00001 0.30965 D68 -2.84754 0.00000 0.00000 0.00001 0.00000 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 0.00000 0.00000 2.83196 D74 -0.30742 0.00000 0.00000 0.00000 0.00000 -0.30742 D75 -0.32083 0.00000 0.00000 0.00000 0.00000 -0.32083 D76 2.82298 0.00000 0.00000 0.00000 0.00000 2.82298 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.430410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927720 6.677283 2 9 0 -2.006956 10.812352 2.835638 3 9 0 2.412126 9.469357 -0.000036 4 8 0 1.072986 8.393429 4.471298 5 7 0 1.117224 11.169766 5.084401 6 7 0 2.151836 10.906618 5.914586 7 7 0 2.699501 12.551031 4.462260 8 7 0 -0.511397 7.358181 6.486239 9 7 0 3.789811 4.281821 11.978539 10 6 0 3.071503 11.759460 5.502983 11 6 0 1.463903 12.145449 4.227280 12 6 0 -0.104887 10.396158 5.145336 13 6 0 -0.064476 9.169029 4.193470 14 6 0 -1.365203 8.319471 4.372190 15 6 0 -1.373791 7.104272 3.433560 16 6 0 -1.499398 7.859328 5.800386 17 6 0 -2.209265 7.235669 8.040562 18 6 0 -0.890955 7.007092 7.765342 19 6 0 2.997854 4.744180 11.268396 20 6 0 0.109675 6.428944 8.681396 21 6 0 -0.108387 6.398430 10.064225 22 6 0 0.832836 5.843573 10.916355 23 6 0 2.017507 5.316114 10.389598 24 6 0 2.251260 5.348850 9.010506 25 6 0 1.300575 5.902536 8.167323 26 6 0 0.062501 9.652370 2.751390 27 6 0 1.188032 9.325418 1.997189 28 6 0 1.313332 9.799620 0.701617 29 6 0 0.353035 10.600207 0.105824 30 6 0 -0.775511 10.932543 0.846859 31 6 0 -0.899204 10.457734 2.141299 32 1 0 4.042625 11.816804 5.973986 33 1 0 0.794334 12.524873 3.468897 34 1 0 0.904589 7.946451 5.320452 35 1 0 -2.219790 8.957077 4.135875 36 1 0 -2.757782 7.022057 8.945782 37 1 0 -1.011550 6.825565 10.485853 38 1 0 0.658258 5.825425 11.985910 39 1 0 3.169961 4.940333 8.605391 40 1 0 1.475378 5.924191 7.098167 41 1 0 1.961325 8.705383 2.430211 42 1 0 0.485552 10.953725 -0.909411 43 1 0 -1.558823 11.555820 0.432524 44 1 0 -0.946239 11.045160 4.900746 45 1 0 -0.210251 10.061468 6.177647 46 1 0 -0.494635 6.482327 3.614684 47 1 0 -2.270414 6.502940 3.599964 48 1 0 -1.365064 7.426685 2.389988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904225 0.000000 3 F 8.727976 5.419683 0.000000 4 O 4.649162 4.244127 4.789962 0.000000 5 N 5.471861 3.865900 5.515402 2.843571 0.000000 6 N 5.993653 5.175360 6.092308 3.092429 1.352359 7 N 7.660600 5.274434 5.430597 4.464447 2.190561 8 N 2.553183 5.243556 7.421308 2.764416 4.375583 9 N 9.348856 12.642903 13.126111 8.980264 10.105228 10 C 7.268991 5.813991 5.996880 4.048285 2.083785 11 C 6.607183 3.969972 5.092228 3.780213 1.344173 12 C 4.096423 3.020892 5.802513 2.419222 1.447666 13 C 4.035574 2.883999 4.879472 1.404479 2.488597 14 C 2.848917 2.997882 5.891248 2.441322 3.846279 15 C 3.717705 3.808972 5.631729 2.953903 5.045658 16 C 1.733257 4.215175 7.178935 2.944299 4.279993 17 C 1.718009 6.318610 9.539279 4.985302 5.939826 18 C 2.539609 6.326724 8.790573 4.077955 5.343040 19 C 8.191606 11.531793 12.233067 7.951269 9.114094 20 C 3.986074 7.607055 9.482228 4.744691 6.035637 21 C 4.704310 8.679847 10.820024 6.054461 7.004742 22 C 6.078624 9.902079 11.610686 6.935286 7.903220 23 C 6.760619 10.171885 11.195965 6.737081 7.951154 24 C 6.292515 9.279615 9.909305 5.591262 7.112201 25 C 4.975494 7.966989 8.981286 4.462841 6.105877 26 C 5.265220 2.373880 3.622785 2.358834 2.976218 27 C 6.429389 3.622419 2.346920 2.646328 3.596875 28 C 7.599753 4.074799 1.344893 4.030587 4.596146 29 C 7.843568 3.614754 2.351570 4.944245 5.068985 30 C 6.923845 2.342252 3.608209 4.795894 4.647094 31 C 5.599973 1.354613 4.065354 3.685076 3.637969 32 H 8.069588 6.888802 6.622535 4.774550 3.125379 33 H 6.765405 3.343796 4.897645 4.260432 2.133173 34 H 4.126959 4.781714 5.735808 0.974274 3.238934 35 H 2.848865 2.275513 6.230797 3.357466 4.114773 36 H 2.453894 7.229380 10.618139 6.047847 6.865087 37 H 4.432348 8.683956 11.343061 6.555788 7.251168 38 H 6.777326 10.756407 12.649790 7.952109 8.740907 39 H 7.114982 9.724769 9.753960 5.780304 7.444255 40 H 4.914957 7.361381 7.989379 3.627602 5.630238 41 H 6.571662 4.511202 2.587079 2.247776 3.718926 42 H 8.877740 4.500886 2.596536 5.987672 6.030876 43 H 7.363199 2.555098 4.506537 5.765312 5.380541 44 H 4.130780 2.333237 6.146498 3.360561 2.075364 45 H 3.541986 3.867945 6.737300 2.709368 2.045898 46 H 4.208327 4.652219 5.517047 2.616015 5.170129 47 H 3.467258 4.384590 6.609524 3.938463 5.954738 48 H 4.613220 3.474676 4.914457 3.348213 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473366 6.432111 0.000000 9 N 9.129208 11.227781 7.624286 0.000000 10 C 1.320055 1.359440 5.759794 9.917856 0.000000 11 C 2.203396 1.321520 5.650012 11.283993 2.088249 12 C 2.438260 3.602037 3.345531 9.962252 3.475048 13 C 3.300528 4.376043 2.955621 9.967328 4.273116 14 C 4.630537 5.868223 2.474321 10.036599 5.726830 15 C 5.748336 6.878744 3.182302 10.375244 6.761208 16 C 4.757155 6.436880 1.302954 8.885036 6.016030 17 C 6.083983 8.071761 2.305144 7.760271 7.402061 18 C 5.281115 7.384916 1.379649 6.862048 6.588197 19 C 8.206990 10.361440 6.482042 1.159860 9.080725 20 C 5.645815 7.873263 2.463316 5.387457 6.876710 21 C 6.530840 8.781843 3.726328 4.831209 7.723812 22 C 7.238224 9.493671 4.871029 3.508705 8.325500 23 C 7.162228 9.377765 5.079528 2.595296 8.155159 24 C 6.362657 8.529882 4.247542 3.509260 7.353329 25 C 5.553405 7.738668 2.868482 4.832016 6.673714 26 C 3.993027 4.275872 4.420607 11.308224 4.589683 27 C 4.333025 4.331939 5.187451 11.481919 4.665042 28 C 5.394773 4.861498 6.538510 12.796406 5.475880 29 C 6.088619 5.318849 7.208860 13.881455 6.153313 30 C 5.852511 5.269378 6.681948 13.747311 6.096130 31 C 4.873195 4.766490 5.351274 12.525975 5.363015 32 H 2.099298 2.151369 6.393813 9.638181 1.080838 33 H 3.231555 2.148748 6.124050 12.220261 3.147834 34 H 3.266682 5.016011 1.926172 8.129215 4.389519 35 H 5.106431 6.101022 3.316518 10.930723 6.141671 36 H 6.955740 8.969586 3.347922 7.718646 8.262955 37 H 6.896266 9.101458 4.065801 5.634875 8.114409 38 H 8.056692 10.295911 5.827848 3.491331 9.113993 39 H 6.623713 8.678111 4.887657 3.492274 7.492338 40 H 5.165563 7.236125 2.525482 5.645530 6.256404 41 H 4.125845 4.411705 4.937678 10.680909 4.472339 42 H 7.024646 6.025596 8.283567 14.883941 6.960974 43 H 6.651575 5.946641 7.440748 14.657060 6.869567 44 H 3.262688 3.968796 4.036916 10.875113 4.124945 45 H 2.522486 4.196086 2.737458 9.113461 3.756096 46 H 5.645149 6.910142 3.002204 9.651568 6.643128 47 H 6.656286 7.875469 3.486569 10.576399 7.732306 48 H 6.074645 6.861044 4.184820 11.331515 6.938790 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346066 1.553553 0.000000 14 C 4.760561 2.549270 1.563835 0.000000 15 C 5.839175 3.921328 2.560272 1.535516 0.000000 16 C 5.443037 2.968040 2.521210 1.506481 2.487520 17 C 7.220750 4.774876 4.810210 3.917145 4.683990 18 C 6.668279 4.355239 4.256208 3.668886 4.359692 19 C 10.330010 8.891779 8.888854 8.909356 9.277174 20 C 7.372348 5.318698 5.261166 4.931390 5.495136 21 C 8.340878 6.338558 6.491834 6.137528 6.787134 22 C 9.211710 7.410129 7.553873 7.333998 7.902581 23 C 9.215229 7.603531 7.587595 7.528085 7.942599 24 C 8.348230 6.779845 6.569645 6.589186 6.879305 25 C 7.384076 5.594673 5.322109 5.229816 5.568206 26 C 3.218326 2.512413 1.526217 2.538100 3.003514 27 C 3.605827 3.567766 2.533157 3.629265 3.682334 28 C 4.237439 4.702536 3.806447 4.778964 4.684980 29 C 4.539625 5.064386 4.351027 5.133807 5.126140 30 C 4.232418 4.383417 3.849073 4.427623 4.658822 31 C 3.575468 3.107888 2.562994 3.125092 3.625036 32 H 3.131900 4.461699 5.200887 6.636392 7.615727 33 H 1.080477 2.854903 3.538961 4.812997 5.838230 34 H 4.374865 2.655330 1.924545 2.488031 3.075816 35 H 4.872748 2.750051 2.166477 1.092111 2.154495 36 H 8.144693 5.732870 5.869229 4.953817 5.683906 37 H 8.578972 6.487857 6.781065 6.303467 7.067088 38 H 10.039328 8.262412 8.510238 8.263376 8.882982 39 H 8.601871 7.243110 6.914369 7.064437 7.216381 40 H 6.851728 5.129257 4.619241 4.608385 4.789540 41 H 3.912920 3.807868 2.725421 3.871175 3.833179 42 H 5.363112 6.108965 5.433882 6.185459 6.094000 43 H 4.887199 5.066492 4.698357 5.102197 5.371846 44 H 2.733675 1.090367 2.190346 2.807897 4.226824 45 H 3.309033 1.090314 2.180516 2.761908 4.198672 46 H 6.023462 4.220530 2.781798 2.169517 1.092033 47 H 6.795333 4.715382 3.510904 2.171526 1.092348 48 H 5.800468 4.242377 2.824862 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613661 5.702192 0.000000 20 C 3.596572 2.537510 1.474676 4.227597 0.000000 21 C 4.716933 3.034777 2.503547 3.719584 1.400250 22 C 5.972915 4.411631 3.775462 2.453549 2.420880 23 C 6.316441 5.202717 4.266764 1.435435 2.792162 24 C 5.538484 4.939349 3.764799 2.453792 2.421013 25 C 4.155872 3.756633 2.486852 3.720107 1.399863 26 C 3.866641 6.243133 5.748590 10.258949 6.749643 27 C 4.882213 7.240928 6.555029 10.498498 7.364172 28 C 6.137885 8.534791 7.909064 11.834352 8.745691 29 C 6.585740 8.991417 8.551386 12.879873 9.539344 30 C 5.874189 8.214128 7.955369 12.694194 9.079974 31 C 4.527789 6.848305 6.598247 11.451448 7.747378 32 H 6.812179 8.021451 7.119164 8.896310 7.199111 33 H 5.697750 7.609035 7.193437 11.235073 8.049798 34 H 2.452975 4.195272 3.175510 7.072081 3.772355 35 H 2.120051 4.267311 4.329120 9.790055 5.699090 36 H 3.489709 1.079779 2.208780 6.611400 2.940068 37 H 4.822889 2.753571 2.729226 4.584742 2.161138 38 H 6.859515 5.077130 4.648612 2.675374 3.403674 39 H 6.179927 5.875685 4.633380 2.675759 3.403981 40 H 3.778662 4.023019 2.686508 4.593601 2.150938 41 H 4.904130 7.143523 6.283574 9.740587 6.905656 42 H 7.650928 10.059225 9.629227 13.898528 10.611244 43 H 6.517785 8.773199 8.654894 13.585943 9.854574 44 H 3.356317 5.095675 4.951258 9.788012 6.059515 45 H 2.579466 3.930859 3.509038 8.030020 4.423386 46 H 2.771818 4.805818 4.202429 8.590572 5.102902 47 H 2.697427 4.501060 4.416724 9.468512 5.611706 48 H 3.440355 5.716481 5.412511 10.249732 6.538513 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789243 2.426713 1.399145 0.000000 25 C 2.414399 2.789163 2.407569 1.386120 0.000000 26 C 8.005929 9.042511 8.998188 7.904903 6.702717 27 C 8.678999 9.581279 9.337830 8.132045 7.056864 28 C 10.062197 10.964581 10.698348 9.472418 8.421650 29 C 10.818391 11.820463 11.681100 10.510631 9.378364 30 C 10.293837 11.396453 11.419680 10.343312 9.121420 31 C 8.937343 10.064395 10.147803 9.122068 7.867771 32 H 7.957370 8.391022 8.115276 7.366402 6.878091 33 H 9.046909 10.005292 10.067693 9.182993 8.135529 34 H 5.091746 5.978409 5.818376 4.709305 3.526907 35 H 6.793382 8.061472 8.385723 7.534695 6.162448 36 H 2.942638 4.261985 5.272403 5.281507 4.281307 37 H 1.084397 2.133401 3.385690 3.873405 3.401982 38 H 2.146847 1.083861 2.157584 3.408490 3.872999 39 H 3.873217 3.408599 2.157024 1.083981 2.147637 40 H 3.395691 3.872715 3.390749 2.142441 1.083569 41 H 8.239169 9.026520 8.651135 7.392608 6.419267 42 H 11.896393 12.887319 12.719951 11.529836 10.419495 43 H 11.021438 12.176226 12.282808 11.252777 9.998144 44 H 6.996829 8.149182 8.469548 7.717647 6.493480 45 H 5.341696 6.429154 6.724717 6.024359 4.851610 46 H 6.461641 7.448797 7.319178 6.159513 4.928028 47 H 6.817034 7.974615 8.117509 7.145028 5.828655 48 H 7.844136 8.946281 8.938124 7.824734 6.542650 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380730 1.390394 0.000000 31 C 1.394883 2.378962 2.720498 2.394067 1.384311 32 H 5.559793 5.492779 6.270243 7.037650 7.091107 33 H 3.049863 3.543647 3.918444 3.899916 3.446014 34 H 3.196772 3.609150 4.993490 5.876987 5.634937 35 H 2.758457 4.040161 4.998696 5.055751 4.099516 36 H 7.296783 8.316120 9.604951 10.031211 9.209443 37 H 8.304597 9.118379 10.487199 11.129016 10.480133 38 H 10.013831 10.597413 11.981595 12.807348 12.337618 39 H 8.131970 8.174677 9.461997 10.593011 10.567315 40 H 5.898306 6.137661 7.480712 8.486321 8.320393 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752663 3.992903 4.928460 4.987722 4.059043 45 H 3.461357 4.469137 5.690059 6.121647 5.430984 46 H 3.332394 3.678426 4.770653 5.476092 5.248254 47 H 4.010172 4.743007 5.666723 5.989916 5.425468 48 H 2.668750 3.205897 3.956668 4.270891 3.875546 31 32 33 34 35 31 C 0.000000 32 H 6.399862 0.000000 33 H 2.983898 4.162719 0.000000 34 H 4.434775 5.025337 4.939874 0.000000 35 H 2.823873 7.125626 4.717942 3.490893 0.000000 36 H 7.845966 8.835537 8.537844 5.235503 5.212384 37 H 9.101475 8.415111 9.218513 5.622219 6.806277 38 H 10.990921 9.137494 10.837003 6.999126 8.928240 39 H 9.422543 7.414290 9.463214 4.995947 8.072189 40 H 7.124759 6.525139 7.563360 2.752382 5.623863 41 H 3.367021 5.154716 4.126650 3.169567 4.522650 42 H 3.386795 7.796078 4.661913 6.930403 6.063034 43 H 2.135603 7.883663 3.961815 6.556507 4.572215 44 H 2.821672 5.161012 2.696170 3.633692 2.562626 45 H 4.113853 4.605393 3.796693 2.539872 3.070303 46 H 4.258920 7.389836 6.180215 2.647854 3.061403 47 H 4.432642 8.586478 6.758219 3.889016 2.512479 48 H 3.076708 7.833345 5.640794 3.742873 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726906 2.457379 0.000000 39 H 6.291866 4.957345 4.303481 0.000000 40 H 4.747488 4.298105 4.956559 2.472107 0.000000 41 H 8.219259 8.790054 10.064965 7.332752 5.455363 42 H 11.095136 12.212086 13.878710 11.571448 9.507748 43 H 9.719468 11.124038 13.085626 11.529173 9.238637 44 H 5.985763 7.000190 8.945367 8.242355 6.075954 45 H 4.836373 5.447365 7.241153 6.598924 4.561334 46 H 5.816679 6.899128 8.475736 6.380765 4.040683 47 H 5.393030 7.007445 8.908436 7.556039 5.157842 48 H 6.714300 8.125844 9.936780 8.085768 5.700224 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475716 5.984673 4.538837 0.000000 45 H 4.538500 7.176813 6.087542 1.771949 0.000000 46 H 3.518052 6.435962 6.082677 4.762074 4.411338 47 H 4.911892 6.909363 6.005883 4.906856 4.853023 48 H 3.563923 5.172120 4.573725 4.424103 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729729 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4760620543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4336058132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2847 2398. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000546 0.000002013 0.000001193 2 9 0.000000367 0.000001822 0.000001226 3 9 -0.000001834 -0.000000458 -0.000000533 4 8 -0.000000691 0.000000013 -0.000000583 5 7 0.000002061 -0.000000506 0.000000149 6 7 0.000001392 -0.000001442 -0.000000704 7 7 0.000001961 -0.000001350 -0.000000101 8 7 -0.000000013 0.000000143 0.000000572 9 7 -0.000000288 -0.000002973 -0.000002143 10 6 0.000002079 -0.000001578 -0.000000631 11 6 0.000001977 -0.000000454 -0.000000158 12 6 0.000000612 0.000000704 0.000000714 13 6 0.000000528 -0.000000026 0.000000362 14 6 -0.000000433 0.000001035 0.000000907 15 6 -0.000001568 0.000001432 0.000000393 16 6 -0.000001148 0.000001339 0.000000523 17 6 0.000000245 0.000001089 0.000001005 18 6 -0.000000129 0.000000608 0.000000035 19 6 0.000000167 -0.000002672 -0.000001370 20 6 -0.000000004 -0.000000386 -0.000000171 21 6 0.000000594 -0.000000365 0.000000220 22 6 0.000000161 -0.000000903 -0.000000693 23 6 -0.000000048 -0.000001700 -0.000001367 24 6 -0.000000583 -0.000001643 -0.000001289 25 6 -0.000000490 -0.000001186 -0.000000749 26 6 -0.000000318 0.000000584 0.000000445 27 6 -0.000000948 -0.000000124 0.000000002 28 6 -0.000000688 -0.000000073 -0.000000604 29 6 -0.000000804 0.000000795 0.000000326 30 6 -0.000000410 0.000001352 0.000000976 31 6 -0.000000040 0.000001263 0.000000638 32 1 0.000002281 -0.000002389 -0.000001003 33 1 0.000001713 -0.000000148 0.000000301 34 1 -0.000000606 -0.000000330 -0.000000543 35 1 -0.000000353 0.000001782 0.000001053 36 1 0.000000378 0.000001497 0.000000988 37 1 0.000000863 0.000000176 0.000000350 38 1 0.000000810 -0.000001095 -0.000000420 39 1 -0.000000971 -0.000002282 -0.000001733 40 1 -0.000000900 -0.000000976 -0.000000851 41 1 -0.000001086 -0.000000613 -0.000000634 42 1 -0.000001025 0.000000815 0.000000257 43 1 -0.000000048 0.000001905 0.000001101 44 1 0.000001383 0.000000923 0.000000942 45 1 0.000001372 0.000000171 0.000000429 46 1 -0.000002115 0.000000862 0.000000082 47 1 -0.000002014 0.000001891 0.000000741 48 1 -0.000001931 0.000001459 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002973 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 0.000000619 RMS 0.000000108 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= -7.82D-11 DEPred=-1.43D-11 R= 5.47D+00 Trust test= 5.47D+00 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00004 0.00300 0.00354 0.00688 0.00820 Eigenvalues --- 0.00986 0.01116 0.01247 0.01611 0.01694 Eigenvalues --- 0.01788 0.01840 0.01913 0.02044 0.02108 Eigenvalues --- 0.02150 0.02164 0.02176 0.02197 0.02202 Eigenvalues --- 0.02208 0.02213 0.02232 0.02244 0.02258 Eigenvalues --- 0.02260 0.02287 0.02301 0.02450 0.02513 Eigenvalues --- 0.02595 0.03153 0.03343 0.04276 0.04343 Eigenvalues --- 0.05045 0.05128 0.05366 0.05549 0.05633 Eigenvalues --- 0.05928 0.06461 0.06544 0.07172 0.07723 Eigenvalues --- 0.08412 0.08552 0.09354 0.09464 0.12106 Eigenvalues --- 0.14169 0.15137 0.15353 0.15804 0.15903 Eigenvalues --- 0.15982 0.15998 0.16001 0.16008 0.16009 Eigenvalues --- 0.16022 0.16052 0.16249 0.17096 0.19031 Eigenvalues --- 0.19138 0.19403 0.20976 0.21890 0.22397 Eigenvalues --- 0.22525 0.22772 0.23292 0.23547 0.23859 Eigenvalues --- 0.24086 0.24137 0.24819 0.24902 0.24971 Eigenvalues --- 0.25114 0.25734 0.26046 0.26554 0.27325 Eigenvalues --- 0.28624 0.29232 0.30082 0.30754 0.31512 Eigenvalues --- 0.33150 0.33323 0.34373 0.34619 0.34638 Eigenvalues --- 0.34808 0.34902 0.35176 0.35257 0.35471 Eigenvalues --- 0.35514 0.35561 0.35587 0.35620 0.35742 Eigenvalues --- 0.35882 0.36020 0.36229 0.36861 0.37601 Eigenvalues --- 0.39277 0.39817 0.41011 0.41670 0.42529 Eigenvalues --- 0.42778 0.43439 0.45241 0.45861 0.46576 Eigenvalues --- 0.46771 0.47055 0.47457 0.47690 0.47935 Eigenvalues --- 0.48237 0.48506 0.49929 0.50802 0.52779 Eigenvalues --- 0.52958 0.54517 0.54887 0.57594 0.60724 Eigenvalues --- 0.62817 0.67170 1.27377 Eigenvalue 1 is 3.56D-05 Eigenvector: D6 D5 D7 D17 D19 1 0.31134 0.27539 0.26976 0.25753 0.25184 D18 D38 D14 D32 D66 1 0.23156 -0.18141 0.15788 -0.15743 0.15287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-7.08874240D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.16242 0.23647 0.11304 0.11597 0.37210 Iteration 1 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26447 0.00000 0.00001 -0.00001 0.00000 1.26448 D6 -0.84896 0.00000 0.00001 -0.00001 0.00000 -0.84896 D7 -2.95000 0.00000 0.00001 -0.00001 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00001 0.00000 0.00001 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14014 0.00000 0.00000 0.00000 -0.00001 -3.14014 D12 -3.08131 0.00000 -0.00001 0.00000 -0.00001 -3.08132 D13 0.06782 0.00000 -0.00001 0.00000 -0.00001 0.06781 D14 -1.58257 0.00000 0.00000 -0.00001 -0.00001 -1.58258 D15 2.55899 0.00000 0.00000 -0.00001 -0.00001 2.55898 D16 0.51530 0.00000 0.00000 -0.00001 -0.00001 0.51528 D17 1.48602 0.00000 0.00000 -0.00001 0.00000 1.48602 D18 -0.65560 0.00000 0.00000 -0.00001 0.00000 -0.65560 D19 -2.69930 0.00000 0.00000 -0.00001 -0.00001 -2.69930 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95273 0.00000 0.00001 0.00000 0.00001 0.95274 D31 3.07486 0.00000 0.00001 0.00000 0.00001 3.07487 D32 -1.09201 0.00000 0.00001 0.00000 0.00001 -1.09200 D33 3.07682 0.00000 0.00001 0.00000 0.00001 3.07683 D34 -1.08424 0.00000 0.00001 0.00000 0.00001 -1.08423 D35 1.03207 0.00000 0.00001 0.00001 0.00001 1.03208 D36 -1.11122 0.00000 0.00001 0.00000 0.00001 -1.11121 D37 1.01091 0.00000 0.00001 0.00000 0.00001 1.01092 D38 3.12722 0.00000 0.00001 0.00001 0.00001 3.12724 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13059 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36967 0.00000 -0.00001 0.00000 0.00000 2.36967 D64 -0.78751 0.00000 -0.00001 0.00000 0.00000 -0.78751 D65 -1.76457 0.00000 -0.00001 0.00000 -0.00001 -1.76458 D66 1.36143 0.00000 -0.00001 0.00000 0.00000 1.36143 D67 0.30965 0.00000 -0.00001 0.00000 -0.00001 0.30964 D68 -2.84754 0.00000 -0.00001 0.00000 0.00000 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 0.00000 0.00000 2.83195 D74 -0.30742 0.00000 0.00000 -0.00001 -0.00001 -0.30742 D75 -0.32083 0.00000 0.00000 0.00000 -0.00001 -0.32083 D76 2.82298 0.00000 0.00000 -0.00001 -0.00001 2.82298 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02754 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.467083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927725 6.677286 2 9 0 -2.006958 10.812353 2.835638 3 9 0 2.412126 9.469354 -0.000032 4 8 0 1.072987 8.393433 4.471296 5 7 0 1.117224 11.169773 5.084393 6 7 0 2.151840 10.906636 5.914575 7 7 0 2.699489 12.551050 4.462244 8 7 0 -0.511395 7.358181 6.486241 9 7 0 3.789797 4.281795 11.978543 10 6 0 3.071499 11.759485 5.502968 11 6 0 1.463895 12.145456 4.227267 12 6 0 -0.104884 10.396161 5.145340 13 6 0 -0.064474 9.169032 4.193473 14 6 0 -1.365200 8.319472 4.372193 15 6 0 -1.373784 7.104272 3.433561 16 6 0 -1.499396 7.859329 5.800389 17 6 0 -2.209263 7.235670 8.040564 18 6 0 -0.890952 7.007092 7.765343 19 6 0 2.997844 4.744161 11.268399 20 6 0 0.109676 6.428941 8.681397 21 6 0 -0.108385 6.398433 10.064227 22 6 0 0.832835 5.843572 10.916357 23 6 0 2.017502 5.316104 10.389600 24 6 0 2.251255 5.348835 9.010509 25 6 0 1.300572 5.902525 8.167325 26 6 0 0.062501 9.652373 2.751393 27 6 0 1.188032 9.325419 1.997193 28 6 0 1.313333 9.799618 0.701620 29 6 0 0.353035 10.600204 0.105825 30 6 0 -0.775511 10.932541 0.846860 31 6 0 -0.899203 10.457735 2.141300 32 1 0 4.042622 11.816839 5.973969 33 1 0 0.794321 12.524869 3.468882 34 1 0 0.904592 7.946453 5.320449 35 1 0 -2.219790 8.957075 4.135876 36 1 0 -2.757781 7.022058 8.945783 37 1 0 -1.011545 6.825575 10.485855 38 1 0 0.658258 5.825427 11.985913 39 1 0 3.169952 4.940310 8.605394 40 1 0 1.475375 5.924176 7.098168 41 1 0 1.961325 8.705385 2.430217 42 1 0 0.485551 10.953719 -0.909411 43 1 0 -1.558823 11.555816 0.432522 44 1 0 -0.946241 11.045159 4.900760 45 1 0 -0.210232 10.061468 6.177651 46 1 0 -0.494628 6.482329 3.614689 47 1 0 -2.270406 6.502939 3.599963 48 1 0 -1.365054 7.426685 2.389989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904225 0.000000 3 F 8.727972 5.419683 0.000000 4 O 4.649161 4.244127 4.789956 0.000000 5 N 5.471864 3.865897 5.515394 2.843573 0.000000 6 N 5.993662 5.175359 6.092299 3.092437 1.352358 7 N 7.660602 5.274425 5.430593 4.464457 2.190561 8 N 2.553183 5.243560 7.421305 2.764419 4.375593 9 N 9.348855 12.642914 13.126119 8.980277 10.105255 10 C 7.268998 5.813986 5.996873 4.048297 2.083784 11 C 6.607182 3.969963 5.092222 3.780216 1.344173 12 C 4.096421 3.020898 5.802513 2.419222 1.447666 13 C 4.035572 2.884001 4.879470 1.404478 2.488597 14 C 2.848916 2.997885 5.891246 2.441321 3.846281 15 C 3.717708 3.808974 5.631722 2.953898 5.045657 16 C 1.733256 4.215177 7.178932 2.944301 4.279999 17 C 1.718009 6.318611 9.539275 4.985304 5.939834 18 C 2.539609 6.326727 8.790570 4.077958 5.343050 19 C 8.191606 11.531802 12.233072 7.951281 9.114118 20 C 3.986075 7.607059 9.482226 4.744697 6.035651 21 C 4.704310 8.679849 10.820021 6.054465 7.004752 22 C 6.078623 9.902082 11.610685 6.935292 7.903233 23 C 6.760619 10.171892 11.195967 6.737090 7.951174 24 C 6.292516 9.279625 9.909309 5.591274 7.112224 25 C 4.975495 7.966998 8.981289 4.462852 6.105898 26 C 5.265218 2.373881 3.622785 2.358830 2.976211 27 C 6.429386 3.622420 2.346920 2.646322 3.596868 28 C 7.599750 4.074800 1.344892 4.030581 4.596138 29 C 7.843565 3.614754 2.351570 4.944240 5.068977 30 C 6.923843 2.342252 3.608209 4.795890 4.647087 31 C 5.599971 1.354613 4.065354 3.685073 3.637963 32 H 8.069599 6.888797 6.622529 4.774565 3.125379 33 H 6.765399 3.343781 4.897635 4.260429 2.133173 34 H 4.126960 4.781715 5.735800 0.974273 3.238939 35 H 2.848863 2.275516 6.230795 3.357466 4.114775 36 H 2.453894 7.229381 10.618136 6.047849 6.865095 37 H 4.432346 8.683954 11.343055 6.555788 7.251172 38 H 6.777324 10.756409 12.649788 7.952114 8.740919 39 H 7.114983 9.724781 9.753968 5.780319 7.444283 40 H 4.914959 7.361392 7.989383 3.627617 5.630262 41 H 6.571658 4.511203 2.587079 2.247769 3.718920 42 H 8.877737 4.500886 2.596536 5.987667 6.030868 43 H 7.363198 2.555098 4.506536 5.765309 5.380535 44 H 4.130768 2.333249 6.146508 3.360562 2.075365 45 H 3.541995 3.867959 6.737294 2.709362 2.045897 46 H 4.208328 4.652222 5.517041 2.616010 5.170128 47 H 3.467265 4.384592 6.609515 3.938460 5.954739 48 H 4.613224 3.474679 4.914447 3.348206 5.237579 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473383 6.432125 0.000000 9 N 9.129245 11.227827 7.624289 0.000000 10 C 1.320055 1.359439 5.759812 9.917906 0.000000 11 C 2.203396 1.321520 5.650021 11.284027 2.088248 12 C 2.438259 3.602037 3.345533 9.962262 3.475048 13 C 3.300531 4.376046 2.955622 9.967337 4.273120 14 C 4.630544 5.868225 2.474321 10.036602 5.726836 15 C 5.748340 6.878745 3.182300 10.375242 6.761212 16 C 4.757168 6.436887 1.302954 8.885038 6.016042 17 C 6.083999 8.071771 2.305144 7.760269 7.402077 18 C 5.281134 7.384931 1.379649 6.862048 6.588217 19 C 8.207024 10.361481 6.482044 1.159860 9.080770 20 C 5.645838 7.873284 2.463317 5.387457 6.876736 21 C 6.530860 8.781861 3.726328 4.831209 7.723835 22 C 7.238246 9.493694 4.871029 3.508705 8.325528 23 C 7.162259 9.377799 5.079529 2.595296 8.155197 24 C 6.362691 8.529920 4.247544 3.509261 7.353372 25 C 5.553437 7.738701 2.868484 4.832017 6.673752 26 C 3.993023 4.275868 4.420607 11.308233 4.589680 27 C 4.333019 4.331937 5.187449 11.481927 4.665039 28 C 5.394765 4.861492 6.538508 12.796415 5.475872 29 C 6.088610 5.318837 7.208859 13.881464 6.153303 30 C 5.852503 5.269364 6.681948 13.747321 6.096120 31 C 4.873190 4.766480 5.351275 12.525985 5.363007 32 H 2.099299 2.151368 6.393835 9.638243 1.080838 33 H 3.231555 2.148748 6.124052 12.220289 3.147834 34 H 3.266695 5.016023 1.926176 8.129227 4.389535 35 H 5.106437 6.101022 3.316518 10.930727 6.141676 36 H 6.955756 8.969597 3.347921 7.718642 8.262971 37 H 6.896278 9.101468 4.065800 5.634875 8.114424 38 H 8.056713 10.295933 5.827848 3.491330 9.114019 39 H 6.623753 8.678156 4.887660 3.492275 7.492389 40 H 5.165598 7.236161 2.525486 5.645531 6.256446 41 H 4.125840 4.411708 4.937675 10.680917 4.472339 42 H 7.024636 6.025584 8.283566 14.883950 6.960962 43 H 6.651568 5.946627 7.440750 14.657070 6.869556 44 H 3.262685 3.968797 4.036911 10.875116 4.124943 45 H 2.522480 4.196084 2.737460 9.113462 3.756091 46 H 5.645153 6.910145 3.002200 9.651565 6.643134 47 H 6.656293 7.875471 3.486568 10.576396 7.732313 48 H 6.074645 6.861040 4.184819 11.331513 6.938790 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346065 1.553553 0.000000 14 C 4.760560 2.549273 1.563836 0.000000 15 C 5.839171 3.921329 2.560271 1.535517 0.000000 16 C 5.443040 2.968041 2.521210 1.506480 2.487521 17 C 7.220756 4.774876 4.810210 3.917144 4.683990 18 C 6.668289 4.355239 4.256208 3.668885 4.359691 19 C 10.330039 8.891787 8.888861 8.909358 9.277173 20 C 7.372362 5.318700 5.261168 4.931390 5.495135 21 C 8.340890 6.338556 6.491834 6.137526 6.787133 22 C 9.211726 7.410129 7.553874 7.333997 7.902579 23 C 9.215253 7.603537 7.587600 7.528087 7.942597 24 C 8.348257 6.779854 6.569653 6.589188 6.879303 25 C 7.384099 5.594682 5.322116 5.229819 5.568204 26 C 3.218318 2.512413 1.526217 2.538100 3.003512 27 C 3.605820 3.567765 2.533155 3.629263 3.682329 28 C 4.237430 4.702537 3.806446 4.778962 4.684975 29 C 4.539614 5.064388 4.351026 5.133806 5.126136 30 C 4.232405 4.383421 3.849072 4.427622 4.658819 31 C 3.575457 3.107892 2.562995 3.125093 3.625035 32 H 3.131899 4.461699 5.200893 6.636400 7.615734 33 H 1.080477 2.854904 3.538955 4.812990 5.838218 34 H 4.374870 2.655329 1.924543 2.488030 3.075810 35 H 4.872746 2.750057 2.166478 1.092111 2.154495 36 H 8.144700 5.732870 5.869229 4.953816 5.683907 37 H 8.578977 6.487851 6.781062 6.303464 7.067088 38 H 10.039343 8.262411 8.510238 8.263375 8.882981 39 H 8.601904 7.243123 6.914380 7.064441 7.216379 40 H 6.851754 5.129270 4.619252 4.608389 4.789539 41 H 3.912916 3.807865 2.725419 3.871172 3.833173 42 H 5.363101 6.108968 5.433881 6.185457 6.093995 43 H 4.887186 5.066497 4.698358 5.102197 5.371844 44 H 2.733679 1.090367 2.190347 2.807897 4.226825 45 H 3.309034 1.090314 2.180516 2.761917 4.198677 46 H 6.023459 4.220529 2.781797 2.169516 1.092033 47 H 6.795330 4.715385 3.510903 2.171527 1.092348 48 H 5.800461 4.242379 2.824861 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734894 6.613660 5.702192 0.000000 20 C 3.596573 2.537510 1.474677 4.227597 0.000000 21 C 4.716932 3.034776 2.503547 3.719584 1.400250 22 C 5.972915 4.411630 3.775461 2.453549 2.420880 23 C 6.316442 5.202716 4.266764 1.435436 2.792161 24 C 5.538487 4.939348 3.764800 2.453792 2.421013 25 C 4.155875 3.756632 2.486853 3.720107 1.399863 26 C 3.866640 6.243132 5.748590 10.258956 6.749644 27 C 4.882211 7.240925 6.555026 10.498505 7.364171 28 C 6.137883 8.534789 7.909062 11.834359 8.745691 29 C 6.585738 8.991415 8.551384 12.879880 9.539344 30 C 5.874188 8.214127 7.955369 12.694201 9.079975 31 C 4.527789 6.848305 6.598247 11.451456 7.747380 32 H 6.812194 8.021471 7.119189 8.896366 7.199144 33 H 5.697747 7.609035 7.193441 11.235096 8.049807 34 H 2.452977 4.195275 3.175514 7.072092 3.772361 35 H 2.120050 4.267310 4.329119 9.790058 5.699091 36 H 3.489708 1.079779 2.208780 6.611398 2.940068 37 H 4.822887 2.753571 2.729226 4.584742 2.161139 38 H 6.859514 5.077129 4.648612 2.675374 3.403673 39 H 6.179931 5.875684 4.633381 2.675760 3.403981 40 H 3.778666 4.023019 2.686510 4.593601 2.150938 41 H 4.904127 7.143519 6.283571 9.740592 6.905654 42 H 7.650926 10.059223 9.629226 13.898535 10.611244 43 H 6.517786 8.773200 8.654895 13.585952 9.854576 44 H 3.356311 5.095665 4.951250 9.788014 6.059509 45 H 2.579474 3.930866 3.509040 8.030020 4.423385 46 H 2.771817 4.805816 4.202425 8.590569 5.102898 47 H 2.697429 4.501063 4.416724 9.468510 5.611706 48 H 3.440357 5.716483 5.412510 10.249731 6.538512 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426713 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005928 9.042512 8.998193 7.904911 6.702724 27 C 8.678997 9.581279 9.337833 8.132051 7.056869 28 C 10.062195 10.964581 10.698351 9.472423 8.421654 29 C 10.818390 11.820463 11.681104 10.510637 9.378368 30 C 10.293836 11.396454 11.419684 10.343319 9.121425 31 C 8.937343 10.064397 10.147808 9.122076 7.867778 32 H 7.957399 8.391058 8.115323 7.366455 6.878137 33 H 9.046915 10.005303 10.067711 9.183014 8.135545 34 H 5.091751 5.978415 5.818385 4.709316 3.526917 35 H 6.793381 8.061472 8.385725 7.534698 6.162451 36 H 2.942639 4.261984 5.272401 5.281506 4.281306 37 H 1.084397 2.133401 3.385690 3.873405 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239166 9.026519 8.651137 7.392613 6.419270 42 H 11.896391 12.887319 12.719954 11.529841 10.419499 43 H 11.021439 12.176229 12.282814 11.252784 9.998151 44 H 6.996818 8.149173 8.469546 7.717650 6.493482 45 H 5.341692 6.429150 6.724715 6.024360 4.851612 46 H 6.461638 7.448793 7.319174 6.159509 4.928023 47 H 6.817035 7.974615 8.117506 7.145025 5.828652 48 H 7.844135 8.946279 8.938122 7.824732 6.542648 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559791 5.492777 6.270236 7.037639 7.091096 33 H 3.049850 3.543636 3.918432 3.899900 3.445995 34 H 3.196769 3.609143 4.993483 5.876981 5.634933 35 H 2.758457 4.040160 4.998695 5.055750 4.099516 36 H 7.296781 8.316118 9.604948 10.031209 9.209442 37 H 8.304593 9.118373 10.487194 11.129012 10.480129 38 H 10.013831 10.597411 11.981594 12.807347 12.337618 39 H 8.131981 8.174686 9.462006 10.593021 10.567326 40 H 5.898316 6.137668 7.480718 8.486327 8.320401 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752671 3.992910 4.928471 4.987736 4.059057 45 H 3.461357 4.469132 5.690056 6.121648 5.430990 46 H 3.332394 3.678423 4.770649 5.476089 5.248253 47 H 4.010170 4.743001 5.666716 5.989910 5.425464 48 H 2.668748 3.205890 3.956660 4.270885 3.875544 31 32 33 34 35 31 C 0.000000 32 H 6.399856 0.000000 33 H 2.983880 4.162718 0.000000 34 H 4.434772 5.025357 4.939874 0.000000 35 H 2.823874 7.125632 4.717934 3.490893 0.000000 36 H 7.845966 8.835558 8.537845 5.235507 5.212382 37 H 9.101472 8.415131 9.218514 5.622221 6.806274 38 H 10.990922 9.137528 10.837013 6.999131 8.928239 39 H 9.422554 7.414351 9.463240 4.995960 8.072193 40 H 7.124769 6.525187 7.563379 2.752396 5.623868 41 H 3.367021 5.154718 4.126643 3.169559 4.522648 42 H 3.386795 7.796066 4.661898 6.930397 6.063034 43 H 2.135603 7.883651 3.961797 6.556504 4.572216 44 H 2.821684 5.161010 2.696177 3.633690 2.562629 45 H 4.113860 4.605386 3.796696 2.539866 3.070318 46 H 4.258921 7.389846 6.180205 2.647846 3.061403 47 H 4.432641 8.586487 6.758208 3.889013 2.512479 48 H 3.076708 7.833347 5.640780 3.742867 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726905 2.457379 0.000000 39 H 6.291865 4.957346 4.303481 0.000000 40 H 4.747487 4.298105 4.956559 2.472107 0.000000 41 H 8.219255 8.790048 10.064963 7.332761 5.455369 42 H 11.095134 12.212082 13.878710 11.571457 9.507754 43 H 9.719468 11.124036 13.085627 11.529183 9.238645 44 H 5.985752 7.000174 8.945357 8.242363 6.075961 45 H 4.836380 5.447359 7.241148 6.598927 4.561339 46 H 5.816677 6.899126 8.475733 6.380761 4.040678 47 H 5.393034 7.007448 8.908437 7.556034 5.157837 48 H 6.714302 8.125844 9.936779 8.085765 5.700222 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475720 5.984687 4.538852 0.000000 45 H 4.538490 7.176815 6.087551 1.771950 0.000000 46 H 3.518047 6.435958 6.082677 4.762074 4.411337 47 H 4.911887 6.909356 6.005880 4.906858 4.853033 48 H 3.563916 5.172113 4.573723 4.424109 4.756268 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319101 0.0729728 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4756115065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4331552481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000008 0.000003 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2266 859. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.28D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000143 0.000001785 0.000001423 2 9 0.000000560 0.000001778 0.000001421 3 9 -0.000001327 -0.000000616 -0.000000797 4 8 -0.000000032 -0.000000214 -0.000000159 5 7 0.000001620 -0.000000474 -0.000000186 6 7 0.000001621 -0.000001005 -0.000000407 7 7 0.000002418 -0.000001506 -0.000000512 8 7 -0.000000041 0.000000275 0.000000214 9 7 0.000000240 -0.000003148 -0.000001753 10 6 0.000002394 -0.000001711 -0.000000382 11 6 0.000001190 -0.000000599 0.000000137 12 6 0.000001067 0.000000307 0.000000315 13 6 -0.000000157 0.000000322 0.000000156 14 6 -0.000000576 0.000001390 0.000000382 15 6 -0.000001785 0.000001278 0.000000431 16 6 -0.000000365 0.000001148 0.000000678 17 6 0.000000311 0.000001235 0.000000956 18 6 -0.000000181 0.000000540 0.000000318 19 6 -0.000000499 -0.000002365 -0.000001930 20 6 -0.000000188 -0.000000350 -0.000000337 21 6 0.000000335 -0.000000190 -0.000000146 22 6 0.000000465 -0.000001211 -0.000000298 23 6 -0.000000015 -0.000001796 -0.000001027 24 6 -0.000000358 -0.000001754 -0.000001322 25 6 -0.000000740 -0.000000946 -0.000000801 26 6 -0.000000509 0.000000790 0.000000152 27 6 -0.000000782 0.000000039 -0.000000408 28 6 -0.000001449 0.000000161 -0.000000137 29 6 -0.000000787 0.000000737 0.000000394 30 6 -0.000000269 0.000001379 0.000000644 31 6 -0.000000186 0.000001118 0.000000694 32 1 0.000002325 -0.000002467 -0.000000964 33 1 0.000001732 0.000000027 0.000000465 34 1 -0.000000576 -0.000000666 0.000000015 35 1 -0.000000193 0.000001825 0.000001037 36 1 0.000000395 0.000001471 0.000001045 37 1 0.000000938 0.000000066 0.000000262 38 1 0.000000851 -0.000001115 -0.000000570 39 1 -0.000001025 -0.000002171 -0.000001653 40 1 -0.000000958 -0.000000923 -0.000000844 41 1 -0.000001142 -0.000000597 -0.000000703 42 1 -0.000001000 0.000000820 0.000000284 43 1 -0.000000045 0.000001912 0.000001196 44 1 0.000001393 0.000000857 0.000000874 45 1 0.000001092 0.000000228 0.000000360 46 1 -0.000001969 0.000000754 0.000000069 47 1 -0.000001985 0.000002006 0.000000798 48 1 -0.000001950 0.000001572 0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003148 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 0.000000693 RMS 0.000000133 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= -3.37D-11 DEPred=-1.47D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00294 0.00417 0.00566 0.00831 Eigenvalues --- 0.01047 0.01144 0.01451 0.01565 0.01711 Eigenvalues --- 0.01843 0.01945 0.01990 0.02098 0.02109 Eigenvalues --- 0.02156 0.02174 0.02188 0.02207 0.02212 Eigenvalues --- 0.02220 0.02242 0.02249 0.02255 0.02262 Eigenvalues --- 0.02273 0.02307 0.02380 0.02393 0.02518 Eigenvalues --- 0.02922 0.03356 0.03859 0.04254 0.04344 Eigenvalues --- 0.04868 0.05208 0.05474 0.05600 0.05604 Eigenvalues --- 0.05760 0.06092 0.06677 0.07388 0.07484 Eigenvalues --- 0.08163 0.08439 0.09078 0.09417 0.12017 Eigenvalues --- 0.14473 0.15278 0.15505 0.15808 0.15934 Eigenvalues --- 0.15957 0.15998 0.15999 0.16007 0.16012 Eigenvalues --- 0.16019 0.16036 0.16185 0.16695 0.18344 Eigenvalues --- 0.19458 0.19610 0.21673 0.22031 0.22355 Eigenvalues --- 0.22807 0.23048 0.23524 0.23740 0.24011 Eigenvalues --- 0.24197 0.24618 0.24695 0.24874 0.25039 Eigenvalues --- 0.25147 0.25697 0.26190 0.26558 0.27190 Eigenvalues --- 0.28235 0.29152 0.29796 0.30642 0.30904 Eigenvalues --- 0.33031 0.34038 0.34209 0.34555 0.34622 Eigenvalues --- 0.34701 0.34812 0.35133 0.35346 0.35421 Eigenvalues --- 0.35498 0.35546 0.35561 0.35585 0.35683 Eigenvalues --- 0.35898 0.35967 0.36218 0.36726 0.37721 Eigenvalues --- 0.39251 0.40113 0.41006 0.42107 0.42603 Eigenvalues --- 0.42678 0.43492 0.45398 0.45913 0.46305 Eigenvalues --- 0.46670 0.47092 0.47328 0.47792 0.47960 Eigenvalues --- 0.48223 0.48862 0.50045 0.50431 0.51656 Eigenvalues --- 0.52667 0.53866 0.54047 0.56427 0.60043 Eigenvalues --- 0.63060 0.65781 1.27503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-9.38344103D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.05991 0.08276 0.33798 0.21479 0.30455 Iteration 1 RMS(Cart)= 0.00001337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00001 0.00001 1.26449 D6 -0.84896 0.00000 0.00001 0.00000 0.00001 -0.84895 D7 -2.94999 0.00000 0.00000 0.00001 0.00001 -2.94998 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08668 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08133 D13 0.06781 0.00000 0.00000 -0.00001 0.00000 0.06780 D14 -1.58258 0.00000 0.00001 0.00000 0.00001 -1.58257 D15 2.55898 0.00000 0.00001 0.00000 0.00001 2.55899 D16 0.51528 0.00000 0.00001 0.00000 0.00001 0.51529 D17 1.48602 0.00000 0.00001 0.00000 0.00001 1.48603 D18 -0.65560 0.00000 0.00001 0.00000 0.00001 -0.65559 D19 -2.69930 0.00000 0.00001 0.00000 0.00001 -2.69929 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95274 0.00000 0.00000 0.00000 0.00000 0.95274 D31 3.07487 0.00000 0.00000 0.00000 0.00000 3.07487 D32 -1.09200 0.00000 0.00000 0.00000 0.00000 -1.09201 D33 3.07683 0.00000 0.00000 0.00000 0.00000 3.07682 D34 -1.08423 0.00000 0.00000 0.00000 0.00000 -1.08423 D35 1.03208 0.00000 0.00000 0.00000 0.00000 1.03208 D36 -1.11121 0.00000 0.00000 0.00000 -0.00001 -1.11121 D37 1.01092 0.00000 0.00000 0.00000 0.00000 1.01092 D38 3.12724 0.00000 -0.00001 0.00000 0.00000 3.12723 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08947 D41 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13059 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 -0.00001 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36967 0.00000 0.00000 0.00001 0.00001 2.36968 D64 -0.78751 0.00000 0.00000 0.00001 0.00001 -0.78750 D65 -1.76458 0.00000 0.00000 0.00001 0.00001 -1.76457 D66 1.36143 0.00000 0.00000 0.00001 0.00001 1.36144 D67 0.30964 0.00000 0.00000 0.00001 0.00001 0.30965 D68 -2.84754 0.00000 0.00000 0.00001 0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83195 0.00000 0.00000 0.00000 0.00000 2.83196 D74 -0.30742 0.00000 0.00000 0.00000 0.00000 -0.30742 D75 -0.32083 0.00000 0.00000 0.00000 0.00000 -0.32083 D76 2.82298 0.00000 0.00001 0.00000 0.00000 2.82298 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10873 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.838212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927710 6.677280 2 9 0 -2.006956 10.812355 2.835644 3 9 0 2.412123 9.469362 -0.000036 4 8 0 1.072985 8.393422 4.471291 5 7 0 1.117234 11.169758 5.084396 6 7 0 2.151852 10.906610 5.914572 7 7 0 2.699500 12.551037 4.462255 8 7 0 -0.511399 7.358179 6.486239 9 7 0 3.789808 4.281832 11.978547 10 6 0 3.071512 11.759461 5.502971 11 6 0 1.463903 12.145447 4.227278 12 6 0 -0.104879 10.396152 5.145342 13 6 0 -0.064475 9.169026 4.193472 14 6 0 -1.365204 8.319470 4.372190 15 6 0 -1.373792 7.104273 3.433556 16 6 0 -1.499402 7.859324 5.800385 17 6 0 -2.209270 7.235658 8.040559 18 6 0 -0.890957 7.007087 7.765340 19 6 0 2.997851 4.744189 11.268401 20 6 0 0.109673 6.428943 8.681396 21 6 0 -0.108392 6.398431 10.064225 22 6 0 0.832831 5.843577 10.916357 23 6 0 2.017505 5.316122 10.389601 24 6 0 2.251261 5.348857 9.010510 25 6 0 1.300576 5.902539 8.167325 26 6 0 0.062501 9.652373 2.751393 27 6 0 1.188030 9.325420 1.997190 28 6 0 1.313330 9.799624 0.701619 29 6 0 0.353033 10.600214 0.105828 30 6 0 -0.775513 10.932549 0.846865 31 6 0 -0.899204 10.457738 2.141303 32 1 0 4.042637 11.816807 5.973968 33 1 0 0.794329 12.524870 3.468900 34 1 0 0.904584 7.946433 5.320438 35 1 0 -2.219791 8.957076 4.135875 36 1 0 -2.757787 7.022043 8.945778 37 1 0 -1.011557 6.825563 10.485851 38 1 0 0.658251 5.825429 11.985912 39 1 0 3.169964 4.940342 8.605397 40 1 0 1.475381 5.924193 7.098169 41 1 0 1.961323 8.705383 2.430211 42 1 0 0.485548 10.953734 -0.909406 43 1 0 -1.558825 11.555826 0.432532 44 1 0 -0.946233 11.045155 4.900764 45 1 0 -0.210232 10.061459 6.177653 46 1 0 -0.494637 6.482327 3.614681 47 1 0 -2.270416 6.502942 3.599957 48 1 0 -1.365062 7.426688 2.389984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904227 0.000000 3 F 8.727977 5.419683 0.000000 4 O 4.649167 4.244127 4.789958 0.000000 5 N 5.471875 3.865900 5.515390 2.843571 0.000000 6 N 5.993673 5.175362 6.092291 3.092431 1.352359 7 N 7.660613 5.274430 5.430593 4.464458 2.190561 8 N 2.553183 5.243554 7.421309 2.764420 4.375584 9 N 9.348854 12.642898 13.126116 8.980266 10.105220 10 C 7.269010 5.813991 5.996868 4.048295 2.083785 11 C 6.607191 3.969968 5.092223 3.780218 1.344173 12 C 4.096432 3.020898 5.802512 2.419222 1.447666 13 C 4.035578 2.884000 4.879471 1.404479 2.488595 14 C 2.848918 2.997882 5.891248 2.441322 3.846281 15 C 3.717705 3.808972 5.631726 2.953899 5.045656 16 C 1.733257 4.215174 7.178937 2.944305 4.280000 17 C 1.718009 6.318610 9.539280 4.985308 5.939837 18 C 2.539609 6.326722 8.790574 4.077960 5.343044 19 C 8.191604 11.531787 12.233070 7.951271 9.114086 20 C 3.986074 7.607051 9.482229 4.744695 6.035636 21 C 4.704309 8.679842 10.820026 6.054466 7.004743 22 C 6.078622 9.902073 11.610689 6.935290 7.903217 23 C 6.760618 10.171880 11.195967 6.737084 7.951147 24 C 6.292515 9.279612 9.909307 5.591263 7.112192 25 C 4.975495 7.966987 8.981289 4.462843 6.105871 26 C 5.265223 2.373880 3.622785 2.358831 2.976210 27 C 6.429391 3.622419 2.346920 2.646324 3.596865 28 C 7.599755 4.074799 1.344893 4.030583 4.596135 29 C 7.843569 3.614754 2.351571 4.944242 5.068977 30 C 6.923846 2.342252 3.608210 4.795891 4.647088 31 C 5.599975 1.354613 4.065354 3.685074 3.637965 32 H 8.069610 6.888801 6.622522 4.774561 3.125379 33 H 6.765408 3.343788 4.897642 4.260434 2.133173 34 H 4.126961 4.781712 5.735802 0.974274 3.238944 35 H 2.848867 2.275513 6.230796 3.357467 4.114777 36 H 2.453894 7.229381 10.618141 6.047853 6.865100 37 H 4.432346 8.683950 11.343063 6.555794 7.251172 38 H 6.777323 10.756401 12.649792 7.952114 8.740906 39 H 7.114983 9.724767 9.753964 5.780304 7.444244 40 H 4.914960 7.361380 7.989382 3.627603 5.630231 41 H 6.571664 4.511202 2.587079 2.247771 3.718915 42 H 8.877741 4.500886 2.596537 5.987669 6.030868 43 H 7.363199 2.555097 4.506537 5.765310 5.380537 44 H 4.130781 2.333249 6.146504 3.360562 2.075365 45 H 3.542005 3.867956 6.737296 2.709365 2.045898 46 H 4.208325 4.652220 5.517046 2.616009 5.170125 47 H 3.467258 4.384589 6.609520 3.938460 5.954738 48 H 4.613221 3.474677 4.914452 3.348207 5.237578 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473374 6.432119 0.000000 9 N 9.129204 11.227785 7.624286 0.000000 10 C 1.320055 1.359439 5.759805 9.917861 0.000000 11 C 2.203395 1.321520 5.650014 11.283990 2.088249 12 C 2.438261 3.602037 3.345526 9.962238 3.475049 13 C 3.300528 4.376048 2.955620 9.967324 4.273120 14 C 4.630542 5.868227 2.474321 10.036599 5.726836 15 C 5.748337 6.878747 3.182305 10.375250 6.761212 16 C 4.757168 6.436889 1.302954 8.885036 6.016044 17 C 6.084003 8.071774 2.305144 7.760268 7.402082 18 C 5.281128 7.384926 1.379649 6.862047 6.588212 19 C 8.206987 10.361443 6.482042 1.159860 9.080730 20 C 5.645822 7.873270 2.463316 5.387456 6.876721 21 C 6.530851 8.781850 3.726328 4.831208 7.723826 22 C 7.238229 9.493676 4.871029 3.508704 8.325510 23 C 7.162227 9.377769 5.079527 2.595295 8.155165 24 C 6.362652 8.529885 4.247543 3.509260 7.353332 25 C 5.553404 7.738673 2.868483 4.832016 6.673719 26 C 3.993020 4.275871 4.420606 11.308223 4.589679 27 C 4.333012 4.331938 5.187451 11.481920 4.665035 28 C 5.394759 4.861494 6.538511 12.796409 5.475870 29 C 6.088607 5.318841 7.208860 13.881456 6.153303 30 C 5.852503 5.269370 6.681947 13.747310 6.096123 31 C 4.873191 4.766486 5.351273 12.525973 5.363010 32 H 2.099298 2.151369 6.393828 9.638191 1.080838 33 H 3.231555 2.148748 6.124047 12.220256 3.147834 34 H 3.266699 5.016032 1.926173 8.129220 4.389542 35 H 5.106439 6.101025 3.316517 10.930722 6.141678 36 H 6.955762 8.969601 3.347922 7.718642 8.262977 37 H 6.896281 9.101467 4.065801 5.634874 8.114425 38 H 8.056700 10.295917 5.827848 3.491331 9.114005 39 H 6.623704 8.678113 4.887659 3.492275 7.492338 40 H 5.165559 7.236129 2.525485 5.645529 6.256408 41 H 4.125831 4.411707 4.937680 10.680912 4.472334 42 H 7.024633 6.025587 8.283567 14.883942 6.960962 43 H 6.651569 5.946633 7.440747 14.657057 6.869559 44 H 3.262688 3.968795 4.036905 10.875092 4.124944 45 H 2.522485 4.196084 2.737453 9.113439 3.756095 46 H 5.645147 6.910147 3.002206 9.651575 6.643132 47 H 6.656290 7.875473 3.486573 10.576408 7.732312 48 H 6.074641 6.861044 4.184822 11.331520 6.938790 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346067 1.553553 0.000000 14 C 4.760562 2.549273 1.563836 0.000000 15 C 5.839173 3.921329 2.560272 1.535517 0.000000 16 C 5.443041 2.968043 2.521212 1.506481 2.487521 17 C 7.220758 4.774879 4.810212 3.917146 4.683991 18 C 6.668282 4.355235 4.256207 3.668886 4.359694 19 C 10.330006 8.891764 8.888850 8.909355 9.277180 20 C 7.372348 5.318689 5.261164 4.931390 5.495140 21 C 8.340879 6.338549 6.491832 6.137527 6.787137 22 C 9.211709 7.410118 7.553870 7.333997 7.902585 23 C 9.215226 7.603518 7.587591 7.528085 7.942604 24 C 8.348226 6.779831 6.569641 6.589186 6.879311 25 C 7.384074 5.594662 5.322106 5.229817 5.568212 26 C 3.218321 2.512413 1.526217 2.538100 3.003514 27 C 3.605822 3.567764 2.533156 3.629265 3.682332 28 C 4.237432 4.702535 3.806447 4.778964 4.684978 29 C 4.539618 5.064388 4.351028 5.133807 5.126138 30 C 4.232411 4.383421 3.849073 4.427622 4.658820 31 C 3.575462 3.107892 2.562995 3.125092 3.625035 32 H 3.131900 4.461700 5.200892 6.636400 7.615732 33 H 1.080477 2.854903 3.538959 4.812993 5.838225 34 H 4.374878 2.655334 1.924542 2.488025 3.075801 35 H 4.872748 2.750058 2.166479 1.092111 2.154494 36 H 8.144703 5.732875 5.869232 4.953818 5.683907 37 H 8.578975 6.487851 6.781064 6.303466 7.067091 38 H 10.039328 8.262401 8.510235 8.263375 8.882986 39 H 8.601867 7.243096 6.914366 7.064439 7.216388 40 H 6.851726 5.129247 4.619239 4.608388 4.789548 41 H 3.912917 3.807864 2.725420 3.871175 3.833177 42 H 5.363104 6.108967 5.433882 6.185458 6.093998 43 H 4.887191 5.066496 4.698358 5.102196 5.371844 44 H 2.733675 1.090367 2.190347 2.807897 4.226826 45 H 3.309032 1.090314 2.180517 2.761916 4.198677 46 H 6.023461 4.220529 2.781796 2.169516 1.092033 47 H 6.795332 4.715385 3.510903 2.171526 1.092347 48 H 5.800464 4.242379 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613659 5.702191 0.000000 20 C 3.596573 2.537510 1.474677 4.227596 0.000000 21 C 4.716932 3.034775 2.503547 3.719583 1.400250 22 C 5.972915 4.411630 3.775461 2.453549 2.420880 23 C 6.316440 5.202715 4.266763 1.435435 2.792161 24 C 5.538486 4.939348 3.764800 2.453791 2.421013 25 C 4.155874 3.756633 2.486853 3.720106 1.399864 26 C 3.866642 6.243135 5.748590 10.258947 6.749642 27 C 4.882215 7.240930 6.555029 10.498499 7.364172 28 C 6.137886 8.534793 7.909065 11.834354 8.745692 29 C 6.585740 8.991418 8.551385 12.879873 9.539344 30 C 5.874189 8.214128 7.955368 12.694191 9.079972 31 C 4.527789 6.848306 6.598246 11.451445 7.747376 32 H 6.812195 8.021475 7.119183 8.896320 7.199128 33 H 5.697749 7.609037 7.193435 11.235067 8.049794 34 H 2.452975 4.195276 3.175513 7.072086 3.772359 35 H 2.120051 4.267312 4.329119 9.790053 5.699089 36 H 3.489709 1.079779 2.208780 6.611397 2.940067 37 H 4.822888 2.753570 2.729226 4.584741 2.161139 38 H 6.859514 5.077128 4.648612 2.675375 3.403673 39 H 6.179929 5.875685 4.633381 2.675760 3.403981 40 H 3.778665 4.023020 2.686510 4.593600 2.150939 41 H 4.904132 7.143525 6.283575 9.740588 6.905657 42 H 7.650928 10.059226 9.629227 13.898529 10.611244 43 H 6.517784 8.773199 8.654892 13.585940 9.854571 44 H 3.356313 5.095670 4.951247 9.787991 6.059499 45 H 2.579475 3.930869 3.509035 8.029998 4.423374 46 H 2.771819 4.805817 4.202430 8.590578 5.102905 47 H 2.697428 4.501063 4.416728 9.468521 5.611713 48 H 3.440357 5.716483 5.412513 10.249737 6.538517 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426715 1.399145 0.000000 25 C 2.414400 2.789164 2.407568 1.386120 0.000000 26 C 8.005927 9.042509 8.998186 7.904902 6.702717 27 C 8.678999 9.581280 9.337830 8.132046 7.056865 28 C 10.062197 10.964582 10.698349 9.472419 8.421651 29 C 10.818390 11.820462 11.681100 10.510632 9.378365 30 C 10.293834 11.396450 11.419677 10.343311 9.121419 31 C 8.937340 10.064392 10.147799 9.122067 7.867770 32 H 7.957389 8.391038 8.115287 7.366410 6.878101 33 H 9.046905 10.005287 10.067687 9.182988 8.135524 34 H 5.091753 5.978415 5.818380 4.709307 3.526908 35 H 6.793380 8.061471 8.385721 7.534695 6.162448 36 H 2.942637 4.261983 5.272401 5.281506 4.281307 37 H 1.084397 2.133400 3.385690 3.873406 3.401984 38 H 2.146847 1.083862 2.157585 3.408492 3.873000 39 H 3.873219 3.408601 2.157025 1.083981 2.147637 40 H 3.395693 3.872715 3.390748 2.142440 1.083568 41 H 8.239171 9.026522 8.651136 7.392610 6.419268 42 H 11.896392 12.887318 12.719950 11.529837 10.419496 43 H 11.021434 12.176222 12.282805 11.252775 9.998143 44 H 6.996811 8.149162 8.469528 7.717629 6.493464 45 H 5.341685 6.429138 6.724697 6.024338 4.851593 46 H 6.461645 7.448801 7.319183 6.159520 4.928034 47 H 6.817040 7.974623 8.117517 7.145038 5.828664 48 H 7.844139 8.946284 8.938128 7.824739 6.542655 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559789 5.492773 6.270233 7.037638 7.091098 33 H 3.049857 3.543644 3.918440 3.899909 3.446006 34 H 3.196769 3.609145 4.993484 5.876982 5.634933 35 H 2.758457 4.040161 4.998695 5.055750 4.099515 36 H 7.296785 8.316122 9.604953 10.031212 9.209444 37 H 8.304595 9.118379 10.487199 11.129015 10.480129 38 H 10.013829 10.597413 11.981595 12.807346 12.337614 39 H 8.131970 8.174678 9.461999 10.593013 10.567315 40 H 5.898307 6.137663 7.480714 8.486323 8.320394 41 H 2.146037 1.081635 2.145994 3.402901 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752668 3.992907 4.928467 4.987732 4.059054 45 H 3.461357 4.469133 5.690057 6.121648 5.430989 46 H 3.332395 3.678426 4.770653 5.476092 5.248254 47 H 4.010171 4.743005 5.666720 5.989913 5.425465 48 H 2.668749 3.205893 3.956664 4.270888 3.875545 31 32 33 34 35 31 C 0.000000 32 H 6.399858 0.000000 33 H 2.983890 4.162719 0.000000 34 H 4.434772 5.025363 4.939882 0.000000 35 H 2.823872 7.125634 4.717937 3.490889 0.000000 36 H 7.845967 8.835564 8.537847 5.235508 5.212385 37 H 9.101472 8.415134 9.218510 5.622227 6.806275 38 H 10.990917 9.137513 10.836998 6.999134 8.928237 39 H 9.422542 7.414294 9.463208 4.995947 8.072189 40 H 7.124760 6.525146 7.563357 2.752379 5.623866 41 H 3.367021 5.154711 4.126649 3.169562 4.522649 42 H 3.386795 7.796065 4.661907 6.930398 6.063033 43 H 2.135603 7.883654 3.961806 6.556503 4.572213 44 H 2.821683 5.161011 2.696172 3.633693 2.562632 45 H 4.113859 4.605391 3.796693 2.539875 3.070317 46 H 4.258921 7.389842 6.180211 2.647835 3.061402 47 H 4.432641 8.586485 6.758214 3.889003 2.512478 48 H 3.076707 7.833345 5.640788 3.742859 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726904 2.457378 0.000000 39 H 6.291866 4.957347 4.303483 0.000000 40 H 4.747489 4.298106 4.956560 2.472106 0.000000 41 H 8.219261 8.790056 10.064967 7.332754 5.455364 42 H 11.095138 12.212085 13.878709 11.571450 9.507750 43 H 9.719468 11.124034 13.085621 11.529172 9.238638 44 H 5.985758 7.000173 8.945347 8.242338 6.075941 45 H 4.836384 5.447359 7.241139 6.598902 4.561317 46 H 5.816678 6.899131 8.475740 6.380773 4.040690 47 H 5.393033 7.007450 8.908443 7.556049 5.157852 48 H 6.714302 8.125847 9.936783 8.085774 5.700230 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475717 5.984683 4.538849 0.000000 45 H 4.538492 7.176815 6.087549 1.771948 0.000000 46 H 3.518051 6.435962 6.082677 4.762074 4.411337 47 H 4.911890 6.909359 6.005879 4.906859 4.853032 48 H 3.563919 5.172116 4.573724 4.424109 4.756268 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729730 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4759106849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334544311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000013 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3653 3593. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3658 3563. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000327 0.000001962 0.000001181 2 9 0.000000352 0.000001855 0.000001382 3 9 -0.000001849 -0.000000463 -0.000000533 4 8 -0.000001004 -0.000000599 0.000000361 5 7 0.000001631 -0.000000393 0.000000070 6 7 0.000001418 -0.000001005 -0.000000014 7 7 0.000002003 -0.000001643 -0.000000606 8 7 -0.000000114 0.000000312 0.000000012 9 7 -0.000000252 -0.000003056 -0.000002140 10 6 0.000001994 -0.000001828 -0.000000653 11 6 0.000002063 -0.000000108 0.000000070 12 6 0.000001149 0.000000086 0.000000365 13 6 0.000000095 0.000000164 -0.000000152 14 6 -0.000000531 0.000001035 0.000000853 15 6 -0.000001406 0.000001348 0.000000465 16 6 -0.000000412 0.000001332 0.000000428 17 6 0.000000368 0.000001309 0.000000810 18 6 -0.000000162 0.000000327 0.000000593 19 6 0.000000213 -0.000002631 -0.000001255 20 6 0.000000160 -0.000000436 -0.000000336 21 6 0.000000638 -0.000000295 -0.000000278 22 6 0.000000629 -0.000001189 -0.000000801 23 6 -0.000000172 -0.000001717 -0.000001238 24 6 -0.000000593 -0.000001701 -0.000000911 25 6 -0.000001099 -0.000000932 -0.000000614 26 6 -0.000000786 0.000000602 0.000000192 27 6 -0.000000845 -0.000000031 -0.000000189 28 6 -0.000000798 0.000000030 -0.000000494 29 6 -0.000000756 0.000000678 0.000000372 30 6 -0.000000375 0.000001349 0.000000837 31 6 0.000000132 0.000001212 0.000000837 32 1 0.000002267 -0.000002383 -0.000000999 33 1 0.000001674 -0.000000055 0.000000369 34 1 -0.000000110 -0.000000105 -0.000000422 35 1 -0.000000279 0.000002014 0.000001006 36 1 0.000000389 0.000001505 0.000000958 37 1 0.000000837 0.000000206 0.000000246 38 1 0.000000949 -0.000001143 -0.000000511 39 1 -0.000001067 -0.000002244 -0.000001592 40 1 -0.000001011 -0.000000893 -0.000000908 41 1 -0.000001107 -0.000000548 -0.000000711 42 1 -0.000001008 0.000000788 0.000000264 43 1 -0.000000044 0.000001889 0.000001111 44 1 0.000001347 0.000001130 0.000000695 45 1 0.000001364 0.000000053 0.000000511 46 1 -0.000002162 0.000000817 0.000000003 47 1 -0.000002124 0.000001867 0.000000807 48 1 -0.000001930 0.000001527 0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003056 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 0.000000707 RMS 0.000000144 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -2.23D-11 DEPred=-1.84D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00004 0.00324 0.00463 0.00564 0.00780 Eigenvalues --- 0.00827 0.01088 0.01304 0.01645 0.01731 Eigenvalues --- 0.01871 0.01944 0.02004 0.02101 0.02118 Eigenvalues --- 0.02156 0.02172 0.02189 0.02199 0.02210 Eigenvalues --- 0.02217 0.02233 0.02241 0.02256 0.02269 Eigenvalues --- 0.02278 0.02299 0.02327 0.02365 0.02519 Eigenvalues --- 0.02617 0.03306 0.03843 0.04101 0.04433 Eigenvalues --- 0.04834 0.05267 0.05547 0.05561 0.05664 Eigenvalues --- 0.05902 0.06557 0.06943 0.07240 0.07870 Eigenvalues --- 0.08416 0.08875 0.09167 0.09638 0.12060 Eigenvalues --- 0.14465 0.14631 0.15693 0.15850 0.15966 Eigenvalues --- 0.15989 0.15993 0.16000 0.16009 0.16011 Eigenvalues --- 0.16037 0.16059 0.16199 0.17770 0.18089 Eigenvalues --- 0.19482 0.19830 0.21433 0.22064 0.22480 Eigenvalues --- 0.22796 0.23032 0.23311 0.23700 0.23852 Eigenvalues --- 0.24183 0.24598 0.24710 0.24933 0.25008 Eigenvalues --- 0.25146 0.25783 0.26330 0.26494 0.28360 Eigenvalues --- 0.28960 0.29134 0.29973 0.30736 0.31140 Eigenvalues --- 0.33006 0.34077 0.34326 0.34468 0.34646 Eigenvalues --- 0.34805 0.34877 0.35030 0.35168 0.35423 Eigenvalues --- 0.35496 0.35520 0.35566 0.35574 0.35636 Eigenvalues --- 0.35870 0.35954 0.36153 0.36440 0.37099 Eigenvalues --- 0.38191 0.40308 0.40735 0.42082 0.42584 Eigenvalues --- 0.42775 0.43760 0.45591 0.45903 0.46315 Eigenvalues --- 0.46805 0.47131 0.47361 0.47785 0.47857 Eigenvalues --- 0.48332 0.49001 0.50415 0.51691 0.52267 Eigenvalues --- 0.52577 0.53666 0.54048 0.56073 0.59925 Eigenvalues --- 0.63390 0.66435 1.27702 Eigenvalue 1 is 4.04D-05 Eigenvector: D13 D48 D50 D49 D19 1 0.25317 0.24520 0.23007 0.19709 -0.18515 D51 D60 D14 D32 D18 1 0.18197 -0.16891 0.16723 -0.16711 -0.16520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.46264413D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09933 0.08929 0.27414 0.38600 0.15124 Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26449 0.00000 -0.00001 0.00001 0.00000 1.26449 D6 -0.84895 0.00000 -0.00001 0.00001 0.00000 -0.84895 D7 -2.94998 0.00000 -0.00001 0.00001 0.00000 -2.94998 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 -0.00001 0.00000 -0.00001 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08133 0.00000 0.00001 0.00000 0.00001 -3.08132 D13 0.06780 0.00000 0.00001 0.00000 0.00001 0.06781 D14 -1.58257 0.00000 0.00000 0.00000 0.00000 -1.58257 D15 2.55899 0.00000 0.00000 -0.00001 0.00000 2.55899 D16 0.51529 0.00000 0.00000 -0.00001 0.00000 0.51529 D17 1.48603 0.00000 0.00000 0.00000 -0.00001 1.48603 D18 -0.65559 0.00000 0.00000 0.00000 -0.00001 -0.65560 D19 -2.69929 0.00000 0.00000 -0.00001 -0.00001 -2.69930 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95274 0.00000 0.00000 0.00000 0.00000 0.95274 D31 3.07487 0.00000 0.00000 0.00000 0.00000 3.07487 D32 -1.09201 0.00000 0.00000 0.00000 0.00000 -1.09201 D33 3.07682 0.00000 0.00000 0.00000 0.00000 3.07682 D34 -1.08423 0.00000 0.00000 0.00000 0.00000 -1.08423 D35 1.03208 0.00000 0.00000 0.00000 0.00000 1.03208 D36 -1.11121 0.00000 0.00000 0.00000 0.00000 -1.11121 D37 1.01092 0.00000 0.00000 0.00000 0.00000 1.01092 D38 3.12723 0.00000 0.00000 0.00000 0.00000 3.12723 D39 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08947 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00706 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36968 0.00000 -0.00001 0.00000 0.00000 2.36967 D64 -0.78750 0.00000 -0.00001 0.00000 -0.00001 -0.78751 D65 -1.76457 0.00000 -0.00001 0.00000 0.00000 -1.76457 D66 1.36144 0.00000 -0.00001 0.00000 0.00000 1.36143 D67 0.30965 0.00000 0.00000 0.00000 0.00000 0.30965 D68 -2.84753 0.00000 0.00000 0.00000 0.00000 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 0.00000 0.00000 2.83195 D74 -0.30742 0.00000 0.00000 0.00000 0.00000 -0.30742 D75 -0.32083 0.00000 0.00000 0.00000 0.00000 -0.32083 D76 2.82298 0.00000 0.00000 0.00000 0.00000 2.82298 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.292888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927718 6.677280 2 9 0 -2.006956 10.812352 2.835647 3 9 0 2.412119 9.469363 -0.000041 4 8 0 1.072989 8.393427 4.471294 5 7 0 1.117230 11.169764 5.084399 6 7 0 2.151844 10.906619 5.914581 7 7 0 2.699501 12.551036 4.462256 8 7 0 -0.511396 7.358178 6.486238 9 7 0 3.789805 4.281827 11.978549 10 6 0 3.071508 11.759465 5.502977 11 6 0 1.463903 12.145450 4.227279 12 6 0 -0.104880 10.396154 5.145340 13 6 0 -0.064471 9.169027 4.193470 14 6 0 -1.365199 8.319469 4.372189 15 6 0 -1.373787 7.104272 3.433556 16 6 0 -1.499397 7.859326 5.800385 17 6 0 -2.209266 7.235664 8.040560 18 6 0 -0.890955 7.007088 7.765340 19 6 0 2.997849 4.744184 11.268403 20 6 0 0.109674 6.428941 8.681396 21 6 0 -0.108390 6.398433 10.064226 22 6 0 0.832832 5.843578 10.916357 23 6 0 2.017504 5.316117 10.389602 24 6 0 2.251258 5.348847 9.010511 25 6 0 1.300573 5.902530 8.167325 26 6 0 0.062502 9.652372 2.751391 27 6 0 1.188031 9.325420 1.997187 28 6 0 1.313328 9.799624 0.701614 29 6 0 0.353028 10.600212 0.105826 30 6 0 -0.775516 10.932546 0.846864 31 6 0 -0.899205 10.457736 2.141303 32 1 0 4.042631 11.816813 5.973978 33 1 0 0.794330 12.524871 3.468898 34 1 0 0.904588 7.946439 5.320442 35 1 0 -2.219786 8.957076 4.135873 36 1 0 -2.757786 7.022053 8.945777 37 1 0 -1.011553 6.825571 10.485851 38 1 0 0.658253 5.825434 11.985913 39 1 0 3.169959 4.940328 8.605397 40 1 0 1.475377 5.924180 7.098169 41 1 0 1.961325 8.705384 2.430204 42 1 0 0.485540 10.953732 -0.909410 43 1 0 -1.558829 11.555823 0.432531 44 1 0 -0.946235 11.045156 4.900760 45 1 0 -0.210234 10.061457 6.177649 46 1 0 -0.494633 6.482325 3.614682 47 1 0 -2.270412 6.502941 3.599959 48 1 0 -1.365058 7.426685 2.389984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904217 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649163 4.244126 4.789964 0.000000 5 N 5.471865 3.865898 5.515400 2.843572 0.000000 6 N 5.993660 5.175359 6.092307 3.092433 1.352358 7 N 7.660603 5.274430 5.430598 4.464453 2.190561 8 N 2.553182 5.243552 7.421312 2.764419 4.375587 9 N 9.348854 12.642897 13.126126 8.980268 10.105228 10 C 7.268998 5.813989 5.996881 4.048292 2.083785 11 C 6.607183 3.969969 5.092228 3.780217 1.344173 12 C 4.096423 3.020893 5.802515 2.419221 1.447667 13 C 4.035574 2.883998 4.879472 1.404478 2.488598 14 C 2.848916 2.997879 5.891247 2.441322 3.846280 15 C 3.717706 3.808971 5.631726 2.953902 5.045659 16 C 1.733255 4.215169 7.178936 2.944303 4.279997 17 C 1.718008 6.318603 9.539281 4.985305 5.939832 18 C 2.539608 6.326719 8.790577 4.077959 5.343044 19 C 8.191605 11.531787 12.233080 7.951273 9.114094 20 C 3.986074 7.607049 9.482235 4.744696 6.035640 21 C 4.704308 8.679838 10.820030 6.054464 7.004742 22 C 6.078622 9.902070 11.610694 6.935289 7.903218 23 C 6.760617 10.171878 11.195975 6.737085 7.951154 24 C 6.292515 9.279613 9.909318 5.591267 7.112204 25 C 4.975494 7.966988 8.981298 4.462847 6.105883 26 C 5.265218 2.373880 3.622785 2.358834 2.976216 27 C 6.429388 3.622419 2.346920 2.646329 3.596873 28 C 7.599751 4.074800 1.344893 4.030588 4.596144 29 C 7.843563 3.614754 2.351570 4.944245 5.068983 30 C 6.923838 2.342252 3.608209 4.795893 4.647092 31 C 5.599968 1.354613 4.065354 3.685075 3.637967 32 H 8.069597 6.888800 6.622537 4.774558 3.125379 33 H 6.765401 3.343790 4.897643 4.260432 2.133172 34 H 4.126958 4.781710 5.735808 0.974274 3.238944 35 H 2.848865 2.275507 6.230793 3.357466 4.114774 36 H 2.453893 7.229371 10.618141 6.047851 6.865093 37 H 4.432345 8.683943 11.343064 6.555790 7.251166 38 H 6.777323 10.756396 12.649797 7.952112 8.740904 39 H 7.114982 9.724769 9.753976 5.780310 7.444259 40 H 4.914959 7.361383 7.989393 3.627611 5.630247 41 H 6.571664 4.511202 2.587078 2.247778 3.718926 42 H 8.877734 4.500886 2.596537 5.987673 6.030874 43 H 7.363192 2.555099 4.506536 5.765312 5.380540 44 H 4.130773 2.333242 6.146505 3.360562 2.075364 45 H 3.541993 3.867950 6.737297 2.709361 2.045898 46 H 4.208326 4.652220 5.517050 2.616015 5.170131 47 H 3.467259 4.384587 6.609520 3.938463 5.954738 48 H 4.613221 3.474678 4.914451 3.348211 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473374 6.432117 0.000000 9 N 9.129212 11.227789 7.624286 0.000000 10 C 1.320055 1.359439 5.759803 9.917866 0.000000 11 C 2.203396 1.321520 5.650016 11.283997 2.088249 12 C 2.438260 3.602037 3.345529 9.962245 3.475049 13 C 3.300531 4.376045 2.955622 9.967328 4.273119 14 C 4.630541 5.868224 2.474321 10.036600 5.726834 15 C 5.748339 6.878746 3.182303 10.375248 6.761212 16 C 4.757163 6.436884 1.302955 8.885037 6.016038 17 C 6.083994 8.071767 2.305144 7.760269 7.402073 18 C 5.281125 7.384924 1.379649 6.862047 6.588208 19 C 8.206994 10.361447 6.482042 1.159860 9.080734 20 C 5.645824 7.873271 2.463316 5.387456 6.876721 21 C 6.530846 8.781847 3.726328 4.831209 7.723820 22 C 7.238228 9.493675 4.871028 3.508705 8.325507 23 C 7.162233 9.377772 5.079527 2.595296 8.155168 24 C 6.362664 8.529893 4.247543 3.509261 7.353341 25 C 5.553416 7.738681 2.868483 4.832016 6.673729 26 C 3.993027 4.275872 4.420607 11.308227 4.589683 27 C 4.333025 4.331940 5.187454 11.481928 4.665044 28 C 5.394772 4.861499 6.538513 12.796417 5.475880 29 C 6.088617 5.318847 7.208861 13.881462 6.153312 30 C 5.852509 5.269375 6.681946 13.747314 6.096128 31 C 4.873194 4.766488 5.351272 12.525976 5.363013 32 H 2.099299 2.151369 6.393825 9.638195 1.080838 33 H 3.231555 2.148748 6.124049 12.220262 3.147835 34 H 3.266698 5.016025 1.926173 8.129222 4.389537 35 H 5.106435 6.101021 3.316518 10.930723 6.141674 36 H 6.955752 8.969593 3.347922 7.718645 8.262967 37 H 6.896271 9.101460 4.065800 5.634875 8.114415 38 H 8.056695 10.295913 5.827847 3.491331 9.113999 39 H 6.623721 8.678124 4.887658 3.492276 7.492352 40 H 5.165577 7.236141 2.525485 5.645530 6.256422 41 H 4.125846 4.411709 4.937684 10.680922 4.472343 42 H 7.024645 6.025595 8.283568 14.883950 6.960973 43 H 6.651574 5.946638 7.440747 14.657061 6.869565 44 H 3.262686 3.968797 4.036909 10.875100 4.124944 45 H 2.522482 4.196085 2.737452 9.113445 3.756094 46 H 5.645153 6.910147 3.002204 9.651573 6.643134 47 H 6.656290 7.875470 3.486571 10.576405 7.732311 48 H 6.074646 6.861044 4.184821 11.331519 6.938792 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346067 1.553554 0.000000 14 C 4.760561 2.549271 1.563835 0.000000 15 C 5.839175 3.921329 2.560272 1.535517 0.000000 16 C 5.443039 2.968039 2.521211 1.506480 2.487521 17 C 7.220753 4.774875 4.810211 3.917145 4.683991 18 C 6.668283 4.355236 4.256208 3.668886 4.359693 19 C 10.330012 8.891771 8.888854 8.909356 9.277178 20 C 7.372352 5.318694 5.261167 4.931390 5.495138 21 C 8.340879 6.338550 6.491832 6.137526 6.787136 22 C 9.211710 7.410121 7.553871 7.333997 7.902583 23 C 9.215231 7.603524 7.587594 7.528085 7.942602 24 C 8.348236 6.779841 6.569647 6.589187 6.879308 25 C 7.384084 5.594672 5.322112 5.229818 5.568209 26 C 3.218324 2.512413 1.526217 2.538099 3.003513 27 C 3.605827 3.567767 2.533157 3.629264 3.682332 28 C 4.237438 4.702537 3.806447 4.778963 4.684978 29 C 4.539623 5.064388 4.351027 5.133805 5.126137 30 C 4.232415 4.383419 3.849072 4.427619 4.658819 31 C 3.575465 3.107890 2.562994 3.125090 3.625034 32 H 3.131900 4.461700 5.200891 6.636397 7.615732 33 H 1.080477 2.854903 3.538959 4.812993 5.838226 34 H 4.374875 2.655333 1.924542 2.488025 3.075805 35 H 4.872746 2.750054 2.166477 1.092111 2.154495 36 H 8.144697 5.732870 5.869230 4.953816 5.683906 37 H 8.578970 6.487848 6.781062 6.303464 7.067089 38 H 10.039326 8.262402 8.510235 8.263374 8.882984 39 H 8.601880 7.243108 6.914372 7.064439 7.216385 40 H 6.851740 5.129260 4.619247 4.608389 4.789545 41 H 3.912922 3.807869 2.725421 3.871175 3.833177 42 H 5.363111 6.108967 5.433881 6.185456 6.093997 43 H 4.887196 5.066495 4.698358 5.102194 5.371844 44 H 2.733677 1.090367 2.190348 2.807897 4.226826 45 H 3.309034 1.090314 2.180515 2.761911 4.198673 46 H 6.023465 4.220531 2.781799 2.169517 1.092033 47 H 6.795332 4.715383 3.510903 2.171526 1.092348 48 H 5.800467 4.242379 2.824862 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613660 5.702191 0.000000 20 C 3.596573 2.537510 1.474676 4.227596 0.000000 21 C 4.716932 3.034775 2.503546 3.719584 1.400250 22 C 5.972914 4.411629 3.775461 2.453549 2.420880 23 C 6.316440 5.202715 4.266763 1.435436 2.792161 24 C 5.538486 4.939348 3.764800 2.453792 2.421013 25 C 4.155874 3.756632 2.486852 3.720107 1.399863 26 C 3.866640 6.243133 5.748591 10.258951 6.749644 27 C 4.882215 7.240930 6.555032 10.498506 7.364177 28 C 6.137886 8.534792 7.909067 11.834362 8.745696 29 C 6.585738 8.991415 8.551386 12.879879 9.539346 30 C 5.874185 8.214124 7.955367 12.694195 9.079973 31 C 4.527786 6.848301 6.598244 11.451448 7.747376 32 H 6.812189 8.021465 7.119179 8.896324 7.199127 33 H 5.697747 7.609033 7.193437 11.235073 8.049798 34 H 2.452974 4.195275 3.175513 7.072087 3.772360 35 H 2.120051 4.267311 4.329120 9.790054 5.699090 36 H 3.489708 1.079779 2.208781 6.611400 2.940069 37 H 4.822886 2.753569 2.729225 4.584742 2.161139 38 H 6.859514 5.077128 4.648611 2.675375 3.403673 39 H 6.179930 5.875685 4.633380 2.675761 3.403981 40 H 3.778666 4.023020 2.686510 4.593601 2.150939 41 H 4.904134 7.143528 6.283581 9.740598 6.905664 42 H 7.650926 10.059222 9.629227 13.898536 10.611247 43 H 6.517782 8.773194 8.654891 13.585944 9.854572 44 H 3.356312 5.095667 4.951250 9.787999 6.059505 45 H 2.579468 3.930862 3.509033 8.030004 4.423377 46 H 2.771819 4.805817 4.202429 8.590577 5.102903 47 H 2.697428 4.501062 4.416726 9.468518 5.611710 48 H 3.440357 5.716483 5.412512 10.249736 6.538516 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005927 9.042510 8.998189 7.904907 6.702722 27 C 8.679002 9.581283 9.337836 8.132054 7.056873 28 C 10.062200 10.964586 10.698355 9.472428 8.421660 29 C 10.818391 11.820464 11.681104 10.510639 9.378371 30 C 10.293833 11.396450 11.419680 10.343316 9.121423 31 C 8.937339 10.064391 10.147801 9.122070 7.867774 32 H 7.957382 8.391034 8.115289 7.366419 6.878110 33 H 9.046905 10.005288 10.067692 9.182997 8.135533 34 H 5.091751 5.978414 5.818381 4.709311 3.526913 35 H 6.793380 8.061471 8.385722 7.534696 6.162450 36 H 2.942640 4.261986 5.272403 5.281508 4.281308 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408492 3.873000 39 H 3.873218 3.408601 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390748 2.142440 1.083569 41 H 8.239176 9.026528 8.651144 7.392620 6.419279 42 H 11.896393 12.887321 12.719956 11.529844 10.419503 43 H 11.021433 12.176222 12.282807 11.252780 9.998147 44 H 6.996813 8.149166 8.469535 7.717639 6.493474 45 H 5.341684 6.429140 6.724702 6.024346 4.851600 46 H 6.461643 7.448799 7.319181 6.159517 4.928030 47 H 6.817038 7.974620 8.117514 7.145033 5.828659 48 H 7.844138 8.946283 8.938126 7.824738 6.542653 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559793 5.492781 6.270244 7.037648 7.091105 33 H 3.049859 3.543645 3.918442 3.899912 3.446009 34 H 3.196770 3.609149 4.993489 5.876985 5.634934 35 H 2.758453 4.040158 4.998691 5.055744 4.099509 36 H 7.296782 8.316122 9.604952 10.031208 9.209438 37 H 8.304593 9.118379 10.487199 11.129013 10.480125 38 H 10.013829 10.597416 11.981598 12.807347 12.337613 39 H 8.131976 8.174688 9.462009 10.593021 10.567322 40 H 5.898314 6.137672 7.480724 8.486331 8.320400 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752669 3.992909 4.928468 4.987730 4.059051 45 H 3.461356 4.469135 5.690058 6.121647 5.430986 46 H 3.332397 3.678429 4.770657 5.476094 5.248255 47 H 4.010170 4.743004 5.666719 5.989911 5.425462 48 H 2.668749 3.205893 3.956663 4.270887 3.875544 31 32 33 34 35 31 C 0.000000 32 H 6.399861 0.000000 33 H 2.983892 4.162719 0.000000 34 H 4.434772 5.025357 4.939880 0.000000 35 H 2.823867 7.125629 4.717935 3.490889 0.000000 36 H 7.845961 8.835553 8.537842 5.235507 5.212383 37 H 9.101468 8.415121 9.218507 5.622223 6.806274 38 H 10.990916 9.137505 10.836998 6.999132 8.928237 39 H 9.422547 7.414308 9.463220 4.995952 8.072191 40 H 7.124765 6.525160 7.563369 2.752389 5.623868 41 H 3.367021 5.154721 4.126650 3.169568 4.522648 42 H 3.386795 7.796078 4.661910 6.930401 6.063028 43 H 2.135604 7.883661 3.961810 6.556505 4.572209 44 H 2.821680 5.161011 2.696173 3.633694 2.562629 45 H 4.113856 4.605390 3.796694 2.539869 3.070311 46 H 4.258922 7.389845 6.180214 2.647842 3.061403 47 H 4.432639 8.586484 6.758214 3.889006 2.512477 48 H 3.076708 7.833347 5.640790 3.742862 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726906 2.457379 0.000000 39 H 6.291867 4.957347 4.303483 0.000000 40 H 4.747489 4.298106 4.956559 2.472106 0.000000 41 H 8.219264 8.790059 10.064972 7.332765 5.455376 42 H 11.095133 12.212083 13.878710 11.571459 9.507759 43 H 9.719462 11.124030 13.085620 11.529178 9.238644 44 H 5.985754 7.000172 8.945349 8.242349 6.075953 45 H 4.836376 5.447355 7.241139 6.598911 4.561327 46 H 5.816678 6.899129 8.475739 6.380769 4.040686 47 H 5.393031 7.007448 8.908441 7.556044 5.157846 48 H 6.714301 8.125845 9.936782 8.085772 5.700228 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475721 5.984681 4.538846 0.000000 45 H 4.538496 7.176814 6.087547 1.771950 0.000000 46 H 3.518055 6.435964 6.082679 4.762076 4.411335 47 H 4.911891 6.909357 6.005877 4.906857 4.853026 48 H 3.563918 5.172115 4.573724 4.424109 4.756265 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319101 0.0729729 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4758607854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334045461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000002 0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3077 1616. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3673 3572. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 2 cycles NFock= 2 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 0.000000068 0.000001904 0.000001255 2 9 0.000000307 0.000001943 0.000001197 3 9 -0.000001614 -0.000000560 -0.000000686 4 8 -0.000000586 -0.000000389 -0.000000536 5 7 0.000001214 -0.000000675 0.000000238 6 7 0.000001933 -0.000001357 -0.000000586 7 7 0.000001999 -0.000000993 -0.000000199 8 7 -0.000000486 0.000000527 -0.000000065 9 7 0.000000094 -0.000003153 -0.000001897 10 6 0.000001923 -0.000001840 -0.000000683 11 6 0.000002034 -0.000000723 -0.000000102 12 6 0.000001250 0.000000402 0.000000494 13 6 -0.000000084 0.000000588 0.000000424 14 6 -0.000000671 0.000001275 0.000000595 15 6 -0.000001857 0.000001338 0.000000567 16 6 -0.000000152 0.000000998 0.000000551 17 6 0.000000021 0.000001292 0.000000744 18 6 0.000000008 0.000000398 0.000000490 19 6 -0.000000470 -0.000002358 -0.000001808 20 6 -0.000000085 -0.000000257 -0.000000123 21 6 0.000000425 -0.000000442 -0.000000305 22 6 0.000000669 -0.000001198 -0.000000559 23 6 0.000000072 -0.000001841 -0.000000934 24 6 -0.000000716 -0.000001680 -0.000001138 25 6 -0.000000419 -0.000000908 -0.000000753 26 6 -0.000000189 0.000000600 0.000000197 27 6 -0.000000972 -0.000000036 -0.000000226 28 6 -0.000000961 -0.000000017 -0.000000146 29 6 -0.000000929 0.000000809 0.000000264 30 6 -0.000000273 0.000001372 0.000000711 31 6 -0.000000023 0.000001227 0.000000779 32 1 0.000002280 -0.000002424 -0.000001017 33 1 0.000001771 -0.000000008 0.000000333 34 1 -0.000000278 -0.000000297 -0.000000223 35 1 -0.000000192 0.000001698 0.000001129 36 1 0.000000532 0.000001400 0.000001059 37 1 0.000000930 0.000000114 0.000000272 38 1 0.000000922 -0.000001161 -0.000000565 39 1 -0.000001020 -0.000002179 -0.000001575 40 1 -0.000001044 -0.000000904 -0.000000832 41 1 -0.000001092 -0.000000627 -0.000000542 42 1 -0.000000936 0.000000802 0.000000290 43 1 -0.000000120 0.000001922 0.000001249 44 1 0.000001324 0.000000796 0.000000864 45 1 0.000001205 0.000000401 0.000000455 46 1 -0.000001941 0.000000774 0.000000024 47 1 -0.000001988 0.000001912 0.000000727 48 1 -0.000001881 0.000001538 0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003153 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000413 RMS 0.000000103 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= 1.17D-10 DEPred=-2.29D-11 R=-5.10D+00 Trust test=-5.10D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00237 0.00278 0.00460 0.00583 Eigenvalues --- 0.00893 0.01081 0.01331 0.01665 0.01816 Eigenvalues --- 0.01870 0.01932 0.01992 0.02101 0.02130 Eigenvalues --- 0.02157 0.02163 0.02194 0.02201 0.02207 Eigenvalues --- 0.02223 0.02237 0.02244 0.02262 0.02271 Eigenvalues --- 0.02275 0.02320 0.02375 0.02437 0.02587 Eigenvalues --- 0.02686 0.03161 0.03443 0.04020 0.04308 Eigenvalues --- 0.04958 0.05229 0.05487 0.05517 0.05674 Eigenvalues --- 0.06031 0.06481 0.06935 0.07152 0.07889 Eigenvalues --- 0.08319 0.08707 0.09262 0.10886 0.11707 Eigenvalues --- 0.14132 0.14921 0.15508 0.15883 0.15944 Eigenvalues --- 0.15987 0.15992 0.15999 0.16008 0.16011 Eigenvalues --- 0.16023 0.16052 0.16206 0.17766 0.19147 Eigenvalues --- 0.19479 0.19619 0.21138 0.21957 0.22312 Eigenvalues --- 0.22654 0.22862 0.23050 0.23579 0.23777 Eigenvalues --- 0.24269 0.24504 0.24757 0.24965 0.25055 Eigenvalues --- 0.25199 0.25735 0.26002 0.26693 0.28661 Eigenvalues --- 0.29220 0.29619 0.30494 0.30742 0.32412 Eigenvalues --- 0.32790 0.34022 0.34392 0.34598 0.34625 Eigenvalues --- 0.34777 0.34826 0.35170 0.35330 0.35465 Eigenvalues --- 0.35504 0.35566 0.35572 0.35625 0.35784 Eigenvalues --- 0.35934 0.36000 0.36281 0.36469 0.38507 Eigenvalues --- 0.38944 0.40390 0.41038 0.41751 0.42622 Eigenvalues --- 0.42735 0.43482 0.45241 0.45893 0.46380 Eigenvalues --- 0.46775 0.47119 0.47458 0.47816 0.48033 Eigenvalues --- 0.48100 0.48697 0.49899 0.51117 0.52540 Eigenvalues --- 0.52786 0.53936 0.54447 0.55391 0.59781 Eigenvalues --- 0.63153 0.67290 1.28156 Eigenvalue 1 is 1.46D-06 Eigenvector: D19 D18 D76 D75 D13 1 -0.29669 -0.29233 0.28700 0.22671 0.22280 D17 D9 D63 D12 D67 1 -0.20560 -0.20218 -0.20024 0.19004 -0.18897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-5.75973693D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.27406 0.19619 0.20031 0.27161 0.05783 Iteration 1 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26449 0.00000 0.00000 0.00000 -0.00001 1.26448 D6 -0.84895 0.00000 -0.00001 0.00000 -0.00001 -0.84895 D7 -2.94998 0.00000 -0.00001 0.00000 -0.00001 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58257 0.00000 0.00000 0.00000 0.00000 -1.58257 D15 2.55899 0.00000 0.00000 0.00000 0.00000 2.55899 D16 0.51529 0.00000 0.00000 0.00000 0.00000 0.51529 D17 1.48603 0.00000 0.00000 0.00000 0.00000 1.48603 D18 -0.65560 0.00000 0.00000 0.00000 0.00000 -0.65559 D19 -2.69930 0.00000 0.00000 0.00000 0.00001 -2.69929 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95274 0.00000 0.00000 0.00000 0.00000 0.95274 D31 3.07487 0.00000 0.00000 0.00000 0.00000 3.07487 D32 -1.09201 0.00000 0.00000 0.00000 0.00000 -1.09201 D33 3.07682 0.00000 0.00000 0.00000 0.00000 3.07682 D34 -1.08423 0.00000 0.00000 0.00000 0.00000 -1.08423 D35 1.03208 0.00000 0.00000 0.00000 0.00000 1.03208 D36 -1.11121 0.00000 0.00000 0.00000 0.00000 -1.11121 D37 1.01092 0.00000 0.00000 0.00000 0.00000 1.01092 D38 3.12723 0.00000 0.00000 0.00000 0.00000 3.12723 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36967 0.00000 0.00000 0.00000 0.00000 2.36967 D64 -0.78751 0.00000 0.00000 0.00000 0.00000 -0.78751 D65 -1.76457 0.00000 0.00000 0.00000 0.00000 -1.76457 D66 1.36143 0.00000 0.00000 0.00000 0.00000 1.36143 D67 0.30965 0.00000 0.00000 0.00000 0.00000 0.30965 D68 -2.84754 0.00000 0.00000 0.00000 0.00000 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83195 0.00000 0.00000 0.00000 0.00000 2.83195 D74 -0.30742 0.00000 0.00000 0.00000 0.00000 -0.30742 D75 -0.32083 0.00000 0.00000 0.00000 0.00000 -0.32083 D76 2.82298 0.00000 0.00000 0.00000 0.00000 2.82298 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.212343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927719 6.677282 2 9 0 -2.006954 10.812355 2.835643 3 9 0 2.412121 9.469356 -0.000039 4 8 0 1.072987 8.393427 4.471295 5 7 0 1.117228 11.169764 5.084397 6 7 0 2.151843 10.906621 5.914579 7 7 0 2.699496 12.551041 4.462256 8 7 0 -0.511396 7.358180 6.486240 9 7 0 3.789807 4.281820 11.978542 10 6 0 3.071505 11.759470 5.502977 11 6 0 1.463901 12.145451 4.227277 12 6 0 -0.104882 10.396156 5.145339 13 6 0 -0.064473 9.169028 4.193471 14 6 0 -1.365201 8.319470 4.372191 15 6 0 -1.373788 7.104271 3.433559 16 6 0 -1.499398 7.859328 5.800387 17 6 0 -2.209266 7.235666 8.040562 18 6 0 -0.890955 7.007090 7.765342 19 6 0 2.997850 4.744179 11.268399 20 6 0 0.109674 6.428942 8.681396 21 6 0 -0.108389 6.398431 10.064226 22 6 0 0.832833 5.843574 10.916356 23 6 0 2.017504 5.316114 10.389599 24 6 0 2.251258 5.348848 9.010508 25 6 0 1.300573 5.902533 8.167324 26 6 0 0.062502 9.652371 2.751391 27 6 0 1.188031 9.325417 1.997188 28 6 0 1.313330 9.799619 0.701616 29 6 0 0.353033 10.600209 0.105825 30 6 0 -0.775512 10.932546 0.846863 31 6 0 -0.899203 10.457736 2.141302 32 1 0 4.042627 11.816818 5.973979 33 1 0 0.794328 12.524871 3.468895 34 1 0 0.904589 7.946444 5.320447 35 1 0 -2.219788 8.957076 4.135874 36 1 0 -2.757785 7.022053 8.945780 37 1 0 -1.011552 6.825568 10.485852 38 1 0 0.658255 5.825427 11.985911 39 1 0 3.169959 4.940330 8.605394 40 1 0 1.475377 5.924186 7.098168 41 1 0 1.961324 8.705380 2.430208 42 1 0 0.485547 10.953727 -0.909410 43 1 0 -1.558823 11.555823 0.432528 44 1 0 -0.946236 11.045157 4.900756 45 1 0 -0.210237 10.061462 6.177649 46 1 0 -0.494633 6.482326 3.614685 47 1 0 -2.270412 6.502940 3.599962 48 1 0 -1.365060 7.426685 2.389987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904224 0.000000 3 F 8.727975 5.419683 0.000000 4 O 4.649163 4.244126 4.789962 0.000000 5 N 5.471866 3.865896 5.515399 2.843572 0.000000 6 N 5.993661 5.175357 6.092305 3.092433 1.352358 7 N 7.660604 5.274427 5.430603 4.464457 2.190561 8 N 2.553183 5.243555 7.421309 2.764418 4.375586 9 N 9.348854 12.642900 13.126117 8.980266 10.105231 10 C 7.268999 5.813987 5.996882 4.048294 2.083785 11 C 6.607185 3.969965 5.092230 3.780218 1.344173 12 C 4.096424 3.020893 5.802514 2.419222 1.447666 13 C 4.035575 2.883999 4.879472 1.404478 2.488597 14 C 2.848917 2.997882 5.891247 2.441322 3.846280 15 C 3.717706 3.808974 5.631725 2.953901 5.045658 16 C 1.733256 4.215173 7.178935 2.944302 4.279996 17 C 1.718009 6.318608 9.539280 4.985305 5.939833 18 C 2.539608 6.326722 8.790575 4.077958 5.343044 19 C 8.191605 11.531790 12.233072 7.951271 9.114097 20 C 3.986074 7.607052 9.482230 4.744694 6.035641 21 C 4.704309 8.679843 10.820026 6.054463 7.004745 22 C 6.078622 9.902075 11.610690 6.935288 7.903222 23 C 6.760618 10.171882 11.195969 6.737083 7.951157 24 C 6.292514 9.279614 9.909310 5.591264 7.112204 25 C 4.975493 7.966989 8.981291 4.462844 6.105881 26 C 5.265220 2.373880 3.622785 2.358833 2.976214 27 C 6.429389 3.622419 2.346920 2.646327 3.596872 28 C 7.599753 4.074800 1.344893 4.030587 4.596143 29 C 7.843566 3.614754 2.351570 4.944244 5.068981 30 C 6.923843 2.342252 3.608209 4.795893 4.647089 31 C 5.599972 1.354613 4.065354 3.685075 3.637965 32 H 8.069598 6.888797 6.622538 4.774561 3.125379 33 H 6.765403 3.343786 4.897646 4.260433 2.133173 34 H 4.126959 4.781712 5.735807 0.974274 3.238939 35 H 2.848866 2.275512 6.230794 3.357466 4.114774 36 H 2.453894 7.229378 10.618140 6.047850 6.865094 37 H 4.432346 8.683950 11.343062 6.555790 7.251170 38 H 6.777324 10.756402 12.649793 7.952112 8.740910 39 H 7.114981 9.724768 9.753966 5.780306 7.444258 40 H 4.914957 7.361381 7.989384 3.627606 5.630243 41 H 6.571663 4.511202 2.587079 2.247775 3.718925 42 H 8.877738 4.500886 2.596537 5.987672 6.030872 43 H 7.363197 2.555098 4.506536 5.765312 5.380537 44 H 4.130776 2.333240 6.146504 3.360562 2.075364 45 H 3.541994 3.867950 6.737298 2.709364 2.045898 46 H 4.208326 4.652222 5.517045 2.616012 5.170128 47 H 3.467259 4.384592 6.609520 3.938461 5.954738 48 H 4.613221 3.474680 4.914451 3.348210 5.237580 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473373 6.432118 0.000000 9 N 9.129215 11.227793 7.624286 0.000000 10 C 1.320055 1.359439 5.759803 9.917870 0.000000 11 C 2.203396 1.321520 5.650016 11.284000 2.088249 12 C 2.438260 3.602037 3.345529 9.962247 3.475049 13 C 3.300530 4.376047 2.955621 9.967327 4.273120 14 C 4.630540 5.868225 2.474321 10.036598 5.726834 15 C 5.748338 6.878747 3.182303 10.375244 6.761212 16 C 4.757163 6.436885 1.302955 8.885036 6.016038 17 C 6.083995 8.071768 2.305144 7.760269 7.402073 18 C 5.281125 7.384924 1.379649 6.862047 6.588209 19 C 8.206997 10.361452 6.482041 1.159860 9.080739 20 C 5.645825 7.873272 2.463316 5.387456 6.876722 21 C 6.530849 8.781850 3.726328 4.831209 7.723823 22 C 7.238232 9.493679 4.871028 3.508705 8.325511 23 C 7.162236 9.377776 5.079527 2.595296 8.155172 24 C 6.362665 8.529894 4.247541 3.509260 7.353343 25 C 5.553415 7.738681 2.868482 4.832016 6.673729 26 C 3.993025 4.275873 4.420607 11.308224 4.589683 27 C 4.333023 4.331944 5.187452 11.481922 4.665045 28 C 5.394770 4.861502 6.538511 12.796410 5.475880 29 C 6.088614 5.318847 7.208861 13.881457 6.153310 30 C 5.852506 5.269372 6.681947 13.747312 6.096125 31 C 4.873191 4.766486 5.351273 12.525975 5.363011 32 H 2.099299 2.151369 6.393825 9.638200 1.080838 33 H 3.231555 2.148748 6.124049 12.220265 3.147835 34 H 3.266692 5.016024 1.926173 8.129218 4.389533 35 H 5.106434 6.101022 3.316518 10.930723 6.141674 36 H 6.955753 8.969594 3.347922 7.718645 8.262967 37 H 6.896274 9.101463 4.065800 5.634876 8.114418 38 H 8.056700 10.295919 5.827847 3.491331 9.114005 39 H 6.623721 8.678125 4.887657 3.492274 7.492353 40 H 5.165573 7.236139 2.525483 5.645530 6.256420 41 H 4.125845 4.411715 4.937680 10.680914 4.472346 42 H 7.024641 6.025594 8.283567 14.883944 6.960970 43 H 6.651570 5.946634 7.440748 14.657060 6.869561 44 H 3.262686 3.968795 4.036910 10.875104 4.124943 45 H 2.522483 4.196084 2.737455 9.113450 3.756094 46 H 5.645151 6.910147 3.002204 9.651568 6.643134 47 H 6.656289 7.875472 3.486570 10.576400 7.732312 48 H 6.074645 6.861046 4.184820 11.331515 6.938793 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346068 1.553553 0.000000 14 C 4.760562 2.549271 1.563835 0.000000 15 C 5.839175 3.921328 2.560272 1.535517 0.000000 16 C 5.443039 2.968040 2.521211 1.506481 2.487521 17 C 7.220754 4.774877 4.810212 3.917145 4.683990 18 C 6.668283 4.355237 4.256208 3.668886 4.359692 19 C 10.330016 8.891774 8.888853 8.909355 9.277175 20 C 7.372353 5.318695 5.261166 4.931390 5.495137 21 C 8.340882 6.338554 6.491833 6.137526 6.787134 22 C 9.211714 7.410125 7.553872 7.333997 7.902581 23 C 9.215234 7.603527 7.587594 7.528084 7.942599 24 C 8.348236 6.779841 6.569644 6.589185 6.879305 25 C 7.384083 5.594671 5.322109 5.229816 5.568206 26 C 3.218324 2.512413 1.526217 2.538100 3.003513 27 C 3.605828 3.567766 2.533157 3.629264 3.682332 28 C 4.237439 4.702537 3.806447 4.778963 4.684978 29 C 4.539622 5.064387 4.351027 5.133806 5.126139 30 C 4.232412 4.383418 3.849073 4.427622 4.658821 31 C 3.575462 3.107889 2.562995 3.125092 3.625036 32 H 3.131900 4.461699 5.200892 6.636398 7.615733 33 H 1.080477 2.854903 3.538960 4.812993 5.838226 34 H 4.374872 2.655330 1.924543 2.488028 3.075810 35 H 4.872746 2.750054 2.166477 1.092111 2.154495 36 H 8.144699 5.732872 5.869231 4.953817 5.683906 37 H 8.578974 6.487853 6.781063 6.303465 7.067088 38 H 10.039332 8.262407 8.510237 8.263375 8.882982 39 H 8.601879 7.243107 6.914369 7.064437 7.216381 40 H 6.851736 5.129256 4.619242 4.608386 4.789541 41 H 3.912924 3.807868 2.725420 3.871174 3.833175 42 H 5.363109 6.108967 5.433882 6.185457 6.093998 43 H 4.887191 5.066493 4.698358 5.102196 5.371847 44 H 2.733676 1.090367 2.190347 2.807896 4.226825 45 H 3.309033 1.090314 2.180516 2.761912 4.198674 46 H 6.023463 4.220529 2.781797 2.169516 1.092033 47 H 6.795333 4.715383 3.510903 2.171526 1.092348 48 H 5.800467 4.242378 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613660 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716932 3.034776 2.503546 3.719584 1.400250 22 C 5.972914 4.411630 3.775461 2.453549 2.420880 23 C 6.316440 5.202715 4.266763 1.435436 2.792161 24 C 5.538485 4.939348 3.764799 2.453792 2.421012 25 C 4.155873 3.756632 2.486852 3.720107 1.399863 26 C 3.866641 6.243134 5.748591 10.258949 6.749643 27 C 4.882214 7.240929 6.555030 10.498501 7.364174 28 C 6.137885 8.534792 7.909066 11.834356 8.745693 29 C 6.585739 8.991417 8.551386 12.879875 9.539345 30 C 5.874188 8.214127 7.955368 12.694194 9.079973 31 C 4.527788 6.848305 6.598246 11.451448 7.747377 32 H 6.812189 8.021465 7.119179 8.896329 7.199128 33 H 5.697748 7.609035 7.193437 11.235076 8.049799 34 H 2.452975 4.195275 3.175512 7.072084 3.772358 35 H 2.120051 4.267312 4.329120 9.790054 5.699090 36 H 3.489709 1.079779 2.208780 6.611399 2.940068 37 H 4.822887 2.753570 2.729225 4.584742 2.161139 38 H 6.859514 5.077129 4.648611 2.675374 3.403673 39 H 6.179928 5.875684 4.633380 2.675760 3.403981 40 H 3.778663 4.023019 2.686509 4.593601 2.150938 41 H 4.904131 7.143525 6.283577 9.740591 6.905659 42 H 7.650927 10.059225 9.629227 13.898531 10.611245 43 H 6.517784 8.773198 8.654893 13.585943 9.854573 44 H 3.356312 5.095670 4.951251 9.788003 6.059507 45 H 2.579469 3.930864 3.509036 8.030009 4.423380 46 H 2.771819 4.805817 4.202428 8.590572 5.102901 47 H 2.697427 4.501061 4.416724 9.468513 5.611707 48 H 3.440356 5.716482 5.412511 10.249733 6.538514 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005928 9.042510 8.998188 7.904904 6.702719 27 C 8.679000 9.581281 9.337832 8.132048 7.056867 28 C 10.062198 10.964583 10.698351 9.472421 8.421654 29 C 10.818391 11.820463 11.681102 10.510634 9.378366 30 C 10.293835 11.396451 11.419679 10.343313 9.121421 31 C 8.937341 10.064393 10.147801 9.122069 7.867772 32 H 7.957385 8.391038 8.115293 7.366421 6.878110 33 H 9.046908 10.005293 10.067695 9.182997 8.135532 34 H 5.091749 5.978412 5.818378 4.709308 3.526909 35 H 6.793381 8.061472 8.385722 7.534695 6.162448 36 H 2.942639 4.261985 5.272403 5.281507 4.281307 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239172 9.026524 8.651138 7.392612 6.419271 42 H 11.896393 12.887320 12.719952 11.529839 10.419498 43 H 11.021436 12.176225 12.282807 11.252777 9.998145 44 H 6.996818 8.149171 8.469539 7.717640 6.493474 45 H 5.341689 6.429146 6.724707 6.024349 4.851603 46 H 6.461641 7.448797 7.319177 6.159513 4.928027 47 H 6.817035 7.974616 8.117509 7.145029 5.828655 48 H 7.844136 8.946281 8.938124 7.824734 6.542650 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559794 5.492783 6.270245 7.037647 7.091102 33 H 3.049859 3.543647 3.918443 3.899911 3.446005 34 H 3.196771 3.609148 4.993488 5.876985 5.634935 35 H 2.758455 4.040159 4.998693 5.055748 4.099513 36 H 7.296783 8.316122 9.604952 10.031211 9.209442 37 H 8.304595 9.118378 10.487199 11.129014 10.480129 38 H 10.013830 10.597414 11.981597 12.807347 12.337616 39 H 8.131972 8.174681 9.462001 10.593015 10.567317 40 H 5.898309 6.137665 7.480716 8.486324 8.320395 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752667 3.992908 4.928467 4.987729 4.059050 45 H 3.461357 4.469135 5.690058 6.121647 5.430986 46 H 3.332395 3.678426 4.770653 5.476092 5.248255 47 H 4.010171 4.743004 5.666720 5.989914 5.425467 48 H 2.668750 3.205893 3.956664 4.270889 3.875547 31 32 33 34 35 31 C 0.000000 32 H 6.399859 0.000000 33 H 2.983890 4.162719 0.000000 34 H 4.434773 5.025354 4.939878 0.000000 35 H 2.823871 7.125630 4.717936 3.490891 0.000000 36 H 7.845966 8.835553 8.537844 5.235506 5.212385 37 H 9.101472 8.415124 9.218511 5.622221 6.806275 38 H 10.990919 9.137510 10.837003 6.999130 8.928239 39 H 9.422544 7.414310 9.463219 4.995948 8.072189 40 H 7.124761 6.525158 7.563365 2.752384 5.623864 41 H 3.367021 5.154724 4.126653 3.169566 4.522648 42 H 3.386795 7.796075 4.661909 6.930401 6.063031 43 H 2.135603 7.883656 3.961805 6.556505 4.572213 44 H 2.821678 5.161010 2.696172 3.633692 2.562628 45 H 4.113856 4.605389 3.796694 2.539869 3.070311 46 H 4.258922 7.389845 6.180212 2.647846 3.061402 47 H 4.432642 8.586485 6.758215 3.889011 2.512478 48 H 3.076710 7.833349 5.640790 3.742867 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726906 2.457379 0.000000 39 H 6.291866 4.957346 4.303482 0.000000 40 H 4.747488 4.298105 4.956559 2.472107 0.000000 41 H 8.219261 8.790056 10.064968 7.332757 5.455367 42 H 11.095136 12.212084 13.878710 11.571452 9.507752 43 H 9.719467 11.124034 13.085623 11.529174 9.238639 44 H 5.985758 7.000178 8.945356 8.242349 6.075950 45 H 4.836379 5.447360 7.241145 6.598914 4.561327 46 H 5.816678 6.899128 8.475736 6.380765 4.040682 47 H 5.393030 7.007446 8.908437 7.556039 5.157842 48 H 6.714301 8.125844 9.936780 8.085768 5.700224 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475720 5.984680 4.538844 0.000000 45 H 4.538496 7.176814 6.087546 1.771950 0.000000 46 H 3.518050 6.435962 6.082679 4.762074 4.411336 47 H 4.911889 6.909360 6.005882 4.906856 4.853027 48 H 3.563918 5.172117 4.573726 4.424107 4.756265 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319100 0.0729729 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4758663007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334100577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000005 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 912. 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 9.99D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3634 726. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000338 0.000001945 0.000001228 2 9 0.000000429 0.000001784 0.000001244 3 9 -0.000001527 -0.000000503 -0.000000735 4 8 -0.000000399 -0.000000272 -0.000000340 5 7 0.000001481 -0.000000404 0.000000103 6 7 0.000001730 -0.000001090 -0.000000262 7 7 0.000002282 -0.000001454 -0.000000446 8 7 -0.000000256 0.000000395 -0.000000061 9 7 -0.000000119 -0.000003099 -0.000001805 10 6 0.000002029 -0.000001836 -0.000000736 11 6 0.000001831 -0.000000447 0.000000098 12 6 0.000000926 0.000000265 0.000000440 13 6 -0.000000077 0.000000478 0.000000249 14 6 -0.000000594 0.000001192 0.000000770 15 6 -0.000001695 0.000001375 0.000000505 16 6 -0.000000579 0.000001215 0.000000486 17 6 0.000000094 0.000001293 0.000000704 18 6 -0.000000168 0.000000315 0.000000629 19 6 -0.000000170 -0.000002380 -0.000001865 20 6 -0.000000007 -0.000000312 -0.000000200 21 6 0.000000484 -0.000000442 -0.000000059 22 6 0.000000576 -0.000001055 -0.000000614 23 6 -0.000000018 -0.000001773 -0.000001075 24 6 -0.000000600 -0.000001766 -0.000001086 25 6 -0.000000464 -0.000001040 -0.000000756 26 6 -0.000000357 0.000000543 0.000000315 27 6 -0.000000883 -0.000000050 -0.000000183 28 6 -0.000001064 0.000000020 -0.000000159 29 6 -0.000000857 0.000000773 0.000000259 30 6 -0.000000347 0.000001338 0.000000780 31 6 -0.000000112 0.000001271 0.000000819 32 1 0.000002287 -0.000002431 -0.000001031 33 1 0.000001722 -0.000000016 0.000000367 34 1 -0.000000428 -0.000000385 -0.000000403 35 1 -0.000000229 0.000001775 0.000001083 36 1 0.000000450 0.000001487 0.000001008 37 1 0.000000937 0.000000145 0.000000305 38 1 0.000000876 -0.000001090 -0.000000532 39 1 -0.000001037 -0.000002230 -0.000001640 40 1 -0.000001000 -0.000000991 -0.000000842 41 1 -0.000001072 -0.000000609 -0.000000623 42 1 -0.000001003 0.000000810 0.000000272 43 1 -0.000000090 0.000001897 0.000001180 44 1 0.000001383 0.000000903 0.000000896 45 1 0.000001271 0.000000255 0.000000428 46 1 -0.000002048 0.000000774 0.000000033 47 1 -0.000002018 0.000001914 0.000000732 48 1 -0.000001908 0.000001511 0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000568 RMS 0.000000094 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= -8.41D-11 DEPred=-9.21D-12 R= 9.13D+00 Trust test= 9.13D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00278 0.00304 0.00482 0.00725 Eigenvalues --- 0.00782 0.01306 0.01495 0.01614 0.01785 Eigenvalues --- 0.01846 0.02009 0.02027 0.02119 0.02142 Eigenvalues --- 0.02156 0.02173 0.02192 0.02210 0.02215 Eigenvalues --- 0.02221 0.02241 0.02251 0.02265 0.02270 Eigenvalues --- 0.02292 0.02340 0.02364 0.02517 0.02603 Eigenvalues --- 0.02759 0.03014 0.03683 0.04049 0.04433 Eigenvalues --- 0.04974 0.05043 0.05472 0.05543 0.05659 Eigenvalues --- 0.05896 0.06426 0.06791 0.07167 0.07663 Eigenvalues --- 0.08767 0.09175 0.09748 0.12101 0.13294 Eigenvalues --- 0.13577 0.15331 0.15573 0.15813 0.15893 Eigenvalues --- 0.15985 0.15986 0.15998 0.16009 0.16020 Eigenvalues --- 0.16034 0.16089 0.16210 0.17068 0.18576 Eigenvalues --- 0.19064 0.19614 0.20781 0.22058 0.22375 Eigenvalues --- 0.22520 0.22950 0.23230 0.23773 0.24075 Eigenvalues --- 0.24164 0.24523 0.24811 0.24953 0.25099 Eigenvalues --- 0.25505 0.25866 0.26694 0.28476 0.29171 Eigenvalues --- 0.29923 0.30075 0.30962 0.31223 0.32770 Eigenvalues --- 0.34137 0.34360 0.34411 0.34584 0.34658 Eigenvalues --- 0.34780 0.34983 0.35190 0.35416 0.35471 Eigenvalues --- 0.35508 0.35564 0.35588 0.35721 0.35804 Eigenvalues --- 0.35981 0.36050 0.36493 0.37396 0.38547 Eigenvalues --- 0.39423 0.40499 0.40838 0.42571 0.43262 Eigenvalues --- 0.43892 0.44563 0.45287 0.45864 0.46662 Eigenvalues --- 0.46784 0.47137 0.47569 0.47756 0.48241 Eigenvalues --- 0.48356 0.49436 0.51617 0.52623 0.52709 Eigenvalues --- 0.53796 0.53931 0.54571 0.56762 0.59926 Eigenvalues --- 0.64140 0.67563 1.27934 Eigenvalue 1 is 6.58D-08 Eigenvector: D65 D67 D63 D16 D66 1 -0.28858 -0.27192 -0.26842 0.26248 -0.23283 D19 D15 D68 D64 D75 1 0.22553 0.21903 -0.21618 -0.21267 0.20285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-3.92474631D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.35854 0.29344 0.55067 -0.31371 0.11105 Iteration 1 RMS(Cart)= 0.00013687 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 3.27538 0.00000 0.00000 -0.00002 -0.00002 3.27536 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 -0.00002 -0.00002 2.54146 R5 2.65408 0.00000 0.00000 -0.00002 -0.00002 2.65406 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 -0.00001 -0.00001 2.55558 R8 2.54012 0.00000 0.00000 0.00001 0.00001 2.54013 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49731 0.00000 0.00000 -0.00001 -0.00001 2.49731 R13 2.46223 0.00000 0.00000 0.00001 0.00001 2.46224 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00001 0.00001 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 -0.00001 -0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00001 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00001 0.00001 1.56334 A2 1.86062 0.00000 0.00000 0.00001 0.00001 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 -0.00002 -0.00002 2.11298 A5 2.25552 0.00000 0.00000 0.00002 0.00002 2.25554 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 -0.00002 -0.00002 1.95447 A16 1.90063 0.00000 0.00000 0.00003 0.00003 1.90066 A17 1.86029 0.00000 0.00000 -0.00003 -0.00003 1.86026 A18 1.93134 0.00000 0.00000 0.00004 0.00004 1.93138 A19 1.91787 0.00000 0.00000 -0.00003 -0.00003 1.91784 A20 1.89709 0.00000 0.00000 0.00002 0.00002 1.89711 A21 1.91353 0.00000 0.00000 -0.00003 -0.00004 1.91350 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86964 0.00000 0.00000 0.00003 0.00003 1.86967 A24 1.91500 0.00000 0.00000 0.00001 0.00001 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 -0.00002 -0.00002 1.92752 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00002 0.00002 1.92665 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 -0.00001 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 0.00000 0.00001 0.00001 2.14641 A41 2.15192 0.00000 0.00000 -0.00001 -0.00001 2.15191 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10973 0.00000 0.00000 -0.00001 -0.00001 2.10972 A44 2.24729 0.00000 0.00000 0.00002 0.00002 2.24731 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 -0.00001 -0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 -0.00001 -0.00001 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00001 0.00001 2.09286 A59 2.09848 0.00000 0.00000 -0.00001 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 -0.00001 -0.00001 2.13824 A75 2.06200 0.00000 0.00000 0.00001 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 -0.00001 -0.00001 2.11827 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00002 0.00002 3.14152 A85 3.14189 0.00000 0.00000 -0.00001 -0.00001 3.14188 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 -0.00002 -0.00002 3.12759 D3 0.00807 0.00000 0.00000 0.00001 0.00001 0.00808 D4 -3.11310 0.00000 0.00000 0.00001 0.00001 -3.11309 D5 1.26448 0.00000 0.00001 -0.00007 -0.00006 1.26442 D6 -0.84895 0.00000 0.00001 -0.00006 -0.00006 -0.84901 D7 -2.94999 0.00000 0.00001 -0.00007 -0.00006 -2.95005 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00507 D9 3.08667 0.00000 0.00000 0.00001 0.00001 3.08669 D10 -0.00608 0.00000 0.00000 -0.00002 -0.00002 -0.00610 D11 -3.14014 0.00000 0.00000 -0.00003 -0.00002 -3.14017 D12 -3.08132 0.00000 0.00000 -0.00004 -0.00004 -3.08136 D13 0.06781 0.00000 0.00000 -0.00004 -0.00004 0.06777 D14 -1.58257 0.00000 0.00000 -0.00006 -0.00006 -1.58264 D15 2.55899 0.00000 0.00000 -0.00012 -0.00011 2.55888 D16 0.51529 0.00000 0.00000 -0.00014 -0.00013 0.51515 D17 1.48603 0.00000 0.00000 -0.00004 -0.00004 1.48599 D18 -0.65559 0.00000 0.00000 -0.00010 -0.00009 -0.65569 D19 -2.69929 0.00000 0.00000 -0.00012 -0.00012 -2.69941 D20 -0.00262 0.00000 0.00000 0.00003 0.00003 -0.00259 D21 3.13199 0.00000 0.00000 0.00001 0.00001 3.13200 D22 -0.00085 0.00000 0.00000 -0.00004 -0.00004 -0.00089 D23 -3.13534 0.00000 0.00000 -0.00002 -0.00002 -3.13536 D24 0.00412 0.00000 0.00000 0.00003 0.00003 0.00415 D25 3.13783 0.00000 0.00000 0.00004 0.00004 3.13786 D26 -0.00853 0.00000 0.00000 -0.00001 -0.00001 -0.00854 D27 -3.13583 0.00000 0.00000 0.00001 0.00001 -3.13582 D28 0.01515 0.00000 0.00000 0.00002 0.00002 0.01517 D29 -3.13630 0.00000 0.00000 0.00002 0.00002 -3.13628 D30 0.95274 0.00000 0.00000 -0.00004 -0.00004 0.95269 D31 3.07487 0.00000 0.00000 -0.00004 -0.00004 3.07482 D32 -1.09201 0.00000 0.00000 -0.00006 -0.00006 -1.09207 D33 3.07682 0.00000 0.00000 0.00001 0.00001 3.07683 D34 -1.08423 0.00000 0.00000 0.00001 0.00001 -1.08423 D35 1.03208 0.00000 0.00000 -0.00001 -0.00001 1.03207 D36 -1.11121 0.00000 0.00000 0.00004 0.00003 -1.11118 D37 1.01092 0.00000 0.00000 0.00004 0.00003 1.01095 D38 3.12723 0.00000 0.00000 0.00002 0.00002 3.12725 D39 -1.04233 0.00000 0.00000 -0.00004 -0.00004 -1.04237 D40 1.08946 0.00000 0.00000 -0.00003 -0.00003 1.08943 D41 -3.13060 0.00000 0.00000 -0.00003 -0.00003 -3.13062 D42 3.12830 0.00000 0.00000 -0.00001 -0.00001 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 -0.00001 -0.00001 1.02372 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00001 0.00001 -1.06453 D48 -0.02879 0.00000 0.00000 0.00005 0.00005 -0.02874 D49 -3.13850 0.00000 0.00000 0.00005 0.00005 -3.13844 D50 2.04345 0.00000 0.00000 0.00003 0.00002 2.04347 D51 -1.06626 0.00000 0.00000 0.00003 0.00003 -1.06623 D52 -2.13104 0.00000 0.00000 0.00002 0.00002 -2.13102 D53 1.04244 0.00000 0.00000 0.00003 0.00003 1.04246 D54 1.00705 0.00000 0.00000 -0.00001 -0.00001 1.00704 D55 3.10352 0.00000 0.00000 -0.00001 -0.00001 3.10351 D56 -1.08916 0.00000 0.00000 -0.00001 -0.00001 -1.08917 D57 -1.13154 0.00000 0.00000 -0.00003 -0.00003 -1.13157 D58 0.96493 0.00000 0.00000 -0.00004 -0.00004 0.96489 D59 3.05544 0.00000 0.00000 -0.00003 -0.00003 3.05540 D60 3.08502 0.00000 0.00000 -0.00003 -0.00003 3.08499 D61 -1.10170 0.00000 0.00000 -0.00003 -0.00003 -1.10173 D62 0.98880 0.00000 0.00000 -0.00003 -0.00003 0.98878 D63 2.36967 0.00000 0.00000 0.00014 0.00014 2.36981 D64 -0.78751 0.00000 0.00000 0.00011 0.00011 -0.78740 D65 -1.76457 0.00000 0.00000 0.00014 0.00015 -1.76442 D66 1.36143 0.00000 0.00000 0.00012 0.00012 1.36155 D67 0.30965 0.00000 0.00000 0.00014 0.00014 0.30978 D68 -2.84754 0.00000 0.00000 0.00011 0.00011 -2.84742 D69 -0.01466 0.00000 0.00000 -0.00002 -0.00002 -0.01467 D70 3.13764 0.00000 0.00000 -0.00002 -0.00002 3.13762 D71 3.10445 0.00000 0.00000 -0.00002 -0.00002 3.10443 D72 -0.02644 0.00000 0.00000 -0.00002 -0.00002 -0.02646 D73 2.83195 0.00000 0.00000 -0.00010 -0.00010 2.83186 D74 -0.30742 0.00000 0.00000 -0.00010 -0.00009 -0.30752 D75 -0.32083 0.00000 0.00000 -0.00010 -0.00010 -0.32093 D76 2.82298 0.00000 0.00000 -0.00010 -0.00009 2.82289 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02754 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 -0.00001 -0.00001 3.11185 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 -0.00001 -0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 -0.00001 0.00000 0.00175 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00001 0.00001 -0.02213 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00001 0.00001 3.13917 D110 -0.00044 0.00000 0.00000 0.00001 0.00001 -0.00043 D111 0.00233 0.00000 0.00000 0.00001 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00001 0.00001 -3.13726 D113 -3.14042 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 -0.00001 -0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00001 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 -0.00001 -0.00001 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000632 0.000006 NO RMS Displacement 0.000137 0.000004 NO Predicted change in Energy=-3.949121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992967 7.927466 6.677166 2 9 0 -2.006944 10.812446 2.835743 3 9 0 2.411976 9.469365 -0.000141 4 8 0 1.072982 8.393420 4.471279 5 7 0 1.117310 11.169660 5.084435 6 7 0 2.151858 10.906468 5.914674 7 7 0 2.699684 12.550850 4.462377 8 7 0 -0.511401 7.358192 6.486215 9 7 0 3.789878 4.282145 11.978635 10 6 0 3.071597 11.759254 5.503109 11 6 0 1.464088 12.145317 4.227317 12 6 0 -0.104846 10.396121 5.145355 13 6 0 -0.064473 9.169012 4.193455 14 6 0 -1.365211 8.319468 4.372166 15 6 0 -1.373827 7.104302 3.433488 16 6 0 -1.499428 7.859273 5.800339 17 6 0 -2.209333 7.235432 8.040454 18 6 0 -0.890984 7.007016 7.765288 19 6 0 2.997895 4.744431 11.268477 20 6 0 0.109665 6.428950 8.681370 21 6 0 -0.108416 6.398478 10.064197 22 6 0 0.832824 5.843704 10.916357 23 6 0 2.017531 5.316284 10.389638 24 6 0 2.251298 5.348982 9.010550 25 6 0 1.300595 5.902590 8.167334 26 6 0 0.062467 9.652388 2.751379 27 6 0 1.187959 9.325419 1.997128 28 6 0 1.313230 9.799648 0.701559 29 6 0 0.352937 10.600286 0.105830 30 6 0 -0.775573 10.932640 0.846915 31 6 0 -0.899233 10.457802 2.141346 32 1 0 4.042698 11.816546 5.974160 33 1 0 0.794582 12.524747 3.468879 34 1 0 0.904617 7.946472 5.320454 35 1 0 -2.219786 8.957101 4.135868 36 1 0 -2.757887 7.021718 8.945626 37 1 0 -1.011608 6.825587 10.485791 38 1 0 0.658237 5.825586 11.985912 39 1 0 3.170024 4.940495 8.605462 40 1 0 1.475415 5.924215 7.098178 41 1 0 1.961248 8.705350 2.430104 42 1 0 0.485424 10.953824 -0.909403 43 1 0 -1.558875 11.555952 0.432616 44 1 0 -0.946187 11.045167 4.900832 45 1 0 -0.210158 10.061368 6.177651 46 1 0 -0.494673 6.482349 3.614574 47 1 0 -2.270450 6.502968 3.599891 48 1 0 -1.365120 7.426754 2.389927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904271 0.000000 3 F 8.727960 5.419683 0.000000 4 O 4.649192 4.244127 4.790006 0.000000 5 N 5.472018 3.865900 5.515440 2.843490 0.000000 6 N 5.993752 5.175354 6.092452 3.092374 1.352352 7 N 7.660759 5.274498 5.430690 4.464355 2.190559 8 N 2.553175 5.243517 7.421321 2.764405 4.375497 9 N 9.348847 12.642803 13.126194 8.980229 10.104973 10 C 7.269108 5.814023 5.997037 4.048206 2.083782 11 C 6.607372 3.970023 5.092211 3.780108 1.344178 12 C 4.096577 3.020862 5.802534 2.419188 1.447667 13 C 4.035632 2.883999 4.879474 1.404470 2.488583 14 C 2.848908 2.997892 5.891220 2.441327 3.846275 15 C 3.717614 3.808998 5.631664 2.953931 5.045643 16 C 1.733244 4.215167 7.178931 2.944318 4.280011 17 C 1.718007 6.318624 9.539294 4.985332 5.939928 18 C 2.539601 6.326696 8.790597 4.077962 5.343016 19 C 8.191598 11.531705 12.233154 7.951246 9.113865 20 C 3.986065 7.606999 9.482268 4.744680 6.035530 21 C 4.704298 8.679750 10.820057 6.054438 7.004613 22 C 6.078608 9.901970 11.610731 6.935255 7.903041 23 C 6.760607 10.171800 11.196034 6.737055 7.950948 24 C 6.292502 9.279564 9.909386 5.591244 7.112004 25 C 4.975480 7.966955 8.981353 4.462832 6.105726 26 C 5.265247 2.373882 3.622783 2.358855 2.976232 27 C 6.429398 3.622420 2.346918 2.646368 3.596898 28 C 7.599754 4.074808 1.344884 4.030631 4.596185 29 C 7.843563 3.614758 2.351564 4.944276 5.069019 30 C 6.923851 2.342254 3.608206 4.795915 4.647123 31 C 5.599998 1.354615 4.065352 3.685091 3.637989 32 H 8.069680 6.888835 6.622748 4.774480 3.125375 33 H 6.765620 3.343858 4.897492 4.260303 2.133175 34 H 4.127007 4.781713 5.735858 0.974273 3.238809 35 H 2.848885 2.275508 6.230748 3.357463 4.114779 36 H 2.453885 7.229398 10.618155 6.047884 6.865228 37 H 4.432330 8.683835 11.343072 6.555759 7.251063 38 H 6.777313 10.756280 12.649830 7.952075 8.740724 39 H 7.114969 9.724735 9.754061 5.780289 7.444042 40 H 4.914946 7.361384 7.989454 3.627606 5.630105 41 H 6.571672 4.511202 2.587077 2.247823 3.718941 42 H 8.877728 4.500889 2.596532 5.987706 6.030916 43 H 7.363215 2.555110 4.506527 5.765335 5.380577 44 H 4.130947 2.333229 6.146540 3.360554 2.075386 45 H 3.542185 3.867933 6.737297 2.709282 2.045874 46 H 4.208242 4.652234 5.516977 2.616042 5.170093 47 H 3.467109 4.384628 6.609453 3.938485 5.954729 48 H 4.613134 3.474709 4.914382 3.348255 5.237573 6 7 8 9 10 6 N 0.000000 7 N 2.261254 0.000000 8 N 4.473240 6.432005 0.000000 9 N 9.128877 11.227384 7.624287 0.000000 10 C 1.320057 1.359436 5.759663 9.917436 0.000000 11 C 2.203395 1.321517 5.649934 11.283693 2.088247 12 C 2.438241 3.602041 3.345476 9.962094 3.475041 13 C 3.300526 4.376038 2.955599 9.967273 4.273111 14 C 4.630516 5.868228 2.474317 10.036598 5.726816 15 C 5.748322 6.878734 3.182355 10.375354 6.761191 16 C 4.757138 6.436892 1.302960 8.885041 6.016017 17 C 6.084030 8.071848 2.305146 7.760265 7.402114 18 C 5.281040 7.384864 1.379650 6.862047 6.588116 19 C 8.206685 10.361086 6.482047 1.159858 9.080344 20 C 5.645647 7.873103 2.463315 5.387458 6.876520 21 C 6.530647 8.781656 3.726312 4.831215 7.723595 22 C 7.237974 9.493410 4.871013 3.508714 8.325208 23 C 7.161948 9.377457 5.079527 2.595298 8.154819 24 C 6.362388 8.529585 4.247552 3.509259 7.353000 25 C 5.553190 7.738444 2.868496 4.832017 6.673459 26 C 3.993082 4.275922 4.420595 11.308199 4.589746 27 C 4.333126 4.331993 5.187457 11.481946 4.665141 28 C 5.394897 4.861597 6.538519 12.796448 5.476020 29 C 6.088722 5.318968 7.208853 13.881462 6.153449 30 C 5.852582 5.269495 6.681928 13.747277 6.096240 31 C 4.873240 4.766575 5.351251 12.525924 5.363089 32 H 2.099299 2.151366 6.393664 9.637678 1.080837 33 H 3.231553 2.148751 6.123986 12.219993 3.147835 34 H 3.266541 5.015861 1.926183 8.129170 4.389359 35 H 5.106413 6.101051 3.316507 10.930703 6.141673 36 H 6.955828 8.969721 3.347926 7.718656 8.263053 37 H 6.896102 9.101310 4.065770 5.634887 8.114232 38 H 8.056438 10.295643 5.827830 3.491339 9.113696 39 H 6.623430 8.677780 4.887674 3.492269 7.491979 40 H 5.165375 7.235922 2.525515 5.645529 6.256174 41 H 4.125952 4.411722 4.937698 10.680968 4.472423 42 H 7.024761 6.025733 8.283562 14.883959 6.961129 43 H 6.651641 5.946774 7.440730 14.657012 6.869680 44 H 3.262667 3.968841 4.036863 10.874929 4.124954 45 H 2.522394 4.196053 2.737357 9.113240 3.756027 46 H 5.645123 6.910093 3.002283 9.651725 6.643084 47 H 6.656264 7.875468 3.486621 10.576530 7.732286 48 H 6.074651 6.861053 4.184867 11.331633 6.938798 11 12 13 14 15 11 C 0.000000 12 C 2.522704 0.000000 13 C 3.346048 1.553557 0.000000 14 C 4.760571 2.549280 1.563836 0.000000 15 C 5.839157 3.921335 2.560270 1.535519 0.000000 16 C 5.443069 2.968074 2.521228 1.506476 2.487516 17 C 7.220873 4.774978 4.810255 3.917143 4.683951 18 C 6.668264 4.355238 4.256212 3.668882 4.359712 19 C 10.329745 8.891638 8.888811 8.909359 9.277284 20 C 7.372239 5.318634 5.261145 4.931385 5.495190 21 C 8.340749 6.338468 6.491795 6.137503 6.787175 22 C 9.211519 7.410006 7.553822 7.333976 7.902641 23 C 9.214998 7.603403 7.587552 7.528082 7.942691 24 C 8.348005 6.779732 6.569615 6.589198 6.879412 25 C 7.383909 5.594591 5.322090 5.229830 5.568298 26 C 3.218327 2.512419 1.526220 2.538088 3.003490 27 C 3.605803 3.567783 2.533160 3.629245 3.682287 28 C 4.237440 4.702557 3.806456 4.778947 4.684933 29 C 4.539651 5.064391 4.351029 5.133789 5.126102 30 C 4.232468 4.383413 3.849074 4.427610 4.658802 31 C 3.575510 3.107881 2.562997 3.125087 3.625028 32 H 3.131898 4.461687 5.200885 6.636371 7.615707 33 H 1.080478 2.854924 3.538918 4.813004 5.838191 34 H 4.374730 2.655270 1.924543 2.488070 3.075905 35 H 4.872783 2.750057 2.166471 1.092113 2.154495 36 H 8.144862 5.732999 5.869282 4.953810 5.683846 37 H 8.578876 6.487773 6.781018 6.303422 7.067098 38 H 10.039133 8.262283 8.510182 8.263348 8.883038 39 H 8.601618 7.242995 6.914343 7.064461 7.216506 40 H 6.851575 5.129199 4.619240 4.608419 4.789649 41 H 3.912866 3.807891 2.725424 3.871154 3.833126 42 H 5.363145 6.108972 5.433884 6.185438 6.093958 43 H 4.887270 5.066489 4.698365 5.102195 5.371840 44 H 2.733748 1.090370 2.190378 2.807936 4.226865 45 H 3.309040 1.090314 2.180494 2.761908 4.198665 46 H 6.023405 4.220529 2.781786 2.169513 1.092030 47 H 6.795333 4.715394 3.510904 2.171529 1.092349 48 H 5.800454 4.242383 2.824865 2.173985 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226560 1.365992 0.000000 19 C 7.734900 6.613656 5.702193 0.000000 20 C 3.596574 2.537506 1.474674 4.227600 0.000000 21 C 4.716918 3.034778 2.503540 3.719587 1.400249 22 C 5.972902 4.411626 3.775453 2.453553 2.420875 23 C 6.316443 5.202708 4.266760 1.435440 2.792160 24 C 5.538498 4.939333 3.764796 2.453797 2.421009 25 C 4.155888 3.756616 2.486848 3.720114 1.399858 26 C 3.866644 6.243161 5.748595 10.258934 6.749635 27 C 4.882217 7.240954 6.555048 10.498535 7.364193 28 C 6.137887 8.534813 7.909085 11.834402 8.745717 29 C 6.585730 8.991425 8.551387 12.879888 9.539345 30 C 5.874177 8.214134 7.955358 12.694169 9.079953 31 C 4.527783 6.848321 6.598236 11.451408 7.747351 32 H 6.812150 8.021475 7.119055 8.895854 7.198884 33 H 5.697792 7.609182 7.193443 11.234840 8.049715 34 H 2.453023 4.195314 3.175527 7.072048 3.772344 35 H 2.120048 4.267322 4.329115 9.790040 5.699077 36 H 3.489706 1.079778 2.208787 6.611407 2.940078 37 H 4.822856 2.753578 2.729214 4.584749 2.161137 38 H 6.859498 5.077131 4.648605 2.675371 3.403671 39 H 6.179948 5.875666 4.633377 2.675765 3.403977 40 H 3.778693 4.023001 2.686510 4.593608 2.150936 41 H 4.904141 7.143558 6.283609 9.740654 6.905699 42 H 7.650916 10.059228 9.629229 13.898555 10.611249 43 H 6.517778 8.773208 8.654882 13.585907 9.854549 44 H 3.356354 5.095767 4.951245 9.787848 6.059435 45 H 2.579497 3.930985 3.509015 8.029816 4.423275 46 H 2.771826 4.805789 4.202471 8.590729 5.102989 47 H 2.697408 4.500982 4.416732 9.468639 5.611760 48 H 3.440352 5.716446 5.412531 10.249849 6.538567 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789240 2.426709 1.399142 0.000000 25 C 2.414395 2.789159 2.407569 1.386121 0.000000 26 C 8.005900 9.042477 8.998170 7.904904 6.702724 27 C 8.679007 9.581289 9.337857 8.132087 7.056903 28 C 10.062207 10.964597 10.698386 9.472472 8.421699 29 C 10.818369 11.820442 11.681107 10.510662 9.378393 30 C 10.293784 11.396397 11.419651 10.343313 9.121426 31 C 8.937285 10.064330 10.147760 9.122053 7.867766 32 H 7.957111 8.390676 8.114872 7.366014 6.877792 33 H 9.046811 10.005135 10.067494 9.182796 8.135385 34 H 5.091720 5.978371 5.818341 4.709280 3.526894 35 H 6.793343 8.061433 8.385704 7.534696 6.162454 36 H 2.942673 4.262007 5.272409 5.281496 4.281293 37 H 1.084399 2.133403 3.385694 3.873404 3.401978 38 H 2.146847 1.083862 2.157582 3.408486 3.872996 39 H 3.873214 3.408596 2.157022 1.083982 2.147638 40 H 3.395690 3.872712 3.390749 2.142442 1.083570 41 H 8.239207 9.026563 8.651191 7.392672 6.419325 42 H 11.896373 12.887304 12.719966 11.529876 10.419531 43 H 11.021376 12.176158 12.282770 11.252771 9.998147 44 H 6.996708 8.149027 8.469399 7.717527 6.493394 45 H 5.341569 6.428985 6.724527 6.024174 4.851459 46 H 6.461723 7.448903 7.319315 6.159662 4.928157 47 H 6.817078 7.974686 8.117614 7.145147 5.828752 48 H 7.844174 8.946341 8.938221 7.824850 6.542748 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405797 1.385311 0.000000 29 C 2.825210 2.428900 1.384947 0.000000 30 C 2.443018 2.785965 2.380735 1.390396 0.000000 31 C 1.394883 2.378962 2.720505 2.394067 1.384310 32 H 5.559868 5.492907 6.270422 7.037821 7.091239 33 H 3.049794 3.543514 3.918319 3.899834 3.445996 34 H 3.196797 3.609193 4.993537 5.877021 5.634961 35 H 2.758426 4.040123 4.998657 5.055707 4.099478 36 H 7.296815 8.316150 9.604974 10.031219 9.209451 37 H 8.304552 9.118369 10.487188 11.128968 10.480054 38 H 10.013788 10.597417 11.981603 12.807315 12.337547 39 H 8.131982 8.174730 9.462068 10.593061 10.567335 40 H 5.898335 6.137713 7.480776 8.486373 8.320429 41 H 2.146035 1.081633 2.145993 3.402895 3.867492 42 H 3.908190 3.404876 2.147693 1.083162 2.162224 43 H 3.410128 3.868859 3.377266 2.162201 1.083386 44 H 2.752701 3.992944 4.928507 4.987754 4.059065 45 H 3.461347 4.469129 5.690061 6.121643 5.430980 46 H 3.332365 3.678373 4.770602 5.476050 5.248231 47 H 4.010153 4.742961 5.666674 5.989878 5.425452 48 H 2.668726 3.205844 3.956612 4.270846 3.875524 31 32 33 34 35 31 C 0.000000 32 H 6.399948 0.000000 33 H 2.983894 4.162720 0.000000 34 H 4.434792 5.025173 4.939741 0.000000 35 H 2.823842 7.125620 4.717986 3.490918 0.000000 36 H 7.845985 8.835606 8.538039 5.235549 5.212391 37 H 9.101395 8.414898 9.218449 5.622190 6.806216 38 H 10.990843 9.137141 10.836844 6.999085 8.928191 39 H 9.422543 7.413864 9.462985 4.995923 8.072202 40 H 7.124784 6.524870 7.563224 2.752387 5.623894 41 H 3.367020 5.154833 4.126495 3.169619 4.522616 42 H 3.386795 7.796276 4.661838 6.930440 6.062988 43 H 2.135608 7.883796 3.961846 6.556531 4.572189 44 H 2.821696 5.161011 2.696280 3.633658 2.562664 45 H 4.113847 4.605306 3.796733 2.539744 3.070324 46 H 4.258908 7.389793 6.180128 2.647960 3.061398 47 H 4.432641 8.586449 6.758211 3.889099 2.512490 48 H 3.076702 7.833358 5.640744 3.742967 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336679 0.000000 38 H 4.726942 2.457386 0.000000 39 H 6.291847 4.957344 4.303476 0.000000 40 H 4.747465 4.298102 4.956557 2.472107 0.000000 41 H 8.219298 8.790078 10.065006 7.332824 5.455424 42 H 11.095138 12.212039 13.878683 11.571510 9.507807 43 H 9.719478 11.123947 13.085539 11.529188 9.238674 44 H 5.985879 7.000065 8.945198 8.242239 6.075906 45 H 4.836536 5.447264 7.240985 6.598730 4.561202 46 H 5.816629 6.899179 8.475839 6.380931 4.040823 47 H 5.392919 7.007452 8.908502 7.556178 5.157952 48 H 6.714241 8.125847 9.936833 8.085907 5.700341 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950471 2.518477 0.000000 44 H 4.475759 5.984704 4.538859 0.000000 45 H 4.538490 7.176812 6.087548 1.771966 0.000000 46 H 3.517989 6.435918 6.082667 4.762104 4.411314 47 H 4.911839 6.909319 6.005883 4.906903 4.853026 48 H 3.563867 5.172070 4.573717 4.424145 4.756257 46 47 48 46 H 0.000000 47 H 1.775958 0.000000 48 H 1.774638 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319092 0.0729742 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 3126.4784416054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4359853909 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000158 -0.000043 0.000029 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3648 3507. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2932 913. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000005647 0.000003170 0.000001855 2 9 0.000001145 0.000001047 -0.000000262 3 9 0.000003574 -0.000002057 -0.000003567 4 8 0.000005173 -0.000004389 -0.000007668 5 7 -0.000001100 0.000003518 -0.000003851 6 7 0.000006645 -0.000000727 -0.000000508 7 7 0.000006552 -0.000002695 -0.000005576 8 7 -0.000003207 0.000001878 0.000001055 9 7 0.000002333 -0.000005088 0.000001222 10 6 0.000000771 -0.000000764 0.000004669 11 6 -0.000004528 -0.000003227 0.000003466 12 6 0.000001586 -0.000002007 0.000000968 13 6 -0.000006875 0.000006575 0.000003639 14 6 -0.000003067 0.000002736 -0.000003148 15 6 -0.000003724 0.000002115 0.000000718 16 6 0.000009500 -0.000001504 0.000002632 17 6 -0.000000390 0.000002359 -0.000000280 18 6 0.000000653 -0.000000088 -0.000001901 19 6 -0.000004000 0.000000973 -0.000007587 20 6 -0.000002405 0.000000596 0.000000365 21 6 -0.000001603 0.000000772 0.000000429 22 6 0.000001982 -0.000002610 0.000002418 23 6 -0.000000299 -0.000002248 0.000001781 24 6 0.000000880 -0.000002365 -0.000002670 25 6 0.000002909 -0.000002522 -0.000002736 26 6 0.000002754 -0.000000672 0.000002127 27 6 -0.000000610 -0.000000028 -0.000001921 28 6 -0.000006717 0.000000963 0.000005891 29 6 -0.000002161 0.000000939 -0.000000879 30 6 0.000000951 0.000001285 -0.000000694 31 6 -0.000001224 0.000001980 0.000002723 32 1 0.000002548 -0.000002099 -0.000000670 33 1 0.000002121 0.000001063 0.000001399 34 1 -0.000003116 -0.000000538 -0.000000752 35 1 0.000000279 0.000000843 0.000001560 36 1 0.000001565 0.000001412 0.000002173 37 1 0.000001774 -0.000000389 0.000000174 38 1 0.000000514 -0.000000915 -0.000000941 39 1 -0.000001017 -0.000002077 -0.000001813 40 1 -0.000001205 -0.000000954 0.000000195 41 1 -0.000000413 -0.000001542 0.000000365 42 1 -0.000001055 0.000000894 0.000000625 43 1 -0.000000343 0.000001953 0.000002081 44 1 0.000004040 -0.000000742 0.000000785 45 1 -0.000002077 0.000002009 0.000000517 46 1 -0.000000272 -0.000000502 0.000000323 47 1 -0.000001220 0.000002511 0.000000304 48 1 -0.000001972 0.000001161 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009500 RMS 0.000002755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006077 RMS 0.000001456 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= 1.88D-09 DEPred=-3.95D-11 R=-4.75D+01 Trust test=-4.75D+01 RLast= 5.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00221 0.00298 0.00435 0.00518 Eigenvalues --- 0.00847 0.00975 0.01176 0.01538 0.01739 Eigenvalues --- 0.01835 0.01975 0.02035 0.02067 0.02108 Eigenvalues --- 0.02152 0.02170 0.02195 0.02203 0.02219 Eigenvalues --- 0.02223 0.02243 0.02248 0.02259 0.02278 Eigenvalues --- 0.02298 0.02312 0.02360 0.02397 0.02509 Eigenvalues --- 0.02558 0.03188 0.03245 0.04411 0.04482 Eigenvalues --- 0.04827 0.05099 0.05253 0.05360 0.05620 Eigenvalues --- 0.05644 0.06128 0.06516 0.06842 0.07297 Eigenvalues --- 0.08014 0.08297 0.09347 0.09581 0.12317 Eigenvalues --- 0.14191 0.14960 0.15631 0.15871 0.15929 Eigenvalues --- 0.15994 0.16000 0.16007 0.16013 0.16020 Eigenvalues --- 0.16042 0.16086 0.16150 0.17274 0.18809 Eigenvalues --- 0.19323 0.19464 0.21097 0.21926 0.22003 Eigenvalues --- 0.22259 0.22905 0.23059 0.23600 0.23843 Eigenvalues --- 0.24258 0.24386 0.24834 0.25025 0.25053 Eigenvalues --- 0.25354 0.25616 0.26082 0.27034 0.28502 Eigenvalues --- 0.29182 0.29958 0.30019 0.30501 0.32307 Eigenvalues --- 0.33180 0.34122 0.34436 0.34616 0.34643 Eigenvalues --- 0.34897 0.35055 0.35242 0.35400 0.35456 Eigenvalues --- 0.35506 0.35561 0.35569 0.35631 0.35839 Eigenvalues --- 0.35999 0.36057 0.36572 0.36839 0.37674 Eigenvalues --- 0.39477 0.40043 0.41172 0.42510 0.42840 Eigenvalues --- 0.43395 0.44316 0.45179 0.45857 0.46711 Eigenvalues --- 0.46828 0.47143 0.47442 0.47811 0.48190 Eigenvalues --- 0.48554 0.49380 0.49497 0.50929 0.52521 Eigenvalues --- 0.53576 0.53850 0.54022 0.55962 0.59741 Eigenvalues --- 0.63748 0.66949 1.29112 Eigenvalue 1 is 6.57D-08 Eigenvector: D18 D19 D17 D75 D76 1 -0.38385 -0.37983 -0.35175 0.30225 0.30130 D73 D74 D13 D15 D16 1 0.27840 0.27745 0.20807 -0.18210 -0.17808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.11060815D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00968 0.85756 0.51711 0.08038 -0.46473 Iteration 1 RMS(Cart)= 0.00012200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27536 0.00000 0.00002 0.00000 0.00002 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54146 0.00001 0.00002 0.00000 0.00002 2.54148 R5 2.65406 0.00000 0.00002 0.00000 0.00002 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00001 0.00000 0.00001 2.55559 R8 2.54013 0.00000 -0.00001 0.00000 -0.00001 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49731 0.00000 0.00001 0.00000 0.00000 2.49731 R13 2.46224 0.00000 -0.00001 0.00000 -0.00001 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 0.00000 2.93579 R19 2.06050 0.00000 -0.00001 0.00000 -0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 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 2.84683 0.00000 0.00001 0.00000 0.00001 2.84684 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71259 0.00000 -0.00001 0.00000 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00001 0.00000 0.00001 2.64536 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 -0.00001 0.00000 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 -0.00001 0.00000 -0.00001 1.56333 A2 1.86063 0.00000 -0.00001 0.00000 -0.00001 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11298 0.00000 0.00002 0.00000 0.00002 2.11299 A5 2.25554 0.00000 -0.00002 0.00000 -0.00002 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00001 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00000 0.00000 0.00001 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95447 0.00000 0.00002 0.00000 0.00002 1.95449 A16 1.90066 0.00000 -0.00003 0.00000 -0.00002 1.90063 A17 1.86026 0.00000 0.00003 0.00000 0.00003 1.86029 A18 1.93138 0.00000 -0.00004 0.00000 -0.00003 1.93134 A19 1.91784 0.00000 0.00003 0.00000 0.00003 1.91787 A20 1.89711 0.00000 -0.00002 0.00000 -0.00002 1.89709 A21 1.91350 0.00001 0.00003 0.00000 0.00003 1.91353 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86967 0.00000 -0.00003 0.00000 -0.00003 1.86964 A24 1.91501 0.00000 -0.00001 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92752 0.00000 0.00002 0.00000 0.00001 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92665 0.00000 -0.00002 0.00000 -0.00002 1.92663 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14641 0.00000 -0.00001 0.00000 -0.00001 2.14640 A41 2.15191 0.00000 0.00001 0.00000 0.00001 2.15192 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00001 2.10973 A44 2.24731 0.00000 -0.00002 0.00000 -0.00002 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00001 2.10029 A53 2.07645 0.00000 -0.00001 0.00000 -0.00001 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00001 0.00000 0.00001 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 -0.00001 0.00000 0.00000 2.09285 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10129 0.00000 0.00000 0.00000 0.00001 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00001 0.00000 0.00001 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00001 0.00000 0.00001 2.11828 A80 2.08328 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14152 0.00000 -0.00002 0.00000 -0.00001 3.14151 A85 3.14188 0.00000 0.00001 -0.00001 0.00000 3.14188 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12759 0.00000 0.00002 0.00000 0.00002 3.12762 D3 0.00808 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11309 0.00000 -0.00001 0.00000 -0.00001 -3.11310 D5 1.26442 0.00000 0.00007 -0.00001 0.00005 1.26447 D6 -0.84901 0.00000 0.00006 -0.00002 0.00005 -0.84896 D7 -2.95005 0.00000 0.00007 -0.00001 0.00005 -2.95000 D8 0.00507 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08669 0.00000 -0.00001 -0.00002 -0.00004 3.08665 D10 -0.00610 0.00000 0.00002 0.00000 0.00002 -0.00608 D11 -3.14017 0.00000 0.00003 0.00000 0.00003 -3.14014 D12 -3.08136 0.00000 0.00004 0.00003 0.00007 -3.08129 D13 0.06777 0.00000 0.00004 0.00003 0.00007 0.06784 D14 -1.58264 0.00000 0.00006 -0.00002 0.00004 -1.58260 D15 2.55888 0.00000 0.00011 -0.00003 0.00009 2.55896 D16 0.51515 0.00000 0.00013 -0.00003 0.00011 0.51526 D17 1.48599 0.00000 0.00004 -0.00006 -0.00001 1.48597 D18 -0.65569 0.00000 0.00009 -0.00006 0.00003 -0.65565 D19 -2.69941 0.00000 0.00012 -0.00006 0.00006 -2.69935 D20 -0.00259 0.00000 -0.00003 0.00000 -0.00003 -0.00262 D21 3.13200 0.00000 -0.00001 0.00000 -0.00001 3.13199 D22 -0.00089 0.00000 0.00004 0.00000 0.00004 -0.00085 D23 -3.13536 0.00000 0.00002 0.00000 0.00002 -3.13534 D24 0.00415 0.00000 -0.00003 0.00000 -0.00004 0.00411 D25 3.13786 0.00000 -0.00004 0.00000 -0.00004 3.13782 D26 -0.00854 0.00000 0.00001 0.00000 0.00001 -0.00853 D27 -3.13582 0.00000 -0.00001 0.00000 -0.00001 -3.13583 D28 0.01517 0.00000 -0.00002 0.00000 -0.00002 0.01515 D29 -3.13628 0.00000 -0.00002 0.00000 -0.00001 -3.13629 D30 0.95269 0.00000 0.00004 -0.00001 0.00003 0.95273 D31 3.07482 0.00000 0.00004 -0.00001 0.00003 3.07486 D32 -1.09207 0.00000 0.00005 -0.00001 0.00005 -1.09202 D33 3.07683 0.00000 -0.00001 0.00000 -0.00001 3.07682 D34 -1.08423 0.00000 -0.00001 0.00000 -0.00001 -1.08423 D35 1.03207 0.00000 0.00001 0.00000 0.00001 1.03208 D36 -1.11118 0.00000 -0.00004 0.00000 -0.00004 -1.11122 D37 1.01095 0.00000 -0.00003 0.00000 -0.00003 1.01092 D38 3.12725 0.00000 -0.00002 0.00000 -0.00002 3.12723 D39 -1.04237 0.00000 0.00004 0.00000 0.00004 -1.04233 D40 1.08943 0.00000 0.00003 0.00000 0.00003 1.08947 D41 -3.13062 0.00000 0.00002 0.00000 0.00003 -3.13060 D42 3.12829 0.00000 0.00001 0.00000 0.00001 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02309 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02372 0.00000 0.00001 0.00000 0.00001 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06453 0.00000 -0.00001 0.00000 -0.00001 -1.06454 D48 -0.02874 0.00000 -0.00005 0.00000 -0.00005 -0.02879 D49 -3.13844 0.00000 -0.00005 0.00000 -0.00005 -3.13850 D50 2.04347 0.00000 -0.00002 -0.00001 -0.00003 2.04345 D51 -1.06623 0.00000 -0.00003 -0.00001 -0.00003 -1.06626 D52 -2.13102 0.00000 -0.00002 0.00000 -0.00003 -2.13104 D53 1.04246 0.00000 -0.00003 0.00000 -0.00003 1.04243 D54 1.00704 0.00000 0.00001 0.00000 0.00001 1.00705 D55 3.10351 0.00000 0.00001 0.00000 0.00001 3.10351 D56 -1.08917 0.00000 0.00001 0.00000 0.00001 -1.08916 D57 -1.13157 0.00000 0.00003 -0.00001 0.00003 -1.13154 D58 0.96489 0.00000 0.00004 -0.00001 0.00003 0.96492 D59 3.05540 0.00000 0.00003 0.00000 0.00003 3.05543 D60 3.08499 0.00000 0.00003 0.00000 0.00003 3.08502 D61 -1.10173 0.00000 0.00003 0.00000 0.00003 -1.10170 D62 0.98878 0.00000 0.00003 0.00000 0.00003 0.98880 D63 2.36981 0.00000 -0.00013 0.00000 -0.00014 2.36968 D64 -0.78740 0.00000 -0.00011 0.00000 -0.00011 -0.78751 D65 -1.76442 0.00000 -0.00014 0.00000 -0.00014 -1.76457 D66 1.36155 0.00000 -0.00012 0.00000 -0.00012 1.36144 D67 0.30978 0.00000 -0.00014 0.00000 -0.00014 0.30965 D68 -2.84742 0.00000 -0.00011 0.00000 -0.00011 -2.84754 D69 -0.01467 0.00000 0.00002 0.00000 0.00002 -0.01466 D70 3.13762 0.00000 0.00002 -0.00001 0.00001 3.13763 D71 3.10443 0.00000 0.00002 0.00000 0.00002 3.10445 D72 -0.02646 0.00000 0.00002 0.00000 0.00002 -0.02645 D73 2.83186 0.00000 0.00010 0.00004 0.00014 2.83199 D74 -0.30752 0.00000 0.00009 0.00004 0.00013 -0.30738 D75 -0.32093 0.00000 0.00010 0.00004 0.00014 -0.32079 D76 2.82289 0.00000 0.00009 0.00004 0.00014 2.82302 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 0.00001 0.00000 0.00001 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00754 0.00000 -0.00001 0.00000 0.00000 0.00753 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00727 0.00000 0.00001 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00001 0.00000 3.13797 D90 0.00040 0.00000 -0.00001 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 -0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00001 0.00000 0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00175 0.00000 0.00001 0.00000 0.00001 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02213 0.00000 -0.00001 0.00000 -0.00001 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 -0.00001 0.00000 -0.00001 3.13917 D110 -0.00043 0.00000 -0.00001 0.00000 -0.00001 -0.00044 D111 0.00234 0.00000 -0.00001 0.00000 0.00000 0.00234 D112 -3.13726 0.00000 -0.00001 0.00000 0.00000 -3.13726 D113 -3.14043 0.00000 0.00001 0.00000 0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 -0.00001 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13175 0.00000 0.00001 0.00000 0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000620 0.000006 NO RMS Displacement 0.000122 0.000004 NO Predicted change in Energy=-1.891826D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927715 6.677278 2 9 0 -2.006967 10.812350 2.835651 3 9 0 2.412105 9.469375 -0.000048 4 8 0 1.072987 8.393429 4.471288 5 7 0 1.117237 11.169756 5.084405 6 7 0 2.151837 10.906613 5.914608 7 7 0 2.699548 12.550970 4.462234 8 7 0 -0.511401 7.358180 6.486237 9 7 0 3.789814 4.281856 11.978555 10 6 0 3.071523 11.759426 5.502987 11 6 0 1.463945 12.145406 4.227256 12 6 0 -0.104878 10.396156 5.145342 13 6 0 -0.064475 9.169030 4.193470 14 6 0 -1.365204 8.319474 4.372190 15 6 0 -1.373794 7.104277 3.433553 16 6 0 -1.499402 7.859327 5.800384 17 6 0 -2.209272 7.235659 8.040556 18 6 0 -0.890960 7.007086 7.765340 19 6 0 2.997853 4.744205 11.268410 20 6 0 0.109672 6.428944 8.681396 21 6 0 -0.108414 6.398392 10.064222 22 6 0 0.832810 5.843545 10.916355 23 6 0 2.017507 5.316133 10.389607 24 6 0 2.251284 5.348907 9.010520 25 6 0 1.300597 5.902584 8.167333 26 6 0 0.062494 9.652376 2.751390 27 6 0 1.188022 9.325427 1.997183 28 6 0 1.313315 9.799633 0.701611 29 6 0 0.353013 10.600221 0.105826 30 6 0 -0.775531 10.932552 0.846867 31 6 0 -0.899215 10.457740 2.141306 32 1 0 4.042642 11.816766 5.973997 33 1 0 0.794391 12.524820 3.468855 34 1 0 0.904597 7.946450 5.320441 35 1 0 -2.219792 8.957081 4.135877 36 1 0 -2.757794 7.022046 8.945773 37 1 0 -1.011597 6.825491 10.485845 38 1 0 0.658213 5.825368 11.985907 39 1 0 3.170004 4.940427 8.605412 40 1 0 1.475421 5.924266 7.098181 41 1 0 1.961318 8.705393 2.430200 42 1 0 0.485523 10.953742 -0.909409 43 1 0 -1.558847 11.555827 0.432538 44 1 0 -0.946231 11.045161 4.900767 45 1 0 -0.210231 10.061456 6.177651 46 1 0 -0.494636 6.482334 3.614675 47 1 0 -2.270415 6.502942 3.599959 48 1 0 -1.365070 7.426690 2.389981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904212 0.000000 3 F 8.727975 5.419683 0.000000 4 O 4.649170 4.244126 4.789962 0.000000 5 N 5.471870 3.865913 5.515400 2.843565 0.000000 6 N 5.993654 5.175375 6.092335 3.092440 1.352359 7 N 7.660611 5.274453 5.430544 4.464407 2.190561 8 N 2.553182 5.243547 7.421316 2.764426 4.375580 9 N 9.348858 12.642892 13.126133 8.980270 10.105203 10 C 7.268995 5.814008 5.996879 4.048269 2.083784 11 C 6.607197 3.969991 5.092175 3.780176 1.344174 12 C 4.096430 3.020899 5.802513 2.419221 1.447666 13 C 4.035577 2.883998 4.879472 1.404479 2.488597 14 C 2.848916 2.997873 5.891247 2.441324 3.846280 15 C 3.717705 3.808964 5.631726 2.953903 5.045658 16 C 1.733257 4.215164 7.178938 2.944307 4.279996 17 C 1.718009 6.318598 9.539284 4.985312 5.939833 18 C 2.539610 6.326716 8.790583 4.077967 5.343041 19 C 8.191608 11.531783 12.233089 7.951277 9.114073 20 C 3.986076 7.607045 9.482241 4.744701 6.035630 21 C 4.704309 8.679848 10.820050 6.054485 7.004763 22 C 6.078623 9.902077 11.610713 6.935307 7.903230 23 C 6.760622 10.171875 11.195984 6.737089 7.951135 24 C 6.292520 9.279597 9.909312 5.591255 7.112153 25 C 4.975500 7.966971 8.981290 4.462832 6.105831 26 C 5.265219 2.373880 3.622785 2.358833 2.976220 27 C 6.429390 3.622419 2.346920 2.646327 3.596874 28 C 7.599751 4.074800 1.344892 4.030587 4.596147 29 C 7.843561 3.614754 2.351570 4.944244 5.068990 30 C 6.923835 2.342252 3.608209 4.795893 4.647103 31 C 5.599965 1.354613 4.065354 3.685075 3.637978 32 H 8.069590 6.888819 6.622546 4.774539 3.125378 33 H 6.765426 3.343816 4.897554 4.260385 2.133175 34 H 4.126972 4.781712 5.735808 0.974273 3.238924 35 H 2.848862 2.275502 6.230793 3.357469 4.114778 36 H 2.453892 7.229366 10.618144 6.047858 6.865094 37 H 4.432345 8.683967 11.343095 6.555823 7.251216 38 H 6.777322 10.756410 12.649824 7.952137 8.740933 39 H 7.114989 9.724744 9.753960 5.780284 7.444184 40 H 4.914970 7.361355 7.989369 3.627573 5.630164 41 H 6.571666 4.511202 2.587080 2.247775 3.718919 42 H 8.877733 4.500886 2.596535 5.987672 6.030882 43 H 7.363186 2.555098 4.506536 5.765311 5.380553 44 H 4.130781 2.333252 6.146503 3.360562 2.075367 45 H 3.542000 3.867953 6.737297 2.709361 2.045895 46 H 4.208328 4.652210 5.517044 2.616010 5.170122 47 H 3.467256 4.384583 6.609520 3.938463 5.954739 48 H 4.613219 3.474672 4.914453 3.348215 5.237586 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473363 6.432096 0.000000 9 N 9.129175 11.227734 7.624288 0.000000 10 C 1.320055 1.359439 5.759782 9.917811 0.000000 11 C 2.203397 1.321519 5.650002 11.283959 2.088248 12 C 2.438257 3.602037 3.345528 9.962233 3.475045 13 C 3.300538 4.376023 2.955622 9.967325 4.273110 14 C 4.630542 5.868209 2.474320 10.036601 5.726824 15 C 5.748344 6.878718 3.182305 10.375257 6.761199 16 C 4.757157 6.436873 1.302954 8.885038 6.016026 17 C 6.083982 8.071768 2.305143 7.760272 7.402062 18 C 5.281111 7.384911 1.379650 6.862048 6.588190 19 C 8.206962 10.361400 6.482045 1.159860 9.080686 20 C 5.645802 7.873245 2.463317 5.387457 6.876691 21 C 6.530857 8.781864 3.726334 4.831209 7.723830 22 C 7.238229 9.493679 4.871033 3.508706 8.325505 23 C 7.162202 9.377729 5.079530 2.595295 8.155123 24 C 6.362599 8.529804 4.247542 3.509260 7.353253 25 C 5.553350 7.738596 2.868481 4.832015 6.673644 26 C 3.993045 4.275850 4.420608 11.308226 4.589685 27 C 4.333048 4.331895 5.187457 11.481930 4.665039 28 C 5.394799 4.861459 6.538515 12.796420 5.475883 29 C 6.088644 5.318829 7.208862 13.881464 6.153325 30 C 5.852533 5.269376 6.681945 13.747313 6.096146 31 C 4.873214 4.766489 5.351271 12.525973 5.363026 32 H 2.099297 2.151368 6.393800 9.638128 1.080838 33 H 3.231557 2.148746 6.124040 12.220230 3.147833 34 H 3.266681 5.015972 1.926186 8.129219 4.389496 35 H 5.106436 6.101021 3.316515 10.930722 6.141673 36 H 6.955738 8.969599 3.347922 7.718651 8.262958 37 H 6.896310 9.101517 4.065811 5.634874 8.114460 38 H 8.056714 10.295943 5.827854 3.491333 9.114020 39 H 6.623630 8.677996 4.887656 3.492273 7.492228 40 H 5.165478 7.236014 2.525479 5.645528 6.256298 41 H 4.125865 4.411644 4.937688 10.680925 4.472324 42 H 7.024673 6.025578 8.283569 14.883952 6.960988 43 H 6.651597 5.946654 7.440744 14.657058 6.869588 44 H 3.262681 3.968813 4.036908 10.875087 4.124947 45 H 2.522468 4.196088 2.737449 9.113431 3.756086 46 H 5.645153 6.910102 3.002209 9.651585 6.643110 47 H 6.656292 7.875448 3.486569 10.576411 7.732298 48 H 6.074659 6.861020 4.184825 11.331529 6.938786 11 12 13 14 15 11 C 0.000000 12 C 2.522690 0.000000 13 C 3.346046 1.553554 0.000000 14 C 4.760551 2.549273 1.563835 0.000000 15 C 5.839153 3.921331 2.560272 1.535518 0.000000 16 C 5.443035 2.968042 2.521212 1.506480 2.487522 17 C 7.220762 4.774880 4.810213 3.917144 4.683990 18 C 6.668279 4.355239 4.256211 3.668887 4.359696 19 C 10.329981 8.891763 8.888853 8.909358 9.277187 20 C 7.372337 5.318691 5.261167 4.931391 5.495143 21 C 8.340902 6.338573 6.491848 6.137532 6.787137 22 C 9.211722 7.410135 7.553883 7.334002 7.902586 23 C 9.215203 7.603516 7.587594 7.528087 7.942610 24 C 8.348168 6.779809 6.569631 6.589185 6.879322 25 C 7.384018 5.594638 5.322094 5.229815 5.568223 26 C 3.218298 2.512415 1.526217 2.538098 3.003511 27 C 3.605779 3.567766 2.533157 3.629264 3.682331 28 C 4.237394 4.702537 3.806448 4.778962 4.684977 29 C 4.539598 5.064388 4.351027 5.133803 5.126135 30 C 4.232410 4.383421 3.849072 4.427617 4.658815 31 C 3.575462 3.107893 2.562994 3.125087 3.625030 32 H 3.131898 4.461695 5.200884 6.636387 7.615719 33 H 1.080477 2.854909 3.538933 4.812983 5.838199 34 H 4.374832 2.655326 1.924544 2.488036 3.075820 35 H 4.872749 2.750058 2.166478 1.092111 2.154496 36 H 8.144709 5.732874 5.869232 4.953815 5.683905 37 H 8.579029 6.487894 6.781092 6.303476 7.067088 38 H 10.039360 8.262429 8.510255 8.263381 8.882984 39 H 8.601780 7.243060 6.914346 7.064435 7.216403 40 H 6.851636 5.129202 4.619212 4.608383 4.789566 41 H 3.912860 3.807865 2.725421 3.871176 3.833179 42 H 5.363087 6.108968 5.433882 6.185454 6.093994 43 H 4.887204 5.066497 4.698357 5.102190 5.371838 44 H 2.733698 1.090367 2.190349 2.807900 4.226830 45 H 3.309041 1.090314 2.180514 2.761911 4.198673 46 H 6.023427 4.220527 2.781794 2.169516 1.092033 47 H 6.795317 4.715386 3.510904 2.171528 1.092347 48 H 5.800446 4.242384 2.824866 2.173986 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734894 6.613663 5.702192 0.000000 20 C 3.596574 2.537512 1.474677 4.227597 0.000000 21 C 4.716937 3.034772 2.503547 3.719583 1.400251 22 C 5.972917 4.411628 3.775461 2.453549 2.420880 23 C 6.316443 5.202719 4.266765 1.435435 2.792162 24 C 5.538486 4.939355 3.764801 2.453792 2.421013 25 C 4.155874 3.756640 2.486855 3.720107 1.399864 26 C 3.866640 6.243134 5.748594 10.258952 6.749645 27 C 4.882216 7.240932 6.555036 10.498511 7.364180 28 C 6.137886 8.534794 7.909071 11.834368 8.745700 29 C 6.585737 8.991414 8.551388 12.879883 9.539348 30 C 5.874183 8.214121 7.955367 12.694196 9.079973 31 C 4.527784 6.848300 6.598245 11.451447 7.747375 32 H 6.812174 8.021449 7.119154 8.896264 7.199089 33 H 5.697749 7.609052 7.193440 11.235047 8.049791 34 H 2.452987 4.195287 3.175525 7.072088 3.772366 35 H 2.120049 4.267308 4.329119 9.790054 5.699089 36 H 3.489708 1.079779 2.208781 6.611404 2.940072 37 H 4.822895 2.753562 2.729227 4.584740 2.161140 38 H 6.859518 5.077124 4.648611 2.675375 3.403674 39 H 6.179928 5.875693 4.633382 2.675761 3.403982 40 H 3.778665 4.023032 2.686514 4.593599 2.150940 41 H 4.904136 7.143531 6.283586 9.740604 6.905669 42 H 7.650925 10.059222 9.629230 13.898540 10.611249 43 H 6.517777 8.773189 8.654889 13.585943 9.854570 44 H 3.356315 5.095671 4.951251 9.787989 6.059501 45 H 2.579469 3.930866 3.509035 8.029993 4.423372 46 H 2.771820 4.805820 4.202434 8.590589 5.102911 47 H 2.697427 4.501058 4.416724 9.468524 5.611710 48 H 3.440359 5.716482 5.412516 10.249747 6.538521 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789243 2.426714 1.399144 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005944 9.042523 8.998191 7.904895 6.702707 27 C 8.679020 9.581299 9.337840 8.132044 7.056860 28 C 10.062218 10.964602 10.698361 9.472419 8.421648 29 C 10.818407 11.820478 11.681108 10.510629 9.378359 30 C 10.293846 11.396461 11.419680 10.343303 9.121409 31 C 8.937352 10.064402 10.147801 9.122057 7.867759 32 H 7.957385 8.391024 8.115233 7.366317 6.878015 33 H 9.046936 10.005307 10.067671 9.182936 8.135476 34 H 5.091771 5.978428 5.818383 4.709297 3.526897 35 H 6.793384 8.061473 8.385722 7.534691 6.162445 36 H 2.942632 4.261982 5.272409 5.281519 4.281320 37 H 1.084397 2.133399 3.385689 3.873405 3.401984 38 H 2.146846 1.083862 2.157585 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083982 2.147636 40 H 3.395693 3.872715 3.390748 2.142439 1.083568 41 H 8.239195 9.026545 8.651150 7.392610 6.419267 42 H 11.896409 12.887335 12.719959 11.529834 10.419491 43 H 11.021444 12.176231 12.282806 11.252766 9.998132 44 H 6.996833 8.149177 8.469526 7.717609 6.493443 45 H 5.341707 6.429154 6.724692 6.024311 4.851562 46 H 6.461646 7.448805 7.319193 6.159536 4.928049 47 H 6.817028 7.974613 8.117519 7.145049 5.828676 48 H 7.844141 8.946288 8.938137 7.824751 6.542666 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825212 2.428904 1.384948 0.000000 30 C 2.443019 2.785968 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559799 5.492784 6.270256 7.037669 7.091127 33 H 3.049814 3.543569 3.918363 3.899854 3.445982 34 H 3.196771 3.609148 4.993489 5.876986 5.634936 35 H 2.758454 4.040159 4.998692 5.055744 4.099508 36 H 7.296783 8.316124 9.604953 10.031207 9.209435 37 H 8.304622 9.118409 10.487229 11.129041 10.480151 38 H 10.013850 10.597439 11.981623 12.807369 12.337632 39 H 8.131953 8.174666 9.461990 10.593001 10.567300 40 H 5.898284 6.137643 7.480698 8.486305 8.320374 41 H 2.146036 1.081634 2.145994 3.402901 3.867496 42 H 3.908191 3.404878 2.147694 1.083161 2.162224 43 H 3.410124 3.868861 3.377267 2.162205 1.083386 44 H 2.752671 3.992909 4.928468 4.987731 4.059054 45 H 3.461357 4.469134 5.690058 6.121648 5.430987 46 H 3.332389 3.678422 4.770650 5.476086 5.248247 47 H 4.010170 4.743004 5.666719 5.989911 5.425462 48 H 2.668751 3.205895 3.956664 4.270886 3.875542 31 32 33 34 35 31 C 0.000000 32 H 6.399877 0.000000 33 H 2.983875 4.162717 0.000000 34 H 4.434774 5.025316 4.939837 0.000000 35 H 2.823865 7.125627 4.717943 3.490898 0.000000 36 H 7.845959 8.835537 8.537867 5.235519 5.212379 37 H 9.101494 8.415161 9.218574 5.622254 6.806284 38 H 10.990934 9.137520 10.837038 6.999152 8.928242 39 H 9.422524 7.414167 9.463128 4.995926 8.072183 40 H 7.124737 6.525026 7.563274 2.752349 5.623860 41 H 3.367021 5.154711 4.126566 3.169566 4.522650 42 H 3.386795 7.796101 4.661854 6.930401 6.063027 43 H 2.135603 7.883688 3.961805 6.556505 4.572205 44 H 2.821684 5.161012 2.696206 3.633690 2.562634 45 H 4.113857 4.605379 3.796710 2.539862 3.070312 46 H 4.258914 7.389821 6.180169 2.647853 3.061402 47 H 4.432638 8.586470 6.758198 3.889020 2.512482 48 H 3.076706 7.833344 5.640760 3.742878 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336592 0.000000 38 H 4.726897 2.457376 0.000000 39 H 6.291881 4.957346 4.303482 0.000000 40 H 4.747507 4.298108 4.956559 2.472104 0.000000 41 H 8.219267 8.790089 10.064997 7.332744 5.455346 42 H 11.095132 12.212111 13.878733 11.571440 9.507734 43 H 9.719456 11.124053 13.085636 11.529156 9.238617 44 H 5.985757 7.000214 8.945373 8.242304 6.075902 45 H 4.836381 5.447403 7.241166 6.598860 4.561265 46 H 5.816681 6.899129 8.475741 6.380793 4.040715 47 H 5.393027 7.007431 8.908428 7.556068 5.157878 48 H 6.714300 8.125848 9.936785 8.085789 5.700246 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950474 2.518487 0.000000 44 H 4.475718 5.984682 4.538849 0.000000 45 H 4.538493 7.176815 6.087548 1.771949 0.000000 46 H 3.518051 6.435956 6.082670 4.762075 4.411331 47 H 4.911892 6.909357 6.005875 4.906864 4.853027 48 H 3.563924 5.172114 4.573719 4.424116 4.756268 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319106 0.0729731 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 3126.4768132877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343569647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000179 0.000037 -0.000018 Rot= 1.000000 -0.000001 -0.000002 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3647 3468. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000315 0.000001705 0.000001329 2 9 0.000000460 0.000002082 0.000001270 3 9 -0.000001210 -0.000000672 -0.000000844 4 8 -0.000000624 -0.000000033 -0.000000804 5 7 0.000001802 -0.000000401 -0.000000594 6 7 0.000001408 -0.000000818 -0.000001285 7 7 0.000002277 -0.000000650 0.000000331 8 7 0.000000680 0.000000049 0.000001212 9 7 0.000000031 -0.000003453 -0.000001639 10 6 0.000003425 -0.000002014 -0.000000117 11 6 0.000000805 -0.000001471 0.000000126 12 6 0.000000354 0.000000228 0.000000769 13 6 0.000000071 0.000000727 0.000000027 14 6 -0.000000854 0.000000857 0.000000277 15 6 -0.000001219 0.000001581 0.000000841 16 6 -0.000000499 0.000001072 0.000000627 17 6 -0.000000019 0.000001092 0.000001004 18 6 0.000000118 0.000001035 -0.000000986 19 6 0.000000232 -0.000002012 -0.000001845 20 6 0.000000097 -0.000000523 -0.000000020 21 6 0.000000306 0.000000091 -0.000000610 22 6 0.000000973 -0.000001469 -0.000000179 23 6 -0.000000760 -0.000001763 -0.000001105 24 6 -0.000000052 -0.000002011 -0.000001076 25 6 -0.000001454 -0.000000690 -0.000000818 26 6 -0.000000463 0.000000567 0.000000529 27 6 -0.000000877 0.000000278 -0.000000415 28 6 -0.000001676 0.000000210 0.000000047 29 6 -0.000000630 0.000000570 0.000000492 30 6 -0.000000286 0.000001399 0.000000589 31 6 -0.000000084 0.000000958 0.000000854 32 1 0.000002390 -0.000002339 -0.000000969 33 1 0.000001704 -0.000000321 0.000000356 34 1 -0.000000918 -0.000000642 0.000000109 35 1 -0.000000001 0.000001797 0.000000934 36 1 0.000000411 0.000001417 0.000001120 37 1 0.000000893 0.000000113 0.000000102 38 1 0.000000947 -0.000001162 -0.000000667 39 1 -0.000001183 -0.000002181 -0.000001546 40 1 -0.000001139 -0.000000897 -0.000000871 41 1 -0.000001043 -0.000000740 -0.000000706 42 1 -0.000001052 0.000000837 0.000000295 43 1 0.000000038 0.000001903 0.000001156 44 1 0.000001407 0.000000919 0.000000626 45 1 0.000001155 0.000000403 0.000000434 46 1 -0.000002101 0.000000691 0.000000027 47 1 -0.000002179 0.000001931 0.000000849 48 1 -0.000001977 0.000001746 0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003453 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 0.000001112 RMS 0.000000249 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= -1.79D-09 DEPred=-1.89D-09 R= 9.44D-01 Trust test= 9.44D-01 RLast= 5.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00249 0.00288 0.00470 0.00756 Eigenvalues --- 0.00965 0.01014 0.01224 0.01482 0.01652 Eigenvalues --- 0.01836 0.01981 0.02014 0.02070 0.02118 Eigenvalues --- 0.02149 0.02160 0.02176 0.02195 0.02208 Eigenvalues --- 0.02217 0.02231 0.02242 0.02254 0.02273 Eigenvalues --- 0.02290 0.02333 0.02373 0.02458 0.02532 Eigenvalues --- 0.02583 0.02859 0.03296 0.03890 0.04404 Eigenvalues --- 0.04699 0.04919 0.05143 0.05422 0.05592 Eigenvalues --- 0.05656 0.06169 0.06526 0.06868 0.07187 Eigenvalues --- 0.08120 0.08451 0.09241 0.09779 0.12305 Eigenvalues --- 0.14179 0.14641 0.15422 0.15837 0.15963 Eigenvalues --- 0.15986 0.15993 0.16002 0.16007 0.16013 Eigenvalues --- 0.16051 0.16079 0.16325 0.16953 0.18432 Eigenvalues --- 0.19001 0.19777 0.20648 0.21322 0.21994 Eigenvalues --- 0.22318 0.22981 0.23159 0.23630 0.23734 Eigenvalues --- 0.23924 0.24537 0.24634 0.24903 0.25070 Eigenvalues --- 0.25133 0.25672 0.26025 0.26766 0.28223 Eigenvalues --- 0.28997 0.29252 0.30163 0.31441 0.32684 Eigenvalues --- 0.32910 0.34089 0.34492 0.34538 0.34717 Eigenvalues --- 0.34860 0.34920 0.35419 0.35443 0.35500 Eigenvalues --- 0.35529 0.35567 0.35625 0.35790 0.35855 Eigenvalues --- 0.35931 0.36126 0.36635 0.37395 0.38128 Eigenvalues --- 0.39288 0.40109 0.40952 0.42569 0.43352 Eigenvalues --- 0.43608 0.44758 0.45601 0.45870 0.46381 Eigenvalues --- 0.46826 0.47146 0.47347 0.47817 0.48177 Eigenvalues --- 0.48788 0.49826 0.50602 0.52209 0.52579 Eigenvalues --- 0.53529 0.54024 0.55980 0.57045 0.60271 Eigenvalues --- 0.63411 0.74974 1.29841 Eigenvalue 1 is 2.73D-07 Eigenvector: D74 D73 D76 D75 D16 1 -0.31824 -0.31386 -0.30290 -0.29852 -0.26172 D15 D14 D67 D30 D13 1 -0.26112 -0.25497 0.15139 -0.14947 -0.14908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.73529821D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11332 0.00895 0.33291 0.33989 0.20493 Iteration 1 RMS(Cart)= 0.00002670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14188 0.00000 0.00001 0.00000 0.00001 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26447 0.00000 0.00001 0.00000 0.00001 1.26448 D6 -0.84896 0.00000 0.00001 0.00000 0.00001 -0.84895 D7 -2.95000 0.00000 0.00001 0.00000 0.00001 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08665 0.00000 0.00002 0.00000 0.00002 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08129 0.00000 -0.00003 0.00000 -0.00003 -3.08132 D13 0.06784 0.00000 -0.00003 0.00000 -0.00003 0.06781 D14 -1.58260 0.00000 0.00002 0.00000 0.00002 -1.58258 D15 2.55896 0.00000 0.00002 0.00000 0.00002 2.55898 D16 0.51526 0.00000 0.00002 0.00000 0.00002 0.51528 D17 1.48597 0.00000 0.00005 0.00000 0.00004 1.48602 D18 -0.65565 0.00000 0.00005 0.00000 0.00005 -0.65561 D19 -2.69935 0.00000 0.00005 0.00000 0.00005 -2.69931 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00411 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95273 0.00000 0.00001 0.00000 0.00001 0.95273 D31 3.07486 0.00000 0.00001 0.00000 0.00001 3.07486 D32 -1.09202 0.00000 0.00001 0.00000 0.00001 -1.09201 D33 3.07682 0.00000 0.00000 0.00000 0.00000 3.07682 D34 -1.08423 0.00000 0.00000 0.00000 0.00000 -1.08423 D35 1.03208 0.00000 0.00000 0.00000 0.00000 1.03208 D36 -1.11122 0.00000 0.00000 0.00000 0.00000 -1.11121 D37 1.01092 0.00000 0.00000 0.00000 0.00000 1.01092 D38 3.12723 0.00000 0.00000 0.00000 0.00000 3.12723 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08947 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13059 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02309 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00001 1.00706 D55 3.10351 0.00000 0.00000 0.00000 0.00001 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00001 0.00000 0.00001 -1.13153 D58 0.96492 0.00000 0.00001 0.00000 0.00001 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00001 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00001 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36968 0.00000 0.00000 0.00000 0.00000 2.36968 D64 -0.78751 0.00000 0.00000 0.00000 0.00000 -0.78751 D65 -1.76457 0.00000 0.00000 0.00000 0.00000 -1.76457 D66 1.36144 0.00000 0.00000 0.00000 0.00000 1.36143 D67 0.30965 0.00000 0.00000 0.00000 0.00000 0.30965 D68 -2.84754 0.00000 0.00000 0.00000 0.00000 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00001 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83199 0.00000 -0.00003 0.00000 -0.00003 2.83196 D74 -0.30738 0.00000 -0.00003 0.00000 -0.00003 -0.30742 D75 -0.32079 0.00000 -0.00004 0.00000 -0.00004 -0.32082 D76 2.82302 0.00000 -0.00004 0.00000 -0.00004 2.82299 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.903987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927714 6.677279 2 9 0 -2.006958 10.812353 2.835647 3 9 0 2.412117 9.469366 -0.000041 4 8 0 1.072987 8.393424 4.471291 5 7 0 1.117232 11.169758 5.084399 6 7 0 2.151844 10.906614 5.914584 7 7 0 2.699509 12.551024 4.462254 8 7 0 -0.511397 7.358178 6.486238 9 7 0 3.789808 4.281838 11.978551 10 6 0 3.071511 11.759456 5.502980 11 6 0 1.463912 12.145439 4.227274 12 6 0 -0.104880 10.396152 5.145340 13 6 0 -0.064474 9.169027 4.193470 14 6 0 -1.365201 8.319469 4.372189 15 6 0 -1.373790 7.104272 3.433556 16 6 0 -1.499399 7.859324 5.800384 17 6 0 -2.209268 7.235661 8.040558 18 6 0 -0.890956 7.007087 7.765339 19 6 0 2.997851 4.744192 11.268404 20 6 0 0.109673 6.428942 8.681395 21 6 0 -0.108394 6.398427 10.064224 22 6 0 0.832829 5.843575 10.916356 23 6 0 2.017505 5.316122 10.389603 24 6 0 2.251263 5.348859 9.010512 25 6 0 1.300577 5.902540 8.167326 26 6 0 0.062499 9.652373 2.751391 27 6 0 1.188028 9.325421 1.997186 28 6 0 1.313326 9.799627 0.701615 29 6 0 0.353027 10.600217 0.105827 30 6 0 -0.775518 10.932550 0.846866 31 6 0 -0.899206 10.457738 2.141304 32 1 0 4.042633 11.816803 5.973983 33 1 0 0.794343 12.524857 3.468889 34 1 0 0.904590 7.946441 5.320442 35 1 0 -2.219789 8.957076 4.135874 36 1 0 -2.757787 7.022048 8.945776 37 1 0 -1.011560 6.825558 10.485849 38 1 0 0.658248 5.825425 11.985911 39 1 0 3.169967 4.940347 8.605400 40 1 0 1.475384 5.924196 7.098170 41 1 0 1.961322 8.705385 2.430204 42 1 0 0.485540 10.953737 -0.909408 43 1 0 -1.558830 11.555828 0.432534 44 1 0 -0.946233 11.045156 4.900760 45 1 0 -0.210234 10.061457 6.177650 46 1 0 -0.494636 6.482325 3.614681 47 1 0 -2.270415 6.502942 3.599958 48 1 0 -1.365061 7.426687 2.389984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904219 0.000000 3 F 8.727975 5.419683 0.000000 4 O 4.649165 4.244126 4.789962 0.000000 5 N 5.471867 3.865901 5.515396 2.843570 0.000000 6 N 5.993661 5.175362 6.092308 3.092434 1.352359 7 N 7.660606 5.274434 5.430589 4.464447 2.190561 8 N 2.553183 5.243552 7.421312 2.764420 4.375584 9 N 9.348854 12.642896 13.126125 8.980268 10.105219 10 C 7.268999 5.813993 5.996879 4.048290 2.083785 11 C 6.607187 3.969972 5.092215 3.780208 1.344173 12 C 4.096426 3.020895 5.802513 2.419221 1.447666 13 C 4.035575 2.883999 4.879472 1.404479 2.488596 14 C 2.848916 2.997880 5.891248 2.441322 3.846280 15 C 3.717704 3.808971 5.631728 2.953901 5.045657 16 C 1.733256 4.215171 7.178937 2.944303 4.279996 17 C 1.718008 6.318604 9.539281 4.985307 5.939832 18 C 2.539608 6.326719 8.790578 4.077960 5.343042 19 C 8.191605 11.531786 12.233079 7.951273 9.114085 20 C 3.986074 7.607049 9.482235 4.744696 6.035636 21 C 4.704308 8.679840 10.820032 6.054467 7.004743 22 C 6.078622 9.902071 11.610696 6.935292 7.903217 23 C 6.760618 10.171878 11.195975 6.737085 7.951147 24 C 6.292515 9.279610 9.909315 5.591265 7.112191 25 C 4.975494 7.966985 8.981295 4.462844 6.105870 26 C 5.265219 2.373880 3.622785 2.358833 2.976214 27 C 6.429389 3.622419 2.346920 2.646327 3.596870 28 C 7.599752 4.074800 1.344893 4.030587 4.596141 29 C 7.843564 3.614754 2.351570 4.944244 5.068981 30 C 6.923840 2.342252 3.608209 4.795893 4.647091 31 C 5.599969 1.354613 4.065354 3.685075 3.637967 32 H 8.069598 6.888804 6.622538 4.774557 3.125379 33 H 6.765407 3.343793 4.897622 4.260422 2.133173 34 H 4.126962 4.781712 5.735807 0.974273 3.238936 35 H 2.848865 2.275509 6.230794 3.357466 4.114775 36 H 2.453893 7.229373 10.618142 6.047853 6.865094 37 H 4.432344 8.683948 11.343068 6.555795 7.251172 38 H 6.777323 10.756399 12.649800 7.952116 8.740906 39 H 7.114983 9.724765 9.753972 5.780305 7.444241 40 H 4.914959 7.361378 7.989388 3.627604 5.630229 41 H 6.571664 4.511202 2.587079 2.247775 3.718921 42 H 8.877736 4.500886 2.596537 5.987672 6.030872 43 H 7.363193 2.555098 4.506536 5.765312 5.380540 44 H 4.130777 2.333244 6.146502 3.360562 2.075365 45 H 3.541996 3.867951 6.737297 2.709363 2.045897 46 H 4.208325 4.652220 5.517050 2.616013 5.170128 47 H 3.467257 4.384588 6.609522 3.938462 5.954737 48 H 4.613219 3.474678 4.914452 3.348209 5.237579 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473370 6.432113 0.000000 9 N 9.129199 11.227774 7.624286 0.000000 10 C 1.320055 1.359439 5.759798 9.917850 0.000000 11 C 2.203396 1.321520 5.650011 11.283984 2.088249 12 C 2.438260 3.602037 3.345527 9.962239 3.475048 13 C 3.300531 4.376043 2.955621 9.967326 4.273118 14 C 4.630541 5.868223 2.474321 10.036600 5.726833 15 C 5.748339 6.878742 3.182304 10.375251 6.761210 16 C 4.757162 6.436883 1.302955 8.885036 6.016036 17 C 6.083992 8.071768 2.305144 7.760269 7.402071 18 C 5.281121 7.384920 1.379649 6.862047 6.588204 19 C 8.206983 10.361434 6.482042 1.159860 9.080720 20 C 5.645817 7.873264 2.463316 5.387456 6.876714 21 C 6.530845 8.781847 3.726328 4.831209 7.723819 22 C 7.238224 9.493672 4.871028 3.508704 8.325503 23 C 7.162223 9.377761 5.079527 2.595296 8.155156 24 C 6.362648 8.529874 4.247542 3.509261 7.353322 25 C 5.553401 7.738663 2.868482 4.832017 6.673711 26 C 3.993028 4.275869 4.420607 11.308226 4.589684 27 C 4.333026 4.331933 5.187454 11.481926 4.665042 28 C 5.394774 4.861492 6.538513 12.796416 5.475879 29 C 6.088619 5.318843 7.208862 13.881461 6.153312 30 C 5.852511 5.269374 6.681947 13.747312 6.096130 31 C 4.873196 4.766488 5.351273 12.525974 5.363015 32 H 2.099298 2.151369 6.393820 9.638177 1.080838 33 H 3.231555 2.148748 6.124045 12.220251 3.147835 34 H 3.266691 5.016015 1.926176 8.129220 4.389527 35 H 5.106435 6.101022 3.316517 10.930722 6.141674 36 H 6.955750 8.969594 3.347922 7.718645 8.262965 37 H 6.896275 9.101466 4.065801 5.634874 8.114420 38 H 8.056695 10.295914 5.827848 3.491330 9.113998 39 H 6.623700 8.678098 4.887657 3.492275 7.492326 40 H 5.165556 7.236117 2.525483 5.645531 6.256398 41 H 4.125847 4.411699 4.937683 10.680920 4.472340 42 H 7.024646 6.025590 8.283568 14.883948 6.960973 43 H 6.651576 5.946639 7.440747 14.657059 6.869567 44 H 3.262685 3.968798 4.036908 10.875095 4.124944 45 H 2.522480 4.196085 2.737452 9.113440 3.756092 46 H 5.645152 6.910141 3.002206 9.651577 6.643131 47 H 6.656290 7.875468 3.486572 10.576410 7.732309 48 H 6.074646 6.861040 4.184821 11.331521 6.938790 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346062 1.553553 0.000000 14 C 4.760559 2.549272 1.563835 0.000000 15 C 5.839170 3.921328 2.560272 1.535517 0.000000 16 C 5.443038 2.968040 2.521211 1.506480 2.487521 17 C 7.220755 4.774877 4.810212 3.917145 4.683990 18 C 6.668281 4.355236 4.256208 3.668886 4.359693 19 C 10.330002 8.891767 8.888852 8.909356 9.277181 20 C 7.372347 5.318692 5.261166 4.931390 5.495139 21 C 8.340880 6.338552 6.491834 6.137527 6.787136 22 C 9.211708 7.410121 7.553872 7.333997 7.902584 23 C 9.215222 7.603520 7.587593 7.528085 7.942604 24 C 8.348220 6.779833 6.569643 6.589186 6.879312 25 C 7.384069 5.594664 5.322108 5.229817 5.568212 26 C 3.218317 2.512413 1.526217 2.538100 3.003514 27 C 3.605815 3.567765 2.533156 3.629265 3.682333 28 C 4.237426 4.702536 3.806447 4.778963 4.684979 29 C 4.539615 5.064387 4.351027 5.133806 5.126139 30 C 4.232411 4.383419 3.849073 4.427621 4.658821 31 C 3.575462 3.107890 2.562995 3.125091 3.625035 32 H 3.131900 4.461699 5.200891 6.636396 7.615731 33 H 1.080477 2.854904 3.538952 4.812990 5.838219 34 H 4.374864 2.655330 1.924543 2.488029 3.075810 35 H 4.872746 2.750055 2.166477 1.092111 2.154495 36 H 8.144700 5.732871 5.869231 4.953816 5.683906 37 H 8.578977 6.487854 6.781066 6.303465 7.067088 38 H 10.039329 8.262405 8.510237 8.263375 8.882985 39 H 8.601858 7.243097 6.914366 7.064439 7.216389 40 H 6.851718 5.129247 4.619239 4.608387 4.789548 41 H 3.912908 3.807867 2.725421 3.871175 3.833178 42 H 5.363102 6.108966 5.433881 6.185457 6.093999 43 H 4.887194 5.066494 4.698358 5.102195 5.371845 44 H 2.733680 1.090367 2.190348 2.807898 4.226827 45 H 3.309034 1.090314 2.180516 2.761913 4.198674 46 H 6.023457 4.220530 2.781798 2.169516 1.092033 47 H 6.795329 4.715383 3.510903 2.171526 1.092348 48 H 5.800460 4.242378 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613660 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716932 3.034775 2.503546 3.719584 1.400250 22 C 5.972914 4.411629 3.775461 2.453549 2.420880 23 C 6.316440 5.202716 4.266763 1.435436 2.792161 24 C 5.538485 4.939349 3.764800 2.453792 2.421013 25 C 4.155873 3.756633 2.486853 3.720107 1.399863 26 C 3.866641 6.243134 5.748591 10.258950 6.749644 27 C 4.882215 7.240930 6.555032 10.498505 7.364176 28 C 6.137886 8.534793 7.909067 11.834361 8.745696 29 C 6.585739 8.991416 8.551386 12.879878 9.539346 30 C 5.874187 8.214125 7.955367 12.694194 9.079973 31 C 4.527787 6.848302 6.598245 11.451447 7.747376 32 H 6.812187 8.021463 7.119173 8.896308 7.199118 33 H 5.697747 7.609037 7.193435 11.235064 8.049794 34 H 2.452978 4.195278 3.175516 7.072086 3.772361 35 H 2.120050 4.267311 4.329119 9.790054 5.699089 36 H 3.489708 1.079779 2.208781 6.611399 2.940068 37 H 4.822887 2.753568 2.729225 4.584742 2.161139 38 H 6.859514 5.077127 4.648611 2.675374 3.403673 39 H 6.179929 5.875686 4.633380 2.675761 3.403981 40 H 3.778664 4.023021 2.686510 4.593601 2.150938 41 H 4.904133 7.143528 6.283580 9.740597 6.905664 42 H 7.650927 10.059224 9.629228 13.898535 10.611247 43 H 6.517783 8.773195 8.654891 13.585942 9.854572 44 H 3.356313 5.095669 4.951250 9.787995 6.059503 45 H 2.579470 3.930864 3.509034 8.030000 4.423375 46 H 2.771818 4.805816 4.202429 8.590580 5.102905 47 H 2.697428 4.501061 4.416727 9.468522 5.611711 48 H 3.440356 5.716482 5.412512 10.249738 6.538516 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005929 9.042511 8.998189 7.904904 6.702719 27 C 8.679004 9.581285 9.337835 8.132051 7.056870 28 C 10.062202 10.964587 10.698355 9.472425 8.421657 29 C 10.818393 11.820465 11.681104 10.510636 9.378368 30 C 10.293834 11.396451 11.419679 10.343313 9.121421 31 C 8.937340 10.064392 10.147800 9.122068 7.867771 32 H 7.957379 8.391028 8.115275 7.366397 6.878091 33 H 9.046907 10.005288 10.067685 9.182982 8.135520 34 H 5.091754 5.978416 5.818380 4.709307 3.526909 35 H 6.793380 8.061470 8.385722 7.534695 6.162448 36 H 2.942637 4.261984 5.272403 5.281508 4.281308 37 H 1.084397 2.133401 3.385690 3.873405 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239177 9.026529 8.651144 7.392617 6.419275 42 H 11.896395 12.887322 12.719955 11.529841 10.419500 43 H 11.021434 12.176223 12.282806 11.252777 9.998144 44 H 6.996815 8.149166 8.469532 7.717632 6.493467 45 H 5.341687 6.429141 6.724699 6.024338 4.851593 46 H 6.461643 7.448801 7.319184 6.159521 4.928034 47 H 6.817038 7.974621 8.117517 7.145039 5.828664 48 H 7.844138 8.946283 8.938128 7.824740 6.542655 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559795 5.492782 6.270246 7.037651 7.091108 33 H 3.049847 3.543626 3.918422 3.899896 3.445999 34 H 3.196771 3.609148 4.993488 5.876985 5.634935 35 H 2.758454 4.040158 4.998692 5.055746 4.099511 36 H 7.296783 8.316122 9.604952 10.031209 9.209439 37 H 8.304597 9.118383 10.487203 11.129016 10.480129 38 H 10.013831 10.597418 11.981601 12.807349 12.337615 39 H 8.131972 8.174683 9.462005 10.593017 10.567318 40 H 5.898308 6.137666 7.480719 8.486326 8.320396 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752667 3.992906 4.928466 4.987728 4.059050 45 H 3.461356 4.469135 5.690057 6.121647 5.430986 46 H 3.332397 3.678430 4.770657 5.476095 5.248257 47 H 4.010171 4.743005 5.666721 5.989913 5.425465 48 H 2.668749 3.205893 3.956664 4.270889 3.875546 31 32 33 34 35 31 C 0.000000 32 H 6.399864 0.000000 33 H 2.983885 4.162719 0.000000 34 H 4.434773 5.025349 4.939869 0.000000 35 H 2.823868 7.125630 4.717936 3.490892 0.000000 36 H 7.845963 8.835550 8.537847 5.235510 5.212383 37 H 9.101472 8.415125 9.218516 5.622228 6.806274 38 H 10.990918 9.137503 10.837001 6.999134 8.928237 39 H 9.422543 7.414280 9.463199 4.995946 8.072189 40 H 7.124760 6.525135 7.563348 2.752380 5.623865 41 H 3.367021 5.154721 4.126630 3.169566 4.522648 42 H 3.386795 7.796079 4.661894 6.930401 6.063030 43 H 2.135603 7.883664 3.961804 6.556505 4.572210 44 H 2.821679 5.161011 2.696178 3.633692 2.562630 45 H 4.113856 4.605387 3.796696 2.539869 3.070312 46 H 4.258923 7.389842 6.180204 2.647846 3.061402 47 H 4.432640 8.586483 6.758209 3.889012 2.512478 48 H 3.076708 7.833347 5.640780 3.742866 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726904 2.457379 0.000000 39 H 6.291868 4.957346 4.303482 0.000000 40 H 4.747490 4.298105 4.956559 2.472107 0.000000 41 H 8.219264 8.790062 10.064974 7.332760 5.455370 42 H 11.095134 12.212086 13.878713 11.571455 9.507754 43 H 9.719463 11.124033 13.085621 11.529174 9.238639 44 H 5.985757 7.000178 8.945352 8.242339 6.075942 45 H 4.836379 5.447361 7.241141 6.598901 4.561315 46 H 5.816677 6.899128 8.475740 6.380775 4.040691 47 H 5.393031 7.007446 8.908441 7.556051 5.157853 48 H 6.714300 8.125844 9.936782 8.085775 5.700230 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475719 5.984679 4.538845 0.000000 45 H 4.538495 7.176814 6.087546 1.771950 0.000000 46 H 3.518055 6.435965 6.082680 4.762076 4.411336 47 H 4.911892 6.909359 6.005879 4.906858 4.853028 48 H 3.563918 5.172117 4.573725 4.424108 4.756265 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319102 0.0729730 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4762109967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4337547342 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000025 0.000004 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3672 3511. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3672 3511. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000013 0.000001949 0.000001214 2 9 0.000000394 0.000001895 0.000001269 3 9 -0.000001620 -0.000000541 -0.000000657 4 8 -0.000000490 -0.000000308 -0.000000424 5 7 0.000001582 -0.000000719 0.000000058 6 7 0.000001539 -0.000001040 -0.000000478 7 7 0.000002292 -0.000001553 -0.000000442 8 7 -0.000000319 0.000000325 0.000000330 9 7 -0.000000134 -0.000003104 -0.000002028 10 6 0.000002150 -0.000001612 -0.000000537 11 6 0.000001666 -0.000000402 0.000000204 12 6 0.000001147 0.000000481 0.000000461 13 6 -0.000000043 0.000000340 0.000000383 14 6 -0.000000567 0.000001234 0.000000595 15 6 -0.000001721 0.000001328 0.000000423 16 6 -0.000000246 0.000001155 0.000000748 17 6 0.000000271 0.000001254 0.000000879 18 6 0.000000038 0.000000491 0.000000058 19 6 0.000000064 -0.000002511 -0.000001489 20 6 -0.000000092 -0.000000297 -0.000000216 21 6 0.000000461 -0.000000374 -0.000000039 22 6 0.000000299 -0.000001019 -0.000000527 23 6 -0.000000056 -0.000001810 -0.000001171 24 6 -0.000000598 -0.000001690 -0.000001344 25 6 -0.000000508 -0.000001004 -0.000000776 26 6 -0.000000358 0.000000515 0.000000229 27 6 -0.000000897 -0.000000048 -0.000000207 28 6 -0.000001005 0.000000033 -0.000000260 29 6 -0.000000844 0.000000743 0.000000306 30 6 -0.000000315 0.000001359 0.000000811 31 6 -0.000000067 0.000001233 0.000000709 32 1 0.000002286 -0.000002423 -0.000001011 33 1 0.000001724 -0.000000013 0.000000326 34 1 -0.000000518 -0.000000315 -0.000000294 35 1 -0.000000277 0.000001779 0.000001080 36 1 0.000000425 0.000001456 0.000001009 37 1 0.000000942 0.000000119 0.000000306 38 1 0.000000872 -0.000001146 -0.000000474 39 1 -0.000000976 -0.000002233 -0.000001643 40 1 -0.000000974 -0.000000946 -0.000000776 41 1 -0.000001090 -0.000000611 -0.000000604 42 1 -0.000000987 0.000000802 0.000000275 43 1 -0.000000078 0.000001905 0.000001184 44 1 0.000001363 0.000000863 0.000000848 45 1 0.000001210 0.000000251 0.000000401 46 1 -0.000002012 0.000000789 0.000000053 47 1 -0.000002004 0.000001922 0.000000751 48 1 -0.000001914 0.000001498 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000219 RMS 0.000000057 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 DE= 3.77D-11 DEPred=-6.90D-11 R=-5.47D-01 Trust test=-5.47D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00123 0.00307 0.00352 0.00558 Eigenvalues --- 0.00710 0.00946 0.01311 0.01406 0.01713 Eigenvalues --- 0.01819 0.01875 0.01970 0.02060 0.02066 Eigenvalues --- 0.02149 0.02170 0.02174 0.02192 0.02203 Eigenvalues --- 0.02212 0.02226 0.02242 0.02246 0.02250 Eigenvalues --- 0.02258 0.02298 0.02314 0.02421 0.02483 Eigenvalues --- 0.02617 0.03313 0.03554 0.03925 0.04214 Eigenvalues --- 0.04566 0.04830 0.05081 0.05361 0.05518 Eigenvalues --- 0.05701 0.05838 0.06388 0.07121 0.07546 Eigenvalues --- 0.08225 0.09118 0.09381 0.10688 0.11753 Eigenvalues --- 0.13397 0.14220 0.14733 0.15168 0.15878 Eigenvalues --- 0.15958 0.15990 0.15996 0.16005 0.16007 Eigenvalues --- 0.16013 0.16027 0.16067 0.17344 0.18133 Eigenvalues --- 0.18508 0.19018 0.21042 0.21132 0.21566 Eigenvalues --- 0.22144 0.22241 0.22520 0.23067 0.23310 Eigenvalues --- 0.23649 0.24197 0.24530 0.24847 0.24919 Eigenvalues --- 0.25197 0.25818 0.25894 0.26202 0.27008 Eigenvalues --- 0.28247 0.30074 0.30545 0.31116 0.32465 Eigenvalues --- 0.32980 0.34049 0.34481 0.34546 0.34601 Eigenvalues --- 0.34659 0.35073 0.35207 0.35457 0.35503 Eigenvalues --- 0.35532 0.35570 0.35597 0.35637 0.35900 Eigenvalues --- 0.35958 0.36079 0.36119 0.37256 0.38185 Eigenvalues --- 0.39241 0.40268 0.40602 0.42024 0.42433 Eigenvalues --- 0.43602 0.44232 0.45641 0.45914 0.46127 Eigenvalues --- 0.46972 0.47114 0.47360 0.47977 0.48155 Eigenvalues --- 0.48405 0.49468 0.52033 0.52179 0.52967 Eigenvalues --- 0.53408 0.54682 0.56022 0.59825 0.61816 Eigenvalues --- 0.64339 0.80919 1.27278 Eigenvalue 1 is 1.20D-10 Eigenvector: D76 D75 D6 D74 D7 1 0.29138 0.27488 0.25438 0.25075 0.24328 D19 D5 D73 D17 D18 1 -0.24125 0.23699 0.23424 -0.22877 -0.22781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.67459147D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.86793 0.14557 -0.00595 0.19483 -0.20239 Iteration 1 RMS(Cart)= 0.00004523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 -0.00001 -0.00001 3.27537 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55984 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 -0.00001 0.00000 2.54011 R9 2.73569 0.00000 0.00000 0.00001 0.00001 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49732 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 -0.00001 -0.00001 1.86029 A18 1.93134 0.00000 0.00000 0.00001 0.00001 1.93135 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89709 0.00000 0.00000 0.00001 0.00001 1.89710 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00001 0.00001 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09184 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08885 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00001 0.00001 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 -0.00001 -0.00001 2.11827 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14150 A85 3.14189 0.00000 0.00000 -0.00001 -0.00001 3.14188 D1 0.00026 0.00000 0.00000 -0.00001 -0.00001 0.00025 D2 3.12762 0.00000 0.00000 -0.00002 -0.00002 3.12760 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 -0.00001 -0.00001 -3.11311 D5 1.26448 0.00000 0.00000 0.00004 0.00004 1.26452 D6 -0.84895 0.00000 0.00000 0.00004 0.00004 -0.84892 D7 -2.94999 0.00000 0.00000 0.00004 0.00004 -2.94995 D8 0.00508 0.00000 0.00000 0.00001 0.00001 0.00509 D9 3.08667 0.00000 0.00000 0.00002 0.00001 3.08668 D10 -0.00608 0.00000 0.00000 -0.00002 -0.00002 -0.00611 D11 -3.14014 0.00000 0.00000 -0.00002 -0.00002 -3.14016 D12 -3.08132 0.00000 0.00000 -0.00002 -0.00002 -3.08134 D13 0.06781 0.00000 0.00000 -0.00002 -0.00002 0.06779 D14 -1.58258 0.00000 0.00000 -0.00007 -0.00007 -1.58265 D15 2.55898 0.00000 0.00000 -0.00007 -0.00007 2.55891 D16 0.51528 0.00000 0.00000 -0.00007 -0.00007 0.51521 D17 1.48602 0.00000 -0.00001 -0.00006 -0.00007 1.48595 D18 -0.65561 0.00000 -0.00001 -0.00006 -0.00007 -0.65567 D19 -2.69931 0.00000 -0.00001 -0.00007 -0.00007 -2.69938 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13199 D22 -0.00086 0.00000 0.00000 -0.00001 -0.00001 -0.00087 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00002 0.00002 0.00414 D25 3.13783 0.00000 0.00000 0.00002 0.00001 3.13784 D26 -0.00853 0.00000 0.00000 0.00001 0.00001 -0.00852 D27 -3.13584 0.00000 0.00000 0.00002 0.00002 -3.13582 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95273 0.00000 0.00000 0.00001 0.00001 0.95274 D31 3.07486 0.00000 0.00000 0.00001 0.00001 3.07487 D32 -1.09201 0.00000 0.00000 0.00001 0.00001 -1.09200 D33 3.07682 0.00000 0.00000 0.00000 0.00000 3.07682 D34 -1.08423 0.00000 0.00000 0.00000 0.00000 -1.08424 D35 1.03208 0.00000 0.00000 0.00000 0.00000 1.03208 D36 -1.11121 0.00000 0.00000 0.00002 0.00002 -1.11119 D37 1.01092 0.00000 0.00000 0.00002 0.00002 1.01094 D38 3.12723 0.00000 0.00000 0.00003 0.00002 3.12725 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D40 1.08946 0.00000 0.00000 0.00001 0.00001 1.08947 D41 -3.13059 0.00000 0.00000 0.00001 0.00001 -3.13059 D42 3.12830 0.00000 0.00000 0.00001 0.00001 3.12831 D43 -1.02310 0.00000 0.00000 0.00001 0.00001 -1.02309 D44 1.04003 0.00000 0.00000 0.00001 0.00001 1.04004 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06453 D48 -0.02879 0.00000 0.00000 -0.00002 -0.00002 -0.02881 D49 -3.13850 0.00000 0.00000 -0.00001 -0.00001 -3.13851 D50 2.04345 0.00000 0.00000 -0.00002 -0.00002 2.04343 D51 -1.06626 0.00000 0.00000 -0.00001 -0.00002 -1.06627 D52 -2.13104 0.00000 0.00000 -0.00001 -0.00001 -2.13106 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04243 D54 1.00706 0.00000 0.00000 0.00003 0.00003 1.00708 D55 3.10352 0.00000 0.00000 0.00003 0.00003 3.10355 D56 -1.08916 0.00000 0.00000 0.00002 0.00002 -1.08914 D57 -1.13153 0.00000 0.00000 0.00003 0.00003 -1.13151 D58 0.96493 0.00000 0.00000 0.00002 0.00002 0.96495 D59 3.05544 0.00000 0.00000 0.00002 0.00002 3.05545 D60 3.08502 0.00000 0.00000 0.00003 0.00003 3.08505 D61 -1.10170 0.00000 0.00000 0.00002 0.00002 -1.10168 D62 0.98881 0.00000 0.00000 0.00002 0.00002 0.98882 D63 2.36968 0.00000 0.00000 0.00001 0.00001 2.36968 D64 -0.78751 0.00000 0.00000 0.00000 -0.00001 -0.78751 D65 -1.76457 0.00000 0.00000 0.00001 0.00001 -1.76456 D66 1.36143 0.00000 0.00000 0.00000 0.00000 1.36143 D67 0.30965 0.00000 0.00000 0.00001 0.00001 0.30966 D68 -2.84754 0.00000 0.00000 0.00000 0.00000 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 -0.00001 -0.00001 3.13763 D71 3.10445 0.00000 0.00000 0.00001 0.00001 3.10446 D72 -0.02644 0.00000 0.00000 0.00001 0.00001 -0.02643 D73 2.83196 0.00000 0.00001 0.00003 0.00004 2.83200 D74 -0.30742 0.00000 0.00001 0.00004 0.00004 -0.30738 D75 -0.32082 0.00000 0.00001 0.00004 0.00004 -0.32078 D76 2.82299 0.00000 0.00001 0.00004 0.00005 2.82303 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02753 0.00000 0.00000 0.00001 0.00001 -0.02752 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00001 0.00001 3.11186 D81 -3.13624 0.00000 0.00000 -0.00001 -0.00001 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 -0.00001 -0.00001 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00039 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 -0.00001 -0.00001 -3.13156 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00001 0.00001 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 -0.00001 -0.00001 -0.02215 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 -0.00001 -0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14023 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00001 0.00001 -0.00873 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 0.000230 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.450939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992894 7.927725 6.677286 2 9 0 -2.006979 10.812340 2.835646 3 9 0 2.412115 9.469397 -0.000035 4 8 0 1.072987 8.393430 4.471280 5 7 0 1.117256 11.169759 5.084373 6 7 0 2.151855 10.906659 5.914588 7 7 0 2.699540 12.550995 4.462184 8 7 0 -0.511389 7.358187 6.486247 9 7 0 3.789790 4.281838 11.978586 10 6 0 3.071527 11.759483 5.502957 11 6 0 1.463951 12.145383 4.227194 12 6 0 -0.104865 10.396159 5.145344 13 6 0 -0.064475 9.169037 4.193471 14 6 0 -1.365201 8.319481 4.372203 15 6 0 -1.373801 7.104282 3.433574 16 6 0 -1.499392 7.859340 5.800396 17 6 0 -2.209267 7.235653 8.040559 18 6 0 -0.890953 7.007081 7.765343 19 6 0 2.997838 4.744182 11.268428 20 6 0 0.109673 6.428929 8.681401 21 6 0 -0.108427 6.398359 10.064223 22 6 0 0.832792 5.843507 10.916359 23 6 0 2.017498 5.316112 10.389617 24 6 0 2.251289 5.348903 9.010534 25 6 0 1.300604 5.902580 8.167344 26 6 0 0.062491 9.652383 2.751395 27 6 0 1.188024 9.325442 1.997191 28 6 0 1.313317 9.799649 0.701621 29 6 0 0.353012 10.600228 0.105830 30 6 0 -0.775536 10.932551 0.846870 31 6 0 -0.899221 10.457741 2.141310 32 1 0 4.042640 11.816863 5.973975 33 1 0 0.794398 12.524748 3.468767 34 1 0 0.904584 7.946418 5.320413 35 1 0 -2.219788 8.957091 4.135890 36 1 0 -2.757788 7.022040 8.945775 37 1 0 -1.011620 6.825442 10.485841 38 1 0 0.658182 5.825311 11.985908 39 1 0 3.170015 4.940433 8.605429 40 1 0 1.475437 5.924278 7.098193 41 1 0 1.961324 8.705410 2.430205 42 1 0 0.485517 10.953750 -0.909405 43 1 0 -1.558854 11.555819 0.432532 44 1 0 -0.946216 11.045172 4.900781 45 1 0 -0.210189 10.061466 6.177658 46 1 0 -0.494665 6.482314 3.614707 47 1 0 -2.270440 6.502970 3.599970 48 1 0 -1.365059 7.426690 2.390000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904205 0.000000 3 F 8.727972 5.419684 0.000000 4 O 4.649165 4.244127 4.789950 0.000000 5 N 5.471882 3.865923 5.515350 2.843562 0.000000 6 N 5.993680 5.175392 6.092308 3.092477 1.352359 7 N 7.660621 5.274455 5.430493 4.464427 2.190561 8 N 2.553181 5.243553 7.421317 2.764430 4.375594 9 N 9.348854 12.642916 13.126162 8.980304 10.105250 10 C 7.269017 5.814022 5.996852 4.048312 2.083785 11 C 6.607197 3.969984 5.092090 3.780157 1.344171 12 C 4.096428 3.020919 5.802500 2.419220 1.447672 13 C 4.035571 2.884000 4.879468 1.404480 2.488590 14 C 2.848906 2.997871 5.891255 2.441321 3.846279 15 C 3.717686 3.808953 5.631749 2.953897 5.045652 16 C 1.733251 4.215163 7.178939 2.944306 4.280001 17 C 1.718007 6.318601 9.539283 4.985318 5.939863 18 C 2.539608 6.326722 8.790583 4.077975 5.343069 19 C 8.191605 11.531806 12.233110 7.951307 9.114119 20 C 3.986074 7.607060 9.482248 4.744719 6.035669 21 C 4.704301 8.679865 10.820060 6.054508 7.004817 22 C 6.078616 9.902097 11.610728 6.935333 7.903287 23 C 6.760618 10.171893 11.195998 6.737114 7.951178 24 C 6.292522 9.279614 9.909324 5.591277 7.112183 25 C 4.975501 7.966985 8.981298 4.462850 6.105858 26 C 5.265210 2.373880 3.622787 2.358827 2.976196 27 C 6.429383 3.622419 2.346920 2.646317 3.596832 28 C 7.599745 4.074798 1.344895 4.030575 4.596102 29 C 7.843557 3.614754 2.351572 4.944236 5.068956 30 C 6.923829 2.342250 3.608210 4.795886 4.647081 31 C 5.599958 1.354611 4.065357 3.685071 3.637962 32 H 8.069620 6.888836 6.622537 4.774602 3.125381 33 H 6.765412 3.343785 4.897423 4.260332 2.133170 34 H 4.126958 4.781712 5.735790 0.974273 3.238961 35 H 2.848856 2.275494 6.230799 3.357465 4.114776 36 H 2.453891 7.229368 10.618143 6.047864 6.865127 37 H 4.432331 8.683983 11.343106 6.555846 7.251280 38 H 6.777313 10.756433 12.649841 7.952166 8.741000 39 H 7.114991 9.724760 9.753971 5.780303 7.444203 40 H 4.914972 7.361364 7.989373 3.627582 5.630172 41 H 6.571664 4.511204 2.587075 2.247767 3.718881 42 H 8.877728 4.500882 2.596543 5.987665 6.030847 43 H 7.363185 2.555100 4.506535 5.765308 5.380541 44 H 4.130779 2.333283 6.146499 3.360564 2.075367 45 H 3.542023 3.867985 6.737278 2.709357 2.045897 46 H 4.208296 4.652221 5.517100 2.616030 5.170140 47 H 3.467239 4.384549 6.609542 3.938468 5.954734 48 H 4.613210 3.474664 4.914465 3.348191 5.237566 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473401 6.432120 0.000000 9 N 9.129247 11.227819 7.624293 0.000000 10 C 1.320055 1.359439 5.759823 9.917905 0.000000 11 C 2.203394 1.321522 5.650004 11.284012 2.088250 12 C 2.438264 3.602044 3.345528 9.962251 3.475055 13 C 3.300559 4.376029 2.955628 9.967351 4.273133 14 C 4.630564 5.868214 2.474321 10.036611 5.726846 15 C 5.748369 6.878723 3.182300 10.375264 6.761226 16 C 4.757184 6.436884 1.302956 8.885043 6.016052 17 C 6.084030 8.071804 2.305143 7.760268 7.402110 18 C 5.281163 7.384950 1.379648 6.862049 6.588244 19 C 8.207034 10.361480 6.482048 1.159860 9.080778 20 C 5.645868 7.873303 2.463319 5.387457 6.876764 21 C 6.530935 8.781940 3.726333 4.831205 7.723918 22 C 7.238311 9.493763 4.871034 3.508699 8.325601 23 C 7.162273 9.377803 5.079531 2.595297 8.155210 24 C 6.362659 8.529863 4.247545 3.509265 7.353328 25 C 5.553408 7.738647 2.868483 4.832020 6.673712 26 C 3.993049 4.275837 4.420610 11.308252 4.589690 27 C 4.333037 4.331866 5.187458 11.481958 4.665033 28 C 5.394779 4.861415 6.538516 12.796449 5.475863 29 C 6.088629 5.318788 7.208865 13.881492 6.153305 30 C 5.852526 5.269346 6.681948 13.747338 6.096134 31 C 4.873215 4.766472 5.351274 12.525997 5.363025 32 H 2.099301 2.151367 6.393857 9.638251 1.080838 33 H 3.231554 2.148751 6.124020 12.220268 3.147836 34 H 3.266765 5.016030 1.926179 8.129258 4.389582 35 H 5.106451 6.101017 3.316519 10.930732 6.141684 36 H 6.955786 8.969636 3.347922 7.718642 8.263006 37 H 6.896395 9.101600 4.065808 5.634869 8.114554 38 H 8.056804 10.296039 5.827854 3.491322 9.114126 39 H 6.623679 8.678046 4.887658 3.492285 7.492294 40 H 5.165519 7.236046 2.525480 5.645536 6.256349 41 H 4.125860 4.411625 4.937691 10.680958 4.472328 42 H 7.024655 6.025534 8.283572 14.883983 6.960965 43 H 6.651594 5.946628 7.440750 14.657085 6.869579 44 H 3.262673 3.968805 4.036909 10.875098 4.124938 45 H 2.522461 4.196086 2.737457 9.113435 3.756081 46 H 5.645206 6.910142 3.002195 9.651586 6.643171 47 H 6.656323 7.875452 3.486582 10.576438 7.732328 48 H 6.074668 6.861007 4.184816 11.331529 6.938796 11 12 13 14 15 11 C 0.000000 12 C 2.522691 0.000000 13 C 3.346021 1.553552 0.000000 14 C 4.760531 2.549272 1.563835 0.000000 15 C 5.839124 3.921328 2.560272 1.535515 0.000000 16 C 5.443026 2.968038 2.521211 1.506477 2.487515 17 C 7.220784 4.774890 4.810217 3.917138 4.683969 18 C 6.668299 4.355247 4.256218 3.668884 4.359681 19 C 10.330032 8.891781 8.888876 8.909366 9.277189 20 C 7.372372 5.318706 5.261182 4.931393 5.495133 21 C 8.340957 6.338595 6.491866 6.137531 6.787121 22 C 9.211782 7.410159 7.553904 7.334004 7.902574 23 C 9.215249 7.603532 7.587613 7.528091 7.942607 24 C 8.348197 6.779820 6.569649 6.589193 6.879326 25 C 7.384040 5.594647 5.322109 5.229821 5.568223 26 C 3.218249 2.512410 1.526213 2.538099 3.003518 27 C 3.605707 3.567753 2.533152 3.629269 3.682349 28 C 4.237314 4.702525 3.806442 4.778967 4.684994 29 C 4.539530 5.064385 4.351024 5.133809 5.126149 30 C 4.232359 4.383423 3.849069 4.427619 4.658820 31 C 3.575421 3.107896 2.562992 3.125088 3.625032 32 H 3.131900 4.461707 5.200920 6.636422 7.615766 33 H 1.080477 2.854904 3.538877 4.812934 5.838131 34 H 4.374852 2.655347 1.924544 2.488012 3.075775 35 H 4.872728 2.750057 2.166475 1.092112 2.154493 36 H 8.144736 5.732883 5.869235 4.953808 5.683884 37 H 8.579096 6.487922 6.781109 6.303471 7.067064 38 H 10.039433 8.262458 8.510277 8.263382 8.882970 39 H 8.601796 7.243064 6.914361 7.064443 7.216411 40 H 6.851636 5.129200 4.619221 4.608389 4.789572 41 H 3.912795 3.807854 2.725420 3.871184 3.833199 42 H 5.363019 6.108964 5.433878 6.185459 6.094008 43 H 4.887167 5.066507 4.698357 5.102194 5.371841 44 H 2.733696 1.090367 2.190351 2.807905 4.226835 45 H 3.309043 1.090314 2.180518 2.761926 4.198682 46 H 6.023427 4.220542 2.781818 2.169520 1.092032 47 H 6.795287 4.715382 3.510904 2.171524 1.092349 48 H 5.800401 4.242376 2.824854 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431303 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734898 6.613661 5.702193 0.000000 20 C 3.596575 2.537511 1.474678 4.227597 0.000000 21 C 4.716934 3.034766 2.503545 3.719583 1.400250 22 C 5.972917 4.411623 3.775461 2.453547 2.420879 23 C 6.316444 5.202716 4.266764 1.435437 2.792160 24 C 5.538492 4.939356 3.764803 2.453794 2.421013 25 C 4.155878 3.756641 2.486855 3.720109 1.399863 26 C 3.866638 6.243133 5.748595 10.258973 6.749655 27 C 4.882215 7.240931 6.555037 10.498533 7.364189 28 C 6.137886 8.534792 7.909071 11.834389 8.745708 29 C 6.585738 8.991415 8.551391 12.879905 9.539359 30 C 5.874183 8.214122 7.955370 12.694217 9.079983 31 C 4.527782 6.848300 6.598248 11.451468 7.747386 32 H 6.812212 8.021508 7.119223 8.896385 7.199182 33 H 5.697719 7.609061 7.193442 11.235081 8.049808 34 H 2.452971 4.195288 3.175529 7.072122 3.772386 35 H 2.120049 4.267305 4.329119 9.790062 5.699093 36 H 3.489705 1.079779 2.208782 6.611399 2.940070 37 H 4.822889 2.753549 2.729223 4.584740 2.161139 38 H 6.859516 5.077117 4.648610 2.675371 3.403672 39 H 6.179934 5.875694 4.633383 2.675765 3.403981 40 H 3.778670 4.023034 2.686513 4.593603 2.150938 41 H 4.904139 7.143534 6.283589 9.740630 6.905681 42 H 7.650926 10.059222 9.629232 13.898565 10.611259 43 H 6.517780 8.773194 8.654896 13.585966 9.854584 44 H 3.356313 5.095678 4.951257 9.788001 6.059512 45 H 2.579483 3.930894 3.509052 8.029999 4.423388 46 H 2.771807 4.805782 4.202404 8.590583 5.102888 47 H 2.697431 4.501044 4.416724 9.468545 5.611717 48 H 3.440353 5.716467 5.412500 10.249741 6.538508 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407633 1.399689 0.000000 24 C 2.789244 2.426713 1.399144 0.000000 25 C 2.414398 2.789162 2.407567 1.386121 0.000000 26 C 8.005956 9.042540 8.998207 7.904910 6.702719 27 C 8.679032 9.581316 9.337856 8.132058 7.056871 28 C 10.062229 10.964618 10.698376 9.472432 8.421658 29 C 10.818420 11.820496 11.681124 10.510644 9.378370 30 C 10.293859 11.396478 11.419696 10.343318 9.121420 31 C 8.937365 10.064418 10.147816 9.122072 7.867770 32 H 7.957492 8.391142 8.115347 7.366420 6.878108 33 H 9.046976 10.005353 10.067699 9.182944 8.135476 34 H 5.091799 5.978461 5.818412 4.709320 3.526914 35 H 6.793385 8.061477 8.385727 7.534700 6.162452 36 H 2.942621 4.261973 5.272403 5.281519 4.281319 37 H 1.084397 2.133401 3.385689 3.873406 3.401982 38 H 2.146846 1.083862 2.157584 3.408490 3.872998 39 H 3.873217 3.408599 2.157025 1.083981 2.147637 40 H 3.395691 3.872714 3.390748 2.142441 1.083569 41 H 8.239210 9.026565 8.651169 7.392628 6.419281 42 H 11.896423 12.887353 12.719977 11.529851 10.419503 43 H 11.021461 12.176252 12.282824 11.252783 9.998146 44 H 6.996849 8.149194 8.469536 7.717616 6.493449 45 H 5.341731 6.429174 6.724698 6.024310 4.851564 46 H 6.461616 7.448781 7.319180 6.159532 4.928040 47 H 6.817024 7.974616 8.117534 7.145077 5.828699 48 H 7.844125 8.946274 8.938126 7.824746 6.542658 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405791 1.385306 0.000000 29 C 2.825213 2.428904 1.384948 0.000000 30 C 2.443018 2.785966 2.380729 1.390395 0.000000 31 C 1.394882 2.378963 2.720499 2.394069 1.384311 32 H 5.559818 5.492797 6.270253 7.037661 7.091123 33 H 3.049720 3.543449 3.918231 3.899736 3.445886 34 H 3.196762 3.609134 4.993473 5.876973 5.634925 35 H 2.758451 4.040160 4.998694 5.055747 4.099508 36 H 7.296781 8.316123 9.604951 10.031207 9.209435 37 H 8.304634 9.118421 10.487240 11.129054 10.480164 38 H 10.013868 10.597458 11.981641 12.807389 12.337651 39 H 8.131967 8.174680 9.462002 10.593015 10.567313 40 H 5.898290 6.137649 7.480703 8.486311 8.320380 41 H 2.146040 1.081634 2.145990 3.402899 3.867494 42 H 3.908192 3.404880 2.147698 1.083161 2.162222 43 H 3.410125 3.868860 3.377263 2.162202 1.083386 44 H 2.752673 3.992904 4.928465 4.987737 4.059065 45 H 3.461355 4.469120 5.690044 6.121646 5.430996 46 H 3.332426 3.678474 4.770700 5.476129 5.248279 47 H 4.010168 4.743018 5.666731 5.989911 5.425449 48 H 2.668748 3.205899 3.956673 4.270895 3.875546 31 32 33 34 35 31 C 0.000000 32 H 6.399885 0.000000 33 H 2.983790 4.162720 0.000000 34 H 4.434766 5.025424 4.939821 0.000000 35 H 2.823863 7.125648 4.717897 3.490881 0.000000 36 H 7.845958 8.835595 8.537882 5.235522 5.212375 37 H 9.101507 8.415270 9.218628 5.622283 6.806282 38 H 10.990953 9.137648 10.837099 6.999188 8.928244 39 H 9.422537 7.414264 9.463122 4.995944 8.072193 40 H 7.124744 6.525102 7.563250 2.752349 5.623867 41 H 3.367023 5.154738 4.126459 3.169554 4.522654 42 H 3.386795 7.796089 4.661741 6.930389 6.063029 43 H 2.135605 7.883683 3.961735 6.556499 4.572208 44 H 2.821696 5.161002 2.696210 3.633707 2.562640 45 H 4.113868 4.605373 3.796715 2.539885 3.070334 46 H 4.258942 7.389905 6.180128 2.647816 3.061405 47 H 4.432623 8.586521 6.758126 3.888990 2.512466 48 H 3.076707 7.833371 5.640673 3.742822 2.474029 36 37 38 39 40 36 H 0.000000 37 H 2.336570 0.000000 38 H 4.726884 2.457378 0.000000 39 H 6.291882 4.957346 4.303481 0.000000 40 H 4.747509 4.298105 4.956558 2.472106 0.000000 41 H 8.219270 8.790104 10.065019 7.332760 5.455354 42 H 11.095131 12.212124 13.878754 11.571455 9.507742 43 H 9.719460 11.124071 13.085659 11.529171 9.238626 44 H 5.985763 7.000235 8.945394 8.242306 6.075902 45 H 4.836408 5.447438 7.241191 6.598850 4.561255 46 H 5.816641 6.899091 8.475713 6.380798 4.040715 47 H 5.393012 7.007413 8.908424 7.556104 5.157911 48 H 6.714284 8.125826 9.936769 8.085786 5.700240 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518478 0.000000 44 H 4.475715 5.984687 4.538869 0.000000 45 H 4.538476 7.176813 6.087566 1.771956 0.000000 46 H 3.518107 6.435999 6.082696 4.762096 4.411346 47 H 4.911916 6.909356 6.005856 4.906861 4.853041 48 H 3.563925 5.172123 4.573723 4.424123 4.756272 46 47 48 46 H 0.000000 47 H 1.775957 0.000000 48 H 1.774638 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319115 0.0729728 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4764488971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4339924837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000029 0.000000 0.000009 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3053 2951. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2783 373. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000001561 0.000001694 0.000001852 2 9 -0.000000117 0.000002604 0.000002438 3 9 -0.000003068 -0.000000150 0.000000270 4 8 -0.000000855 -0.000000140 -0.000000246 5 7 0.000000332 -0.000004064 0.000000871 6 7 0.000001140 -0.000000956 0.000000659 7 7 0.000001118 -0.000003614 -0.000002413 8 7 -0.000001188 0.000000374 -0.000001219 9 7 0.000000275 -0.000003801 -0.000001764 10 6 0.000001662 -0.000000451 -0.000000728 11 6 0.000002801 0.000003403 0.000001071 12 6 0.000005414 0.000002562 -0.000000993 13 6 -0.000000131 -0.000002310 0.000002192 14 6 -0.000000153 0.000002843 -0.000000822 15 6 -0.000003347 0.000000050 -0.000000388 16 6 0.000001498 0.000000375 0.000001778 17 6 0.000001098 0.000001510 0.000001544 18 6 -0.000000261 0.000000372 0.000000845 19 6 -0.000000616 -0.000001129 -0.000002281 20 6 -0.000000957 0.000000254 -0.000000902 21 6 0.000000466 -0.000000543 0.000000425 22 6 -0.000000929 -0.000000536 -0.000000260 23 6 0.000001199 -0.000003108 -0.000000273 24 6 -0.000001663 -0.000001439 -0.000002439 25 6 0.000000539 -0.000001005 -0.000000822 26 6 -0.000000193 0.000000806 -0.000001538 27 6 -0.000001121 -0.000000040 -0.000000503 28 6 0.000000567 -0.000000159 -0.000002120 29 6 -0.000001295 0.000000885 0.000001218 30 6 -0.000000023 0.000001543 0.000000234 31 6 0.000000172 0.000000367 -0.000000924 32 1 0.000002108 -0.000002906 -0.000000850 33 1 0.000002029 0.000000632 0.000000836 34 1 -0.000000256 -0.000000044 0.000000991 35 1 -0.000000070 0.000001331 0.000001274 36 1 0.000000316 0.000001215 0.000000991 37 1 0.000001281 0.000000229 0.000000354 38 1 0.000001050 -0.000001051 -0.000000459 39 1 -0.000000747 -0.000002349 -0.000001555 40 1 -0.000001030 -0.000001054 -0.000000625 41 1 -0.000001363 -0.000000428 -0.000000282 42 1 -0.000000542 0.000000616 0.000000261 43 1 -0.000000310 0.000001922 0.000001609 44 1 0.000000710 0.000000194 0.000001089 45 1 0.000000608 0.000000353 0.000000021 46 1 -0.000001392 0.000001068 0.000000201 47 1 -0.000001513 0.000002326 0.000000778 48 1 -0.000001685 0.000001751 0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005414 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003063 RMS 0.000000583 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= 2.67D-10 DEPred=-1.45D-11 R=-1.84D+01 Trust test=-1.84D+01 RLast= 2.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00185 0.00277 0.00434 0.00777 Eigenvalues --- 0.00825 0.00951 0.01134 0.01414 0.01497 Eigenvalues --- 0.01769 0.01824 0.01885 0.01971 0.02024 Eigenvalues --- 0.02089 0.02153 0.02173 0.02177 0.02201 Eigenvalues --- 0.02213 0.02217 0.02231 0.02240 0.02249 Eigenvalues --- 0.02257 0.02303 0.02326 0.02340 0.02473 Eigenvalues --- 0.02596 0.02613 0.03258 0.04296 0.04628 Eigenvalues --- 0.04737 0.04893 0.05093 0.05450 0.05568 Eigenvalues --- 0.05648 0.06260 0.06414 0.06639 0.06997 Eigenvalues --- 0.07979 0.08353 0.09144 0.09469 0.10584 Eigenvalues --- 0.12395 0.13736 0.14927 0.15449 0.15855 Eigenvalues --- 0.15942 0.15997 0.15999 0.16005 0.16012 Eigenvalues --- 0.16016 0.16024 0.16115 0.16777 0.18509 Eigenvalues --- 0.18904 0.19166 0.20096 0.21074 0.21647 Eigenvalues --- 0.21962 0.22143 0.22615 0.23043 0.23475 Eigenvalues --- 0.23774 0.24078 0.24459 0.24682 0.24915 Eigenvalues --- 0.25030 0.25315 0.25869 0.26207 0.26935 Eigenvalues --- 0.27694 0.29047 0.29928 0.30249 0.32125 Eigenvalues --- 0.32529 0.33883 0.34257 0.34587 0.34616 Eigenvalues --- 0.34687 0.34781 0.35023 0.35373 0.35402 Eigenvalues --- 0.35466 0.35506 0.35550 0.35592 0.35629 Eigenvalues --- 0.35688 0.35975 0.36089 0.36229 0.37249 Eigenvalues --- 0.38451 0.39616 0.40448 0.41764 0.42842 Eigenvalues --- 0.43424 0.43749 0.44441 0.45157 0.45883 Eigenvalues --- 0.46803 0.46957 0.47186 0.47573 0.47697 Eigenvalues --- 0.48108 0.48648 0.50392 0.51339 0.52535 Eigenvalues --- 0.52951 0.53247 0.54296 0.56454 0.59816 Eigenvalues --- 0.62749 0.66978 1.27016 Eigenvalue 1 is 1.73D-08 Eigenvector: D73 D74 D75 D76 D63 1 -0.31450 -0.29821 -0.29486 -0.27856 0.23353 D65 D67 D12 D64 D66 1 0.22549 0.20938 -0.19871 0.19774 0.18970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.91382930D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02707 0.61629 0.06370 0.00703 0.28591 Iteration 1 RMS(Cart)= 0.00004575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27537 0.00000 0.00001 0.00000 0.00001 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55984 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54011 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73570 0.00000 -0.00001 0.00000 -0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49732 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00001 0.00000 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00001 1.90063 A17 1.86029 0.00000 0.00001 0.00000 0.00001 1.86029 A18 1.93135 0.00000 -0.00001 0.00000 -0.00001 1.93134 A19 1.91788 0.00000 -0.00001 0.00000 0.00000 1.91788 A20 1.89710 0.00000 -0.00001 0.00000 -0.00001 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 -0.00001 0.00000 -0.00001 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00001 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 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 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 -0.00001 0.00000 -0.00001 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00000 0.00000 0.00001 2.11828 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00001 0.00000 0.00000 3.14150 A85 3.14188 0.00000 0.00001 0.00000 0.00001 3.14189 D1 0.00025 0.00000 0.00001 0.00000 0.00001 0.00026 D2 3.12760 0.00000 0.00002 0.00000 0.00002 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11311 0.00000 0.00001 0.00000 0.00001 -3.11310 D5 1.26452 0.00000 -0.00004 0.00000 -0.00004 1.26448 D6 -0.84892 0.00000 -0.00004 0.00000 -0.00004 -0.84896 D7 -2.94995 0.00000 -0.00004 0.00000 -0.00004 -2.94999 D8 0.00509 0.00000 -0.00001 0.00000 -0.00001 0.00508 D9 3.08668 0.00000 -0.00001 0.00000 -0.00001 3.08667 D10 -0.00611 0.00000 0.00002 0.00000 0.00002 -0.00609 D11 -3.14016 0.00000 0.00002 0.00000 0.00002 -3.14014 D12 -3.08134 0.00000 0.00002 0.00000 0.00002 -3.08132 D13 0.06779 0.00000 0.00002 0.00000 0.00002 0.06781 D14 -1.58265 0.00000 0.00007 0.00000 0.00006 -1.58259 D15 2.55891 0.00000 0.00007 0.00000 0.00006 2.55898 D16 0.51521 0.00000 0.00007 0.00000 0.00007 0.51528 D17 1.48595 0.00000 0.00007 -0.00001 0.00006 1.48601 D18 -0.65567 0.00000 0.00007 -0.00001 0.00006 -0.65562 D19 -2.69938 0.00000 0.00007 -0.00001 0.00007 -2.69931 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00001 0.00000 0.00001 3.13199 D22 -0.00087 0.00000 0.00001 0.00000 0.00001 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00414 0.00000 -0.00002 0.00000 -0.00002 0.00412 D25 3.13784 0.00000 -0.00001 0.00000 -0.00001 3.13783 D26 -0.00852 0.00000 -0.00001 0.00000 -0.00001 -0.00853 D27 -3.13582 0.00000 -0.00002 0.00000 -0.00002 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95274 0.00000 -0.00001 -0.00001 -0.00002 0.95272 D31 3.07487 0.00000 -0.00001 -0.00001 -0.00002 3.07485 D32 -1.09200 0.00000 -0.00001 -0.00001 -0.00003 -1.09202 D33 3.07682 0.00000 0.00000 -0.00001 -0.00001 3.07681 D34 -1.08424 0.00000 0.00000 -0.00001 -0.00001 -1.08424 D35 1.03208 0.00000 0.00000 -0.00001 -0.00001 1.03207 D36 -1.11119 0.00000 -0.00002 -0.00001 -0.00003 -1.11122 D37 1.01094 0.00000 -0.00002 -0.00001 -0.00003 1.01091 D38 3.12725 0.00000 -0.00002 -0.00001 -0.00004 3.12722 D39 -1.04232 0.00000 -0.00001 0.00000 -0.00001 -1.04233 D40 1.08947 0.00000 -0.00001 0.00000 -0.00001 1.08946 D41 -3.13059 0.00000 -0.00001 0.00000 -0.00001 -3.13060 D42 3.12831 0.00000 -0.00001 0.00000 -0.00001 3.12830 D43 -1.02309 0.00000 -0.00001 0.00000 -0.00001 -1.02310 D44 1.04004 0.00000 -0.00001 0.00000 -0.00001 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 -0.00001 -3.12767 D47 -1.06453 0.00000 0.00000 0.00000 -0.00001 -1.06454 D48 -0.02881 0.00000 0.00002 0.00000 0.00002 -0.02879 D49 -3.13851 0.00000 0.00001 0.00000 0.00001 -3.13850 D50 2.04343 0.00000 0.00002 0.00000 0.00002 2.04345 D51 -1.06627 0.00000 0.00002 0.00000 0.00002 -1.06626 D52 -2.13106 0.00000 0.00001 0.00000 0.00001 -2.13104 D53 1.04243 0.00000 0.00001 0.00000 0.00001 1.04244 D54 1.00708 0.00000 -0.00003 0.00000 -0.00003 1.00705 D55 3.10355 0.00000 -0.00003 0.00000 -0.00003 3.10352 D56 -1.08914 0.00000 -0.00002 0.00000 -0.00002 -1.08916 D57 -1.13151 0.00000 -0.00003 0.00000 -0.00003 -1.13154 D58 0.96495 0.00000 -0.00002 0.00000 -0.00002 0.96493 D59 3.05545 0.00000 -0.00002 0.00000 -0.00002 3.05544 D60 3.08505 0.00000 -0.00003 0.00000 -0.00003 3.08502 D61 -1.10168 0.00000 -0.00002 0.00000 -0.00002 -1.10170 D62 0.98882 0.00000 -0.00002 0.00000 -0.00002 0.98881 D63 2.36968 0.00000 -0.00001 0.00001 0.00000 2.36969 D64 -0.78751 0.00000 0.00001 0.00001 0.00001 -0.78750 D65 -1.76456 0.00000 -0.00001 0.00001 0.00000 -1.76456 D66 1.36143 0.00000 0.00000 0.00001 0.00001 1.36144 D67 0.30966 0.00000 -0.00001 0.00001 0.00000 0.30966 D68 -2.84754 0.00000 0.00000 0.00001 0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00001 0.00000 0.00000 3.13763 D71 3.10446 0.00000 -0.00001 0.00000 -0.00001 3.10445 D72 -0.02643 0.00000 -0.00001 0.00000 -0.00001 -0.02644 D73 2.83200 0.00000 -0.00004 0.00000 -0.00004 2.83196 D74 -0.30738 0.00000 -0.00004 0.00000 -0.00004 -0.30741 D75 -0.32078 0.00000 -0.00004 0.00000 -0.00004 -0.32082 D76 2.82303 0.00000 -0.00004 0.00000 -0.00004 2.82299 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02752 0.00000 -0.00001 0.00000 -0.00001 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 -0.00001 0.00000 -0.00001 3.11186 D81 -3.13624 0.00000 0.00001 0.00000 0.00001 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00001 0.00000 0.00001 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 -0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13156 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 -0.00001 0.00000 -0.00001 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02215 0.00000 0.00001 0.00000 0.00001 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 -0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00001 0.00000 0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00001 0.00071 D123 -0.00873 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.870888D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927696 6.677272 2 9 0 -2.006960 10.812359 2.835649 3 9 0 2.412108 9.469365 -0.000046 4 8 0 1.072981 8.393422 4.471289 5 7 0 1.117238 11.169744 5.084409 6 7 0 2.151838 10.906593 5.914607 7 7 0 2.699538 12.550989 4.462275 8 7 0 -0.511401 7.358178 6.486233 9 7 0 3.789825 4.281880 11.978553 10 6 0 3.071519 11.759422 5.503009 11 6 0 1.463939 12.145415 4.227282 12 6 0 -0.104882 10.396151 5.145339 13 6 0 -0.064479 9.169026 4.193468 14 6 0 -1.365208 8.319471 4.372186 15 6 0 -1.373800 7.104276 3.433549 16 6 0 -1.499405 7.859320 5.800380 17 6 0 -2.209274 7.235645 8.040551 18 6 0 -0.890960 7.007082 7.765333 19 6 0 2.997865 4.744225 11.268404 20 6 0 0.109673 6.428944 8.681391 21 6 0 -0.108397 6.398424 10.064219 22 6 0 0.832830 5.843582 10.916352 23 6 0 2.017514 5.316144 10.389601 24 6 0 2.251274 5.348885 9.010511 25 6 0 1.300584 5.902557 8.167323 26 6 0 0.062494 9.652374 2.751389 27 6 0 1.188022 9.325421 1.997183 28 6 0 1.313318 9.799628 0.701612 29 6 0 0.353021 10.600221 0.105826 30 6 0 -0.775522 10.932557 0.846867 31 6 0 -0.899210 10.457742 2.141304 32 1 0 4.042636 11.816761 5.974024 33 1 0 0.794384 12.524838 3.468886 34 1 0 0.904584 7.946439 5.320441 35 1 0 -2.219795 8.957079 4.135875 36 1 0 -2.757792 7.022026 8.945768 37 1 0 -1.011569 6.825544 10.485842 38 1 0 0.658247 5.825429 11.985907 39 1 0 3.169984 4.940384 8.605400 40 1 0 1.475393 5.924216 7.098168 41 1 0 1.961314 8.705381 2.430199 42 1 0 0.485535 10.953744 -0.909408 43 1 0 -1.558833 11.555837 0.432537 44 1 0 -0.946229 11.045162 4.900753 45 1 0 -0.210249 10.061458 6.177648 46 1 0 -0.494646 6.482328 3.614670 47 1 0 -2.270425 6.502947 3.599950 48 1 0 -1.365073 7.426695 2.389979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904228 0.000000 3 F 8.727977 5.419683 0.000000 4 O 4.649167 4.244127 4.789964 0.000000 5 N 5.471876 3.865910 5.515402 2.843561 0.000000 6 N 5.993658 5.175370 6.092330 3.092430 1.352359 7 N 7.660616 5.274454 5.430593 4.464430 2.190561 8 N 2.553183 5.243551 7.421310 2.764416 4.375570 9 N 9.348855 12.642886 13.126118 8.980258 10.105178 10 C 7.268999 5.814008 5.996900 4.048278 2.083785 11 C 6.607203 3.969990 5.092207 3.780190 1.344173 12 C 4.096439 3.020893 5.802514 2.419221 1.447666 13 C 4.035580 2.883999 4.879473 1.404479 2.488595 14 C 2.848917 2.997880 5.891247 2.441323 3.846279 15 C 3.717699 3.808970 5.631725 2.953903 5.045656 16 C 1.733257 4.215173 7.178936 2.944302 4.279994 17 C 1.718008 6.318609 9.539281 4.985306 5.939832 18 C 2.539609 6.326720 8.790576 4.077957 5.343031 19 C 8.191605 11.531777 12.233072 7.951263 9.114047 20 C 3.986074 7.607046 9.482231 4.744691 6.035615 21 C 4.704307 8.679838 10.820030 6.054464 7.004726 22 C 6.078622 9.902067 11.610693 6.935286 7.903193 23 C 6.760618 10.171871 11.195969 6.737076 7.951113 24 C 6.292516 9.279603 9.909307 5.591253 7.112153 25 C 4.975495 7.966979 8.981288 4.462833 6.105837 26 C 5.265224 2.373880 3.622785 2.358834 2.976219 27 C 6.429392 3.622419 2.346920 2.646329 3.596874 28 C 7.599754 4.074799 1.344893 4.030589 4.596148 29 C 7.843569 3.614754 2.351570 4.944246 5.068991 30 C 6.923846 2.342252 3.608209 4.795895 4.647102 31 C 5.599976 1.354613 4.065354 3.685076 3.637977 32 H 8.069593 6.888819 6.622568 4.774548 3.125380 33 H 6.765432 3.343815 4.897595 4.260402 2.133173 34 H 4.126963 4.781713 5.735810 0.974274 3.238924 35 H 2.848867 2.275511 6.230795 3.357467 4.114778 36 H 2.453894 7.229380 10.618142 6.047852 6.865095 37 H 4.432343 8.683948 11.343069 6.555794 7.251164 38 H 6.777322 10.756394 12.649798 7.952111 8.740884 39 H 7.114984 9.724755 9.753961 5.780291 7.444198 40 H 4.914961 7.361372 7.989378 3.627590 5.630193 41 H 6.571665 4.511202 2.587079 2.247777 3.718922 42 H 8.877740 4.500886 2.596536 5.987674 6.030882 43 H 7.363199 2.555097 4.506537 5.765313 5.380551 44 H 4.130802 2.333238 6.146495 3.360561 2.075366 45 H 3.542002 3.867943 6.737302 2.709369 2.045897 46 H 4.208320 4.652218 5.517045 2.616015 5.170123 47 H 3.467248 4.384588 6.609518 3.938464 5.954736 48 H 4.613215 3.474675 4.914450 3.348212 5.237579 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473349 6.432093 0.000000 9 N 9.129144 11.227704 7.624286 0.000000 10 C 1.320055 1.359439 5.759774 9.917776 0.000000 11 C 2.203395 1.321520 5.649997 11.283933 2.088249 12 C 2.438260 3.602038 3.345525 9.962223 3.475049 13 C 3.300533 4.376039 2.955619 9.967317 4.273118 14 C 4.630537 5.868222 2.474321 10.036599 5.726830 15 C 5.748338 6.878739 3.182307 10.375261 6.761207 16 C 4.757152 6.436879 1.302954 8.885036 6.016027 17 C 6.083979 8.071764 2.305144 7.760269 7.402058 18 C 5.281098 7.384902 1.379649 6.862047 6.588179 19 C 8.206929 10.361369 6.482041 1.159860 9.080650 20 C 5.645783 7.873231 2.463316 5.387456 6.876673 21 C 6.530813 8.781818 3.726328 4.831208 7.723781 22 C 7.238185 9.493631 4.871028 3.508704 8.325454 23 C 7.162174 9.377704 5.079527 2.595295 8.155093 24 C 6.362596 8.529812 4.247542 3.509261 7.353255 25 C 5.553354 7.738612 2.868482 4.832017 6.673654 26 C 3.993040 4.275874 4.420605 11.308217 4.589695 27 C 4.333043 4.331935 5.187452 11.481918 4.665056 28 C 5.394794 4.861500 6.538511 12.796407 5.475900 29 C 6.088640 5.318861 7.208860 13.881452 6.153337 30 C 5.852529 5.269397 6.681946 13.747303 6.096154 31 C 4.873210 4.766506 5.351271 12.525965 5.363033 32 H 2.099298 2.151369 6.393792 9.638087 1.080838 33 H 3.231555 2.148747 6.124037 12.220207 3.147834 34 H 3.266678 5.015993 1.926172 8.129211 4.389508 35 H 5.106434 6.101030 3.316516 10.930719 6.141677 36 H 6.955736 8.969593 3.347922 7.718644 8.262952 37 H 6.896252 9.101450 4.065801 5.634873 8.114394 38 H 8.056657 10.295876 5.827848 3.491329 9.113952 39 H 6.623642 8.678025 4.887657 3.492276 7.492250 40 H 5.165508 7.236062 2.525483 5.645531 6.256340 41 H 4.125861 4.411690 4.937681 10.680912 4.472347 42 H 7.024668 6.025610 8.283567 14.883939 6.961000 43 H 6.651593 5.946666 7.440745 14.657049 6.869592 44 H 3.262686 3.968802 4.036914 10.875084 4.124946 45 H 2.522478 4.196085 2.737451 9.113430 3.756091 46 H 5.645149 6.910130 3.002210 9.651591 6.643123 47 H 6.656286 7.875466 3.486577 10.576425 7.732305 48 H 6.074648 6.861039 4.184824 11.331531 6.938792 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346057 1.553553 0.000000 14 C 4.760559 2.549272 1.563836 0.000000 15 C 5.839166 3.921329 2.560272 1.535517 0.000000 16 C 5.443037 2.968044 2.521212 1.506481 2.487520 17 C 7.220759 4.774884 4.810214 3.917145 4.683988 18 C 6.668270 4.355236 4.256207 3.668886 4.359695 19 C 10.329954 8.891751 8.888843 8.909355 9.277190 20 C 7.372324 5.318687 5.261162 4.931390 5.495144 21 C 8.340862 6.338550 6.491831 6.137526 6.787139 22 C 9.211681 7.410114 7.553868 7.333997 7.902589 23 C 9.215181 7.603508 7.587586 7.528085 7.942612 24 C 8.348173 6.779817 6.569634 6.589186 6.879322 25 C 7.384029 5.594651 5.322100 5.229817 5.568221 26 C 3.218317 2.512413 1.526218 2.538100 3.003512 27 C 3.605806 3.567766 2.533158 3.629264 3.682331 28 C 4.237423 4.702536 3.806448 4.778963 4.684977 29 C 4.539621 5.064386 4.351028 5.133806 5.126137 30 C 4.232424 4.383418 3.849073 4.427621 4.658819 31 C 3.575474 3.107889 2.562995 3.125091 3.625033 32 H 3.131900 4.461699 5.200891 6.636392 7.615728 33 H 1.080477 2.854905 3.538946 4.812993 5.838215 34 H 4.374845 2.655329 1.924544 2.488031 3.075815 35 H 4.872755 2.750055 2.166478 1.092111 2.154494 36 H 8.144706 5.732880 5.869233 4.953817 5.683904 37 H 8.578971 6.487857 6.781066 6.303465 7.067089 38 H 10.039304 8.262399 8.510234 8.263374 8.882989 39 H 8.601801 7.243077 6.914355 7.064439 7.216402 40 H 6.851674 5.129232 4.619230 4.608388 4.789560 41 H 3.912891 3.807868 2.725422 3.871175 3.833176 42 H 5.363108 6.108965 5.433882 6.185457 6.093997 43 H 4.887212 5.066492 4.698357 5.102195 5.371843 44 H 2.733684 1.090367 2.190347 2.807903 4.226829 45 H 3.309035 1.090314 2.180516 2.761909 4.198673 46 H 6.023446 4.220530 2.781798 2.169516 1.092033 47 H 6.795327 4.715384 3.510904 2.171526 1.092348 48 H 5.800457 4.242377 2.824860 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734891 6.613660 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716931 3.034774 2.503546 3.719583 1.400250 22 C 5.972914 4.411629 3.775461 2.453548 2.420880 23 C 6.316440 5.202716 4.266763 1.435435 2.792161 24 C 5.538485 4.939349 3.764800 2.453792 2.421013 25 C 4.155873 3.756634 2.486853 3.720107 1.399863 26 C 3.866642 6.243136 5.748590 10.258941 6.749640 27 C 4.882215 7.240931 6.555030 10.498497 7.364173 28 C 6.137886 8.534793 7.909066 11.834352 8.745693 29 C 6.585740 8.991418 8.551386 12.879870 9.539343 30 C 5.874188 8.214128 7.955367 12.694185 9.079970 31 C 4.527788 6.848306 6.598245 11.451438 7.747373 32 H 6.812174 8.021442 7.119141 8.896222 7.199069 33 H 5.697753 7.609050 7.193433 11.235023 8.049779 34 H 2.452977 4.195276 3.175511 7.072077 3.772354 35 H 2.120050 4.267311 4.329118 9.790050 5.699088 36 H 3.489709 1.079779 2.208780 6.611399 2.940067 37 H 4.822887 2.753567 2.729225 4.584741 2.161139 38 H 6.859513 5.077127 4.648611 2.675373 3.403673 39 H 6.179929 5.875687 4.633381 2.675760 3.403981 40 H 3.778665 4.023022 2.686510 4.593601 2.150938 41 H 4.904132 7.143527 6.283578 9.740589 6.905660 42 H 7.650928 10.059225 9.629227 13.898526 10.611244 43 H 6.517784 8.773198 8.654891 13.585933 9.854569 44 H 3.356325 5.095688 4.951259 9.787985 6.059506 45 H 2.579470 3.930869 3.509035 8.029991 4.423373 46 H 2.771818 4.805815 4.202432 8.590593 5.102912 47 H 2.697427 4.501058 4.416729 9.468536 5.611718 48 H 3.440356 5.716480 5.412513 10.249747 6.538520 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005927 9.042508 8.998182 7.904896 6.702711 27 C 8.679002 9.581281 9.337829 8.132042 7.056862 28 C 10.062200 10.964584 10.698348 9.472416 8.421649 29 C 10.818391 11.820462 11.681097 10.510628 9.378362 30 C 10.293833 11.396447 11.419673 10.343305 9.121414 31 C 8.937339 10.064388 10.147794 9.122060 7.867764 32 H 7.957332 8.390967 8.115199 7.366318 6.878024 33 H 9.046898 10.005269 10.067652 9.182942 8.135488 34 H 5.091749 5.978410 5.818372 4.709297 3.526898 35 H 6.793378 8.061468 8.385719 7.534693 6.162447 36 H 2.942635 4.261983 5.272403 5.281508 4.281308 37 H 1.084397 2.133400 3.385689 3.873405 3.401983 38 H 2.146847 1.083861 2.157584 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239175 9.026526 8.651137 7.392608 6.419267 42 H 11.896393 12.887318 12.719948 11.529833 10.419493 43 H 11.021432 12.176218 12.282799 11.252769 9.998138 44 H 6.996821 8.149167 8.469526 7.717623 6.493461 45 H 5.341687 6.429137 6.724692 6.024329 4.851585 46 H 6.461649 7.448809 7.319196 6.159535 4.928046 47 H 6.817042 7.974629 8.117530 7.145054 5.828677 48 H 7.844140 8.946288 8.938136 7.824749 6.542663 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785968 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720498 2.394067 1.384311 32 H 5.559809 5.492801 6.270273 7.037682 7.091135 33 H 3.049838 3.543604 3.918401 3.899887 3.446005 34 H 3.196773 3.609151 4.993491 5.876988 5.634937 35 H 2.758456 4.040160 4.998694 5.055748 4.099514 36 H 7.296786 8.316123 9.604953 10.031212 9.209444 37 H 8.304598 9.118384 10.487204 11.129017 10.480130 38 H 10.013828 10.597415 11.981598 12.807346 12.337612 39 H 8.131961 8.174672 9.461994 10.593007 10.567308 40 H 5.898299 6.137656 7.480710 8.486318 8.320388 41 H 2.146037 1.081634 2.145993 3.402901 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752662 3.992900 4.928457 4.987719 4.059041 45 H 3.461357 4.469139 5.690060 6.121647 5.430983 46 H 3.332394 3.678425 4.770652 5.476091 5.248253 47 H 4.010170 4.743003 5.666718 5.989911 5.425463 48 H 2.668747 3.205891 3.956661 4.270886 3.875543 31 32 33 34 35 31 C 0.000000 32 H 6.399884 0.000000 33 H 2.983893 4.162719 0.000000 34 H 4.434775 5.025329 4.939851 0.000000 35 H 2.823871 7.125631 4.717950 3.490893 0.000000 36 H 7.845967 8.835529 8.537865 5.235507 5.212384 37 H 9.101473 8.415090 9.218519 5.622226 6.806272 38 H 10.990915 9.137444 10.836986 6.999129 8.928234 39 H 9.422533 7.414190 9.463149 4.995934 8.072188 40 H 7.124753 6.525069 7.563311 2.752367 5.623865 41 H 3.367021 5.154733 4.126602 3.169569 4.522649 42 H 3.386795 7.796114 4.661886 6.930404 6.063032 43 H 2.135603 7.883693 3.961819 6.556507 4.572212 44 H 2.821671 5.161012 2.696186 3.633694 2.562635 45 H 4.113852 4.605386 3.796699 2.539874 3.070304 46 H 4.258920 7.389834 6.180192 2.647852 3.061402 47 H 4.432639 8.586477 6.758211 3.889016 2.512478 48 H 3.076705 7.833350 5.640776 3.742871 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726902 2.457378 0.000000 39 H 6.291868 4.957346 4.303481 0.000000 40 H 4.747491 4.298105 4.956559 2.472107 0.000000 41 H 8.219263 8.790063 10.064972 7.332748 5.455358 42 H 11.095137 12.212087 13.878710 11.571445 9.507746 43 H 9.719467 11.124033 13.085617 11.529164 9.238632 44 H 5.985777 7.000191 8.945354 8.242325 6.075934 45 H 4.836384 5.447365 7.241139 6.598890 4.561306 46 H 5.816675 6.899131 8.475747 6.380791 4.040706 47 H 5.393027 7.007446 8.908447 7.556070 5.157869 48 H 6.714298 8.125845 9.936786 8.085787 5.700240 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518487 0.000000 44 H 4.475714 5.984670 4.538835 0.000000 45 H 4.538502 7.176813 6.087540 1.771949 0.000000 46 H 3.518050 6.435961 6.082677 4.762078 4.411338 47 H 4.911889 6.909358 6.005878 4.906863 4.853026 48 H 3.563917 5.172115 4.573722 4.424106 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729732 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767468467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342905840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000041 -0.000005 -0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1109 589. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3665 3575. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000382 0.000001975 0.000001101 2 9 0.000000365 0.000001854 0.000001213 3 9 -0.000001809 -0.000000474 -0.000000525 4 8 -0.000000847 -0.000000235 -0.000000576 5 7 0.000002123 -0.000000478 -0.000000106 6 7 0.000001366 -0.000001202 -0.000000226 7 7 0.000002114 -0.000001905 -0.000000659 8 7 -0.000000191 0.000000273 0.000000640 9 7 -0.000000328 -0.000002942 -0.000002239 10 6 0.000001854 -0.000001601 -0.000000519 11 6 0.000001773 0.000000188 0.000000272 12 6 0.000000957 0.000000392 0.000000563 13 6 0.000000309 -0.000000092 0.000000217 14 6 -0.000000475 0.000000980 0.000000883 15 6 -0.000001426 0.000001367 0.000000355 16 6 -0.000000718 0.000001439 0.000000428 17 6 0.000000466 0.000001172 0.000000889 18 6 -0.000000098 0.000000449 0.000000270 19 6 0.000000383 -0.000002825 -0.000001136 20 6 0.000000075 -0.000000389 -0.000000234 21 6 0.000000594 -0.000000344 -0.000000039 22 6 0.000000291 -0.000001037 -0.000000714 23 6 -0.000000163 -0.000001672 -0.000001393 24 6 -0.000000538 -0.000001615 -0.000001186 25 6 -0.000000810 -0.000001037 -0.000000637 26 6 -0.000000539 0.000000465 0.000000371 27 6 -0.000000940 -0.000000071 -0.000000051 28 6 -0.000000733 -0.000000026 -0.000000508 29 6 -0.000000811 0.000000701 0.000000360 30 6 -0.000000389 0.000001342 0.000000948 31 6 0.000000083 0.000001282 0.000000859 32 1 0.000002262 -0.000002408 -0.000001010 33 1 0.000001656 -0.000000079 0.000000341 34 1 -0.000000566 -0.000000122 -0.000000579 35 1 -0.000000355 0.000001947 0.000001020 36 1 0.000000390 0.000001486 0.000000919 37 1 0.000000837 0.000000151 0.000000313 38 1 0.000000855 -0.000001172 -0.000000413 39 1 -0.000000976 -0.000002253 -0.000001668 40 1 -0.000000919 -0.000000917 -0.000000835 41 1 -0.000001046 -0.000000619 -0.000000619 42 1 -0.000001013 0.000000805 0.000000254 43 1 -0.000000039 0.000001888 0.000001094 44 1 0.000001441 0.000001093 0.000000791 45 1 0.000001314 0.000000088 0.000000542 46 1 -0.000002147 0.000000839 0.000000047 47 1 -0.000002065 0.000001885 0.000000781 48 1 -0.000001951 0.000001456 0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002942 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 0.000000697 RMS 0.000000122 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -1.93D-10 DEPred=-3.87D-10 R= 4.98D-01 Trust test= 4.98D-01 RLast= 2.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00014 0.00149 0.00306 0.00495 Eigenvalues --- 0.00669 0.00810 0.01093 0.01280 0.01536 Eigenvalues --- 0.01620 0.01691 0.01871 0.01921 0.02050 Eigenvalues --- 0.02122 0.02146 0.02158 0.02176 0.02184 Eigenvalues --- 0.02201 0.02220 0.02227 0.02230 0.02246 Eigenvalues --- 0.02259 0.02263 0.02301 0.02377 0.02458 Eigenvalues --- 0.02510 0.02646 0.03284 0.03989 0.04317 Eigenvalues --- 0.04837 0.04978 0.05146 0.05325 0.05604 Eigenvalues --- 0.05692 0.05833 0.06449 0.07041 0.07192 Eigenvalues --- 0.08080 0.08857 0.09476 0.10000 0.11081 Eigenvalues --- 0.13727 0.14489 0.14769 0.15273 0.15614 Eigenvalues --- 0.15961 0.15983 0.15988 0.16003 0.16005 Eigenvalues --- 0.16014 0.16033 0.16102 0.16774 0.18179 Eigenvalues --- 0.18519 0.19857 0.20449 0.21040 0.21461 Eigenvalues --- 0.22091 0.22688 0.22948 0.23225 0.23304 Eigenvalues --- 0.23969 0.24047 0.24415 0.24725 0.24911 Eigenvalues --- 0.25063 0.25654 0.26057 0.26879 0.27007 Eigenvalues --- 0.27819 0.29390 0.29931 0.30381 0.32036 Eigenvalues --- 0.32852 0.34130 0.34463 0.34568 0.34612 Eigenvalues --- 0.34643 0.34888 0.35210 0.35397 0.35468 Eigenvalues --- 0.35505 0.35539 0.35567 0.35599 0.35720 Eigenvalues --- 0.35813 0.35968 0.36139 0.36753 0.38517 Eigenvalues --- 0.39540 0.39617 0.41009 0.41942 0.42884 Eigenvalues --- 0.42988 0.43341 0.44610 0.45772 0.46019 Eigenvalues --- 0.46767 0.46902 0.47190 0.47722 0.47936 Eigenvalues --- 0.48164 0.48869 0.50711 0.52124 0.52557 Eigenvalues --- 0.53462 0.54173 0.55962 0.56480 0.59718 Eigenvalues --- 0.63598 0.67793 1.28143 Eigenvalue 1 is 5.08D-08 Eigenvector: D6 D38 D7 D36 D5 1 -0.31005 -0.26758 -0.26299 -0.26243 -0.24686 D35 D33 D37 D34 D32 1 -0.23168 -0.22654 -0.22592 -0.19002 -0.18901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-7.15035061D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.51854 0.04220 0.36758 0.07167 0.00002 Iteration 1 RMS(Cart)= 0.00004839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 -0.00001 -0.00001 2.54147 R5 2.65408 0.00000 0.00000 -0.00001 -0.00001 2.65407 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 -0.00001 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 -0.00001 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 -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 1.95450 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00001 0.00001 1.86030 A18 1.93134 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00001 0.00001 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 -0.00001 -0.00001 1.92876 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 A85 3.14189 0.00000 0.00000 0.00002 0.00002 3.14190 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 -0.00003 -0.00003 1.26445 D6 -0.84896 0.00000 0.00000 -0.00004 -0.00003 -0.84899 D7 -2.94999 0.00000 0.00000 -0.00003 -0.00003 -2.95002 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 -0.00001 -0.00001 3.08666 D10 -0.00609 0.00000 0.00000 -0.00001 -0.00001 -0.00610 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00002 0.00001 0.06783 D14 -1.58259 0.00000 0.00000 -0.00001 -0.00001 -1.58260 D15 2.55898 0.00000 0.00000 0.00000 0.00000 2.55897 D16 0.51528 0.00000 0.00000 0.00000 0.00000 0.51527 D17 1.48601 0.00000 0.00000 -0.00002 -0.00003 1.48598 D18 -0.65562 0.00000 0.00000 -0.00002 -0.00002 -0.65563 D19 -2.69931 0.00000 0.00000 -0.00001 -0.00002 -2.69933 D20 -0.00262 0.00000 0.00000 0.00001 0.00000 -0.00261 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13199 D22 -0.00086 0.00000 0.00000 -0.00001 -0.00001 -0.00087 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00001 0.00001 0.00413 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 0.00001 0.00001 -3.13628 D30 0.95272 0.00000 0.00001 -0.00003 -0.00003 0.95269 D31 3.07485 0.00000 0.00001 -0.00003 -0.00002 3.07483 D32 -1.09202 0.00000 0.00001 -0.00004 -0.00003 -1.09205 D33 3.07681 0.00000 0.00000 -0.00004 -0.00003 3.07678 D34 -1.08424 0.00000 0.00000 -0.00003 -0.00003 -1.08427 D35 1.03207 0.00000 0.00001 -0.00004 -0.00004 1.03203 D36 -1.11122 0.00000 0.00001 -0.00005 -0.00004 -1.11126 D37 1.01091 0.00000 0.00001 -0.00004 -0.00003 1.01087 D38 3.12722 0.00000 0.00001 -0.00005 -0.00004 3.12717 D39 -1.04233 0.00000 0.00000 0.00001 0.00001 -1.04232 D40 1.08946 0.00000 0.00000 0.00001 0.00001 1.08947 D41 -3.13060 0.00000 0.00000 0.00001 0.00001 -3.13059 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04002 D45 1.02373 0.00000 0.00000 0.00001 0.00001 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00001 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00001 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 -0.00001 -0.02880 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00001 0.00001 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00001 0.00001 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00001 0.00001 0.96494 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 -0.00001 -0.00001 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36969 0.00000 0.00000 0.00003 0.00002 2.36971 D64 -0.78750 0.00000 0.00000 0.00002 0.00002 -0.78748 D65 -1.76456 0.00000 0.00000 0.00002 0.00002 -1.76454 D66 1.36144 0.00000 0.00000 0.00002 0.00002 1.36146 D67 0.30966 0.00000 0.00000 0.00003 0.00003 0.30968 D68 -2.84753 0.00000 0.00000 0.00003 0.00002 -2.84750 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 -0.00001 -0.00001 3.13762 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10446 D72 -0.02644 0.00000 0.00000 -0.00001 -0.00001 -0.02645 D73 2.83196 0.00000 0.00000 0.00000 0.00000 2.83196 D74 -0.30741 0.00000 0.00000 0.00001 0.00001 -0.30741 D75 -0.32082 0.00000 0.00000 0.00001 0.00002 -0.32081 D76 2.82299 0.00000 0.00000 0.00002 0.00002 2.82301 D77 3.13260 0.00000 0.00000 0.00001 0.00001 3.13261 D78 -0.02753 0.00000 0.00000 0.00001 0.00001 -0.02752 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 -0.00002 -0.00002 -3.13625 D82 -0.00116 0.00000 0.00000 -0.00001 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 -0.00001 -0.00001 0.00752 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00001 0.00001 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 -0.00001 0.00000 3.13796 D90 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00001 0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00001 0.00001 -3.10965 D102 0.02721 0.00000 0.00000 0.00001 0.00001 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 -0.00001 -0.00001 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00001 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13916 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00001 0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.368002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927668 6.677250 2 9 0 -2.006963 10.812376 2.835676 3 9 0 2.412071 9.469382 -0.000075 4 8 0 1.072964 8.393389 4.471251 5 7 0 1.117258 11.169703 5.084434 6 7 0 2.151830 10.906534 5.914659 7 7 0 2.699602 12.550912 4.462334 8 7 0 -0.511401 7.358172 6.486215 9 7 0 3.789840 4.281988 11.978602 10 6 0 3.071541 11.759340 5.503079 11 6 0 1.464005 12.145358 4.227304 12 6 0 -0.104875 10.396132 5.145333 13 6 0 -0.064485 9.169008 4.193452 14 6 0 -1.365220 8.319466 4.372170 15 6 0 -1.373829 7.104278 3.433523 16 6 0 -1.499409 7.859310 5.800362 17 6 0 -2.209276 7.235616 8.040526 18 6 0 -0.890960 7.007065 7.765314 19 6 0 2.997890 4.744317 11.268431 20 6 0 0.109677 6.428944 8.681378 21 6 0 -0.108407 6.398417 10.064204 22 6 0 0.832826 5.843600 10.916349 23 6 0 2.017534 5.316202 10.389613 24 6 0 2.251308 5.348951 9.010526 25 6 0 1.300608 5.902590 8.167326 26 6 0 0.062478 9.652369 2.751378 27 6 0 1.187996 9.325415 1.997159 28 6 0 1.313291 9.799641 0.701594 29 6 0 0.352994 10.600251 0.105830 30 6 0 -0.775540 10.932589 0.846883 31 6 0 -0.899222 10.457759 2.141315 32 1 0 4.042644 11.816663 5.974125 33 1 0 0.794474 12.524788 3.468892 34 1 0 0.904581 7.946420 5.320413 35 1 0 -2.219798 8.957089 4.135866 36 1 0 -2.757796 7.021992 8.945741 37 1 0 -1.011597 6.825511 10.485813 38 1 0 0.658232 5.825440 11.985901 39 1 0 3.170038 4.940484 8.605428 40 1 0 1.475428 5.924258 7.098172 41 1 0 1.961285 8.705361 2.430162 42 1 0 0.485505 10.953786 -0.909401 43 1 0 -1.558847 11.555885 0.432569 44 1 0 -0.946201 11.045161 4.900729 45 1 0 -0.210278 10.061435 6.177639 46 1 0 -0.494680 6.482320 3.614635 47 1 0 -2.270461 6.502959 3.599924 48 1 0 -1.365103 7.426712 2.389958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904216 0.000000 3 F 8.727970 5.419684 0.000000 4 O 4.649164 4.244120 4.789961 0.000000 5 N 5.471873 3.865922 5.515420 2.843567 0.000000 6 N 5.993631 5.175380 6.092390 3.092455 1.352357 7 N 7.660615 5.274493 5.430616 4.464418 2.190561 8 N 2.553184 5.243535 7.421311 2.764410 4.375532 9 N 9.348857 12.642863 13.126158 8.980276 10.105091 10 C 7.268979 5.814034 5.996959 4.048284 2.083785 11 C 6.607216 3.970024 5.092191 3.780171 1.344175 12 C 4.096446 3.020880 5.802509 2.419230 1.447664 13 C 4.035579 2.883996 4.879470 1.404475 2.488603 14 C 2.848912 2.997873 5.891244 2.441316 3.846279 15 C 3.717685 3.808972 5.631727 2.953892 5.045661 16 C 1.733256 4.215159 7.178933 2.944296 4.279976 17 C 1.718009 6.318592 9.539279 4.985305 5.939810 18 C 2.539611 6.326704 8.790579 4.077958 5.342996 19 C 8.191609 11.531749 12.233097 7.951272 9.113955 20 C 3.986076 7.607028 9.482242 4.744695 6.035563 21 C 4.704304 8.679814 10.820044 6.054476 7.004680 22 C 6.078620 9.902041 11.610712 6.935299 7.903133 23 C 6.760623 10.171847 11.195990 6.737084 7.951031 24 C 6.292525 9.279582 9.909325 5.591253 7.112061 25 C 4.975504 7.966964 8.981303 4.462832 6.105761 26 C 5.265217 2.373880 3.622784 2.358830 2.976241 27 C 6.429384 3.622419 2.346920 2.646325 3.596896 28 C 7.599749 4.074803 1.344890 4.030585 4.596170 29 C 7.843557 3.614755 2.351570 4.944239 5.069011 30 C 6.923835 2.342253 3.608210 4.795889 4.647122 31 C 5.599967 1.354615 4.065354 3.685070 3.637994 32 H 8.069560 6.888846 6.622655 4.774561 3.125378 33 H 6.765457 3.343855 4.897536 4.260369 2.133172 34 H 4.126967 4.781706 5.735812 0.974274 3.238899 35 H 2.848869 2.275496 6.230784 3.357458 4.114776 36 H 2.453892 7.229361 10.618139 6.047852 6.865074 37 H 4.432329 8.683919 11.343078 6.555806 7.251132 38 H 6.777318 10.756366 12.649818 7.952127 8.740830 39 H 7.114996 9.724736 9.753980 5.780284 7.444090 40 H 4.914972 7.361360 7.989389 3.627575 5.630109 41 H 6.571658 4.511202 2.587081 2.247773 3.718941 42 H 8.877730 4.500888 2.596533 5.987667 6.030903 43 H 7.363189 2.555100 4.506536 5.765307 5.380569 44 H 4.130840 2.333205 6.146458 3.360562 2.075360 45 H 3.541985 3.867907 6.737313 2.709400 2.045900 46 H 4.208306 4.652221 5.517053 2.616005 5.170126 47 H 3.467229 4.384584 6.609521 3.938455 5.954738 48 H 4.613199 3.474675 4.914449 3.348196 5.237584 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473292 6.432043 0.000000 9 N 9.129025 11.227556 7.624297 0.000000 10 C 1.320055 1.359440 5.759714 9.917618 0.000000 11 C 2.203396 1.321519 5.649960 11.283825 2.088249 12 C 2.438255 3.602035 3.345508 9.962185 3.475046 13 C 3.300546 4.376042 2.955608 9.967314 4.273126 14 C 4.630532 5.868223 2.474325 10.036618 5.726826 15 C 5.748343 6.878743 3.182322 10.375315 6.761211 16 C 4.757119 6.436858 1.302956 8.885046 6.015995 17 C 6.083929 8.071735 2.305143 7.760268 7.402009 18 C 5.281037 7.384853 1.379650 6.862050 6.588114 19 C 8.206803 10.361219 6.482048 1.159861 9.080487 20 C 5.645700 7.873153 2.463320 5.387458 6.876579 21 C 6.530736 8.781746 3.726331 4.831203 7.723693 22 C 7.238092 9.493534 4.871033 3.508696 8.325341 23 C 7.162057 9.377573 5.079534 2.595295 8.154947 24 C 6.362469 8.529669 4.247549 3.509269 7.353098 25 C 5.553247 7.738497 2.868489 4.832024 6.673525 26 C 3.993078 4.275902 4.420598 11.308223 4.589733 27 C 4.333095 4.331959 5.187448 11.481940 4.665105 28 C 5.394850 4.861534 6.538510 12.796434 5.475959 29 C 6.088688 5.318908 7.208853 13.881466 6.153397 30 C 5.852566 5.269446 6.681938 13.747304 6.096205 31 C 4.873237 4.766545 5.351261 12.525960 5.363071 32 H 2.099297 2.151371 6.393723 9.637893 1.080838 33 H 3.231554 2.148749 6.124007 12.220112 3.147835 34 H 3.266655 5.015949 1.926171 8.129223 4.389469 35 H 5.106424 6.101036 3.316519 10.930729 6.141673 36 H 6.955684 8.969564 3.347921 7.718640 8.262902 37 H 6.896192 9.101402 4.065798 5.634867 8.114328 38 H 8.056571 10.295787 5.827852 3.491313 9.113847 39 H 6.623499 8.677854 4.887665 3.492288 7.492067 40 H 5.165395 7.235938 2.525489 5.645542 6.256204 41 H 4.125917 4.411700 4.937677 10.680943 4.472390 42 H 7.024718 6.025660 8.283561 14.883956 6.961063 43 H 6.651623 5.946720 7.440737 14.657043 6.869641 44 H 3.262678 3.968798 4.036918 10.875058 4.124940 45 H 2.522479 4.196089 2.737430 9.113404 3.756095 46 H 5.645157 6.910126 3.002228 9.651659 6.643124 47 H 6.656284 7.875469 3.486597 10.576493 7.732304 48 H 6.074660 6.861049 4.184833 11.331585 6.938804 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346056 1.553558 0.000000 14 C 4.760562 2.549272 1.563833 0.000000 15 C 5.839167 3.921331 2.560270 1.535517 0.000000 16 C 5.443027 2.968038 2.521204 1.506480 2.487522 17 C 7.220749 4.774882 4.810209 3.917142 4.683983 18 C 6.668240 4.355227 4.256202 3.668889 4.359704 19 C 10.329844 8.891709 8.888833 8.909368 9.277237 20 C 7.372270 5.318667 5.261156 4.931397 5.495166 21 C 8.340816 6.338535 6.491828 6.137529 6.787154 22 C 9.211615 7.410091 7.553863 7.334003 7.902614 23 C 9.215086 7.603471 7.587577 7.528097 7.942653 24 C 8.348065 6.779774 6.569622 6.589202 6.879371 25 C 7.383944 5.594617 5.322090 5.229832 5.568263 26 C 3.218327 2.512412 1.526217 2.538094 3.003509 27 C 3.605802 3.567765 2.533155 3.629259 3.682327 28 C 4.237421 4.702533 3.806447 4.778961 4.684979 29 C 4.539632 5.064376 4.351023 5.133799 5.126137 30 C 4.232448 4.383407 3.849070 4.427616 4.658822 31 C 3.575498 3.107879 2.562993 3.125086 3.625036 32 H 3.131900 4.461695 5.200902 6.636387 7.615733 33 H 1.080477 2.854902 3.538935 4.812995 5.838211 34 H 4.374805 2.655323 1.924539 2.488037 3.075826 35 H 4.872764 2.750048 2.166472 1.092111 2.154497 36 H 8.144699 5.732879 5.869229 4.953813 5.683897 37 H 8.578946 6.487850 6.781062 6.303459 7.067087 38 H 10.039246 8.262380 8.510231 8.263379 8.883010 39 H 8.601670 7.243024 6.914339 7.064458 7.216462 40 H 6.851577 5.129191 4.619214 4.608405 4.789610 41 H 3.912875 3.807871 2.725418 3.871168 3.833168 42 H 5.363119 6.108955 5.433878 6.185451 6.093999 43 H 4.887242 5.066479 4.698356 5.102191 5.371849 44 H 2.733684 1.090367 2.190346 2.807911 4.226833 45 H 3.309043 1.090315 2.180522 2.761895 4.198666 46 H 6.023438 4.220534 2.781796 2.169518 1.092033 47 H 6.795330 4.715384 3.510900 2.171526 1.092347 48 H 5.800458 4.242372 2.824852 2.173976 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431305 0.000000 18 C 2.226560 1.365992 0.000000 19 C 7.734899 6.613661 5.702193 0.000000 20 C 3.596576 2.537510 1.474677 4.227598 0.000000 21 C 4.716932 3.034769 2.503545 3.719581 1.400250 22 C 5.972917 4.411627 3.775462 2.453545 2.420881 23 C 6.316448 5.202718 4.266767 1.435434 2.792164 24 C 5.538495 4.939353 3.764803 2.453793 2.421013 25 C 4.155883 3.756637 2.486855 3.720110 1.399862 26 C 3.866634 6.243129 5.748586 10.258939 6.749637 27 C 4.882208 7.240925 6.555029 10.498507 7.364177 28 C 6.137882 8.534789 7.909067 11.834366 8.745698 29 C 6.585730 8.991407 8.551380 12.879872 9.539341 30 C 5.874179 8.214117 7.955360 12.694178 9.079964 31 C 4.527779 6.848295 6.598236 11.451425 7.747364 32 H 6.812135 8.021378 7.119061 8.896025 7.198955 33 H 5.697748 7.609054 7.193414 11.234927 8.049738 34 H 2.452979 4.195279 3.175515 7.072081 3.772359 35 H 2.120053 4.267312 4.329122 9.790056 5.699092 36 H 3.489706 1.079779 2.208780 6.611400 2.940067 37 H 4.822879 2.753552 2.729218 4.584740 2.161136 38 H 6.859514 5.077123 4.648612 2.675367 3.403675 39 H 6.179941 5.875692 4.633384 2.675762 3.403981 40 H 3.778676 4.023026 2.686511 4.593605 2.150936 41 H 4.904125 7.143523 6.283578 9.740607 6.905666 42 H 7.650920 10.059216 9.629223 13.898531 10.611243 43 H 6.517776 8.773186 8.654882 13.585920 9.854560 44 H 3.356341 5.095716 4.951275 9.787958 6.059509 45 H 2.579448 3.930852 3.509020 8.029959 4.423355 46 H 2.771819 4.805810 4.202443 8.590652 5.102939 47 H 2.697431 4.501053 4.416743 9.468598 5.611748 48 H 3.440353 5.716473 5.412519 10.249792 6.538538 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789241 2.426711 1.399144 0.000000 25 C 2.414397 2.789162 2.407570 1.386122 0.000000 26 C 8.005925 9.042506 8.998179 7.904892 6.702709 27 C 8.679009 9.581290 9.337837 8.132048 7.056867 28 C 10.062208 10.964594 10.698360 9.472427 8.421658 29 C 10.818388 11.820461 11.681099 10.510631 9.378364 30 C 10.293823 11.396438 11.419666 10.343302 9.121413 31 C 8.937327 10.064376 10.147783 9.122051 7.867759 32 H 7.957220 8.390827 8.115023 7.366132 6.877874 33 H 9.046865 10.005217 10.067570 9.182849 8.135414 34 H 5.091759 5.978419 5.818376 4.709294 3.526896 35 H 6.793377 8.061468 8.385725 7.534703 6.162458 36 H 2.942629 4.261980 5.272405 5.281513 4.281312 37 H 1.084397 2.133403 3.385691 3.873403 3.401979 38 H 2.146848 1.083861 2.157582 3.408487 3.872998 39 H 3.873215 3.408596 2.157022 1.083981 2.147638 40 H 3.395689 3.872714 3.390751 2.142443 1.083569 41 H 8.239188 9.026542 8.651151 7.392617 6.419273 42 H 11.896391 12.887319 12.719952 11.529839 10.419498 43 H 11.021418 12.176204 12.282788 11.252762 9.998135 44 H 6.996829 8.149163 8.469507 7.717597 6.493446 45 H 5.341673 6.429119 6.724664 6.024297 4.851559 46 H 6.461671 7.448843 7.319247 6.159595 4.928097 47 H 6.817061 7.974661 8.117584 7.145120 5.828733 48 H 7.844152 8.946310 8.938174 7.824796 6.542701 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384948 0.000000 30 C 2.443018 2.785968 2.380734 1.390395 0.000000 31 C 1.394882 2.378962 2.720501 2.394065 1.384310 32 H 5.559855 5.492867 6.270353 7.037760 7.091198 33 H 3.049825 3.543563 3.918359 3.899863 3.446008 34 H 3.196771 3.609150 4.993492 5.876984 5.634934 35 H 2.758443 4.040147 4.998684 5.055733 4.099499 36 H 7.296778 8.316118 9.604949 10.031200 9.209430 37 H 8.304593 9.118387 10.487207 11.129008 10.480114 38 H 10.013827 10.597426 11.981610 12.807345 12.337601 39 H 8.131955 8.174676 9.462004 10.593010 10.567305 40 H 5.898294 6.137656 7.480716 8.486320 8.320388 41 H 2.146036 1.081635 2.145995 3.402900 3.867496 42 H 3.908188 3.404875 2.147692 1.083162 2.162225 43 H 3.410123 3.868861 3.377268 2.162205 1.083385 44 H 2.752637 3.992873 4.928423 4.987676 4.058998 45 H 3.461358 4.469150 5.690067 6.121639 5.430966 46 H 3.332394 3.678425 4.770659 5.476095 5.248260 47 H 4.010164 4.742998 5.666719 5.989909 5.425463 48 H 2.668738 3.205882 3.956660 4.270884 3.875544 31 32 33 34 35 31 C 0.000000 32 H 6.399929 0.000000 33 H 2.983902 4.162721 0.000000 34 H 4.434771 5.025292 4.939809 0.000000 35 H 2.823857 7.125625 4.717962 3.490895 0.000000 36 H 7.845955 8.835460 8.537872 5.235511 5.212383 37 H 9.101456 8.415003 9.218505 5.622236 6.806262 38 H 10.990902 9.137311 10.836941 6.999141 8.928232 39 H 9.422524 7.413975 9.463032 4.995925 8.072201 40 H 7.124748 6.524915 7.563226 2.752351 5.623880 41 H 3.367021 5.154796 4.126552 3.169569 4.522637 42 H 3.386795 7.796199 4.661862 6.930401 6.063018 43 H 2.135603 7.883752 3.961837 6.556503 4.572200 44 H 2.821633 5.161005 2.696183 3.633693 2.562637 45 H 4.113834 4.605386 3.796702 2.539889 3.070275 46 H 4.258925 7.389838 6.180176 2.647867 3.061405 47 H 4.432638 8.586476 6.758211 3.889030 2.512480 48 H 3.076705 7.833367 5.640767 3.742877 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336587 0.000000 38 H 4.726897 2.457384 0.000000 39 H 6.291875 4.957342 4.303476 0.000000 40 H 4.747496 4.298100 4.956558 2.472111 0.000000 41 H 8.219259 8.790073 10.064991 7.332755 5.455356 42 H 11.095126 12.212079 13.878710 11.571451 9.507751 43 H 9.719453 11.124012 13.085600 11.529159 9.238632 44 H 5.985807 7.000206 8.945354 8.242287 6.075911 45 H 4.836368 5.447355 7.241124 6.598851 4.561274 46 H 5.816669 6.899136 8.475777 6.380864 4.040767 47 H 5.393019 7.007443 8.908473 7.556151 5.157938 48 H 6.714289 8.125840 9.936804 8.085845 5.700287 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950474 2.518488 0.000000 44 H 4.475694 5.984625 4.538792 0.000000 45 H 4.538524 7.176805 6.087516 1.771948 0.000000 46 H 3.518046 6.435967 6.082685 4.762082 4.411342 47 H 4.911882 6.909357 6.005880 4.906868 4.853011 48 H 3.563904 5.172115 4.573727 4.424095 4.756249 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774639 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319102 0.0729737 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4784008072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4359445658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000023 -0.000014 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3245 386. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3670 3471. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000718 0.000001552 0.000001735 2 9 0.000000896 0.000002006 0.000000451 3 9 -0.000000376 -0.000001040 -0.000001567 4 8 0.000001549 -0.000000605 0.000001443 5 7 0.000003571 -0.000000459 -0.000002152 6 7 0.000002386 -0.000001620 -0.000000406 7 7 0.000004035 -0.000002418 -0.000001609 8 7 -0.000001312 0.000000349 0.000000292 9 7 -0.000000537 -0.000002085 -0.000003208 10 6 0.000000961 -0.000000919 0.000000880 11 6 -0.000001028 -0.000000799 0.000002562 12 6 -0.000000806 -0.000001039 -0.000000184 13 6 -0.000000892 0.000002890 -0.000000498 14 6 0.000000072 0.000000664 0.000001679 15 6 -0.000001911 0.000002510 0.000000952 16 6 -0.000000303 0.000000218 0.000001273 17 6 -0.000000874 0.000001169 0.000001372 18 6 0.000000411 0.000001323 -0.000000810 19 6 0.000000694 -0.000004343 0.000000173 20 6 -0.000000350 -0.000000149 0.000000118 21 6 0.000000416 -0.000000601 0.000000275 22 6 -0.000000692 -0.000000115 -0.000000737 23 6 -0.000000322 -0.000001256 -0.000002097 24 6 -0.000001166 -0.000001435 -0.000002399 25 6 0.000000811 -0.000001015 -0.000000560 26 6 0.000000463 0.000000916 0.000001022 27 6 0.000000441 -0.000000347 -0.000000969 28 6 -0.000003475 0.000000261 0.000001771 29 6 -0.000000158 0.000001252 -0.000000750 30 6 0.000000235 0.000001185 0.000000618 31 6 -0.000001355 0.000001284 0.000000837 32 1 0.000002585 -0.000002343 -0.000001335 33 1 0.000002020 0.000000224 0.000000063 34 1 -0.000000430 -0.000000324 -0.000000927 35 1 -0.000000895 0.000001231 0.000001379 36 1 0.000000419 0.000001380 0.000001074 37 1 0.000001056 0.000000009 0.000000897 38 1 0.000000534 -0.000000984 -0.000000143 39 1 -0.000000750 -0.000002534 -0.000002097 40 1 -0.000000632 -0.000001273 -0.000000835 41 1 -0.000001403 -0.000000236 -0.000000822 42 1 -0.000001331 0.000000861 0.000000565 43 1 -0.000000233 0.000001930 0.000001006 44 1 0.000001007 0.000000781 0.000001193 45 1 0.000002140 0.000000525 0.000000045 46 1 -0.000002212 0.000000849 0.000000028 47 1 -0.000002042 0.000001653 0.000000627 48 1 -0.000001935 0.000000918 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004343 RMS 0.000001386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002202 RMS 0.000000546 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= 1.73D-11 DEPred=-1.37D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 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 0.00013 0.00234 0.00336 0.00466 Eigenvalues --- 0.00655 0.00943 0.01155 0.01330 0.01530 Eigenvalues --- 0.01649 0.01850 0.01925 0.02020 0.02089 Eigenvalues --- 0.02137 0.02145 0.02166 0.02179 0.02194 Eigenvalues --- 0.02210 0.02221 0.02224 0.02241 0.02252 Eigenvalues --- 0.02266 0.02272 0.02303 0.02349 0.02372 Eigenvalues --- 0.02512 0.03016 0.03260 0.04126 0.04333 Eigenvalues --- 0.04937 0.05054 0.05069 0.05460 0.05517 Eigenvalues --- 0.05600 0.05922 0.06136 0.06738 0.07174 Eigenvalues --- 0.07897 0.08242 0.08993 0.09440 0.10716 Eigenvalues --- 0.13469 0.14629 0.15252 0.15362 0.15537 Eigenvalues --- 0.15962 0.15983 0.15997 0.15999 0.16009 Eigenvalues --- 0.16018 0.16073 0.16173 0.16235 0.17893 Eigenvalues --- 0.18742 0.19832 0.20457 0.21108 0.22060 Eigenvalues --- 0.22083 0.22118 0.22920 0.23214 0.23360 Eigenvalues --- 0.23861 0.24054 0.24248 0.24813 0.24973 Eigenvalues --- 0.25022 0.25382 0.25734 0.26215 0.27021 Eigenvalues --- 0.27481 0.29247 0.29921 0.30062 0.30914 Eigenvalues --- 0.32528 0.33793 0.34333 0.34522 0.34614 Eigenvalues --- 0.34728 0.34862 0.34932 0.35202 0.35433 Eigenvalues --- 0.35496 0.35505 0.35549 0.35580 0.35681 Eigenvalues --- 0.35779 0.35964 0.36105 0.36270 0.37597 Eigenvalues --- 0.38668 0.40675 0.41313 0.41548 0.42686 Eigenvalues --- 0.43125 0.43424 0.45182 0.45702 0.45977 Eigenvalues --- 0.46651 0.46921 0.47188 0.47643 0.47903 Eigenvalues --- 0.48381 0.48763 0.50285 0.50753 0.52448 Eigenvalues --- 0.52767 0.53332 0.54593 0.55930 0.59772 Eigenvalues --- 0.63350 0.67646 1.28721 Eigenvalue 1 is 2.64D-08 Eigenvector: D18 D19 D15 D16 D17 1 0.34880 0.33681 0.30856 0.29656 0.25236 D73 D74 D75 D76 D14 1 -0.24880 -0.23207 -0.23009 -0.21336 0.21211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.54355636D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03026 0.18827 0.01624 0.48771 0.27753 Iteration 1 RMS(Cart)= 0.00004804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54147 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65407 0.00000 0.00001 0.00000 0.00001 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00001 0.00000 0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00000 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 0.00000 -0.00001 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00001 1.90063 A17 1.86030 0.00000 -0.00001 0.00000 -0.00001 1.86029 A18 1.93133 0.00000 0.00001 0.00000 0.00001 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 -0.00001 0.00000 -0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00001 0.00000 0.00001 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92876 0.00000 0.00001 0.00000 0.00001 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00001 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10028 0.00000 0.00000 0.00000 0.00001 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00001 0.00000 0.00001 3.14150 A85 3.14190 0.00000 -0.00002 0.00000 -0.00002 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26445 0.00000 0.00003 0.00000 0.00003 1.26448 D6 -0.84899 0.00000 0.00003 0.00000 0.00004 -0.84895 D7 -2.95002 0.00000 0.00003 0.00000 0.00003 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 -0.00001 0.00508 D9 3.08666 0.00000 0.00000 0.00000 0.00001 3.08667 D10 -0.00610 0.00000 0.00001 0.00000 0.00002 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00001 0.00000 0.00000 -3.08131 D13 0.06783 0.00000 -0.00001 -0.00001 -0.00002 0.06781 D14 -1.58260 0.00000 0.00001 -0.00001 0.00000 -1.58260 D15 2.55897 0.00000 0.00000 -0.00001 -0.00001 2.55896 D16 0.51527 0.00000 0.00000 -0.00001 -0.00001 0.51526 D17 1.48598 0.00000 0.00002 -0.00001 0.00001 1.48600 D18 -0.65563 0.00000 0.00001 -0.00001 0.00000 -0.65563 D19 -2.69933 0.00000 0.00001 -0.00001 0.00000 -2.69933 D20 -0.00261 0.00000 -0.00001 0.00000 -0.00001 -0.00262 D21 3.13199 0.00000 0.00001 0.00000 0.00001 3.13199 D22 -0.00087 0.00000 0.00001 0.00000 0.00002 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00413 0.00000 -0.00002 0.00000 -0.00002 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13628 0.00000 -0.00001 0.00000 -0.00001 -3.13629 D30 0.95269 0.00000 0.00003 -0.00001 0.00002 0.95272 D31 3.07483 0.00000 0.00003 -0.00001 0.00002 3.07485 D32 -1.09205 0.00000 0.00004 -0.00001 0.00003 -1.09203 D33 3.07678 0.00000 0.00004 -0.00001 0.00003 3.07681 D34 -1.08427 0.00000 0.00004 -0.00001 0.00003 -1.08425 D35 1.03203 0.00000 0.00004 -0.00001 0.00004 1.03207 D36 -1.11126 0.00000 0.00005 -0.00001 0.00004 -1.11123 D37 1.01087 0.00000 0.00004 -0.00001 0.00003 1.01091 D38 3.12717 0.00000 0.00005 -0.00001 0.00004 3.12722 D39 -1.04232 0.00000 -0.00001 0.00000 -0.00001 -1.04233 D40 1.08947 0.00000 0.00000 0.00000 -0.00001 1.08946 D41 -3.13059 0.00000 -0.00001 0.00000 -0.00001 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00001 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00001 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 -0.00001 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 -0.00001 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 -0.00001 -1.06454 D48 -0.02880 0.00000 0.00000 0.00000 0.00001 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 -0.00001 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 -0.00001 0.00000 -0.00001 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 -0.00001 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 -0.00001 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 -0.00001 -1.13154 D58 0.96494 0.00000 -0.00001 0.00000 -0.00001 0.96493 D59 3.05544 0.00000 0.00000 0.00000 -0.00001 3.05543 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36971 0.00000 -0.00003 0.00000 -0.00003 2.36968 D64 -0.78748 0.00000 -0.00003 0.00000 -0.00002 -0.78750 D65 -1.76454 0.00000 -0.00003 0.00000 -0.00002 -1.76456 D66 1.36146 0.00000 -0.00002 0.00000 -0.00002 1.36144 D67 0.30968 0.00000 -0.00003 0.00000 -0.00003 0.30965 D68 -2.84750 0.00000 -0.00003 0.00000 -0.00003 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13762 0.00000 0.00001 0.00000 0.00001 3.13763 D71 3.10446 0.00000 0.00000 0.00000 -0.00001 3.10445 D72 -0.02645 0.00000 0.00001 0.00000 0.00001 -0.02644 D73 2.83196 0.00000 0.00001 0.00000 0.00001 2.83197 D74 -0.30741 0.00000 0.00000 0.00000 0.00000 -0.30740 D75 -0.32081 0.00000 -0.00001 0.00000 -0.00001 -0.32081 D76 2.82301 0.00000 -0.00002 0.00000 -0.00001 2.82300 D77 3.13261 0.00000 -0.00001 0.00000 -0.00001 3.13260 D78 -0.02752 0.00000 -0.00001 0.00000 -0.00001 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13625 0.00000 0.00002 0.00000 0.00002 -3.13624 D82 -0.00116 0.00000 0.00001 0.00000 0.00000 -0.00116 D83 0.00752 0.00000 0.00001 0.00000 0.00001 0.00753 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11602 0.00000 -0.00001 0.00000 -0.00001 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00001 0.00000 0.00000 3.13797 D90 0.00039 0.00000 0.00001 0.00000 0.00001 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 -0.00001 0.00000 -0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 -0.00001 0.00000 -0.00001 -3.10966 D102 0.02721 0.00000 -0.00001 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02215 0.00000 0.00001 0.00000 0.00001 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 -0.00001 -0.00194 D109 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 -0.00001 0.00000 -0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.534721D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927705 6.677277 2 9 0 -2.006961 10.812360 2.835641 3 9 0 2.412111 9.469354 -0.000043 4 8 0 1.072978 8.393427 4.471291 5 7 0 1.117234 11.169748 5.084411 6 7 0 2.151823 10.906604 5.914625 7 7 0 2.699545 12.550979 4.462277 8 7 0 -0.511403 7.358182 6.486235 9 7 0 3.789832 4.281872 11.978540 10 6 0 3.071511 11.759426 5.503027 11 6 0 1.463947 12.145408 4.227276 12 6 0 -0.104888 10.396156 5.145337 13 6 0 -0.064483 9.169029 4.193468 14 6 0 -1.365211 8.319474 4.372188 15 6 0 -1.373805 7.104278 3.433552 16 6 0 -1.499407 7.859325 5.800382 17 6 0 -2.209273 7.235654 8.040556 18 6 0 -0.890960 7.007087 7.765336 19 6 0 2.997871 4.744220 11.268394 20 6 0 0.109674 6.428947 8.681391 21 6 0 -0.108397 6.398415 10.064219 22 6 0 0.832831 5.843570 10.916349 23 6 0 2.017518 5.316141 10.389594 24 6 0 2.251279 5.348894 9.010505 25 6 0 1.300588 5.902568 8.167321 26 6 0 0.062492 9.652372 2.751387 27 6 0 1.188020 9.325416 1.997184 28 6 0 1.313321 9.799620 0.701612 29 6 0 0.353026 10.600214 0.105824 30 6 0 -0.775518 10.932552 0.846861 31 6 0 -0.899210 10.457741 2.141299 32 1 0 4.042623 11.816767 5.974052 33 1 0 0.794402 12.524823 3.468868 34 1 0 0.904579 7.946445 5.320443 35 1 0 -2.219798 8.957082 4.135876 36 1 0 -2.757791 7.022037 8.945773 37 1 0 -1.011572 6.825528 10.485845 38 1 0 0.658246 5.825408 11.985903 39 1 0 3.169992 4.940401 8.605392 40 1 0 1.475399 5.924236 7.098166 41 1 0 1.961311 8.705376 2.430203 42 1 0 0.485542 10.953734 -0.909411 43 1 0 -1.558828 11.555832 0.432528 44 1 0 -0.946232 11.045168 4.900749 45 1 0 -0.210255 10.061461 6.177645 46 1 0 -0.494649 6.482331 3.614672 47 1 0 -2.270428 6.502947 3.599957 48 1 0 -1.365081 7.426693 2.389981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904233 0.000000 3 F 8.727976 5.419683 0.000000 4 O 4.649164 4.244127 4.789961 0.000000 5 N 5.471870 3.865914 5.515407 2.843560 0.000000 6 N 5.993644 5.175376 6.092350 3.092439 1.352359 7 N 7.660610 5.274462 5.430592 4.464419 2.190561 8 N 2.553182 5.243556 7.421306 2.764415 4.375569 9 N 9.348856 12.642891 13.126101 8.980255 10.105178 10 C 7.268987 5.814015 5.996917 4.048279 2.083785 11 C 6.607201 3.969997 5.092201 3.780180 1.344173 12 C 4.096434 3.020895 5.802514 2.419221 1.447666 13 C 4.035578 2.884000 4.879471 1.404479 2.488596 14 C 2.848917 2.997883 5.891247 2.441323 3.846279 15 C 3.717700 3.808971 5.631724 2.953904 5.045657 16 C 1.733256 4.215177 7.178934 2.944302 4.279991 17 C 1.718008 6.318615 9.539278 4.985304 5.939826 18 C 2.539609 6.326726 8.790572 4.077956 5.343028 19 C 8.191606 11.531782 12.233057 7.951260 9.114047 20 C 3.986074 7.607053 9.482224 4.744689 6.035614 21 C 4.704309 8.679850 10.820027 6.054466 7.004732 22 C 6.078623 9.902077 11.610686 6.935287 7.903199 23 C 6.760619 10.171877 11.195956 6.737074 7.951113 24 C 6.292516 9.279602 9.909290 5.591246 7.112145 25 C 4.975495 7.966979 8.981274 4.462827 6.105828 26 C 5.265224 2.373880 3.622785 2.358833 2.976224 27 C 6.429390 3.622419 2.346920 2.646326 3.596879 28 C 7.599755 4.074800 1.344893 4.030586 4.596153 29 C 7.843571 3.614754 2.351570 4.944244 5.068995 30 C 6.923850 2.342252 3.608209 4.795893 4.647107 31 C 5.599979 1.354613 4.065354 3.685075 3.637981 32 H 8.069577 6.888827 6.622592 4.774552 3.125379 33 H 6.765436 3.343822 4.897573 4.260386 2.133173 34 H 4.126958 4.781712 5.735806 0.974274 3.238921 35 H 2.848867 2.275515 6.230797 3.357467 4.114777 36 H 2.453893 7.229385 10.618139 6.047850 6.865089 37 H 4.432346 8.683965 11.343071 6.555800 7.251176 38 H 6.777324 10.756409 12.649794 7.952114 8.740894 39 H 7.114984 9.724751 9.753938 5.780281 7.444184 40 H 4.914961 7.361366 7.989359 3.627578 5.630176 41 H 6.571661 4.511202 2.587079 2.247774 3.718925 42 H 8.877744 4.500886 2.596537 5.987671 6.030887 43 H 7.363206 2.555098 4.506536 5.765311 5.380556 44 H 4.130801 2.333242 6.146497 3.360562 2.075367 45 H 3.541995 3.867945 6.737301 2.709367 2.045895 46 H 4.208322 4.652217 5.517040 2.616015 5.170123 47 H 3.467249 4.384591 6.609520 3.938464 5.954737 48 H 4.613216 3.474674 4.914453 3.348217 5.237585 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473344 6.432086 0.000000 9 N 9.129141 11.227692 7.624285 0.000000 10 C 1.320055 1.359439 5.759767 9.917765 0.000000 11 C 2.203396 1.321520 5.649994 11.283928 2.088249 12 C 2.438258 3.602037 3.345527 9.962228 3.475048 13 C 3.300540 4.376036 2.955619 9.967317 4.273121 14 C 4.630539 5.868219 2.474321 10.036598 5.726830 15 C 5.748344 6.878736 3.182307 10.375256 6.761210 16 C 4.757146 6.436873 1.302954 8.885036 6.016020 17 C 6.083964 8.071756 2.305144 7.760271 7.402044 18 C 5.281088 7.384894 1.379649 6.862048 6.588167 19 C 8.206925 10.361357 6.482041 1.159860 9.080638 20 C 5.645775 7.873222 2.463315 5.387457 6.876662 21 C 6.530811 8.781818 3.726330 4.831208 7.723776 22 C 7.238183 9.493629 4.871029 3.508704 8.325448 23 C 7.162169 9.377693 5.079526 2.595296 8.155082 24 C 6.362586 8.529791 4.247539 3.509261 7.353237 25 C 5.553343 7.738591 2.868479 4.832017 6.673636 26 C 3.993053 4.275876 4.420605 11.308213 4.589705 27 C 4.333061 4.331934 5.187449 11.481909 4.665070 28 C 5.394813 4.861501 6.538509 12.796396 5.475916 29 C 6.088655 5.318865 7.208860 13.881444 6.153352 30 C 5.852541 5.269403 6.681947 13.747300 6.096166 31 C 4.873220 4.766511 5.351273 12.525964 5.363043 32 H 2.099298 2.151369 6.393783 9.638072 1.080838 33 H 3.231555 2.148748 6.124035 12.220203 3.147835 34 H 3.266682 5.015982 1.926170 8.129210 4.389505 35 H 5.106432 6.101030 3.316517 10.930719 6.141676 36 H 6.955719 8.969585 3.347922 7.718649 8.262937 37 H 6.896253 9.101458 4.065805 5.634874 8.114394 38 H 8.056658 10.295880 5.827849 3.491330 9.113951 39 H 6.623630 8.677996 4.887654 3.492276 7.492227 40 H 5.165493 7.236032 2.525479 5.645530 6.256316 41 H 4.125881 4.411686 4.937675 10.680900 4.472360 42 H 7.024684 6.025615 8.283566 14.883929 6.961015 43 H 6.651603 5.946674 7.440748 14.657048 6.869604 44 H 3.262681 3.968806 4.036918 10.875091 4.124945 45 H 2.522470 4.196084 2.737451 9.113437 3.756086 46 H 5.645156 6.910123 3.002210 9.651585 6.643125 47 H 6.656290 7.875463 3.486574 10.576416 7.732307 48 H 6.074661 6.861042 4.184825 11.331527 6.938802 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346053 1.553553 0.000000 14 C 4.760558 2.549271 1.563835 0.000000 15 C 5.839163 3.921329 2.560272 1.535517 0.000000 16 C 5.443035 2.968043 2.521211 1.506481 2.487521 17 C 7.220757 4.774883 4.810213 3.917145 4.683989 18 C 6.668268 4.355238 4.256208 3.668887 4.359695 19 C 10.329949 8.891756 8.888843 8.909354 9.277186 20 C 7.372321 5.318690 5.261163 4.931390 5.495142 21 C 8.340868 6.338560 6.491837 6.137529 6.787138 22 C 9.211686 7.410124 7.553872 7.333998 7.902586 23 C 9.215177 7.603512 7.587586 7.528084 7.942608 24 C 8.348159 6.779816 6.569629 6.589183 6.879317 25 C 7.384016 5.594648 5.322095 5.229814 5.568218 26 C 3.218315 2.512414 1.526217 2.538100 3.003512 27 C 3.605801 3.567767 2.533156 3.629264 3.682330 28 C 4.237419 4.702537 3.806447 4.778964 4.684977 29 C 4.539619 5.064387 4.351027 5.133808 5.126138 30 C 4.232426 4.383419 3.849073 4.427623 4.658820 31 C 3.575477 3.107890 2.562995 3.125093 3.625034 32 H 3.131900 4.461698 5.200896 6.636392 7.615733 33 H 1.080477 2.854906 3.538938 4.812991 5.838209 34 H 4.374836 2.655328 1.924542 2.488028 3.075814 35 H 4.872756 2.750053 2.166477 1.092111 2.154495 36 H 8.144705 5.732878 5.869233 4.953817 5.683904 37 H 8.578986 6.487873 6.781075 6.303470 7.067089 38 H 10.039315 8.262413 8.510240 8.263377 8.882986 39 H 8.601779 7.243071 6.914347 7.064433 7.216396 40 H 6.851651 5.129222 4.619219 4.608382 4.789557 41 H 3.912884 3.807868 2.725420 3.871173 3.833174 42 H 5.363107 6.108966 5.433882 6.185459 6.093998 43 H 4.887217 5.066494 4.698358 5.102198 5.371845 44 H 2.733690 1.090367 2.190349 2.807905 4.226831 45 H 3.309037 1.090314 2.180515 2.761906 4.198670 46 H 6.023439 4.220530 2.781796 2.169516 1.092033 47 H 6.795326 4.715384 3.510904 2.171527 1.092348 48 H 5.800459 4.242379 2.824863 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734891 6.613662 5.702191 0.000000 20 C 3.596572 2.537511 1.474676 4.227597 0.000000 21 C 4.716934 3.034775 2.503546 3.719584 1.400250 22 C 5.972915 4.411630 3.775461 2.453549 2.420880 23 C 6.316440 5.202718 4.266763 1.435436 2.792161 24 C 5.538483 4.939351 3.764800 2.453792 2.421013 25 C 4.155872 3.756635 2.486853 3.720107 1.399863 26 C 3.866642 6.243136 5.748590 10.258938 6.749640 27 C 4.882213 7.240928 6.555028 10.498488 7.364168 28 C 6.137885 8.534792 7.909064 11.834342 8.745688 29 C 6.585741 8.991419 8.551386 12.879862 9.539342 30 C 5.874190 8.214132 7.955370 12.694183 9.079971 31 C 4.527791 6.848309 6.598248 11.451438 7.747375 32 H 6.812166 8.021424 7.119127 8.896207 7.199054 33 H 5.697753 7.609054 7.193434 11.235020 8.049779 34 H 2.452974 4.195273 3.175509 7.072075 3.772353 35 H 2.120051 4.267312 4.329119 9.790051 5.699089 36 H 3.489708 1.079779 2.208781 6.611404 2.940070 37 H 4.822891 2.753567 2.729226 4.584742 2.161139 38 H 6.859515 5.077128 4.648611 2.675375 3.403673 39 H 6.179926 5.875688 4.633380 2.675761 3.403981 40 H 3.778662 4.023024 2.686510 4.593600 2.150939 41 H 4.904129 7.143522 6.283572 9.740577 6.905652 42 H 7.650929 10.059227 9.629228 13.898518 10.611242 43 H 6.517788 8.773204 8.654895 13.585933 9.854572 44 H 3.356327 5.095690 4.951264 9.787993 6.059512 45 H 2.579466 3.930865 3.509035 8.029997 4.423376 46 H 2.771819 4.805816 4.202433 8.590587 5.102910 47 H 2.697426 4.501057 4.416726 9.468528 5.611713 48 H 3.440357 5.716481 5.412514 10.249743 6.538520 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005931 9.042510 8.998179 7.904889 6.702705 27 C 8.679002 9.581279 9.337821 8.132030 7.056851 28 C 10.062200 10.964581 10.698340 9.472403 8.421638 29 C 10.818394 11.820462 11.681092 10.510617 9.378352 30 C 10.293839 11.396451 11.419671 10.343298 9.121408 31 C 8.937346 10.064394 10.147794 9.122055 7.867760 32 H 7.957322 8.390956 8.115184 7.366298 6.878004 33 H 9.046909 10.005278 10.067649 9.182929 8.135475 34 H 5.091751 5.978411 5.818370 4.709292 3.526893 35 H 6.793382 8.061471 8.385719 7.534690 6.162444 36 H 2.942637 4.261985 5.272407 5.281513 4.281313 37 H 1.084397 2.133400 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083982 2.147637 40 H 3.395692 3.872715 3.390748 2.142440 1.083569 41 H 8.239172 9.026520 8.651126 7.392592 6.419253 42 H 11.896396 12.887318 12.719942 11.529821 10.419484 43 H 11.021441 12.176226 12.282800 11.252764 9.998134 44 H 6.996834 8.149179 8.469533 7.717623 6.493460 45 H 5.341697 6.429148 6.724697 6.024328 4.851582 46 H 6.461647 7.448805 7.319191 6.159530 4.928043 47 H 6.817036 7.974621 8.117522 7.145047 5.828672 48 H 7.844140 8.946287 8.938133 7.824746 6.542661 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559821 5.492820 6.270295 7.037701 7.091150 33 H 3.049827 3.543586 3.918382 3.899872 3.445997 34 H 3.196770 3.609147 4.993488 5.876985 5.634935 35 H 2.758457 4.040161 4.998696 5.055752 4.099518 36 H 7.296785 8.316121 9.604952 10.031214 9.209447 37 H 8.304607 9.118388 10.487209 11.129026 10.480142 38 H 10.013833 10.597416 11.981598 12.807350 12.337620 39 H 8.131949 8.174654 9.461975 10.592990 10.567295 40 H 5.898287 6.137640 7.480693 8.486303 8.320377 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752664 3.992903 4.928460 4.987722 4.059044 45 H 3.461357 4.469138 5.690060 6.121647 5.430984 46 H 3.332391 3.678420 4.770648 5.476087 5.248250 47 H 4.010171 4.743003 5.666720 5.989915 5.425468 48 H 2.668750 3.205894 3.956665 4.270890 3.875545 31 32 33 34 35 31 C 0.000000 32 H 6.399896 0.000000 33 H 2.983889 4.162719 0.000000 34 H 4.434773 5.025328 4.939839 0.000000 35 H 2.823874 7.125630 4.717952 3.490890 0.000000 36 H 7.845970 8.835508 8.537870 5.235504 5.212384 37 H 9.101485 8.415084 9.218539 5.622230 6.806279 38 H 10.990924 9.137437 10.837001 6.999132 8.928239 39 H 9.422523 7.414166 9.463127 4.995928 8.072183 40 H 7.124743 6.525044 7.563287 2.752357 5.623860 41 H 3.367021 5.154753 4.126582 3.169565 4.522648 42 H 3.386795 7.796134 4.661871 6.930400 6.063036 43 H 2.135603 7.883707 3.961817 6.556505 4.572217 44 H 2.821674 5.161010 2.696195 3.633693 2.562636 45 H 4.113853 4.605379 3.796704 2.539871 3.070300 46 H 4.258917 7.389839 6.180180 2.647852 3.061402 47 H 4.432642 8.586480 6.758207 3.889014 2.512480 48 H 3.076707 7.833363 5.640770 3.742874 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726904 2.457378 0.000000 39 H 6.291874 4.957346 4.303482 0.000000 40 H 4.747496 4.298106 4.956559 2.472106 0.000000 41 H 8.219258 8.790064 10.064968 7.332728 5.455339 42 H 11.095139 12.212096 13.878713 11.571427 9.507731 43 H 9.719473 11.124048 13.085628 11.529153 9.238622 44 H 5.985779 7.000209 8.945370 8.242321 6.075926 45 H 4.836380 5.447381 7.241153 6.598885 4.561296 46 H 5.816677 6.899130 8.475743 6.380785 4.040704 47 H 5.393025 7.007440 8.908438 7.556063 5.157867 48 H 6.714299 8.125847 9.936785 8.085782 5.700238 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475716 5.984672 4.538838 0.000000 45 H 4.538501 7.176813 6.087542 1.771950 0.000000 46 H 3.518045 6.435957 6.082675 4.762079 4.411336 47 H 4.911887 6.909362 6.005884 4.906865 4.853022 48 H 3.563921 5.172118 4.573724 4.424110 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319096 0.0729733 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768512841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343950156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000036 0.000014 -0.000017 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3624 149. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3661 3659. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000059 0.000001987 0.000001214 2 9 0.000000469 0.000001813 0.000001275 3 9 -0.000001583 -0.000000545 -0.000000685 4 8 -0.000000633 -0.000000288 -0.000000413 5 7 0.000001468 -0.000000420 0.000000096 6 7 0.000001588 -0.000001249 -0.000000631 7 7 0.000002136 -0.000001079 -0.000000153 8 7 -0.000000300 0.000000391 0.000000447 9 7 0.000000048 -0.000003116 -0.000001869 10 6 0.000002256 -0.000001798 -0.000000661 11 6 0.000001839 -0.000000742 -0.000000040 12 6 0.000001063 0.000000442 0.000000599 13 6 0.000000022 0.000000448 0.000000195 14 6 -0.000000781 0.000001134 0.000000507 15 6 -0.000001563 0.000001419 0.000000518 16 6 -0.000000176 0.000001147 0.000000664 17 6 0.000000258 0.000001166 0.000000806 18 6 0.000000058 0.000000511 -0.000000072 19 6 -0.000000262 -0.000002553 -0.000001624 20 6 -0.000000038 -0.000000312 -0.000000091 21 6 0.000000462 -0.000000351 -0.000000265 22 6 0.000000646 -0.000001186 -0.000000488 23 6 -0.000000118 -0.000001623 -0.000001159 24 6 -0.000000458 -0.000001726 -0.000001148 25 6 -0.000000721 -0.000000997 -0.000000801 26 6 -0.000000519 0.000000609 0.000000323 27 6 -0.000000893 0.000000002 -0.000000257 28 6 -0.000000980 0.000000020 -0.000000218 29 6 -0.000000895 0.000000698 0.000000340 30 6 -0.000000327 0.000001381 0.000000776 31 6 -0.000000049 0.000001238 0.000000862 32 1 0.000002273 -0.000002408 -0.000001014 33 1 0.000001699 -0.000000091 0.000000369 34 1 -0.000000364 -0.000000458 -0.000000222 35 1 -0.000000208 0.000001784 0.000001044 36 1 0.000000422 0.000001454 0.000001042 37 1 0.000000907 0.000000131 0.000000255 38 1 0.000000903 -0.000001143 -0.000000530 39 1 -0.000001045 -0.000002211 -0.000001598 40 1 -0.000001033 -0.000000936 -0.000000793 41 1 -0.000001056 -0.000000643 -0.000000649 42 1 -0.000000987 0.000000817 0.000000252 43 1 -0.000000045 0.000001918 0.000001180 44 1 0.000001429 0.000000861 0.000000762 45 1 0.000001155 0.000000274 0.000000477 46 1 -0.000002042 0.000000749 0.000000031 47 1 -0.000002042 0.000001918 0.000000763 48 1 -0.000001924 0.000001565 0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003116 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000211 RMS 0.000000064 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -1.37D-10 DEPred=-2.53D-10 R= 5.40D-01 Trust test= 5.40D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 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 0.00027 0.00178 0.00298 0.00489 Eigenvalues --- 0.00645 0.00892 0.00943 0.01159 0.01463 Eigenvalues --- 0.01659 0.01813 0.01894 0.01993 0.02085 Eigenvalues --- 0.02108 0.02154 0.02175 0.02191 0.02203 Eigenvalues --- 0.02211 0.02221 0.02226 0.02242 0.02250 Eigenvalues --- 0.02262 0.02277 0.02286 0.02389 0.02404 Eigenvalues --- 0.02537 0.03118 0.03717 0.04266 0.04557 Eigenvalues --- 0.04636 0.05085 0.05119 0.05286 0.05610 Eigenvalues --- 0.05650 0.06228 0.06552 0.07139 0.07243 Eigenvalues --- 0.08242 0.09018 0.09376 0.09967 0.11443 Eigenvalues --- 0.13757 0.14076 0.14807 0.15156 0.15641 Eigenvalues --- 0.15902 0.15957 0.15981 0.15993 0.16003 Eigenvalues --- 0.16015 0.16025 0.16097 0.16343 0.17135 Eigenvalues --- 0.18311 0.19495 0.19737 0.21088 0.22016 Eigenvalues --- 0.22275 0.22521 0.22643 0.22996 0.23400 Eigenvalues --- 0.23775 0.24055 0.24105 0.24765 0.24997 Eigenvalues --- 0.25078 0.25542 0.25647 0.26176 0.27009 Eigenvalues --- 0.27541 0.27771 0.29656 0.30183 0.30811 Eigenvalues --- 0.32487 0.33752 0.33953 0.34339 0.34461 Eigenvalues --- 0.34611 0.34723 0.34877 0.35007 0.35424 Eigenvalues --- 0.35492 0.35530 0.35533 0.35569 0.35674 Eigenvalues --- 0.35810 0.35964 0.36057 0.36244 0.36957 Eigenvalues --- 0.38384 0.39700 0.40204 0.41147 0.41957 Eigenvalues --- 0.42600 0.43204 0.45188 0.45838 0.45997 Eigenvalues --- 0.46413 0.46456 0.47129 0.47470 0.47563 Eigenvalues --- 0.47922 0.48380 0.48662 0.49719 0.52291 Eigenvalues --- 0.52809 0.53025 0.54634 0.56001 0.60087 Eigenvalues --- 0.63153 0.67128 1.28341 Eigenvalue 1 is 5.65D-11 Eigenvector: D74 D76 D73 D75 D65 1 -0.32510 -0.32296 -0.30015 -0.29801 0.24313 D63 D67 D6 D7 D5 1 0.24137 0.23993 -0.21997 -0.21659 -0.20445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-2.58587282D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.68261 0.05811 0.41699 0.02528 -0.18299 Iteration 1 RMS(Cart)= 0.00004147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 -0.00001 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 -0.00001 -0.00001 1.95765 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00001 0.00001 1.86965 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 -0.00001 -0.00001 1.92753 A27 1.94413 0.00000 0.00000 -0.00001 -0.00001 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 -0.00001 -0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00001 0.00001 2.14640 A41 2.15192 0.00000 0.00000 -0.00001 -0.00001 2.15191 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00001 0.00001 2.24730 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99296 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00001 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 A85 3.14189 0.00000 0.00000 0.00001 0.00001 3.14190 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00001 0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26448 0.00000 0.00000 0.00005 0.00005 1.26453 D6 -0.84895 0.00000 0.00000 0.00005 0.00004 -0.84891 D7 -2.94999 0.00000 0.00000 0.00005 0.00005 -2.94994 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00002 0.00002 3.08669 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08131 0.00000 0.00000 -0.00002 -0.00002 -3.08133 D13 0.06781 0.00000 0.00000 -0.00002 -0.00002 0.06779 D14 -1.58260 0.00000 0.00000 0.00001 0.00001 -1.58259 D15 2.55896 0.00000 0.00000 0.00000 0.00001 2.55897 D16 0.51526 0.00000 0.00000 0.00000 0.00001 0.51527 D17 1.48600 0.00000 0.00000 0.00003 0.00003 1.48602 D18 -0.65563 0.00000 0.00000 0.00003 0.00003 -0.65560 D19 -2.69933 0.00000 0.00000 0.00003 0.00003 -2.69930 D20 -0.00262 0.00000 0.00000 -0.00001 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 -0.00001 3.13199 D22 -0.00085 0.00000 0.00000 0.00001 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13533 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 -0.00001 -0.00001 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95272 0.00000 0.00000 0.00001 0.00000 0.95272 D31 3.07485 0.00000 0.00000 0.00001 0.00000 3.07485 D32 -1.09203 0.00000 0.00000 0.00000 0.00000 -1.09203 D33 3.07681 0.00000 0.00000 0.00001 0.00001 3.07682 D34 -1.08425 0.00000 0.00000 0.00001 0.00001 -1.08424 D35 1.03207 0.00000 0.00000 0.00000 0.00000 1.03206 D36 -1.11123 0.00000 0.00000 0.00001 0.00000 -1.11122 D37 1.01091 0.00000 0.00000 0.00001 0.00000 1.01091 D38 3.12722 0.00000 0.00000 0.00000 -0.00001 3.12721 D39 -1.04233 0.00000 0.00000 0.00002 0.00002 -1.04231 D40 1.08946 0.00000 0.00000 0.00002 0.00002 1.08948 D41 -3.13060 0.00000 0.00000 0.00002 0.00002 -3.13058 D42 3.12830 0.00000 0.00000 0.00002 0.00002 3.12831 D43 -1.02310 0.00000 0.00000 0.00002 0.00002 -1.02308 D44 1.04003 0.00000 0.00000 0.00002 0.00002 1.04005 D45 1.02373 0.00000 0.00000 0.00002 0.00002 1.02375 D46 -3.12767 0.00000 0.00000 0.00002 0.00002 -3.12765 D47 -1.06454 0.00000 0.00000 0.00002 0.00003 -1.06452 D48 -0.02879 0.00000 0.00000 0.00003 0.00003 -0.02876 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00003 0.00003 2.04348 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00003 0.00003 -2.13101 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00706 D55 3.10352 0.00000 0.00000 0.00001 0.00001 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00001 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00001 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00001 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36968 0.00000 0.00000 -0.00005 -0.00005 2.36963 D64 -0.78750 0.00000 0.00000 -0.00004 -0.00004 -0.78754 D65 -1.76456 0.00000 0.00000 -0.00006 -0.00005 -1.76461 D66 1.36144 0.00000 0.00000 -0.00005 -0.00004 1.36140 D67 0.30965 0.00000 0.00000 -0.00006 -0.00005 0.30960 D68 -2.84753 0.00000 0.00000 -0.00005 -0.00004 -2.84757 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 -0.00001 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 -0.00001 -0.00001 -0.02645 D73 2.83197 0.00000 0.00000 0.00006 0.00005 2.83202 D74 -0.30740 0.00000 0.00000 0.00006 0.00006 -0.30734 D75 -0.32081 0.00000 0.00000 0.00006 0.00006 -0.32075 D76 2.82300 0.00000 0.00000 0.00007 0.00007 2.82307 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02753 0.00000 0.00000 0.00002 0.00002 -0.02751 D79 -0.01120 0.00000 0.00000 -0.00001 -0.00001 -0.01121 D80 3.11186 0.00000 0.00000 0.00001 0.00001 3.11187 D81 -3.13624 0.00000 0.00000 -0.00002 -0.00002 -3.13625 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 -0.00001 -0.00001 0.00752 D84 -3.14058 0.00000 0.00000 0.00001 0.00001 -3.14057 D85 0.00728 0.00000 0.00000 0.00002 0.00002 0.00730 D86 3.13921 0.00000 0.00000 0.00001 0.00001 3.13922 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 -0.00001 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D91 0.00602 0.00000 0.00000 -0.00001 -0.00001 0.00601 D92 -3.13155 0.00000 0.00000 -0.00001 -0.00001 -3.13156 D93 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 -0.00001 -0.00001 -0.00402 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00001 0.00001 3.13842 D100 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00334 D101 -3.10966 0.00000 0.00000 -0.00002 -0.00002 -3.10968 D102 0.02721 0.00000 0.00000 -0.00001 -0.00001 0.02719 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00001 0.00001 3.13864 D105 -0.02214 0.00000 0.00000 0.00003 0.00003 -0.02211 D106 3.10872 0.00000 0.00000 0.00002 0.00002 3.10874 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 0.00000 -0.00001 -0.00001 0.00233 D112 -3.13727 0.00000 0.00000 -0.00001 -0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 -0.00001 -0.00001 -0.00084 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 -0.00001 -0.00001 3.13175 D122 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 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 0.000175 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.207474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992884 7.927769 6.677295 2 9 0 -2.006943 10.812384 2.835681 3 9 0 2.412045 9.469317 -0.000105 4 8 0 1.073003 8.393433 4.471291 5 7 0 1.117254 11.169754 5.084408 6 7 0 2.151852 10.906613 5.914610 7 7 0 2.699538 12.551021 4.462287 8 7 0 -0.511392 7.358164 6.486230 9 7 0 3.789781 4.281845 11.978567 10 6 0 3.071524 11.759459 5.503023 11 6 0 1.463946 12.145434 4.227287 12 6 0 -0.104864 10.396159 5.145341 13 6 0 -0.064457 9.169032 4.193470 14 6 0 -1.365183 8.319467 4.372187 15 6 0 -1.373750 7.104266 3.433561 16 6 0 -1.499391 7.859331 5.800384 17 6 0 -2.209257 7.235706 8.040572 18 6 0 -0.890956 7.007096 7.765337 19 6 0 2.997837 4.744200 11.268407 20 6 0 0.109667 6.428939 8.681389 21 6 0 -0.108430 6.398376 10.064212 22 6 0 0.832785 5.843515 10.916345 23 6 0 2.017494 5.316125 10.389598 24 6 0 2.251284 5.348919 9.010513 25 6 0 1.300595 5.902589 8.167325 26 6 0 0.062502 9.652381 2.751387 27 6 0 1.188008 9.325409 1.997157 28 6 0 1.313277 9.799598 0.701576 29 6 0 0.352974 10.600193 0.105806 30 6 0 -0.775551 10.932545 0.846866 31 6 0 -0.899214 10.457745 2.141311 32 1 0 4.042636 11.816809 5.974047 33 1 0 0.794389 12.524847 3.468889 34 1 0 0.904589 7.946414 5.320422 35 1 0 -2.219773 8.957062 4.135856 36 1 0 -2.757775 7.022113 8.945797 37 1 0 -1.011623 6.825459 10.485829 38 1 0 0.658176 5.825315 11.985894 39 1 0 3.170014 4.940456 8.605407 40 1 0 1.475426 5.924292 7.098173 41 1 0 1.961303 8.705363 2.430161 42 1 0 0.485466 10.953701 -0.909436 43 1 0 -1.558867 11.555826 0.432547 44 1 0 -0.946215 11.045165 4.900759 45 1 0 -0.210227 10.061463 6.177650 46 1 0 -0.494593 6.482329 3.614700 47 1 0 -2.270372 6.502930 3.599956 48 1 0 -1.365011 7.426681 2.389989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904190 0.000000 3 F 8.727961 5.419683 0.000000 4 O 4.649165 4.244126 4.789984 0.000000 5 N 5.471836 3.865888 5.515455 2.843559 0.000000 6 N 5.993622 5.175350 6.092403 3.092435 1.352357 7 N 7.660574 5.274435 5.430699 4.464441 2.190561 8 N 2.553185 5.243550 7.421321 2.764430 4.375593 9 N 9.348839 12.642876 13.126180 8.980269 10.105203 10 C 7.268962 5.813991 5.997006 4.048294 2.083785 11 C 6.607160 3.969970 5.092282 3.780196 1.344174 12 C 4.096399 3.020873 5.802541 2.419220 1.447666 13 C 4.035567 2.883998 4.879478 1.404476 2.488594 14 C 2.848923 2.997889 5.891226 2.441320 3.846283 15 C 3.717736 3.809006 5.631676 2.953886 5.045651 16 C 1.733256 4.215162 7.178932 2.944311 4.279994 17 C 1.718007 6.318580 9.539285 4.985312 5.939809 18 C 2.539601 6.326701 8.790588 4.077965 5.343034 19 C 8.191590 11.531762 12.233121 7.951268 9.114065 20 C 3.986063 7.607031 9.482256 4.744700 6.035630 21 C 4.704288 8.679832 10.820072 6.054487 7.004770 22 C 6.078601 9.902062 11.610744 6.935308 7.903242 23 C 6.760604 10.171854 11.196008 6.737080 7.951129 24 C 6.292509 9.279574 9.909327 5.591239 7.112134 25 C 4.975490 7.966951 8.981302 4.462821 6.105818 26 C 5.265208 2.373882 3.622786 2.358841 2.976224 27 C 6.429381 3.622420 2.346920 2.646345 3.596906 28 C 7.599736 4.074801 1.344891 4.030606 4.596191 29 C 7.843538 3.614754 2.351568 4.944259 5.069024 30 C 6.923810 2.342253 3.608208 4.795904 4.647121 31 C 5.599945 1.354615 4.065352 3.685082 3.637982 32 H 8.069556 6.888803 6.622691 4.774568 3.125379 33 H 6.765385 3.343792 4.897652 4.260401 2.133171 34 H 4.126954 4.781708 5.735822 0.974275 3.238958 35 H 2.848869 2.275515 6.230756 3.357465 4.114791 36 H 2.453892 7.229344 10.618145 6.047858 6.865064 37 H 4.432315 8.683950 11.343117 6.555828 7.251232 38 H 6.777298 10.756398 12.649861 7.952143 8.740955 39 H 7.114981 9.724718 9.753971 5.780261 7.444153 40 H 4.914961 7.361329 7.989369 3.627549 5.630134 41 H 6.571663 4.511203 2.587081 2.247796 3.718961 42 H 8.877706 4.500886 2.596534 5.987687 6.030921 43 H 7.363157 2.555099 4.506534 5.765321 5.380566 44 H 4.130749 2.333211 6.146517 3.360560 2.075368 45 H 3.541959 3.867923 6.737329 2.709366 2.045897 46 H 4.208354 4.652252 5.517016 2.615994 5.170111 47 H 3.467305 4.384621 6.609457 3.938450 5.954734 48 H 4.613247 3.474723 4.914374 3.348185 5.237569 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473378 6.432122 0.000000 9 N 9.129181 11.227750 7.624277 0.000000 10 C 1.320056 1.359440 5.759808 9.917826 0.000000 11 C 2.203395 1.321519 5.650021 11.283966 2.088249 12 C 2.438258 3.602037 3.345544 9.962233 3.475049 13 C 3.300535 4.376047 2.955629 9.967321 4.273127 14 C 4.630543 5.868231 2.474316 10.036586 5.726841 15 C 5.748332 6.878743 3.182281 10.375223 6.761210 16 C 4.757157 6.436883 1.302956 8.885026 6.016035 17 C 6.083959 8.071740 2.305151 7.760255 7.402037 18 C 5.281108 7.384910 1.379649 6.862041 6.588191 19 C 8.206958 10.361405 6.482030 1.159860 9.080690 20 C 5.645808 7.873255 2.463310 5.387452 6.876703 21 C 6.530871 8.781874 3.726329 4.831202 7.723844 22 C 7.238249 9.493696 4.871025 3.508697 8.325526 23 C 7.162202 9.377736 5.079515 2.595296 8.155130 24 C 6.362584 8.529805 4.247523 3.509268 7.353251 25 C 5.553343 7.738604 2.868462 4.832021 6.673651 26 C 3.993051 4.275892 4.420615 11.308232 4.589716 27 C 4.333086 4.331993 5.187465 11.481955 4.665118 28 C 5.394851 4.861584 6.538520 12.796453 5.475982 29 C 6.088683 5.318931 7.208862 13.881485 6.153403 30 C 5.852553 5.269438 6.681946 13.747321 6.096193 31 C 4.873219 4.766524 5.351273 12.525974 5.363051 32 H 2.099299 2.151371 6.393827 9.638148 1.080838 33 H 3.231553 2.148748 6.124053 12.220232 3.147834 34 H 3.266726 5.016038 1.926176 8.129225 4.389562 35 H 5.106448 6.101043 3.316519 10.930714 6.141693 36 H 6.955708 8.969557 3.347929 7.718630 8.262921 37 H 6.896335 9.101530 4.065808 5.634866 8.114481 38 H 8.056746 10.295968 5.827848 3.491318 9.114051 39 H 6.623600 8.677989 4.887635 3.492290 7.492215 40 H 5.165453 7.236014 2.525452 5.645540 6.256293 41 H 4.125917 4.411759 4.937698 10.680960 4.472424 42 H 7.024718 6.025692 8.283568 14.883978 6.961076 43 H 6.651611 5.946699 7.440743 14.657060 6.869623 44 H 3.262684 3.968801 4.036925 10.875088 4.124944 45 H 2.522476 4.196082 2.737471 9.113435 3.756089 46 H 5.645134 6.910131 3.002175 9.651542 6.643121 47 H 6.656283 7.875470 3.486548 10.576380 7.732310 48 H 6.074636 6.861038 4.184800 11.331491 6.938789 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346062 1.553555 0.000000 14 C 4.760567 2.549279 1.563837 0.000000 15 C 5.839170 3.921329 2.560267 1.535515 0.000000 16 C 5.443039 2.968043 2.521215 1.506481 2.487521 17 C 7.220734 4.774861 4.810209 3.917148 4.684005 18 C 6.668274 4.355234 4.256207 3.668879 4.359680 19 C 10.329978 8.891756 8.888842 8.909339 9.277149 20 C 7.372341 5.318693 5.261163 4.931379 5.495115 21 C 8.340908 6.338579 6.491847 6.137521 6.787109 22 C 9.211733 7.410144 7.553883 7.333989 7.902553 23 C 9.215202 7.603511 7.587583 7.528067 7.942571 24 C 8.348160 6.779796 6.569614 6.589162 6.879282 25 C 7.384016 5.594629 5.322080 5.229793 5.568184 26 C 3.218329 2.512416 1.526220 2.538097 3.003510 27 C 3.605851 3.567785 2.533163 3.629252 3.682301 28 C 4.237486 4.702559 3.806454 4.778946 4.684942 29 C 4.539674 5.064401 4.351031 5.133788 5.126114 30 C 4.232457 4.383425 3.849077 4.427610 4.658814 31 C 3.575488 3.107890 2.562997 3.125087 3.625040 32 H 3.131901 4.461699 5.200903 6.636404 7.615732 33 H 1.080476 2.854901 3.538945 4.812996 5.838218 34 H 4.374881 2.655353 1.924542 2.488008 3.075758 35 H 4.872767 2.750072 2.166480 1.092110 2.154490 36 H 8.144672 5.732851 5.869227 4.953821 5.683926 37 H 8.579040 6.487906 6.781094 6.303466 7.067061 38 H 10.039380 8.262446 8.510259 8.263372 8.882952 39 H 8.601762 7.243037 6.914321 7.064409 7.216360 40 H 6.851622 5.129178 4.619186 4.608353 4.789522 41 H 3.912942 3.807892 2.725427 3.871161 3.833132 42 H 5.363169 6.108983 5.433886 6.185437 6.093969 43 H 4.887238 5.066496 4.698361 5.102186 5.371847 44 H 2.733685 1.090367 2.190349 2.807909 4.226836 45 H 3.309034 1.090314 2.180516 2.761915 4.198670 46 H 6.023446 4.220523 2.781792 2.169513 1.092033 47 H 6.795331 4.715387 3.510900 2.171523 1.092347 48 H 5.800457 4.242374 2.824849 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226552 1.365993 0.000000 19 C 7.734880 6.613648 5.702184 0.000000 20 C 3.596564 2.537504 1.474674 4.227592 0.000000 21 C 4.716926 3.034751 2.503541 3.719580 1.400250 22 C 5.972906 4.411608 3.775454 2.453546 2.420877 23 C 6.316428 5.202705 4.266756 1.435435 2.792157 24 C 5.538471 4.939350 3.764796 2.453795 2.421011 25 C 4.155859 3.756638 2.486850 3.720108 1.399863 26 C 3.866642 6.243131 5.748591 10.258949 6.749646 27 C 4.882216 7.240935 6.555041 10.498525 7.364191 28 C 6.137881 8.534792 7.909072 11.834387 8.745710 29 C 6.585727 8.991403 8.551381 12.879892 9.539349 30 C 5.874175 8.214106 7.955356 12.694194 9.079968 31 C 4.527779 6.848287 6.598235 11.451439 7.747369 32 H 6.812184 8.021422 7.119156 8.896272 7.199103 33 H 5.697748 7.609021 7.193429 11.235040 8.049788 34 H 2.452971 4.195279 3.175517 7.072085 3.772365 35 H 2.120051 4.267316 4.329117 9.790042 5.699084 36 H 3.489711 1.079780 2.208784 6.611389 2.940066 37 H 4.822883 2.753527 2.729218 4.584739 2.161139 38 H 6.859508 5.077099 4.648604 2.675371 3.403671 39 H 6.179913 5.875693 4.633378 2.675767 3.403980 40 H 3.778646 4.023035 2.686509 4.593604 2.150939 41 H 4.904138 7.143541 6.283597 9.740626 6.905687 42 H 7.650913 10.059208 9.629222 13.898553 10.611250 43 H 6.517767 8.773169 8.654875 13.585936 9.854561 44 H 3.356317 5.095654 4.951248 9.787985 6.059504 45 H 2.579469 3.930841 3.509031 8.029992 4.423378 46 H 2.771817 4.805829 4.202412 8.590540 5.102873 47 H 2.697429 4.501085 4.416715 9.468490 5.611687 48 H 3.440355 5.716495 5.412498 10.249704 6.538492 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407633 1.399692 0.000000 24 C 2.789246 2.426718 1.399145 0.000000 25 C 2.414402 2.789166 2.407568 1.386120 0.000000 26 C 8.005946 9.042528 8.998187 7.904885 6.702700 27 C 8.679035 9.581319 9.337851 8.132047 7.056864 28 C 10.062233 10.964623 10.698375 9.472426 8.421653 29 C 10.818411 11.820489 11.681113 10.510627 9.378356 30 C 10.293843 11.396462 11.419676 10.343295 9.121400 31 C 8.937347 10.064400 10.147791 9.122044 7.867747 32 H 7.957401 8.391048 8.115245 7.366321 6.878027 33 H 9.046934 10.005312 10.067665 9.182924 8.135468 34 H 5.091776 5.978436 5.818379 4.709283 3.526883 35 H 6.793383 8.061471 8.385710 7.534675 6.162429 36 H 2.942606 4.261957 5.272395 5.281519 4.281322 37 H 1.084397 2.133400 3.385690 3.873408 3.401985 38 H 2.146845 1.083861 2.157587 3.408495 3.873002 39 H 3.873220 3.408604 2.157027 1.083981 2.147637 40 H 3.395695 3.872718 3.390750 2.142442 1.083569 41 H 8.239219 9.026574 8.651169 7.392621 6.419278 42 H 11.896414 12.887347 12.719967 11.529835 10.419489 43 H 11.021435 12.176227 12.282797 11.252753 9.998120 44 H 6.996841 8.149189 8.469523 7.717597 6.493435 45 H 5.341717 6.429167 6.724692 6.024303 4.851559 46 H 6.461608 7.448760 7.319143 6.159485 4.928000 47 H 6.817003 7.974582 8.117484 7.145016 5.828643 48 H 7.844113 8.946254 8.938094 7.824706 6.542623 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405793 1.385308 0.000000 29 C 2.825212 2.428903 1.384947 0.000000 30 C 2.443021 2.785968 2.380731 1.390394 0.000000 31 C 1.394884 2.378962 2.720499 2.394065 1.384310 32 H 5.559833 5.492870 6.270366 7.037756 7.091179 33 H 3.049842 3.543634 3.918451 3.899932 3.446033 34 H 3.196775 3.609160 4.993501 5.876992 5.634939 35 H 2.758442 4.040134 4.998659 5.055711 4.099483 36 H 7.296778 8.316127 9.604950 10.031194 9.209417 37 H 8.304626 9.118425 10.487244 11.129044 10.480147 38 H 10.013859 10.597464 11.981649 12.807385 12.337638 39 H 8.131938 8.174663 9.461991 10.592996 10.567287 40 H 5.898266 6.137635 7.480692 8.486292 8.320356 41 H 2.146036 1.081634 2.145995 3.402900 3.867496 42 H 3.908192 3.404877 2.147693 1.083161 2.162223 43 H 3.410127 3.868861 3.377266 2.162204 1.083386 44 H 2.752663 3.992915 4.928476 4.987731 4.059046 45 H 3.461359 4.469156 5.690082 6.121660 5.430988 46 H 3.332400 3.678409 4.770635 5.476086 5.248263 47 H 4.010163 4.742968 5.666672 5.989874 5.425447 48 H 2.668734 3.205837 3.956603 4.270849 3.875535 31 32 33 34 35 31 C 0.000000 32 H 6.399905 0.000000 33 H 2.983901 4.162720 0.000000 34 H 4.434775 5.025387 4.939875 0.000000 35 H 2.823851 7.125648 4.717956 3.490880 0.000000 36 H 7.845944 8.835496 8.537826 5.235512 5.212389 37 H 9.101490 8.415182 9.218576 5.622263 6.806285 38 H 10.990936 9.137553 10.837050 6.999165 8.928243 39 H 9.422506 7.414159 9.463107 4.995905 8.072163 40 H 7.124717 6.525028 7.563256 2.752314 5.623834 41 H 3.367021 5.154820 4.126634 3.169582 4.522625 42 H 3.386793 7.796201 4.661939 6.930409 6.062991 43 H 2.135603 7.883728 3.961842 6.556507 4.572184 44 H 2.821670 5.161009 2.696185 3.633710 2.562654 45 H 4.113851 4.605381 3.796696 2.539899 3.070325 46 H 4.258935 7.389834 6.180192 2.647781 3.061398 47 H 4.432638 8.586483 6.758212 3.888963 2.512471 48 H 3.076712 7.833348 5.640775 3.742812 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336540 0.000000 38 H 4.726863 2.457379 0.000000 39 H 6.291887 4.957349 4.303486 0.000000 40 H 4.747516 4.298107 4.956562 2.472108 0.000000 41 H 8.219278 8.790115 10.065031 7.332747 5.455343 42 H 11.095116 12.212114 13.878750 11.571437 9.507722 43 H 9.719432 11.124043 13.085636 11.529140 9.238597 44 H 5.985735 7.000229 8.945392 8.242283 6.075880 45 H 4.836351 5.447418 7.241186 6.598844 4.561247 46 H 5.816696 6.899092 8.475696 6.380742 4.040663 47 H 5.393063 7.007405 8.908396 7.556035 5.157843 48 H 6.714319 8.125821 9.936752 8.085739 5.700197 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518485 0.000000 44 H 4.475733 5.984684 4.538836 0.000000 45 H 4.538527 7.176828 6.087541 1.771948 0.000000 46 H 3.518016 6.435953 6.082693 4.762077 4.411324 47 H 4.911843 6.909314 6.005870 4.906870 4.853026 48 H 3.563847 5.172074 4.573729 4.424113 4.756257 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774639 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319106 0.0729728 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4760966303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4336404090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000115 0.000004 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2365 1276. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3659 3554. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000909 0.000002549 -0.000000484 2 9 0.000000606 0.000001241 0.000000392 3 9 -0.000000714 -0.000000870 -0.000001143 4 8 0.000000209 -0.000001489 -0.000000075 5 7 0.000001540 0.000000368 -0.000000346 6 7 0.000002248 -0.000000391 0.000000608 7 7 0.000003069 -0.000000875 0.000000081 8 7 -0.000004041 0.000001335 0.000000690 9 7 -0.000000111 -0.000002638 -0.000002538 10 6 0.000001146 -0.000002677 -0.000001050 11 6 0.000001240 -0.000001279 0.000000300 12 6 0.000000674 -0.000001620 0.000000274 13 6 -0.000001907 0.000002212 -0.000000352 14 6 -0.000000996 0.000002154 0.000001188 15 6 -0.000001699 0.000001210 0.000000099 16 6 0.000001175 0.000001531 -0.000000162 17 6 0.000000568 0.000001414 -0.000000945 18 6 0.000001809 -0.000000787 0.000001694 19 6 0.000000017 -0.000003432 -0.000001030 20 6 0.000000458 0.000000142 0.000000105 21 6 0.000000176 -0.000001977 -0.000000610 22 6 0.000001853 -0.000000843 -0.000000916 23 6 -0.000000300 -0.000001505 -0.000001017 24 6 -0.000001255 -0.000002236 -0.000000344 25 6 0.000000125 -0.000000077 -0.000000233 26 6 -0.000001307 -0.000000601 -0.000000105 27 6 -0.000001194 -0.000000207 -0.000000041 28 6 -0.000001400 0.000000204 0.000001629 29 6 -0.000001002 0.000000524 -0.000000851 30 6 -0.000000459 0.000001262 0.000001335 31 6 0.000000630 0.000002129 0.000002778 32 1 0.000002374 -0.000002418 -0.000001319 33 1 0.000001487 0.000000375 -0.000000029 34 1 0.000000211 0.000000936 -0.000001022 35 1 -0.000000602 0.000002567 0.000001233 36 1 0.000000769 0.000001644 0.000000531 37 1 0.000001369 0.000000345 0.000000511 38 1 0.000001258 -0.000001036 -0.000000344 39 1 -0.000000999 -0.000002383 -0.000001405 40 1 -0.000001232 -0.000001374 -0.000000196 41 1 -0.000000858 -0.000000589 -0.000000518 42 1 -0.000000964 0.000000913 0.000000299 43 1 -0.000000146 0.000001982 0.000001171 44 1 0.000001770 0.000001253 0.000000690 45 1 0.000001495 0.000000125 0.000000597 46 1 -0.000002066 0.000000403 -0.000000231 47 1 -0.000002133 0.000001615 0.000000575 48 1 -0.000001983 0.000000870 0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004041 RMS 0.000001327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003563 RMS 0.000000649 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= 1.64D-11 DEPred=-1.21D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 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 0.00025 0.00187 0.00320 0.00431 Eigenvalues --- 0.00790 0.00820 0.00993 0.01332 0.01517 Eigenvalues --- 0.01693 0.01848 0.01914 0.01983 0.02068 Eigenvalues --- 0.02150 0.02157 0.02176 0.02192 0.02205 Eigenvalues --- 0.02208 0.02222 0.02242 0.02247 0.02259 Eigenvalues --- 0.02272 0.02292 0.02349 0.02359 0.02456 Eigenvalues --- 0.02544 0.03167 0.03480 0.04267 0.04393 Eigenvalues --- 0.04888 0.05082 0.05167 0.05363 0.05443 Eigenvalues --- 0.05609 0.06011 0.06422 0.06638 0.07046 Eigenvalues --- 0.07327 0.08294 0.09110 0.09258 0.10907 Eigenvalues --- 0.13618 0.14124 0.14899 0.15402 0.15680 Eigenvalues --- 0.15952 0.15991 0.15996 0.15998 0.16003 Eigenvalues --- 0.16016 0.16074 0.16110 0.16731 0.17651 Eigenvalues --- 0.19057 0.19428 0.20276 0.21217 0.22035 Eigenvalues --- 0.22176 0.22658 0.22903 0.23048 0.23479 Eigenvalues --- 0.24063 0.24184 0.24489 0.24777 0.24877 Eigenvalues --- 0.25002 0.25246 0.25559 0.26129 0.26471 Eigenvalues --- 0.27926 0.29076 0.29359 0.30154 0.30631 Eigenvalues --- 0.32932 0.33724 0.34058 0.34367 0.34521 Eigenvalues --- 0.34629 0.34722 0.34940 0.35058 0.35409 Eigenvalues --- 0.35500 0.35536 0.35543 0.35571 0.35604 Eigenvalues --- 0.35945 0.36041 0.36228 0.36492 0.36726 Eigenvalues --- 0.37326 0.40203 0.40454 0.41225 0.41914 Eigenvalues --- 0.42682 0.43437 0.44807 0.45266 0.45836 Eigenvalues --- 0.46404 0.46631 0.46881 0.47209 0.47648 Eigenvalues --- 0.47970 0.48228 0.48715 0.49484 0.52077 Eigenvalues --- 0.52529 0.52980 0.54181 0.55495 0.59950 Eigenvalues --- 0.63498 0.65652 1.27755 Eigenvalue 1 is 6.70D-08 Eigenvector: D7 D5 D67 D65 D75 1 0.26265 0.25643 -0.24693 -0.24108 0.23901 D76 D6 D19 D18 D63 1 0.23782 0.21839 -0.20790 -0.20682 -0.20614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-2.06174829D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01268 0.51121 0.09278 0.39113 -0.00780 Iteration 1 RMS(Cart)= 0.00004240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95765 0.00000 0.00001 0.00000 0.00001 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 -0.00001 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 -0.00001 0.00000 -0.00001 1.86964 A24 1.91501 0.00000 0.00000 0.00000 -0.00001 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00001 0.00000 0.00001 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00001 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 -0.00001 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 -0.00001 0.00000 -0.00001 2.14639 A41 2.15191 0.00000 0.00001 0.00000 0.00001 2.15192 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24730 0.00000 -0.00001 0.00000 -0.00001 2.24729 A45 1.99296 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00001 0.00000 0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00001 0.00000 0.00001 3.14150 A85 3.14190 0.00000 -0.00001 -0.00001 -0.00001 3.14188 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 -0.00001 0.00000 -0.00001 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26453 0.00000 -0.00005 -0.00001 -0.00006 1.26446 D6 -0.84891 0.00000 -0.00005 -0.00001 -0.00006 -0.84897 D7 -2.94994 0.00000 -0.00005 -0.00001 -0.00007 -2.95001 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08669 0.00000 -0.00002 0.00001 -0.00001 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08133 0.00000 0.00002 -0.00001 0.00001 -3.08132 D13 0.06779 0.00000 0.00002 -0.00001 0.00002 0.06781 D14 -1.58259 0.00000 0.00000 0.00000 0.00000 -1.58259 D15 2.55897 0.00000 0.00000 0.00000 0.00001 2.55897 D16 0.51527 0.00000 0.00000 0.00000 0.00001 0.51527 D17 1.48602 0.00000 -0.00002 0.00001 -0.00001 1.48601 D18 -0.65560 0.00000 -0.00002 0.00001 -0.00001 -0.65561 D19 -2.69930 0.00000 -0.00002 0.00001 -0.00001 -2.69931 D20 -0.00262 0.00000 0.00001 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 -0.00001 0.00000 0.00000 -0.00085 D23 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00001 0.00001 0.00001 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 -0.00001 -0.00001 -3.13630 D30 0.95272 0.00000 0.00000 0.00001 0.00000 0.95272 D31 3.07485 0.00000 0.00000 0.00001 0.00000 3.07485 D32 -1.09203 0.00000 0.00000 0.00000 0.00001 -1.09202 D33 3.07682 0.00000 -0.00001 0.00000 -0.00001 3.07681 D34 -1.08424 0.00000 -0.00001 0.00000 -0.00001 -1.08424 D35 1.03206 0.00000 0.00000 0.00000 0.00000 1.03206 D36 -1.11122 0.00000 -0.00001 0.00000 0.00000 -1.11122 D37 1.01091 0.00000 -0.00001 0.00000 0.00000 1.01091 D38 3.12721 0.00000 0.00000 0.00000 0.00001 3.12722 D39 -1.04231 0.00000 -0.00001 0.00000 -0.00002 -1.04233 D40 1.08948 0.00000 -0.00002 0.00000 -0.00002 1.08946 D41 -3.13058 0.00000 -0.00002 0.00000 -0.00002 -3.13060 D42 3.12831 0.00000 -0.00001 -0.00001 -0.00002 3.12829 D43 -1.02308 0.00000 -0.00002 0.00000 -0.00002 -1.02310 D44 1.04005 0.00000 -0.00002 0.00000 -0.00003 1.04002 D45 1.02375 0.00000 -0.00002 0.00000 -0.00002 1.02373 D46 -3.12765 0.00000 -0.00002 0.00000 -0.00002 -3.12767 D47 -1.06452 0.00000 -0.00002 0.00000 -0.00002 -1.06454 D48 -0.02876 0.00000 -0.00003 0.00000 -0.00003 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04348 0.00000 -0.00003 0.00000 -0.00003 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13101 0.00000 -0.00003 0.00000 -0.00003 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 -0.00001 1.04244 D54 1.00706 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 -0.00001 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 -0.00001 0.00000 -0.00001 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 -0.00001 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 -0.00001 0.96493 D59 3.05544 0.00000 0.00000 0.00000 -0.00001 3.05543 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 -0.00001 0.98880 D63 2.36963 0.00000 0.00005 0.00001 0.00007 2.36970 D64 -0.78754 0.00000 0.00004 0.00001 0.00005 -0.78749 D65 -1.76461 0.00000 0.00005 0.00002 0.00007 -1.76454 D66 1.36140 0.00000 0.00005 0.00001 0.00006 1.36146 D67 0.30960 0.00000 0.00006 0.00002 0.00007 0.30967 D68 -2.84757 0.00000 0.00005 0.00001 0.00006 -2.84751 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00001 0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02645 0.00000 0.00001 0.00001 0.00001 -0.02644 D73 2.83202 0.00000 -0.00006 -0.00001 -0.00006 2.83196 D74 -0.30734 0.00000 -0.00007 -0.00001 -0.00007 -0.30741 D75 -0.32075 0.00000 -0.00006 -0.00001 -0.00007 -0.32083 D76 2.82307 0.00000 -0.00007 -0.00001 -0.00008 2.82298 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02751 0.00000 -0.00002 0.00000 -0.00002 -0.02753 D79 -0.01121 0.00000 0.00001 0.00000 0.00001 -0.01120 D80 3.11187 0.00000 -0.00001 0.00000 -0.00001 3.11186 D81 -3.13625 0.00000 0.00002 0.00000 0.00002 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00752 0.00000 0.00001 0.00000 0.00001 0.00753 D84 -3.14057 0.00000 -0.00001 0.00000 -0.00001 -3.14057 D85 0.00730 0.00000 -0.00002 0.00000 -0.00001 0.00728 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00001 0.00000 0.00001 3.13796 D90 0.00039 0.00000 0.00001 0.00000 0.00001 0.00039 D91 0.00601 0.00000 0.00001 0.00000 0.00000 0.00602 D92 -3.13156 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00402 0.00000 0.00001 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13842 0.00000 -0.00001 0.00000 -0.00001 3.13841 D100 0.00334 0.00000 0.00001 0.00000 0.00000 0.00335 D101 -3.10968 0.00000 0.00002 0.00000 0.00002 -3.10966 D102 0.02719 0.00000 0.00001 0.00000 0.00002 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13864 0.00000 -0.00001 0.00000 -0.00001 3.13863 D105 -0.02211 0.00000 -0.00003 0.00000 -0.00003 -0.02214 D106 3.10874 0.00000 -0.00002 0.00000 -0.00002 3.10872 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00233 0.00000 0.00001 0.00000 0.00001 0.00233 D112 -3.13727 0.00000 0.00001 0.00000 0.00000 -3.13727 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13175 0.00000 0.00001 0.00000 0.00001 3.13176 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00071 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13977 0.00000 -0.00001 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.507936D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927689 6.677273 2 9 0 -2.006956 10.812359 2.835646 3 9 0 2.412111 9.469355 -0.000047 4 8 0 1.072982 8.393420 4.471288 5 7 0 1.117240 11.169748 5.084402 6 7 0 2.151836 10.906602 5.914606 7 7 0 2.699535 12.550998 4.462271 8 7 0 -0.511396 7.358188 6.486241 9 7 0 3.789831 4.281874 11.978546 10 6 0 3.071515 11.759436 5.503010 11 6 0 1.463939 12.145420 4.227275 12 6 0 -0.104879 10.396154 5.145334 13 6 0 -0.064476 9.169025 4.193467 14 6 0 -1.365207 8.319475 4.372191 15 6 0 -1.373811 7.104281 3.433554 16 6 0 -1.499401 7.859325 5.800385 17 6 0 -2.209274 7.235639 8.040553 18 6 0 -0.890959 7.007085 7.765339 19 6 0 2.997865 4.744217 11.268402 20 6 0 0.109673 6.428944 8.681395 21 6 0 -0.108400 6.398416 10.064222 22 6 0 0.832826 5.843567 10.916354 23 6 0 2.017513 5.316137 10.389601 24 6 0 2.251276 5.348890 9.010512 25 6 0 1.300585 5.902562 8.167326 26 6 0 0.062496 9.652370 2.751387 27 6 0 1.188023 9.325415 1.997181 28 6 0 1.313321 9.799620 0.701610 29 6 0 0.353026 10.600215 0.105824 30 6 0 -0.775517 10.932553 0.846864 31 6 0 -0.899207 10.457740 2.141302 32 1 0 4.042629 11.816779 5.974029 33 1 0 0.794383 12.524837 3.468878 34 1 0 0.904590 7.946449 5.320447 35 1 0 -2.219790 8.957090 4.135882 36 1 0 -2.757795 7.022013 8.945767 37 1 0 -1.011575 6.825530 10.485844 38 1 0 0.658240 5.825403 11.985907 39 1 0 3.169989 4.940397 8.605400 40 1 0 1.475396 5.924232 7.098171 41 1 0 1.961314 8.705374 2.430197 42 1 0 0.485540 10.953736 -0.909410 43 1 0 -1.558827 11.555834 0.432532 44 1 0 -0.946224 11.045165 4.900745 45 1 0 -0.210246 10.061462 6.177644 46 1 0 -0.494659 6.482329 3.614669 47 1 0 -2.270438 6.502957 3.599962 48 1 0 -1.365090 7.426702 2.389984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904235 0.000000 3 F 8.727978 5.419684 0.000000 4 O 4.649168 4.244126 4.789962 0.000000 5 N 5.471885 3.865906 5.515402 2.843566 0.000000 6 N 5.993663 5.175367 6.092335 3.092439 1.352358 7 N 7.660624 5.274451 5.430601 4.464438 2.190561 8 N 2.553182 5.243552 7.421311 2.764416 4.375568 9 N 9.348853 12.642887 13.126110 8.980257 10.105186 10 C 7.269005 5.814004 5.996910 4.048289 2.083783 11 C 6.607212 3.969986 5.092211 3.780197 1.344173 12 C 4.096447 3.020891 5.802512 2.419223 1.447666 13 C 4.035584 2.883999 4.879471 1.404478 2.488596 14 C 2.848915 2.997879 5.891250 2.441323 3.846277 15 C 3.717687 3.808964 5.631731 2.953907 5.045657 16 C 1.733256 4.215175 7.178937 2.944302 4.279993 17 C 1.718008 6.318616 9.539284 4.985310 5.939843 18 C 2.539607 6.326724 8.790578 4.077961 5.343038 19 C 8.191603 11.531780 12.233069 7.951265 9.114058 20 C 3.986072 7.607051 9.482234 4.744695 6.035625 21 C 4.704307 8.679845 10.820035 6.054471 7.004742 22 C 6.078621 9.902075 11.610697 6.935294 7.903212 23 C 6.760616 10.171875 11.195969 6.737080 7.951125 24 C 6.292512 9.279601 9.909302 5.591252 7.112156 25 C 4.975490 7.966978 8.981286 4.462833 6.105840 26 C 5.265227 2.373880 3.622785 2.358833 2.976219 27 C 6.429394 3.622419 2.346920 2.646328 3.596875 28 C 7.599757 4.074800 1.344893 4.030587 4.596148 29 C 7.843572 3.614754 2.351571 4.944244 5.068988 30 C 6.923851 2.342252 3.608210 4.795893 4.647099 31 C 5.599981 1.354614 4.065354 3.685075 3.637974 32 H 8.069597 6.888816 6.622581 4.774559 3.125378 33 H 6.765439 3.343809 4.897597 4.260405 2.133172 34 H 4.126965 4.781712 5.735810 0.974274 3.238919 35 H 2.848868 2.275507 6.230797 3.357465 4.114768 36 H 2.453894 7.229388 10.618145 6.047857 6.865110 37 H 4.432343 8.683958 11.343075 6.555803 7.251183 38 H 6.777323 10.756406 12.649804 7.952121 8.740908 39 H 7.114979 9.724750 9.753951 5.780285 7.444194 40 H 4.914953 7.361364 7.989370 3.627581 5.630185 41 H 6.571666 4.511202 2.587078 2.247776 3.718926 42 H 8.877744 4.500886 2.596537 5.987672 6.030879 43 H 7.363207 2.555099 4.506536 5.765312 5.380547 44 H 4.130815 2.333235 6.146492 3.360563 2.075364 45 H 3.542011 3.867940 6.737301 2.709371 2.045897 46 H 4.208310 4.652213 5.517047 2.616021 5.170129 47 H 3.467228 4.384581 6.609528 3.938467 5.954735 48 H 4.613202 3.474663 4.914462 3.348218 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473345 6.432092 0.000000 9 N 9.129153 11.227713 7.624282 0.000000 10 C 1.320055 1.359440 5.759772 9.917786 0.000000 11 C 2.203396 1.321520 5.649996 11.283941 2.088249 12 C 2.438257 3.602037 3.345523 9.962227 3.475046 13 C 3.300535 4.376043 2.955619 9.967316 4.273121 14 C 4.630536 5.868222 2.474324 10.036597 5.726830 15 C 5.748343 6.878745 3.182315 10.375263 6.761215 16 C 4.757150 6.436879 1.302955 8.885033 6.016025 17 C 6.083988 8.071775 2.305145 7.760269 7.402067 18 C 5.281103 7.384909 1.379649 6.862046 6.588184 19 C 8.206942 10.361382 6.482038 1.159860 9.080664 20 C 5.645793 7.873241 2.463315 5.387456 6.876683 21 C 6.530829 8.781834 3.726327 4.831210 7.723797 22 C 7.238204 9.493651 4.871027 3.508705 8.325474 23 C 7.162187 9.377718 5.079524 2.595296 8.155108 24 C 6.362601 8.529817 4.247538 3.509260 7.353262 25 C 5.553359 7.738617 2.868478 4.832016 6.673660 26 C 3.993042 4.275879 4.420607 11.308215 4.589700 27 C 4.333048 4.331942 5.187453 11.481914 4.665065 28 C 5.394798 4.861506 6.538513 12.796403 5.475908 29 C 6.088640 5.318862 7.208862 13.881448 6.153340 30 C 5.852527 5.269395 6.681948 13.747301 6.096153 31 C 4.873208 4.766505 5.351273 12.525964 5.363033 32 H 2.099298 2.151369 6.393789 9.638098 1.080838 33 H 3.231555 2.148749 6.124035 12.220213 3.147835 34 H 3.266673 5.015990 1.926174 8.129208 4.389505 35 H 5.106424 6.101022 3.316518 10.930717 6.141668 36 H 6.955749 8.969607 3.347923 7.718647 8.262965 37 H 6.896270 9.101470 4.065800 5.634877 8.114412 38 H 8.056681 10.295902 5.827847 3.491332 9.113978 39 H 6.623641 8.678024 4.887652 3.492273 7.492250 40 H 5.165502 7.236056 2.525476 5.645530 6.256336 41 H 4.125871 4.411703 4.937682 10.680908 4.472361 42 H 7.024668 6.025611 8.283569 14.883935 6.961002 43 H 6.651590 5.946662 7.440748 14.657049 6.869589 44 H 3.262681 3.968797 4.036914 10.875091 4.124940 45 H 2.522475 4.196084 2.737447 9.113436 3.756088 46 H 5.645161 6.910141 3.002222 9.651596 6.643138 47 H 6.656288 7.875469 3.486583 10.576424 7.732310 48 H 6.074655 6.861047 4.184831 11.331535 6.938802 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346060 1.553554 0.000000 14 C 4.760558 2.549269 1.563835 0.000000 15 C 5.839169 3.921327 2.560272 1.535516 0.000000 16 C 5.443038 2.968044 2.521212 1.506481 2.487520 17 C 7.220770 4.774895 4.810220 3.917146 4.683983 18 C 6.668277 4.355242 4.256211 3.668888 4.359697 19 C 10.329966 8.891759 8.888845 8.909355 9.277192 20 C 7.372334 5.318694 5.261166 4.931391 5.495147 21 C 8.340878 6.338563 6.491839 6.137529 6.787140 22 C 9.211700 7.410129 7.553876 7.333999 7.902591 23 C 9.215194 7.603516 7.587589 7.528085 7.942614 24 C 8.348177 6.779819 6.569632 6.589184 6.879325 25 C 7.384034 5.594652 5.322098 5.229815 5.568224 26 C 3.218320 2.512412 1.526217 2.538100 3.003513 27 C 3.605811 3.567765 2.533156 3.629266 3.682336 28 C 4.237426 4.702535 3.806447 4.778965 4.684981 29 C 4.539620 5.064384 4.351027 5.133808 5.126139 30 C 4.232421 4.383415 3.849073 4.427622 4.658818 31 C 3.575473 3.107887 2.562995 3.125092 3.625031 32 H 3.131900 4.461696 5.200895 6.636393 7.615738 33 H 1.080477 2.854903 3.538946 4.812990 5.838214 34 H 4.374842 2.655324 1.924543 2.488035 3.075829 35 H 4.872746 2.750045 2.166475 1.092111 2.154495 36 H 8.144722 5.732894 5.869241 4.953817 5.683896 37 H 8.578991 6.487873 6.781076 6.303467 7.067087 38 H 10.039329 8.262418 8.510244 8.263378 8.882990 39 H 8.601799 7.243073 6.914349 7.064435 7.216405 40 H 6.851668 5.129223 4.619220 4.608382 4.789563 41 H 3.912900 3.807869 2.725421 3.871176 3.833182 42 H 5.363107 6.108963 5.433881 6.185459 6.093999 43 H 4.887207 5.066490 4.698358 5.102197 5.371842 44 H 2.733680 1.090367 2.190348 2.807900 4.226825 45 H 3.309035 1.090314 2.180517 2.761904 4.198670 46 H 6.023453 4.220532 2.781799 2.169516 1.092033 47 H 6.795328 4.715380 3.510903 2.171525 1.092348 48 H 5.800461 4.242373 2.824861 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734889 6.613660 5.702190 0.000000 20 C 3.596572 2.537509 1.474676 4.227596 0.000000 21 C 4.716932 3.034774 2.503545 3.719584 1.400250 22 C 5.972914 4.411629 3.775460 2.453549 2.420880 23 C 6.316438 5.202715 4.266762 1.435435 2.792160 24 C 5.538482 4.939347 3.764798 2.453791 2.421012 25 C 4.155869 3.756631 2.486850 3.720107 1.399862 26 C 3.866642 6.243141 5.748594 10.258942 6.749644 27 C 4.882215 7.240935 6.555034 10.498497 7.364176 28 C 6.137887 8.534798 7.909069 11.834352 8.745696 29 C 6.585741 8.991422 8.551389 12.879869 9.539347 30 C 5.874190 8.214134 7.955371 12.694186 9.079974 31 C 4.527790 6.848312 6.598249 11.451439 7.747377 32 H 6.812172 8.021450 7.119146 8.896238 7.199079 33 H 5.697752 7.609060 7.193438 11.235033 8.049787 34 H 2.452979 4.195281 3.175516 7.072076 3.772359 35 H 2.120052 4.267313 4.329119 9.790049 5.699088 36 H 3.489710 1.079779 2.208780 6.611400 2.940067 37 H 4.822887 2.753566 2.729223 4.584743 2.161138 38 H 6.859515 5.077128 4.648611 2.675374 3.403673 39 H 6.179924 5.875684 4.633379 2.675760 3.403980 40 H 3.778657 4.023017 2.686507 4.593601 2.150937 41 H 4.904132 7.143530 6.283581 9.740588 6.905663 42 H 7.650930 10.059230 9.629231 13.898526 10.611247 43 H 6.517787 8.773206 8.654896 13.585935 9.854574 44 H 3.356328 5.095702 4.951267 9.787995 6.059516 45 H 2.579467 3.930880 3.509041 8.029999 4.423381 46 H 2.771819 4.805812 4.202438 8.590599 5.102919 47 H 2.697424 4.501045 4.416727 9.468535 5.611717 48 H 3.440354 5.716474 5.412515 10.249751 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005934 9.042515 8.998184 7.904894 6.702710 27 C 8.679008 9.581287 9.337830 8.132039 7.056860 28 C 10.062206 10.964590 10.698349 9.472413 8.421647 29 C 10.818397 11.820468 11.681098 10.510625 9.378359 30 C 10.293840 11.396454 11.419675 10.343303 9.121413 31 C 8.937346 10.064396 10.147796 9.122058 7.867763 32 H 7.957347 8.390987 8.115215 7.366326 6.878031 33 H 9.046912 10.005286 10.067662 9.182944 8.135489 34 H 5.091754 5.978415 5.818373 4.709295 3.526898 35 H 6.793379 8.061469 8.385718 7.534690 6.162444 36 H 2.942637 4.261984 5.272403 5.281508 4.281306 37 H 1.084397 2.133403 3.385691 3.873406 3.401982 38 H 2.146847 1.083861 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395691 3.872715 3.390749 2.142441 1.083569 41 H 8.239181 9.026532 8.651138 7.392604 6.419265 42 H 11.896399 12.887325 12.719950 11.529830 10.419491 43 H 11.021440 12.176227 12.282802 11.252767 9.998137 44 H 6.996837 8.149184 8.469536 7.717626 6.493463 45 H 5.341701 6.429153 6.724701 6.024331 4.851586 46 H 6.461654 7.448814 7.319202 6.159542 4.928054 47 H 6.817037 7.974624 8.117528 7.145056 5.828679 48 H 7.844143 8.946291 8.938140 7.824755 6.542668 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559815 5.492812 6.270284 7.037686 7.091136 33 H 3.049839 3.543607 3.918403 3.899884 3.446000 34 H 3.196773 3.609151 4.993492 5.876988 5.634937 35 H 2.758455 4.040160 4.998696 5.055750 4.099515 36 H 7.296791 8.316128 9.604958 10.031217 9.209451 37 H 8.304606 9.118391 10.487212 11.129025 10.480139 38 H 10.013838 10.597424 11.981607 12.807356 12.337622 39 H 8.131954 8.174664 9.461986 10.592998 10.567300 40 H 5.898291 6.137648 7.480702 8.486309 8.320380 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410125 3.868860 3.377266 2.162204 1.083386 44 H 2.752660 3.992898 4.928455 4.987715 4.059037 45 H 3.461356 4.469138 5.690059 6.121644 5.430981 46 H 3.332393 3.678427 4.770653 5.476089 5.248249 47 H 4.010171 4.743009 5.666725 5.989916 5.425464 48 H 2.668748 3.205900 3.956670 4.270889 3.875540 31 32 33 34 35 31 C 0.000000 32 H 6.399885 0.000000 33 H 2.983889 4.162720 0.000000 34 H 4.434775 5.025327 4.939847 0.000000 35 H 2.823870 7.125622 4.717939 3.490894 0.000000 36 H 7.845974 8.835540 8.537878 5.235513 5.212386 37 H 9.101482 8.415107 9.218536 5.622231 6.806273 38 H 10.990925 9.137469 10.837008 6.999135 8.928237 39 H 9.422526 7.414192 9.463145 4.995929 8.072183 40 H 7.124744 6.525066 7.563302 2.752360 5.623859 41 H 3.367021 5.154751 4.126607 3.169570 4.522649 42 H 3.386795 7.796118 4.661883 6.930404 6.063034 43 H 2.135604 7.883691 3.961812 6.556507 4.572214 44 H 2.821668 5.161006 2.696180 3.633690 2.562625 45 H 4.113850 4.605382 3.796698 2.539868 3.070293 46 H 4.258916 7.389853 6.180194 2.647872 3.061403 47 H 4.432638 8.586485 6.758207 3.889029 2.512478 48 H 3.076700 7.833363 5.640773 3.742886 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726904 2.457382 0.000000 39 H 6.291867 4.957346 4.303481 0.000000 40 H 4.747487 4.298104 4.956559 2.472108 0.000000 41 H 8.219267 8.790070 10.064980 7.332740 5.455350 42 H 11.095143 12.212095 13.878719 11.571436 9.507738 43 H 9.719476 11.124044 13.085629 11.529158 9.238625 44 H 5.985795 7.000209 8.945376 8.242322 6.075927 45 H 4.836399 5.447382 7.241159 6.598886 4.561297 46 H 5.816670 6.899134 8.475751 6.380799 4.040715 47 H 5.393011 7.007436 8.908441 7.556074 5.157874 48 H 6.714290 8.125844 9.936788 8.085793 5.700246 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475714 5.984665 4.538831 0.000000 45 H 4.538503 7.176811 6.087539 1.771950 0.000000 46 H 3.518055 6.435959 6.082672 4.762078 4.411341 47 H 4.911896 6.909363 6.005878 4.906856 4.853019 48 H 3.563929 5.172119 4.573717 4.424099 4.756258 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729731 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763477072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338914621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000130 -0.000007 -0.000013 Rot= 1.000000 0.000000 0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3648 3507. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2210 1157. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000255 0.000002210 0.000001128 2 9 0.000000434 0.000001887 0.000001063 3 9 -0.000001610 -0.000000530 -0.000000740 4 8 -0.000000411 -0.000000300 -0.000000048 5 7 0.000001161 -0.000000668 -0.000000038 6 7 0.000001872 -0.000000765 -0.000000518 7 7 0.000001923 -0.000001539 -0.000000043 8 7 -0.000001055 0.000000484 0.000000014 9 7 -0.000000594 -0.000003027 -0.000002251 10 6 0.000002694 -0.000001708 -0.000000704 11 6 0.000001803 -0.000000604 0.000000317 12 6 0.000001004 0.000000403 0.000000336 13 6 -0.000000426 0.000000763 0.000000642 14 6 -0.000000375 0.000001234 0.000000889 15 6 -0.000001880 0.000001515 0.000000407 16 6 -0.000000106 0.000001137 0.000001053 17 6 0.000000117 0.000001349 0.000000692 18 6 0.000000357 0.000000353 -0.000000208 19 6 0.000000623 -0.000002630 -0.000001223 20 6 -0.000000168 -0.000000012 -0.000000070 21 6 0.000000541 -0.000001008 0.000000329 22 6 -0.000000146 -0.000000518 -0.000000798 23 6 0.000000005 -0.000001844 -0.000001195 24 6 -0.000000995 -0.000001633 -0.000001584 25 6 0.000000469 -0.000001045 -0.000000844 26 6 -0.000000068 0.000000187 0.000000212 27 6 -0.000000792 -0.000000273 -0.000000167 28 6 -0.000001016 0.000000005 0.000000057 29 6 -0.000000874 0.000000848 -0.000000068 30 6 -0.000000230 0.000001322 0.000000937 31 6 -0.000000336 0.000001470 0.000000702 32 1 0.000002403 -0.000002361 -0.000001049 33 1 0.000001903 -0.000000012 0.000000342 34 1 -0.000000538 -0.000000306 -0.000000785 35 1 -0.000000442 0.000001531 0.000001204 36 1 0.000000408 0.000001505 0.000000933 37 1 0.000001091 0.000000119 0.000000518 38 1 0.000000828 -0.000001111 -0.000000333 39 1 -0.000000849 -0.000002335 -0.000001709 40 1 -0.000000939 -0.000001118 -0.000000592 41 1 -0.000001105 -0.000000545 -0.000000557 42 1 -0.000001021 0.000000780 0.000000317 43 1 -0.000000174 0.000001930 0.000001198 44 1 0.000001261 0.000000647 0.000000906 45 1 0.000001297 0.000000335 0.000000410 46 1 -0.000002006 0.000000799 0.000000034 47 1 -0.000001923 0.000001808 0.000000621 48 1 -0.000001857 0.000001270 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003027 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 0.000000850 RMS 0.000000189 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -8.82D-11 DEPred=-3.51D-10 R= 2.51D-01 Trust test= 2.51D-01 RLast= 2.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 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 0.00118 0.00267 0.00421 0.00482 Eigenvalues --- 0.00613 0.00849 0.01202 0.01313 0.01708 Eigenvalues --- 0.01763 0.01844 0.01939 0.01988 0.02089 Eigenvalues --- 0.02125 0.02149 0.02174 0.02190 0.02201 Eigenvalues --- 0.02214 0.02224 0.02242 0.02247 0.02260 Eigenvalues --- 0.02265 0.02285 0.02337 0.02420 0.02527 Eigenvalues --- 0.02595 0.03257 0.03518 0.04048 0.04272 Eigenvalues --- 0.04799 0.04879 0.05200 0.05390 0.05553 Eigenvalues --- 0.05608 0.05955 0.06368 0.06650 0.07301 Eigenvalues --- 0.07994 0.08417 0.09044 0.09332 0.10775 Eigenvalues --- 0.12966 0.14571 0.15491 0.15560 0.15859 Eigenvalues --- 0.15890 0.15974 0.15987 0.16003 0.16011 Eigenvalues --- 0.16031 0.16119 0.16151 0.16371 0.17988 Eigenvalues --- 0.18853 0.19207 0.19718 0.20951 0.21497 Eigenvalues --- 0.22033 0.22288 0.22966 0.23113 0.23345 Eigenvalues --- 0.23951 0.23994 0.24634 0.24829 0.24961 Eigenvalues --- 0.25071 0.25264 0.26043 0.26554 0.26780 Eigenvalues --- 0.27839 0.28613 0.29407 0.30139 0.30677 Eigenvalues --- 0.32900 0.33955 0.34281 0.34498 0.34587 Eigenvalues --- 0.34704 0.34837 0.34895 0.35362 0.35498 Eigenvalues --- 0.35510 0.35528 0.35565 0.35590 0.35729 Eigenvalues --- 0.35926 0.36021 0.36206 0.36871 0.38449 Eigenvalues --- 0.39371 0.39971 0.40762 0.41102 0.42680 Eigenvalues --- 0.42786 0.43575 0.45178 0.45558 0.45925 Eigenvalues --- 0.46690 0.46848 0.47123 0.47375 0.47839 Eigenvalues --- 0.48050 0.48638 0.49956 0.52217 0.52569 Eigenvalues --- 0.53048 0.53437 0.54796 0.56001 0.59672 Eigenvalues --- 0.62645 0.66963 1.29188 Eigenvalue 1 is 1.89D-07 Eigenvector: D13 D64 D30 D66 D68 1 0.24858 -0.24114 0.22666 -0.21612 -0.20904 D36 D33 D74 D9 D31 1 0.20716 0.20409 0.18975 -0.18772 0.18175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-1.64511046D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.27141 0.04425 0.50413 0.03112 0.14910 Iteration 1 RMS(Cart)= 0.00014592 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 3.27538 0.00000 0.00000 -0.00001 -0.00001 3.27537 R2 3.24656 0.00000 0.00000 0.00001 0.00001 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 -0.00001 -0.00001 2.65406 R6 1.84111 0.00000 0.00000 0.00001 0.00001 1.84112 R7 2.55559 0.00000 0.00000 -0.00001 -0.00001 2.55558 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 -0.00001 -0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00001 0.00001 2.46223 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00002 0.00002 2.84685 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00001 0.00001 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00001 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04764 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 -0.00001 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 -0.00004 -0.00004 1.86058 A3 1.91280 0.00000 0.00000 0.00001 0.00000 1.91280 A4 2.11299 0.00000 0.00000 -0.00001 -0.00001 2.11299 A5 2.25552 0.00000 0.00000 0.00001 0.00001 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00001 0.00001 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00001 0.00001 2.15147 A12 1.92894 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 2.20986 A15 1.95449 0.00000 0.00000 -0.00002 -0.00002 1.95447 A16 1.90063 0.00000 0.00000 0.00002 0.00002 1.90065 A17 1.86029 0.00000 0.00000 0.00000 -0.00001 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93135 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91789 A20 1.89709 0.00000 0.00000 -0.00001 -0.00001 1.89708 A21 1.91353 0.00000 0.00000 0.00001 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 -0.00001 -0.00001 1.86963 A24 1.91500 0.00000 0.00000 0.00002 0.00002 1.91502 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90808 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 -0.00002 -0.00002 1.94411 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88489 0.00000 0.00000 0.00000 0.00001 1.88490 A30 1.91483 0.00000 0.00000 0.00001 0.00001 1.91484 A31 1.90222 0.00000 0.00000 -0.00001 -0.00001 1.90221 A32 1.88995 0.00000 0.00000 0.00001 0.00001 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 -0.00001 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 -0.00001 -0.00001 1.98476 A40 2.14639 0.00000 0.00000 0.00001 0.00002 2.14641 A41 2.15192 0.00000 0.00000 0.00000 -0.00001 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00001 0.00001 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 -0.00001 -0.00001 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 -0.00001 -0.00001 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 -0.00001 -0.00001 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05170 0.00000 0.00000 0.00001 0.00001 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14188 0.00000 0.00001 0.00002 0.00002 3.14190 D1 0.00026 0.00000 0.00000 0.00001 0.00001 0.00026 D2 3.12761 0.00000 0.00000 0.00004 0.00004 3.12765 D3 0.00807 0.00000 0.00000 0.00001 0.00001 0.00808 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26446 0.00000 0.00001 0.00005 0.00007 1.26453 D6 -0.84897 0.00000 0.00001 0.00002 0.00003 -0.84893 D7 -2.95001 0.00000 0.00001 0.00003 0.00004 -2.94996 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00009 0.00008 3.08676 D10 -0.00608 0.00000 0.00000 0.00002 0.00002 -0.00607 D11 -3.14014 0.00000 0.00000 -0.00002 -0.00002 -3.14016 D12 -3.08132 0.00000 0.00000 -0.00008 -0.00007 -3.08139 D13 0.06781 0.00000 0.00000 -0.00012 -0.00011 0.06769 D14 -1.58259 0.00000 0.00000 -0.00007 -0.00008 -1.58267 D15 2.55897 0.00000 -0.00001 -0.00008 -0.00008 2.55889 D16 0.51527 0.00000 -0.00001 -0.00007 -0.00008 0.51519 D17 1.48601 0.00000 -0.00001 0.00003 0.00002 1.48603 D18 -0.65561 0.00000 -0.00001 0.00003 0.00002 -0.65559 D19 -2.69931 0.00000 -0.00001 0.00003 0.00002 -2.69929 D20 -0.00262 0.00000 0.00000 -0.00002 -0.00002 -0.00264 D21 3.13199 0.00000 0.00000 0.00002 0.00002 3.13201 D22 -0.00085 0.00000 0.00000 0.00003 0.00003 -0.00083 D23 -3.13534 0.00000 0.00000 -0.00001 -0.00001 -3.13535 D24 0.00412 0.00000 0.00000 -0.00003 -0.00003 0.00409 D25 3.13782 0.00000 0.00000 0.00002 0.00002 3.13784 D26 -0.00853 0.00000 0.00000 -0.00002 -0.00002 -0.00854 D27 -3.13583 0.00000 0.00000 -0.00005 -0.00005 -3.13588 D28 0.01515 0.00000 0.00000 0.00002 0.00002 0.01518 D29 -3.13630 0.00000 0.00000 0.00003 0.00003 -3.13627 D30 0.95272 0.00000 0.00000 -0.00010 -0.00010 0.95262 D31 3.07485 0.00000 0.00000 -0.00008 -0.00008 3.07477 D32 -1.09202 0.00000 0.00000 -0.00008 -0.00008 -1.09210 D33 3.07681 0.00000 0.00000 -0.00009 -0.00009 3.07672 D34 -1.08424 0.00000 0.00000 -0.00007 -0.00007 -1.08432 D35 1.03206 0.00000 0.00000 -0.00007 -0.00007 1.03200 D36 -1.11122 0.00000 0.00000 -0.00009 -0.00009 -1.11132 D37 1.01091 0.00000 0.00000 -0.00007 -0.00007 1.01084 D38 3.12722 0.00000 0.00000 -0.00007 -0.00007 3.12715 D39 -1.04233 0.00000 0.00000 -0.00001 -0.00001 -1.04235 D40 1.08946 0.00000 0.00000 -0.00001 -0.00001 1.08945 D41 -3.13060 0.00000 0.00000 0.00000 0.00001 -3.13060 D42 3.12829 0.00000 0.00000 -0.00004 -0.00003 3.12826 D43 -1.02310 0.00000 0.00000 -0.00003 -0.00003 -1.02313 D44 1.04002 0.00000 0.00000 -0.00002 -0.00001 1.04001 D45 1.02373 0.00000 0.00000 -0.00003 -0.00003 1.02370 D46 -3.12767 0.00000 0.00000 -0.00003 -0.00003 -3.12770 D47 -1.06454 0.00000 0.00000 -0.00001 -0.00001 -1.06455 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00002 0.00002 -3.13848 D50 2.04345 0.00000 0.00000 -0.00001 -0.00001 2.04344 D51 -1.06625 0.00000 0.00000 0.00001 0.00001 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00002 0.00002 1.04246 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08502 0.00000 0.00000 -0.00001 -0.00001 3.08501 D61 -1.10170 0.00000 0.00000 -0.00001 -0.00001 -1.10171 D62 0.98880 0.00000 0.00000 -0.00001 0.00000 0.98880 D63 2.36970 0.00000 -0.00001 0.00006 0.00005 2.36975 D64 -0.78749 0.00000 -0.00001 0.00010 0.00009 -0.78740 D65 -1.76454 0.00000 -0.00002 0.00005 0.00003 -1.76451 D66 1.36146 0.00000 -0.00001 0.00008 0.00007 1.36153 D67 0.30967 0.00000 -0.00002 0.00005 0.00003 0.30970 D68 -2.84751 0.00000 -0.00001 0.00008 0.00007 -2.84744 D69 -0.01466 0.00000 0.00000 -0.00002 -0.00002 -0.01468 D70 3.13764 0.00000 0.00000 -0.00003 -0.00003 3.13761 D71 3.10445 0.00000 0.00000 -0.00001 -0.00001 3.10444 D72 -0.02644 0.00000 0.00000 -0.00002 -0.00002 -0.02646 D73 2.83196 0.00000 0.00001 -0.00005 -0.00004 2.83192 D74 -0.30741 0.00000 0.00001 -0.00005 -0.00005 -0.30746 D75 -0.32083 0.00000 0.00001 -0.00004 -0.00003 -0.32085 D76 2.82298 0.00000 0.00001 -0.00005 -0.00003 2.82295 D77 3.13259 0.00000 0.00000 0.00001 0.00002 3.13261 D78 -0.02753 0.00000 0.00000 -0.00001 -0.00001 -0.02754 D79 -0.01120 0.00000 0.00000 0.00002 0.00002 -0.01118 D80 3.11186 0.00000 0.00000 0.00000 -0.00001 3.11185 D81 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13623 D82 -0.00116 0.00000 0.00000 -0.00002 -0.00003 -0.00118 D83 0.00753 0.00000 0.00000 0.00000 0.00001 0.00753 D84 -3.14057 0.00000 0.00000 -0.00003 -0.00003 -3.14061 D85 0.00728 0.00000 0.00000 -0.00003 -0.00003 0.00725 D86 3.13921 0.00000 0.00000 -0.00002 -0.00002 3.13919 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00001 0.00001 0.01591 D89 3.13796 0.00000 0.00000 0.00001 0.00002 3.13798 D90 0.00039 0.00000 0.00000 0.00001 0.00001 0.00041 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D94 0.00318 0.00000 0.00000 0.00001 0.00001 0.00319 D95 -0.00401 0.00000 0.00000 0.00001 0.00002 -0.00400 D96 3.14075 0.00000 0.00000 0.00001 0.00001 3.14076 D97 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 D98 -3.13507 0.00000 0.00000 0.00001 0.00001 -3.13505 D99 3.13841 0.00000 0.00000 -0.00002 -0.00002 3.13839 D100 0.00335 0.00000 0.00000 0.00002 0.00002 0.00337 D101 -3.10966 0.00000 0.00000 0.00002 0.00002 -3.10963 D102 0.02721 0.00000 0.00000 0.00002 0.00002 0.02723 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 -0.00002 -0.00002 -0.02216 D106 3.10872 0.00000 0.00000 -0.00003 -0.00003 3.10869 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 3.13917 0.00000 0.00000 -0.00001 -0.00001 3.13916 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00001 0.00001 -3.13726 D113 -3.14042 0.00000 0.00000 0.00001 0.00001 -3.14041 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 -0.00001 -0.00001 3.14021 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14036 0.00000 0.00000 0.00001 0.00001 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000694 0.000006 NO RMS Displacement 0.000146 0.000004 NO Predicted change in Energy=-4.292500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993000 7.927529 6.677225 2 9 0 -2.006974 10.812398 2.835658 3 9 0 2.412093 9.469369 -0.000028 4 8 0 1.072899 8.393373 4.471243 5 7 0 1.117282 11.169600 5.084451 6 7 0 2.151767 10.906409 5.914769 7 7 0 2.699718 12.550755 4.462479 8 7 0 -0.511466 7.358152 6.486196 9 7 0 3.789999 4.282199 11.978528 10 6 0 3.071535 11.759197 5.503276 11 6 0 1.464121 12.145251 4.227355 12 6 0 -0.104913 10.396125 5.145322 13 6 0 -0.064544 9.168996 4.193449 14 6 0 -1.365290 8.319458 4.372150 15 6 0 -1.373893 7.104309 3.433455 16 6 0 -1.499492 7.859248 5.800334 17 6 0 -2.209327 7.235514 8.040506 18 6 0 -0.890996 7.007037 7.765295 19 6 0 2.998005 4.744493 11.268381 20 6 0 0.109679 6.428980 8.681363 21 6 0 -0.108365 6.398493 10.064198 22 6 0 0.832912 5.843740 10.916336 23 6 0 2.017607 5.316330 10.389578 24 6 0 2.251334 5.349020 9.010480 25 6 0 1.300606 5.902627 8.167294 26 6 0 0.062445 9.652361 2.751378 27 6 0 1.187971 9.325396 1.997177 28 6 0 1.313302 9.799638 0.701621 29 6 0 0.353035 10.600282 0.105853 30 6 0 -0.775508 10.932630 0.846891 31 6 0 -0.899230 10.457773 2.141308 32 1 0 4.042603 11.816480 5.974396 33 1 0 0.794675 12.524681 3.468865 34 1 0 0.904458 7.946367 5.320379 35 1 0 -2.219867 8.957085 4.135858 36 1 0 -2.757840 7.021858 8.945717 37 1 0 -1.011545 6.825588 10.485828 38 1 0 0.658356 5.825627 11.985896 39 1 0 3.170049 4.940534 8.605365 40 1 0 1.475387 5.924233 7.098135 41 1 0 1.961239 8.705322 2.430190 42 1 0 0.485578 10.953840 -0.909366 43 1 0 -1.558792 11.555953 0.432575 44 1 0 -0.946195 11.045200 4.900694 45 1 0 -0.210359 10.061450 6.177628 46 1 0 -0.494740 6.482348 3.614546 47 1 0 -2.270521 6.502979 3.599828 48 1 0 -1.365164 7.426783 2.389902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904321 0.000000 3 F 8.728002 5.419685 0.000000 4 O 4.649183 4.244106 4.789934 0.000000 5 N 5.471963 3.865959 5.515364 2.843489 0.000000 6 N 5.993638 5.175412 6.092428 3.092422 1.352353 7 N 7.660703 5.274598 5.430620 4.464353 2.190558 8 N 2.553174 5.243548 7.421290 2.764405 4.375483 9 N 9.348867 12.642803 13.125972 8.980184 10.104850 10 C 7.269004 5.814109 5.997044 4.048260 2.083781 11 C 6.607342 3.970115 5.092127 3.780095 1.344174 12 C 4.096553 3.020872 5.802484 2.419223 1.447663 13 C 4.035622 2.883990 4.879468 1.404471 2.488576 14 C 2.848933 2.997886 5.891253 2.441321 3.846277 15 C 3.717693 3.808947 5.631697 2.953892 5.045625 16 C 1.733253 4.215203 7.178941 2.944312 4.280003 17 C 1.718011 6.318662 9.539277 4.985307 5.939834 18 C 2.539610 6.326729 8.790547 4.077940 5.342943 19 C 8.191616 11.531700 12.232939 7.951192 9.113732 20 C 3.986080 7.607026 9.482174 4.744654 6.035439 21 C 4.704323 8.679808 10.819965 6.054427 7.004538 22 C 6.078638 9.902014 11.610599 6.935233 7.902945 23 C 6.760629 10.171810 11.195859 6.737014 7.950832 24 C 6.292521 9.279554 9.909207 5.591196 7.111887 25 C 4.975499 7.966950 8.981214 4.462786 6.105615 26 C 5.265270 2.373875 3.622785 2.358814 2.976227 27 C 6.429417 3.622415 2.346920 2.646301 3.596852 28 C 7.599794 4.074803 1.344891 4.030561 4.596130 29 C 7.843627 3.614757 2.351573 4.944217 5.068987 30 C 6.923923 2.342255 3.608213 4.795869 4.647120 31 C 5.600049 1.354613 4.065356 3.685055 3.638008 32 H 8.069549 6.888921 6.622782 4.774544 3.125373 33 H 6.765638 3.343965 4.897366 4.260267 2.133175 34 H 4.126932 4.781674 5.735784 0.974278 3.238855 35 H 2.848907 2.275528 6.230814 3.357464 4.114805 36 H 2.453894 7.229441 10.618139 6.047854 6.865109 37 H 4.432369 8.683930 11.343018 6.555768 7.251016 38 H 6.777343 10.756335 12.649697 7.952055 8.740630 39 H 7.114987 9.724704 9.753852 5.780234 7.443921 40 H 4.914961 7.361366 7.989326 3.627563 5.630012 41 H 6.571663 4.511195 2.587082 2.247745 3.718875 42 H 8.877805 4.500891 2.596538 5.987644 6.030874 43 H 7.363293 2.555103 4.506540 5.765288 5.380575 44 H 4.131022 2.333200 6.146415 3.360559 2.075375 45 H 3.542076 3.867882 6.737302 2.709425 2.045890 46 H 4.208308 4.652187 5.516984 2.615996 5.170064 47 H 3.467231 4.384576 6.609487 3.938453 5.954718 48 H 4.613214 3.474623 4.914427 3.348198 5.237538 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 4.473195 6.431972 0.000000 9 N 9.128697 11.227142 7.624289 0.000000 10 C 1.320055 1.359438 5.759620 9.917185 0.000000 11 C 2.203396 1.321521 5.649922 11.283526 2.088251 12 C 2.438246 3.602035 3.345522 9.962084 3.475041 13 C 3.300543 4.376050 2.955603 9.967233 4.273146 14 C 4.630516 5.868247 2.474331 10.036605 5.726837 15 C 5.748318 6.878734 3.182365 10.375372 6.761211 16 C 4.757098 6.436883 1.302959 8.885047 6.015989 17 C 6.083861 8.071728 2.305136 7.760283 7.401941 18 C 5.280905 7.384757 1.379644 6.862054 6.587974 19 C 8.206491 10.360841 6.482044 1.159861 9.080083 20 C 5.645488 7.872955 2.463318 5.387459 6.876339 21 C 6.530487 8.781511 3.726330 4.831211 7.723400 22 C 7.237795 9.493224 4.871030 3.508707 8.324979 23 C 7.161766 9.377243 5.079531 2.595296 8.154584 24 C 6.362226 8.529383 4.247550 3.509259 7.352794 25 C 5.553033 7.738268 2.868492 4.832014 6.673274 26 C 3.993113 4.275952 4.420593 11.308120 4.589807 27 C 4.333132 4.331978 5.187430 11.481800 4.665183 28 C 5.394894 4.861568 6.538497 12.796279 5.476052 29 C 6.088732 5.318971 7.208852 13.881329 6.153495 30 C 5.852608 5.269535 6.681944 13.747197 6.096300 31 C 4.873281 4.766637 5.351267 12.525871 5.363162 32 H 2.099296 2.151371 6.393604 9.637364 1.080837 33 H 3.231555 2.148752 6.123995 12.219853 3.147838 34 H 3.266639 5.015909 1.926128 8.129171 4.389458 35 H 5.106425 6.101104 3.316522 10.930714 6.141710 36 H 6.955618 8.969564 3.347915 7.718670 8.262832 37 H 6.895957 9.101195 4.065804 5.634873 8.114053 38 H 8.056253 10.295452 5.827848 3.491334 9.113454 39 H 6.623283 8.677569 4.887668 3.492272 7.491784 40 H 5.165261 7.235777 2.525505 5.645523 6.256042 41 H 4.125940 4.411678 4.937644 10.680783 4.472445 42 H 7.024760 6.025717 8.283562 14.883809 6.961160 43 H 6.651663 5.946820 7.440750 14.656947 6.869734 44 H 3.262665 3.968805 4.036971 10.874991 4.124930 45 H 2.522438 4.196061 2.737462 9.113344 3.756052 46 H 5.645116 6.910073 3.002280 9.651727 6.643098 47 H 6.656259 7.875471 3.486648 10.576595 7.732303 48 H 6.074643 6.861044 4.184870 11.331631 6.938819 11 12 13 14 15 11 C 0.000000 12 C 2.522690 0.000000 13 C 3.346050 1.553556 0.000000 14 C 4.760590 2.549293 1.563838 0.000000 15 C 5.839152 3.921333 2.560258 1.535516 0.000000 16 C 5.443076 2.968104 2.521229 1.506490 2.487534 17 C 7.220793 4.774946 4.810228 3.917163 4.684024 18 C 6.668195 4.355239 4.256193 3.668901 4.359758 19 C 10.329572 8.891620 8.888763 8.909361 9.277300 20 C 7.372140 5.318635 5.261123 4.931405 5.495233 21 C 8.340664 6.338487 6.491788 6.137538 6.787230 22 C 9.211402 7.410016 7.553805 7.334006 7.902691 23 C 9.214852 7.603396 7.587516 7.528094 7.942719 24 C 8.347859 6.779721 6.569574 6.589201 6.879427 25 C 7.383780 5.594580 5.322053 5.229836 5.568323 26 C 3.218339 2.512402 1.526217 2.538101 3.003475 27 C 3.605764 3.567748 2.533153 3.629263 3.682291 28 C 4.237386 4.702510 3.806446 4.778972 4.684947 29 C 4.539628 5.064350 4.351022 5.133818 5.126114 30 C 4.232484 4.383383 3.849068 4.427637 4.658800 31 C 3.575555 3.107867 2.562992 3.125101 3.625006 32 H 3.131903 4.461688 5.200923 6.636389 7.615731 33 H 1.080477 2.854910 3.538912 4.813031 5.838182 34 H 4.374762 2.655332 1.924515 2.487989 3.075780 35 H 4.872837 2.750071 2.166481 1.092110 2.154489 36 H 8.144756 5.732949 5.869250 4.953834 5.683937 37 H 8.578824 6.487814 6.781033 6.303479 7.067174 38 H 10.039017 8.262293 8.510167 8.263381 8.883091 39 H 8.601460 7.242980 6.914296 7.064456 7.216508 40 H 6.851464 5.129196 4.619207 4.608421 4.789661 41 H 3.912804 3.807852 2.725413 3.871162 3.833131 42 H 5.363106 6.108925 5.433877 6.185474 6.093982 43 H 4.887293 5.066454 4.698352 5.102215 5.371835 44 H 2.733700 1.090365 2.190352 2.807965 4.226859 45 H 3.309029 1.090313 2.180527 2.761910 4.198687 46 H 6.023382 4.220532 2.781775 2.169514 1.092034 47 H 6.795334 4.715400 3.510893 2.171525 1.092346 48 H 5.800433 4.242354 2.824837 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431312 0.000000 18 C 2.226567 1.365993 0.000000 19 C 7.734903 6.613673 5.702197 0.000000 20 C 3.596585 2.537515 1.474680 4.227599 0.000000 21 C 4.716946 3.034794 2.503556 3.719584 1.400252 22 C 5.972927 4.411650 3.775471 2.453550 2.420884 23 C 6.316453 5.202728 4.266770 1.435435 2.792164 24 C 5.538500 4.939353 3.764804 2.453790 2.421016 25 C 4.155889 3.756633 2.486855 3.720105 1.399865 26 C 3.866657 6.243154 5.748578 10.258851 6.749603 27 C 4.882218 7.240929 6.555004 10.498387 7.364121 28 C 6.137898 8.534803 7.909048 11.834235 8.745646 29 C 6.585760 8.991445 8.551378 12.879758 9.539306 30 C 5.874218 8.214171 7.955371 12.694089 9.079943 31 C 4.527816 6.848346 6.598247 11.451352 7.747347 32 H 6.812107 8.021265 7.118880 8.895531 7.198661 33 H 5.697825 7.609153 7.193413 11.234698 8.049653 34 H 2.452942 4.195243 3.175471 7.072035 3.772314 35 H 2.120063 4.267341 4.329134 9.790047 5.699098 36 H 3.489712 1.079779 2.208783 6.611423 2.940077 37 H 4.822904 2.753602 2.729241 4.584739 2.161142 38 H 6.859526 5.077154 4.648623 2.675376 3.403678 39 H 6.179944 5.875686 4.633383 2.675759 3.403985 40 H 3.778687 4.023014 2.686511 4.593594 2.150939 41 H 4.904118 7.143501 6.283531 9.740466 6.905590 42 H 7.650953 10.059257 9.629224 13.898410 10.611208 43 H 6.517821 8.773255 8.654905 13.585842 9.854550 44 H 3.356453 5.095844 4.951337 9.787904 6.059522 45 H 2.579516 3.930916 3.509044 8.029907 4.423341 46 H 2.771832 4.805849 4.202504 8.590728 5.103019 47 H 2.697439 4.501107 4.416818 9.468704 5.611847 48 H 3.440366 5.716513 5.412567 10.249845 6.538597 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407635 1.399693 0.000000 24 C 2.789246 2.426717 1.399145 0.000000 25 C 2.414400 2.789164 2.407567 1.386119 0.000000 26 C 8.005884 9.042442 8.998107 7.904830 6.702664 27 C 8.678945 9.581200 9.337735 8.131957 7.056797 28 C 10.062145 10.964502 10.698252 9.472330 8.421587 29 C 10.818344 11.820386 11.681008 10.510551 9.378309 30 C 10.293796 11.396383 11.419597 10.343242 9.121375 31 C 8.937304 10.064330 10.147725 9.122002 7.867727 32 H 7.956859 8.390382 8.114579 7.365765 6.877573 33 H 9.046771 10.005061 10.067380 9.182672 8.135281 34 H 5.091714 5.978370 5.818331 4.709261 3.526859 35 H 6.793383 8.061468 8.385720 7.534701 6.162461 36 H 2.942669 4.262019 5.272424 5.281515 4.281309 37 H 1.084396 2.133397 3.385688 3.873407 3.401984 38 H 2.146849 1.083862 2.157587 3.408494 3.873001 39 H 3.873221 3.408603 2.157025 1.083982 2.147637 40 H 3.395692 3.872714 3.390744 2.142435 1.083567 41 H 8.239102 9.026431 8.651029 7.392506 6.419182 42 H 11.896347 12.887241 12.719857 11.529755 10.419442 43 H 11.021402 12.176161 12.282729 11.252713 9.998107 44 H 6.996829 8.149132 8.469470 7.717577 6.493446 45 H 5.341637 6.429063 6.724621 6.024283 4.851556 46 H 6.461759 7.448934 7.319327 6.159664 4.928170 47 H 6.817178 7.974784 8.117689 7.145205 5.828818 48 H 7.844218 8.946376 8.938231 7.824846 6.542755 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825208 2.428901 1.384949 0.000000 30 C 2.443015 2.785966 2.380735 1.390396 0.000000 31 C 1.394880 2.378961 2.720503 2.394066 1.384310 32 H 5.559939 5.492968 6.270478 7.037887 7.091311 33 H 3.049782 3.543441 3.918223 3.899770 3.445991 34 H 3.196743 3.609123 4.993464 5.876956 5.634904 35 H 2.758467 4.040169 4.998716 5.055775 4.099543 36 H 7.296807 8.316124 9.604966 10.031244 9.209493 37 H 8.304566 9.118339 10.487163 11.128984 10.480106 38 H 10.013757 10.597329 11.981510 12.807263 12.337540 39 H 8.131893 8.174583 9.461901 10.592923 10.567240 40 H 5.898274 6.137613 7.480670 8.486290 8.320374 41 H 2.146035 1.081636 2.145996 3.402901 3.867495 42 H 3.908188 3.404875 2.147694 1.083162 2.162227 43 H 3.410120 3.868859 3.377270 2.162206 1.083385 44 H 2.752620 3.992843 4.928383 4.987630 4.058957 45 H 3.461353 4.469146 5.690056 6.121617 5.430939 46 H 3.332340 3.678358 4.770593 5.476041 5.248214 47 H 4.010138 4.742963 5.666688 5.989892 5.425453 48 H 2.668694 3.205848 3.956628 4.270852 3.875505 31 32 33 34 35 31 C 0.000000 32 H 6.400028 0.000000 33 H 2.983929 4.162724 0.000000 34 H 4.434742 5.025283 4.939748 0.000000 35 H 2.823893 7.125651 4.718059 3.490852 0.000000 36 H 7.846013 8.835337 8.537993 5.235477 5.212415 37 H 9.101450 8.414656 9.218452 5.622196 6.806280 38 H 10.990849 9.136825 10.836776 6.999088 8.928231 39 H 9.422472 7.413635 9.462839 4.995906 8.072198 40 H 7.124740 6.524719 7.563126 2.752345 5.623894 41 H 3.367019 5.154879 4.126405 3.169541 4.522647 42 H 3.386796 7.796329 4.661758 6.930373 6.063064 43 H 2.135601 7.883862 3.961856 6.556473 4.572247 44 H 2.821611 5.160990 2.696224 3.633705 2.562702 45 H 4.113817 4.605337 3.796708 2.539934 3.070271 46 H 4.258878 7.389813 6.180097 2.647824 3.061397 47 H 4.432619 8.586466 6.758215 3.888979 2.512475 48 H 3.076653 7.833389 5.640711 3.742839 2.474006 36 37 38 39 40 36 H 0.000000 37 H 2.336667 0.000000 38 H 4.726950 2.457375 0.000000 39 H 6.291869 4.957347 4.303485 0.000000 40 H 4.747479 4.298109 4.956559 2.472101 0.000000 41 H 8.219237 8.790003 10.064873 7.332642 5.455293 42 H 11.095174 12.212055 13.878624 11.571358 9.507720 43 H 9.719533 11.124017 13.085550 11.529103 9.238626 44 H 5.985946 7.000223 8.945312 8.242269 6.075945 45 H 4.836434 5.447320 7.241053 6.598852 4.561320 46 H 5.816707 6.899233 8.475873 6.380920 4.040827 47 H 5.393073 7.007574 8.908606 7.556219 5.157996 48 H 6.714330 8.125916 9.936873 8.085887 5.700337 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518490 0.000000 44 H 4.475666 5.984573 4.538748 0.000000 45 H 4.538525 7.176779 6.087483 1.771942 0.000000 46 H 3.517974 6.435918 6.082649 4.762101 4.411374 47 H 4.911839 6.909347 6.005881 4.906920 4.853043 48 H 3.563880 5.172092 4.573693 4.424088 4.756249 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774640 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319056 0.0729755 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 3126.4813950932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4389388420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000164 -0.000039 0.000032 Rot= 1.000000 0.000001 0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3671 3670. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001255 0.000001801 0.000001884 2 9 -0.000000341 0.000002042 0.000000439 3 9 -0.000001126 -0.000000775 -0.000001544 4 8 -0.000001875 -0.000005632 0.000008804 5 7 -0.000002637 0.000004580 0.000000694 6 7 0.000003014 0.000001061 0.000002500 7 7 0.000001372 0.000001595 0.000001116 8 7 0.000002016 0.000003568 -0.000005508 9 7 -0.000001334 -0.000001740 -0.000003219 10 6 0.000003919 -0.000005488 -0.000003916 11 6 0.000003944 -0.000004068 -0.000000421 12 6 0.000000985 -0.000005001 -0.000000531 13 6 -0.000004158 0.000003728 -0.000003636 14 6 -0.000000076 -0.000000775 0.000002537 15 6 -0.000001327 0.000000820 0.000001094 16 6 0.000004778 0.000002531 0.000001173 17 6 -0.000000544 0.000002394 0.000000184 18 6 -0.000001823 -0.000001144 0.000002280 19 6 0.000001269 -0.000004595 0.000000021 20 6 0.000000316 -0.000002127 -0.000000663 21 6 0.000001901 0.000001867 -0.000001248 22 6 0.000001558 -0.000002771 -0.000002612 23 6 -0.000001268 -0.000000417 -0.000000612 24 6 -0.000000273 -0.000000773 0.000000096 25 6 -0.000003139 -0.000002692 -0.000000430 26 6 -0.000000622 0.000001217 0.000000352 27 6 0.000000753 -0.000000942 -0.000000848 28 6 -0.000003685 0.000001073 0.000001607 29 6 0.000000357 0.000000960 -0.000000313 30 6 -0.000000147 0.000001140 -0.000000336 31 6 -0.000000189 0.000002445 0.000000865 32 1 0.000002527 -0.000001599 -0.000000892 33 1 0.000001730 0.000000540 0.000001338 34 1 0.000004586 -0.000000241 -0.000001458 35 1 -0.000000614 0.000002524 0.000002299 36 1 0.000000661 0.000001590 0.000001315 37 1 -0.000000378 0.000000415 -0.000000040 38 1 0.000000789 -0.000001237 -0.000000834 39 1 -0.000001262 -0.000002004 -0.000001600 40 1 -0.000000626 0.000000312 -0.000002096 41 1 -0.000001555 0.000000075 -0.000001364 42 1 -0.000001558 0.000000651 0.000000687 43 1 -0.000000237 0.000001882 0.000000702 44 1 0.000001450 0.000001825 0.000000002 45 1 0.000001562 -0.000001136 0.000001034 46 1 -0.000002829 0.000000731 -0.000000382 47 1 -0.000002566 0.000001084 0.000000695 48 1 -0.000002047 0.000000704 0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008804 RMS 0.000002178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008298 RMS 0.000001413 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= 1.35D-09 DEPred=-4.29D-11 R=-3.15D+01 Trust test=-3.15D+01 RLast= 4.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 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 0.00220 0.00258 0.00353 0.00430 Eigenvalues --- 0.00687 0.00896 0.01081 0.01088 0.01607 Eigenvalues --- 0.01839 0.01888 0.01949 0.02045 0.02087 Eigenvalues --- 0.02133 0.02156 0.02171 0.02206 0.02208 Eigenvalues --- 0.02217 0.02232 0.02243 0.02255 0.02262 Eigenvalues --- 0.02273 0.02296 0.02341 0.02435 0.02553 Eigenvalues --- 0.02664 0.03031 0.03534 0.03761 0.04231 Eigenvalues --- 0.04665 0.05047 0.05239 0.05449 0.05576 Eigenvalues --- 0.05586 0.06015 0.06454 0.06606 0.07379 Eigenvalues --- 0.07826 0.08371 0.08706 0.09188 0.10451 Eigenvalues --- 0.13817 0.14687 0.15089 0.15690 0.15892 Eigenvalues --- 0.15951 0.15978 0.15994 0.16002 0.16018 Eigenvalues --- 0.16034 0.16057 0.16122 0.17602 0.18143 Eigenvalues --- 0.18727 0.19222 0.20042 0.21183 0.21950 Eigenvalues --- 0.22124 0.22350 0.23046 0.23175 0.23328 Eigenvalues --- 0.23965 0.24203 0.24646 0.24831 0.24979 Eigenvalues --- 0.25029 0.25466 0.25999 0.26280 0.26984 Eigenvalues --- 0.27950 0.28417 0.29408 0.30564 0.31096 Eigenvalues --- 0.33000 0.33826 0.34348 0.34522 0.34624 Eigenvalues --- 0.34710 0.34818 0.34919 0.35374 0.35503 Eigenvalues --- 0.35517 0.35550 0.35565 0.35592 0.35681 Eigenvalues --- 0.35940 0.36043 0.36355 0.36560 0.38182 Eigenvalues --- 0.39211 0.39671 0.40898 0.42057 0.42557 Eigenvalues --- 0.42913 0.44075 0.45120 0.45906 0.46061 Eigenvalues --- 0.46630 0.46769 0.47136 0.47383 0.47802 Eigenvalues --- 0.48065 0.48972 0.49286 0.50462 0.52412 Eigenvalues --- 0.52718 0.53107 0.54501 0.55656 0.59868 Eigenvalues --- 0.63285 0.66783 1.29342 Eigenvalue 1 is 2.01D-07 Eigenvector: D76 D75 D74 D73 D18 1 0.34787 0.33763 0.32590 0.31566 -0.29705 D19 D17 D13 D15 D16 1 -0.28967 -0.24094 0.18194 -0.14005 -0.13266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-9.79983990D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01110 0.28350 0.04500 0.62246 0.03794 Iteration 1 RMS(Cart)= 0.00014357 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 3.27537 0.00000 0.00001 0.00000 0.00001 3.27538 R2 3.24657 0.00000 -0.00001 0.00000 -0.00001 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65406 0.00001 0.00001 0.00000 0.00001 2.65408 R6 1.84112 0.00000 -0.00001 0.00000 -0.00001 1.84111 R7 2.55558 0.00000 0.00001 0.00000 0.00001 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00001 0.00000 0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 -0.00001 0.00000 -0.00001 2.46223 R14 2.60715 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 0.00000 0.00000 0.00000 -0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 -0.00001 0.00000 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 -0.00001 -0.00002 0.00000 -0.00002 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 -0.00001 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 -0.00001 1.56333 A2 1.86058 0.00001 0.00004 0.00000 0.00004 1.86062 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11299 0.00000 0.00001 0.00000 0.00001 2.11300 A5 2.25553 0.00000 -0.00001 0.00000 -0.00001 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 -0.00001 0.00000 -0.00001 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 -0.00001 0.00000 -0.00001 2.15146 A12 1.92893 0.00000 0.00001 0.00000 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 -0.00001 2.20985 A15 1.95447 0.00000 0.00002 0.00000 0.00002 1.95449 A16 1.90065 0.00000 -0.00002 0.00000 -0.00002 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93135 0.00000 0.00000 0.00000 -0.00001 1.93134 A19 1.91789 0.00000 -0.00001 0.00000 -0.00001 1.91788 A20 1.89708 0.00000 0.00001 0.00000 0.00001 1.89709 A21 1.91354 0.00000 -0.00001 0.00000 -0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86963 0.00000 0.00001 0.00000 0.00001 1.86964 A24 1.91502 0.00000 -0.00002 0.00000 -0.00002 1.91501 A25 1.90808 0.00000 0.00001 0.00000 0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94411 0.00000 0.00002 0.00000 0.00002 1.94413 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 -0.00001 0.00000 -0.00001 1.91483 A31 1.90221 0.00000 0.00001 0.00000 0.00001 1.90222 A32 1.88995 0.00000 -0.00001 0.00000 -0.00001 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00001 0.00000 0.00001 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98476 0.00000 0.00001 0.00000 0.00001 1.98478 A40 2.14641 0.00000 -0.00001 0.00000 -0.00002 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08176 0.00000 -0.00001 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 -0.00001 0.00000 -0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00001 0.00000 0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00001 0.00000 0.00001 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00001 0.00000 0.00001 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 -0.00001 0.00000 -0.00001 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14190 0.00000 -0.00001 0.00000 -0.00002 3.14189 D1 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12765 0.00000 -0.00004 0.00000 -0.00004 3.12761 D3 0.00808 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26453 0.00000 -0.00005 0.00000 -0.00005 1.26448 D6 -0.84893 0.00000 -0.00002 0.00000 -0.00002 -0.84896 D7 -2.94996 0.00000 -0.00003 0.00000 -0.00003 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08676 0.00000 -0.00009 0.00000 -0.00008 3.08667 D10 -0.00607 0.00000 -0.00001 0.00000 -0.00002 -0.00608 D11 -3.14016 0.00000 0.00002 0.00000 0.00002 -3.14014 D12 -3.08139 0.00000 0.00008 0.00000 0.00007 -3.08132 D13 0.06769 0.00000 0.00012 0.00000 0.00011 0.06781 D14 -1.58267 0.00000 0.00007 0.00000 0.00007 -1.58259 D15 2.55889 0.00000 0.00007 0.00001 0.00008 2.55897 D16 0.51519 0.00000 0.00007 0.00001 0.00008 0.51527 D17 1.48603 0.00000 -0.00003 0.00000 -0.00003 1.48601 D18 -0.65559 0.00000 -0.00003 0.00001 -0.00002 -0.65562 D19 -2.69929 0.00000 -0.00003 0.00001 -0.00002 -2.69932 D20 -0.00264 0.00000 0.00002 0.00000 0.00002 -0.00262 D21 3.13201 0.00000 -0.00002 0.00000 -0.00002 3.13199 D22 -0.00083 0.00000 -0.00003 0.00000 -0.00003 -0.00085 D23 -3.13535 0.00000 0.00001 0.00000 0.00001 -3.13534 D24 0.00409 0.00000 0.00002 0.00000 0.00003 0.00412 D25 3.13784 0.00000 -0.00002 0.00000 -0.00001 3.13783 D26 -0.00854 0.00000 0.00002 0.00000 0.00002 -0.00853 D27 -3.13588 0.00000 0.00005 0.00000 0.00005 -3.13583 D28 0.01518 0.00000 -0.00002 0.00000 -0.00002 0.01515 D29 -3.13627 0.00000 -0.00003 0.00000 -0.00003 -3.13629 D30 0.95262 0.00000 0.00010 0.00000 0.00010 0.95272 D31 3.07477 0.00000 0.00008 0.00000 0.00008 3.07485 D32 -1.09210 0.00000 0.00008 0.00000 0.00008 -1.09202 D33 3.07672 0.00000 0.00009 0.00000 0.00009 3.07681 D34 -1.08432 0.00000 0.00007 0.00000 0.00007 -1.08424 D35 1.03200 0.00000 0.00007 0.00000 0.00007 1.03207 D36 -1.11132 0.00000 0.00009 0.00000 0.00009 -1.11122 D37 1.01084 0.00000 0.00007 0.00000 0.00007 1.01091 D38 3.12715 0.00000 0.00007 0.00000 0.00007 3.12722 D39 -1.04235 0.00000 0.00001 0.00000 0.00002 -1.04233 D40 1.08945 0.00000 0.00001 0.00000 0.00001 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12826 0.00000 0.00004 0.00000 0.00004 3.12830 D43 -1.02313 0.00000 0.00003 0.00000 0.00004 -1.02310 D44 1.04001 0.00000 0.00002 0.00000 0.00002 1.04003 D45 1.02370 0.00000 0.00003 0.00000 0.00003 1.02373 D46 -3.12770 0.00000 0.00003 0.00000 0.00003 -3.12767 D47 -1.06455 0.00000 0.00001 0.00000 0.00001 -1.06454 D48 -0.02879 0.00000 0.00001 0.00000 0.00001 -0.02879 D49 -3.13848 0.00000 -0.00002 0.00000 -0.00002 -3.13849 D50 2.04344 0.00000 0.00001 0.00000 0.00002 2.04345 D51 -1.06625 0.00000 -0.00001 0.00000 -0.00001 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04246 0.00000 -0.00002 0.00000 -0.00002 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00706 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00001 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08501 0.00000 0.00001 0.00000 0.00001 3.08502 D61 -1.10171 0.00000 0.00001 0.00000 0.00001 -1.10170 D62 0.98880 0.00000 0.00001 0.00000 0.00001 0.98881 D63 2.36975 0.00000 -0.00006 0.00000 -0.00006 2.36969 D64 -0.78740 0.00000 -0.00010 0.00000 -0.00010 -0.78750 D65 -1.76451 0.00000 -0.00005 0.00000 -0.00005 -1.76456 D66 1.36153 0.00000 -0.00008 0.00000 -0.00008 1.36144 D67 0.30970 0.00000 -0.00004 0.00000 -0.00005 0.30966 D68 -2.84744 0.00000 -0.00008 0.00000 -0.00008 -2.84753 D69 -0.01468 0.00000 0.00002 0.00000 0.00002 -0.01466 D70 3.13761 0.00000 0.00003 0.00000 0.00002 3.13763 D71 3.10444 0.00000 0.00001 0.00000 0.00001 3.10445 D72 -0.02646 0.00000 0.00002 0.00000 0.00002 -0.02644 D73 2.83192 0.00000 0.00005 -0.00001 0.00004 2.83196 D74 -0.30746 0.00000 0.00006 -0.00001 0.00005 -0.30741 D75 -0.32085 0.00000 0.00004 -0.00001 0.00003 -0.32082 D76 2.82295 0.00000 0.00005 -0.00001 0.00004 2.82299 D77 3.13261 0.00000 -0.00001 0.00000 -0.00001 3.13260 D78 -0.02754 0.00000 0.00001 0.00000 0.00001 -0.02753 D79 -0.01118 0.00000 -0.00002 0.00000 -0.00002 -0.01120 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 -0.00001 0.00000 -0.00001 -3.13624 D82 -0.00118 0.00000 0.00002 0.00000 0.00002 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14061 0.00000 0.00003 0.00000 0.00003 -3.14058 D85 0.00725 0.00000 0.00003 0.00000 0.00003 0.00728 D86 3.13919 0.00000 0.00002 0.00000 0.00002 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01591 0.00000 -0.00001 0.00000 -0.00001 0.01590 D89 3.13798 0.00000 -0.00001 0.00000 -0.00001 3.13797 D90 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D94 0.00319 0.00000 -0.00001 0.00000 -0.00001 0.00318 D95 -0.00400 0.00000 -0.00001 0.00000 -0.00001 -0.00401 D96 3.14076 0.00000 -0.00001 0.00000 -0.00001 3.14075 D97 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 D98 -3.13505 0.00000 -0.00001 0.00000 -0.00001 -3.13507 D99 3.13839 0.00000 0.00002 0.00000 0.00002 3.13840 D100 0.00337 0.00000 -0.00002 0.00000 -0.00002 0.00335 D101 -3.10963 0.00000 -0.00002 0.00000 -0.00002 -3.10966 D102 0.02723 0.00000 -0.00002 0.00000 -0.00002 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02216 0.00000 0.00002 0.00000 0.00002 -0.02214 D106 3.10869 0.00000 0.00003 0.00000 0.00003 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13916 0.00000 0.00001 0.00000 0.00001 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13726 0.00000 -0.00001 0.00000 -0.00001 -3.13727 D113 -3.14041 0.00000 -0.00001 0.00000 -0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00001 0.00000 0.00001 3.14022 D117 0.00068 0.00000 0.00001 0.00000 0.00000 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14035 0.00000 -0.00001 0.00000 -0.00001 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000687 0.000006 NO RMS Displacement 0.000144 0.000004 NO Predicted change in Energy=-1.643851D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927696 6.677272 2 9 0 -2.006957 10.812368 2.835652 3 9 0 2.412101 9.469354 -0.000051 4 8 0 1.072980 8.393423 4.471287 5 7 0 1.117240 11.169746 5.084407 6 7 0 2.151836 10.906600 5.914612 7 7 0 2.699540 12.550990 4.462275 8 7 0 -0.511398 7.358181 6.486234 9 7 0 3.789823 4.281879 11.978557 10 6 0 3.071517 11.759429 5.503014 11 6 0 1.463942 12.145415 4.227279 12 6 0 -0.104881 10.396153 5.145339 13 6 0 -0.064479 9.169028 4.193468 14 6 0 -1.365208 8.319472 4.372187 15 6 0 -1.373800 7.104278 3.433550 16 6 0 -1.499403 7.859322 5.800381 17 6 0 -2.209273 7.235642 8.040550 18 6 0 -0.890958 7.007081 7.765333 19 6 0 2.997864 4.744224 11.268407 20 6 0 0.109674 6.428943 8.681390 21 6 0 -0.108398 6.398420 10.064218 22 6 0 0.832828 5.843577 10.916352 23 6 0 2.017514 5.316143 10.389602 24 6 0 2.251277 5.348888 9.010512 25 6 0 1.300586 5.902558 8.167324 26 6 0 0.062494 9.652375 2.751389 27 6 0 1.188018 9.325417 1.997181 28 6 0 1.313314 9.799622 0.701609 29 6 0 0.353019 10.600218 0.105825 30 6 0 -0.775521 10.932558 0.846867 31 6 0 -0.899209 10.457746 2.141305 32 1 0 4.042632 11.816771 5.974033 33 1 0 0.794390 12.524832 3.468879 34 1 0 0.904584 7.946439 5.320438 35 1 0 -2.219794 8.957081 4.135875 36 1 0 -2.757791 7.022020 8.945766 37 1 0 -1.011573 6.825537 10.485840 38 1 0 0.658242 5.825419 11.985906 39 1 0 3.169988 4.940390 8.605402 40 1 0 1.475397 5.924221 7.098169 41 1 0 1.961309 8.705374 2.430196 42 1 0 0.485531 10.953738 -0.909410 43 1 0 -1.558831 11.555841 0.432538 44 1 0 -0.946226 11.045165 4.900753 45 1 0 -0.210246 10.061460 6.177648 46 1 0 -0.494646 6.482329 3.614671 47 1 0 -2.270426 6.502949 3.599951 48 1 0 -1.365072 7.426697 2.389979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904231 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649166 4.244126 4.789962 0.000000 5 N 5.471878 3.865906 5.515407 2.843562 0.000000 6 N 5.993658 5.175367 6.092344 3.092438 1.352358 7 N 7.660617 5.274450 5.430604 4.464431 2.190561 8 N 2.553183 5.243553 7.421307 2.764416 4.375569 9 N 9.348854 12.642889 13.126122 8.980264 10.105182 10 C 7.268999 5.814005 5.996917 4.048285 2.083785 11 C 6.607205 3.969985 5.092213 3.780190 1.344173 12 C 4.096440 3.020891 5.802516 2.419222 1.447666 13 C 4.035580 2.883999 4.879472 1.404478 2.488595 14 C 2.848916 2.997884 5.891244 2.441321 3.846279 15 C 3.717697 3.808976 5.631718 2.953900 5.045656 16 C 1.733257 4.215176 7.178933 2.944302 4.279993 17 C 1.718008 6.318612 9.539278 4.985307 5.939835 18 C 2.539608 6.326722 8.790573 4.077958 5.343033 19 C 8.191605 11.531780 12.233075 7.951268 9.114051 20 C 3.986073 7.607049 9.482230 4.744693 6.035618 21 C 4.704306 8.679840 10.820031 6.054467 7.004731 22 C 6.078620 9.902069 11.610694 6.935291 7.903199 23 C 6.760618 10.171873 11.195970 6.737080 7.951116 24 C 6.292516 9.279605 9.909306 5.591256 7.112153 25 C 4.975495 7.966982 8.981287 4.462836 6.105838 26 C 5.265223 2.373880 3.622785 2.358833 2.976219 27 C 6.429389 3.622419 2.346920 2.646327 3.596878 28 C 7.599752 4.074800 1.344893 4.030586 4.596152 29 C 7.843567 3.614754 2.351570 4.944244 5.068993 30 C 6.923846 2.342252 3.608209 4.795893 4.647102 31 C 5.599976 1.354613 4.065354 3.685075 3.637975 32 H 8.069592 6.888816 6.622589 4.774557 3.125379 33 H 6.765434 3.343808 4.897592 4.260396 2.133172 34 H 4.126962 4.781713 5.735807 0.974274 3.238926 35 H 2.848867 2.275515 6.230792 3.357466 4.114778 36 H 2.453894 7.229383 10.618139 6.047853 6.865099 37 H 4.432341 8.683950 11.343069 6.555797 7.251170 38 H 6.777321 10.756398 12.649800 7.952116 8.740892 39 H 7.114985 9.724757 9.753960 5.780293 7.444196 40 H 4.914961 7.361374 7.989375 3.627590 5.630191 41 H 6.571662 4.511203 2.587079 2.247775 3.718927 42 H 8.877739 4.500886 2.596536 5.987671 6.030884 43 H 7.363201 2.555098 4.506536 5.765311 5.380550 44 H 4.130805 2.333235 6.146497 3.360561 2.075366 45 H 3.542004 3.867942 6.737304 2.709370 2.045897 46 H 4.208317 4.652224 5.517039 2.616013 5.170123 47 H 3.467246 4.384593 6.609510 3.938462 5.954736 48 H 4.613213 3.474681 4.914441 3.348208 5.237579 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473348 6.432092 0.000000 9 N 9.129149 11.227708 7.624287 0.000000 10 C 1.320055 1.359439 5.759774 9.917781 0.000000 11 C 2.203395 1.321520 5.649996 11.283937 2.088249 12 C 2.438259 3.602037 3.345524 9.962226 3.475048 13 C 3.300536 4.376040 2.955618 9.967320 4.273121 14 C 4.630539 5.868222 2.474321 10.036601 5.726832 15 C 5.748341 6.878739 3.182308 10.375263 6.761210 16 C 4.757152 6.436878 1.302955 8.885036 6.016027 17 C 6.083980 8.071767 2.305144 7.760268 7.402059 18 C 5.281099 7.384903 1.379649 6.862048 6.588179 19 C 8.206934 10.361372 6.482042 1.159860 9.080654 20 C 5.645785 7.873233 2.463316 5.387456 6.876676 21 C 6.530817 8.781822 3.726328 4.831208 7.723785 22 C 7.238190 9.493636 4.871028 3.508703 8.325459 23 C 7.162178 9.377707 5.079527 2.595296 8.155097 24 C 6.362598 8.529811 4.247542 3.509262 7.353256 25 C 5.553356 7.738611 2.868482 4.832018 6.673656 26 C 3.993045 4.275876 4.420605 11.308220 4.589700 27 C 4.333053 4.331941 5.187450 11.481922 4.665068 28 C 5.394805 4.861508 6.538509 12.796411 5.475913 29 C 6.088647 5.318866 7.208859 13.881455 6.153346 30 C 5.852532 5.269397 6.681946 13.747306 6.096157 31 C 4.873211 4.766504 5.351272 12.525968 5.363034 32 H 2.099298 2.151369 6.393791 9.638092 1.080838 33 H 3.231555 2.148748 6.124035 12.220210 3.147834 34 H 3.266685 5.015995 1.926171 8.129216 4.389514 35 H 5.106434 6.101030 3.316517 10.930721 6.141678 36 H 6.955738 8.969597 3.347922 7.718643 8.262955 37 H 6.896256 9.101456 4.065800 5.634873 8.114399 38 H 8.056664 10.295884 5.827848 3.491328 9.113959 39 H 6.623643 8.678022 4.887658 3.492278 7.492250 40 H 5.165508 7.236058 2.525483 5.645533 6.256339 41 H 4.125875 4.411699 4.937678 10.680916 4.472363 42 H 7.024676 6.025616 8.283565 14.883943 6.961010 43 H 6.651594 5.946665 7.440746 14.657052 6.869593 44 H 3.262683 3.968801 4.036914 10.875087 4.124943 45 H 2.522475 4.196084 2.737450 9.113432 3.756089 46 H 5.645154 6.910131 3.002211 9.651593 6.643128 47 H 6.656289 7.875466 3.486578 10.576427 7.732308 48 H 6.074652 6.861039 4.184824 11.331533 6.938795 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346057 1.553553 0.000000 14 C 4.760559 2.549273 1.563835 0.000000 15 C 5.839165 3.921329 2.560271 1.535516 0.000000 16 C 5.443037 2.968044 2.521211 1.506481 2.487520 17 C 7.220762 4.774887 4.810214 3.917144 4.683986 18 C 6.668272 4.355238 4.256207 3.668886 4.359694 19 C 10.329957 8.891754 8.888846 8.909357 9.277191 20 C 7.372326 5.318689 5.261163 4.931390 5.495144 21 C 8.340867 6.338553 6.491833 6.137526 6.787138 22 C 9.211686 7.410118 7.553870 7.333997 7.902588 23 C 9.215184 7.603510 7.587588 7.528086 7.942613 24 C 8.348173 6.779818 6.569635 6.589187 6.879323 25 C 7.384030 5.594652 5.322101 5.229818 5.568222 26 C 3.218316 2.512413 1.526217 2.538099 3.003511 27 C 3.605810 3.567767 2.533157 3.629262 3.682326 28 C 4.237427 4.702538 3.806447 4.778961 4.684972 29 C 4.539623 5.064387 4.351027 5.133805 5.126134 30 C 4.232423 4.383418 3.849073 4.427621 4.658819 31 C 3.575472 3.107888 2.562995 3.125092 3.625035 32 H 3.131900 4.461698 5.200896 6.636395 7.615732 33 H 1.080477 2.854905 3.538942 4.812991 5.838210 34 H 4.374846 2.655330 1.924543 2.488029 3.075811 35 H 4.872755 2.750055 2.166477 1.092111 2.154494 36 H 8.144711 5.732884 5.869234 4.953816 5.683901 37 H 8.578978 6.487861 6.781068 6.303464 7.067086 38 H 10.039312 8.262404 8.510237 8.263375 8.882988 39 H 8.601799 7.243077 6.914356 7.064440 7.216404 40 H 6.851671 5.129231 4.619229 4.608389 4.789561 41 H 3.912897 3.807870 2.725421 3.871171 3.833168 42 H 5.363111 6.108967 5.433881 6.185456 6.093993 43 H 4.887210 5.066492 4.698358 5.102197 5.371845 44 H 2.733684 1.090367 2.190347 2.807904 4.226830 45 H 3.309035 1.090314 2.180517 2.761910 4.198673 46 H 6.023446 4.220531 2.781798 2.169516 1.092033 47 H 6.795327 4.715384 3.510903 2.171526 1.092348 48 H 5.800456 4.242377 2.824859 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734892 6.613660 5.702191 0.000000 20 C 3.596572 2.537509 1.474676 4.227596 0.000000 21 C 4.716931 3.034773 2.503546 3.719583 1.400250 22 C 5.972913 4.411628 3.775461 2.453548 2.420880 23 C 6.316440 5.202715 4.266763 1.435436 2.792161 24 C 5.538486 4.939349 3.764800 2.453793 2.421013 25 C 4.155874 3.756633 2.486853 3.720108 1.399863 26 C 3.866641 6.243136 5.748590 10.258944 6.749641 27 C 4.882212 7.240929 6.555029 10.498500 7.364173 28 C 6.137884 8.534791 7.909064 11.834356 8.745692 29 C 6.585738 8.991417 8.551384 12.879872 9.539343 30 C 5.874188 8.214129 7.955367 12.694188 9.079971 31 C 4.527789 6.848307 6.598245 11.451441 7.747374 32 H 6.812174 8.021443 7.119142 8.896227 7.199071 33 H 5.697751 7.609054 7.193434 11.235026 8.049781 34 H 2.452975 4.195277 3.175512 7.072082 3.772357 35 H 2.120051 4.267311 4.329118 9.790052 5.699089 36 H 3.489708 1.079779 2.208780 6.611398 2.940067 37 H 4.822885 2.753564 2.729224 4.584741 2.161139 38 H 6.859513 5.077125 4.648611 2.675373 3.403673 39 H 6.179929 5.875686 4.633381 2.675761 3.403981 40 H 3.778665 4.023022 2.686510 4.593602 2.150938 41 H 4.904129 7.143524 6.283575 9.740592 6.905659 42 H 7.650926 10.059224 9.629226 13.898529 10.611244 43 H 6.517785 8.773200 8.654892 13.585936 9.854570 44 H 3.356327 5.095692 4.951262 9.787989 6.059509 45 H 2.579470 3.930872 3.509037 8.029993 4.423375 46 H 2.771817 4.805812 4.202430 8.590594 5.102910 47 H 2.697428 4.501055 4.416728 9.468537 5.611718 48 H 3.440356 5.716478 5.412512 10.249748 6.538520 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005929 9.042510 8.998184 7.904897 6.702712 27 C 8.679003 9.581283 9.337830 8.132043 7.056862 28 C 10.062201 10.964586 10.698350 9.472417 8.421649 29 C 10.818392 11.820463 11.681099 10.510628 9.378361 30 C 10.293834 11.396449 11.419674 10.343306 9.121415 31 C 8.937340 10.064391 10.147795 9.122061 7.867766 32 H 7.957336 8.390972 8.115203 7.366320 6.878027 33 H 9.046903 10.005274 10.067653 9.182941 8.135486 34 H 5.091753 5.978414 5.818376 4.709300 3.526901 35 H 6.793378 8.061469 8.385720 7.534694 6.162448 36 H 2.942634 4.261981 5.272401 5.281508 4.281308 37 H 1.084397 2.133401 3.385690 3.873405 3.401982 38 H 2.146847 1.083862 2.157584 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239176 9.026528 8.651138 7.392607 6.419266 42 H 11.896394 12.887320 12.719950 11.529833 10.419493 43 H 11.021434 12.176221 12.282801 11.252770 9.998140 44 H 6.996825 8.149171 8.469528 7.717624 6.493462 45 H 5.341690 6.429141 6.724693 6.024329 4.851586 46 H 6.461647 7.448808 7.319195 6.159536 4.928046 47 H 6.817040 7.974627 8.117530 7.145055 5.828678 48 H 7.844139 8.946288 8.938136 7.824750 6.542663 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559816 5.492815 6.270289 7.037693 7.091140 33 H 3.049832 3.543599 3.918397 3.899882 3.445998 34 H 3.196771 3.609148 4.993488 5.876985 5.634935 35 H 2.758455 4.040157 4.998691 5.055746 4.099514 36 H 7.296786 8.316122 9.604952 10.031211 9.209445 37 H 8.304599 9.118384 10.487204 11.129018 10.480131 38 H 10.013831 10.597418 11.981601 12.807349 12.337615 39 H 8.131962 8.174672 9.461994 10.593007 10.567308 40 H 5.898299 6.137654 7.480708 8.486316 8.320388 41 H 2.146037 1.081635 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752661 3.992902 4.928459 4.987720 4.059041 45 H 3.461357 4.469140 5.690062 6.121648 5.430983 46 H 3.332394 3.678421 4.770648 5.476089 5.248254 47 H 4.010169 4.742998 5.666712 5.989907 5.425463 48 H 2.668745 3.205885 3.956655 4.270882 3.875543 31 32 33 34 35 31 C 0.000000 32 H 6.399886 0.000000 33 H 2.983885 4.162719 0.000000 34 H 4.434774 5.025336 4.939848 0.000000 35 H 2.823871 7.125632 4.717948 3.490891 0.000000 36 H 7.845969 8.835530 8.537870 5.235508 5.212384 37 H 9.101474 8.415094 9.218526 5.622229 6.806272 38 H 10.990918 9.137451 10.836993 6.999134 8.928235 39 H 9.422534 7.414191 9.463145 4.995937 8.072189 40 H 7.124753 6.525069 7.563306 2.752367 5.623866 41 H 3.367021 5.154753 4.126599 3.169566 4.522646 42 H 3.386795 7.796126 4.661882 6.930401 6.063030 43 H 2.135603 7.883695 3.961812 6.556505 4.572213 44 H 2.821670 5.161009 2.696187 3.633694 2.562637 45 H 4.113852 4.605383 3.796700 2.539876 3.070305 46 H 4.258922 7.389841 6.180187 2.647848 3.061402 47 H 4.432641 8.586482 6.758206 3.889013 2.512477 48 H 3.076707 7.833355 5.640769 3.742867 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726900 2.457379 0.000000 39 H 6.291868 4.957346 4.303481 0.000000 40 H 4.747490 4.298105 4.956559 2.472107 0.000000 41 H 8.219261 8.790063 10.064975 7.332748 5.455355 42 H 11.095136 12.212088 13.878713 11.571444 9.507744 43 H 9.719470 11.124035 13.085621 11.529165 9.238633 44 H 5.985782 7.000195 8.945360 8.242325 6.075933 45 H 4.836389 5.447370 7.241144 6.598889 4.561305 46 H 5.816671 6.899128 8.475745 6.380793 4.040707 47 H 5.393023 7.007442 8.908444 7.556073 5.157872 48 H 6.714296 8.125842 9.936785 8.085789 5.700241 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475716 5.984671 4.538835 0.000000 45 H 4.538504 7.176815 6.087541 1.771949 0.000000 46 H 3.518043 6.435958 6.082679 4.762079 4.411339 47 H 4.911882 6.909353 6.005880 4.906864 4.853026 48 H 3.563909 5.172110 4.573724 4.424107 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729732 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765936788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341374207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000175 0.000041 -0.000031 Rot= 1.000000 -0.000001 -0.000001 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3656 3479. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3604 3437. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000260 0.000001802 0.000001112 2 9 0.000000403 0.000001823 0.000001228 3 9 -0.000001579 -0.000000554 -0.000000673 4 8 -0.000000376 -0.000000354 -0.000000148 5 7 0.000001665 -0.000000354 0.000000112 6 7 0.000001665 -0.000001058 -0.000000353 7 7 0.000002106 -0.000001399 -0.000000365 8 7 -0.000000610 0.000000434 0.000000102 9 7 -0.000000119 -0.000003064 -0.000002075 10 6 0.000002183 -0.000001859 -0.000000535 11 6 0.000001631 -0.000000556 -0.000000045 12 6 0.000001004 0.000000280 0.000000394 13 6 -0.000000030 0.000000261 0.000000224 14 6 -0.000000495 0.000001323 0.000000821 15 6 -0.000001717 0.000001307 0.000000344 16 6 -0.000000423 0.000001344 0.000000472 17 6 0.000000315 0.000001255 0.000000842 18 6 -0.000000018 0.000000332 0.000000654 19 6 -0.000000083 -0.000002506 -0.000001639 20 6 -0.000000069 -0.000000290 -0.000000249 21 6 0.000000491 -0.000000492 0.000000028 22 6 0.000000404 -0.000000971 -0.000000649 23 6 -0.000000028 -0.000001816 -0.000001089 24 6 -0.000000648 -0.000001730 -0.000001212 25 6 -0.000000429 -0.000000969 -0.000000641 26 6 -0.000000439 0.000000539 0.000000175 27 6 -0.000000918 -0.000000104 -0.000000134 28 6 -0.000001007 0.000000006 -0.000000218 29 6 -0.000000830 0.000000823 0.000000230 30 6 -0.000000366 0.000001365 0.000000852 31 6 0.000000028 0.000001161 0.000000816 32 1 0.000002342 -0.000002400 -0.000001000 33 1 0.000001720 0.000000026 0.000000378 34 1 -0.000000434 -0.000000172 -0.000000474 35 1 -0.000000341 0.000001844 0.000001090 36 1 0.000000406 0.000001486 0.000000957 37 1 0.000000940 0.000000155 0.000000361 38 1 0.000000863 -0.000001086 -0.000000469 39 1 -0.000000991 -0.000002264 -0.000001683 40 1 -0.000000931 -0.000001002 -0.000000820 41 1 -0.000001130 -0.000000563 -0.000000650 42 1 -0.000000996 0.000000819 0.000000276 43 1 -0.000000072 0.000001924 0.000001145 44 1 0.000001357 0.000000935 0.000000876 45 1 0.000001283 0.000000178 0.000000385 46 1 -0.000002055 0.000000804 0.000000045 47 1 -0.000002001 0.000001909 0.000000749 48 1 -0.000001932 0.000001426 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003064 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000326 RMS 0.000000072 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= -1.48D-09 DEPred=-1.64D-09 R= 8.99D-01 Trust test= 8.99D-01 RLast= 4.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 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 0.00025 0.00264 0.00309 0.00401 Eigenvalues --- 0.00667 0.00893 0.01038 0.01501 0.01569 Eigenvalues --- 0.01692 0.01842 0.01847 0.02058 0.02113 Eigenvalues --- 0.02147 0.02158 0.02174 0.02197 0.02215 Eigenvalues --- 0.02221 0.02223 0.02243 0.02255 0.02255 Eigenvalues --- 0.02275 0.02333 0.02393 0.02443 0.02532 Eigenvalues --- 0.02670 0.02855 0.02883 0.03951 0.04366 Eigenvalues --- 0.04815 0.05080 0.05364 0.05472 0.05586 Eigenvalues --- 0.05654 0.06034 0.06116 0.06921 0.07007 Eigenvalues --- 0.08156 0.08462 0.09170 0.10151 0.11175 Eigenvalues --- 0.13189 0.14432 0.15087 0.15463 0.15799 Eigenvalues --- 0.15870 0.15977 0.15983 0.16001 0.16003 Eigenvalues --- 0.16011 0.16037 0.16131 0.17330 0.17698 Eigenvalues --- 0.18923 0.19185 0.20114 0.21270 0.21873 Eigenvalues --- 0.22137 0.22688 0.22901 0.23188 0.23736 Eigenvalues --- 0.23949 0.24118 0.24577 0.24716 0.24922 Eigenvalues --- 0.25017 0.25176 0.25527 0.26372 0.27474 Eigenvalues --- 0.27640 0.28843 0.29621 0.30411 0.31577 Eigenvalues --- 0.33067 0.34018 0.34280 0.34472 0.34624 Eigenvalues --- 0.34702 0.34856 0.34946 0.35258 0.35450 Eigenvalues --- 0.35504 0.35526 0.35554 0.35572 0.35631 Eigenvalues --- 0.35870 0.36042 0.36319 0.36998 0.37307 Eigenvalues --- 0.38491 0.39250 0.39760 0.41979 0.42365 Eigenvalues --- 0.42892 0.43480 0.44896 0.45593 0.45952 Eigenvalues --- 0.46569 0.46731 0.47100 0.47349 0.47680 Eigenvalues --- 0.48015 0.48582 0.49285 0.51253 0.52510 Eigenvalues --- 0.52585 0.53362 0.54368 0.56734 0.60155 Eigenvalues --- 0.62830 0.66816 1.28504 Eigenvalue 1 is 5.39D-07 Eigenvector: D6 D34 D5 D76 D35 1 -0.24025 0.21375 -0.20795 -0.20703 0.20032 D7 D75 D74 D73 D33 1 -0.20013 -0.19900 -0.19741 -0.18938 0.17972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-3.54618088D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.41898 0.00869 0.07236 -0.02463 0.52460 Iteration 1 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00001 0.00001 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 -0.00001 -0.00001 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 -0.00001 -0.00001 1.26447 D6 -0.84896 0.00000 0.00000 -0.00001 -0.00001 -0.84897 D7 -2.94999 0.00000 0.00000 -0.00001 -0.00001 -2.95000 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58259 0.00000 0.00000 0.00000 0.00000 -1.58260 D15 2.55897 0.00000 -0.00001 0.00000 0.00000 2.55897 D16 0.51527 0.00000 -0.00001 0.00000 0.00000 0.51526 D17 1.48601 0.00000 -0.00001 0.00000 0.00000 1.48600 D18 -0.65562 0.00000 -0.00001 0.00000 -0.00001 -0.65562 D19 -2.69932 0.00000 -0.00001 0.00000 -0.00001 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00001 0.00001 -3.13582 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00000 0.00000 0.00000 0.95272 D31 3.07485 0.00000 0.00000 0.00000 0.00000 3.07485 D32 -1.09202 0.00000 0.00000 0.00000 0.00000 -1.09202 D33 3.07681 0.00000 0.00000 0.00000 0.00000 3.07681 D34 -1.08424 0.00000 0.00000 0.00000 0.00000 -1.08424 D35 1.03207 0.00000 0.00000 0.00000 0.00000 1.03207 D36 -1.11122 0.00000 0.00000 0.00000 0.00000 -1.11123 D37 1.01091 0.00000 0.00000 0.00000 0.00000 1.01091 D38 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02372 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 -0.00001 -0.00001 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 -0.00001 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36969 0.00000 0.00000 0.00002 0.00002 2.36970 D64 -0.78750 0.00000 0.00000 0.00001 0.00001 -0.78749 D65 -1.76456 0.00000 0.00000 0.00002 0.00002 -1.76454 D66 1.36144 0.00000 0.00000 0.00001 0.00001 1.36145 D67 0.30966 0.00000 0.00000 0.00001 0.00001 0.30967 D68 -2.84753 0.00000 0.00000 0.00000 0.00001 -2.84752 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 -0.00002 -0.00002 2.83194 D74 -0.30741 0.00000 0.00000 -0.00003 -0.00002 -0.30744 D75 -0.32082 0.00000 0.00000 -0.00003 -0.00002 -0.32084 D76 2.82299 0.00000 0.00000 -0.00003 -0.00002 2.82297 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00115 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02213 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10873 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.942379D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927677 6.677269 2 9 0 -2.006962 10.812364 2.835647 3 9 0 2.412099 9.469353 -0.000052 4 8 0 1.072980 8.393426 4.471282 5 7 0 1.117243 11.169754 5.084407 6 7 0 2.151838 10.906611 5.914613 7 7 0 2.699543 12.550998 4.462274 8 7 0 -0.511393 7.358192 6.486239 9 7 0 3.789807 4.281855 11.978561 10 6 0 3.071520 11.759440 5.503015 11 6 0 1.463947 12.145421 4.227275 12 6 0 -0.104878 10.396161 5.145339 13 6 0 -0.064478 9.169032 4.193469 14 6 0 -1.365207 8.319477 4.372191 15 6 0 -1.373800 7.104284 3.433550 16 6 0 -1.499401 7.859326 5.800384 17 6 0 -2.209274 7.235623 8.040546 18 6 0 -0.890956 7.007079 7.765334 19 6 0 2.997856 4.744212 11.268409 20 6 0 0.109678 6.428942 8.681392 21 6 0 -0.108393 6.398431 10.064221 22 6 0 0.832830 5.843585 10.916355 23 6 0 2.017512 5.316139 10.389604 24 6 0 2.251274 5.348876 9.010514 25 6 0 1.300587 5.902547 8.167325 26 6 0 0.062493 9.652377 2.751389 27 6 0 1.188018 9.325419 1.997182 28 6 0 1.313313 9.799620 0.701607 29 6 0 0.353014 10.600212 0.105821 30 6 0 -0.775527 10.932551 0.846862 31 6 0 -0.899213 10.457743 2.141302 32 1 0 4.042633 11.816786 5.974036 33 1 0 0.794396 12.524834 3.468872 34 1 0 0.904590 7.946454 5.320439 35 1 0 -2.219796 8.957084 4.135883 36 1 0 -2.757794 7.021990 8.945759 37 1 0 -1.011563 6.825558 10.485842 38 1 0 0.658245 5.825434 11.985910 39 1 0 3.169983 4.940369 8.605405 40 1 0 1.475398 5.924204 7.098170 41 1 0 1.961311 8.705381 2.430199 42 1 0 0.485525 10.953728 -0.909416 43 1 0 -1.558839 11.555829 0.432530 44 1 0 -0.946225 11.045171 4.900754 45 1 0 -0.210241 10.061465 6.177648 46 1 0 -0.494644 6.482338 3.614670 47 1 0 -2.270423 6.502951 3.599952 48 1 0 -1.365075 7.426700 2.389978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904240 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649170 4.244127 4.789957 0.000000 5 N 5.471896 3.865916 5.515409 2.843568 0.000000 6 N 5.993675 5.175378 6.092348 3.092447 1.352358 7 N 7.660636 5.274462 5.430608 4.464436 2.190561 8 N 2.553183 5.243554 7.421306 2.764417 4.375568 9 N 9.348850 12.642902 13.126133 8.980278 10.105202 10 C 7.269018 5.814016 5.996923 4.048294 2.083785 11 C 6.607225 3.969998 5.092212 3.780193 1.344174 12 C 4.096457 3.020899 5.802516 2.419225 1.447667 13 C 4.035586 2.884002 4.879471 1.404477 2.488599 14 C 2.848915 2.997883 5.891244 2.441321 3.846283 15 C 3.717689 3.808968 5.631714 2.953898 5.045659 16 C 1.733256 4.215177 7.178932 2.944303 4.279998 17 C 1.718009 6.318622 9.539279 4.985313 5.939853 18 C 2.539608 6.326728 8.790573 4.077963 5.343042 19 C 8.191602 11.531789 12.233082 7.951280 9.114065 20 C 3.986074 7.607055 9.482231 4.744699 6.035626 21 C 4.704306 8.679842 10.820029 6.054470 7.004731 22 C 6.078618 9.902072 11.610694 6.935296 7.903201 23 C 6.760615 10.171880 11.195974 6.737089 7.951126 24 C 6.292515 9.279616 9.909314 5.591269 7.112170 25 C 4.975495 7.966993 8.981292 4.462848 6.105855 26 C 5.265228 2.373881 3.622785 2.358830 2.976224 27 C 6.429391 3.622420 2.346920 2.646322 3.596880 28 C 7.599755 4.074800 1.344891 4.030582 4.596156 29 C 7.843570 3.614754 2.351570 4.944240 5.068998 30 C 6.923850 2.342251 3.608209 4.795890 4.647110 31 C 5.599982 1.354614 4.065353 3.685073 3.637983 32 H 8.069610 6.888828 6.622598 4.774567 3.125379 33 H 6.765454 3.343820 4.897587 4.260395 2.133173 34 H 4.126968 4.781712 5.735802 0.974272 3.238919 35 H 2.848864 2.275517 6.230797 3.357466 4.114783 36 H 2.453894 7.229395 10.618140 6.047860 6.865122 37 H 4.432341 8.683947 11.343063 6.555796 7.251162 38 H 6.777319 10.756399 12.649799 7.952120 8.740891 39 H 7.114984 9.724772 9.753972 5.780310 7.444219 40 H 4.914963 7.361389 7.989383 3.627607 5.630214 41 H 6.571662 4.511203 2.587080 2.247769 3.718925 42 H 8.877741 4.500885 2.596536 5.987667 6.030891 43 H 7.363207 2.555098 4.506535 5.765309 5.380561 44 H 4.130823 2.333245 6.146498 3.360563 2.075367 45 H 3.542023 3.867949 6.737302 2.709372 2.045897 46 H 4.208308 4.652215 5.517031 2.616006 5.170123 47 H 3.467234 4.384588 6.609507 3.938459 5.954741 48 H 4.613209 3.474674 4.914439 3.348209 5.237586 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473347 6.432091 0.000000 9 N 9.129173 11.227733 7.624288 0.000000 10 C 1.320055 1.359439 5.759773 9.917808 0.000000 11 C 2.203396 1.321519 5.649996 11.283959 2.088249 12 C 2.438259 3.602038 3.345523 9.962240 3.475049 13 C 3.300541 4.376044 2.955617 9.967330 4.273126 14 C 4.630543 5.868226 2.474322 10.036604 5.726836 15 C 5.748346 6.878742 3.182315 10.375267 6.761216 16 C 4.757156 6.436882 1.302955 8.885037 6.016031 17 C 6.083998 8.071786 2.305145 7.760262 7.402078 18 C 5.281109 7.384912 1.379649 6.862045 6.588189 19 C 8.206951 10.361389 6.482043 1.159860 9.080673 20 C 5.645795 7.873241 2.463317 5.387454 6.876685 21 C 6.530817 8.781822 3.726326 4.831206 7.723786 22 C 7.238193 9.493639 4.871027 3.508702 8.325463 23 C 7.162190 9.377718 5.079528 2.595295 8.155110 24 C 6.362618 8.529830 4.247546 3.509262 7.353277 25 C 5.553376 7.738629 2.868488 4.832016 6.673676 26 C 3.993051 4.275882 4.420604 11.308231 4.589707 27 C 4.333057 4.331945 5.187448 11.481933 4.665074 28 C 5.394811 4.861515 6.538508 12.796423 5.475921 29 C 6.088654 5.318876 7.208858 13.881467 6.153356 30 C 5.852541 5.269409 6.681944 13.747318 6.096169 31 C 4.873220 4.766515 5.351271 12.525980 5.363045 32 H 2.099299 2.151368 6.393792 9.638123 1.080838 33 H 3.231555 2.148748 6.124034 12.220230 3.147834 34 H 3.266680 5.015988 1.926175 8.129228 4.389509 35 H 5.106439 6.101036 3.316515 10.930722 6.141683 36 H 6.955761 8.969621 3.347922 7.718634 8.262979 37 H 6.896248 9.101448 4.065796 5.634872 8.114390 38 H 8.056663 10.295883 5.827845 3.491328 9.113959 39 H 6.623671 8.678048 4.887664 3.492278 7.492279 40 H 5.165535 7.236082 2.525494 5.645531 6.256365 41 H 4.125875 4.411698 4.937676 10.680927 4.472364 42 H 7.024684 6.025628 8.283564 14.883955 6.961021 43 H 6.651604 5.946681 7.440746 14.657065 6.869607 44 H 3.262683 3.968803 4.036912 10.875099 4.124945 45 H 2.522475 4.196085 2.737446 9.113444 3.756089 46 H 5.645156 6.910130 3.002217 9.651596 6.643130 47 H 6.656295 7.875470 3.486584 10.576423 7.732314 48 H 6.074661 6.861046 4.184832 11.331539 6.938805 11 12 13 14 15 11 C 0.000000 12 C 2.522690 0.000000 13 C 3.346060 1.553555 0.000000 14 C 4.760563 2.549275 1.563836 0.000000 15 C 5.839167 3.921331 2.560271 1.535518 0.000000 16 C 5.443043 2.968048 2.521212 1.506480 2.487523 17 C 7.220783 4.774903 4.810221 3.917144 4.683982 18 C 6.668282 4.355246 4.256210 3.668886 4.359695 19 C 10.329973 8.891764 8.888853 8.909359 9.277195 20 C 7.372335 5.318696 5.261167 4.931391 5.495147 21 C 8.340868 6.338553 6.491833 6.137525 6.787141 22 C 9.211690 7.410119 7.553871 7.333996 7.902592 23 C 9.215195 7.603517 7.587592 7.528087 7.942616 24 C 8.348190 6.779831 6.569644 6.589192 6.879328 25 C 7.384047 5.594666 5.322110 5.229823 5.568226 26 C 3.218320 2.512415 1.526217 2.538099 3.003508 27 C 3.605810 3.567767 2.533156 3.629262 3.682323 28 C 4.237429 4.702540 3.806448 4.778962 4.684967 29 C 4.539629 5.064390 4.351028 5.133804 5.126127 30 C 4.232433 4.383422 3.849073 4.427620 4.658810 31 C 3.575481 3.107893 2.562996 3.125091 3.625028 32 H 3.131899 4.461699 5.200901 6.636400 7.615740 33 H 1.080477 2.854906 3.538942 4.812993 5.838209 34 H 4.374839 2.655325 1.924540 2.488032 3.075819 35 H 4.872762 2.750059 2.166480 1.092111 2.154495 36 H 8.144737 5.732903 5.869242 4.953816 5.683895 37 H 8.578971 6.487854 6.781062 6.303459 7.067088 38 H 10.039313 8.262403 8.510236 8.263373 8.882991 39 H 8.601822 7.243095 6.914369 7.064447 7.216410 40 H 6.851693 5.129251 4.619244 4.608398 4.789568 41 H 3.912892 3.807867 2.725419 3.871172 3.833169 42 H 5.363118 6.108970 5.433882 6.185455 6.093985 43 H 4.887223 5.066498 4.698359 5.102195 5.371835 44 H 2.733689 1.090367 2.190348 2.807905 4.226831 45 H 3.309038 1.090314 2.180516 2.761910 4.198675 46 H 6.023443 4.220530 2.781793 2.169515 1.092033 47 H 6.795331 4.715388 3.510904 2.171528 1.092348 48 H 5.800461 4.242382 2.824863 2.173987 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613655 5.702189 0.000000 20 C 3.596573 2.537509 1.474677 4.227594 0.000000 21 C 4.716930 3.034774 2.503545 3.719582 1.400251 22 C 5.972912 4.411626 3.775459 2.453549 2.420879 23 C 6.316440 5.202711 4.266762 1.435435 2.792159 24 C 5.538489 4.939346 3.764800 2.453792 2.421012 25 C 4.155878 3.756632 2.486854 3.720106 1.399864 26 C 3.866641 6.243141 5.748592 10.258951 6.749644 27 C 4.882212 7.240932 6.555030 10.498506 7.364174 28 C 6.137884 8.534795 7.909066 11.834363 8.745694 29 C 6.585738 8.991420 8.551386 12.879880 9.539346 30 C 5.874188 8.214134 7.955370 12.694196 9.079974 31 C 4.527789 6.848314 6.598249 11.451449 7.747378 32 H 6.812179 8.021462 7.119152 8.896249 7.199081 33 H 5.697756 7.609073 7.193443 11.235039 8.049789 34 H 2.452980 4.195285 3.175519 7.072091 3.772364 35 H 2.120048 4.267310 4.329117 9.790052 5.699088 36 H 3.489709 1.079779 2.208780 6.611391 2.940066 37 H 4.822881 2.753568 2.729224 4.584742 2.161140 38 H 6.859511 5.077124 4.648610 2.675374 3.403673 39 H 6.179934 5.875683 4.633382 2.675762 3.403981 40 H 3.778673 4.023021 2.686514 4.593600 2.150940 41 H 4.904128 7.143525 6.283575 9.740598 6.905659 42 H 7.650926 10.059228 9.629227 13.898537 10.611246 43 H 6.517785 8.773207 8.654895 13.585944 9.854575 44 H 3.356329 5.095708 4.951268 9.787997 6.059514 45 H 2.579472 3.930891 3.509045 8.030001 4.423381 46 H 2.771818 4.805806 4.202431 8.590598 5.102913 47 H 2.697430 4.501047 4.416727 9.468535 5.611718 48 H 3.440360 5.716477 5.412515 10.249754 6.538525 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789246 2.426716 1.399145 0.000000 25 C 2.414402 2.789164 2.407567 1.386119 0.000000 26 C 8.005928 9.042510 8.998188 7.904906 6.702721 27 C 8.679001 9.581283 9.337834 8.132050 7.056869 28 C 10.062200 10.964586 10.698354 9.472425 8.421656 29 C 10.818391 11.820464 11.681103 10.510636 9.378368 30 C 10.293834 11.396450 11.419679 10.343315 9.121423 31 C 8.937341 10.064392 10.147801 9.122070 7.867775 32 H 7.957336 8.390976 8.115218 7.366344 6.878048 33 H 9.046905 10.005278 10.067663 9.182956 8.135501 34 H 5.091756 5.978418 5.818383 4.709312 3.526915 35 H 6.793373 8.061464 8.385719 7.534697 6.162452 36 H 2.942637 4.261980 5.272396 5.281502 4.281304 37 H 1.084398 2.133401 3.385690 3.873408 3.401986 38 H 2.146846 1.083862 2.157586 3.408494 3.873001 39 H 3.873220 3.408603 2.157026 1.083982 2.147636 40 H 3.395695 3.872716 3.390748 2.142440 1.083569 41 H 8.239173 9.026527 8.651141 7.392615 6.419271 42 H 11.896393 12.887321 12.719955 11.529842 10.419500 43 H 11.021435 12.176223 12.282807 11.252779 9.998148 44 H 6.996824 8.149171 8.469534 7.717635 6.493475 45 H 5.341689 6.429141 6.724699 6.024341 4.851599 46 H 6.461651 7.448812 7.319199 6.159540 4.928050 47 H 6.817043 7.974628 8.117529 7.145055 5.828678 48 H 7.844144 8.946292 8.938142 7.824758 6.542670 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825212 2.428904 1.384948 0.000000 30 C 2.443019 2.785968 2.380732 1.390395 0.000000 31 C 1.394883 2.378962 2.720500 2.394066 1.384310 32 H 5.559824 5.492823 6.270299 7.037705 7.091153 33 H 3.049832 3.543595 3.918395 3.899884 3.446006 34 H 3.196768 3.609143 4.993484 5.876981 5.634932 35 H 2.758459 4.040162 4.998697 5.055751 4.099517 36 H 7.296792 8.316125 9.604956 10.031216 9.209451 37 H 8.304593 9.118378 10.487199 11.129013 10.480126 38 H 10.013830 10.597417 11.981601 12.807349 12.337614 39 H 8.131975 8.174684 9.462006 10.593019 10.567321 40 H 5.898312 6.137665 7.480717 8.486326 8.320400 41 H 2.146037 1.081634 2.145994 3.402901 3.867496 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377267 2.162204 1.083386 44 H 2.752664 3.992902 4.928462 4.987724 4.059047 45 H 3.461357 4.469138 5.690062 6.121649 5.430987 46 H 3.332387 3.678414 4.770639 5.476078 5.248243 47 H 4.010167 4.742996 5.666709 5.989902 5.425456 48 H 2.668745 3.205885 3.956653 4.270876 3.875534 31 32 33 34 35 31 C 0.000000 32 H 6.399898 0.000000 33 H 2.983893 4.162719 0.000000 34 H 4.434771 5.025333 4.939840 0.000000 35 H 2.823875 7.125638 4.717955 3.490893 0.000000 36 H 7.845977 8.835554 8.537895 5.235517 5.212383 37 H 9.101469 8.415084 9.218520 5.622227 6.806263 38 H 10.990918 9.137451 10.836994 6.999137 8.928229 39 H 9.422547 7.414224 9.463165 4.995953 8.072195 40 H 7.124766 6.525097 7.563325 2.752388 5.623874 41 H 3.367021 5.154757 4.126591 3.169560 4.522650 42 H 3.386795 7.796140 4.661885 6.930397 6.063034 43 H 2.135603 7.883710 3.961825 6.556503 4.572217 44 H 2.821676 5.161010 2.696192 3.633689 2.562639 45 H 4.113856 4.605383 3.796703 2.539868 3.070305 46 H 4.258912 7.389846 6.180181 2.647855 3.061401 47 H 4.432635 8.586488 6.758208 3.889021 2.512480 48 H 3.076701 7.833366 5.640771 3.742876 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726901 2.457379 0.000000 39 H 6.291861 4.957349 4.303485 0.000000 40 H 4.747487 4.298109 4.956561 2.472105 0.000000 41 H 8.219262 8.790056 10.064973 7.332760 5.455365 42 H 11.095140 12.212083 13.878712 11.571456 9.507754 43 H 9.719478 11.124031 13.085621 11.529178 9.238644 44 H 5.985802 7.000186 8.945357 8.242342 6.075952 45 H 4.836411 5.447361 7.241142 6.598904 4.561323 46 H 5.816663 6.899131 8.475750 6.380798 4.040711 47 H 5.393012 7.007445 8.908446 7.556072 5.157872 48 H 6.714292 8.125845 9.936790 8.085797 5.700250 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950474 2.518485 0.000000 44 H 4.475714 5.984675 4.538843 0.000000 45 H 4.538499 7.176817 6.087547 1.771950 0.000000 46 H 3.518040 6.435947 6.082667 4.762077 4.411337 47 H 4.911882 6.909346 6.005872 4.906867 4.853029 48 H 3.563914 5.172102 4.573713 4.424111 4.756267 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319096 0.0729730 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4751935962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4327373787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000008 0.000001 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2928 901. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000101 0.000001945 0.000001557 2 9 0.000000629 0.000001674 0.000001371 3 9 -0.000000739 -0.000000817 -0.000001134 4 8 0.000000232 0.000000152 -0.000000163 5 7 0.000001465 -0.000000399 -0.000000809 6 7 0.000001811 -0.000001012 -0.000000166 7 7 0.000002813 -0.000001096 -0.000000622 8 7 -0.000000701 -0.000000039 0.000000373 9 7 0.000000679 -0.000003128 -0.000001587 10 6 0.000002078 -0.000002020 -0.000000277 11 6 0.000000564 -0.000001140 0.000000539 12 6 0.000001356 -0.000000623 -0.000000019 13 6 -0.000000809 0.000001536 -0.000000539 14 6 -0.000000748 0.000001406 -0.000000021 15 6 -0.000001473 0.000001388 0.000000843 16 6 0.000000178 0.000000485 0.000000565 17 6 0.000000272 0.000001500 0.000000588 18 6 0.000000484 0.000000565 0.000000200 19 6 -0.000000862 -0.000002561 -0.000001865 20 6 0.000000051 -0.000000237 -0.000000342 21 6 0.000000145 -0.000000370 -0.000001328 22 6 0.000001435 -0.000001550 -0.000000123 23 6 -0.000000190 -0.000001735 -0.000000838 24 6 -0.000000377 -0.000002050 -0.000000793 25 6 -0.000001575 -0.000000029 -0.000000620 26 6 -0.000000745 0.000000646 0.000000083 27 6 -0.000000697 0.000000306 -0.000000856 28 6 -0.000002339 0.000000414 0.000000740 29 6 -0.000000573 0.000000456 0.000000280 30 6 -0.000000123 0.000001371 0.000000387 31 6 -0.000000248 0.000001327 0.000001320 32 1 0.000002311 -0.000002510 -0.000001031 33 1 0.000001709 0.000000079 0.000000429 34 1 -0.000000469 -0.000001159 0.000000689 35 1 -0.000000031 0.000002090 0.000000830 36 1 0.000000405 0.000001515 0.000000994 37 1 0.000001068 0.000000011 0.000000164 38 1 0.000001107 -0.000001173 -0.000000763 39 1 -0.000001212 -0.000002091 -0.000001376 40 1 -0.000001254 -0.000000952 -0.000000763 41 1 -0.000001086 -0.000000655 -0.000000729 42 1 -0.000000953 0.000000836 0.000000323 43 1 -0.000000042 0.000001913 0.000001287 44 1 0.000001407 0.000000975 0.000000816 45 1 0.000001269 0.000000417 0.000000542 46 1 -0.000001997 0.000000624 -0.000000059 47 1 -0.000002179 0.000001946 0.000000885 48 1 -0.000001945 0.000001769 0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001253 RMS 0.000000283 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= 1.89D-10 DEPred=-6.94D-12 R=-2.72D+01 Trust test=-2.72D+01 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 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 0.00136 0.00280 0.00417 0.00480 Eigenvalues --- 0.00620 0.00912 0.01159 0.01380 0.01518 Eigenvalues --- 0.01805 0.01872 0.01896 0.01953 0.02031 Eigenvalues --- 0.02113 0.02144 0.02156 0.02171 0.02209 Eigenvalues --- 0.02221 0.02229 0.02242 0.02251 0.02258 Eigenvalues --- 0.02266 0.02283 0.02315 0.02417 0.02461 Eigenvalues --- 0.02662 0.03132 0.03258 0.04092 0.04372 Eigenvalues --- 0.04803 0.05034 0.05239 0.05477 0.05566 Eigenvalues --- 0.05623 0.05937 0.06528 0.06648 0.07141 Eigenvalues --- 0.07404 0.08359 0.08764 0.09398 0.11263 Eigenvalues --- 0.13878 0.15176 0.15344 0.15397 0.15708 Eigenvalues --- 0.15824 0.15969 0.15980 0.15996 0.16005 Eigenvalues --- 0.16013 0.16029 0.16132 0.16370 0.17662 Eigenvalues --- 0.18681 0.19481 0.19976 0.20173 0.21805 Eigenvalues --- 0.22003 0.22266 0.22952 0.23001 0.23343 Eigenvalues --- 0.24004 0.24114 0.24690 0.24757 0.24935 Eigenvalues --- 0.25065 0.25178 0.25957 0.26422 0.27269 Eigenvalues --- 0.27783 0.29115 0.29666 0.30509 0.31130 Eigenvalues --- 0.33004 0.33754 0.34322 0.34580 0.34603 Eigenvalues --- 0.34705 0.34766 0.34869 0.35333 0.35437 Eigenvalues --- 0.35485 0.35508 0.35553 0.35576 0.35672 Eigenvalues --- 0.35863 0.36003 0.36230 0.37144 0.38499 Eigenvalues --- 0.38651 0.39536 0.40312 0.42387 0.42562 Eigenvalues --- 0.42877 0.44494 0.44936 0.45827 0.46045 Eigenvalues --- 0.46424 0.46877 0.47128 0.47189 0.47784 Eigenvalues --- 0.48065 0.49080 0.49519 0.50368 0.52345 Eigenvalues --- 0.52728 0.53183 0.54551 0.55485 0.59831 Eigenvalues --- 0.63232 0.67205 1.28087 Eigenvalue 1 is 6.35D-07 Eigenvector: D16 D14 D15 D13 D64 1 0.34036 0.33545 0.32994 0.19112 0.17948 D66 D31 D32 D34 D35 1 0.17267 0.17050 0.16891 0.16777 0.16618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-3.86523858D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06138 1.05220 0.00626 -0.03092 -0.08891 Iteration 1 RMS(Cart)= 0.00012394 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 3.27538 0.00000 0.00000 -0.00001 -0.00001 3.27537 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 -0.00001 -0.00001 1.84110 R7 2.55559 0.00000 0.00000 0.00001 0.00001 2.55559 R8 2.54012 0.00000 0.00000 0.00001 0.00001 2.54013 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73570 R10 2.49454 0.00000 0.00000 0.00000 -0.00001 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 -0.00001 -0.00001 2.46222 R14 2.60716 0.00000 0.00000 0.00003 0.00003 2.60718 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00000 2.93580 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 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 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 -0.00001 -0.00001 2.71257 R33 2.64609 0.00000 0.00000 0.00001 0.00001 2.64610 R34 2.64536 0.00000 0.00000 0.00001 0.00001 2.64537 R35 2.61840 0.00000 0.00000 -0.00001 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 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 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 -0.00001 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00001 0.00001 1.56334 A2 1.86062 0.00000 0.00000 -0.00002 -0.00002 1.86060 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00001 0.00001 2.11301 A5 2.25552 0.00000 0.00000 -0.00002 -0.00002 2.25550 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00001 0.00001 1.95767 A9 2.00893 0.00000 0.00000 0.00001 0.00001 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00003 0.00003 1.95452 A16 1.90063 0.00000 0.00000 -0.00001 -0.00001 1.90062 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 -0.00002 -0.00001 1.91786 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86964 0.00000 0.00000 -0.00001 0.00000 1.86964 A24 1.91501 0.00000 0.00000 -0.00002 -0.00002 1.91499 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00001 0.00001 1.92755 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00001 0.00000 1.91484 A31 1.90222 0.00000 0.00000 -0.00001 -0.00001 1.90221 A32 1.88994 0.00000 0.00000 -0.00001 0.00000 1.88994 A33 1.92285 0.00000 0.00000 -0.00001 -0.00001 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92878 0.00000 0.00000 0.00001 0.00001 1.92879 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 -0.00001 -0.00001 1.98476 A40 2.14640 0.00000 0.00000 0.00001 0.00001 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 -0.00001 -0.00001 2.10972 A44 2.24729 0.00000 0.00000 0.00001 0.00001 2.24730 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99293 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00002 0.00002 2.20846 A48 2.11336 0.00000 0.00000 0.00000 0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00001 0.00001 2.10030 A53 2.07645 0.00000 0.00000 0.00000 -0.00001 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 -0.00001 -0.00001 2.09920 A56 2.09600 0.00000 0.00000 0.00001 0.00001 2.09601 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A58 2.09285 0.00000 0.00000 -0.00001 -0.00001 2.09284 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00001 0.00001 2.09573 A62 2.09958 0.00000 0.00000 -0.00001 -0.00001 2.09957 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00001 0.00001 2.08527 A65 2.09157 0.00000 0.00000 -0.00001 -0.00001 2.09156 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11827 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00001 3.14150 A85 3.14189 0.00000 -0.00001 0.00000 -0.00001 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00001 0.00005 0.00006 3.12767 D3 0.00807 0.00000 0.00000 0.00001 0.00001 0.00808 D4 -3.11310 0.00000 0.00000 -0.00003 -0.00003 -3.11312 D5 1.26447 0.00000 0.00001 -0.00002 -0.00002 1.26445 D6 -0.84897 0.00000 0.00001 -0.00001 0.00000 -0.84897 D7 -2.95000 0.00000 0.00001 -0.00002 -0.00001 -2.95002 D8 0.00508 0.00000 0.00000 0.00005 0.00005 0.00513 D9 3.08667 0.00000 0.00000 -0.00001 -0.00001 3.08666 D10 -0.00609 0.00000 0.00000 -0.00007 -0.00007 -0.00615 D11 -3.14014 0.00000 0.00000 0.00002 0.00002 -3.14013 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00009 0.00009 0.06789 D14 -1.58260 0.00000 0.00000 0.00014 0.00014 -1.58246 D15 2.55897 0.00000 0.00000 0.00012 0.00013 2.55909 D16 0.51526 0.00000 0.00000 0.00013 0.00014 0.51540 D17 1.48600 0.00000 0.00000 0.00006 0.00006 1.48606 D18 -0.65562 0.00000 0.00000 0.00004 0.00005 -0.65557 D19 -2.69932 0.00000 0.00001 0.00005 0.00006 -2.69926 D20 -0.00262 0.00000 0.00000 -0.00002 -0.00002 -0.00264 D21 3.13199 0.00000 0.00000 -0.00003 -0.00003 3.13196 D22 -0.00086 0.00000 0.00000 -0.00002 -0.00002 -0.00088 D23 -3.13534 0.00000 0.00000 -0.00001 -0.00001 -3.13535 D24 0.00412 0.00000 0.00000 0.00005 0.00005 0.00417 D25 3.13783 0.00000 0.00000 -0.00004 -0.00004 3.13779 D26 -0.00853 0.00000 0.00000 -0.00001 -0.00001 -0.00854 D27 -3.13582 0.00000 -0.00001 -0.00006 -0.00007 -3.13590 D28 0.01515 0.00000 0.00000 0.00002 0.00002 0.01517 D29 -3.13630 0.00000 0.00000 0.00001 0.00001 -3.13629 D30 0.95272 0.00000 0.00000 0.00009 0.00009 0.95281 D31 3.07485 0.00000 0.00000 0.00009 0.00009 3.07494 D32 -1.09202 0.00000 0.00000 0.00009 0.00010 -1.09193 D33 3.07681 0.00000 0.00000 0.00010 0.00009 3.07690 D34 -1.08424 0.00000 0.00000 0.00010 0.00010 -1.08415 D35 1.03207 0.00000 0.00000 0.00010 0.00010 1.03216 D36 -1.11123 0.00000 0.00000 0.00008 0.00008 -1.11114 D37 1.01091 0.00000 0.00000 0.00008 0.00008 1.01099 D38 3.12722 0.00000 0.00000 0.00008 0.00008 3.12730 D39 -1.04233 0.00000 0.00000 -0.00001 -0.00001 -1.04234 D40 1.08946 0.00000 0.00000 0.00000 -0.00001 1.08946 D41 -3.13060 0.00000 0.00000 -0.00001 -0.00001 -3.13060 D42 3.12829 0.00000 0.00000 -0.00001 -0.00001 3.12828 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 -0.00001 0.00000 1.04002 D45 1.02372 0.00000 0.00000 -0.00001 -0.00001 1.02372 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 -0.00001 -0.00001 -0.02880 D49 -3.13850 0.00000 0.00001 0.00001 0.00001 -3.13849 D50 2.04345 0.00000 0.00000 -0.00001 -0.00001 2.04344 D51 -1.06626 0.00000 0.00000 0.00001 0.00002 -1.06624 D52 -2.13104 0.00000 0.00000 -0.00003 -0.00003 -2.13107 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00706 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 -0.00001 -0.00001 -1.13154 D58 0.96493 0.00000 0.00000 -0.00002 -0.00001 0.96492 D59 3.05544 0.00000 0.00000 -0.00001 -0.00001 3.05543 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 -0.00001 -0.00001 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36970 0.00000 -0.00001 0.00003 0.00002 2.36972 D64 -0.78749 0.00000 0.00000 0.00009 0.00008 -0.78741 D65 -1.76454 0.00000 -0.00001 0.00003 0.00002 -1.76452 D66 1.36145 0.00000 0.00000 0.00009 0.00009 1.36154 D67 0.30967 0.00000 -0.00001 0.00002 0.00002 0.30969 D68 -2.84752 0.00000 0.00000 0.00008 0.00008 -2.84744 D69 -0.01466 0.00000 0.00000 -0.00002 -0.00002 -0.01468 D70 3.13763 0.00000 0.00000 -0.00001 -0.00001 3.13762 D71 3.10445 0.00000 0.00000 0.00002 0.00002 3.10447 D72 -0.02644 0.00000 0.00000 0.00003 0.00003 -0.02641 D73 2.83194 0.00000 0.00001 0.00010 0.00012 2.83205 D74 -0.30744 0.00000 0.00001 0.00011 0.00012 -0.30732 D75 -0.32084 0.00000 0.00002 0.00009 0.00011 -0.32074 D76 2.82297 0.00000 0.00002 0.00010 0.00011 2.82308 D77 3.13259 0.00000 0.00000 -0.00001 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 -0.00002 -0.00001 -0.02755 D79 -0.01121 0.00000 0.00000 -0.00001 -0.00001 -0.01122 D80 3.11185 0.00000 0.00000 -0.00002 -0.00002 3.11183 D81 -3.13624 0.00000 0.00000 0.00002 0.00002 -3.13622 D82 -0.00115 0.00000 -0.00001 0.00002 0.00001 -0.00114 D83 0.00753 0.00000 0.00000 0.00002 0.00002 0.00756 D84 -3.14057 0.00000 -0.00001 0.00002 0.00002 -3.14056 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13921 0.00000 0.00000 0.00000 -0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00001 0.00000 0.01591 D89 3.13797 0.00000 0.00000 0.00002 0.00002 3.13799 D90 0.00040 0.00000 0.00000 0.00002 0.00002 0.00042 D91 0.00602 0.00000 0.00000 0.00002 0.00001 0.00604 D92 -3.13155 0.00000 0.00000 0.00001 0.00001 -3.13154 D93 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D94 0.00318 0.00000 0.00000 -0.00001 -0.00001 0.00317 D95 -0.00401 0.00000 0.00000 -0.00001 -0.00001 -0.00402 D96 3.14075 0.00000 0.00000 -0.00001 -0.00001 3.14074 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 D98 -3.13507 0.00000 0.00000 -0.00001 -0.00001 -3.13508 D99 3.13840 0.00000 0.00000 -0.00001 -0.00001 3.13839 D100 0.00334 0.00000 0.00000 -0.00001 0.00000 0.00334 D101 -3.10966 0.00000 0.00000 0.00004 0.00004 -3.10962 D102 0.02720 0.00000 0.00000 0.00002 0.00003 0.02723 D103 0.00176 0.00000 0.00000 0.00002 0.00002 0.00178 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02213 0.00000 0.00000 -0.00001 -0.00002 -0.02215 D106 3.10873 0.00000 0.00000 -0.00004 -0.00004 3.10869 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 -0.00002 -0.00002 -0.00195 D109 3.13917 0.00000 0.00000 -0.00001 -0.00001 3.13915 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00002 0.00002 -3.13725 D113 -3.14042 0.00000 0.00000 -0.00001 0.00000 -3.14043 D114 0.00063 0.00000 0.00000 0.00001 0.00001 0.00064 D115 -0.00083 0.00000 0.00000 -0.00002 -0.00002 -0.00085 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00002 0.00002 0.00071 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00011 D121 3.13176 0.00000 0.00000 -0.00003 -0.00002 3.13174 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 -0.00002 -0.00002 -0.00875 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000587 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-9.685852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992956 7.927635 6.677256 2 9 0 -2.006886 10.812393 2.835691 3 9 0 2.412172 9.469359 0.000000 4 8 0 1.072956 8.393281 4.471256 5 7 0 1.117252 11.169686 5.084402 6 7 0 2.151976 10.906461 5.914427 7 7 0 2.699425 12.551056 4.462223 8 7 0 -0.511454 7.358142 6.486229 9 7 0 3.789875 4.281962 11.978513 10 6 0 3.071565 11.759380 5.502816 11 6 0 1.463824 12.145443 4.227314 12 6 0 -0.104835 10.396039 5.145376 13 6 0 -0.064477 9.168938 4.193467 14 6 0 -1.365246 8.319441 4.372181 15 6 0 -1.373912 7.104275 3.433499 16 6 0 -1.499456 7.859259 5.800360 17 6 0 -2.209322 7.235616 8.040554 18 6 0 -0.891003 7.007071 7.765354 19 6 0 2.997895 4.744306 11.268386 20 6 0 0.109653 6.428973 8.681412 21 6 0 -0.108444 6.398381 10.064239 22 6 0 0.832804 5.843566 10.916362 23 6 0 2.017529 5.316222 10.389609 24 6 0 2.251322 5.349048 9.010527 25 6 0 1.300620 5.902701 8.167348 26 6 0 0.062515 9.652320 2.751403 27 6 0 1.188037 9.325353 1.997198 28 6 0 1.313380 9.799626 0.701654 29 6 0 0.353131 10.600304 0.105897 30 6 0 -0.775417 10.932635 0.846934 31 6 0 -0.899147 10.457753 2.141343 32 1 0 4.042734 11.816712 5.973725 33 1 0 0.794151 12.524944 3.469058 34 1 0 0.904538 7.946309 5.320403 35 1 0 -2.219806 8.957096 4.135899 36 1 0 -2.757844 7.022037 8.945778 37 1 0 -1.011648 6.825428 10.485870 38 1 0 0.658194 5.825361 11.985912 39 1 0 3.170068 4.940631 8.605411 40 1 0 1.475466 5.924430 7.098198 41 1 0 1.961298 8.705263 2.430194 42 1 0 0.485678 10.953879 -0.909315 43 1 0 -1.558695 11.555970 0.432621 44 1 0 -0.946215 11.045041 4.900873 45 1 0 -0.210127 10.061299 6.177676 46 1 0 -0.494786 6.482284 3.614596 47 1 0 -2.270561 6.502982 3.599897 48 1 0 -1.365184 7.426715 2.389933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904261 0.000000 3 F 8.728005 5.419682 0.000000 4 O 4.649182 4.244125 4.789946 0.000000 5 N 5.471918 3.865824 5.515349 2.843648 0.000000 6 N 5.993799 5.175286 6.092078 3.092426 1.352361 7 N 7.660652 5.274269 5.430543 4.464591 2.190562 8 N 2.553167 5.243528 7.421321 2.764414 4.375577 9 N 9.348853 12.642790 13.126002 8.980173 10.105069 10 C 7.269112 5.813863 5.996664 4.048355 2.083782 11 C 6.607193 3.969819 5.092246 3.780345 1.344178 12 C 4.096452 3.020892 5.802495 2.419229 1.447668 13 C 4.035595 2.883999 4.879468 1.404479 2.488623 14 C 2.848916 2.997884 5.891278 2.441330 3.846290 15 C 3.717685 3.808958 5.631782 2.953919 5.045686 16 C 1.733252 4.215180 7.178958 2.944316 4.280033 17 C 1.718009 6.318616 9.539304 4.985321 5.939851 18 C 2.539607 6.326709 8.790595 4.077964 5.343029 19 C 8.191602 11.531688 12.232977 7.951187 9.113944 20 C 3.986077 7.607007 9.482218 4.744668 6.035569 21 C 4.704325 8.679831 10.820042 6.054484 7.004745 22 C 6.078635 9.902036 11.610674 6.935280 7.903178 23 C 6.760621 10.171798 11.195904 6.737018 7.951022 24 C 6.292513 9.279497 9.909210 5.591143 7.111989 25 C 4.975493 7.966883 8.981212 4.462725 6.105679 26 C 5.265241 2.373877 3.622786 2.358827 2.976198 27 C 6.429406 3.622415 2.346922 2.646312 3.596861 28 C 7.599783 4.074798 1.344894 4.030573 4.596087 29 C 7.843610 3.614753 2.351574 4.944235 5.068885 30 C 6.923883 2.342249 3.608213 4.795885 4.646991 31 C 5.600003 1.354612 4.065355 3.685068 3.637899 32 H 8.069746 6.888673 6.622250 4.774608 3.125377 33 H 6.765350 3.343620 4.897852 4.260607 2.133180 34 H 4.126967 4.781696 5.735794 0.974268 3.238998 35 H 2.848868 2.275522 6.230834 3.357474 4.114751 36 H 2.453890 7.229377 10.618164 6.047866 6.865099 37 H 4.432378 8.683986 11.343121 6.555861 7.251251 38 H 6.777336 10.756379 12.649793 7.952125 8.740903 39 H 7.114973 9.724613 9.753814 5.780131 7.443970 40 H 4.914958 7.361244 7.989265 3.627405 5.629956 41 H 6.571672 4.511198 2.587078 2.247759 3.718954 42 H 8.877787 4.500885 2.596542 5.987663 6.030764 43 H 7.363245 2.555098 4.506539 5.765306 5.380425 44 H 4.130726 2.333264 6.146552 3.360573 2.075360 45 H 3.542066 3.867990 6.737249 2.709327 2.045900 46 H 4.208299 4.652202 5.517094 2.616025 5.170178 47 H 3.467222 4.384582 6.609587 3.938477 5.954760 48 H 4.613209 3.474665 4.914529 3.348236 5.237603 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473409 6.432162 0.000000 9 N 9.129066 11.227717 7.624270 0.000000 10 C 1.320052 1.359439 5.759863 9.917782 0.000000 11 C 2.203402 1.321520 5.650016 11.283880 2.088249 12 C 2.438271 3.602037 3.345452 9.962052 3.475051 13 C 3.300508 4.376083 2.955593 9.967221 4.273119 14 C 4.630555 5.868238 2.474320 10.036573 5.726850 15 C 5.748348 6.878791 3.182365 10.375328 6.761238 16 C 4.757247 6.436938 1.302951 8.885024 6.016120 17 C 6.084114 8.071812 2.305145 7.760281 7.402184 18 C 5.281183 7.384959 1.379663 6.862036 6.588282 19 C 8.206863 10.361384 6.482028 1.159860 9.080665 20 C 5.645812 7.873270 2.463322 5.387445 6.876746 21 C 6.530943 8.781920 3.726353 4.831208 7.723946 22 C 7.238265 9.493715 4.871042 3.508709 8.325586 23 C 7.162130 9.377724 5.079524 2.595288 8.155122 24 C 6.362432 8.529759 4.247525 3.509239 7.353175 25 C 5.553204 7.738555 2.868463 4.831994 6.673580 26 C 3.992923 4.275847 4.420590 11.308117 4.589592 27 C 4.332870 4.331951 5.187446 11.481812 4.664925 28 C 5.394565 4.861416 6.538515 12.796297 5.475675 29 C 6.088398 5.318656 7.208867 13.881343 6.153055 30 C 5.852333 5.269168 6.681940 13.747196 6.095902 31 C 4.873074 4.766353 5.351255 12.525862 5.362862 32 H 2.099295 2.151367 6.393914 9.638147 1.080838 33 H 3.231564 2.148750 6.124033 12.220145 3.147837 34 H 3.266721 5.016153 1.926169 8.129147 4.389623 35 H 5.106434 6.100973 3.316500 10.930679 6.141650 36 H 6.955873 8.969622 3.347927 7.718686 8.263076 37 H 6.896480 9.101605 4.065846 5.634876 8.114637 38 H 8.056792 10.295995 5.827865 3.491355 9.114136 39 H 6.623371 8.677908 4.887627 3.492252 7.492071 40 H 5.165231 7.235925 2.525448 5.645500 6.256150 41 H 4.125713 4.411813 4.937677 10.680809 4.472284 42 H 7.024404 6.025369 8.283578 14.883827 6.960681 43 H 6.651401 5.946383 7.440742 14.656944 6.869320 44 H 3.262711 3.968777 4.036781 10.874869 4.124946 45 H 2.522525 4.196090 2.737346 9.113203 3.756118 46 H 5.645167 6.910242 3.002279 9.651676 6.643190 47 H 6.656314 7.875504 3.486642 10.576532 7.732344 48 H 6.074628 6.861071 4.184877 11.331592 6.938787 11 12 13 14 15 11 C 0.000000 12 C 2.522685 0.000000 13 C 3.346107 1.553556 0.000000 14 C 4.760558 2.549260 1.563836 0.000000 15 C 5.839201 3.921325 2.560275 1.535522 0.000000 16 C 5.443057 2.968034 2.521216 1.506478 2.487528 17 C 7.220748 4.774851 4.810215 3.917155 4.684028 18 C 6.668269 4.355164 4.256195 3.668903 4.359773 19 C 10.329903 8.891584 8.888755 8.909334 9.277263 20 C 7.372299 5.318569 5.261120 4.931397 5.495234 21 C 8.340889 6.338493 6.491831 6.137552 6.787224 22 C 9.211689 7.410025 7.553842 7.334009 7.902672 23 C 9.215136 7.603352 7.587512 7.528076 7.942700 24 C 8.348069 6.779601 6.569517 6.589162 6.879418 25 C 7.383924 5.594436 5.321985 5.229796 5.568324 26 C 3.218329 2.512415 1.526215 2.538107 3.003516 27 C 3.605882 3.567760 2.533151 3.629278 3.682354 28 C 4.237425 4.702521 3.806444 4.778991 4.685022 29 C 4.539512 5.064366 4.351027 5.133841 5.126190 30 C 4.232266 4.383402 3.849071 4.427645 4.658847 31 C 3.575361 3.107885 2.562993 3.125101 3.625035 32 H 3.131899 4.461704 5.200885 6.636422 7.615765 33 H 1.080479 2.854900 3.539038 4.812991 5.838272 34 H 4.374971 2.655306 1.924525 2.488026 3.075836 35 H 4.872684 2.750037 2.166480 1.092111 2.154495 36 H 8.144672 5.732836 5.869231 4.953825 5.683947 37 H 8.579047 6.487870 6.781114 6.303515 7.067173 38 H 10.039339 8.262340 8.510227 8.263393 8.883066 39 H 8.601647 7.242811 6.914196 7.064395 7.216495 40 H 6.851505 5.128953 4.619060 4.608351 4.789678 41 H 3.913050 3.807866 2.725415 3.871184 3.833198 42 H 5.362980 6.108942 5.433882 6.185497 6.094059 43 H 4.887002 5.066478 4.698358 5.102222 5.371871 44 H 2.733653 1.090370 2.190354 2.807845 4.226789 45 H 3.309031 1.090313 2.180506 2.761916 4.198678 46 H 6.023533 4.220525 2.781792 2.169512 1.092032 47 H 6.795341 4.715376 3.510905 2.171530 1.092347 48 H 5.800487 4.242385 2.824874 2.173998 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431319 0.000000 18 C 2.226576 1.365992 0.000000 19 C 7.734882 6.613670 5.702180 0.000000 20 C 3.596583 2.537522 1.474676 4.227586 0.000000 21 C 4.716963 3.034790 2.503552 3.719580 1.400254 22 C 5.972933 4.411644 3.775461 2.453551 2.420878 23 C 6.316441 5.202731 4.266760 1.435428 2.792157 24 C 5.538472 4.939366 3.764798 2.453774 2.421013 25 C 4.155861 3.756652 2.486854 3.720088 1.399868 26 C 3.866647 6.243142 5.748586 10.258852 6.749607 27 C 4.882222 7.240940 6.555034 10.498405 7.364146 28 C 6.137905 8.534813 7.909079 11.834259 8.745674 29 C 6.585766 8.991444 8.551402 12.879776 9.539326 30 C 5.874206 8.214146 7.955373 12.694091 9.079943 31 C 4.527797 6.848314 6.598240 11.451345 7.747338 32 H 6.812294 8.021622 7.119294 8.896294 7.199196 33 H 5.697738 7.608969 7.193388 11.234960 8.049723 34 H 2.452983 4.195287 3.175519 7.072019 3.772338 35 H 2.120043 4.267310 4.329118 9.790014 5.699077 36 H 3.489719 1.079779 2.208783 6.611437 2.940094 37 H 4.822941 2.753588 2.729241 4.584740 2.161148 38 H 6.859537 5.077137 4.648608 2.675392 3.403669 39 H 6.179900 5.875701 4.633375 2.675746 3.403980 40 H 3.778638 4.023047 2.686519 4.593577 2.150948 41 H 4.904137 7.143534 6.283583 9.740500 6.905636 42 H 7.650959 10.059258 9.629249 13.898432 10.611231 43 H 6.517806 8.773221 8.654898 13.585841 9.854544 44 H 3.356241 5.095562 4.951111 9.787772 6.059325 45 H 2.579479 3.930849 3.508935 8.029766 4.423205 46 H 2.771821 4.805856 4.202521 8.590686 5.103020 47 H 2.697431 4.501105 4.416823 9.468648 5.611835 48 H 3.440369 5.716521 5.412587 10.249815 6.538604 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407633 1.399691 0.000000 24 C 2.789248 2.426716 1.399143 0.000000 25 C 2.414406 2.789163 2.407563 1.386116 0.000000 26 C 8.005929 9.042483 8.998111 7.904787 6.702612 27 C 8.679008 9.581259 9.337759 8.131935 7.056768 28 C 10.062209 10.964563 10.698281 9.472315 8.421566 29 C 10.818400 11.820440 11.681030 10.510531 9.378283 30 C 10.293834 11.396420 11.419601 10.343203 9.121328 31 C 8.937336 10.064359 10.147720 9.121952 7.867668 32 H 7.957568 8.391173 8.115285 7.366274 6.877987 33 H 9.046870 10.005231 10.067589 9.182849 8.135389 34 H 5.091777 5.978414 5.818329 4.709204 3.526799 35 H 6.793386 8.061463 8.385694 7.534653 6.162411 36 H 2.942656 4.262012 5.272442 5.281556 4.281355 37 H 1.084398 2.133396 3.385688 3.873411 3.401993 38 H 2.146839 1.083862 2.157591 3.408496 3.873000 39 H 3.873223 3.408605 2.157029 1.083982 2.147630 40 H 3.395703 3.872716 3.390742 2.142433 1.083570 41 H 8.239185 9.026509 8.651072 7.392501 6.419173 42 H 11.896404 12.887298 12.719883 11.529740 10.419421 43 H 11.021434 12.176192 12.282729 11.252670 9.998056 44 H 6.996689 8.149010 8.469319 7.717372 6.493211 45 H 5.341598 6.429006 6.724476 6.024042 4.851298 46 H 6.461748 7.448909 7.319305 6.159659 4.928179 47 H 6.817141 7.974733 8.117654 7.145202 5.828832 48 H 7.844223 8.946368 8.938218 7.824838 6.542756 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825214 2.428907 1.384951 0.000000 30 C 2.443019 2.785968 2.380733 1.390396 0.000000 31 C 1.394880 2.378959 2.720499 2.394068 1.384311 32 H 5.559685 5.492626 6.269988 7.037346 7.090851 33 H 3.049966 3.543855 3.918608 3.899948 3.445944 34 H 3.196754 3.609131 4.993474 5.876973 5.634920 35 H 2.758470 4.040180 4.998730 5.055794 4.099549 36 H 7.296787 8.316130 9.604970 10.031234 9.209455 37 H 8.304645 9.118432 10.487254 11.129068 10.480174 38 H 10.013821 10.597410 11.981592 12.807338 12.337598 39 H 8.131809 8.174517 9.461845 10.592865 10.567163 40 H 5.898154 6.137516 7.480588 8.486207 8.320270 41 H 2.146035 1.081633 2.145992 3.402902 3.867494 42 H 3.908194 3.404882 2.147699 1.083162 2.162226 43 H 3.410125 3.868862 3.377268 2.162204 1.083386 44 H 2.752713 3.992955 4.928516 4.987774 4.059092 45 H 3.461350 4.469103 5.690024 6.121625 5.430984 46 H 3.332389 3.678438 4.770687 5.476132 5.248270 47 H 4.010177 4.743029 5.666773 5.989978 5.425504 48 H 2.668764 3.205933 3.956728 4.270959 3.875583 31 32 33 34 35 31 C 0.000000 32 H 6.399696 0.000000 33 H 2.983851 4.162720 0.000000 34 H 4.434755 5.025448 4.939997 0.000000 35 H 2.823891 7.125617 4.717855 3.490884 0.000000 36 H 7.845969 8.835716 8.537747 5.235520 5.212377 37 H 9.101514 8.415411 9.218516 5.622294 6.806305 38 H 10.990901 9.137713 10.836960 6.999151 8.928234 39 H 9.422384 7.414028 9.463029 4.995799 8.072130 40 H 7.124620 6.524898 7.563176 2.752182 5.623817 41 H 3.367017 5.154620 4.126916 3.169552 4.522663 42 H 3.386798 7.795728 4.661926 6.930390 6.063083 43 H 2.135606 7.883389 3.961659 6.556492 4.572250 44 H 2.821724 5.161018 2.696124 3.633653 2.562564 45 H 4.113868 4.605421 3.796674 2.539799 3.070330 46 H 4.258912 7.389905 6.180314 2.647877 3.061397 47 H 4.432648 8.586530 6.758226 3.889035 2.512479 48 H 3.076715 7.833340 5.640849 3.742896 2.474034 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726920 2.457364 0.000000 39 H 6.291919 4.957352 4.303492 0.000000 40 H 4.747548 4.298122 4.956561 2.472090 0.000000 41 H 8.219269 8.790114 10.064972 7.332591 5.455211 42 H 11.095165 12.212139 13.878701 11.571306 9.507645 43 H 9.719482 11.124077 13.085603 11.529025 9.238522 44 H 5.985634 7.000115 8.945221 8.242040 6.075643 45 H 4.836359 5.447369 7.241047 6.598550 4.560950 46 H 5.816723 6.899225 8.475839 6.380916 4.040863 47 H 5.393080 7.007529 8.908537 7.556227 5.158057 48 H 6.714341 8.125929 9.936861 8.085870 5.700343 41 42 43 44 45 41 H 0.000000 42 H 4.287896 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475763 5.984724 4.538882 0.000000 45 H 4.538452 7.176788 6.087555 1.771948 0.000000 46 H 3.518066 6.436011 6.082693 4.762043 4.411322 47 H 4.911912 6.909438 6.005920 4.906805 4.853036 48 H 3.563957 5.172196 4.573758 4.424097 4.756279 46 47 48 46 H 0.000000 47 H 1.775957 0.000000 48 H 1.774639 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319091 0.0729741 0.0655474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4803331532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4378767166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000081 -0.000041 0.000038 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3673 3474. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2965 2756. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000005630 0.000002663 0.000001335 2 9 -0.000001046 0.000001463 0.000002130 3 9 -0.000002454 -0.000000552 -0.000000350 4 8 -0.000002910 0.000001512 -0.000002909 5 7 0.000003942 -0.000006364 -0.000009663 6 7 -0.000003844 0.000002086 0.000001740 7 7 0.000002963 -0.000004642 -0.000004800 8 7 0.000003559 -0.000002654 0.000009055 9 7 0.000000486 -0.000003584 -0.000001541 10 6 0.000005178 -0.000000292 0.000000393 11 6 -0.000002041 0.000004162 0.000009233 12 6 0.000001498 0.000001425 0.000001796 13 6 0.000000304 0.000003487 0.000000134 14 6 -0.000001841 -0.000002244 -0.000004869 15 6 -0.000001107 0.000002715 0.000001952 16 6 0.000001232 0.000002252 0.000005934 17 6 0.000001607 0.000003323 0.000000728 18 6 0.000001954 0.000001397 -0.000011941 19 6 0.000002224 -0.000003346 0.000002651 20 6 0.000000987 -0.000000200 -0.000000202 21 6 0.000000049 0.000001196 -0.000004669 22 6 0.000001662 -0.000002280 0.000001199 23 6 -0.000001821 -0.000000925 -0.000002715 24 6 0.000000442 -0.000001812 -0.000001184 25 6 -0.000005252 0.000000501 -0.000002368 26 6 -0.000000857 0.000000244 0.000001121 27 6 0.000000236 0.000001275 -0.000003023 28 6 -0.000002280 0.000001788 -0.000000046 29 6 -0.000000479 -0.000002258 0.000001181 30 6 0.000001016 0.000001201 -0.000000195 31 6 -0.000000303 0.000003686 -0.000000632 32 1 0.000002506 -0.000002855 -0.000001496 33 1 0.000003196 -0.000001637 0.000000763 34 1 0.000000412 -0.000003299 0.000004653 35 1 0.000000235 0.000002259 0.000000578 36 1 0.000000338 0.000000643 0.000000894 37 1 0.000001013 -0.000000537 -0.000000792 38 1 0.000002066 -0.000001897 -0.000000802 39 1 -0.000001279 -0.000002305 -0.000000498 40 1 -0.000002461 -0.000001151 0.000000339 41 1 -0.000000471 -0.000001108 -0.000000266 42 1 -0.000000988 0.000000774 0.000000909 43 1 0.000000031 0.000001825 0.000001747 44 1 0.000002596 -0.000000148 0.000000284 45 1 0.000001031 0.000000521 0.000001415 46 1 -0.000001290 -0.000000228 -0.000000377 47 1 -0.000002657 0.000001623 0.000000988 48 1 -0.000001754 0.000002295 0.000002184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011941 RMS 0.000002777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010465 RMS 0.000001540 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= 1.96D-09 DEPred=-9.69D-11 R=-2.03D+01 Trust test=-2.03D+01 RLast= 5.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 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 0.00127 0.00280 0.00331 0.00444 Eigenvalues --- 0.00816 0.00875 0.01120 0.01424 0.01517 Eigenvalues --- 0.01834 0.01844 0.01931 0.01980 0.02110 Eigenvalues --- 0.02130 0.02150 0.02162 0.02172 0.02209 Eigenvalues --- 0.02217 0.02230 0.02243 0.02253 0.02258 Eigenvalues --- 0.02269 0.02293 0.02331 0.02431 0.02475 Eigenvalues --- 0.02656 0.03163 0.03264 0.04219 0.04536 Eigenvalues --- 0.04852 0.04965 0.05228 0.05420 0.05564 Eigenvalues --- 0.05625 0.06043 0.06604 0.06789 0.07188 Eigenvalues --- 0.07651 0.08378 0.08643 0.09443 0.11490 Eigenvalues --- 0.13919 0.15137 0.15185 0.15448 0.15747 Eigenvalues --- 0.15919 0.15957 0.15985 0.15996 0.16006 Eigenvalues --- 0.16019 0.16036 0.16169 0.16326 0.18546 Eigenvalues --- 0.18649 0.19325 0.20183 0.20975 0.21815 Eigenvalues --- 0.22123 0.22333 0.23020 0.23050 0.23406 Eigenvalues --- 0.23985 0.24211 0.24678 0.24827 0.24994 Eigenvalues --- 0.25132 0.25244 0.25741 0.26394 0.27103 Eigenvalues --- 0.27733 0.29024 0.29736 0.30425 0.31414 Eigenvalues --- 0.32854 0.33800 0.34404 0.34560 0.34696 Eigenvalues --- 0.34789 0.34833 0.34907 0.35290 0.35431 Eigenvalues --- 0.35501 0.35532 0.35562 0.35623 0.35674 Eigenvalues --- 0.35870 0.35980 0.36315 0.36549 0.38375 Eigenvalues --- 0.39118 0.39389 0.40318 0.42182 0.42442 Eigenvalues --- 0.42912 0.44227 0.45382 0.45921 0.45964 Eigenvalues --- 0.46551 0.46943 0.47144 0.47266 0.47902 Eigenvalues --- 0.48173 0.49273 0.49493 0.51189 0.52014 Eigenvalues --- 0.52504 0.53371 0.54686 0.55757 0.59859 Eigenvalues --- 0.63389 0.67090 1.28244 Eigenvalue 1 is 6.05D-07 Eigenvector: D76 D75 D74 D73 D18 1 0.30434 0.29618 0.28872 0.28056 -0.25135 D19 D63 D65 D67 D17 1 -0.24937 -0.24281 -0.22804 -0.22468 -0.21937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-1.18963324D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01078 -0.08277 0.81917 0.00517 0.24766 Iteration 1 RMS(Cart)= 0.00012251 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 3.27537 0.00000 0.00001 0.00000 0.00001 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84110 0.00001 0.00001 0.00000 0.00001 1.84111 R7 2.55559 0.00000 -0.00001 0.00000 -0.00001 2.55559 R8 2.54013 0.00000 -0.00001 0.00000 -0.00001 2.54012 R9 2.73570 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46222 0.00000 0.00001 0.00000 0.00001 2.46223 R14 2.60718 -0.00001 -0.00003 0.00000 -0.00002 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 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 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71257 0.00001 0.00001 0.00000 0.00001 2.71258 R33 2.64610 0.00000 -0.00001 0.00000 -0.00001 2.64609 R34 2.64537 0.00000 -0.00001 0.00000 -0.00001 2.64536 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61938 0.00000 0.00001 0.00000 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00001 0.00000 0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 -0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 -0.00001 -0.00001 0.00000 -0.00001 1.56333 A2 1.86060 0.00000 0.00002 0.00000 0.00002 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11301 0.00000 -0.00001 0.00000 -0.00001 2.11300 A5 2.25550 0.00000 0.00002 0.00000 0.00002 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 -0.00001 0.00000 -0.00001 1.95766 A9 2.00894 0.00000 -0.00001 0.00000 -0.00001 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95452 0.00000 -0.00003 0.00000 -0.00003 1.95449 A16 1.90062 0.00000 0.00001 0.00000 0.00001 1.90063 A17 1.86029 0.00000 0.00000 0.00000 -0.00001 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91786 0.00000 0.00002 0.00000 0.00002 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 -0.00001 1.91353 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86964 0.00000 0.00001 0.00000 0.00001 1.86964 A24 1.91499 0.00000 0.00002 0.00000 0.00002 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 -0.00001 1.88489 A30 1.91484 0.00000 -0.00001 0.00000 -0.00001 1.91483 A31 1.90221 0.00000 0.00001 0.00000 0.00001 1.90222 A32 1.88994 0.00000 0.00001 0.00000 0.00001 1.88995 A33 1.92285 0.00000 0.00001 0.00000 0.00001 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92879 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98476 0.00000 0.00001 0.00000 0.00001 1.98478 A40 2.14640 0.00000 -0.00001 0.00000 -0.00001 2.14640 A41 2.15192 0.00000 0.00000 0.00000 -0.00001 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00000 2.10973 A44 2.24730 0.00000 -0.00001 0.00000 0.00000 2.24729 A45 1.99293 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08175 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20846 0.00000 -0.00002 0.00000 -0.00002 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10030 0.00000 -0.00001 0.00000 -0.00001 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09920 0.00000 0.00001 0.00000 0.00001 2.09921 A56 2.09601 0.00000 -0.00001 0.00000 -0.00001 2.09600 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09284 0.00000 0.00001 0.00000 0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 -0.00001 0.00000 -0.00001 2.09572 A62 2.09957 0.00000 0.00001 0.00000 0.00001 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 -0.00001 0.00000 -0.00001 2.08527 A65 2.09156 0.00000 0.00001 0.00000 0.00001 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12767 0.00000 -0.00005 0.00000 -0.00005 3.12762 D3 0.00808 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11312 0.00000 0.00003 0.00000 0.00003 -3.11310 D5 1.26445 0.00000 0.00002 0.00001 0.00003 1.26448 D6 -0.84897 0.00000 0.00001 0.00001 0.00002 -0.84895 D7 -2.95002 0.00000 0.00002 0.00001 0.00003 -2.94999 D8 0.00513 0.00000 -0.00005 0.00000 -0.00006 0.00507 D9 3.08666 0.00000 0.00001 0.00000 0.00001 3.08667 D10 -0.00615 0.00000 0.00007 0.00001 0.00008 -0.00608 D11 -3.14013 0.00000 -0.00002 0.00000 -0.00001 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06789 0.00000 -0.00009 0.00000 -0.00009 0.06781 D14 -1.58246 0.00000 -0.00013 -0.00002 -0.00015 -1.58261 D15 2.55909 0.00000 -0.00012 -0.00002 -0.00014 2.55895 D16 0.51540 0.00000 -0.00013 -0.00002 -0.00015 0.51525 D17 1.48606 0.00000 -0.00005 -0.00002 -0.00007 1.48599 D18 -0.65557 0.00000 -0.00004 -0.00002 -0.00006 -0.65564 D19 -2.69926 0.00000 -0.00005 -0.00002 -0.00007 -2.69934 D20 -0.00264 0.00000 0.00002 0.00000 0.00002 -0.00262 D21 3.13196 0.00000 0.00003 0.00000 0.00003 3.13199 D22 -0.00088 0.00000 0.00002 0.00000 0.00002 -0.00085 D23 -3.13535 0.00000 0.00001 0.00000 0.00001 -3.13534 D24 0.00417 0.00000 -0.00005 0.00000 -0.00006 0.00411 D25 3.13779 0.00000 0.00004 0.00000 0.00004 3.13783 D26 -0.00854 0.00000 0.00001 0.00000 0.00001 -0.00853 D27 -3.13590 0.00000 0.00006 0.00000 0.00006 -3.13583 D28 0.01517 0.00000 -0.00002 0.00000 -0.00002 0.01515 D29 -3.13629 0.00000 -0.00001 0.00000 -0.00001 -3.13630 D30 0.95281 0.00000 -0.00009 -0.00001 -0.00010 0.95272 D31 3.07494 0.00000 -0.00009 -0.00001 -0.00010 3.07485 D32 -1.09193 0.00000 -0.00009 -0.00001 -0.00010 -1.09203 D33 3.07690 0.00000 -0.00009 0.00000 -0.00010 3.07681 D34 -1.08415 0.00000 -0.00010 0.00000 -0.00010 -1.08425 D35 1.03216 0.00000 -0.00010 0.00000 -0.00010 1.03206 D36 -1.11114 0.00000 -0.00008 0.00000 -0.00008 -1.11123 D37 1.01099 0.00000 -0.00008 0.00000 -0.00009 1.01090 D38 3.12730 0.00000 -0.00008 0.00000 -0.00009 3.12722 D39 -1.04234 0.00000 0.00001 0.00000 0.00001 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00001 0.00000 0.00000 -3.13060 D42 3.12828 0.00000 0.00001 0.00000 0.00001 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00001 0.00000 0.00000 1.04003 D45 1.02372 0.00000 0.00001 0.00000 0.00001 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02880 0.00000 0.00002 0.00000 0.00001 -0.02879 D49 -3.13849 0.00000 -0.00001 0.00000 0.00000 -3.13849 D50 2.04344 0.00000 0.00001 0.00000 0.00001 2.04345 D51 -1.06624 0.00000 -0.00001 0.00000 -0.00001 -1.06625 D52 -2.13107 0.00000 0.00003 0.00000 0.00002 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00001 0.00000 0.00000 -1.13154 D58 0.96492 0.00000 0.00002 0.00000 0.00001 0.96493 D59 3.05543 0.00000 0.00001 0.00000 0.00001 3.05543 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00001 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36972 0.00000 -0.00003 -0.00001 -0.00004 2.36968 D64 -0.78741 0.00000 -0.00009 -0.00001 -0.00010 -0.78750 D65 -1.76452 0.00000 -0.00004 -0.00001 -0.00004 -1.76456 D66 1.36154 0.00000 -0.00009 -0.00001 -0.00010 1.36144 D67 0.30969 0.00000 -0.00003 -0.00001 -0.00004 0.30965 D68 -2.84744 0.00000 -0.00008 -0.00001 -0.00009 -2.84753 D69 -0.01468 0.00000 0.00002 0.00000 0.00002 -0.01466 D70 3.13762 0.00000 0.00001 0.00000 0.00001 3.13763 D71 3.10447 0.00000 -0.00002 0.00000 -0.00002 3.10445 D72 -0.02641 0.00000 -0.00003 0.00000 -0.00003 -0.02644 D73 2.83205 0.00000 -0.00009 0.00001 -0.00008 2.83197 D74 -0.30732 0.00000 -0.00010 0.00001 -0.00009 -0.30740 D75 -0.32074 0.00000 -0.00008 0.00001 -0.00007 -0.32081 D76 2.82308 0.00000 -0.00009 0.00001 -0.00007 2.82300 D77 3.13259 0.00000 0.00001 0.00000 0.00001 3.13260 D78 -0.02755 0.00000 0.00002 0.00000 0.00002 -0.02753 D79 -0.01122 0.00000 0.00001 0.00000 0.00002 -0.01120 D80 3.11183 0.00000 0.00002 0.00000 0.00002 3.11186 D81 -3.13622 0.00000 -0.00002 0.00000 -0.00002 -3.13624 D82 -0.00114 0.00000 -0.00002 0.00000 -0.00002 -0.00116 D83 0.00756 0.00000 -0.00003 0.00000 -0.00002 0.00753 D84 -3.14056 0.00000 -0.00002 0.00000 -0.00002 -3.14058 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01591 0.00000 -0.00001 0.00000 -0.00001 0.01590 D89 3.13799 0.00000 -0.00002 0.00000 -0.00002 3.13797 D90 0.00042 0.00000 -0.00002 0.00000 -0.00002 0.00040 D91 0.00604 0.00000 -0.00002 0.00000 -0.00002 0.00602 D92 -3.13154 0.00000 -0.00001 0.00000 -0.00001 -3.13155 D93 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D94 0.00317 0.00000 0.00001 0.00000 0.00002 0.00318 D95 -0.00402 0.00000 0.00001 0.00000 0.00001 -0.00401 D96 3.14074 0.00000 0.00001 0.00000 0.00001 3.14075 D97 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13508 0.00000 0.00001 0.00000 0.00001 -3.13507 D99 3.13839 0.00000 0.00001 0.00000 0.00001 3.13840 D100 0.00334 0.00000 0.00001 0.00000 0.00001 0.00335 D101 -3.10962 0.00000 -0.00004 0.00001 -0.00003 -3.10965 D102 0.02723 0.00000 -0.00002 0.00000 -0.00002 0.02721 D103 0.00178 0.00000 -0.00002 0.00000 -0.00001 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02215 0.00000 0.00001 0.00000 0.00001 -0.02214 D106 3.10869 0.00000 0.00004 -0.00001 0.00003 3.10872 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00195 0.00000 0.00002 0.00000 0.00001 -0.00194 D109 3.13915 0.00000 0.00001 0.00000 0.00001 3.13916 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13725 0.00000 -0.00002 0.00000 -0.00001 -3.13727 D113 -3.14043 0.00000 0.00001 0.00000 0.00000 -3.14042 D114 0.00064 0.00000 -0.00001 0.00000 -0.00001 0.00063 D115 -0.00085 0.00000 0.00002 0.00000 0.00002 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00071 0.00000 -0.00002 0.00000 -0.00002 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00001 0.00000 0.00000 0.00011 D121 3.13174 0.00000 0.00002 0.00000 0.00002 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00875 0.00000 0.00002 0.00000 0.00002 -0.00873 D124 -3.13977 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 0.000648 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-2.085712D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927713 6.677282 2 9 0 -2.006962 10.812358 2.835635 3 9 0 2.412119 9.469355 -0.000037 4 8 0 1.072977 8.393426 4.471291 5 7 0 1.117233 11.169747 5.084409 6 7 0 2.151815 10.906615 5.914634 7 7 0 2.699544 12.550978 4.462276 8 7 0 -0.511404 7.358181 6.486235 9 7 0 3.789839 4.281872 11.978532 10 6 0 3.071505 11.759436 5.503036 11 6 0 1.463948 12.145402 4.227271 12 6 0 -0.104890 10.396155 5.145334 13 6 0 -0.064484 9.169026 4.193466 14 6 0 -1.365213 8.319472 4.372189 15 6 0 -1.373810 7.104274 3.433556 16 6 0 -1.499408 7.859326 5.800384 17 6 0 -2.209271 7.235661 8.040560 18 6 0 -0.890960 7.007089 7.765338 19 6 0 2.997875 4.744219 11.268388 20 6 0 0.109674 6.428946 8.681390 21 6 0 -0.108395 6.398415 10.064218 22 6 0 0.832835 5.843570 10.916347 23 6 0 2.017520 5.316139 10.389591 24 6 0 2.251279 5.348891 9.010501 25 6 0 1.300586 5.902566 8.167319 26 6 0 0.062491 9.652369 2.751386 27 6 0 1.188021 9.325413 1.997185 28 6 0 1.313325 9.799620 0.701615 29 6 0 0.353034 10.600217 0.105825 30 6 0 -0.775513 10.932553 0.846860 31 6 0 -0.899209 10.457738 2.141297 32 1 0 4.042612 11.816785 5.974069 33 1 0 0.794407 12.524808 3.468854 34 1 0 0.904577 7.946442 5.320442 35 1 0 -2.219798 8.957082 4.135877 36 1 0 -2.757790 7.022048 8.945778 37 1 0 -1.011568 6.825528 10.485846 38 1 0 0.658253 5.825408 11.985901 39 1 0 3.169989 4.940396 8.605386 40 1 0 1.475394 5.924233 7.098163 41 1 0 1.961310 8.705371 2.430204 42 1 0 0.485553 10.953740 -0.909407 43 1 0 -1.558820 11.555835 0.432525 44 1 0 -0.946233 11.045167 4.900744 45 1 0 -0.210258 10.061462 6.177643 46 1 0 -0.494657 6.482324 3.614676 47 1 0 -2.270436 6.502947 3.599963 48 1 0 -1.365087 7.426689 2.389984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904234 0.000000 3 F 8.727977 5.419683 0.000000 4 O 4.649162 4.244128 4.789959 0.000000 5 N 5.471864 3.865915 5.515401 2.843560 0.000000 6 N 5.993636 5.175378 6.092357 3.092451 1.352358 7 N 7.660604 5.274463 5.430585 4.464420 2.190561 8 N 2.553182 5.243559 7.421305 2.764415 4.375569 9 N 9.348855 12.642891 13.126089 8.980249 10.105176 10 C 7.268980 5.814018 5.996922 4.048288 2.083785 11 C 6.607196 3.969997 5.092189 3.780176 1.344173 12 C 4.096429 3.020896 5.802511 2.419220 1.447667 13 C 4.035576 2.884001 4.879470 1.404478 2.488597 14 C 2.848916 2.997886 5.891250 2.441323 3.846279 15 C 3.717700 3.808973 5.631734 2.953908 5.045659 16 C 1.733255 4.215180 7.178936 2.944301 4.279990 17 C 1.718008 6.318618 9.539279 4.985303 5.939823 18 C 2.539608 6.326729 8.790571 4.077955 5.343027 19 C 8.191605 11.531783 12.233047 7.951256 9.114046 20 C 3.986073 7.607056 9.482221 4.744688 6.035614 21 C 4.704308 8.679854 10.820023 6.054464 7.004732 22 C 6.078622 9.902081 11.610681 6.935285 7.903199 23 C 6.760618 10.171878 11.195949 6.737071 7.951113 24 C 6.292515 9.279604 9.909283 5.591244 7.112146 25 C 4.975493 7.966980 8.981269 4.462825 6.105829 26 C 5.265222 2.373881 3.622785 2.358833 2.976224 27 C 6.429389 3.622419 2.346920 2.646325 3.596878 28 C 7.599756 4.074799 1.344893 4.030585 4.596149 29 C 7.843574 3.614754 2.351571 4.944243 5.068989 30 C 6.923852 2.342252 3.608210 4.795893 4.647103 31 C 5.599979 1.354613 4.065354 3.685075 3.637981 32 H 8.069570 6.888830 6.622603 4.774564 3.125380 33 H 6.765431 3.343818 4.897549 4.260376 2.133172 34 H 4.126956 4.781715 5.735804 0.974274 3.238924 35 H 2.848867 2.275517 6.230800 3.357466 4.114775 36 H 2.453892 7.229387 10.618139 6.047849 6.865084 37 H 4.432345 8.683970 11.343068 6.555799 7.251176 38 H 6.777323 10.756412 12.649787 7.952111 8.740894 39 H 7.114982 9.724750 9.753930 5.780277 7.444185 40 H 4.914958 7.361366 7.989355 3.627576 5.630178 41 H 6.571659 4.511202 2.587078 2.247773 3.718926 42 H 8.877747 4.500885 2.596537 5.987670 6.030880 43 H 7.363210 2.555098 4.506536 5.765312 5.380552 44 H 4.130798 2.333242 6.146492 3.360561 2.075366 45 H 3.541987 3.867946 6.737298 2.709368 2.045896 46 H 4.208321 4.652221 5.517051 2.616022 5.170129 47 H 3.467249 4.384591 6.609531 3.938468 5.954738 48 H 4.613215 3.474675 4.914465 3.348219 5.237587 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473348 6.432087 0.000000 9 N 9.129140 11.227687 7.624283 0.000000 10 C 1.320055 1.359439 5.759770 9.917762 0.000000 11 C 2.203395 1.321521 5.649993 11.283923 2.088249 12 C 2.438259 3.602038 3.345528 9.962227 3.475049 13 C 3.300548 4.376038 2.955620 9.967313 4.273128 14 C 4.630544 5.868221 2.474321 10.036594 5.726834 15 C 5.748355 6.878740 3.182305 10.375252 6.761221 16 C 4.757147 6.436872 1.302955 8.885034 6.016021 17 C 6.083958 8.071752 2.305144 7.760272 7.402038 18 C 5.281088 7.384893 1.379649 6.862047 6.588166 19 C 8.206926 10.361354 6.482038 1.159860 9.080638 20 C 5.645777 7.873222 2.463315 5.387456 6.876663 21 C 6.530809 8.781817 3.726329 4.831209 7.723774 22 C 7.238181 9.493627 4.871028 3.508705 8.325446 23 C 7.162171 9.377692 5.079525 2.595295 8.155082 24 C 6.362592 8.529792 4.247537 3.509260 7.353241 25 C 5.553349 7.738592 2.868477 4.832016 6.673641 26 C 3.993062 4.275878 4.420605 11.308208 4.589714 27 C 4.333071 4.331934 5.187448 11.481901 4.665080 28 C 5.394819 4.861497 6.538509 12.796387 5.475922 29 C 6.088658 5.318857 7.208861 13.881436 6.153353 30 C 5.852543 5.269398 6.681949 13.747295 6.096167 31 C 4.873224 4.766511 5.351275 12.525961 5.363047 32 H 2.099299 2.151369 6.393788 9.638069 1.080838 33 H 3.231555 2.148749 6.124032 12.220198 3.147835 34 H 3.266695 5.015986 1.926169 8.129205 4.389515 35 H 5.106433 6.101029 3.316517 10.930717 6.141677 36 H 6.955711 8.969579 3.347923 7.718653 8.262928 37 H 6.896248 9.101457 4.065805 5.634874 8.114390 38 H 8.056654 10.295878 5.827848 3.491331 9.113946 39 H 6.623639 8.677997 4.887651 3.492275 7.492234 40 H 5.165503 7.236034 2.525476 5.645530 6.256324 41 H 4.125896 4.411689 4.937674 10.680891 4.472375 42 H 7.024684 6.025604 8.283568 14.883921 6.961014 43 H 6.651603 5.946669 7.440752 14.657045 6.869603 44 H 3.262679 3.968805 4.036921 10.875092 4.124943 45 H 2.522468 4.196084 2.737452 9.113438 3.756085 46 H 5.645172 6.910131 3.002209 9.651579 6.643141 47 H 6.656298 7.875466 3.486573 10.576414 7.732315 48 H 6.074672 6.861046 4.184823 11.331521 6.938813 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346052 1.553554 0.000000 14 C 4.760557 2.549271 1.563835 0.000000 15 C 5.839164 3.921329 2.560274 1.535517 0.000000 16 C 5.443033 2.968041 2.521211 1.506480 2.487520 17 C 7.220753 4.774880 4.810212 3.917145 4.683988 18 C 6.668267 4.355238 4.256208 3.668886 4.359694 19 C 10.329946 8.891756 8.888841 8.909351 9.277181 20 C 7.372321 5.318691 5.261163 4.931389 5.495140 21 C 8.340868 6.338561 6.491837 6.137528 6.787135 22 C 9.211685 7.410125 7.553871 7.333997 7.902583 23 C 9.215176 7.603513 7.587584 7.528082 7.942605 24 C 8.348158 6.779817 6.569628 6.589180 6.879314 25 C 7.384015 5.594649 5.322094 5.229811 5.568214 26 C 3.218312 2.512413 1.526217 2.538101 3.003515 27 C 3.605795 3.567765 2.533155 3.629265 3.682336 28 C 4.237408 4.702534 3.806446 4.778967 4.684986 29 C 4.539608 5.064383 4.351027 5.133812 5.126148 30 C 4.232418 4.383416 3.849073 4.427628 4.658828 31 C 3.575473 3.107889 2.562995 3.125096 3.625038 32 H 3.131901 4.461700 5.200905 6.636399 7.615747 33 H 1.080477 2.854905 3.538930 4.812985 5.838202 34 H 4.374836 2.655330 1.924543 2.488027 3.075814 35 H 4.872754 2.750049 2.166476 1.092111 2.154495 36 H 8.144700 5.732875 5.869231 4.953816 5.683903 37 H 8.578986 6.487874 6.781076 6.303470 7.067087 38 H 10.039314 8.262414 8.510239 8.263376 8.882983 39 H 8.601778 7.243072 6.914344 7.064429 7.216391 40 H 6.851650 5.129222 4.619218 4.608379 4.789552 41 H 3.912880 3.807868 2.725419 3.871173 3.833178 42 H 5.363094 6.108962 5.433881 6.185464 6.094010 43 H 4.887209 5.066491 4.698359 5.102204 5.371854 44 H 2.733689 1.090367 2.190349 2.807905 4.226832 45 H 3.309037 1.090314 2.180516 2.761904 4.198670 46 H 6.023442 4.220533 2.781800 2.169517 1.092033 47 H 6.795325 4.715382 3.510905 2.171526 1.092348 48 H 5.800458 4.242378 2.824863 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734890 6.613663 5.702191 0.000000 20 C 3.596572 2.537511 1.474676 4.227596 0.000000 21 C 4.716934 3.034775 2.503546 3.719583 1.400250 22 C 5.972915 4.411630 3.775461 2.453549 2.420880 23 C 6.316439 5.202718 4.266763 1.435435 2.792161 24 C 5.538482 4.939351 3.764799 2.453791 2.421013 25 C 4.155870 3.756635 2.486852 3.720107 1.399863 26 C 3.866641 6.243135 5.748590 10.258935 6.749639 27 C 4.882213 7.240928 6.555027 10.498482 7.364166 28 C 6.137887 8.534793 7.909064 11.834335 8.745687 29 C 6.585743 8.991421 8.551387 12.879857 9.539341 30 C 5.874193 8.214134 7.955372 12.694180 9.079972 31 C 4.527792 6.848310 6.598249 11.451436 7.747376 32 H 6.812168 8.021417 7.119126 8.896206 7.199055 33 H 5.697748 7.609051 7.193432 11.235016 8.049778 34 H 2.452973 4.195271 3.175508 7.072072 3.772352 35 H 2.120050 4.267312 4.329119 9.790049 5.699088 36 H 3.489708 1.079779 2.208781 6.611407 2.940071 37 H 4.822891 2.753566 2.729226 4.584741 2.161139 38 H 6.859515 5.077128 4.648611 2.675374 3.403673 39 H 6.179924 5.875688 4.633379 2.675760 3.403981 40 H 3.778659 4.023023 2.686509 4.593600 2.150938 41 H 4.904128 7.143520 6.283571 9.740570 6.905649 42 H 7.650932 10.059230 9.629229 13.898512 10.611242 43 H 6.517792 8.773208 8.654899 13.585931 9.854574 44 H 3.356328 5.095689 4.951266 9.787995 6.059515 45 H 2.579464 3.930861 3.509035 8.029999 4.423379 46 H 2.771818 4.805815 4.202431 8.590582 5.102907 47 H 2.697425 4.501057 4.416726 9.468526 5.611712 48 H 3.440355 5.716480 5.412512 10.249739 6.538517 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426713 1.399144 0.000000 25 C 2.414399 2.789162 2.407568 1.386120 0.000000 26 C 8.005931 9.042509 8.998177 7.904886 6.702703 27 C 8.679000 9.581275 9.337816 8.132025 7.056848 28 C 10.062198 10.964577 10.698335 9.472398 8.421634 29 C 10.818394 11.820460 11.681088 10.510614 9.378350 30 C 10.293840 11.396451 11.419669 10.343296 9.121407 31 C 8.937348 10.064395 10.147793 9.122053 7.867759 32 H 7.957318 8.390952 8.115185 7.366305 6.878011 33 H 9.046909 10.005277 10.067647 9.182925 8.135470 34 H 5.091750 5.978409 5.818368 4.709290 3.526891 35 H 6.793382 8.061470 8.385718 7.534688 6.162442 36 H 2.942638 4.261988 5.272409 5.281516 4.281314 37 H 1.084397 2.133401 3.385690 3.873405 3.401982 38 H 2.146847 1.083861 2.157584 3.408491 3.872999 39 H 3.873217 3.408600 2.157025 1.083981 2.147636 40 H 3.395692 3.872714 3.390748 2.142440 1.083569 41 H 8.239168 9.026515 8.651120 7.392587 6.419249 42 H 11.896395 12.887316 12.719938 11.529818 10.419482 43 H 11.021444 12.176227 12.282800 11.252763 9.998134 44 H 6.996838 8.149183 8.469536 7.717626 6.493463 45 H 5.341700 6.429150 6.724700 6.024331 4.851585 46 H 6.461643 7.448801 7.319186 6.159526 4.928039 47 H 6.817034 7.974619 8.117520 7.145045 5.828670 48 H 7.844137 8.946283 8.938129 7.824742 6.542656 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559833 5.492835 6.270305 7.037706 7.091154 33 H 3.049815 3.543568 3.918359 3.899849 3.445980 34 H 3.196771 3.609146 4.993487 5.876984 5.634935 35 H 2.758457 4.040161 4.998699 5.055756 4.099522 36 H 7.296784 8.316120 9.604953 10.031215 9.209449 37 H 8.304607 9.118387 10.487208 11.129027 10.480144 38 H 10.013832 10.597412 11.981594 12.807348 12.337620 39 H 8.131945 8.174649 9.461969 10.592985 10.567292 40 H 5.898284 6.137637 7.480690 8.486301 8.320375 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868860 3.377266 2.162204 1.083386 44 H 2.752663 3.992900 4.928456 4.987717 4.059040 45 H 3.461356 4.469137 5.690057 6.121644 5.430982 46 H 3.332396 3.678428 4.770658 5.476098 5.248259 47 H 4.010173 4.743009 5.666730 5.989926 5.425475 48 H 2.668752 3.205901 3.956676 4.270901 3.875553 31 32 33 34 35 31 C 0.000000 32 H 6.399902 0.000000 33 H 2.983877 4.162720 0.000000 34 H 4.434774 5.025341 4.939833 0.000000 35 H 2.823876 7.125632 4.717947 3.490889 0.000000 36 H 7.845971 8.835498 8.537867 5.235503 5.212383 37 H 9.101488 8.415077 9.218542 5.622229 6.806280 38 H 10.990924 9.137429 10.837001 6.999129 8.928239 39 H 9.422520 7.414177 9.463121 4.995924 8.072179 40 H 7.124741 6.525056 7.563281 2.752354 5.623856 41 H 3.367021 5.154773 4.126567 3.169563 4.522648 42 H 3.386795 7.796137 4.661847 6.930400 6.063041 43 H 2.135604 7.883707 3.961802 6.556506 4.572223 44 H 2.821672 5.161007 2.696196 3.633696 2.562634 45 H 4.113852 4.605378 3.796704 2.539874 3.070296 46 H 4.258923 7.389859 6.180175 2.647854 3.061403 47 H 4.432646 8.586491 6.758200 3.889014 2.512478 48 H 3.076711 7.833378 5.640762 3.742873 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726906 2.457378 0.000000 39 H 6.291876 4.957345 4.303481 0.000000 40 H 4.747497 4.298105 4.956558 2.472106 0.000000 41 H 8.219257 8.790061 10.064964 7.332722 5.455335 42 H 11.095141 12.212097 13.878711 11.571421 9.507729 43 H 9.719477 11.124053 13.085630 11.529151 9.238622 44 H 5.985777 7.000214 8.945374 8.242323 6.075928 45 H 4.836375 5.447383 7.241155 6.598888 4.561299 46 H 5.816676 6.899127 8.475739 6.380780 4.040699 47 H 5.393025 7.007438 8.908436 7.556060 5.157864 48 H 6.714297 8.125844 9.936781 8.085776 5.700233 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475714 5.984666 4.538835 0.000000 45 H 4.538500 7.176810 6.087540 1.771950 0.000000 46 H 3.518051 6.435970 6.082684 4.762082 4.411338 47 H 4.911892 6.909375 6.005892 4.906864 4.853020 48 H 3.563925 5.172132 4.573732 4.424109 4.756261 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319095 0.0729733 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769285983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344723235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000092 0.000043 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3672 3560. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3657 3480. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000633 0.000002155 0.000001112 2 9 0.000000351 0.000001728 0.000001413 3 9 -0.000001770 -0.000000506 -0.000000605 4 8 -0.000000653 -0.000000486 -0.000000234 5 7 0.000001183 -0.000000419 0.000000389 6 7 0.000001782 -0.000001773 -0.000000713 7 7 0.000001743 -0.000000982 0.000000066 8 7 -0.000000697 0.000000327 0.000000559 9 7 -0.000000157 -0.000003076 -0.000002046 10 6 0.000001926 -0.000001647 -0.000000803 11 6 0.000002377 -0.000000891 -0.000000318 12 6 0.000001370 0.000000814 0.000000540 13 6 -0.000000007 0.000000565 0.000000563 14 6 -0.000000638 0.000001332 0.000000442 15 6 -0.000001780 0.000001524 0.000000407 16 6 0.000000247 0.000001000 0.000001105 17 6 0.000000383 0.000001168 0.000000811 18 6 0.000000170 0.000000582 -0.000000381 19 6 0.000000024 -0.000002610 -0.000001462 20 6 -0.000000186 -0.000000152 -0.000000061 21 6 0.000000507 -0.000000419 0.000000096 22 6 0.000000250 -0.000001021 -0.000000579 23 6 0.000000008 -0.000001740 -0.000001051 24 6 -0.000000726 -0.000001570 -0.000001440 25 6 -0.000000172 -0.000001298 -0.000000981 26 6 -0.000000407 0.000000500 0.000000299 27 6 -0.000000694 -0.000000080 -0.000000500 28 6 -0.000000882 0.000000048 -0.000000227 29 6 -0.000000951 0.000000618 0.000000225 30 6 -0.000000114 0.000001372 0.000000695 31 6 -0.000000092 0.000001375 0.000000737 32 1 0.000002218 -0.000002470 -0.000001068 33 1 0.000001749 0.000000058 0.000000346 34 1 -0.000000371 -0.000000287 -0.000000424 35 1 -0.000000389 0.000001750 0.000001008 36 1 0.000000518 0.000001423 0.000001054 37 1 0.000000957 0.000000156 0.000000302 38 1 0.000000874 -0.000001148 -0.000000415 39 1 -0.000000918 -0.000002277 -0.000001645 40 1 -0.000001005 -0.000000927 -0.000000647 41 1 -0.000001067 -0.000000576 -0.000000585 42 1 -0.000000976 0.000000783 0.000000320 43 1 -0.000000138 0.000001910 0.000001254 44 1 0.000001349 0.000000699 0.000000827 45 1 0.000001151 0.000000296 0.000000430 46 1 -0.000001917 0.000000758 0.000000064 47 1 -0.000001929 0.000001946 0.000000720 48 1 -0.000001867 0.000001467 0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003076 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 0.000000520 RMS 0.000000133 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -2.07D-09 DEPred=-2.09D-09 R= 9.91D-01 Trust test= 9.91D-01 RLast= 5.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00275 0.00363 0.00423 0.00672 Eigenvalues --- 0.00856 0.00935 0.01027 0.01540 0.01628 Eigenvalues --- 0.01743 0.01856 0.01963 0.02077 0.02101 Eigenvalues --- 0.02134 0.02155 0.02164 0.02178 0.02211 Eigenvalues --- 0.02216 0.02231 0.02243 0.02253 0.02261 Eigenvalues --- 0.02275 0.02289 0.02344 0.02471 0.02516 Eigenvalues --- 0.02814 0.03215 0.03623 0.04240 0.04469 Eigenvalues --- 0.05058 0.05146 0.05202 0.05549 0.05621 Eigenvalues --- 0.05802 0.06058 0.06243 0.07039 0.07504 Eigenvalues --- 0.08068 0.08705 0.09139 0.09789 0.11609 Eigenvalues --- 0.13561 0.15030 0.15222 0.15473 0.15576 Eigenvalues --- 0.15925 0.15961 0.15987 0.15992 0.16008 Eigenvalues --- 0.16018 0.16054 0.16169 0.16644 0.17870 Eigenvalues --- 0.18369 0.19451 0.20082 0.21604 0.21845 Eigenvalues --- 0.22116 0.22521 0.22849 0.22997 0.23288 Eigenvalues --- 0.23751 0.24104 0.24561 0.24793 0.24977 Eigenvalues --- 0.25122 0.25336 0.25390 0.26687 0.27376 Eigenvalues --- 0.28306 0.29191 0.29897 0.30513 0.31081 Eigenvalues --- 0.32898 0.34091 0.34315 0.34602 0.34635 Eigenvalues --- 0.34840 0.34886 0.35049 0.35348 0.35483 Eigenvalues --- 0.35519 0.35560 0.35623 0.35659 0.35731 Eigenvalues --- 0.35892 0.36051 0.36281 0.36706 0.38153 Eigenvalues --- 0.39228 0.39800 0.40152 0.42413 0.42936 Eigenvalues --- 0.43350 0.43870 0.45487 0.45877 0.46066 Eigenvalues --- 0.46604 0.46889 0.47120 0.47803 0.48027 Eigenvalues --- 0.48324 0.49346 0.50027 0.51747 0.52500 Eigenvalues --- 0.53062 0.53776 0.56000 0.56790 0.60109 Eigenvalues --- 0.63534 0.68590 1.27784 Eigenvalue 1 is 9.49D-06 Eigenvector: D65 D66 D18 D67 D63 1 0.28250 0.27359 -0.26633 0.26286 0.26027 D68 D64 D17 D19 D13 1 0.25395 0.25136 -0.25025 -0.24706 0.19988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-1.07714157D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.18201 0.01629 0.06709 0.72824 0.00636 Iteration 1 RMS(Cart)= 0.00001538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 -0.00001 0.00000 -0.00001 -0.84896 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00507 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 -0.00001 0.00000 -0.00001 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00001 0.00001 0.06781 D14 -1.58261 0.00000 0.00002 0.00000 0.00002 -1.58259 D15 2.55895 0.00000 0.00002 0.00000 0.00002 2.55897 D16 0.51525 0.00000 0.00002 0.00000 0.00002 0.51527 D17 1.48599 0.00000 0.00001 0.00000 0.00001 1.48600 D18 -0.65564 0.00000 0.00002 0.00000 0.00002 -0.65562 D19 -2.69934 0.00000 0.00002 0.00000 0.00002 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00411 0.00000 0.00000 0.00000 0.00001 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95272 0.00000 0.00000 0.00000 0.00000 0.95272 D31 3.07485 0.00000 0.00001 0.00000 0.00001 3.07485 D32 -1.09203 0.00000 0.00000 0.00000 0.00000 -1.09202 D33 3.07681 0.00000 0.00000 0.00000 0.00000 3.07681 D34 -1.08425 0.00000 0.00000 0.00000 0.00000 -1.08424 D35 1.03206 0.00000 0.00000 0.00000 0.00000 1.03207 D36 -1.11123 0.00000 0.00000 0.00000 0.00000 -1.11122 D37 1.01090 0.00000 0.00000 0.00000 0.00000 1.01091 D38 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36968 0.00000 0.00001 0.00001 0.00002 2.36970 D64 -0.78750 0.00000 0.00001 0.00000 0.00001 -0.78749 D65 -1.76456 0.00000 0.00001 0.00001 0.00001 -1.76455 D66 1.36144 0.00000 0.00001 0.00000 0.00001 1.36145 D67 0.30965 0.00000 0.00001 0.00001 0.00001 0.30967 D68 -2.84753 0.00000 0.00001 0.00000 0.00001 -2.84752 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 -0.00001 0.00000 -0.00001 2.83196 D74 -0.30740 0.00000 -0.00001 0.00000 -0.00001 -0.30742 D75 -0.32081 0.00000 -0.00001 0.00000 -0.00001 -0.32082 D76 2.82300 0.00000 -0.00001 0.00000 -0.00001 2.82299 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 -0.00001 0.00000 -0.00001 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00001 0.00000 0.00001 3.10872 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 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.460318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992916 7.927685 6.677269 2 9 0 -2.006957 10.812366 2.835651 3 9 0 2.412105 9.469358 -0.000048 4 8 0 1.072978 8.393420 4.471287 5 7 0 1.117240 11.169743 5.084409 6 7 0 2.151836 10.906592 5.914612 7 7 0 2.699545 12.550981 4.462275 8 7 0 -0.511401 7.358183 6.486235 9 7 0 3.789833 4.281892 11.978552 10 6 0 3.071521 11.759417 5.503013 11 6 0 1.463945 12.145410 4.227280 12 6 0 -0.104882 10.396151 5.145339 13 6 0 -0.064480 9.169026 4.193468 14 6 0 -1.365211 8.319473 4.372187 15 6 0 -1.373806 7.104279 3.433548 16 6 0 -1.499407 7.859321 5.800381 17 6 0 -2.209277 7.235634 8.040548 18 6 0 -0.890961 7.007080 7.765333 19 6 0 2.997870 4.744235 11.268405 20 6 0 0.109673 6.428945 8.681391 21 6 0 -0.108400 6.398420 10.064219 22 6 0 0.832829 5.843580 10.916352 23 6 0 2.017516 5.316150 10.389601 24 6 0 2.251279 5.348896 9.010512 25 6 0 1.300587 5.902564 8.167324 26 6 0 0.062493 9.652373 2.751389 27 6 0 1.188019 9.325416 1.997181 28 6 0 1.313317 9.799624 0.701611 29 6 0 0.353023 10.600222 0.105827 30 6 0 -0.775518 10.932562 0.846869 31 6 0 -0.899209 10.457746 2.141306 32 1 0 4.042637 11.816755 5.974030 33 1 0 0.794393 12.524832 3.468882 34 1 0 0.904580 7.946437 5.320438 35 1 0 -2.219797 8.957083 4.135876 36 1 0 -2.757798 7.022009 8.945762 37 1 0 -1.011575 6.825533 10.485842 38 1 0 0.658243 5.825423 11.985907 39 1 0 3.169992 4.940401 8.605401 40 1 0 1.475398 5.924227 7.098169 41 1 0 1.961309 8.705373 2.430196 42 1 0 0.485537 10.953746 -0.909407 43 1 0 -1.558827 11.555846 0.432540 44 1 0 -0.946226 11.045164 4.900754 45 1 0 -0.210248 10.061456 6.177648 46 1 0 -0.494653 6.482329 3.614668 47 1 0 -2.270432 6.502951 3.599951 48 1 0 -1.365080 7.426698 2.389978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904235 0.000000 3 F 8.727976 5.419683 0.000000 4 O 4.649168 4.244126 4.789962 0.000000 5 N 5.471885 3.865907 5.515404 2.843562 0.000000 6 N 5.993664 5.175368 6.092338 3.092435 1.352358 7 N 7.660625 5.274452 5.430594 4.464427 2.190561 8 N 2.553183 5.243551 7.421308 2.764415 4.375566 9 N 9.348855 12.642883 13.126111 8.980255 10.105169 10 C 7.269006 5.814006 5.996906 4.048280 2.083785 11 C 6.607213 3.969987 5.092207 3.780188 1.344173 12 C 4.096447 3.020891 5.802515 2.419222 1.447666 13 C 4.035583 2.883998 4.879472 1.404479 2.488596 14 C 2.848917 2.997882 5.891247 2.441322 3.846279 15 C 3.717693 3.808972 5.631723 2.953902 5.045656 16 C 1.733256 4.215175 7.178935 2.944302 4.279994 17 C 1.718009 6.318614 9.539281 4.985308 5.939839 18 C 2.539609 6.326722 8.790575 4.077958 5.343032 19 C 8.191606 11.531775 12.233067 7.951262 9.114040 20 C 3.986074 7.607048 9.482230 4.744691 6.035614 21 C 4.704308 8.679840 10.820031 6.054467 7.004728 22 C 6.078622 9.902068 11.610692 6.935288 7.903193 23 C 6.760619 10.171870 11.195966 6.737076 7.951107 24 C 6.292516 9.279600 9.909301 5.591250 7.112143 25 C 4.975495 7.966978 8.981284 4.462831 6.105829 26 C 5.265227 2.373880 3.622785 2.358833 2.976220 27 C 6.429392 3.622419 2.346920 2.646328 3.596877 28 C 7.599756 4.074799 1.344893 4.030587 4.596149 29 C 7.843571 3.614754 2.351571 4.944245 5.068990 30 C 6.923850 2.342252 3.608210 4.795893 4.647100 31 C 5.599981 1.354613 4.065354 3.685075 3.637975 32 H 8.069598 6.888817 6.622576 4.774550 3.125379 33 H 6.765442 3.343812 4.897590 4.260398 2.133173 34 H 4.126962 4.781711 5.735808 0.974274 3.238925 35 H 2.848868 2.275513 6.230795 3.357467 4.114777 36 H 2.453893 7.229386 10.618141 6.047854 6.865105 37 H 4.432345 8.683953 11.343072 6.555799 7.251172 38 H 6.777323 10.756397 12.649799 7.952114 8.740887 39 H 7.114984 9.724751 9.753953 5.780286 7.444184 40 H 4.914961 7.361370 7.989372 3.627584 5.630182 41 H 6.571664 4.511202 2.587079 2.247776 3.718927 42 H 8.877743 4.500886 2.596537 5.987672 6.030881 43 H 7.363206 2.555099 4.506536 5.765312 5.380549 44 H 4.130814 2.333237 6.146496 3.360562 2.075366 45 H 3.542011 3.867941 6.737302 2.709369 2.045897 46 H 4.208313 4.652220 5.517042 2.616014 5.170124 47 H 3.467238 4.384590 6.609517 3.938463 5.954736 48 H 4.613210 3.474677 4.914449 3.348213 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473342 6.432087 0.000000 9 N 9.129132 11.227688 7.624285 0.000000 10 C 1.320055 1.359439 5.759767 9.917760 0.000000 11 C 2.203396 1.321520 5.649992 11.283921 2.088249 12 C 2.438259 3.602037 3.345521 9.962217 3.475048 13 C 3.300535 4.376038 2.955617 9.967314 4.273119 14 C 4.630538 5.868221 2.474322 10.036599 5.726830 15 C 5.748340 6.878737 3.182312 10.375265 6.761208 16 C 4.757150 6.436877 1.302955 8.885036 6.016025 17 C 6.083983 8.071771 2.305144 7.760270 7.402062 18 C 5.281097 7.384901 1.379649 6.862047 6.588177 19 C 8.206919 10.361355 6.482041 1.159860 9.080636 20 C 5.645779 7.873227 2.463316 5.387456 6.876669 21 C 6.530813 8.781819 3.726328 4.831209 7.723781 22 C 7.238182 9.493628 4.871028 3.508705 8.325450 23 C 7.162165 9.377694 5.079527 2.595296 8.155082 24 C 6.362584 8.529796 4.247541 3.509261 7.353239 25 C 5.553344 7.738599 2.868482 4.832016 6.673642 26 C 3.993044 4.275874 4.420604 11.308213 4.589697 27 C 4.333050 4.331935 5.187450 11.481913 4.665062 28 C 5.394801 4.861500 6.538510 12.796402 5.475905 29 C 6.088643 5.318859 7.208860 13.881447 6.153339 30 C 5.852530 5.269393 6.681946 13.747298 6.096153 31 C 4.873210 4.766503 5.351271 12.525961 5.363033 32 H 2.099298 2.151369 6.393784 9.638067 1.080838 33 H 3.231555 2.148748 6.124033 12.220196 3.147835 34 H 3.266682 5.015991 1.926169 8.129210 4.389509 35 H 5.106433 6.101029 3.316517 10.930719 6.141676 36 H 6.955743 8.969603 3.347922 7.718647 8.262960 37 H 6.896257 9.101457 4.065801 5.634875 8.114399 38 H 8.056657 10.295877 5.827848 3.491331 9.113951 39 H 6.623626 8.678003 4.887657 3.492275 7.492229 40 H 5.165495 7.236045 2.525484 5.645530 6.256323 41 H 4.125872 4.411693 4.937679 10.680907 4.472355 42 H 7.024671 6.025608 8.283567 14.883934 6.961002 43 H 6.651592 5.946662 7.440746 14.657045 6.869590 44 H 3.262683 3.968802 4.036911 10.875078 4.124944 45 H 2.522476 4.196085 2.737445 9.113424 3.756090 46 H 5.645153 6.910128 3.002216 9.651596 6.643125 47 H 6.656288 7.875464 3.486581 10.576430 7.732305 48 H 6.074653 6.861039 4.184828 11.331535 6.938795 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346056 1.553554 0.000000 14 C 4.760559 2.549272 1.563835 0.000000 15 C 5.839165 3.921329 2.560272 1.535517 0.000000 16 C 5.443037 2.968044 2.521212 1.506481 2.487521 17 C 7.220767 4.774891 4.810216 3.917145 4.683985 18 C 6.668271 4.355238 4.256208 3.668887 4.359696 19 C 10.329944 8.891747 8.888841 8.909356 9.277194 20 C 7.372322 5.318686 5.261162 4.931391 5.495147 21 C 8.340864 6.338553 6.491834 6.137528 6.787141 22 C 9.211681 7.410115 7.553869 7.333998 7.902592 23 C 9.215174 7.603504 7.587584 7.528085 7.942616 24 C 8.348161 6.779811 6.569631 6.589187 6.879327 25 C 7.384021 5.594646 5.322097 5.229818 5.568225 26 C 3.218316 2.512413 1.526217 2.538099 3.003511 27 C 3.605807 3.567767 2.533157 3.629263 3.682329 28 C 4.237422 4.702537 3.806447 4.778963 4.684975 29 C 4.539618 5.064386 4.351027 5.133807 5.126137 30 C 4.232420 4.383416 3.849072 4.427622 4.658820 31 C 3.575472 3.107888 2.562994 3.125093 3.625035 32 H 3.131900 4.461698 5.200893 6.636392 7.615729 33 H 1.080477 2.854905 3.538943 4.812992 5.838212 34 H 4.374844 2.655329 1.924542 2.488028 3.075813 35 H 4.872755 2.750054 2.166477 1.092111 2.154495 36 H 8.144717 5.732889 5.869237 4.953817 5.683899 37 H 8.578979 6.487864 6.781071 6.303467 7.067090 38 H 10.039307 8.262402 8.510236 8.263376 8.882991 39 H 8.601784 7.243068 6.914350 7.064438 7.216407 40 H 6.851661 5.129224 4.619225 4.608388 4.789566 41 H 3.912894 3.807870 2.725421 3.871173 3.833172 42 H 5.363105 6.108965 5.433882 6.185458 6.093997 43 H 4.887208 5.066491 4.698357 5.102198 5.371846 44 H 2.733685 1.090367 2.190348 2.807904 4.226830 45 H 3.309036 1.090314 2.180516 2.761908 4.198672 46 H 6.023445 4.220531 2.781797 2.169517 1.092033 47 H 6.795326 4.715384 3.510903 2.171526 1.092348 48 H 5.800458 4.242378 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613661 5.702191 0.000000 20 C 3.596573 2.537510 1.474676 4.227596 0.000000 21 C 4.716932 3.034775 2.503546 3.719584 1.400250 22 C 5.972914 4.411630 3.775461 2.453549 2.420880 23 C 6.316440 5.202717 4.266763 1.435435 2.792161 24 C 5.538485 4.939350 3.764800 2.453792 2.421013 25 C 4.155874 3.756634 2.486853 3.720107 1.399863 26 C 3.866642 6.243138 5.748591 10.258939 6.749640 27 C 4.882214 7.240931 6.555030 10.498493 7.364172 28 C 6.137886 8.534794 7.909066 11.834349 8.745692 29 C 6.585740 8.991420 8.551386 12.879866 9.539343 30 C 5.874189 8.214132 7.955369 12.694182 9.079971 31 C 4.527790 6.848309 6.598246 11.451435 7.747374 32 H 6.812171 8.021446 7.119138 8.896206 7.199063 33 H 5.697753 7.609058 7.193434 11.235015 8.049778 34 H 2.452974 4.195276 3.175511 7.072077 3.772355 35 H 2.120051 4.267312 4.329119 9.790051 5.699089 36 H 3.489708 1.079779 2.208781 6.611402 2.940068 37 H 4.822888 2.753568 2.729226 4.584742 2.161139 38 H 6.859514 5.077128 4.648611 2.675374 3.403674 39 H 6.179929 5.875687 4.633381 2.675761 3.403981 40 H 3.778665 4.023022 2.686510 4.593600 2.150939 41 H 4.904131 7.143526 6.283576 9.740585 6.905658 42 H 7.650928 10.059228 9.629228 13.898522 10.611244 43 H 6.517786 8.773204 8.654894 13.585930 9.854570 44 H 3.356327 5.095696 4.951262 9.787981 6.059507 45 H 2.579469 3.930876 3.509036 8.029986 4.423372 46 H 2.771819 4.805811 4.202434 8.590598 5.102915 47 H 2.697427 4.501052 4.416729 9.468541 5.611721 48 H 3.440357 5.716478 5.412515 10.249751 6.538523 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005929 9.042508 8.998180 7.904892 6.702709 27 C 8.679003 9.581282 9.337826 8.132038 7.056858 28 C 10.062201 10.964584 10.698346 9.472412 8.421646 29 C 10.818393 11.820462 11.681095 10.510624 9.378359 30 C 10.293835 11.396448 11.419670 10.343302 9.121412 31 C 8.937341 10.064389 10.147792 9.122057 7.867763 32 H 7.957330 8.390962 8.115186 7.366300 6.878010 33 H 9.046901 10.005270 10.067645 9.182932 8.135479 34 H 5.091752 5.978412 5.818372 4.709295 3.526897 35 H 6.793379 8.061469 8.385719 7.534693 6.162447 36 H 2.942638 4.261985 5.272405 5.281510 4.281309 37 H 1.084397 2.133400 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408492 3.873000 39 H 3.873218 3.408601 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390748 2.142440 1.083569 41 H 8.239176 9.026526 8.651134 7.392602 6.419262 42 H 11.896395 12.887319 12.719946 11.529829 10.419491 43 H 11.021435 12.176220 12.282798 11.252766 9.998137 44 H 6.996825 8.149168 8.469523 7.717617 6.493457 45 H 5.341689 6.429138 6.724687 6.024322 4.851579 46 H 6.461652 7.448813 7.319200 6.159541 4.928052 47 H 6.817043 7.974630 8.117533 7.145060 5.828683 48 H 7.844143 8.946292 8.938140 7.824754 6.542668 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559812 5.492808 6.270280 7.037685 7.091136 33 H 3.049835 3.543600 3.918396 3.899880 3.445997 34 H 3.196771 3.609149 4.993489 5.876986 5.634935 35 H 2.758456 4.040159 4.998694 5.055750 4.099516 36 H 7.296788 8.316124 9.604954 10.031214 9.209448 37 H 8.304602 9.118387 10.487207 11.129021 10.480134 38 H 10.013830 10.597417 11.981600 12.807348 12.337614 39 H 8.131955 8.174665 9.461987 10.593000 10.567302 40 H 5.898295 6.137651 7.480704 8.486313 8.320385 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752663 3.992902 4.928459 4.987719 4.059040 45 H 3.461356 4.469139 5.690060 6.121646 5.430982 46 H 3.332393 3.678422 4.770650 5.476090 5.248254 47 H 4.010169 4.743001 5.666717 5.989912 5.425466 48 H 2.668747 3.205890 3.956661 4.270887 3.875545 31 32 33 34 35 31 C 0.000000 32 H 6.399884 0.000000 33 H 2.983888 4.162719 0.000000 34 H 4.434773 5.025330 4.939848 0.000000 35 H 2.823872 7.125630 4.717950 3.490891 0.000000 36 H 7.845972 8.835535 8.537876 5.235508 5.212385 37 H 9.101477 8.415094 9.218528 5.622230 6.806274 38 H 10.990917 9.137442 10.836989 6.999132 8.928235 39 H 9.422527 7.414167 9.463133 4.995931 8.072187 40 H 7.124750 6.525051 7.563298 2.752362 5.623865 41 H 3.367021 5.154744 4.126600 3.169568 4.522648 42 H 3.386795 7.796117 4.661879 6.930402 6.063033 43 H 2.135603 7.883691 3.961812 6.556505 4.572215 44 H 2.821671 5.161010 2.696187 3.633693 2.562636 45 H 4.113851 4.605384 3.796700 2.539873 3.070302 46 H 4.258920 7.389836 6.180188 2.647851 3.061403 47 H 4.432641 8.586478 6.758208 3.889013 2.512478 48 H 3.076707 7.833354 5.640773 3.742871 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726905 2.457379 0.000000 39 H 6.291870 4.957346 4.303482 0.000000 40 H 4.747491 4.298106 4.956559 2.472106 0.000000 41 H 8.219262 8.790066 10.064974 7.332741 5.455351 42 H 11.095139 12.212091 13.878711 11.571438 9.507742 43 H 9.719473 11.124038 13.085620 11.529159 9.238630 44 H 5.985788 7.000198 8.945357 8.242317 6.075928 45 H 4.836394 5.447372 7.241141 6.598880 4.561297 46 H 5.816670 6.899133 8.475750 6.380798 4.040713 47 H 5.393018 7.007444 8.908448 7.556077 5.157877 48 H 6.714294 8.125847 9.936789 8.085792 5.700246 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475716 5.984669 4.538834 0.000000 45 H 4.538503 7.176812 6.087539 1.771949 0.000000 46 H 3.518045 6.435960 6.082679 4.762079 4.411338 47 H 4.911885 6.909359 6.005882 4.906864 4.853024 48 H 3.563915 5.172116 4.573725 4.424108 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729733 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767628291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343065673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000015 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3515 3343. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3668 3569. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000347 0.000002079 0.000001243 2 9 0.000000267 0.000001914 0.000001231 3 9 -0.000001706 -0.000000484 -0.000000620 4 8 -0.000000743 -0.000000310 -0.000000301 5 7 0.000001402 -0.000000723 0.000000194 6 7 0.000001722 -0.000001046 -0.000000377 7 7 0.000002159 -0.000001544 -0.000000438 8 7 -0.000000460 0.000000305 -0.000000057 9 7 -0.000000269 -0.000003041 -0.000002156 10 6 0.000001944 -0.000001599 -0.000000516 11 6 0.000002040 -0.000000390 0.000000037 12 6 0.000001101 0.000000247 0.000000432 13 6 0.000000020 0.000000420 0.000000225 14 6 -0.000000512 0.000001115 0.000000816 15 6 -0.000001645 0.000001358 0.000000539 16 6 -0.000000402 0.000001025 0.000000444 17 6 0.000000121 0.000001279 0.000000897 18 6 -0.000000030 0.000000440 0.000000386 19 6 0.000000268 -0.000002679 -0.000001280 20 6 0.000000051 -0.000000360 -0.000000142 21 6 0.000000583 -0.000000401 -0.000000190 22 6 0.000000460 -0.000001082 -0.000000738 23 6 -0.000000219 -0.000001706 -0.000001140 24 6 -0.000000678 -0.000001685 -0.000001176 25 6 -0.000000662 -0.000000946 -0.000000710 26 6 -0.000000323 0.000000505 0.000000270 27 6 -0.000000932 -0.000000066 -0.000000141 28 6 -0.000000909 -0.000000019 -0.000000291 29 6 -0.000000786 0.000000793 0.000000271 30 6 -0.000000364 0.000001333 0.000000800 31 6 0.000000012 0.000001197 0.000000761 32 1 0.000002244 -0.000002346 -0.000000990 33 1 0.000001736 -0.000000080 0.000000269 34 1 -0.000000296 -0.000000240 -0.000000373 35 1 -0.000000243 0.000001829 0.000001081 36 1 0.000000470 0.000001509 0.000001035 37 1 0.000000883 0.000000185 0.000000279 38 1 0.000000921 -0.000001162 -0.000000508 39 1 -0.000001014 -0.000002241 -0.000001594 40 1 -0.000001001 -0.000000899 -0.000000862 41 1 -0.000001078 -0.000000571 -0.000000595 42 1 -0.000000985 0.000000799 0.000000283 43 1 -0.000000105 0.000001890 0.000001159 44 1 0.000001324 0.000000943 0.000000780 45 1 0.000001329 0.000000276 0.000000476 46 1 -0.000002081 0.000000824 0.000000019 47 1 -0.000002057 0.000001851 0.000000745 48 1 -0.000001903 0.000001505 0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003041 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000467 RMS 0.000000120 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= 6.37D-12 DEPred=-2.46D-11 R=-2.59D-01 Trust test=-2.59D-01 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00027 0.00265 0.00371 0.00510 Eigenvalues --- 0.00871 0.00963 0.01011 0.01150 0.01481 Eigenvalues --- 0.01586 0.01781 0.01862 0.01998 0.02090 Eigenvalues --- 0.02126 0.02150 0.02162 0.02164 0.02205 Eigenvalues --- 0.02211 0.02225 0.02239 0.02246 0.02255 Eigenvalues --- 0.02263 0.02286 0.02393 0.02440 0.02525 Eigenvalues --- 0.02604 0.03051 0.03432 0.03854 0.04237 Eigenvalues --- 0.04819 0.04963 0.05398 0.05526 0.05597 Eigenvalues --- 0.05826 0.05966 0.06369 0.06791 0.07569 Eigenvalues --- 0.07878 0.08717 0.09108 0.09429 0.11277 Eigenvalues --- 0.13274 0.14017 0.14892 0.15345 0.15532 Eigenvalues --- 0.15722 0.15954 0.15971 0.16004 0.16005 Eigenvalues --- 0.16012 0.16050 0.16083 0.16211 0.17237 Eigenvalues --- 0.18412 0.18879 0.19447 0.21014 0.21842 Eigenvalues --- 0.22054 0.22364 0.22769 0.22934 0.23373 Eigenvalues --- 0.23482 0.24238 0.24460 0.24647 0.24798 Eigenvalues --- 0.25043 0.25222 0.25590 0.26624 0.26939 Eigenvalues --- 0.27765 0.28885 0.29357 0.30302 0.31451 Eigenvalues --- 0.33117 0.33337 0.34017 0.34507 0.34584 Eigenvalues --- 0.34656 0.34753 0.34855 0.35228 0.35393 Eigenvalues --- 0.35432 0.35500 0.35547 0.35575 0.35697 Eigenvalues --- 0.35852 0.35934 0.36079 0.36395 0.37256 Eigenvalues --- 0.38565 0.39342 0.40851 0.41542 0.42193 Eigenvalues --- 0.42759 0.43423 0.45044 0.45283 0.45901 Eigenvalues --- 0.46152 0.46804 0.46817 0.47180 0.47692 Eigenvalues --- 0.48128 0.48372 0.49112 0.51830 0.52173 Eigenvalues --- 0.52818 0.53370 0.54781 0.55378 0.59594 Eigenvalues --- 0.62109 0.68462 1.28229 Eigenvalue 1 is 1.85D-10 Eigenvector: D63 D65 D18 D17 D19 1 -0.24943 -0.24721 0.23996 0.23333 0.22985 D64 D66 D67 D68 D31 1 -0.22452 -0.22229 -0.22221 -0.19729 0.16048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-1.03645992D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06336 0.18525 0.01146 0.05038 0.68956 Iteration 1 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84896 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 -0.00001 0.00000 0.00000 0.06781 D14 -1.58259 0.00000 0.00000 0.00000 0.00000 -1.58259 D15 2.55897 0.00000 0.00000 0.00000 0.00000 2.55897 D16 0.51527 0.00000 0.00000 0.00000 0.00000 0.51527 D17 1.48600 0.00000 0.00000 0.00000 0.00000 1.48601 D18 -0.65562 0.00000 0.00000 0.00000 0.00000 -0.65562 D19 -2.69932 0.00000 0.00000 0.00000 0.00000 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95272 0.00000 0.00000 0.00000 0.00000 0.95272 D31 3.07485 0.00000 0.00000 0.00000 0.00000 3.07485 D32 -1.09202 0.00000 0.00000 0.00000 0.00000 -1.09202 D33 3.07681 0.00000 0.00000 0.00000 0.00000 3.07681 D34 -1.08424 0.00000 0.00000 0.00000 0.00000 -1.08424 D35 1.03207 0.00000 0.00000 0.00000 0.00000 1.03206 D36 -1.11122 0.00000 0.00000 0.00000 0.00000 -1.11123 D37 1.01091 0.00000 0.00000 0.00000 0.00000 1.01091 D38 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36970 0.00000 -0.00001 0.00000 -0.00001 2.36969 D64 -0.78749 0.00000 0.00000 0.00000 -0.00001 -0.78750 D65 -1.76455 0.00000 -0.00001 0.00000 -0.00001 -1.76456 D66 1.36145 0.00000 0.00000 0.00000 -0.00001 1.36144 D67 0.30967 0.00000 -0.00001 0.00000 -0.00001 0.30966 D68 -2.84752 0.00000 0.00000 0.00000 -0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 0.00000 0.00001 2.83196 D74 -0.30742 0.00000 0.00000 0.00000 0.00000 -0.30741 D75 -0.32082 0.00000 0.00000 0.00000 0.00000 -0.32082 D76 2.82299 0.00000 0.00000 0.00000 0.00000 2.82299 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.744530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927700 6.677275 2 9 0 -2.006960 10.812359 2.835646 3 9 0 2.412109 9.469356 -0.000045 4 8 0 1.072981 8.393427 4.471291 5 7 0 1.117237 11.169751 5.084406 6 7 0 2.151832 10.906606 5.914611 7 7 0 2.699537 12.550994 4.462271 8 7 0 -0.511400 7.358183 6.486236 9 7 0 3.789823 4.281862 11.978547 10 6 0 3.071514 11.759435 5.503013 11 6 0 1.463940 12.145419 4.227276 12 6 0 -0.104883 10.396157 5.145336 13 6 0 -0.064479 9.169029 4.193469 14 6 0 -1.365208 8.319474 4.372189 15 6 0 -1.373800 7.104278 3.433552 16 6 0 -1.499404 7.859325 5.800383 17 6 0 -2.209272 7.235648 8.040553 18 6 0 -0.890958 7.007085 7.765336 19 6 0 2.997863 4.744212 11.268401 20 6 0 0.109675 6.428945 8.681392 21 6 0 -0.108397 6.398418 10.064220 22 6 0 0.832829 5.843572 10.916352 23 6 0 2.017514 5.316137 10.389600 24 6 0 2.251276 5.348886 9.010510 25 6 0 1.300587 5.902561 8.167325 26 6 0 0.062494 9.652372 2.751389 27 6 0 1.188021 9.325416 1.997184 28 6 0 1.313319 9.799621 0.701611 29 6 0 0.353023 10.600214 0.105824 30 6 0 -0.775520 10.932552 0.846864 31 6 0 -0.899210 10.457741 2.141303 32 1 0 4.042629 11.816777 5.974031 33 1 0 0.794387 12.524835 3.468875 34 1 0 0.904583 7.946443 5.320441 35 1 0 -2.219794 8.957082 4.135876 36 1 0 -2.757792 7.022029 8.945769 37 1 0 -1.011570 6.825535 10.485845 38 1 0 0.658244 5.825412 11.985906 39 1 0 3.169987 4.940387 8.605399 40 1 0 1.475398 5.924226 7.098170 41 1 0 1.961313 8.705377 2.430201 42 1 0 0.485536 10.953733 -0.909411 43 1 0 -1.558831 11.555832 0.432532 44 1 0 -0.946229 11.045168 4.900748 45 1 0 -0.210250 10.061464 6.177646 46 1 0 -0.494646 6.482331 3.614674 47 1 0 -2.270425 6.502948 3.599956 48 1 0 -1.365075 7.426695 2.389981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904230 0.000000 3 F 8.727975 5.419683 0.000000 4 O 4.649166 4.244125 4.789961 0.000000 5 N 5.471877 3.865909 5.515404 2.843562 0.000000 6 N 5.993656 5.175370 6.092339 3.092437 1.352358 7 N 7.660617 5.274455 5.430597 4.464430 2.190561 8 N 2.553182 5.243552 7.421307 2.764416 4.375572 9 N 9.348855 12.642892 13.126114 8.980262 10.105193 10 C 7.268998 5.814009 5.996910 4.048283 2.083785 11 C 6.607205 3.969990 5.092208 3.780190 1.344173 12 C 4.096440 3.020892 5.802514 2.419221 1.447666 13 C 4.035580 2.883998 4.879471 1.404478 2.488596 14 C 2.848916 2.997880 5.891246 2.441322 3.846280 15 C 3.717698 3.808969 5.631722 2.953903 5.045657 16 C 1.733256 4.215173 7.178934 2.944302 4.279994 17 C 1.718009 6.318611 9.539279 4.985306 5.939835 18 C 2.539609 6.326722 8.790573 4.077957 5.343035 19 C 8.191606 11.531783 12.233069 7.951267 9.114061 20 C 3.986074 7.607050 9.482229 4.744692 6.035622 21 C 4.704309 8.679844 10.820030 6.054468 7.004737 22 C 6.078623 9.902073 11.610692 6.935291 7.903206 23 C 6.760619 10.171876 11.195966 6.737080 7.951124 24 C 6.292516 9.279604 9.909301 5.591254 7.112160 25 C 4.975495 7.966980 8.981283 4.462834 6.105841 26 C 5.265223 2.373880 3.622785 2.358832 2.976221 27 C 6.429390 3.622419 2.346920 2.646327 3.596877 28 C 7.599753 4.074800 1.344893 4.030586 4.596150 29 C 7.843568 3.614754 2.351570 4.944243 5.068991 30 C 6.923846 2.342252 3.608209 4.795892 4.647102 31 C 5.599976 1.354613 4.065354 3.685074 3.637976 32 H 8.069590 6.888820 6.622581 4.774554 3.125379 33 H 6.765434 3.343814 4.897589 4.260397 2.133173 34 H 4.126961 4.781711 5.735806 0.974274 3.238927 35 H 2.848868 2.275510 6.230794 3.357466 4.114777 36 H 2.453893 7.229382 10.618139 6.047852 6.865098 37 H 4.432345 8.683956 11.343071 6.555799 7.251177 38 H 6.777323 10.756403 12.649799 7.952117 8.740900 39 H 7.114984 9.724755 9.753953 5.780291 7.444202 40 H 4.914961 7.361370 7.989370 3.627587 5.630192 41 H 6.571663 4.511202 2.587079 2.247775 3.718925 42 H 8.877740 4.500886 2.596537 5.987671 6.030883 43 H 7.363202 2.555099 4.506536 5.765311 5.380551 44 H 4.130807 2.333237 6.146494 3.360561 2.075365 45 H 3.542003 3.867942 6.737301 2.709369 2.045897 46 H 4.208318 4.652217 5.517040 2.616015 5.170125 47 H 3.467246 4.384587 6.609516 3.938463 5.954737 48 H 4.613214 3.474673 4.914448 3.348213 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473351 6.432094 0.000000 9 N 9.129161 11.227719 7.624287 0.000000 10 C 1.320055 1.359439 5.759776 9.917793 0.000000 11 C 2.203395 1.321520 5.649999 11.283947 2.088249 12 C 2.438259 3.602038 3.345527 9.962234 3.475048 13 C 3.300537 4.376040 2.955619 9.967321 4.273121 14 C 4.630539 5.868222 2.474321 10.036600 5.726832 15 C 5.748342 6.878739 3.182308 10.375258 6.761211 16 C 4.757152 6.436878 1.302955 8.885037 6.016027 17 C 6.083979 8.071767 2.305144 7.760270 7.402058 18 C 5.281100 7.384905 1.379649 6.862048 6.588181 19 C 8.206945 10.361382 6.482042 1.159860 9.080665 20 C 5.645789 7.873236 2.463316 5.387457 6.876679 21 C 6.530823 8.781829 3.726329 4.831209 7.723791 22 C 7.238198 9.493644 4.871029 3.508705 8.325467 23 C 7.162187 9.377715 5.079528 2.595296 8.155105 24 C 6.362605 8.529817 4.247542 3.509260 7.353263 25 C 5.553360 7.738614 2.868482 4.832016 6.673658 26 C 3.993045 4.275877 4.420605 11.308219 4.589701 27 C 4.333051 4.331938 5.187449 11.481918 4.665065 28 C 5.394802 4.861504 6.538509 12.796406 5.475909 29 C 6.088645 5.318863 7.208859 13.881452 6.153343 30 C 5.852531 5.269398 6.681945 13.747305 6.096157 31 C 4.873212 4.766507 5.351271 12.525968 5.363036 32 H 2.099299 2.151369 6.393793 9.638105 1.080838 33 H 3.231555 2.148749 6.124038 12.220220 3.147835 34 H 3.266686 5.015995 1.926171 8.129215 4.389514 35 H 5.106433 6.101029 3.316517 10.930722 6.141677 36 H 6.955737 8.969596 3.347922 7.718647 8.262953 37 H 6.896262 9.101463 4.065803 5.634875 8.114404 38 H 8.056672 10.295893 5.827849 3.491331 9.113968 39 H 6.623651 8.678027 4.887657 3.492275 7.492256 40 H 5.165510 7.236058 2.525482 5.645530 6.256339 41 H 4.125872 4.411695 4.937678 10.680911 4.472358 42 H 7.024673 6.025613 8.283565 14.883939 6.961006 43 H 6.651594 5.946667 7.440746 14.657053 6.869595 44 H 3.262683 3.968801 4.036918 10.875097 4.124944 45 H 2.522475 4.196085 2.737453 9.113443 3.756090 46 H 5.645155 6.910130 3.002211 9.651586 6.643128 47 H 6.656289 7.875466 3.486576 10.576418 7.732308 48 H 6.074654 6.861041 4.184825 11.331528 6.938798 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346058 1.553554 0.000000 14 C 4.760560 2.549272 1.563835 0.000000 15 C 5.839166 3.921329 2.560271 1.535517 0.000000 16 C 5.443038 2.968045 2.521211 1.506481 2.487521 17 C 7.220763 4.774888 4.810214 3.917145 4.683986 18 C 6.668274 4.355241 4.256208 3.668886 4.359694 19 C 10.329967 8.891763 8.888848 8.909357 9.277188 20 C 7.372330 5.318693 5.261164 4.931391 5.495143 21 C 8.340874 6.338560 6.491836 6.137528 6.787138 22 C 9.211695 7.410126 7.553873 7.333999 7.902587 23 C 9.215192 7.603517 7.587590 7.528086 7.942610 24 C 8.348179 6.779823 6.569635 6.589186 6.879320 25 C 7.384033 5.594655 5.322100 5.229817 5.568220 26 C 3.218318 2.512413 1.526217 2.538099 3.003510 27 C 3.605809 3.567766 2.533156 3.629263 3.682328 28 C 4.237424 4.702536 3.806447 4.778962 4.684974 29 C 4.539621 5.064385 4.351027 5.133805 5.126134 30 C 4.232424 4.383416 3.849072 4.427620 4.658817 31 C 3.575474 3.107888 2.562994 3.125091 3.625032 32 H 3.131900 4.461699 5.200895 6.636395 7.615733 33 H 1.080477 2.854904 3.538943 4.812991 5.838212 34 H 4.374847 2.655332 1.924543 2.488029 3.075812 35 H 4.872755 2.750054 2.166477 1.092111 2.154495 36 H 8.144711 5.732884 5.869234 4.953816 5.683901 37 H 8.578985 6.487869 6.781072 6.303467 7.067088 38 H 10.039321 8.262413 8.510240 8.263377 8.882987 39 H 8.601804 7.243082 6.914355 7.064438 7.216399 40 H 6.851671 5.129232 4.619227 4.608387 4.789559 41 H 3.912894 3.807869 2.725421 3.871173 3.833173 42 H 5.363109 6.108965 5.433881 6.185456 6.093994 43 H 4.887212 5.066491 4.698357 5.102196 5.371842 44 H 2.733684 1.090367 2.190348 2.807905 4.226830 45 H 3.309036 1.090314 2.180516 2.761908 4.198672 46 H 6.023446 4.220531 2.781797 2.169516 1.092033 47 H 6.795328 4.715384 3.510903 2.171526 1.092348 48 H 5.800459 4.242377 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734893 6.613661 5.702192 0.000000 20 C 3.596573 2.537510 1.474677 4.227597 0.000000 21 C 4.716933 3.034775 2.503547 3.719584 1.400250 22 C 5.972915 4.411630 3.775461 2.453549 2.420880 23 C 6.316441 5.202717 4.266764 1.435436 2.792161 24 C 5.538486 4.939350 3.764800 2.453792 2.421013 25 C 4.155874 3.756634 2.486853 3.720107 1.399863 26 C 3.866640 6.243136 5.748590 10.258944 6.749641 27 C 4.882213 7.240929 6.555029 10.498497 7.364172 28 C 6.137884 8.534792 7.909064 11.834352 8.745691 29 C 6.585738 8.991417 8.551385 12.879870 9.539343 30 C 5.874187 8.214129 7.955368 12.694188 9.079971 31 C 4.527788 6.848307 6.598246 11.451442 7.747375 32 H 6.812173 8.021442 7.119143 8.896239 7.199074 33 H 5.697752 7.609055 7.193437 11.235035 8.049785 34 H 2.452975 4.195275 3.175512 7.072081 3.772356 35 H 2.120051 4.267312 4.329120 9.790053 5.699090 36 H 3.489708 1.079779 2.208781 6.611402 2.940069 37 H 4.822889 2.753567 2.729226 4.584742 2.161139 38 H 6.859515 5.077127 4.648612 2.675374 3.403673 39 H 6.179929 5.875687 4.633381 2.675760 3.403981 40 H 3.778665 4.023022 2.686510 4.593600 2.150938 41 H 4.904130 7.143524 6.283575 9.740588 6.905657 42 H 7.650927 10.059225 9.629226 13.898526 10.611243 43 H 6.517785 8.773201 8.654893 13.585937 9.854571 44 H 3.356328 5.095694 4.951266 9.787999 6.059515 45 H 2.579469 3.930872 3.509039 8.030003 4.423380 46 H 2.771819 4.805813 4.202432 8.590589 5.102910 47 H 2.697427 4.501055 4.416727 9.468530 5.611715 48 H 3.440356 5.716479 5.412513 10.249745 6.538520 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005931 9.042511 8.998184 7.904895 6.702710 27 C 8.679003 9.581282 9.337828 8.132039 7.056858 28 C 10.062202 10.964585 10.698347 9.472413 8.421645 29 C 10.818394 11.820464 11.681097 10.510625 9.378358 30 C 10.293837 11.396451 11.419674 10.343304 9.121413 31 C 8.937343 10.064393 10.147796 9.122060 7.867764 32 H 7.957341 8.390979 8.115212 7.366327 6.878029 33 H 9.046910 10.005282 10.067661 9.182946 8.135489 34 H 5.091753 5.978414 5.818375 4.709299 3.526899 35 H 6.793381 8.061471 8.385722 7.534694 6.162448 36 H 2.942637 4.261985 5.272405 5.281511 4.281310 37 H 1.084397 2.133401 3.385690 3.873405 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390748 2.142440 1.083569 41 H 8.239175 9.026526 8.651135 7.392603 6.419262 42 H 11.896396 12.887321 12.719948 11.529830 10.419490 43 H 11.021438 12.176225 12.282802 11.252769 9.998138 44 H 6.996835 8.149181 8.469537 7.717630 6.493467 45 H 5.341698 6.429150 6.724702 6.024336 4.851590 46 H 6.461647 7.448806 7.319193 6.159532 4.928045 47 H 6.817038 7.974623 8.117524 7.145050 5.828674 48 H 7.844140 8.946287 8.938135 7.824748 6.542662 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559816 5.492812 6.270284 7.037690 7.091140 33 H 3.049835 3.543600 3.918396 3.899882 3.446000 34 H 3.196770 3.609148 4.993488 5.876984 5.634935 35 H 2.758455 4.040158 4.998693 5.055747 4.099513 36 H 7.296785 8.316122 9.604952 10.031211 9.209444 37 H 8.304603 9.118386 10.487207 11.129022 10.480136 38 H 10.013833 10.597418 11.981601 12.807351 12.337618 39 H 8.131958 8.174667 9.461988 10.593002 10.567304 40 H 5.898295 6.137650 7.480703 8.486311 8.320384 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162204 1.083386 44 H 2.752662 3.992900 4.928457 4.987718 4.059039 45 H 3.461356 4.469138 5.690060 6.121646 5.430982 46 H 3.332391 3.678421 4.770648 5.476087 5.248250 47 H 4.010168 4.743001 5.666716 5.989909 5.425462 48 H 2.668746 3.205890 3.956660 4.270884 3.875541 31 32 33 34 35 31 C 0.000000 32 H 6.399887 0.000000 33 H 2.983889 4.162719 0.000000 34 H 4.434773 5.025336 4.939850 0.000000 35 H 2.823870 7.125631 4.717948 3.490892 0.000000 36 H 7.845968 8.835528 8.537870 5.235507 5.212384 37 H 9.101479 8.415098 9.218533 5.622230 6.806277 38 H 10.990921 9.137459 10.837003 6.999134 8.928239 39 H 9.422531 7.414198 9.463149 4.995935 8.072188 40 H 7.124749 6.525069 7.563306 2.752364 5.623864 41 H 3.367021 5.154747 4.126598 3.169566 4.522648 42 H 3.386795 7.796123 4.661881 6.930400 6.063031 43 H 2.135603 7.883696 3.961815 6.556505 4.572212 44 H 2.821670 5.161009 2.696186 3.633696 2.562636 45 H 4.113851 4.605384 3.796700 2.539876 3.070302 46 H 4.258918 7.389841 6.180188 2.647850 3.061402 47 H 4.432638 8.586481 6.758207 3.889013 2.512478 48 H 3.076704 7.833357 5.640772 3.742870 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.726904 2.457379 0.000000 39 H 6.291871 4.957346 4.303482 0.000000 40 H 4.747493 4.298105 4.956559 2.472106 0.000000 41 H 8.219261 8.790065 10.064974 7.332742 5.455351 42 H 11.095136 12.212092 13.878714 11.571439 9.507740 43 H 9.719470 11.124041 13.085625 11.529162 9.238629 44 H 5.985784 7.000205 8.945371 8.242331 6.075935 45 H 4.836388 5.447378 7.241154 6.598895 4.561306 46 H 5.816673 6.899130 8.475744 6.380788 4.040705 47 H 5.393023 7.007442 8.908441 7.556066 5.157868 48 H 6.714296 8.125845 9.936785 8.085785 5.700240 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475715 5.984668 4.538834 0.000000 45 H 4.538502 7.176812 6.087540 1.771950 0.000000 46 H 3.518046 6.435957 6.082675 4.762079 4.411338 47 H 4.911886 6.909356 6.005878 4.906864 4.853024 48 H 3.563916 5.172112 4.573720 4.424107 4.756262 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729731 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4764721563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4340159009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000014 0.000004 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3672 3572. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000104 0.000001933 0.000001323 2 9 0.000000355 0.000001956 0.000001235 3 9 -0.000001557 -0.000000573 -0.000000722 4 8 -0.000000403 -0.000000493 -0.000000312 5 7 0.000001651 -0.000000311 -0.000000002 6 7 0.000001806 -0.000001294 -0.000000246 7 7 0.000001963 -0.000001238 -0.000000403 8 7 -0.000000236 0.000000502 0.000000232 9 7 -0.000000072 -0.000003049 -0.000001976 10 6 0.000001967 -0.000001914 -0.000000673 11 6 0.000001790 -0.000000617 -0.000000020 12 6 0.000000952 0.000000300 0.000000507 13 6 -0.000000107 0.000000494 0.000000323 14 6 -0.000000505 0.000001242 0.000000650 15 6 -0.000001848 0.000001399 0.000000490 16 6 -0.000000170 0.000001002 0.000000629 17 6 0.000000095 0.000001231 0.000000890 18 6 -0.000000100 0.000000482 0.000000209 19 6 -0.000000103 -0.000002498 -0.000001592 20 6 -0.000000116 -0.000000311 -0.000000248 21 6 0.000000423 -0.000000279 -0.000000113 22 6 0.000000439 -0.000001101 -0.000000524 23 6 -0.000000032 -0.000001809 -0.000001072 24 6 -0.000000634 -0.000001667 -0.000001285 25 6 -0.000000504 -0.000001037 -0.000000817 26 6 -0.000000201 0.000000580 0.000000227 27 6 -0.000000811 -0.000000066 -0.000000343 28 6 -0.000001207 0.000000076 -0.000000110 29 6 -0.000000813 0.000000780 0.000000244 30 6 -0.000000219 0.000001373 0.000000717 31 6 -0.000000153 0.000001265 0.000000612 32 1 0.000002311 -0.000002421 -0.000001011 33 1 0.000001817 0.000000020 0.000000435 34 1 -0.000000489 -0.000000235 -0.000000318 35 1 -0.000000243 0.000001742 0.000001152 36 1 0.000000478 0.000001407 0.000001026 37 1 0.000000931 0.000000098 0.000000293 38 1 0.000000887 -0.000001117 -0.000000515 39 1 -0.000000994 -0.000002230 -0.000001645 40 1 -0.000000998 -0.000000959 -0.000000832 41 1 -0.000001124 -0.000000611 -0.000000588 42 1 -0.000000995 0.000000799 0.000000337 43 1 -0.000000093 0.000001919 0.000001214 44 1 0.000001375 0.000000795 0.000000908 45 1 0.000001244 0.000000308 0.000000423 46 1 -0.000001949 0.000000752 0.000000045 47 1 -0.000002004 0.000001908 0.000000724 48 1 -0.000001906 0.000001465 0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003049 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000294 RMS 0.000000072 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= 1.49D-10 DEPred=-1.74D-11 R=-8.52D+00 Trust test=-8.52D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00002 0.00214 0.00284 0.00490 Eigenvalues --- 0.00645 0.00881 0.00947 0.01180 0.01397 Eigenvalues --- 0.01443 0.01603 0.01829 0.01929 0.02058 Eigenvalues --- 0.02107 0.02129 0.02159 0.02166 0.02199 Eigenvalues --- 0.02211 0.02224 0.02242 0.02247 0.02254 Eigenvalues --- 0.02268 0.02280 0.02293 0.02400 0.02449 Eigenvalues --- 0.02558 0.02745 0.03715 0.04248 0.04673 Eigenvalues --- 0.04861 0.04970 0.05215 0.05486 0.05531 Eigenvalues --- 0.05672 0.05896 0.06466 0.06647 0.07093 Eigenvalues --- 0.07641 0.08512 0.09219 0.10091 0.11206 Eigenvalues --- 0.12954 0.13700 0.14991 0.15182 0.15609 Eigenvalues --- 0.15842 0.15910 0.15969 0.15986 0.16008 Eigenvalues --- 0.16015 0.16022 0.16208 0.16519 0.17501 Eigenvalues --- 0.18306 0.18837 0.19634 0.20342 0.21190 Eigenvalues --- 0.21988 0.22272 0.22785 0.23019 0.23136 Eigenvalues --- 0.23444 0.23516 0.24442 0.24731 0.24931 Eigenvalues --- 0.25028 0.25174 0.25461 0.25948 0.27293 Eigenvalues --- 0.28211 0.28885 0.29447 0.31423 0.31690 Eigenvalues --- 0.32219 0.32467 0.33977 0.34240 0.34521 Eigenvalues --- 0.34627 0.34850 0.34961 0.35025 0.35414 Eigenvalues --- 0.35437 0.35500 0.35513 0.35565 0.35757 Eigenvalues --- 0.35870 0.35985 0.36095 0.36211 0.36901 Eigenvalues --- 0.37101 0.38794 0.39657 0.41729 0.41945 Eigenvalues --- 0.42994 0.43420 0.44792 0.45376 0.45900 Eigenvalues --- 0.46294 0.46724 0.47082 0.47141 0.47877 Eigenvalues --- 0.48057 0.48398 0.49866 0.51399 0.51615 Eigenvalues --- 0.52208 0.53526 0.54295 0.55972 0.59595 Eigenvalues --- 0.62252 0.63939 1.27247 Eigenvalue 1 is 2.17D-11 Eigenvector: D35 D33 D38 D63 D36 1 -0.25509 -0.25326 -0.22678 0.22599 -0.22496 D34 D65 D32 D30 D37 1 -0.22004 0.21065 -0.21017 -0.20835 -0.19173 Eigenvalue 2 is 2.32D-05 Eigenvector: D18 D19 D17 D13 D31 1 -0.32709 -0.31469 -0.27687 0.22375 -0.21724 D32 D30 D37 D38 D36 1 -0.20123 -0.18363 -0.18237 -0.16636 -0.14876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-3.23783971D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.30303 0.16438 0.24239 0.01724 0.27295 Iteration 1 RMS(Cart)= 0.00010341 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 3.27538 0.00000 0.00000 0.00001 0.00001 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 -0.00001 -0.00001 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00001 0.00001 1.90064 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00001 0.00001 1.86965 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00001 0.00001 2.09925 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 -0.00001 -0.00001 3.12760 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 -0.00001 -0.00001 -0.00002 1.26446 D6 -0.84895 0.00000 0.00000 -0.00001 -0.00001 -0.84897 D7 -2.94999 0.00000 0.00000 -0.00001 -0.00001 -2.95000 D8 0.00508 0.00000 0.00000 0.00002 0.00002 0.00509 D9 3.08667 0.00000 0.00000 -0.00001 -0.00001 3.08666 D10 -0.00608 0.00000 0.00000 -0.00002 -0.00002 -0.00611 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00001 0.00001 -3.08131 D13 0.06781 0.00000 0.00000 0.00003 0.00003 0.06784 D14 -1.58259 0.00000 0.00000 -0.00001 -0.00002 -1.58261 D15 2.55897 0.00000 0.00000 -0.00002 -0.00002 2.55895 D16 0.51527 0.00000 0.00000 -0.00002 -0.00002 0.51525 D17 1.48601 0.00000 0.00000 -0.00004 -0.00005 1.48596 D18 -0.65562 0.00000 -0.00001 -0.00005 -0.00005 -0.65567 D19 -2.69932 0.00000 -0.00001 -0.00005 -0.00005 -2.69937 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 -0.00001 -0.00001 -0.00086 D23 -3.13534 0.00000 0.00000 -0.00001 -0.00001 -3.13535 D24 0.00412 0.00000 0.00000 0.00002 0.00002 0.00414 D25 3.13783 0.00000 0.00000 -0.00001 -0.00001 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00001 0.00001 -3.13582 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13629 0.00000 0.00000 -0.00001 -0.00001 -3.13630 D30 0.95272 0.00000 0.00000 -0.00009 -0.00009 0.95263 D31 3.07485 0.00000 0.00000 -0.00010 -0.00010 3.07475 D32 -1.09202 0.00000 0.00000 -0.00010 -0.00010 -1.09212 D33 3.07681 0.00000 0.00000 -0.00008 -0.00008 3.07673 D34 -1.08424 0.00000 0.00000 -0.00009 -0.00009 -1.08433 D35 1.03206 0.00000 0.00000 -0.00009 -0.00009 1.03198 D36 -1.11123 0.00000 0.00000 -0.00009 -0.00009 -1.11131 D37 1.01091 0.00000 0.00000 -0.00009 -0.00009 1.01082 D38 3.12722 0.00000 0.00000 -0.00009 -0.00009 3.12712 D39 -1.04233 0.00000 0.00000 -0.00002 -0.00002 -1.04235 D40 1.08946 0.00000 0.00000 -0.00003 -0.00003 1.08943 D41 -3.13060 0.00000 0.00000 -0.00002 -0.00003 -3.13062 D42 3.12829 0.00000 0.00000 -0.00002 -0.00002 3.12827 D43 -1.02310 0.00000 0.00000 -0.00003 -0.00003 -1.02313 D44 1.04003 0.00000 0.00000 -0.00002 -0.00002 1.04001 D45 1.02373 0.00000 0.00000 -0.00002 -0.00002 1.02371 D46 -3.12767 0.00000 0.00000 -0.00002 -0.00002 -3.12769 D47 -1.06454 0.00000 0.00000 -0.00002 -0.00002 -1.06456 D48 -0.02879 0.00000 0.00000 0.00005 0.00005 -0.02874 D49 -3.13849 0.00000 0.00000 0.00004 0.00004 -3.13845 D50 2.04345 0.00000 0.00000 0.00005 0.00005 2.04350 D51 -1.06626 0.00000 0.00000 0.00004 0.00004 -1.06621 D52 -2.13104 0.00000 0.00000 0.00004 0.00004 -2.13100 D53 1.04244 0.00000 0.00000 0.00004 0.00004 1.04248 D54 1.00705 0.00000 0.00000 -0.00001 -0.00001 1.00704 D55 3.10352 0.00000 0.00000 -0.00002 -0.00002 3.10350 D56 -1.08916 0.00000 0.00000 -0.00001 -0.00001 -1.08918 D57 -1.13154 0.00000 0.00000 -0.00001 -0.00001 -1.13155 D58 0.96493 0.00000 0.00000 -0.00001 -0.00001 0.96492 D59 3.05543 0.00000 0.00000 -0.00001 -0.00001 3.05542 D60 3.08502 0.00000 0.00000 -0.00001 -0.00001 3.08501 D61 -1.10170 0.00000 0.00000 -0.00001 -0.00001 -1.10171 D62 0.98880 0.00000 0.00000 -0.00001 -0.00001 0.98879 D63 2.36969 0.00000 0.00000 0.00005 0.00006 2.36974 D64 -0.78750 0.00000 0.00000 0.00004 0.00004 -0.78746 D65 -1.76456 0.00000 0.00001 0.00005 0.00005 -1.76451 D66 1.36144 0.00000 0.00000 0.00003 0.00003 1.36148 D67 0.30966 0.00000 0.00000 0.00004 0.00005 0.30971 D68 -2.84753 0.00000 0.00000 0.00003 0.00003 -2.84750 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00001 0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00001 0.00001 -0.02643 D73 2.83196 0.00000 0.00000 0.00003 0.00003 2.83199 D74 -0.30741 0.00000 0.00000 0.00003 0.00002 -0.30739 D75 -0.32082 0.00000 0.00000 0.00002 0.00002 -0.32080 D76 2.82299 0.00000 0.00000 0.00001 0.00001 2.82300 D77 3.13259 0.00000 0.00000 -0.00001 -0.00001 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02754 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 -0.00001 -0.00001 -3.10967 D102 0.02721 0.00000 0.00000 -0.00001 -0.00001 0.02720 D103 0.00176 0.00000 0.00000 -0.00001 0.00000 0.00175 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00001 0.00001 -0.02213 D106 3.10872 0.00000 0.00000 0.00001 0.00001 3.10873 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 3.13917 0.00000 0.00000 0.00001 0.00001 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000604 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-2.727305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992944 7.927625 6.677247 2 9 0 -2.006942 10.812436 2.835649 3 9 0 2.412026 9.469247 -0.000109 4 8 0 1.072954 8.393457 4.471298 5 7 0 1.117240 11.169715 5.084467 6 7 0 2.151741 10.906528 5.914776 7 7 0 2.699691 12.550834 4.462437 8 7 0 -0.511402 7.358229 6.486230 9 7 0 3.789899 4.281969 11.978510 10 6 0 3.071516 11.759285 5.503240 11 6 0 1.464093 12.145321 4.227328 12 6 0 -0.104927 10.396190 5.145304 13 6 0 -0.064509 9.169052 4.193453 14 6 0 -1.365235 8.319493 4.372178 15 6 0 -1.373825 7.104302 3.433536 16 6 0 -1.499420 7.859334 5.800372 17 6 0 -2.209286 7.235592 8.040526 18 6 0 -0.890958 7.007096 7.765321 19 6 0 2.997923 4.744307 11.268375 20 6 0 0.109691 6.428983 8.681377 21 6 0 -0.108403 6.398396 10.064201 22 6 0 0.832836 5.843567 10.916329 23 6 0 2.017558 5.316213 10.389578 24 6 0 2.251344 5.349024 9.010493 25 6 0 1.300640 5.902678 8.167311 26 6 0 0.062468 9.652378 2.751366 27 6 0 1.187973 9.325378 1.997145 28 6 0 1.313261 9.799561 0.701565 29 6 0 0.352981 10.600177 0.105784 30 6 0 -0.775536 10.932564 0.846841 31 6 0 -0.899219 10.457770 2.141286 32 1 0 4.042589 11.816580 5.974351 33 1 0 0.794639 12.524759 3.468850 34 1 0 0.904559 7.946495 5.320460 35 1 0 -2.219828 8.957096 4.135873 36 1 0 -2.757803 7.021931 8.945734 37 1 0 -1.011606 6.825450 10.485825 38 1 0 0.658232 5.825358 11.985880 39 1 0 3.170084 4.940588 8.605383 40 1 0 1.475469 5.924389 7.098160 41 1 0 1.961253 8.705320 2.430156 42 1 0 0.485488 10.953680 -0.909458 43 1 0 -1.558833 11.555867 0.432517 44 1 0 -0.946224 11.045237 4.900645 45 1 0 -0.210391 10.061511 6.177608 46 1 0 -0.494658 6.482366 3.614644 47 1 0 -2.270438 6.502958 3.599951 48 1 0 -1.365118 7.426720 2.389966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904306 0.000000 3 F 8.727966 5.419682 0.000000 4 O 4.649165 4.244121 4.789981 0.000000 5 N 5.471901 3.865920 5.515522 2.843510 0.000000 6 N 5.993580 5.175376 6.092569 3.092400 1.352359 7 N 7.660648 5.274548 5.430769 4.464318 2.190561 8 N 2.553184 5.243561 7.421282 2.764387 4.375482 9 N 9.348859 12.642875 13.126070 8.980221 10.105048 10 C 7.268946 5.814060 5.997171 4.048204 2.083785 11 C 6.607287 3.970068 5.092266 3.780079 1.344173 12 C 4.096499 3.020832 5.802547 2.419221 1.447665 13 C 4.035605 2.883988 4.879478 1.404481 2.488592 14 C 2.848919 2.997911 5.891225 2.441323 3.846272 15 C 3.717670 3.809012 5.631657 2.953912 5.045648 16 C 1.733260 4.215207 7.178914 2.944287 4.279959 17 C 1.718010 6.318663 9.539264 4.985292 5.939814 18 C 2.539610 6.326745 8.790551 4.077932 5.342961 19 C 8.191608 11.531771 12.233032 7.951230 9.113921 20 C 3.986076 7.607058 9.482202 4.744660 6.035517 21 C 4.704314 8.679871 10.820029 6.054456 7.004673 22 C 6.078627 9.902091 11.610686 6.935274 7.903124 23 C 6.760621 10.171869 11.195932 6.737043 7.950992 24 C 6.292517 9.279578 9.909239 5.591196 7.111985 25 C 4.975496 7.966959 8.981222 4.462772 6.105673 26 C 5.265250 2.373877 3.622786 2.358841 2.976276 27 C 6.429396 3.622417 2.346919 2.646344 3.596963 28 C 7.599758 4.074798 1.344893 4.030603 4.596257 29 C 7.843588 3.614755 2.351571 4.944258 5.069098 30 C 6.923886 2.342253 3.608209 4.795901 4.647184 31 C 5.600023 1.354613 4.065353 3.685079 3.638033 32 H 8.069495 6.888873 6.622906 4.774481 3.125379 33 H 6.765592 3.343927 4.897527 4.260284 2.133175 34 H 4.126954 4.781709 5.735825 0.974273 3.238838 35 H 2.848877 2.275564 6.230789 3.357471 4.114795 36 H 2.453896 7.229444 10.618126 6.047839 6.865090 37 H 4.432353 8.684005 11.343092 6.555804 7.251158 38 H 6.777329 10.756432 12.649809 7.952111 8.740844 39 H 7.114984 9.724712 9.753866 5.780218 7.443994 40 H 4.914960 7.361331 7.989279 3.627495 5.629986 41 H 6.571655 4.511200 2.587078 2.247797 3.719001 42 H 8.877758 4.500887 2.596537 5.987687 6.030996 43 H 7.363251 2.555099 4.506537 5.765318 5.380624 44 H 4.130966 2.333137 6.146461 3.360559 2.075372 45 H 3.541992 3.867838 6.737361 2.709404 2.045893 46 H 4.208294 4.652241 5.516948 2.616015 5.170091 47 H 3.467195 4.384654 6.609446 3.938464 5.954727 48 H 4.613188 3.474715 4.914386 3.348241 5.237600 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473177 6.431951 0.000000 9 N 9.128922 11.227379 7.624284 0.000000 10 C 1.320054 1.359439 5.759589 9.917432 0.000000 11 C 2.203396 1.321521 5.649910 11.283728 2.088249 12 C 2.438254 3.602038 3.345522 9.962233 3.475045 13 C 3.300536 4.376026 2.955608 9.967305 4.273114 14 C 4.630494 5.868220 2.474324 10.036599 5.726800 15 C 5.748312 6.878727 3.182325 10.375268 6.761184 16 C 4.757042 6.436829 1.302953 8.885034 6.015926 17 C 6.083843 8.071714 2.305143 7.760273 7.401925 18 C 5.280918 7.384770 1.379648 6.862049 6.587982 19 C 8.206705 10.361061 6.482041 1.159860 9.080315 20 C 5.645570 7.873031 2.463316 5.387457 6.876415 21 C 6.530637 8.781665 3.726333 4.831212 7.723560 22 C 7.237998 9.493435 4.871032 3.508709 8.325200 23 C 7.161946 9.377422 5.079527 2.595296 8.154772 24 C 6.362329 8.529472 4.247537 3.509257 7.352887 25 C 5.553089 7.738308 2.868476 4.832013 6.673314 26 C 3.993134 4.275951 4.420595 11.308194 4.589798 27 C 4.333211 4.332034 5.187431 11.481884 4.665227 28 C 5.394998 4.861672 6.538490 12.796369 5.476136 29 C 6.088824 5.319073 7.208848 13.881420 6.153576 30 C 5.852658 5.269586 6.681943 13.747280 6.096338 31 C 4.873292 4.766635 5.351271 12.525947 5.363154 32 H 2.099298 2.151368 6.393571 9.637643 1.080837 33 H 3.231556 2.148748 6.123999 12.220045 3.147835 34 H 3.266568 5.015838 1.926142 8.129181 4.389360 35 H 5.106407 6.101087 3.316515 10.930718 6.141684 36 H 6.955603 8.969557 3.347921 7.718649 8.262823 37 H 6.896118 9.101370 4.065810 5.634879 8.114232 38 H 8.056498 10.295716 5.827854 3.491338 9.113729 39 H 6.623354 8.677621 4.887651 3.492269 7.491838 40 H 5.165215 7.235712 2.525472 5.645525 6.255969 41 H 4.126037 4.411738 4.937653 10.680873 4.472498 42 H 7.024870 6.025849 8.283554 14.883904 6.961267 43 H 6.651704 5.946868 7.440747 14.657029 6.869770 44 H 3.262681 3.968821 4.036977 10.875148 4.124951 45 H 2.522460 4.196083 2.737442 9.113501 3.756079 46 H 5.645108 6.910059 3.002236 9.651603 6.643062 47 H 6.656238 7.875459 3.486589 10.576424 7.732267 48 H 6.074673 6.861075 4.184842 11.331543 6.938827 11 12 13 14 15 11 C 0.000000 12 C 2.522690 0.000000 13 C 3.346036 1.553552 0.000000 14 C 4.760572 2.549269 1.563835 0.000000 15 C 5.839158 3.921324 2.560268 1.535517 0.000000 16 C 5.443029 2.968057 2.521213 1.506483 2.487520 17 C 7.220779 4.774937 4.810230 3.917148 4.683971 18 C 6.668210 4.355260 4.256208 3.668889 4.359698 19 C 10.329763 8.891764 8.888834 8.909357 9.277200 20 C 7.372211 5.318704 5.261158 4.931393 5.495153 21 C 8.340802 6.338605 6.491852 6.137538 6.787143 22 C 9.211587 7.410163 7.553883 7.334007 7.902594 23 C 9.215008 7.603521 7.587578 7.528087 7.942622 24 C 8.347940 6.779793 6.569601 6.589181 6.879338 25 C 7.383819 5.594622 5.322065 5.229811 5.568239 26 C 3.218352 2.512413 1.526219 2.538099 3.003496 27 C 3.605834 3.567791 2.533163 3.629250 3.682283 28 C 4.237493 4.702557 3.806452 4.778948 4.684925 29 C 4.539732 5.064391 4.351029 5.133800 5.126104 30 C 4.232542 4.383401 3.849071 4.427628 4.658813 31 C 3.575562 3.107864 2.562992 3.125104 3.625040 32 H 3.131900 4.461694 5.200890 6.636350 7.615697 33 H 1.080477 2.854912 3.538920 4.813036 5.838223 34 H 4.374718 2.655324 1.924547 2.488038 3.075842 35 H 4.872825 2.750045 2.166482 1.092111 2.154495 36 H 8.144747 5.732944 5.869253 4.953820 5.683881 37 H 8.578980 6.487944 6.781107 6.303483 7.067088 38 H 10.039247 8.262470 8.510262 8.263389 8.882991 39 H 8.601509 7.243027 6.914306 7.064428 7.216423 40 H 6.851409 5.129163 4.619166 4.608373 4.789586 41 H 3.912877 3.807909 2.725431 3.871154 3.833115 42 H 5.363231 6.108971 5.433884 6.185450 6.093961 43 H 4.887344 5.066463 4.698354 5.102208 5.371851 44 H 2.733710 1.090367 2.190346 2.807941 4.226846 45 H 3.309042 1.090314 2.180513 2.761859 4.198642 46 H 6.023384 4.220525 2.781785 2.169516 1.092034 47 H 6.795336 4.715380 3.510900 2.171526 1.092347 48 H 5.800477 4.242373 2.824867 2.173985 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734891 6.613663 5.702193 0.000000 20 C 3.596572 2.537511 1.474677 4.227597 0.000000 21 C 4.716938 3.034776 2.503549 3.719585 1.400251 22 C 5.972919 4.411631 3.775463 2.453551 2.420881 23 C 6.316439 5.202718 4.266764 1.435436 2.792161 24 C 5.538480 4.939352 3.764800 2.453792 2.421013 25 C 4.155868 3.756636 2.486853 3.720106 1.399864 26 C 3.866644 6.243151 5.748590 10.258923 6.749633 27 C 4.882202 7.240927 6.555016 10.498468 7.364153 28 C 6.137873 8.534790 7.909051 11.834321 8.745672 29 C 6.585738 8.991428 8.551381 12.879844 9.539332 30 C 5.874200 8.214156 7.955375 12.694168 9.079969 31 C 4.527805 6.848339 6.598256 11.451425 7.747375 32 H 6.812043 8.021252 7.118890 8.895789 7.198742 33 H 5.697797 7.609145 7.193435 11.234878 8.049726 34 H 2.452962 4.195256 3.175483 7.072049 3.772323 35 H 2.120053 4.267318 4.329121 9.790051 5.699090 36 H 3.489710 1.079779 2.208779 6.611401 2.940067 37 H 4.822899 2.753569 2.729230 4.584743 2.161140 38 H 6.859521 5.077129 4.648614 2.675376 3.403675 39 H 6.179921 5.875689 4.633381 2.675760 3.403983 40 H 3.778654 4.023024 2.686510 4.593599 2.150939 41 H 4.904110 7.143511 6.283554 9.740555 6.905632 42 H 7.650925 10.059235 9.629222 13.898498 10.611231 43 H 6.517803 8.773236 8.654905 13.585919 9.854573 44 H 3.356414 5.095839 4.951364 9.788054 6.059595 45 H 2.579435 3.930886 3.509053 8.030059 4.423412 46 H 2.771821 4.805802 4.202441 8.590609 5.102928 47 H 2.697420 4.501022 4.416721 9.468538 5.611717 48 H 3.440358 5.716466 5.412518 10.249762 6.538532 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789245 2.426716 1.399145 0.000000 25 C 2.414401 2.789164 2.407568 1.386119 0.000000 26 C 8.005945 9.042519 8.998166 7.904854 6.702670 27 C 8.679009 9.581283 9.337802 8.131986 7.056806 28 C 10.062207 10.964585 10.698320 9.472358 8.421593 29 C 10.818406 11.820470 11.681075 10.510578 9.378314 30 C 10.293856 11.396463 11.419659 10.343266 9.121379 31 C 8.937365 10.064407 10.147784 9.122025 7.867733 32 H 7.957030 8.390623 8.114786 7.365868 6.877616 33 H 9.046904 10.005236 10.067529 9.182754 8.135326 34 H 5.091736 5.978395 5.818342 4.709250 3.526844 35 H 6.793389 8.061477 8.385720 7.534686 6.162439 36 H 2.942632 4.261981 5.272403 5.281512 4.281312 37 H 1.084397 2.133400 3.385690 3.873407 3.401984 38 H 2.146848 1.083862 2.157586 3.408493 3.873001 39 H 3.873220 3.408602 2.157026 1.083982 2.147637 40 H 3.395693 3.872716 3.390748 2.142439 1.083568 41 H 8.239175 9.026522 8.651105 7.392544 6.419202 42 H 11.896407 12.887325 12.719925 11.529781 10.419445 43 H 11.021460 12.176238 12.282789 11.252734 9.998108 44 H 6.996955 8.149288 8.469599 7.717651 6.493491 45 H 5.341762 6.429219 6.724753 6.024360 4.851600 46 H 6.461658 7.448820 7.319212 6.159560 4.928073 47 H 6.817027 7.974616 8.117531 7.145071 5.828697 48 H 7.844149 8.946299 8.938151 7.824769 6.542682 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428904 1.384948 0.000000 30 C 2.443019 2.785968 2.380730 1.390394 0.000000 31 C 1.394882 2.378962 2.720498 2.394067 1.384311 32 H 5.559925 5.493003 6.270556 7.037963 7.091345 33 H 3.049825 3.543539 3.918360 3.899909 3.446080 34 H 3.196779 3.609164 4.993504 5.876999 5.634944 35 H 2.758469 4.040161 4.998694 5.055758 4.099536 36 H 7.296806 8.316123 9.604953 10.031228 9.209479 37 H 8.304638 9.118414 10.487235 11.129057 10.480178 38 H 10.013854 10.597433 11.981616 12.807372 12.337644 39 H 8.131898 8.174592 9.461910 10.592932 10.567245 40 H 5.898228 6.137567 7.480622 8.486242 8.320327 41 H 2.146038 1.081634 2.145993 3.402900 3.867495 42 H 3.908192 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752621 3.992872 4.928414 4.987656 4.058961 45 H 3.461355 4.469181 5.690095 6.121650 5.430948 46 H 3.332359 3.678351 4.770575 5.476036 5.248228 47 H 4.010161 4.742957 5.666669 5.989886 5.425473 48 H 2.668738 3.205852 3.956613 4.270853 3.875537 31 32 33 34 35 31 C 0.000000 32 H 6.400017 0.000000 33 H 2.983961 4.162719 0.000000 34 H 4.434779 5.025173 4.939741 0.000000 35 H 2.823900 7.125624 4.718067 3.490896 0.000000 36 H 7.846008 8.835333 8.537987 5.235487 5.212393 37 H 9.101522 8.414848 9.218600 5.622226 6.806291 38 H 10.990948 9.137127 10.836992 6.999123 8.928249 39 H 9.422477 7.413694 9.462894 4.995878 8.072175 40 H 7.124696 6.524644 7.563089 2.752285 5.623849 41 H 3.367021 5.154922 4.126498 3.169586 4.522643 42 H 3.386795 7.796434 4.661914 6.930415 6.063040 43 H 2.135602 7.883896 3.961931 6.556512 4.572239 44 H 2.821594 5.161014 2.696225 3.633709 2.562670 45 H 4.113806 4.605369 3.796715 2.539903 3.070220 46 H 4.258908 7.389768 6.180134 2.647884 3.061402 47 H 4.432661 8.586423 6.758252 3.889030 2.512482 48 H 3.076714 7.833389 5.640793 3.742913 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336598 0.000000 38 H 4.726899 2.457379 0.000000 39 H 6.291874 4.957348 4.303484 0.000000 40 H 4.747496 4.298107 4.956560 2.472105 0.000000 41 H 8.219248 8.790085 10.064984 7.332660 5.455257 42 H 11.095152 12.212127 13.878734 11.571367 9.507669 43 H 9.719515 11.124086 13.085653 11.529107 9.238578 44 H 5.985946 7.000365 8.945500 8.242318 6.075916 45 H 4.836411 5.447455 7.241238 6.598906 4.561285 46 H 5.816655 6.899135 8.475754 6.380822 4.040745 47 H 5.392982 7.007419 8.908426 7.556099 5.157909 48 H 6.714278 8.125850 9.936794 8.085810 5.700266 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475707 5.984604 4.538745 0.000000 45 H 4.538577 7.176818 6.087484 1.771948 0.000000 46 H 3.517959 6.435902 6.082665 4.762091 4.411334 47 H 4.911825 6.909329 6.005906 4.906898 4.852978 48 H 3.563871 5.172078 4.573728 4.424099 4.756233 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319075 0.0729740 0.0655476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4776000720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4351439601 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000030 -0.000020 0.000022 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3646 3489. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001699 0.000001806 0.000001341 2 9 -0.000000767 0.000001303 0.000000578 3 9 -0.000001709 -0.000000320 -0.000000575 4 8 -0.000000983 0.000001431 -0.000003866 5 7 0.000002826 -0.000001904 -0.000001808 6 7 0.000000725 -0.000000057 0.000000136 7 7 0.000002522 -0.000002669 -0.000001523 8 7 0.000000238 0.000000182 0.000000857 9 7 -0.000000290 -0.000002950 -0.000001815 10 6 0.000002233 -0.000001763 -0.000000520 11 6 0.000000522 0.000001858 0.000001836 12 6 0.000000463 -0.000000088 0.000001580 13 6 0.000001172 -0.000000154 0.000000872 14 6 0.000000194 0.000000503 0.000000726 15 6 -0.000001509 0.000000787 0.000000521 16 6 -0.000002657 0.000001562 -0.000000562 17 6 0.000000157 0.000001443 0.000000510 18 6 -0.000000215 -0.000000258 0.000001079 19 6 -0.000000051 -0.000002593 -0.000002083 20 6 0.000000321 -0.000000548 -0.000000239 21 6 0.000000783 -0.000000500 -0.000000784 22 6 0.000001085 -0.000001195 -0.000001054 23 6 -0.000000222 -0.000001664 -0.000000735 24 6 -0.000000580 -0.000001898 -0.000000518 25 6 -0.000001362 -0.000000468 -0.000000249 26 6 0.000000909 0.000000231 0.000000977 27 6 -0.000001792 -0.000000269 0.000000611 28 6 -0.000000669 -0.000000229 -0.000000609 29 6 -0.000000714 0.000000795 0.000000459 30 6 -0.000000804 0.000001277 0.000000803 31 6 0.000000443 0.000001784 0.000000864 32 1 0.000002430 -0.000002333 -0.000000889 33 1 0.000001782 -0.000000501 0.000000591 34 1 -0.000001131 -0.000000470 0.000000122 35 1 -0.000000165 0.000002513 0.000000975 36 1 0.000000287 0.000001642 0.000000875 37 1 0.000000707 0.000000232 0.000000289 38 1 0.000001000 -0.000001066 -0.000000749 39 1 -0.000001237 -0.000002177 -0.000001501 40 1 -0.000001020 -0.000001040 -0.000001087 41 1 -0.000000925 -0.000000873 -0.000000352 42 1 -0.000000957 0.000000799 0.000000252 43 1 -0.000000017 0.000001908 0.000001074 44 1 0.000002218 0.000001028 0.000001340 45 1 0.000001639 0.000000617 0.000000790 46 1 -0.000002359 0.000000995 0.000000014 47 1 -0.000002260 0.000001642 0.000000679 48 1 -0.000001961 0.000001649 0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003866 RMS 0.000001291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002504 RMS 0.000000535 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= 2.39D-10 DEPred=-2.73D-11 R=-8.75D+00 Trust test=-8.75D+00 RLast= 3.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00012 0.00243 0.00287 0.00345 Eigenvalues --- 0.00464 0.00673 0.00922 0.00999 0.01220 Eigenvalues --- 0.01634 0.01727 0.01855 0.01953 0.02047 Eigenvalues --- 0.02074 0.02128 0.02153 0.02166 0.02192 Eigenvalues --- 0.02211 0.02221 0.02236 0.02241 0.02249 Eigenvalues --- 0.02251 0.02283 0.02311 0.02354 0.02422 Eigenvalues --- 0.02524 0.02740 0.03086 0.04246 0.04413 Eigenvalues --- 0.04709 0.04909 0.05193 0.05397 0.05474 Eigenvalues --- 0.05634 0.05903 0.06185 0.06550 0.06698 Eigenvalues --- 0.07389 0.08374 0.08569 0.09278 0.11312 Eigenvalues --- 0.11695 0.13495 0.14587 0.15255 0.15690 Eigenvalues --- 0.15812 0.15904 0.15957 0.15985 0.16005 Eigenvalues --- 0.16012 0.16026 0.16209 0.16281 0.17173 Eigenvalues --- 0.18761 0.19168 0.19376 0.21086 0.21566 Eigenvalues --- 0.21985 0.22079 0.22401 0.22933 0.23059 Eigenvalues --- 0.23328 0.23601 0.24569 0.24593 0.24773 Eigenvalues --- 0.24887 0.25066 0.25514 0.25726 0.25986 Eigenvalues --- 0.27941 0.28843 0.29474 0.29529 0.30446 Eigenvalues --- 0.31985 0.32263 0.33050 0.34091 0.34471 Eigenvalues --- 0.34598 0.34649 0.34830 0.35019 0.35368 Eigenvalues --- 0.35445 0.35476 0.35539 0.35563 0.35666 Eigenvalues --- 0.35742 0.35894 0.36028 0.36129 0.36881 Eigenvalues --- 0.38071 0.38995 0.40080 0.41765 0.42178 Eigenvalues --- 0.42936 0.43688 0.44533 0.45328 0.45767 Eigenvalues --- 0.46202 0.46476 0.46924 0.47017 0.47184 Eigenvalues --- 0.48101 0.48369 0.49113 0.50248 0.50898 Eigenvalues --- 0.52571 0.53336 0.54095 0.55745 0.59775 Eigenvalues --- 0.61886 0.64846 1.26383 Eigenvalue 1 is 2.90D-09 Eigenvector: D18 D19 D63 D17 D65 1 -0.33321 -0.30782 -0.26775 -0.26513 -0.24442 D67 D13 D15 D16 D64 1 -0.22339 0.19163 -0.19009 -0.16470 -0.14179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-1.69048765D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03244 0.54346 0.16410 0.25117 0.00884 Iteration 1 RMS(Cart)= 0.00010218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 -0.00001 0.00000 -0.00001 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 -0.00001 -0.00001 1.86061 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00001 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 -0.00001 0.00000 -0.00001 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 -0.00001 0.00000 -0.00001 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 -0.00001 0.00000 -0.00001 2.09924 A67 2.13975 0.00000 0.00001 0.00000 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 -0.00001 0.00000 -0.00001 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12760 0.00000 0.00001 0.00000 0.00002 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00001 0.00001 -3.11309 D5 1.26446 0.00000 0.00002 -0.00001 0.00001 1.26447 D6 -0.84897 0.00000 0.00001 -0.00001 0.00001 -0.84896 D7 -2.95000 0.00000 0.00001 -0.00001 0.00001 -2.95000 D8 0.00509 0.00000 -0.00002 0.00000 -0.00002 0.00508 D9 3.08666 0.00000 0.00001 0.00000 0.00001 3.08667 D10 -0.00611 0.00000 0.00002 -0.00001 0.00002 -0.00609 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08131 0.00000 -0.00001 -0.00001 -0.00001 -3.08132 D13 0.06784 0.00000 -0.00003 0.00000 -0.00003 0.06781 D14 -1.58261 0.00000 0.00001 0.00000 0.00001 -1.58260 D15 2.55895 0.00000 0.00002 0.00000 0.00001 2.55896 D16 0.51525 0.00000 0.00002 0.00000 0.00001 0.51526 D17 1.48596 0.00000 0.00004 0.00000 0.00004 1.48600 D18 -0.65567 0.00000 0.00005 0.00000 0.00004 -0.65563 D19 -2.69937 0.00000 0.00005 0.00000 0.00005 -2.69932 D20 -0.00262 0.00000 0.00001 0.00000 0.00001 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00001 0.00000 0.00000 -0.00086 D23 -3.13535 0.00000 0.00001 0.00000 0.00001 -3.13534 D24 0.00414 0.00000 -0.00002 0.00001 -0.00001 0.00412 D25 3.13782 0.00000 0.00001 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00001 -0.00852 D27 -3.13582 0.00000 -0.00001 0.00000 -0.00001 -3.13583 D28 0.01516 0.00000 0.00000 0.00000 -0.00001 0.01515 D29 -3.13630 0.00000 0.00001 0.00000 0.00000 -3.13630 D30 0.95263 0.00000 0.00009 0.00000 0.00009 0.95272 D31 3.07475 0.00000 0.00009 0.00000 0.00010 3.07485 D32 -1.09212 0.00000 0.00010 0.00000 0.00010 -1.09203 D33 3.07673 0.00000 0.00008 0.00000 0.00008 3.07681 D34 -1.08433 0.00000 0.00008 0.00000 0.00009 -1.08424 D35 1.03198 0.00000 0.00009 0.00000 0.00009 1.03207 D36 -1.11131 0.00000 0.00008 0.00000 0.00009 -1.11122 D37 1.01082 0.00000 0.00009 0.00000 0.00009 1.01090 D38 3.12712 0.00000 0.00009 0.00000 0.00009 3.12722 D39 -1.04235 0.00000 0.00002 0.00000 0.00003 -1.04233 D40 1.08943 0.00000 0.00003 0.00000 0.00003 1.08946 D41 -3.13062 0.00000 0.00002 0.00000 0.00003 -3.13060 D42 3.12827 0.00000 0.00002 0.00000 0.00002 3.12830 D43 -1.02313 0.00000 0.00002 0.00000 0.00003 -1.02310 D44 1.04001 0.00000 0.00002 0.00000 0.00002 1.04003 D45 1.02371 0.00000 0.00002 0.00000 0.00002 1.02373 D46 -3.12769 0.00000 0.00002 0.00000 0.00003 -3.12766 D47 -1.06456 0.00000 0.00002 0.00000 0.00002 -1.06454 D48 -0.02874 0.00000 -0.00004 0.00000 -0.00005 -0.02879 D49 -3.13845 0.00000 -0.00004 0.00000 -0.00004 -3.13849 D50 2.04350 0.00000 -0.00005 0.00000 -0.00005 2.04345 D51 -1.06621 0.00000 -0.00004 0.00000 -0.00004 -1.06625 D52 -2.13100 0.00000 -0.00004 0.00000 -0.00005 -2.13104 D53 1.04248 0.00000 -0.00004 0.00000 -0.00004 1.04244 D54 1.00704 0.00000 0.00001 0.00000 0.00001 1.00705 D55 3.10350 0.00000 0.00002 0.00000 0.00001 3.10352 D56 -1.08918 0.00000 0.00001 0.00000 0.00001 -1.08916 D57 -1.13155 0.00000 0.00001 0.00000 0.00001 -1.13154 D58 0.96492 0.00000 0.00001 0.00000 0.00001 0.96493 D59 3.05542 0.00000 0.00001 0.00000 0.00001 3.05543 D60 3.08501 0.00000 0.00001 0.00000 0.00001 3.08502 D61 -1.10171 0.00000 0.00001 0.00000 0.00001 -1.10170 D62 0.98879 0.00000 0.00001 0.00000 0.00001 0.98880 D63 2.36974 0.00000 -0.00006 -0.00001 -0.00007 2.36968 D64 -0.78746 0.00000 -0.00004 -0.00001 -0.00004 -0.78750 D65 -1.76451 0.00000 -0.00005 -0.00001 -0.00006 -1.76456 D66 1.36148 0.00000 -0.00003 -0.00001 -0.00004 1.36144 D67 0.30971 0.00000 -0.00005 -0.00001 -0.00006 0.30965 D68 -2.84750 0.00000 -0.00003 0.00000 -0.00004 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 -0.00001 0.00000 -0.00001 3.13764 D71 3.10445 0.00000 0.00000 -0.00001 0.00000 3.10444 D72 -0.02643 0.00000 -0.00001 -0.00001 -0.00001 -0.02645 D73 2.83199 0.00000 -0.00002 -0.00001 -0.00003 2.83196 D74 -0.30739 0.00000 -0.00002 0.00000 -0.00002 -0.30741 D75 -0.32080 0.00000 -0.00001 -0.00001 -0.00002 -0.32082 D76 2.82300 0.00000 -0.00001 -0.00001 -0.00001 2.82299 D77 3.13259 0.00000 0.00001 0.00000 0.00001 3.13260 D78 -0.02754 0.00000 0.00001 0.00001 0.00001 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 -0.00001 -3.13624 D82 -0.00115 0.00000 -0.00001 0.00000 -0.00001 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 -0.00001 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00039 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10967 0.00000 0.00001 0.00000 0.00001 -3.10966 D102 0.02720 0.00000 0.00001 0.00000 0.00001 0.02721 D103 0.00175 0.00000 0.00001 0.00000 0.00001 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02213 0.00000 -0.00001 0.00000 -0.00001 -0.02214 D106 3.10873 0.00000 -0.00001 0.00000 -0.00001 3.10872 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 3.13917 0.00000 -0.00001 0.00000 -0.00001 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00068 0.00000 0.00001 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 -0.00001 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000557 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-4.277600D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927712 6.677280 2 9 0 -2.006961 10.812357 2.835639 3 9 0 2.412116 9.469362 -0.000043 4 8 0 1.072979 8.393422 4.471287 5 7 0 1.117233 11.169744 5.084408 6 7 0 2.151821 10.906600 5.914622 7 7 0 2.699535 12.550986 4.462284 8 7 0 -0.511402 7.358183 6.486238 9 7 0 3.789840 4.281881 11.978537 10 6 0 3.071505 11.759428 5.503029 11 6 0 1.463942 12.145407 4.227276 12 6 0 -0.104888 10.396152 5.145335 13 6 0 -0.064481 9.169025 4.193465 14 6 0 -1.365209 8.319470 4.372186 15 6 0 -1.373802 7.104272 3.433554 16 6 0 -1.499406 7.859326 5.800383 17 6 0 -2.209272 7.235661 8.040559 18 6 0 -0.890961 7.007090 7.765339 19 6 0 2.997874 4.744222 11.268392 20 6 0 0.109672 6.428946 8.681392 21 6 0 -0.108393 6.398426 10.064221 22 6 0 0.832836 5.843579 10.916350 23 6 0 2.017517 5.316139 10.389593 24 6 0 2.251271 5.348879 9.010501 25 6 0 1.300577 5.902553 8.167319 26 6 0 0.062494 9.652372 2.751385 27 6 0 1.188023 9.325418 1.997182 28 6 0 1.313324 9.799626 0.701611 29 6 0 0.353030 10.600220 0.105824 30 6 0 -0.775515 10.932556 0.846861 31 6 0 -0.899209 10.457741 2.141297 32 1 0 4.042616 11.816772 5.974056 33 1 0 0.794395 12.524824 3.468871 34 1 0 0.904578 7.946446 5.320442 35 1 0 -2.219796 8.957079 4.135873 36 1 0 -2.757791 7.022041 8.945776 37 1 0 -1.011563 6.825546 10.485848 38 1 0 0.658258 5.825425 11.985906 39 1 0 3.169978 4.940376 8.605386 40 1 0 1.475381 5.924211 7.098162 41 1 0 1.961314 8.705379 2.430201 42 1 0 0.485548 10.953743 -0.909409 43 1 0 -1.558825 11.555837 0.432529 44 1 0 -0.946234 11.045161 4.900749 45 1 0 -0.210256 10.061457 6.177644 46 1 0 -0.494645 6.482327 3.614676 47 1 0 -2.270425 6.502941 3.599961 48 1 0 -1.365078 7.426686 2.389982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904230 0.000000 3 F 8.727979 5.419683 0.000000 4 O 4.649165 4.244127 4.789961 0.000000 5 N 5.471862 3.865911 5.515402 2.843561 0.000000 6 N 5.993635 5.175373 6.092345 3.092439 1.352358 7 N 7.660600 5.274458 5.430596 4.464427 2.190560 8 N 2.553182 5.243557 7.421312 2.764418 4.375566 9 N 9.348856 12.642887 13.126098 8.980251 10.105172 10 C 7.268978 5.814011 5.996916 4.048283 2.083783 11 C 6.607192 3.969992 5.092198 3.780183 1.344173 12 C 4.096427 3.020894 5.802514 2.419222 1.447666 13 C 4.035578 2.884001 4.879472 1.404478 2.488594 14 C 2.848919 2.997884 5.891250 2.441322 3.846276 15 C 3.717704 3.808975 5.631733 2.953901 5.045655 16 C 1.733257 4.215177 7.178939 2.944302 4.279986 17 C 1.718009 6.318614 9.539284 4.985307 5.939821 18 C 2.539608 6.326726 8.790578 4.077959 5.343025 19 C 8.191606 11.531780 12.233057 7.951259 9.114044 20 C 3.986073 7.607053 9.482230 4.744692 6.035614 21 C 4.704309 8.679847 10.820029 6.054466 7.004725 22 C 6.078623 9.902076 11.610688 6.935287 7.903193 23 C 6.760618 10.171876 11.195959 6.737074 7.951113 24 C 6.292514 9.279604 9.909296 5.591250 7.112153 25 C 4.975492 7.966982 8.981283 4.462833 6.105838 26 C 5.265225 2.373880 3.622785 2.358834 2.976221 27 C 6.429393 3.622419 2.346919 2.646328 3.596876 28 C 7.599758 4.074800 1.344893 4.030587 4.596149 29 C 7.843573 3.614755 2.351570 4.944245 5.068991 30 C 6.923851 2.342252 3.608209 4.795894 4.647102 31 C 5.599979 1.354614 4.065354 3.685076 3.637978 32 H 8.069568 6.888823 6.622591 4.774556 3.125378 33 H 6.765427 3.343818 4.897574 4.260391 2.133173 34 H 4.126956 4.781710 5.735809 0.974274 3.238917 35 H 2.848868 2.275514 6.230798 3.357465 4.114774 36 H 2.453894 7.229385 10.618144 6.047853 6.865086 37 H 4.432347 8.683961 11.343070 6.555798 7.251164 38 H 6.777326 10.756406 12.649793 7.952112 8.740885 39 H 7.114981 9.724754 9.753947 5.780286 7.444197 40 H 4.914955 7.361371 7.989373 3.627590 5.630195 41 H 6.571664 4.511202 2.587080 2.247774 3.718922 42 H 8.877746 4.500886 2.596536 5.987672 6.030881 43 H 7.363206 2.555098 4.506536 5.765312 5.380551 44 H 4.130791 2.333241 6.146496 3.360562 2.075366 45 H 3.541986 3.867945 6.737301 2.709370 2.045896 46 H 4.208326 4.652221 5.517049 2.616010 5.170120 47 H 3.467254 4.384595 6.609529 3.938461 5.954734 48 H 4.613218 3.474679 4.914463 3.348213 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473339 6.432085 0.000000 9 N 9.129133 11.227686 7.624281 0.000000 10 C 1.320055 1.359440 5.759764 9.917758 0.000000 11 C 2.203397 1.321520 5.649992 11.283922 2.088249 12 C 2.438256 3.602036 3.345524 9.962221 3.475046 13 C 3.300537 4.376038 2.955621 9.967312 4.273120 14 C 4.630535 5.868219 2.474323 10.036595 5.726828 15 C 5.748340 6.878740 3.182308 10.375250 6.761210 16 C 4.757140 6.436870 1.302955 8.885033 6.016016 17 C 6.083957 8.071749 2.305144 7.760273 7.402037 18 C 5.281084 7.384892 1.379649 6.862047 6.588164 19 C 8.206921 10.361355 6.482037 1.159860 9.080636 20 C 5.645774 7.873223 2.463314 5.387457 6.876662 21 C 6.530801 8.781809 3.726327 4.831209 7.723766 22 C 7.238176 9.493622 4.871026 3.508705 8.325441 23 C 7.162169 9.377695 5.079523 2.595296 8.155083 24 C 6.362595 8.529805 4.247536 3.509262 7.353250 25 C 5.553354 7.738607 2.868477 4.832017 6.673651 26 C 3.993050 4.275878 4.420609 11.308210 4.589704 27 C 4.333057 4.331938 5.187455 11.481906 4.665070 28 C 5.394808 4.861505 6.538515 12.796393 5.475915 29 C 6.088650 5.318865 7.208865 13.881441 6.153349 30 C 5.852536 5.269400 6.681951 13.747296 6.096162 31 C 4.873217 4.766510 5.351277 12.525961 5.363040 32 H 2.099298 2.151370 6.393780 9.638063 1.080838 33 H 3.231556 2.148747 6.124034 12.220197 3.147834 34 H 3.266677 5.015985 1.926171 8.129207 4.389504 35 H 5.106429 6.101028 3.316518 10.930717 6.141673 36 H 6.955715 8.969579 3.347922 7.718652 8.262931 37 H 6.896238 9.101442 4.065802 5.634875 8.114378 38 H 8.056646 10.295867 5.827847 3.491330 9.113937 39 H 6.623646 8.678018 4.887651 3.492276 7.492248 40 H 5.165515 7.236060 2.525477 5.645531 6.256343 41 H 4.125877 4.411693 4.937681 10.680897 4.472361 42 H 7.024678 6.025613 8.283572 14.883926 6.961011 43 H 6.651597 5.946669 7.440752 14.657044 6.869598 44 H 3.262680 3.968803 4.036913 10.875084 4.124942 45 H 2.522470 4.196082 2.737446 9.113431 3.756084 46 H 5.645151 6.910127 3.002211 9.651577 6.643124 47 H 6.656285 7.875465 3.486573 10.576410 7.732305 48 H 6.074658 6.861047 4.184826 11.331520 6.938803 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346053 1.553554 0.000000 14 C 4.760556 2.549270 1.563835 0.000000 15 C 5.839163 3.921327 2.560272 1.535517 0.000000 16 C 5.443031 2.968038 2.521211 1.506482 2.487522 17 C 7.220751 4.774878 4.810214 3.917147 4.683991 18 C 6.668265 4.355235 4.256209 3.668888 4.359695 19 C 10.329946 8.891752 8.888841 8.909352 9.277180 20 C 7.372321 5.318689 5.261164 4.931390 5.495139 21 C 8.340860 6.338553 6.491835 6.137529 6.787137 22 C 9.211680 7.410119 7.553870 7.333998 7.902584 23 C 9.215178 7.603510 7.587585 7.528082 7.942603 24 C 8.348169 6.779819 6.569631 6.589181 6.879309 25 C 7.384027 5.594653 5.322099 5.229812 5.568210 26 C 3.218313 2.512414 1.526218 2.538102 3.003517 27 C 3.605800 3.567767 2.533157 3.629266 3.682337 28 C 4.237416 4.702537 3.806448 4.778967 4.684985 29 C 4.539615 5.064387 4.351028 5.133811 5.126148 30 C 4.232421 4.383418 3.849074 4.427627 4.658829 31 C 3.575473 3.107891 2.562996 3.125096 3.625040 32 H 3.131900 4.461696 5.200895 6.636391 7.615733 33 H 1.080476 2.854907 3.538940 4.812990 5.838212 34 H 4.374834 2.655324 1.924540 2.488026 3.075811 35 H 4.872752 2.750051 2.166476 1.092111 2.154495 36 H 8.144700 5.732875 5.869235 4.953819 5.683905 37 H 8.578972 6.487862 6.781072 6.303470 7.067090 38 H 10.039304 8.262405 8.510238 8.263377 8.882986 39 H 8.601795 7.243078 6.914351 7.064431 7.216386 40 H 6.851672 5.129234 4.619228 4.608380 4.789545 41 H 3.912883 3.807868 2.725419 3.871174 3.833178 42 H 5.363102 6.108965 5.433882 6.185463 6.094009 43 H 4.887209 5.066492 4.698359 5.102201 5.371854 44 H 2.733689 1.090367 2.190348 2.807902 4.226829 45 H 3.309036 1.090314 2.180517 2.761904 4.198668 46 H 6.023439 4.220527 2.781795 2.169516 1.092034 47 H 6.795325 4.715381 3.510903 2.171526 1.092347 48 H 5.800460 4.242378 2.824862 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734889 6.613663 5.702191 0.000000 20 C 3.596571 2.537510 1.474676 4.227597 0.000000 21 C 4.716933 3.034776 2.503546 3.719584 1.400250 22 C 5.972914 4.411631 3.775461 2.453549 2.420880 23 C 6.316438 5.202718 4.266763 1.435436 2.792161 24 C 5.538481 4.939350 3.764799 2.453793 2.421013 25 C 4.155869 3.756633 2.486851 3.720108 1.399863 26 C 3.866644 6.243139 5.748594 10.258937 6.749643 27 C 4.882217 7.240933 6.555033 10.498488 7.364174 28 C 6.137889 8.534797 7.909069 11.834343 8.745693 29 C 6.585744 8.991423 8.551390 12.879862 9.539346 30 C 5.874193 8.214134 7.955373 12.694182 9.079974 31 C 4.527793 6.848311 6.598250 11.451437 7.747378 32 H 6.812161 8.021417 7.119123 8.896204 7.199054 33 H 5.697749 7.609048 7.193431 11.235017 8.049780 34 H 2.452972 4.195273 3.175511 7.072074 3.772355 35 H 2.120052 4.267314 4.329121 9.790049 5.699089 36 H 3.489710 1.079779 2.208780 6.611405 2.940068 37 H 4.822890 2.753569 2.729226 4.584742 2.161139 38 H 6.859516 5.077131 4.648612 2.675374 3.403674 39 H 6.179923 5.875686 4.633380 2.675761 3.403981 40 H 3.778658 4.023019 2.686508 4.593601 2.150938 41 H 4.904132 7.143527 6.283578 9.740577 6.905657 42 H 7.650933 10.059231 9.629232 13.898517 10.611246 43 H 6.517790 8.773205 8.654897 13.585931 9.854574 44 H 3.356321 5.095682 4.951258 9.787988 6.059508 45 H 2.579460 3.930858 3.509030 8.029994 4.423375 46 H 2.771820 4.805820 4.202434 8.590580 5.102907 47 H 2.697426 4.501059 4.416725 9.468521 5.611708 48 H 3.440357 5.716482 5.412514 10.249737 6.538517 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407635 1.399691 0.000000 24 C 2.789244 2.426715 1.399145 0.000000 25 C 2.414400 2.789164 2.407569 1.386120 0.000000 26 C 8.005932 9.042510 8.998181 7.904893 6.702711 27 C 8.679003 9.581280 9.337823 8.132036 7.056859 28 C 10.062201 10.964582 10.698342 9.472409 8.421646 29 C 10.818395 11.820463 11.681093 10.510622 9.378359 30 C 10.293839 11.396451 11.419672 10.343302 9.121414 31 C 8.937346 10.064394 10.147795 9.122058 7.867765 32 H 7.957311 8.390947 8.115185 7.366312 6.878020 33 H 9.046902 10.005272 10.067650 9.182938 8.135485 34 H 5.091750 5.978410 5.818371 4.709296 3.526900 35 H 6.793382 8.061471 8.385719 7.534689 6.162444 36 H 2.942639 4.261988 5.272407 5.281510 4.281308 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146848 1.083862 2.157585 3.408492 3.873000 39 H 3.873218 3.408601 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083568 41 H 8.239173 9.026521 8.651128 7.392598 6.419262 42 H 11.896396 12.887319 12.719944 11.529827 10.419491 43 H 11.021440 12.176224 12.282800 11.252767 9.998138 44 H 6.996826 8.149173 8.469530 7.717625 6.493463 45 H 5.341690 6.429143 6.724696 6.024333 4.851588 46 H 6.461646 7.448802 7.319184 6.159520 4.928034 47 H 6.817035 7.974618 8.117515 7.145035 5.828660 48 H 7.844139 8.946284 8.938128 7.824738 6.542653 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384947 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559821 5.492820 6.270294 7.037698 7.091146 33 H 3.049828 3.543587 3.918382 3.899871 3.445994 34 H 3.196771 3.609150 4.993490 5.876986 5.634935 35 H 2.758457 4.040161 4.998697 5.055753 4.099519 36 H 7.296789 8.316126 9.604957 10.031217 9.209450 37 H 8.304605 9.118388 10.487208 11.129024 10.480140 38 H 10.013832 10.597415 11.981598 12.807349 12.337618 39 H 8.131955 8.174662 9.461983 10.592997 10.567301 40 H 5.898297 6.137653 7.480706 8.486315 8.320386 41 H 2.146036 1.081635 2.145994 3.402901 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410124 3.868860 3.377266 2.162205 1.083386 44 H 2.752664 3.992902 4.928460 4.987722 4.059043 45 H 3.461358 4.469139 5.690061 6.121647 5.430984 46 H 3.332395 3.678427 4.770657 5.476097 5.248259 47 H 4.010175 4.743010 5.666729 5.989925 5.425477 48 H 2.668754 3.205901 3.956675 4.270901 3.875556 31 32 33 34 35 31 C 0.000000 32 H 6.399894 0.000000 33 H 2.983887 4.162719 0.000000 34 H 4.434773 5.025328 4.939839 0.000000 35 H 2.823875 7.125627 4.717950 3.490887 0.000000 36 H 7.845973 8.835502 8.537865 5.235505 5.212387 37 H 9.101483 8.415065 9.218526 5.622227 6.806280 38 H 10.990922 9.137420 10.836991 6.999129 8.928240 39 H 9.422528 7.414190 9.463141 4.995933 8.072181 40 H 7.124752 6.525074 7.563306 2.752370 5.623858 41 H 3.367020 5.154754 4.126584 3.169568 4.522648 42 H 3.386795 7.796130 4.661869 6.930402 6.063037 43 H 2.135602 7.883701 3.961811 6.556504 4.572218 44 H 2.821674 5.161007 2.696195 3.633688 2.562632 45 H 4.113854 4.605377 3.796703 2.539867 3.070298 46 H 4.258924 7.389838 6.180183 2.647849 3.061403 47 H 4.432648 8.586478 6.758209 3.889010 2.512480 48 H 3.076714 7.833364 5.640775 3.742871 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726909 2.457380 0.000000 39 H 6.291870 4.957346 4.303482 0.000000 40 H 4.747489 4.298105 4.956560 2.472107 0.000000 41 H 8.219263 8.790063 10.064968 7.332736 5.455354 42 H 11.095143 12.212094 13.878711 11.571434 9.507743 43 H 9.719475 11.124045 13.085625 11.529158 9.238630 44 H 5.985773 7.000197 8.945362 8.242326 6.075935 45 H 4.836376 5.447370 7.241146 6.598893 4.561309 46 H 5.816678 6.899131 8.475742 6.380773 4.040690 47 H 5.393026 7.007442 8.908439 7.556048 5.157849 48 H 6.714299 8.125847 9.936784 8.085772 5.700228 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475715 5.984671 4.538837 0.000000 45 H 4.538501 7.176813 6.087541 1.771948 0.000000 46 H 3.518049 6.435968 6.082684 4.762077 4.411333 47 H 4.911891 6.909374 6.005894 4.906862 4.853018 48 H 3.563924 5.172131 4.573735 4.424109 4.756261 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774639 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729732 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768824553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344261899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000031 0.000022 -0.000022 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3671 3510. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3042 2472. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000099 0.000001903 0.000000999 2 9 0.000000539 0.000001803 0.000001081 3 9 -0.000001612 -0.000000497 -0.000000758 4 8 -0.000000989 -0.000000275 0.000000380 5 7 0.000000887 -0.000000955 0.000000101 6 7 0.000001668 -0.000000611 -0.000000907 7 7 0.000002937 -0.000001921 -0.000000559 8 7 -0.000000931 0.000000628 -0.000000510 9 7 -0.000000338 -0.000003022 -0.000002185 10 6 0.000002520 -0.000001323 -0.000000435 11 6 0.000001737 -0.000000004 0.000001173 12 6 0.000001274 -0.000000118 0.000000076 13 6 -0.000000363 0.000000909 -0.000000127 14 6 -0.000000737 0.000001005 0.000001133 15 6 -0.000001170 0.000001321 0.000000665 16 6 0.000000051 0.000001142 0.000000825 17 6 0.000000092 0.000001090 0.000000588 18 6 0.000000385 0.000000435 -0.000000044 19 6 0.000000019 -0.000002638 -0.000001559 20 6 0.000000062 -0.000000373 0.000000290 21 6 0.000000875 -0.000000859 -0.000000077 22 6 0.000000759 -0.000001038 -0.000001151 23 6 -0.000000308 -0.000001470 -0.000001057 24 6 -0.000000699 -0.000001715 -0.000000901 25 6 -0.000000363 -0.000001096 -0.000000555 26 6 -0.000000693 0.000000393 0.000000607 27 6 -0.000000944 -0.000000205 0.000000101 28 6 -0.000000824 -0.000000150 -0.000000119 29 6 -0.000000782 0.000000892 0.000000218 30 6 -0.000000500 0.000001363 0.000000840 31 6 -0.000000006 0.000001110 0.000001361 32 1 0.000002293 -0.000002306 -0.000001103 33 1 0.000001540 -0.000000151 0.000000169 34 1 0.000000179 -0.000000541 -0.000000641 35 1 -0.000000359 0.000001747 0.000001041 36 1 0.000000342 0.000001649 0.000001075 37 1 0.000000795 0.000000343 0.000000400 38 1 0.000000799 -0.000001124 -0.000000493 39 1 -0.000001053 -0.000002230 -0.000001644 40 1 -0.000000937 -0.000000867 -0.000000839 41 1 -0.000001030 -0.000000565 -0.000000768 42 1 -0.000001049 0.000000811 0.000000146 43 1 -0.000000090 0.000001934 0.000001043 44 1 0.000001222 0.000001140 0.000000560 45 1 0.000001405 0.000000196 0.000000496 46 1 -0.000002458 0.000000951 -0.000000030 47 1 -0.000002127 0.000001745 0.000000741 48 1 -0.000001915 0.000001543 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003022 RMS 0.000001116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001184 RMS 0.000000215 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= -4.18D-10 DEPred=-4.28D-10 R= 9.77D-01 Trust test= 9.77D-01 RLast= 3.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00068 0.00269 0.00298 0.00385 Eigenvalues --- 0.00592 0.00795 0.00929 0.01089 0.01124 Eigenvalues --- 0.01603 0.01756 0.01842 0.01892 0.02063 Eigenvalues --- 0.02083 0.02134 0.02155 0.02160 0.02169 Eigenvalues --- 0.02201 0.02218 0.02224 0.02247 0.02249 Eigenvalues --- 0.02267 0.02273 0.02329 0.02362 0.02404 Eigenvalues --- 0.02472 0.02564 0.03033 0.04369 0.04779 Eigenvalues --- 0.04878 0.05047 0.05327 0.05446 0.05523 Eigenvalues --- 0.05620 0.05979 0.06449 0.06632 0.07005 Eigenvalues --- 0.07994 0.08372 0.08802 0.09357 0.11532 Eigenvalues --- 0.12518 0.13815 0.14312 0.14911 0.15506 Eigenvalues --- 0.15657 0.15937 0.15959 0.15980 0.15999 Eigenvalues --- 0.16005 0.16027 0.16113 0.16278 0.16997 Eigenvalues --- 0.18127 0.18669 0.20436 0.20580 0.21372 Eigenvalues --- 0.21990 0.22413 0.22756 0.22933 0.23028 Eigenvalues --- 0.23447 0.23976 0.24419 0.24688 0.24806 Eigenvalues --- 0.25098 0.25303 0.25492 0.25787 0.26247 Eigenvalues --- 0.27072 0.28524 0.29400 0.30121 0.30708 Eigenvalues --- 0.32080 0.32521 0.33847 0.34336 0.34457 Eigenvalues --- 0.34618 0.34697 0.34798 0.35096 0.35316 Eigenvalues --- 0.35452 0.35520 0.35547 0.35562 0.35656 Eigenvalues --- 0.35843 0.36008 0.36152 0.36170 0.37193 Eigenvalues --- 0.38164 0.39289 0.40027 0.42263 0.42691 Eigenvalues --- 0.43109 0.43981 0.44664 0.45456 0.45821 Eigenvalues --- 0.46430 0.46503 0.47026 0.47176 0.47493 Eigenvalues --- 0.48212 0.49011 0.49645 0.51102 0.52070 Eigenvalues --- 0.52352 0.53756 0.54311 0.55819 0.59836 Eigenvalues --- 0.62831 0.67690 1.26630 Eigenvalue 1 is 3.14D-08 Eigenvector: D53 D13 D49 D17 D52 1 -0.26338 0.23220 -0.22368 -0.21818 -0.21650 D51 D27 D2 D48 D19 1 -0.21444 -0.20216 0.19583 -0.17681 -0.17389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-2.32347494D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07115 0.02876 0.46129 0.20540 0.23340 Iteration 1 RMS(Cart)= 0.00000977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86061 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 -0.00001 0.00000 -0.00001 -3.11310 D5 1.26447 0.00000 0.00001 0.00000 0.00001 1.26448 D6 -0.84896 0.00000 0.00001 0.00000 0.00000 -0.84896 D7 -2.95000 0.00000 0.00001 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00609 0.00000 0.00001 0.00000 0.00001 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00001 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 -0.00001 -0.00001 0.06781 D14 -1.58260 0.00000 0.00000 0.00000 0.00000 -1.58260 D15 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 D16 0.51526 0.00000 0.00000 0.00000 0.00000 0.51526 D17 1.48600 0.00000 0.00000 0.00000 0.00000 1.48600 D18 -0.65563 0.00000 0.00000 0.00000 0.00001 -0.65562 D19 -2.69932 0.00000 0.00000 0.00000 0.00001 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 -0.00001 0.00000 -0.00001 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00000 0.00000 0.00000 0.95272 D31 3.07485 0.00000 0.00000 0.00000 0.00000 3.07485 D32 -1.09203 0.00000 0.00000 0.00000 0.00000 -1.09203 D33 3.07681 0.00000 0.00000 0.00000 0.00000 3.07681 D34 -1.08424 0.00000 0.00000 0.00000 0.00000 -1.08425 D35 1.03207 0.00000 0.00000 0.00000 0.00000 1.03206 D36 -1.11122 0.00000 0.00000 0.00000 0.00000 -1.11123 D37 1.01090 0.00000 0.00000 0.00000 0.00000 1.01090 D38 3.12722 0.00000 0.00000 0.00000 0.00000 3.12721 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36968 0.00000 0.00001 0.00000 0.00001 2.36969 D64 -0.78750 0.00000 0.00000 0.00000 0.00000 -0.78750 D65 -1.76456 0.00000 0.00001 0.00000 0.00001 -1.76456 D66 1.36144 0.00000 0.00000 0.00000 0.00000 1.36144 D67 0.30965 0.00000 0.00001 0.00000 0.00001 0.30966 D68 -2.84753 0.00000 0.00000 0.00000 0.00000 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10444 0.00000 0.00001 0.00000 0.00001 3.10445 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 0.00000 0.00001 2.83197 D74 -0.30741 0.00000 0.00000 0.00000 0.00001 -0.30741 D75 -0.32082 0.00000 0.00001 0.00000 0.00001 -0.32081 D76 2.82299 0.00000 0.00000 0.00000 0.00001 2.82300 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00001 0.00000 0.00001 3.13797 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.318767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927701 6.677277 2 9 0 -2.006957 10.812366 2.835643 3 9 0 2.412108 9.469345 -0.000045 4 8 0 1.072976 8.393424 4.471289 5 7 0 1.117237 11.169747 5.084408 6 7 0 2.151826 10.906604 5.914621 7 7 0 2.699542 12.550987 4.462281 8 7 0 -0.511402 7.358185 6.486237 9 7 0 3.789834 4.281873 11.978539 10 6 0 3.071512 11.759431 5.503027 11 6 0 1.463946 12.145412 4.227278 12 6 0 -0.104886 10.396156 5.145335 13 6 0 -0.064482 9.169027 4.193467 14 6 0 -1.365212 8.319473 4.372189 15 6 0 -1.373806 7.104277 3.433553 16 6 0 -1.499407 7.859326 5.800383 17 6 0 -2.209274 7.235649 8.040555 18 6 0 -0.890960 7.007087 7.765337 19 6 0 2.997870 4.744220 11.268395 20 6 0 0.109675 6.428947 8.681391 21 6 0 -0.108398 6.398415 10.064219 22 6 0 0.832831 5.843569 10.916349 23 6 0 2.017518 5.316142 10.389595 24 6 0 2.251280 5.348896 9.010506 25 6 0 1.300589 5.902569 8.167322 26 6 0 0.062492 9.652370 2.751387 27 6 0 1.188018 9.325410 1.997182 28 6 0 1.313319 9.799615 0.701611 29 6 0 0.353028 10.600213 0.105824 30 6 0 -0.775515 10.932556 0.846863 31 6 0 -0.899208 10.457743 2.141300 32 1 0 4.042623 11.816774 5.974052 33 1 0 0.794398 12.524827 3.468871 34 1 0 0.904579 7.946444 5.320442 35 1 0 -2.219799 8.957082 4.135877 36 1 0 -2.757792 7.022028 8.945771 37 1 0 -1.011573 6.825526 10.485844 38 1 0 0.658245 5.825405 11.985903 39 1 0 3.169993 4.940403 8.605393 40 1 0 1.475400 5.924238 7.098167 41 1 0 1.961307 8.705367 2.430200 42 1 0 0.485544 10.953734 -0.909410 43 1 0 -1.558822 11.555840 0.432530 44 1 0 -0.946229 11.045169 4.900744 45 1 0 -0.210255 10.061464 6.177644 46 1 0 -0.494653 6.482329 3.614675 47 1 0 -2.270432 6.502949 3.599957 48 1 0 -1.365080 7.426693 2.389982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904238 0.000000 3 F 8.727975 5.419683 0.000000 4 O 4.649164 4.244127 4.789960 0.000000 5 N 5.471876 3.865909 5.515408 2.843562 0.000000 6 N 5.993650 5.175371 6.092351 3.092442 1.352358 7 N 7.660615 5.274456 5.430607 4.464430 2.190561 8 N 2.553182 5.243556 7.421305 2.764414 4.375567 9 N 9.348855 12.642890 13.126099 8.980254 10.105178 10 C 7.268993 5.814010 5.996925 4.048287 2.083785 11 C 6.607206 3.969991 5.092211 3.780187 1.344173 12 C 4.096440 3.020891 5.802514 2.419222 1.447667 13 C 4.035580 2.884000 4.879471 1.404478 2.488597 14 C 2.848916 2.997886 5.891246 2.441322 3.846280 15 C 3.717697 3.808976 5.631722 2.953902 5.045657 16 C 1.733256 4.215179 7.178933 2.944301 4.279992 17 C 1.718008 6.318619 9.539278 4.985305 5.939832 18 C 2.539608 6.326728 8.790571 4.077956 5.343030 19 C 8.191606 11.531782 12.233057 7.951261 9.114048 20 C 3.986074 7.607054 9.482224 4.744689 6.035615 21 C 4.704309 8.679851 10.820027 6.054467 7.004735 22 C 6.078622 9.902078 11.610686 6.935288 7.903202 23 C 6.760619 10.171877 11.195956 6.737074 7.951114 24 C 6.292516 9.279603 9.909289 5.591246 7.112145 25 C 4.975494 7.966980 8.981272 4.462827 6.105828 26 C 5.265225 2.373880 3.622785 2.358832 2.976223 27 C 6.429390 3.622419 2.346920 2.646325 3.596881 28 C 7.599755 4.074800 1.344892 4.030585 4.596153 29 C 7.843573 3.614754 2.351570 4.944243 5.068992 30 C 6.923853 2.342252 3.608209 4.795892 4.647102 31 C 5.599982 1.354613 4.065354 3.685074 3.637977 32 H 8.069584 6.888822 6.622601 4.774560 3.125379 33 H 6.765439 3.343814 4.897585 4.260392 2.133173 34 H 4.126959 4.781713 5.735805 0.974273 3.238922 35 H 2.848868 2.275519 6.230796 3.357466 4.114778 36 H 2.453893 7.229390 10.618138 6.047851 6.865096 37 H 4.432345 8.683966 11.343071 6.555801 7.251179 38 H 6.777324 10.756409 12.649794 7.952116 8.740898 39 H 7.114983 9.724751 9.753937 5.780281 7.444183 40 H 4.914960 7.361366 7.989357 3.627576 5.630175 41 H 6.571660 4.511202 2.587079 2.247773 3.718930 42 H 8.877745 4.500886 2.596537 5.987670 6.030884 43 H 7.363210 2.555098 4.506536 5.765311 5.380551 44 H 4.130810 2.333235 6.146494 3.360561 2.075366 45 H 3.542000 3.867941 6.737302 2.709371 2.045896 46 H 4.208317 4.652223 5.517040 2.616015 5.170125 47 H 3.467246 4.384595 6.609516 3.938463 5.954737 48 H 4.613214 3.474680 4.914449 3.348213 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473344 6.432088 0.000000 9 N 9.129142 11.227694 7.624285 0.000000 10 C 1.320055 1.359439 5.759769 9.917768 0.000000 11 C 2.203395 1.321520 5.649994 11.283929 2.088249 12 C 2.438259 3.602038 3.345525 9.962228 3.475049 13 C 3.300540 4.376042 2.955618 9.967315 4.273125 14 C 4.630540 5.868224 2.474321 10.036597 5.726833 15 C 5.748345 6.878742 3.182308 10.375256 6.761215 16 C 4.757148 6.436876 1.302955 8.885035 6.016023 17 C 6.083971 8.071762 2.305144 7.760271 7.402050 18 C 5.281092 7.384898 1.379649 6.862047 6.588171 19 C 8.206928 10.361362 6.482041 1.159860 9.080643 20 C 5.645778 7.873226 2.463316 5.387456 6.876666 21 C 6.530815 8.781821 3.726329 4.831209 7.723781 22 C 7.238187 9.493633 4.871029 3.508705 8.325453 23 C 7.162172 9.377697 5.079526 2.595296 8.155086 24 C 6.362587 8.529795 4.247540 3.509260 7.353240 25 C 5.553344 7.738596 2.868480 4.832016 6.673640 26 C 3.993052 4.275882 4.420604 11.308212 4.589708 27 C 4.333062 4.331947 5.187447 11.481907 4.665077 28 C 5.394812 4.861512 6.538508 12.796394 5.475921 29 C 6.088651 5.318869 7.208859 13.881442 6.153352 30 C 5.852535 5.269401 6.681947 13.747298 6.096163 31 C 4.873216 4.766510 5.351273 12.525963 5.363041 32 H 2.099299 2.151369 6.393785 9.638076 1.080838 33 H 3.231555 2.148748 6.124034 12.220203 3.147835 34 H 3.266684 5.015990 1.926169 8.129209 4.389511 35 H 5.106434 6.101033 3.316517 10.930719 6.141679 36 H 6.955728 8.969591 3.347922 7.718649 8.262945 37 H 6.896258 9.101461 4.065804 5.634875 8.114399 38 H 8.056664 10.295885 5.827849 3.491332 9.113957 39 H 6.623630 8.678001 4.887654 3.492274 7.492230 40 H 5.165491 7.236036 2.525479 5.645529 6.256318 41 H 4.125885 4.411705 4.937674 10.680898 4.472373 42 H 7.024679 6.025618 8.283566 14.883928 6.961015 43 H 6.651596 5.946669 7.440749 14.657047 6.869598 44 H 3.262682 3.968802 4.036918 10.875093 4.124943 45 H 2.522473 4.196084 2.737450 9.113439 3.756087 46 H 5.645159 6.910133 3.002211 9.651583 6.643132 47 H 6.656291 7.875469 3.486578 10.576419 7.732311 48 H 6.074659 6.861047 4.184825 11.331525 6.938804 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346058 1.553554 0.000000 14 C 4.760561 2.549272 1.563836 0.000000 15 C 5.839168 3.921329 2.560272 1.535517 0.000000 16 C 5.443037 2.968044 2.521211 1.506481 2.487521 17 C 7.220762 4.774888 4.810215 3.917145 4.683986 18 C 6.668270 4.355240 4.256208 3.668886 4.359695 19 C 10.329952 8.891757 8.888843 8.909354 9.277186 20 C 7.372323 5.318691 5.261163 4.931390 5.495143 21 C 8.340871 6.338562 6.491837 6.137529 6.787137 22 C 9.211689 7.410126 7.553872 7.333998 7.902586 23 C 9.215180 7.603513 7.587586 7.528084 7.942609 24 C 8.348161 6.779816 6.569629 6.589183 6.879318 25 C 7.384018 5.594648 5.322095 5.229814 5.568218 26 C 3.218320 2.512413 1.526217 2.538100 3.003512 27 C 3.605811 3.567767 2.533156 3.629263 3.682327 28 C 4.237427 4.702537 3.806447 4.778963 4.684976 29 C 4.539622 5.064385 4.351027 5.133809 5.126139 30 C 4.232424 4.383416 3.849073 4.427625 4.658823 31 C 3.575475 3.107887 2.562995 3.125095 3.625037 32 H 3.131900 4.461699 5.200900 6.636397 7.615738 33 H 1.080477 2.854905 3.538941 4.812993 5.838212 34 H 4.374841 2.655329 1.924542 2.488029 3.075814 35 H 4.872758 2.750054 2.166478 1.092111 2.154495 36 H 8.144711 5.732885 5.869235 4.953817 5.683901 37 H 8.578988 6.487875 6.781076 6.303469 7.067088 38 H 10.039318 8.262415 8.510241 8.263377 8.882986 39 H 8.601782 7.243071 6.914346 7.064433 7.216397 40 H 6.851652 5.129221 4.619218 4.608382 4.789558 41 H 3.912898 3.807870 2.725420 3.871171 3.833169 42 H 5.363109 6.108964 5.433881 6.185460 6.094000 43 H 4.887211 5.066490 4.698358 5.102201 5.371850 44 H 2.733685 1.090367 2.190348 2.807906 4.226831 45 H 3.309036 1.090314 2.180517 2.761907 4.198671 46 H 6.023447 4.220531 2.781798 2.169516 1.092033 47 H 6.795330 4.715384 3.510903 2.171526 1.092348 48 H 5.800461 4.242378 2.824861 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613662 5.702191 0.000000 20 C 3.596573 2.537511 1.474676 4.227596 0.000000 21 C 4.716934 3.034775 2.503547 3.719584 1.400250 22 C 5.972915 4.411630 3.775461 2.453549 2.420880 23 C 6.316440 5.202717 4.266763 1.435436 2.792161 24 C 5.538484 4.939351 3.764800 2.453792 2.421013 25 C 4.155872 3.756635 2.486852 3.720107 1.399863 26 C 3.866641 6.243137 5.748590 10.258938 6.749640 27 C 4.882212 7.240928 6.555027 10.498488 7.364168 28 C 6.137885 8.534792 7.909063 11.834343 8.745688 29 C 6.585741 8.991420 8.551386 12.879862 9.539342 30 C 5.874192 8.214134 7.955370 12.694183 9.079972 31 C 4.527792 6.848311 6.598248 11.451438 7.747376 32 H 6.812169 8.021431 7.119132 8.896213 7.199059 33 H 5.697753 7.609057 7.193435 11.235022 8.049780 34 H 2.452974 4.195274 3.175510 7.072076 3.772353 35 H 2.120051 4.267313 4.329120 9.790051 5.699089 36 H 3.489708 1.079779 2.208781 6.611403 2.940070 37 H 4.822890 2.753567 2.729226 4.584742 2.161139 38 H 6.859516 5.077128 4.648611 2.675374 3.403673 39 H 6.179926 5.875688 4.633380 2.675760 3.403981 40 H 3.778662 4.023023 2.686510 4.593600 2.150938 41 H 4.904127 7.143521 6.283571 9.740577 6.905652 42 H 7.650930 10.059229 9.629228 13.898518 10.611242 43 H 6.517790 8.773208 8.654897 13.585933 9.854573 44 H 3.356330 5.095698 4.951268 9.787996 6.059515 45 H 2.579467 3.930871 3.509038 8.030000 4.423379 46 H 2.771818 4.805812 4.202431 8.590587 5.102909 47 H 2.697428 4.501055 4.416728 9.468531 5.611716 48 H 3.440357 5.716479 5.412513 10.249743 6.538519 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005932 9.042511 8.998179 7.904888 6.702704 27 C 8.679002 9.581279 9.337821 8.132029 7.056850 28 C 10.062200 10.964582 10.698340 9.472402 8.421637 29 C 10.818395 11.820463 11.681091 10.510617 9.378352 30 C 10.293840 11.396452 11.419671 10.343298 9.121408 31 C 8.937347 10.064395 10.147794 9.122055 7.867760 32 H 7.957327 8.390962 8.115189 7.366302 6.878009 33 H 9.046910 10.005279 10.067651 9.182930 8.135476 34 H 5.091752 5.978412 5.818371 4.709292 3.526893 35 H 6.793382 8.061471 8.385720 7.534691 6.162445 36 H 2.942637 4.261985 5.272406 5.281512 4.281311 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390748 2.142440 1.083569 41 H 8.239172 9.026521 8.651126 7.392592 6.419252 42 H 11.896396 12.887319 12.719942 11.529821 10.419483 43 H 11.021442 12.176227 12.282800 11.252764 9.998135 44 H 6.996839 8.149184 8.469536 7.717625 6.493462 45 H 5.341701 6.429151 6.724700 6.024331 4.851584 46 H 6.461645 7.448804 7.319190 6.159530 4.928043 47 H 6.817038 7.974623 8.117525 7.145051 5.828676 48 H 7.844140 8.946286 8.938133 7.824746 6.542660 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559825 5.492827 6.270300 7.037701 7.091147 33 H 3.049832 3.543596 3.918391 3.899876 3.445995 34 H 3.196770 3.609147 4.993487 5.876984 5.634935 35 H 2.758457 4.040160 4.998696 5.055753 4.099520 36 H 7.296787 8.316121 9.604953 10.031215 9.209450 37 H 8.304607 9.118388 10.487209 11.129026 10.480143 38 H 10.013834 10.597417 11.981599 12.807351 12.337620 39 H 8.131948 8.174653 9.461974 10.592989 10.567295 40 H 5.898286 6.137638 7.480691 8.486302 8.320376 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752661 3.992900 4.928457 4.987716 4.059037 45 H 3.461356 4.469139 5.690060 6.121645 5.430981 46 H 3.332393 3.678420 4.770649 5.476091 5.248256 47 H 4.010170 4.743000 5.666718 5.989915 5.425470 48 H 2.668748 3.205889 3.956662 4.270890 3.875548 31 32 33 34 35 31 C 0.000000 32 H 6.399894 0.000000 33 H 2.983887 4.162719 0.000000 34 H 4.434773 5.025334 4.939843 0.000000 35 H 2.823876 7.125633 4.717953 3.490891 0.000000 36 H 7.845973 8.835517 8.537873 5.235506 5.212385 37 H 9.101486 8.415089 9.218540 5.622231 6.806279 38 H 10.990924 9.137443 10.837002 6.999133 8.928239 39 H 9.422522 7.414170 9.463128 4.995927 8.072183 40 H 7.124742 6.525048 7.563288 2.752355 5.623860 41 H 3.367021 5.154766 4.126595 3.169564 4.522647 42 H 3.386795 7.796134 4.661875 6.930400 6.063037 43 H 2.135603 7.883700 3.961811 6.556505 4.572221 44 H 2.821668 5.161008 2.696188 3.633694 2.562637 45 H 4.113850 4.605381 3.796701 2.539874 3.070300 46 H 4.258922 7.389847 6.180186 2.647853 3.061402 47 H 4.432644 8.586485 6.758209 3.889015 2.512478 48 H 3.076710 7.833366 5.640773 3.742872 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726904 2.457379 0.000000 39 H 6.291873 4.957346 4.303482 0.000000 40 H 4.747494 4.298106 4.956559 2.472106 0.000000 41 H 8.219257 8.790064 10.064970 7.332727 5.455337 42 H 11.095141 12.212096 13.878714 11.571426 9.507730 43 H 9.719477 11.124049 13.085629 11.529153 9.238623 44 H 5.985788 7.000214 8.945376 8.242322 6.075926 45 H 4.836387 5.447384 7.241157 6.598887 4.561297 46 H 5.816671 6.899128 8.475741 6.380786 4.040704 47 H 5.393023 7.007441 8.908440 7.556068 5.157871 48 H 6.714296 8.125845 9.936784 8.085782 5.700237 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475715 5.984666 4.538831 0.000000 45 H 4.538504 7.176812 6.087539 1.771950 0.000000 46 H 3.518042 6.435961 6.082681 4.762080 4.411338 47 H 4.911882 6.909362 6.005888 4.906865 4.853023 48 H 3.563913 5.172119 4.573729 4.424108 4.756262 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319094 0.0729732 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765562370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4340999862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3670 3580. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1619 1400. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000105 0.000001988 0.000001327 2 9 0.000000362 0.000001766 0.000001324 3 9 -0.000001447 -0.000000570 -0.000000753 4 8 -0.000000270 -0.000000308 -0.000000355 5 7 0.000001299 -0.000000455 0.000000021 6 7 0.000001776 -0.000001337 -0.000000373 7 7 0.000002192 -0.000001268 -0.000000287 8 7 -0.000000367 0.000000308 0.000000233 9 7 -0.000000078 -0.000003172 -0.000001877 10 6 0.000002035 -0.000001649 -0.000000723 11 6 0.000001811 -0.000000725 0.000000013 12 6 0.000001135 0.000000328 0.000000414 13 6 -0.000000243 0.000000620 0.000000365 14 6 -0.000000525 0.000001362 0.000000436 15 6 -0.000001823 0.000001358 0.000000503 16 6 -0.000000151 0.000000944 0.000000717 17 6 0.000000285 0.000001292 0.000000764 18 6 -0.000000068 0.000000463 0.000000226 19 6 0.000000015 -0.000002415 -0.000001680 20 6 -0.000000090 -0.000000237 -0.000000224 21 6 0.000000441 -0.000000345 -0.000000208 22 6 0.000000456 -0.000001045 -0.000000486 23 6 -0.000000150 -0.000001801 -0.000000972 24 6 -0.000000594 -0.000001793 -0.000001350 25 6 -0.000000563 -0.000000965 -0.000000810 26 6 -0.000000302 0.000000545 0.000000289 27 6 -0.000000738 -0.000000027 -0.000000398 28 6 -0.000001346 0.000000160 -0.000000077 29 6 -0.000000788 0.000000659 0.000000296 30 6 -0.000000220 0.000001323 0.000000675 31 6 -0.000000186 0.000001351 0.000000671 32 1 0.000002268 -0.000002450 -0.000001013 33 1 0.000001753 0.000000021 0.000000390 34 1 -0.000000435 -0.000000449 -0.000000165 35 1 -0.000000243 0.000001863 0.000001048 36 1 0.000000456 0.000001486 0.000001009 37 1 0.000000998 0.000000153 0.000000283 38 1 0.000000926 -0.000001103 -0.000000520 39 1 -0.000001026 -0.000002276 -0.000001606 40 1 -0.000001028 -0.000001006 -0.000000767 41 1 -0.000001080 -0.000000576 -0.000000601 42 1 -0.000000992 0.000000797 0.000000317 43 1 -0.000000103 0.000001889 0.000001226 44 1 0.000001380 0.000000826 0.000000904 45 1 0.000001220 0.000000259 0.000000417 46 1 -0.000001946 0.000000753 0.000000053 47 1 -0.000001994 0.000001927 0.000000755 48 1 -0.000001909 0.000001530 0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003172 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000356 RMS 0.000000077 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= 3.64D-11 DEPred=-3.32D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00098 0.00332 0.00512 0.00566 Eigenvalues --- 0.00626 0.00901 0.01045 0.01112 0.01290 Eigenvalues --- 0.01684 0.01781 0.01837 0.01906 0.02070 Eigenvalues --- 0.02097 0.02121 0.02151 0.02165 0.02187 Eigenvalues --- 0.02202 0.02215 0.02231 0.02240 0.02249 Eigenvalues --- 0.02259 0.02286 0.02334 0.02360 0.02511 Eigenvalues --- 0.02546 0.02870 0.02917 0.04287 0.04474 Eigenvalues --- 0.04853 0.05032 0.05352 0.05457 0.05590 Eigenvalues --- 0.05887 0.06085 0.06593 0.06708 0.07537 Eigenvalues --- 0.08117 0.08258 0.09060 0.09560 0.11806 Eigenvalues --- 0.12873 0.13913 0.14447 0.14908 0.15426 Eigenvalues --- 0.15667 0.15934 0.15945 0.15987 0.15998 Eigenvalues --- 0.16000 0.16042 0.16099 0.16240 0.17378 Eigenvalues --- 0.18388 0.18635 0.19359 0.20970 0.21400 Eigenvalues --- 0.21934 0.22168 0.22632 0.23069 0.23191 Eigenvalues --- 0.23416 0.23813 0.23931 0.24621 0.24836 Eigenvalues --- 0.25061 0.25333 0.25486 0.26023 0.26998 Eigenvalues --- 0.27529 0.27999 0.28957 0.30177 0.30784 Eigenvalues --- 0.31636 0.32280 0.34101 0.34248 0.34466 Eigenvalues --- 0.34552 0.34763 0.34892 0.34917 0.35330 Eigenvalues --- 0.35473 0.35506 0.35543 0.35557 0.35662 Eigenvalues --- 0.35834 0.35914 0.36053 0.36236 0.36657 Eigenvalues --- 0.37878 0.39346 0.39486 0.41712 0.42534 Eigenvalues --- 0.42842 0.43646 0.44817 0.45766 0.45926 Eigenvalues --- 0.46452 0.46496 0.47164 0.47322 0.47628 Eigenvalues --- 0.48211 0.48989 0.49640 0.51136 0.52232 Eigenvalues --- 0.52366 0.53358 0.53921 0.56193 0.60038 Eigenvalues --- 0.62643 0.65368 1.26156 Eigenvalue 1 is 1.82D-07 Eigenvector: D19 D17 D18 D31 D37 1 0.25303 0.24046 0.22776 -0.20194 -0.19991 D32 D34 D38 D35 D16 1 -0.19903 -0.19744 -0.19701 -0.19454 0.17653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-5.43470579D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.03174 0.06963 0.01710 0.76600 0.11553 Iteration 1 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84896 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58260 0.00000 0.00001 0.00000 0.00000 -1.58260 D15 2.55896 0.00000 0.00001 0.00000 0.00000 2.55897 D16 0.51526 0.00000 0.00000 0.00000 0.00000 0.51526 D17 1.48600 0.00000 0.00000 -0.00001 -0.00001 1.48600 D18 -0.65562 0.00000 0.00000 0.00000 0.00000 -0.65562 D19 -2.69932 0.00000 0.00000 -0.00001 -0.00001 -2.69933 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95272 0.00000 0.00000 0.00001 0.00001 0.95272 D31 3.07485 0.00000 0.00000 0.00001 0.00001 3.07486 D32 -1.09203 0.00000 0.00000 0.00001 0.00001 -1.09202 D33 3.07681 0.00000 0.00000 0.00000 0.00001 3.07681 D34 -1.08425 0.00000 0.00000 0.00000 0.00001 -1.08424 D35 1.03206 0.00000 0.00000 0.00000 0.00001 1.03207 D36 -1.11123 0.00000 0.00000 0.00001 0.00001 -1.11122 D37 1.01090 0.00000 0.00000 0.00001 0.00001 1.01091 D38 3.12721 0.00000 0.00000 0.00001 0.00001 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04002 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02372 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36969 0.00000 0.00000 0.00000 0.00000 2.36969 D64 -0.78750 0.00000 0.00000 0.00000 0.00000 -0.78750 D65 -1.76456 0.00000 0.00000 0.00000 0.00000 -1.76456 D66 1.36144 0.00000 0.00000 0.00000 0.00000 1.36144 D67 0.30966 0.00000 0.00000 0.00000 0.00000 0.30966 D68 -2.84753 0.00000 0.00000 0.00000 0.00000 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 0.00000 -0.00001 -0.00001 2.83196 D74 -0.30741 0.00000 -0.00001 0.00000 -0.00001 -0.30741 D75 -0.32081 0.00000 0.00000 0.00000 -0.00001 -0.32082 D76 2.82300 0.00000 -0.00001 0.00000 0.00000 2.82299 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 -0.00001 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 -0.00001 0.00000 -0.02215 D106 3.10872 0.00000 0.00000 -0.00001 0.00000 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13726 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 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 0.000008 0.000004 NO Predicted change in Energy=-1.054150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992916 7.927699 6.677275 2 9 0 -2.006955 10.812361 2.835649 3 9 0 2.412110 9.469351 -0.000042 4 8 0 1.072976 8.393420 4.471294 5 7 0 1.117236 11.169746 5.084408 6 7 0 2.151830 10.906605 5.914616 7 7 0 2.699537 12.550986 4.462270 8 7 0 -0.511406 7.358176 6.486234 9 7 0 3.789842 4.281891 11.978541 10 6 0 3.071513 11.759432 5.503016 11 6 0 1.463940 12.145409 4.227274 12 6 0 -0.104884 10.396152 5.145339 13 6 0 -0.064481 9.169025 4.193470 14 6 0 -1.365212 8.319472 4.372188 15 6 0 -1.373807 7.104279 3.433548 16 6 0 -1.499409 7.859321 5.800382 17 6 0 -2.209277 7.235643 8.040552 18 6 0 -0.890963 7.007078 7.765333 19 6 0 2.997876 4.744232 11.268397 20 6 0 0.109671 6.428940 8.681389 21 6 0 -0.108398 6.398419 10.064218 22 6 0 0.832833 5.843580 10.916350 23 6 0 2.017518 5.316146 10.389597 24 6 0 2.251275 5.348888 9.010506 25 6 0 1.300582 5.902555 8.167320 26 6 0 0.062495 9.652369 2.751391 27 6 0 1.188021 9.325410 1.997185 28 6 0 1.313322 9.799619 0.701615 29 6 0 0.353032 10.600222 0.105831 30 6 0 -0.775510 10.932562 0.846871 31 6 0 -0.899205 10.457743 2.141307 32 1 0 4.042627 11.816778 5.974035 33 1 0 0.794390 12.524822 3.468869 34 1 0 0.904577 7.946436 5.320443 35 1 0 -2.219798 8.957084 4.135877 36 1 0 -2.757795 7.022027 8.945769 37 1 0 -1.011570 6.825536 10.485843 38 1 0 0.658251 5.825426 11.985905 39 1 0 3.169986 4.940390 8.605393 40 1 0 1.475391 5.924216 7.098165 41 1 0 1.961310 8.705366 2.430200 42 1 0 0.485549 10.953748 -0.909401 43 1 0 -1.558817 11.555848 0.432541 44 1 0 -0.946230 11.045163 4.900751 45 1 0 -0.210249 10.061458 6.177648 46 1 0 -0.494655 6.482329 3.614670 47 1 0 -2.270433 6.502950 3.599950 48 1 0 -1.365080 7.426696 2.389977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904231 0.000000 3 F 8.727976 5.419683 0.000000 4 O 4.649164 4.244124 4.789964 0.000000 5 N 5.471878 3.865903 5.515403 2.843564 0.000000 6 N 5.993658 5.175366 6.092341 3.092443 1.352358 7 N 7.660617 5.274446 5.430591 4.464430 2.190561 8 N 2.553183 5.243551 7.421306 2.764413 4.375575 9 N 9.348858 12.642878 13.126094 8.980245 10.105169 10 C 7.269000 5.814003 5.996910 4.048288 2.083785 11 C 6.607204 3.969981 5.092201 3.780188 1.344173 12 C 4.096440 3.020889 5.802514 2.419221 1.447666 13 C 4.035580 2.883997 4.879472 1.404478 2.488596 14 C 2.848918 2.997879 5.891247 2.441322 3.846280 15 C 3.717700 3.808967 5.631721 2.953904 5.045657 16 C 1.733257 4.215173 7.178935 2.944300 4.279996 17 C 1.718009 6.318612 9.539278 4.985302 5.939835 18 C 2.539610 6.326721 8.790571 4.077953 5.343036 19 C 8.191608 11.531772 12.233054 7.951253 9.114042 20 C 3.986075 7.607047 9.482225 4.744686 6.035620 21 C 4.704309 8.679839 10.820024 6.054459 7.004730 22 C 6.078623 9.902065 11.610683 6.935279 7.903194 23 C 6.760620 10.171867 11.195955 6.737068 7.951111 24 C 6.292518 9.279597 9.909292 5.591244 7.112150 25 C 4.975497 7.966976 8.981277 4.462827 6.105839 26 C 5.265224 2.373880 3.622785 2.358833 2.976219 27 C 6.429391 3.622419 2.346919 2.646328 3.596878 28 C 7.599755 4.074799 1.344893 4.030588 4.596147 29 C 7.843572 3.614755 2.351570 4.944245 5.068983 30 C 6.923850 2.342252 3.608209 4.795893 4.647092 31 C 5.599979 1.354613 4.065354 3.685074 3.637970 32 H 8.069594 6.888815 6.622583 4.774562 3.125380 33 H 6.765433 3.343804 4.897578 4.260393 2.133172 34 H 4.126959 4.781710 5.735808 0.974273 3.238930 35 H 2.848868 2.275510 6.230796 3.357467 4.114776 36 H 2.453893 7.229382 10.618138 6.047848 6.865097 37 H 4.432346 8.683952 11.343066 6.555791 7.251171 38 H 6.777324 10.756394 12.649788 7.952105 8.740886 39 H 7.114986 9.724748 9.753942 5.780281 7.444193 40 H 4.914963 7.361368 7.989367 3.627583 5.630194 41 H 6.571664 4.511203 2.587078 2.247779 3.718931 42 H 8.877744 4.500886 2.596536 5.987673 6.030873 43 H 7.363206 2.555099 4.506535 5.765311 5.380538 44 H 4.130804 2.333234 6.146495 3.360561 2.075365 45 H 3.542004 3.867941 6.737301 2.709366 2.045897 46 H 4.208319 4.652215 5.517040 2.616015 5.170125 47 H 3.467249 4.384587 6.609515 3.938464 5.954737 48 H 4.613217 3.474673 4.914448 3.348216 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473357 6.432096 0.000000 9 N 9.129135 11.227690 7.624284 0.000000 10 C 1.320055 1.359439 5.759781 9.917764 0.000000 11 C 2.203395 1.321520 5.649999 11.283921 2.088249 12 C 2.438259 3.602037 3.345528 9.962215 3.475049 13 C 3.300539 4.376038 2.955618 9.967307 4.273123 14 C 4.630542 5.868220 2.474321 10.036596 5.726834 15 C 5.748347 6.878736 3.182308 10.375261 6.761214 16 C 4.757156 6.436879 1.302954 8.885035 6.016030 17 C 6.083980 8.071767 2.305143 7.760273 7.402060 18 C 5.281104 7.384906 1.379648 6.862048 6.588184 19 C 8.206924 10.361360 6.482040 1.159860 9.080643 20 C 5.645789 7.873234 2.463315 5.387457 6.876679 21 C 6.530817 8.781822 3.726328 4.831211 7.723785 22 C 7.238185 9.493631 4.871027 3.508707 8.325454 23 C 7.162173 9.377700 5.079526 2.595296 8.155091 24 C 6.362597 8.529807 4.247540 3.509260 7.353255 25 C 5.553361 7.738611 2.868481 4.832015 6.673659 26 C 3.993046 4.275872 4.420603 11.308203 4.589700 27 C 4.333055 4.331936 5.187448 11.481900 4.665068 28 C 5.394801 4.861495 6.538508 12.796387 5.475906 29 C 6.088639 5.318846 7.208859 13.881434 6.153333 30 C 5.852523 5.269379 6.681946 13.747289 6.096145 31 C 4.873207 4.766495 5.351271 12.525953 5.363029 32 H 2.099300 2.151369 6.393801 9.638076 1.080838 33 H 3.231555 2.148747 6.124036 12.220195 3.147835 34 H 3.266693 5.015997 1.926168 8.129201 4.389520 35 H 5.106435 6.101026 3.316517 10.930718 6.141677 36 H 6.955736 8.969595 3.347921 7.718653 8.262953 37 H 6.896256 9.101457 4.065802 5.634877 8.114399 38 H 8.056656 10.295877 5.827847 3.491335 9.113951 39 H 6.623643 8.678016 4.887656 3.492273 7.492248 40 H 5.165516 7.236060 2.525483 5.645528 6.256345 41 H 4.125882 4.411698 4.937677 10.680893 4.472367 42 H 7.024665 6.025592 8.283566 14.883920 6.960993 43 H 6.651583 5.946645 7.440747 14.657037 6.869579 44 H 3.262682 3.968801 4.036917 10.875079 4.124944 45 H 2.522474 4.196084 2.737454 9.113423 3.756089 46 H 5.645161 6.910129 3.002211 9.651590 6.643133 47 H 6.656294 7.875464 3.486577 10.576427 7.732312 48 H 6.074660 6.861038 4.184826 11.331530 6.938801 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346054 1.553553 0.000000 14 C 4.760556 2.549272 1.563835 0.000000 15 C 5.839161 3.921329 2.560271 1.535517 0.000000 16 C 5.443037 2.968045 2.521211 1.506481 2.487522 17 C 7.220762 4.774886 4.810213 3.917145 4.683988 18 C 6.668274 4.355240 4.256206 3.668886 4.359695 19 C 10.329946 8.891747 8.888836 8.909353 9.277192 20 C 7.372327 5.318689 5.261161 4.931390 5.495145 21 C 8.340866 6.338553 6.491831 6.137527 6.787141 22 C 9.211682 7.410114 7.553864 7.333996 7.902590 23 C 9.215177 7.603505 7.587580 7.528083 7.942613 24 C 8.348168 6.779814 6.569628 6.589184 6.879322 25 C 7.384028 5.594651 5.322096 5.229816 5.568222 26 C 3.218311 2.512412 1.526217 2.538098 3.003508 27 C 3.605804 3.567768 2.533158 3.629263 3.682326 28 C 4.237414 4.702535 3.806447 4.778963 4.684974 29 C 4.539605 5.064382 4.351027 5.133808 5.126138 30 C 4.232406 4.383412 3.849071 4.427623 4.658820 31 C 3.575462 3.107885 2.562993 3.125092 3.625032 32 H 3.131900 4.461699 5.200899 6.636399 7.615738 33 H 1.080477 2.854904 3.538937 4.812985 5.838202 34 H 4.374846 2.655331 1.924543 2.488029 3.075814 35 H 4.872750 2.750053 2.166478 1.092112 2.154495 36 H 8.144709 5.732881 5.869232 4.953816 5.683904 37 H 8.578979 6.487863 6.781067 6.303466 7.067091 38 H 10.039306 8.262400 8.510231 8.263374 8.882991 39 H 8.601792 7.243072 6.914348 7.064436 7.216402 40 H 6.851671 5.129231 4.619226 4.608387 4.789561 41 H 3.912895 3.807873 2.725423 3.871173 3.833170 42 H 5.363090 6.108960 5.433881 6.185459 6.093999 43 H 4.887191 5.066486 4.698356 5.102198 5.371847 44 H 2.733684 1.090367 2.190347 2.807902 4.226827 45 H 3.309036 1.090314 2.180516 2.761909 4.198674 46 H 6.023441 4.220530 2.781797 2.169516 1.092033 47 H 6.795323 4.715384 3.510903 2.171527 1.092348 48 H 5.800453 4.242379 2.824863 2.173984 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734891 6.613664 5.702192 0.000000 20 C 3.596572 2.537510 1.474677 4.227597 0.000000 21 C 4.716932 3.034776 2.503547 3.719585 1.400250 22 C 5.972913 4.411631 3.775461 2.453551 2.420880 23 C 6.316439 5.202718 4.266764 1.435436 2.792161 24 C 5.538484 4.939350 3.764800 2.453791 2.421013 25 C 4.155873 3.756634 2.486853 3.720107 1.399863 26 C 3.866641 6.243135 5.748588 10.258931 6.749637 27 C 4.882213 7.240928 6.555026 10.498482 7.364167 28 C 6.137885 8.534791 7.909062 11.834337 8.745687 29 C 6.585741 8.991418 8.551384 12.879856 9.539340 30 C 5.874190 8.214130 7.955367 12.694175 9.079969 31 C 4.527789 6.848307 6.598245 11.451429 7.747371 32 H 6.812179 8.021445 7.119148 8.896217 7.199076 33 H 5.697750 7.609054 7.193435 11.235015 8.049781 34 H 2.452973 4.195271 3.175507 7.072069 3.772350 35 H 2.120052 4.267312 4.329120 9.790050 5.699089 36 H 3.489708 1.079779 2.208781 6.611406 2.940069 37 H 4.822888 2.753569 2.729227 4.584744 2.161139 38 H 6.859513 5.077129 4.648612 2.675377 3.403673 39 H 6.179928 5.875688 4.633381 2.675759 3.403982 40 H 3.778665 4.023023 2.686510 4.593599 2.150939 41 H 4.904130 7.143523 6.283573 9.740573 6.905653 42 H 7.650929 10.059227 9.629226 13.898512 10.611240 43 H 6.517788 8.773203 8.654893 13.585924 9.854569 44 H 3.356327 5.095692 4.951264 9.787983 6.059510 45 H 2.579471 3.930872 3.509039 8.029986 4.423376 46 H 2.771818 4.805813 4.202431 8.590593 5.102911 47 H 2.697428 4.501058 4.416729 9.468539 5.611719 48 H 3.440358 5.716482 5.412515 10.249748 6.538522 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005925 9.042502 8.998173 7.904886 6.702705 27 C 8.678997 9.581273 9.337817 8.132030 7.056853 28 C 10.062195 10.964575 10.698336 9.472403 8.421640 29 C 10.818388 11.820455 11.681087 10.510617 9.378354 30 C 10.293832 11.396443 11.419665 10.343296 9.121409 31 C 8.937338 10.064385 10.147787 9.122052 7.867760 32 H 7.957337 8.390968 8.115199 7.366321 6.878033 33 H 9.046903 10.005270 10.067647 9.182934 8.135483 34 H 5.091745 5.978404 5.818365 4.709290 3.526893 35 H 6.793380 8.061469 8.385719 7.534692 6.162447 36 H 2.942638 4.261987 5.272407 5.281512 4.281311 37 H 1.084397 2.133400 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408492 3.872999 39 H 3.873218 3.408601 2.157025 1.083982 2.147637 40 H 3.395692 3.872714 3.390748 2.142439 1.083568 41 H 8.239170 9.026517 8.651125 7.392594 6.419257 42 H 11.896390 12.887311 12.719938 11.529822 10.419486 43 H 11.021433 12.176216 12.282793 11.252761 9.998134 44 H 6.996826 8.149169 8.469525 7.717621 6.493462 45 H 5.341690 6.429137 6.724689 6.024326 4.851585 46 H 6.461649 7.448809 7.319196 6.159535 4.928046 47 H 6.817043 7.974630 8.117532 7.145055 5.828678 48 H 7.844143 8.946290 8.938137 7.824750 6.542664 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785968 2.380730 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559816 5.492816 6.270283 7.037680 7.091128 33 H 3.049825 3.543591 3.918381 3.899860 3.445976 34 H 3.196770 3.609149 4.993489 5.876986 5.634935 35 H 2.758457 4.040160 4.998695 5.055751 4.099517 36 H 7.296784 8.316120 9.604951 10.031213 9.209446 37 H 8.304598 9.118382 10.487202 11.129018 10.480132 38 H 10.013824 10.597408 11.981591 12.807341 12.337608 39 H 8.131949 8.174656 9.461978 10.592992 10.567296 40 H 5.898292 6.137646 7.480700 8.486310 8.320382 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752662 3.992903 4.928457 4.987716 4.059035 45 H 3.461356 4.469139 5.690058 6.121643 5.430979 46 H 3.332389 3.678418 4.770647 5.476090 5.248253 47 H 4.010167 4.742999 5.666716 5.989914 5.425468 48 H 2.668746 3.205888 3.956661 4.270889 3.875547 31 32 33 34 35 31 C 0.000000 32 H 6.399882 0.000000 33 H 2.983873 4.162719 0.000000 34 H 4.434772 5.025345 4.939847 0.000000 35 H 2.823873 7.125633 4.717942 3.490892 0.000000 36 H 7.845968 8.835529 8.537869 5.235502 5.212385 37 H 9.101475 8.415094 9.218529 5.622223 6.806275 38 H 10.990912 9.137443 10.836989 6.999124 8.928235 39 H 9.422522 7.414193 9.463136 4.995927 8.072186 40 H 7.124747 6.525079 7.563303 2.752362 5.623865 41 H 3.367021 5.154758 4.126594 3.169569 4.522649 42 H 3.386795 7.796109 4.661857 6.930402 6.063035 43 H 2.135603 7.883680 3.961790 6.556505 4.572217 44 H 2.821667 5.161009 2.696188 3.633694 2.562632 45 H 4.113849 4.605383 3.796702 2.539873 3.070303 46 H 4.258917 7.389849 6.180179 2.647852 3.061402 47 H 4.432640 8.586487 6.758199 3.889014 2.512479 48 H 3.076707 7.833363 5.640762 3.742873 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726907 2.457378 0.000000 39 H 6.291872 4.957346 4.303482 0.000000 40 H 4.747493 4.298106 4.956559 2.472105 0.000000 41 H 8.219259 8.790060 10.064964 7.332731 5.455347 42 H 11.095138 12.212088 13.878704 11.571430 9.507738 43 H 9.719472 11.124038 13.085616 11.529154 9.238628 44 H 5.985780 7.000198 8.945357 8.242321 6.075934 45 H 4.836386 5.447371 7.241140 6.598885 4.561305 46 H 5.816674 6.899132 8.475747 6.380791 4.040707 47 H 5.393027 7.007447 8.908449 7.556071 5.157871 48 H 6.714300 8.125848 9.936788 8.085786 5.700242 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475719 5.984665 4.538828 0.000000 45 H 4.538504 7.176809 6.087536 1.771951 0.000000 46 H 3.518042 6.435961 6.082679 4.762076 4.411339 47 H 4.911883 6.909362 6.005885 4.906862 4.853026 48 H 3.563914 5.172119 4.573728 4.424106 4.756265 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319094 0.0729733 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4770850195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346287361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000013 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3063 1663. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000772 0.000001689 0.000001343 2 9 0.000000473 0.000002063 0.000001166 3 9 -0.000001525 -0.000000581 -0.000000669 4 8 -0.000000287 -0.000000120 -0.000000874 5 7 0.000001757 -0.000001025 0.000000364 6 7 0.000001846 -0.000001156 -0.000000221 7 7 0.000002347 -0.000001162 -0.000000301 8 7 0.000000241 0.000000458 -0.000000299 9 7 0.000000380 -0.000003433 -0.000001545 10 6 0.000001604 -0.000001842 -0.000000873 11 6 0.000002051 -0.000000071 -0.000000216 12 6 0.000000827 0.000000414 0.000000442 13 6 0.000000159 0.000000005 0.000000308 14 6 -0.000000938 0.000001222 0.000000610 15 6 -0.000001880 0.000001177 0.000000521 16 6 -0.000000863 0.000001408 0.000000052 17 6 -0.000000123 0.000001394 0.000000942 18 6 -0.000000455 0.000000413 0.000001072 19 6 -0.000001147 -0.000001920 -0.000002275 20 6 0.000000065 -0.000000340 -0.000000358 21 6 0.000000243 -0.000000158 -0.000000165 22 6 0.000000925 -0.000001373 -0.000000242 23 6 0.000000248 -0.000001980 -0.000000998 24 6 -0.000000395 -0.000001876 -0.000000911 25 6 -0.000000646 -0.000000744 -0.000000805 26 6 -0.000000272 0.000000804 0.000000006 27 6 -0.000001197 0.000000195 0.000000062 28 6 -0.000000799 0.000000032 -0.000000414 29 6 -0.000001023 0.000000768 0.000000425 30 6 -0.000000533 0.000001384 0.000000835 31 6 -0.000000045 0.000001124 0.000000583 32 1 0.000002186 -0.000002498 -0.000000989 33 1 0.000001644 0.000000022 0.000000336 34 1 -0.000000555 -0.000000463 0.000000025 35 1 0.000000061 0.000001555 0.000001225 36 1 0.000000478 0.000001358 0.000001008 37 1 0.000000982 0.000000055 0.000000171 38 1 0.000000893 -0.000001178 -0.000000701 39 1 -0.000001162 -0.000002126 -0.000001565 40 1 -0.000001084 -0.000000927 -0.000000957 41 1 -0.000001034 -0.000000695 -0.000000505 42 1 -0.000000950 0.000000757 0.000000186 43 1 -0.000000065 0.000001823 0.000001202 44 1 0.000001371 0.000000845 0.000001041 45 1 0.000001184 0.000000352 0.000000392 46 1 -0.000001860 0.000000696 0.000000032 47 1 -0.000001974 0.000002017 0.000000760 48 1 -0.000001925 0.000001638 0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003433 RMS 0.000001108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000894 RMS 0.000000169 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 DE= -2.73D-11 DEPred=-1.05D-11 R= 2.59D+00 Trust test= 2.59D+00 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00089 0.00355 0.00419 0.00569 Eigenvalues --- 0.00812 0.00904 0.01036 0.01256 0.01496 Eigenvalues --- 0.01695 0.01804 0.01857 0.01976 0.02066 Eigenvalues --- 0.02099 0.02149 0.02157 0.02176 0.02188 Eigenvalues --- 0.02205 0.02229 0.02240 0.02244 0.02249 Eigenvalues --- 0.02267 0.02290 0.02354 0.02469 0.02513 Eigenvalues --- 0.02598 0.02985 0.03963 0.04308 0.04779 Eigenvalues --- 0.04821 0.04960 0.05446 0.05500 0.05650 Eigenvalues --- 0.05795 0.05960 0.06692 0.07061 0.07688 Eigenvalues --- 0.07727 0.08421 0.08834 0.09219 0.10878 Eigenvalues --- 0.12599 0.13727 0.14833 0.15217 0.15313 Eigenvalues --- 0.15867 0.15940 0.15964 0.15992 0.16001 Eigenvalues --- 0.16019 0.16049 0.16153 0.16527 0.17084 Eigenvalues --- 0.18205 0.18580 0.20216 0.20681 0.21790 Eigenvalues --- 0.21822 0.22132 0.22796 0.23099 0.23428 Eigenvalues --- 0.23868 0.24074 0.24281 0.24780 0.24979 Eigenvalues --- 0.25178 0.25468 0.25975 0.26594 0.27099 Eigenvalues --- 0.27970 0.28663 0.29609 0.30657 0.31587 Eigenvalues --- 0.32529 0.33211 0.33937 0.34436 0.34574 Eigenvalues --- 0.34692 0.34768 0.34965 0.35025 0.35430 Eigenvalues --- 0.35455 0.35517 0.35541 0.35561 0.35696 Eigenvalues --- 0.35818 0.35985 0.36047 0.36300 0.37457 Eigenvalues --- 0.38055 0.39294 0.40286 0.41291 0.42871 Eigenvalues --- 0.42998 0.44591 0.45321 0.45787 0.46155 Eigenvalues --- 0.46412 0.46671 0.47088 0.47307 0.47782 Eigenvalues --- 0.48135 0.49046 0.49121 0.49457 0.51909 Eigenvalues --- 0.52399 0.53584 0.54834 0.55585 0.59546 Eigenvalues --- 0.62153 0.65973 1.27213 Eigenvalue 1 is 5.73D-08 Eigenvector: D47 D46 D45 D41 D40 1 -0.21839 -0.21786 -0.21470 -0.19492 -0.19439 D39 D7 D65 D74 D6 1 -0.19124 0.16032 0.16012 -0.15665 0.15024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-1.48763356D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06546 0.16362 0.05235 0.02193 0.69664 Iteration 1 RMS(Cart)= 0.00000952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58260 0.00000 0.00000 0.00000 0.00001 -1.58259 D15 2.55897 0.00000 0.00000 0.00000 0.00000 2.55897 D16 0.51526 0.00000 0.00000 0.00001 0.00001 0.51527 D17 1.48600 0.00000 0.00001 0.00000 0.00000 1.48600 D18 -0.65562 0.00000 0.00000 0.00000 0.00000 -0.65562 D19 -2.69933 0.00000 0.00001 0.00000 0.00001 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95272 0.00000 -0.00001 0.00000 -0.00001 0.95272 D31 3.07486 0.00000 -0.00001 0.00000 -0.00001 3.07485 D32 -1.09202 0.00000 -0.00001 0.00000 -0.00001 -1.09203 D33 3.07681 0.00000 -0.00001 0.00000 0.00000 3.07681 D34 -1.08424 0.00000 -0.00001 0.00000 -0.00001 -1.08425 D35 1.03207 0.00000 -0.00001 0.00000 0.00000 1.03206 D36 -1.11122 0.00000 -0.00001 0.00000 -0.00001 -1.11123 D37 1.01091 0.00000 -0.00001 0.00000 -0.00001 1.01090 D38 3.12722 0.00000 -0.00001 0.00000 0.00000 3.12722 D39 -1.04233 0.00000 0.00000 -0.00001 0.00000 -1.04234 D40 1.08946 0.00000 0.00000 -0.00001 0.00000 1.08945 D41 -3.13060 0.00000 0.00000 -0.00001 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00000 0.00000 0.00000 1.04002 D45 1.02372 0.00000 0.00000 -0.00001 0.00000 1.02372 D46 -3.12767 0.00000 0.00000 -0.00001 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 -0.00001 0.00000 -1.06455 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 -0.00001 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 -0.00001 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 -0.00001 1.04244 D54 1.00705 0.00000 0.00000 0.00001 0.00000 1.00706 D55 3.10352 0.00000 0.00000 0.00001 0.00001 3.10353 D56 -1.08916 0.00000 0.00000 0.00001 0.00001 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00001 0.00001 0.96494 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00001 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00001 0.00001 -1.10169 D62 0.98880 0.00000 0.00000 0.00001 0.00001 0.98881 D63 2.36969 0.00000 0.00000 0.00001 0.00001 2.36970 D64 -0.78750 0.00000 0.00000 0.00000 0.00000 -0.78749 D65 -1.76456 0.00000 0.00000 0.00001 0.00001 -1.76455 D66 1.36144 0.00000 0.00000 0.00001 0.00001 1.36145 D67 0.30966 0.00000 0.00000 0.00001 0.00001 0.30967 D68 -2.84753 0.00000 0.00000 0.00000 0.00000 -2.84752 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00001 -0.00001 0.00000 2.83196 D74 -0.30741 0.00000 0.00000 -0.00001 0.00000 -0.30742 D75 -0.32082 0.00000 0.00000 -0.00001 0.00000 -0.32082 D76 2.82299 0.00000 0.00000 -0.00001 -0.00001 2.82299 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00001 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 -0.00001 -0.00001 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00001 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00001 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00001 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02215 0.00000 0.00001 0.00000 0.00001 -0.02214 D106 3.10872 0.00000 0.00001 0.00000 0.00001 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.196070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927687 6.677273 2 9 0 -2.006962 10.812361 2.835638 3 9 0 2.412114 9.469352 -0.000038 4 8 0 1.072976 8.393430 4.471295 5 7 0 1.117237 11.169752 5.084409 6 7 0 2.151831 10.906604 5.914616 7 7 0 2.699544 12.550988 4.462276 8 7 0 -0.511401 7.358185 6.486236 9 7 0 3.789828 4.281872 11.978549 10 6 0 3.071517 11.759428 5.503018 11 6 0 1.463945 12.145416 4.227279 12 6 0 -0.104887 10.396161 5.145337 13 6 0 -0.064484 9.169033 4.193470 14 6 0 -1.365213 8.319478 4.372190 15 6 0 -1.373809 7.104285 3.433551 16 6 0 -1.499407 7.859324 5.800383 17 6 0 -2.209275 7.235636 8.040550 18 6 0 -0.890959 7.007081 7.765334 19 6 0 2.997869 4.744220 11.268401 20 6 0 0.109677 6.428944 8.681390 21 6 0 -0.108394 6.398418 10.064218 22 6 0 0.832835 5.843576 10.916350 23 6 0 2.017519 5.316141 10.389598 24 6 0 2.251279 5.348887 9.010508 25 6 0 1.300589 5.902561 8.167322 26 6 0 0.062492 9.652374 2.751389 27 6 0 1.188021 9.325417 1.997188 28 6 0 1.313322 9.799618 0.701615 29 6 0 0.353027 10.600209 0.105823 30 6 0 -0.775518 10.932548 0.846858 31 6 0 -0.899211 10.457740 2.141298 32 1 0 4.042631 11.816767 5.974038 33 1 0 0.794397 12.524835 3.468876 34 1 0 0.904575 7.946449 5.320446 35 1 0 -2.219799 8.957087 4.135882 36 1 0 -2.757794 7.022009 8.945765 37 1 0 -1.011567 6.825533 10.485844 38 1 0 0.658252 5.825420 11.985905 39 1 0 3.169989 4.940387 8.605396 40 1 0 1.475398 5.924221 7.098167 41 1 0 1.961312 8.705379 2.430209 42 1 0 0.485543 10.953726 -0.909413 43 1 0 -1.558829 11.555827 0.432524 44 1 0 -0.946230 11.045174 4.900747 45 1 0 -0.210256 10.061471 6.177647 46 1 0 -0.494658 6.482332 3.614671 47 1 0 -2.270437 6.502958 3.599951 48 1 0 -1.365080 7.426705 2.389981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904244 0.000000 3 F 8.727975 5.419683 0.000000 4 O 4.649164 4.244128 4.789960 0.000000 5 N 5.471887 3.865918 5.515403 2.843560 0.000000 6 N 5.993663 5.175379 6.092338 3.092434 1.352359 7 N 7.660627 5.274464 5.430593 4.464425 2.190561 8 N 2.553182 5.243558 7.421302 2.764411 4.375571 9 N 9.348856 12.642899 13.126104 8.980260 10.105187 10 C 7.269006 5.814017 5.996906 4.048279 2.083785 11 C 6.607217 3.970000 5.092205 3.780185 1.344173 12 C 4.096450 3.020898 5.802513 2.419220 1.447667 13 C 4.035583 2.884000 4.879471 1.404480 2.488596 14 C 2.848916 2.997883 5.891247 2.441322 3.846280 15 C 3.717691 3.808965 5.631722 2.953907 5.045658 16 C 1.733256 4.215181 7.178932 2.944299 4.279996 17 C 1.718008 6.318624 9.539276 4.985303 5.939841 18 C 2.539609 6.326732 8.790568 4.077953 5.343037 19 C 8.191606 11.531790 12.233058 7.951264 9.114054 20 C 3.986075 7.607058 9.482220 4.744687 6.035620 21 C 4.704309 8.679852 10.820021 6.054461 7.004734 22 C 6.078623 9.902080 11.610681 6.935284 7.903200 23 C 6.760620 10.171883 11.195955 6.737075 7.951119 24 C 6.292517 9.279612 9.909291 5.591252 7.112157 25 C 4.975496 7.966988 8.981273 4.462830 6.105839 26 C 5.265227 2.373880 3.622785 2.358834 2.976224 27 C 6.429391 3.622419 2.346920 2.646326 3.596876 28 C 7.599755 4.074799 1.344894 4.030585 4.596150 29 C 7.843574 3.614754 2.351571 4.944244 5.068996 30 C 6.923855 2.342252 3.608210 4.795893 4.647109 31 C 5.599985 1.354613 4.065355 3.685076 3.637984 32 H 8.069597 6.888829 6.622577 4.774550 3.125380 33 H 6.765450 3.343825 4.897586 4.260395 2.133173 34 H 4.126955 4.781713 5.735806 0.974274 3.238923 35 H 2.848867 2.275517 6.230800 3.357467 4.114778 36 H 2.453893 7.229396 10.618137 6.047849 6.865107 37 H 4.432346 8.683966 11.343064 6.555793 7.251175 38 H 6.777324 10.756409 12.649787 7.952109 8.740892 39 H 7.114984 9.724763 9.753943 5.780291 7.444201 40 H 4.914961 7.361379 7.989362 3.627587 5.630194 41 H 6.571660 4.511202 2.587079 2.247773 3.718922 42 H 8.877747 4.500886 2.596537 5.987671 6.030888 43 H 7.363212 2.555097 4.506537 5.765312 5.380560 44 H 4.130822 2.333245 6.146494 3.360561 2.075367 45 H 3.542013 3.867947 6.737301 2.709370 2.045896 46 H 4.208309 4.652216 5.517041 2.616023 5.170129 47 H 3.467237 4.384581 6.609516 3.938468 5.954738 48 H 4.613209 3.474665 4.914448 3.348215 5.237580 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473346 6.432090 0.000000 9 N 9.129150 11.227705 7.624289 0.000000 10 C 1.320055 1.359439 5.759770 9.917778 0.000000 11 C 2.203395 1.321520 5.649996 11.283938 2.088249 12 C 2.438261 3.602039 3.345529 9.962235 3.475050 13 C 3.300537 4.376040 2.955619 9.967323 4.273121 14 C 4.630539 5.868223 2.474321 10.036603 5.726831 15 C 5.748343 6.878739 3.182310 10.375267 6.761211 16 C 4.757152 6.436880 1.302954 8.885039 6.016026 17 C 6.083982 8.071773 2.305144 7.760270 7.402062 18 C 5.281099 7.384904 1.379649 6.862049 6.588178 19 C 8.206934 10.361368 6.482044 1.159860 9.080650 20 C 5.645783 7.873230 2.463317 5.387457 6.876671 21 C 6.530815 8.781822 3.726329 4.831207 7.723782 22 C 7.238186 9.493632 4.871029 3.508703 8.325452 23 C 7.162176 9.377703 5.079529 2.595295 8.155091 24 C 6.362598 8.529807 4.247544 3.509262 7.353252 25 C 5.553353 7.738606 2.868484 4.832018 6.673648 26 C 3.993049 4.275879 4.420604 11.308219 4.589703 27 C 4.333051 4.331936 5.187445 11.481913 4.665063 28 C 5.394803 4.861503 6.538504 12.796400 5.475908 29 C 6.088650 5.318869 7.208857 13.881449 6.153348 30 C 5.852539 5.269407 6.681946 13.747306 6.096165 31 C 4.873219 4.766514 5.351273 12.525971 5.363043 32 H 2.099298 2.151369 6.393787 9.638086 1.080838 33 H 3.231555 2.148747 6.124038 12.220213 3.147834 34 H 3.266681 5.015990 1.926163 8.129215 4.389508 35 H 5.106433 6.101032 3.316516 10.930723 6.141677 36 H 6.955742 8.969605 3.347921 7.718645 8.262959 37 H 6.896256 9.101459 4.065802 5.634872 8.114397 38 H 8.056659 10.295879 5.827848 3.491327 9.113952 39 H 6.623646 8.678018 4.887660 3.492278 7.492247 40 H 5.165509 7.236055 2.525486 5.645532 6.256335 41 H 4.125868 4.411688 4.937671 10.680903 4.472352 42 H 7.024679 6.025619 8.283564 14.883935 6.961012 43 H 6.651603 5.946679 7.440748 14.657055 6.869604 44 H 3.262685 3.968804 4.036922 10.875099 4.124946 45 H 2.522476 4.196084 2.737457 9.113446 3.756090 46 H 5.645160 6.910133 3.002213 9.651596 6.643131 47 H 6.656292 7.875466 3.486583 10.576434 7.732309 48 H 6.074653 6.861038 4.184825 11.331535 6.938795 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346056 1.553553 0.000000 14 C 4.760560 2.549272 1.563835 0.000000 15 C 5.839166 3.921329 2.560272 1.535517 0.000000 16 C 5.443041 2.968048 2.521212 1.506480 2.487519 17 C 7.220771 4.774896 4.810216 3.917144 4.683983 18 C 6.668276 4.355245 4.256209 3.668887 4.359695 19 C 10.329958 8.891763 8.888849 8.909359 9.277195 20 C 7.372327 5.318695 5.261164 4.931391 5.495146 21 C 8.340869 6.338561 6.491835 6.137528 6.787140 22 C 9.211686 7.410125 7.553871 7.333998 7.902591 23 C 9.215184 7.603518 7.587590 7.528087 7.942616 24 C 8.348173 6.779826 6.569637 6.589189 6.879327 25 C 7.384028 5.594658 5.322102 5.229819 5.568225 26 C 3.218320 2.512414 1.526217 2.538100 3.003509 27 C 3.605806 3.567765 2.533156 3.629263 3.682328 28 C 4.237423 4.702535 3.806446 4.778963 4.684973 29 C 4.539626 5.064388 4.351027 5.133807 5.126132 30 C 4.232433 4.383420 3.849073 4.427623 4.658812 31 C 3.575482 3.107892 2.562995 3.125093 3.625028 32 H 3.131900 4.461700 5.200895 6.636394 7.615733 33 H 1.080477 2.854906 3.538943 4.812995 5.838213 34 H 4.374842 2.655328 1.924543 2.488026 3.075816 35 H 4.872758 2.750052 2.166477 1.092111 2.154494 36 H 8.144722 5.732894 5.869237 4.953816 5.683897 37 H 8.578983 6.487871 6.781071 6.303467 7.067089 38 H 10.039311 8.262410 8.510237 8.263376 8.882990 39 H 8.601798 7.243086 6.914359 7.064442 7.216407 40 H 6.851671 5.129239 4.619232 4.608391 4.789565 41 H 3.912888 3.807866 2.725420 3.871172 3.833174 42 H 5.363114 6.108967 5.433882 6.185458 6.093991 43 H 4.887222 5.066496 4.698358 5.102197 5.371836 44 H 2.733686 1.090367 2.190347 2.807906 4.226830 45 H 3.309035 1.090314 2.180517 2.761909 4.198675 46 H 6.023448 4.220535 2.781801 2.169517 1.092033 47 H 6.795328 4.715385 3.510904 2.171527 1.092348 48 H 5.800455 4.242375 2.824859 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734894 6.613662 5.702192 0.000000 20 C 3.596573 2.537511 1.474677 4.227597 0.000000 21 C 4.716933 3.034776 2.503547 3.719583 1.400250 22 C 5.972915 4.411631 3.775462 2.453548 2.420880 23 C 6.316442 5.202718 4.266765 1.435435 2.792162 24 C 5.538488 4.939350 3.764801 2.453793 2.421013 25 C 4.155876 3.756635 2.486854 3.720108 1.399863 26 C 3.866642 6.243138 5.748591 10.258943 6.749640 27 C 4.882211 7.240928 6.555025 10.498491 7.364166 28 C 6.137883 8.534791 7.909061 11.834345 8.745685 29 C 6.585740 8.991421 8.551385 12.879866 9.539341 30 C 5.874191 8.214135 7.955371 12.694188 9.079973 31 C 4.527792 6.848313 6.598250 11.451443 7.747377 32 H 6.812172 8.021444 7.119139 8.896220 7.199064 33 H 5.697758 7.609066 7.193441 11.235028 8.049785 34 H 2.452969 4.195268 3.175505 7.072080 3.772350 35 H 2.120050 4.267311 4.329119 9.790053 5.699089 36 H 3.489708 1.079779 2.208780 6.611401 2.940069 37 H 4.822889 2.753570 2.729226 4.584740 2.161139 38 H 6.859514 5.077129 4.648612 2.675372 3.403673 39 H 6.179931 5.875687 4.633381 2.675762 3.403981 40 H 3.778668 4.023022 2.686511 4.593601 2.150938 41 H 4.904126 7.143519 6.283568 9.740578 6.905648 42 H 7.650929 10.059228 9.629227 13.898521 10.611241 43 H 6.517789 8.773209 8.654898 13.585938 9.854574 44 H 3.356335 5.095707 4.951274 9.788001 6.059520 45 H 2.579475 3.930882 3.509047 8.030006 4.423385 46 H 2.771816 4.805807 4.202430 8.590597 5.102912 47 H 2.697428 4.501053 4.416732 9.468544 5.611724 48 H 3.440355 5.716476 5.412513 10.249750 6.538521 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789243 2.426713 1.399144 0.000000 25 C 2.414399 2.789163 2.407569 1.386120 0.000000 26 C 8.005929 9.042509 8.998182 7.904895 6.702710 27 C 8.678997 9.581275 9.337821 8.132034 7.056853 28 C 10.062195 10.964577 10.698340 9.472406 8.421639 29 C 10.818392 11.820460 11.681094 10.510622 9.378355 30 C 10.293839 11.396451 11.419674 10.343305 9.121413 31 C 8.937346 10.064394 10.147798 9.122062 7.867766 32 H 7.957330 8.390962 8.115195 7.366313 6.878017 33 H 9.046909 10.005278 10.067656 9.182942 8.135487 34 H 5.091746 5.978408 5.818373 4.709299 3.526897 35 H 6.793379 8.061469 8.385721 7.534695 6.162449 36 H 2.942639 4.261986 5.272405 5.281509 4.281309 37 H 1.084397 2.133400 3.385689 3.873405 3.401982 38 H 2.146847 1.083861 2.157584 3.408490 3.872999 39 H 3.873217 3.408599 2.157024 1.083981 2.147637 40 H 3.395691 3.872714 3.390749 2.142440 1.083568 41 H 8.239166 9.026515 8.651125 7.392595 6.419253 42 H 11.896393 12.887316 12.719943 11.529826 10.419486 43 H 11.021441 12.176226 12.282804 11.252770 9.998139 44 H 6.996838 8.149183 8.469540 7.717635 6.493472 45 H 5.341701 6.429151 6.724706 6.024343 4.851597 46 H 6.461648 7.448810 7.319199 6.159539 4.928050 47 H 6.817045 7.974634 8.117537 7.145063 5.828686 48 H 7.844141 8.946290 8.938139 7.824753 6.542666 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380730 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559818 5.492810 6.270284 7.037694 7.091147 33 H 3.049837 3.543598 3.918395 3.899887 3.446010 34 H 3.196771 3.609147 4.993487 5.876985 5.634935 35 H 2.758459 4.040163 4.998699 5.055755 4.099521 36 H 7.296788 8.316121 9.604951 10.031216 9.209453 37 H 8.304603 9.118382 10.487202 11.129022 10.480140 38 H 10.013830 10.597410 11.981592 12.807347 12.337618 39 H 8.131959 8.174662 9.461982 10.592998 10.567305 40 H 5.898297 6.137647 7.480698 8.486310 8.320386 41 H 2.146037 1.081634 2.145993 3.402901 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752663 3.992900 4.928457 4.987721 4.059044 45 H 3.461358 4.469138 5.690060 6.121648 5.430985 46 H 3.332392 3.678422 4.770647 5.476084 5.248247 47 H 4.010166 4.743000 5.666713 5.989905 5.425455 48 H 2.668741 3.205888 3.956657 4.270878 3.875532 31 32 33 34 35 31 C 0.000000 32 H 6.399894 0.000000 33 H 2.983898 4.162718 0.000000 34 H 4.434773 5.025330 4.939846 0.000000 35 H 2.823876 7.125631 4.717955 3.490888 0.000000 36 H 7.845976 8.835533 8.537884 5.235500 5.212383 37 H 9.101483 8.415089 9.218535 5.622222 6.806274 38 H 10.990922 9.137440 10.836996 6.999127 8.928235 39 H 9.422534 7.414186 9.463146 4.995939 8.072190 40 H 7.124753 6.525063 7.563308 2.752368 5.623868 41 H 3.367021 5.154741 4.126593 3.169565 4.522650 42 H 3.386796 7.796128 4.661886 6.930401 6.063039 43 H 2.135603 7.883706 3.961828 6.556505 4.572219 44 H 2.821674 5.161012 2.696189 3.633693 2.562636 45 H 4.113855 4.605384 3.796700 2.539874 3.070299 46 H 4.258916 7.389844 6.180191 2.647859 3.061403 47 H 4.432632 8.586482 6.758209 3.889019 2.512476 48 H 3.076695 7.833355 5.640770 3.742872 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726906 2.457377 0.000000 39 H 6.291868 4.957345 4.303481 0.000000 40 H 4.747491 4.298106 4.956558 2.472106 0.000000 41 H 8.219255 8.790056 10.064962 7.332735 5.455344 42 H 11.095141 12.212092 13.878709 11.571434 9.507737 43 H 9.719480 11.124047 13.085626 11.529163 9.238631 44 H 5.985799 7.000210 8.945370 8.242336 6.075944 45 H 4.836399 5.447381 7.241153 6.598903 4.561318 46 H 5.816665 6.899130 8.475747 6.380797 4.040711 47 H 5.393019 7.007448 8.908451 7.556080 5.157880 48 H 6.714293 8.125846 9.936787 8.085790 5.700244 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475712 5.984672 4.538839 0.000000 45 H 4.538500 7.176815 6.087544 1.771949 0.000000 46 H 3.518049 6.435953 6.082670 4.762083 4.411345 47 H 4.911888 6.909350 6.005869 4.906864 4.853028 48 H 3.563917 5.172107 4.573710 4.424104 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319094 0.0729732 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4761218776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4336656374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000007 0.000001 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1826. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3052 2950. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1826. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2953 902. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000072 0.000002252 0.000001285 2 9 0.000000143 0.000001834 0.000001538 3 9 -0.000002150 -0.000000400 -0.000000330 4 8 -0.000001123 -0.000000170 -0.000000457 5 7 0.000001640 -0.000000937 0.000000082 6 7 0.000000994 -0.000001304 -0.000000596 7 7 0.000001939 -0.000001594 -0.000000444 8 7 -0.000000068 0.000000152 0.000000767 9 7 -0.000000149 -0.000002948 -0.000002165 10 6 0.000002154 -0.000001528 -0.000000567 11 6 0.000002058 -0.000000084 -0.000000026 12 6 0.000001407 0.000000943 0.000000685 13 6 0.000000704 -0.000000304 0.000000480 14 6 -0.000000586 0.000001101 0.000000501 15 6 -0.000001561 0.000001274 0.000000262 16 6 -0.000000395 0.000001154 0.000000619 17 6 0.000000720 0.000000926 0.000001114 18 6 -0.000000207 0.000000675 -0.000000052 19 6 0.000000291 -0.000002791 -0.000001356 20 6 -0.000000170 -0.000000475 -0.000000208 21 6 0.000000693 -0.000000046 0.000000105 22 6 -0.000000019 -0.000001098 -0.000000680 23 6 -0.000000181 -0.000001646 -0.000001172 24 6 -0.000000450 -0.000001513 -0.000001466 25 6 -0.000000901 -0.000001434 -0.000000770 26 6 -0.000000506 0.000000730 0.000000446 27 6 -0.000000904 -0.000000118 -0.000000117 28 6 -0.000000382 -0.000000122 -0.000001016 29 6 -0.000000903 0.000000721 0.000000606 30 6 -0.000000344 0.000001400 0.000000829 31 6 0.000000390 0.000001215 0.000000485 32 1 0.000002228 -0.000002439 -0.000000983 33 1 0.000001583 -0.000000088 0.000000338 34 1 -0.000000185 -0.000000346 -0.000000476 35 1 -0.000000396 0.000001964 0.000000993 36 1 0.000000393 0.000001506 0.000001063 37 1 0.000000756 0.000000226 0.000000239 38 1 0.000000842 -0.000001148 -0.000000401 39 1 -0.000000915 -0.000002251 -0.000001696 40 1 -0.000000849 -0.000000781 -0.000000851 41 1 -0.000001096 -0.000000575 -0.000000664 42 1 -0.000000965 0.000000835 0.000000274 43 1 -0.000000021 0.000001934 0.000001142 44 1 0.000001430 0.000000979 0.000000810 45 1 0.000001137 -0.000000022 0.000000459 46 1 -0.000002060 0.000000892 0.000000114 47 1 -0.000001980 0.000001958 0.000000831 48 1 -0.000001962 0.000001490 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002948 RMS 0.000001109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000696 RMS 0.000000172 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= 2.05D-10 DEPred=-2.20D-11 R=-9.32D+00 Trust test=-9.32D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00167 0.00325 0.00418 0.00564 Eigenvalues --- 0.00680 0.01046 0.01130 0.01246 0.01607 Eigenvalues --- 0.01770 0.01843 0.01911 0.02043 0.02103 Eigenvalues --- 0.02128 0.02153 0.02169 0.02193 0.02195 Eigenvalues --- 0.02228 0.02235 0.02241 0.02245 0.02252 Eigenvalues --- 0.02269 0.02293 0.02440 0.02488 0.02504 Eigenvalues --- 0.02699 0.03048 0.04098 0.04366 0.04835 Eigenvalues --- 0.04949 0.05138 0.05473 0.05528 0.05614 Eigenvalues --- 0.05773 0.06061 0.06444 0.07242 0.07403 Eigenvalues --- 0.08047 0.08317 0.08933 0.09543 0.11343 Eigenvalues --- 0.13439 0.14222 0.14409 0.15363 0.15392 Eigenvalues --- 0.15813 0.15937 0.15977 0.15991 0.15997 Eigenvalues --- 0.16010 0.16047 0.16151 0.16503 0.16811 Eigenvalues --- 0.18266 0.18659 0.19404 0.20873 0.21779 Eigenvalues --- 0.21956 0.22058 0.22795 0.23007 0.23362 Eigenvalues --- 0.23788 0.24286 0.24564 0.24782 0.24830 Eigenvalues --- 0.25096 0.25322 0.25603 0.26762 0.28068 Eigenvalues --- 0.28248 0.28986 0.29649 0.30333 0.31772 Eigenvalues --- 0.32468 0.33167 0.34181 0.34382 0.34591 Eigenvalues --- 0.34766 0.34837 0.34933 0.35102 0.35318 Eigenvalues --- 0.35448 0.35486 0.35513 0.35564 0.35617 Eigenvalues --- 0.35797 0.35859 0.36083 0.36286 0.36584 Eigenvalues --- 0.37806 0.39121 0.40541 0.42009 0.42924 Eigenvalues --- 0.42984 0.44447 0.44983 0.45826 0.46133 Eigenvalues --- 0.46412 0.46834 0.47182 0.47247 0.47905 Eigenvalues --- 0.48343 0.48837 0.49211 0.49490 0.51843 Eigenvalues --- 0.52426 0.53609 0.54049 0.56010 0.59755 Eigenvalues --- 0.62848 0.64754 1.27958 Eigenvalue 1 is 2.34D-07 Eigenvector: D76 D18 D19 D75 D13 1 -0.26946 0.23027 0.22531 -0.20582 -0.19874 D17 D74 D43 D42 D46 1 0.19717 -0.18867 0.15266 0.15007 0.14988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-1.53978144D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.29891 0.41568 0.19938 0.08819 -0.00216 Iteration 1 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00001 0.00001 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 A85 3.14189 0.00000 0.00000 -0.00001 -0.00001 3.14188 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84896 D7 -2.94999 0.00000 0.00000 0.00000 -0.00001 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00507 D9 3.08667 0.00000 0.00000 0.00001 0.00001 3.08668 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 -0.00001 -0.00001 -3.08133 D13 0.06781 0.00000 0.00000 -0.00002 -0.00002 0.06779 D14 -1.58259 0.00000 -0.00001 0.00000 0.00000 -1.58259 D15 2.55897 0.00000 0.00000 0.00000 0.00000 2.55897 D16 0.51527 0.00000 -0.00001 0.00000 0.00000 0.51527 D17 1.48600 0.00000 0.00000 0.00002 0.00002 1.48602 D18 -0.65562 0.00000 0.00000 0.00002 0.00002 -0.65560 D19 -2.69932 0.00000 0.00000 0.00002 0.00002 -2.69930 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13629 0.00000 0.00000 -0.00001 -0.00001 -3.13630 D30 0.95272 0.00000 0.00000 0.00000 0.00000 0.95272 D31 3.07485 0.00000 0.00000 0.00000 0.00000 3.07485 D32 -1.09203 0.00000 0.00000 0.00000 0.00000 -1.09202 D33 3.07681 0.00000 0.00000 0.00000 0.00000 3.07681 D34 -1.08425 0.00000 0.00000 0.00000 0.00000 -1.08425 D35 1.03206 0.00000 0.00000 0.00000 0.00000 1.03207 D36 -1.11123 0.00000 0.00000 0.00000 0.00000 -1.11122 D37 1.01090 0.00000 0.00000 0.00000 0.00000 1.01091 D38 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D39 -1.04234 0.00000 0.00000 0.00001 0.00001 -1.04232 D40 1.08945 0.00000 0.00000 0.00001 0.00001 1.08947 D41 -3.13060 0.00000 0.00000 0.00001 0.00001 -3.13059 D42 3.12829 0.00000 0.00000 0.00001 0.00001 3.12830 D43 -1.02310 0.00000 0.00000 0.00001 0.00001 -1.02309 D44 1.04002 0.00000 0.00000 0.00001 0.00001 1.04003 D45 1.02372 0.00000 0.00000 0.00001 0.00001 1.02374 D46 -3.12767 0.00000 0.00000 0.00001 0.00002 -3.12766 D47 -1.06455 0.00000 0.00000 0.00001 0.00001 -1.06453 D48 -0.02879 0.00000 0.00000 0.00001 0.00001 -0.02878 D49 -3.13850 0.00000 0.00000 0.00001 0.00001 -3.13848 D50 2.04345 0.00000 0.00000 0.00001 0.00001 2.04346 D51 -1.06626 0.00000 0.00000 0.00001 0.00001 -1.06625 D52 -2.13104 0.00000 0.00000 0.00001 0.00001 -2.13103 D53 1.04244 0.00000 0.00000 0.00001 0.00001 1.04245 D54 1.00706 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10353 0.00000 0.00000 0.00000 -0.00001 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 -0.00001 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96494 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10169 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36970 0.00000 -0.00001 -0.00001 -0.00002 2.36968 D64 -0.78749 0.00000 0.00000 -0.00001 -0.00001 -0.78750 D65 -1.76455 0.00000 -0.00001 -0.00001 -0.00002 -1.76457 D66 1.36145 0.00000 0.00000 -0.00001 -0.00001 1.36144 D67 0.30967 0.00000 -0.00001 -0.00001 -0.00002 0.30965 D68 -2.84752 0.00000 0.00000 -0.00001 -0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00001 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00001 0.00001 -0.02644 D73 2.83196 0.00000 0.00000 0.00000 0.00000 2.83196 D74 -0.30742 0.00000 0.00000 -0.00001 0.00000 -0.30742 D75 -0.32082 0.00000 0.00000 -0.00001 -0.00001 -0.32083 D76 2.82299 0.00000 0.00001 -0.00002 -0.00001 2.82297 D77 3.13260 0.00000 0.00000 -0.00001 -0.00001 3.13259 D78 -0.02753 0.00000 0.00000 -0.00001 -0.00001 -0.02754 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13623 0.00000 -0.00001 0.00001 0.00001 -3.13623 D82 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00115 D83 0.00753 0.00000 0.00000 0.00001 0.00000 0.00754 D84 -3.14058 0.00000 0.00000 0.00000 0.00001 -3.14058 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00001 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 -0.00001 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00001 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00001 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.472613D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927709 6.677273 2 9 0 -2.006952 10.812373 2.835648 3 9 0 2.412105 9.469348 -0.000051 4 8 0 1.072983 8.393424 4.471283 5 7 0 1.117229 11.169745 5.084408 6 7 0 2.151827 10.906602 5.914611 7 7 0 2.699519 12.551011 4.462293 8 7 0 -0.511398 7.358184 6.486233 9 7 0 3.789818 4.281842 11.978539 10 6 0 3.071503 11.759442 5.503024 11 6 0 1.463924 12.145427 4.227291 12 6 0 -0.104890 10.396147 5.145336 13 6 0 -0.064480 9.169024 4.193463 14 6 0 -1.365207 8.319463 4.372182 15 6 0 -1.373790 7.104263 3.433551 16 6 0 -1.499403 7.859323 5.800378 17 6 0 -2.209267 7.235662 8.040554 18 6 0 -0.890953 7.007096 7.765337 19 6 0 2.997856 4.744195 11.268399 20 6 0 0.109679 6.428956 8.681394 21 6 0 -0.108383 6.398447 10.064224 22 6 0 0.832840 5.843594 10.916355 23 6 0 2.017511 5.316132 10.389598 24 6 0 2.251265 5.348863 9.010507 25 6 0 1.300580 5.902548 8.167323 26 6 0 0.062494 9.652374 2.751386 27 6 0 1.188019 9.325414 1.997179 28 6 0 1.313319 9.799620 0.701608 29 6 0 0.353026 10.600219 0.105823 30 6 0 -0.775514 10.932563 0.846865 31 6 0 -0.899204 10.457751 2.141303 32 1 0 4.042617 11.816787 5.974042 33 1 0 0.794368 12.524845 3.468892 34 1 0 0.904591 7.946438 5.320433 35 1 0 -2.219797 8.957065 4.135865 36 1 0 -2.757784 7.022049 8.945773 37 1 0 -1.011545 6.825584 10.485850 38 1 0 0.658263 5.825448 11.985910 39 1 0 3.169966 4.940345 8.605393 40 1 0 1.475384 5.924200 7.098166 41 1 0 1.961308 8.705369 2.430194 42 1 0 0.485539 10.953739 -0.909412 43 1 0 -1.558822 11.555847 0.432535 44 1 0 -0.946237 11.045156 4.900749 45 1 0 -0.210254 10.061451 6.177644 46 1 0 -0.494635 6.482318 3.614678 47 1 0 -2.270413 6.502930 3.599953 48 1 0 -1.365062 7.426674 2.389978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904230 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649165 4.244127 4.789958 0.000000 5 N 5.471858 3.865895 5.515413 2.843561 0.000000 6 N 5.993641 5.175358 6.092346 3.092437 1.352359 7 N 7.660597 5.274438 5.430632 4.464440 2.190562 8 N 2.553182 5.243556 7.421305 2.764418 4.375561 9 N 9.348857 12.642897 13.126117 8.980267 10.105197 10 C 7.268982 5.813995 5.996930 4.048290 2.083787 11 C 6.607185 3.969973 5.092237 3.780198 1.344173 12 C 4.096419 3.020885 5.802519 2.419221 1.447668 13 C 4.035573 2.884000 4.879471 1.404479 2.488595 14 C 2.848915 2.997895 5.891243 2.441324 3.846280 15 C 3.717705 3.808997 5.631719 2.953900 5.045657 16 C 1.733255 4.215179 7.178931 2.944304 4.279985 17 C 1.718009 6.318611 9.539275 4.985306 5.939814 18 C 2.539609 6.326722 8.790571 4.077958 5.343016 19 C 8.191607 11.531790 12.233076 7.951276 9.114066 20 C 3.986076 7.607051 9.482228 4.744694 6.035607 21 C 4.704312 8.679840 10.820025 6.054465 7.004711 22 C 6.078626 9.902071 11.610689 6.935290 7.903187 23 C 6.760620 10.171880 11.195970 6.737085 7.951122 24 C 6.292516 9.279614 9.909310 5.591266 7.112170 25 C 4.975495 7.966989 8.981289 4.462844 6.105845 26 C 5.265218 2.373880 3.622786 2.358832 2.976218 27 C 6.429385 3.622419 2.346920 2.646324 3.596881 28 C 7.599749 4.074799 1.344893 4.030583 4.596154 29 C 7.843566 3.614754 2.351571 4.944242 5.068992 30 C 6.923845 2.342251 3.608210 4.795891 4.647096 31 C 5.599974 1.354613 4.065355 3.685074 3.637967 32 H 8.069576 6.888807 6.622600 4.774560 3.125381 33 H 6.765413 3.343793 4.897622 4.260405 2.133173 34 H 4.126966 4.781718 5.735801 0.974273 3.238924 35 H 2.848864 2.275530 6.230791 3.357469 4.114782 36 H 2.453894 7.229380 10.618135 6.047851 6.865074 37 H 4.432351 8.683946 11.343060 6.555791 7.251138 38 H 6.777328 10.756398 12.649792 7.952114 8.740875 39 H 7.114983 9.724770 9.753968 5.780308 7.444226 40 H 4.914958 7.361383 7.989382 3.627604 5.630208 41 H 6.571657 4.511202 2.587078 2.247772 3.718935 42 H 8.877737 4.500885 2.596539 5.987670 6.030885 43 H 7.363202 2.555098 4.506536 5.765311 5.380543 44 H 4.130782 2.333227 6.146501 3.360561 2.075366 45 H 3.541982 3.867939 6.737305 2.709369 2.045897 46 H 4.208325 4.652243 5.517042 2.616013 5.170124 47 H 3.467259 4.384618 6.609512 3.938462 5.954737 48 H 4.613221 3.474709 4.914443 3.348208 5.237586 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 4.473342 6.432089 0.000000 9 N 9.129167 11.227728 7.624288 0.000000 10 C 1.320055 1.359439 5.759770 9.917802 0.000000 11 C 2.203394 1.321521 5.649992 11.283954 2.088250 12 C 2.438261 3.602040 3.345515 9.962236 3.475052 13 C 3.300537 4.376048 2.955617 9.967326 4.273126 14 C 4.630541 5.868229 2.474320 10.036600 5.726837 15 C 5.748341 6.878751 3.182305 10.375247 6.761216 16 C 4.757146 6.436874 1.302955 8.885038 6.016023 17 C 6.083961 8.071745 2.305143 7.760272 7.402039 18 C 5.281084 7.384888 1.379649 6.862049 6.588164 19 C 8.206953 10.361393 6.482045 1.159860 9.080676 20 C 5.645775 7.873223 2.463318 5.387456 6.876665 21 C 6.530796 8.781799 3.726330 4.831210 7.723762 22 C 7.238178 9.493621 4.871030 3.508707 8.325445 23 C 7.162187 9.377716 5.079530 2.595296 8.155107 24 C 6.362619 8.529837 4.247545 3.509259 7.353282 25 C 5.553367 7.738626 2.868485 4.832015 6.673670 26 C 3.993043 4.275885 4.420604 11.308224 4.589704 27 C 4.333054 4.331961 5.187448 11.481922 4.665078 28 C 5.394804 4.861528 6.538508 12.796410 5.475921 29 C 6.088643 5.318877 7.208859 13.881457 6.153348 30 C 5.852525 5.269396 6.681947 13.747310 6.096153 31 C 4.873203 4.766501 5.351273 12.525973 5.363029 32 H 2.099299 2.151368 6.393788 9.638117 1.080838 33 H 3.231554 2.148750 6.124031 12.220226 3.147837 34 H 3.266683 5.016000 1.926177 8.129218 4.389515 35 H 5.106440 6.101038 3.316516 10.930724 6.141685 36 H 6.955715 8.969569 3.347921 7.718646 8.262929 37 H 6.896221 9.101415 4.065802 5.634877 8.114358 38 H 8.056646 10.295860 5.827850 3.491334 9.113936 39 H 6.623681 8.678067 4.887660 3.492271 7.492295 40 H 5.165531 7.236087 2.525485 5.645528 6.256367 41 H 4.125881 4.411728 4.937675 10.680915 4.472380 42 H 7.024673 6.025629 8.283566 14.883944 6.961013 43 H 6.651586 5.946660 7.440748 14.657057 6.869586 44 H 3.262685 3.968801 4.036905 10.875098 4.124945 45 H 2.522477 4.196083 2.737438 9.113443 3.756090 46 H 5.645152 6.910144 3.002208 9.651571 6.643134 47 H 6.656289 7.875477 3.486575 10.576405 7.732313 48 H 6.074656 6.861059 4.184822 11.331517 6.938807 11 12 13 14 15 11 C 0.000000 12 C 2.522690 0.000000 13 C 3.346063 1.553552 0.000000 14 C 4.760565 2.549271 1.563837 0.000000 15 C 5.839177 3.921328 2.560273 1.535517 0.000000 16 C 5.443032 2.968033 2.521209 1.506480 2.487521 17 C 7.220741 4.774867 4.810209 3.917144 4.683990 18 C 6.668258 4.355223 4.256204 3.668886 4.359695 19 C 10.329975 8.891765 8.888854 8.909358 9.277179 20 C 7.372317 5.318680 5.261162 4.931391 5.495141 21 C 8.340846 6.338539 6.491830 6.137528 6.787139 22 C 9.211674 7.410111 7.553869 7.333999 7.902585 23 C 9.215192 7.603515 7.587593 7.528086 7.942603 24 C 8.348194 6.779829 6.569644 6.589188 6.879309 25 C 7.384042 5.594657 5.322106 5.229818 5.568211 26 C 3.218325 2.512412 1.526216 2.538102 3.003520 27 C 3.605829 3.567769 2.533155 3.629262 3.682329 28 C 4.237445 4.702539 3.806446 4.778962 4.684978 29 C 4.539633 5.064388 4.351027 5.133809 5.126146 30 C 4.232423 4.383415 3.849072 4.427628 4.658837 31 C 3.575468 3.107884 2.562994 3.125100 3.625054 32 H 3.131901 4.461702 5.200900 6.636400 7.615737 33 H 1.080478 2.854905 3.538949 4.812997 5.838225 34 H 4.374851 2.655331 1.924546 2.488034 3.075810 35 H 4.872762 2.750058 2.166480 1.092111 2.154495 36 H 8.144685 5.732862 5.869228 4.953815 5.683906 37 H 8.578942 6.487838 6.781060 6.303467 7.067094 38 H 10.039293 8.262394 8.510234 8.263377 8.882987 39 H 8.601835 7.243097 6.914369 7.064440 7.216385 40 H 6.851695 5.129242 4.619239 4.608387 4.789546 41 H 3.912921 3.807874 2.725420 3.871168 3.833164 42 H 5.363122 6.108968 5.433881 6.185459 6.094005 43 H 4.887205 5.066490 4.698358 5.102205 5.371866 44 H 2.733682 1.090367 2.190347 2.807904 4.226832 45 H 3.309034 1.090314 2.180516 2.761908 4.198670 46 H 6.023458 4.220529 2.781800 2.169518 1.092033 47 H 6.795337 4.715383 3.510905 2.171526 1.092348 48 H 5.800475 4.242381 2.824864 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226559 1.365994 0.000000 19 C 7.734895 6.613662 5.702193 0.000000 20 C 3.596575 2.537512 1.474678 4.227597 0.000000 21 C 4.716935 3.034779 2.503548 3.719584 1.400250 22 C 5.972917 4.411633 3.775463 2.453549 2.420880 23 C 6.316443 5.202717 4.266764 1.435436 2.792161 24 C 5.538488 4.939349 3.764801 2.453792 2.421013 25 C 4.155875 3.756633 2.486853 3.720107 1.399864 26 C 3.866640 6.243132 5.748588 10.258951 6.749641 27 C 4.882210 7.240925 6.555026 10.498504 7.364171 28 C 6.137883 8.534789 7.909062 11.834359 8.745691 29 C 6.585739 8.991415 8.551384 12.879878 9.539344 30 C 5.874190 8.214127 7.955367 12.694195 9.079972 31 C 4.527791 6.848304 6.598245 11.451448 7.747375 32 H 6.812171 8.021424 7.119128 8.896252 7.199061 33 H 5.697746 7.609032 7.193420 11.235042 8.049773 34 H 2.452982 4.195280 3.175515 7.072087 3.772359 35 H 2.120049 4.267310 4.329119 9.790057 5.699091 36 H 3.489708 1.079779 2.208780 6.611399 2.940068 37 H 4.822891 2.753576 2.729228 4.584742 2.161139 38 H 6.859517 5.077132 4.648613 2.675374 3.403674 39 H 6.179931 5.875685 4.633381 2.675761 3.403982 40 H 3.778665 4.023019 2.686509 4.593601 2.150938 41 H 4.904126 7.143520 6.283572 9.740595 6.905656 42 H 7.650927 10.059223 9.629226 13.898534 10.611244 43 H 6.517788 8.773200 8.654893 13.585944 9.854572 44 H 3.356316 5.095671 4.951246 9.787999 6.059500 45 H 2.579458 3.930848 3.509017 8.030004 4.423363 46 H 2.771820 4.805816 4.202432 8.590577 5.102907 47 H 2.697430 4.501063 4.416731 9.468519 5.611716 48 H 3.440357 5.716483 5.412514 10.249736 6.538518 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789245 2.426714 1.399145 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005925 9.042508 8.998188 7.904905 6.702718 27 C 8.678998 9.581280 9.337832 8.132049 7.056866 28 C 10.062196 10.964582 10.698351 9.472422 8.421652 29 C 10.818389 11.820461 11.681102 10.510635 9.378366 30 C 10.293832 11.396448 11.419678 10.343314 9.121421 31 C 8.937338 10.064390 10.147800 9.122069 7.867772 32 H 7.957311 8.390957 8.115215 7.366349 6.878043 33 H 9.046884 10.005264 10.067661 9.182960 8.135497 34 H 5.091753 5.978415 5.818380 4.709307 3.526907 35 H 6.793382 8.061473 8.385724 7.534697 6.162450 36 H 2.942641 4.261987 5.272403 5.281507 4.281307 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408492 3.873000 39 H 3.873219 3.408601 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390748 2.142441 1.083569 41 H 8.239170 9.026523 8.651139 7.392613 6.419269 42 H 11.896391 12.887318 12.719953 11.529841 10.419498 43 H 11.021433 12.176222 12.282806 11.252779 9.998146 44 H 6.996812 8.149164 8.469533 7.717634 6.493466 45 H 5.341674 6.429132 6.724697 6.024340 4.851589 46 H 6.461646 7.448802 7.319182 6.159518 4.928033 47 H 6.817044 7.974625 8.117516 7.145036 5.828664 48 H 7.844141 8.946285 8.938127 7.824738 6.542654 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559818 5.492824 6.270295 7.037693 7.091134 33 H 3.049844 3.543622 3.918421 3.899898 3.446000 34 H 3.196771 3.609144 4.993484 5.876984 5.634936 35 H 2.758458 4.040157 4.998692 5.055750 4.099520 36 H 7.296781 8.316117 9.604948 10.031209 9.209442 37 H 8.304592 9.118376 10.487196 11.129012 10.480125 38 H 10.013828 10.597413 11.981595 12.807345 12.337612 39 H 8.131974 8.174683 9.462004 10.593018 10.567320 40 H 5.898308 6.137663 7.480716 8.486325 8.320397 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908192 3.404878 2.147696 1.083161 2.162224 43 H 3.410124 3.868860 3.377266 2.162204 1.083386 44 H 2.752661 3.992904 4.928462 4.987722 4.059039 45 H 3.461356 4.469140 5.690062 6.121648 5.430982 46 H 3.332404 3.678426 4.770656 5.476102 5.248272 47 H 4.010177 4.743001 5.666719 5.989921 5.425483 48 H 2.668758 3.205889 3.956664 4.270899 3.875567 31 32 33 34 35 31 C 0.000000 32 H 6.399880 0.000000 33 H 2.983883 4.162721 0.000000 34 H 4.434776 5.025337 4.939854 0.000000 35 H 2.823880 7.125640 4.717955 3.490898 0.000000 36 H 7.845965 8.835505 8.537843 5.235511 5.212383 37 H 9.101468 8.415051 9.218492 5.622226 6.806277 38 H 10.990915 9.137426 10.836976 6.999133 8.928240 39 H 9.422546 7.414242 9.463179 4.995947 8.072191 40 H 7.124763 6.525100 7.563328 2.752379 5.623865 41 H 3.367021 5.154768 4.126626 3.169560 4.522644 42 H 3.386795 7.796128 4.661899 6.930400 6.063033 43 H 2.135604 7.883687 3.961808 6.556507 4.572222 44 H 2.821666 5.161012 2.696183 3.633697 2.562641 45 H 4.113849 4.605385 3.796698 2.539876 3.070309 46 H 4.258940 7.389845 6.180203 2.647845 3.061403 47 H 4.432661 8.586485 6.758219 3.889013 2.512477 48 H 3.076733 7.833365 5.640792 3.742866 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336619 0.000000 38 H 4.726908 2.457379 0.000000 39 H 6.291865 4.957347 4.303482 0.000000 40 H 4.747487 4.298106 4.956559 2.472107 0.000000 41 H 8.219256 8.790054 10.064969 7.332759 5.455364 42 H 11.095134 12.212082 13.878709 11.571455 9.507753 43 H 9.719468 11.124031 13.085619 11.529177 9.238642 44 H 5.985759 7.000172 8.945349 8.242344 6.075943 45 H 4.836363 5.447343 7.241132 6.598908 4.561314 46 H 5.816677 6.899134 8.475741 6.380770 4.040688 47 H 5.393033 7.007456 8.908446 7.556046 5.157850 48 H 6.714301 8.125850 9.936784 8.085771 5.700228 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475720 5.984674 4.538833 0.000000 45 H 4.538505 7.176815 6.087540 1.771950 0.000000 46 H 3.518041 6.435972 6.082699 4.762080 4.411333 47 H 4.911877 6.909367 6.005903 4.906866 4.853022 48 H 3.563904 5.172126 4.573751 4.424115 4.756264 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729730 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763007840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338445515 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000023 0.000009 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3673 3572. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3673 3572. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000304 0.000001578 0.000001578 2 9 0.000000022 0.000001833 0.000001609 3 9 -0.000001745 -0.000000397 -0.000000549 4 8 -0.000000515 -0.000000032 -0.000001033 5 7 0.000002154 0.000000634 0.000000422 6 7 0.000001193 -0.000002383 0.000000355 7 7 0.000001216 -0.000001279 -0.000001426 8 7 0.000000041 0.000000228 0.000000313 9 7 -0.000000278 -0.000003453 -0.000001667 10 6 0.000001235 -0.000001670 -0.000000909 11 6 0.000002212 -0.000000672 -0.000000281 12 6 0.000002117 0.000000989 0.000000614 13 6 -0.000000184 -0.000000173 0.000000810 14 6 0.000000276 0.000001497 0.000000040 15 6 -0.000001927 0.000001208 0.000000362 16 6 0.000000154 0.000000805 0.000001243 17 6 0.000000794 0.000001472 0.000001138 18 6 -0.000000328 0.000000172 -0.000000023 19 6 0.000000179 -0.000001618 -0.000002344 20 6 -0.000000248 -0.000000292 -0.000000646 21 6 0.000000638 -0.000000171 -0.000000286 22 6 0.000000413 -0.000001362 -0.000000751 23 6 -0.000000065 -0.000002162 -0.000000549 24 6 -0.000000649 -0.000001467 -0.000001128 25 6 -0.000000972 -0.000001002 -0.000000653 26 6 -0.000000006 0.000000373 0.000000202 27 6 -0.000000819 -0.000000073 -0.000000387 28 6 -0.000001354 0.000000169 -0.000000650 29 6 -0.000000586 0.000000621 0.000000601 30 6 -0.000000175 0.000001312 0.000000521 31 6 -0.000000167 0.000000872 0.000000281 32 1 0.000002281 -0.000002500 -0.000000861 33 1 0.000002184 0.000000028 0.000000790 34 1 -0.000001082 -0.000000252 0.000000166 35 1 -0.000000200 0.000002112 0.000000855 36 1 0.000000228 0.000001423 0.000001083 37 1 0.000000702 0.000000057 0.000000266 38 1 0.000000875 -0.000001163 -0.000000596 39 1 -0.000001010 -0.000002178 -0.000001616 40 1 -0.000000931 -0.000000906 -0.000000875 41 1 -0.000001145 -0.000000557 -0.000000568 42 1 -0.000000931 0.000000766 0.000000378 43 1 -0.000000109 0.000001923 0.000001257 44 1 0.000001452 0.000000879 0.000000961 45 1 0.000001181 0.000000206 0.000000400 46 1 -0.000001957 0.000000919 0.000000158 47 1 -0.000002011 0.000001985 0.000000810 48 1 -0.000001849 0.000001701 0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003453 RMS 0.000001134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001360 RMS 0.000000324 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= -1.34D-10 DEPred=-2.47D-11 R= 5.43D+00 Trust test= 5.43D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00252 0.00336 0.00407 0.00646 Eigenvalues --- 0.00713 0.00983 0.01068 0.01313 0.01525 Eigenvalues --- 0.01823 0.01838 0.01901 0.02005 0.02104 Eigenvalues --- 0.02127 0.02147 0.02155 0.02179 0.02191 Eigenvalues --- 0.02198 0.02232 0.02236 0.02242 0.02252 Eigenvalues --- 0.02269 0.02277 0.02381 0.02460 0.02508 Eigenvalues --- 0.02534 0.03065 0.03658 0.04373 0.04556 Eigenvalues --- 0.04734 0.05104 0.05375 0.05493 0.05569 Eigenvalues --- 0.05708 0.05777 0.06272 0.06395 0.07441 Eigenvalues --- 0.07989 0.08407 0.08647 0.09271 0.11001 Eigenvalues --- 0.13067 0.14158 0.14932 0.15359 0.15460 Eigenvalues --- 0.15902 0.15958 0.15972 0.15982 0.16002 Eigenvalues --- 0.16008 0.16060 0.16199 0.16706 0.17250 Eigenvalues --- 0.18106 0.18889 0.19083 0.21041 0.21611 Eigenvalues --- 0.22005 0.22434 0.22923 0.22996 0.23521 Eigenvalues --- 0.23683 0.24022 0.24401 0.24782 0.24979 Eigenvalues --- 0.25103 0.25483 0.26001 0.26557 0.27684 Eigenvalues --- 0.28358 0.28903 0.29606 0.30250 0.31661 Eigenvalues --- 0.32418 0.32949 0.34107 0.34397 0.34549 Eigenvalues --- 0.34713 0.34858 0.34874 0.35356 0.35417 Eigenvalues --- 0.35467 0.35503 0.35540 0.35565 0.35648 Eigenvalues --- 0.35714 0.35799 0.36078 0.36452 0.37124 Eigenvalues --- 0.38721 0.39153 0.40634 0.42463 0.42946 Eigenvalues --- 0.43022 0.43811 0.45168 0.45795 0.46191 Eigenvalues --- 0.46403 0.46975 0.47138 0.47410 0.47690 Eigenvalues --- 0.47908 0.48439 0.49223 0.51284 0.51783 Eigenvalues --- 0.52418 0.53389 0.53761 0.56031 0.59771 Eigenvalues --- 0.63221 0.65827 1.27652 Eigenvalue 1 is 8.08D-07 Eigenvector: D18 D19 D15 D16 D62 1 -0.29239 -0.28744 -0.21907 -0.21412 -0.20415 D17 D61 D60 D59 D58 1 -0.20228 -0.19508 -0.19044 -0.18739 -0.17832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-5.46641888D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08092 0.16600 0.19883 0.32848 0.22577 Iteration 1 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73570 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 -0.00001 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 0.00000 0.00000 -0.00001 3.14150 A85 3.14188 0.00000 0.00001 0.00000 0.00001 3.14189 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84896 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00001 -2.94999 D8 0.00507 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 -0.00001 0.00000 -0.00001 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08133 0.00000 0.00001 0.00000 0.00001 -3.08132 D13 0.06779 0.00000 0.00001 0.00000 0.00001 0.06781 D14 -1.58259 0.00000 0.00000 0.00000 0.00000 -1.58259 D15 2.55897 0.00000 -0.00001 0.00000 0.00000 2.55897 D16 0.51527 0.00000 0.00000 0.00000 0.00000 0.51527 D17 1.48602 0.00000 -0.00002 0.00000 -0.00002 1.48601 D18 -0.65560 0.00000 -0.00002 0.00000 -0.00002 -0.65562 D19 -2.69930 0.00000 -0.00002 0.00000 -0.00002 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00000 0.00000 0.00000 0.95272 D31 3.07485 0.00000 0.00000 0.00000 0.00000 3.07485 D32 -1.09202 0.00000 0.00000 0.00000 0.00000 -1.09202 D33 3.07681 0.00000 0.00000 0.00000 0.00000 3.07681 D34 -1.08425 0.00000 0.00000 0.00000 0.00000 -1.08424 D35 1.03207 0.00000 0.00000 0.00000 0.00000 1.03207 D36 -1.11122 0.00000 0.00000 0.00000 0.00000 -1.11123 D37 1.01091 0.00000 0.00000 0.00000 0.00000 1.01091 D38 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D39 -1.04232 0.00000 -0.00001 0.00000 -0.00001 -1.04233 D40 1.08947 0.00000 -0.00001 0.00000 -0.00001 1.08946 D41 -3.13059 0.00000 -0.00001 0.00000 -0.00001 -3.13060 D42 3.12830 0.00000 -0.00001 0.00000 -0.00001 3.12829 D43 -1.02309 0.00000 -0.00001 0.00000 -0.00001 -1.02310 D44 1.04003 0.00000 -0.00001 0.00000 -0.00001 1.04003 D45 1.02374 0.00000 -0.00001 0.00000 -0.00001 1.02373 D46 -3.12766 0.00000 -0.00001 0.00000 -0.00001 -3.12767 D47 -1.06453 0.00000 -0.00001 0.00000 -0.00001 -1.06454 D48 -0.02878 0.00000 -0.00001 0.00000 -0.00001 -0.02879 D49 -3.13848 0.00000 -0.00001 0.00000 -0.00001 -3.13849 D50 2.04346 0.00000 -0.00001 0.00000 -0.00001 2.04345 D51 -1.06625 0.00000 -0.00001 0.00000 -0.00001 -1.06626 D52 -2.13103 0.00000 -0.00001 0.00000 -0.00001 -2.13104 D53 1.04245 0.00000 -0.00001 0.00000 -0.00001 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 -0.00001 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08502 0.00000 0.00000 0.00000 -0.00001 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 -0.00001 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36968 0.00000 0.00001 -0.00001 0.00000 2.36968 D64 -0.78750 0.00000 0.00001 0.00000 0.00000 -0.78750 D65 -1.76457 0.00000 0.00001 -0.00001 0.00001 -1.76456 D66 1.36144 0.00000 0.00001 0.00000 0.00000 1.36144 D67 0.30965 0.00000 0.00001 -0.00001 0.00001 0.30965 D68 -2.84753 0.00000 0.00001 0.00000 0.00000 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 -0.00001 0.00000 -0.00001 -0.02644 D73 2.83196 0.00000 0.00001 0.00000 0.00001 2.83196 D74 -0.30742 0.00000 0.00001 0.00000 0.00001 -0.30741 D75 -0.32083 0.00000 0.00001 0.00000 0.00002 -0.32082 D76 2.82297 0.00000 0.00002 0.00000 0.00002 2.82299 D77 3.13259 0.00000 0.00001 0.00000 0.00001 3.13260 D78 -0.02754 0.00000 0.00001 0.00000 0.00001 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 -0.00001 0.00000 -0.00001 -3.13624 D82 -0.00115 0.00000 -0.00001 0.00000 0.00000 -0.00116 D83 0.00754 0.00000 -0.00001 0.00000 -0.00001 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 -0.00001 0.00000 -0.00001 3.13797 D90 0.00040 0.00000 0.00000 0.00000 -0.00001 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 -0.00001 0.00000 0.00000 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.633722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927711 6.677280 2 9 0 -2.006959 10.812358 2.835640 3 9 0 2.412114 9.469350 -0.000041 4 8 0 1.072980 8.393428 4.471293 5 7 0 1.117232 11.169753 5.084407 6 7 0 2.151825 10.906612 5.914616 7 7 0 2.699532 12.550998 4.462276 8 7 0 -0.511401 7.358182 6.486236 9 7 0 3.789829 4.281859 11.978538 10 6 0 3.071507 11.759441 5.503020 11 6 0 1.463937 12.145420 4.227276 12 6 0 -0.104887 10.396159 5.145336 13 6 0 -0.064480 9.169030 4.193469 14 6 0 -1.365209 8.319474 4.372189 15 6 0 -1.373801 7.104278 3.433555 16 6 0 -1.499404 7.859327 5.800384 17 6 0 -2.209270 7.235657 8.040558 18 6 0 -0.890958 7.007088 7.765337 19 6 0 2.997867 4.744208 11.268393 20 6 0 0.109674 6.428944 8.681391 21 6 0 -0.108394 6.398419 10.064220 22 6 0 0.832833 5.843570 10.916350 23 6 0 2.017515 5.316132 10.389594 24 6 0 2.251274 5.348879 9.010504 25 6 0 1.300583 5.902556 8.167321 26 6 0 0.062495 9.652372 2.751389 27 6 0 1.188023 9.325414 1.997186 28 6 0 1.313323 9.799616 0.701613 29 6 0 0.353028 10.600209 0.105823 30 6 0 -0.775516 10.932548 0.846860 31 6 0 -0.899208 10.457739 2.141299 32 1 0 4.042620 11.816786 5.974042 33 1 0 0.794386 12.524834 3.468872 34 1 0 0.904581 7.946445 5.320444 35 1 0 -2.219795 8.957083 4.135876 36 1 0 -2.757788 7.022041 8.945776 37 1 0 -1.011565 6.825539 10.485846 38 1 0 0.658250 5.825412 11.985904 39 1 0 3.169982 4.940379 8.605391 40 1 0 1.475392 5.924220 7.098165 41 1 0 1.961315 8.705376 2.430206 42 1 0 0.485544 10.953727 -0.909412 43 1 0 -1.558826 11.555827 0.432526 44 1 0 -0.946233 11.045168 4.900746 45 1 0 -0.210255 10.061467 6.177645 46 1 0 -0.494646 6.482331 3.614676 47 1 0 -2.270425 6.502947 3.599960 48 1 0 -1.365077 7.426694 2.389983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904232 0.000000 3 F 8.727975 5.419683 0.000000 4 O 4.649164 4.244126 4.789960 0.000000 5 N 5.471869 3.865910 5.515406 2.843562 0.000000 6 N 5.993646 5.175371 6.092343 3.092439 1.352358 7 N 7.660608 5.274455 5.430602 4.464431 2.190561 8 N 2.553183 5.243556 7.421305 2.764415 4.375574 9 N 9.348855 12.642893 13.126100 8.980256 10.105192 10 C 7.268988 5.814009 5.996916 4.048285 2.083785 11 C 6.607197 3.969990 5.092210 3.780189 1.344173 12 C 4.096432 3.020893 5.802514 2.419221 1.447666 13 C 4.035577 2.884000 4.879471 1.404478 2.488596 14 C 2.848917 2.997882 5.891246 2.441323 3.846279 15 C 3.717702 3.808970 5.631723 2.953904 5.045657 16 C 1.733256 4.215177 7.178934 2.944301 4.279992 17 C 1.718009 6.318615 9.539277 4.985304 5.939828 18 C 2.539608 6.326726 8.790570 4.077956 5.343033 19 C 8.191605 11.531785 12.233057 7.951262 9.114061 20 C 3.986074 7.607054 9.482224 4.744690 6.035623 21 C 4.704308 8.679849 10.820024 6.054464 7.004736 22 C 6.078622 9.902078 11.610685 6.935287 7.903206 23 C 6.760618 10.171879 11.195957 6.737075 7.951126 24 C 6.292515 9.279606 9.909292 5.591251 7.112163 25 C 4.975494 7.966983 8.981276 4.462832 6.105845 26 C 5.265223 2.373880 3.622785 2.358832 2.976221 27 C 6.429390 3.622419 2.346920 2.646326 3.596878 28 C 7.599754 4.074800 1.344893 4.030585 4.596151 29 C 7.843570 3.614754 2.351570 4.944243 5.068993 30 C 6.923849 2.342252 3.608209 4.795892 4.647103 31 C 5.599978 1.354613 4.065354 3.685075 3.637977 32 H 8.069580 6.888821 6.622588 4.774557 3.125379 33 H 6.765428 3.343814 4.897590 4.260396 2.133173 34 H 4.126958 4.781713 5.735805 0.974274 3.238927 35 H 2.848867 2.275513 6.230796 3.357466 4.114775 36 H 2.453893 7.229385 10.618138 6.047849 6.865091 37 H 4.432344 8.683962 11.343066 6.555795 7.251174 38 H 6.777323 10.756408 12.649791 7.952112 8.740899 39 H 7.114983 9.724756 9.753943 5.780288 7.444207 40 H 4.914960 7.361371 7.989363 3.627586 5.630197 41 H 6.571661 4.511202 2.587079 2.247774 3.718926 42 H 8.877742 4.500886 2.596537 5.987671 6.030884 43 H 7.363205 2.555098 4.506536 5.765311 5.380552 44 H 4.130799 2.333239 6.146496 3.360562 2.075365 45 H 3.541993 3.867943 6.737302 2.709369 2.045897 46 H 4.208323 4.652217 5.517038 2.616015 5.170124 47 H 3.467252 4.384590 6.609518 3.938464 5.954736 48 H 4.613217 3.474672 4.914452 3.348216 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473352 6.432095 0.000000 9 N 9.129159 11.227716 7.624284 0.000000 10 C 1.320055 1.359439 5.759777 9.917790 0.000000 11 C 2.203395 1.321520 5.650000 11.283945 2.088249 12 C 2.438259 3.602037 3.345530 9.962235 3.475048 13 C 3.300537 4.376041 2.955620 9.967318 4.273122 14 C 4.630539 5.868222 2.474321 10.036597 5.726832 15 C 5.748343 6.878741 3.182305 10.375252 6.761213 16 C 4.757149 6.436877 1.302955 8.885035 6.016025 17 C 6.083970 8.071759 2.305144 7.760270 7.402050 18 C 5.281097 7.384903 1.379649 6.862047 6.588177 19 C 8.206944 10.361381 6.482040 1.159860 9.080664 20 C 5.645789 7.873236 2.463315 5.387456 6.876678 21 C 6.530819 8.781825 3.726329 4.831209 7.723787 22 C 7.238195 9.493642 4.871028 3.508705 8.325463 23 C 7.162188 9.377715 5.079526 2.595296 8.155106 24 C 6.362610 8.529820 4.247540 3.509260 7.353267 25 C 5.553366 7.738618 2.868480 4.832016 6.673663 26 C 3.993047 4.275879 4.420605 11.308214 4.589703 27 C 4.333054 4.331942 5.187448 11.481909 4.665069 28 C 5.394805 4.861508 6.538508 12.796396 5.475913 29 C 6.088647 5.318866 7.208859 13.881444 6.153347 30 C 5.852534 5.269400 6.681947 13.747301 6.096160 31 C 4.873214 4.766508 5.351273 12.525966 5.363038 32 H 2.099298 2.151369 6.393794 9.638102 1.080838 33 H 3.231555 2.148748 6.124039 12.220218 3.147835 34 H 3.266687 5.015995 1.926170 8.129210 4.389515 35 H 5.106432 6.101029 3.316517 10.930720 6.141676 36 H 6.955726 8.969587 3.347922 7.718648 8.262942 37 H 6.896255 9.101457 4.065802 5.634875 8.114397 38 H 8.056668 10.295889 5.827848 3.491331 9.113962 39 H 6.623658 8.678033 4.887655 3.492274 7.492264 40 H 5.165519 7.236064 2.525480 5.645530 6.256348 41 H 4.125875 4.411698 4.937675 10.680899 4.472363 42 H 7.024676 6.025616 8.283565 14.883930 6.961010 43 H 6.651596 5.946669 7.440748 14.657050 6.869596 44 H 3.262682 3.968801 4.036921 10.875099 4.124943 45 H 2.522474 4.196084 2.737456 9.113445 3.756089 46 H 5.645156 6.910132 3.002208 9.651580 6.643130 47 H 6.656290 7.875468 3.486572 10.576411 7.732309 48 H 6.074658 6.861045 4.184823 11.331523 6.938802 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346057 1.553553 0.000000 14 C 4.760559 2.549272 1.563835 0.000000 15 C 5.839166 3.921329 2.560272 1.535517 0.000000 16 C 5.443037 2.968043 2.521211 1.506481 2.487521 17 C 7.220757 4.774883 4.810213 3.917145 4.683989 18 C 6.668273 4.355240 4.256208 3.668886 4.359693 19 C 10.329966 8.891763 8.888845 8.909354 9.277182 20 C 7.372331 5.318695 5.261164 4.931390 5.495140 21 C 8.340872 6.338561 6.491835 6.137528 6.787136 22 C 9.211694 7.410127 7.553872 7.333998 7.902584 23 C 9.215193 7.603519 7.587588 7.528084 7.942605 24 C 8.348181 6.779826 6.569634 6.589184 6.879314 25 C 7.384036 5.594659 5.322100 5.229815 5.568214 26 C 3.218318 2.512413 1.526217 2.538100 3.003511 27 C 3.605809 3.567767 2.533156 3.629263 3.682329 28 C 4.237426 4.702537 3.806447 4.778963 4.684975 29 C 4.539622 5.064387 4.351027 5.133807 5.126136 30 C 4.232425 4.383418 3.849073 4.427622 4.658818 31 C 3.575475 3.107889 2.562995 3.125093 3.625033 32 H 3.131900 4.461698 5.200897 6.636395 7.615736 33 H 1.080477 2.854904 3.538942 4.812991 5.838211 34 H 4.374846 2.655331 1.924543 2.488028 3.075813 35 H 4.872754 2.750052 2.166477 1.092111 2.154495 36 H 8.144704 5.732879 5.869232 4.953817 5.683904 37 H 8.578982 6.487868 6.781071 6.303467 7.067087 38 H 10.039320 8.262414 8.510239 8.263376 8.882985 39 H 8.601807 7.243085 6.914354 7.064435 7.216392 40 H 6.851676 5.129236 4.619227 4.608384 4.789552 41 H 3.912895 3.807869 2.725420 3.871173 3.833174 42 H 5.363110 6.108966 5.433881 6.185458 6.093996 43 H 4.887212 5.066493 4.698358 5.102197 5.371844 44 H 2.733684 1.090367 2.190348 2.807904 4.226829 45 H 3.309036 1.090314 2.180516 2.761907 4.198671 46 H 6.023445 4.220530 2.781797 2.169516 1.092033 47 H 6.795328 4.715383 3.510903 2.171526 1.092348 48 H 5.800460 4.242378 2.824863 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734891 6.613661 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716933 3.034774 2.503546 3.719584 1.400250 22 C 5.972915 4.411629 3.775461 2.453549 2.420880 23 C 6.316440 5.202716 4.266763 1.435436 2.792161 24 C 5.538484 4.939350 3.764799 2.453791 2.421013 25 C 4.155872 3.756634 2.486852 3.720107 1.399863 26 C 3.866641 6.243135 5.748590 10.258940 6.749640 27 C 4.882212 7.240928 6.555027 10.498489 7.364169 28 C 6.137885 8.534791 7.909063 11.834343 8.745688 29 C 6.585740 8.991418 8.551385 12.879864 9.539342 30 C 5.874190 8.214131 7.955369 12.694185 9.079972 31 C 4.527790 6.848308 6.598247 11.451440 7.747376 32 H 6.812171 8.021432 7.119139 8.896237 7.199073 33 H 5.697752 7.609051 7.193436 11.235034 8.049786 34 H 2.452974 4.195272 3.175509 7.072076 3.772354 35 H 2.120051 4.267312 4.329120 9.790051 5.699089 36 H 3.489708 1.079779 2.208781 6.611402 2.940069 37 H 4.822889 2.753566 2.729225 4.584742 2.161139 38 H 6.859515 5.077127 4.648611 2.675375 3.403673 39 H 6.179927 5.875687 4.633380 2.675760 3.403981 40 H 3.778662 4.023022 2.686510 4.593600 2.150938 41 H 4.904129 7.143522 6.283572 9.740577 6.905652 42 H 7.650928 10.059226 9.629226 13.898519 10.611242 43 H 6.517787 8.773204 8.654895 13.585935 9.854573 44 H 3.356327 5.095690 4.951266 9.788000 6.059517 45 H 2.579467 3.930866 3.509039 8.030006 4.423383 46 H 2.771819 4.805816 4.202431 8.590583 5.102907 47 H 2.697426 4.501057 4.416724 9.468523 5.611710 48 H 3.440356 5.716481 5.412512 10.249740 6.538517 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005930 9.042510 8.998181 7.904892 6.702708 27 C 8.679000 9.581278 9.337822 8.132033 7.056854 28 C 10.062198 10.964580 10.698341 9.472406 8.421641 29 C 10.818392 11.820461 11.681093 10.510620 9.378355 30 C 10.293838 11.396451 11.419673 10.343302 9.121412 31 C 8.937345 10.064394 10.147796 9.122059 7.867764 32 H 7.957335 8.390975 8.115212 7.366332 6.878035 33 H 9.046910 10.005283 10.067662 9.182948 8.135491 34 H 5.091749 5.978410 5.818372 4.709296 3.526898 35 H 6.793381 8.061471 8.385720 7.534692 6.162446 36 H 2.942637 4.261985 5.272405 5.281511 4.281310 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390748 2.142440 1.083569 41 H 8.239169 9.026519 8.651127 7.392596 6.419256 42 H 11.896394 12.887317 12.719943 11.529825 10.419486 43 H 11.021440 12.176226 12.282802 11.252767 9.998137 44 H 6.996836 8.149183 8.469540 7.717634 6.493470 45 H 5.341699 6.429152 6.724706 6.024341 4.851595 46 H 6.461645 7.448802 7.319187 6.159525 4.928038 47 H 6.817034 7.974619 8.117517 7.145041 5.828666 48 H 7.844138 8.946285 8.938130 7.824743 6.542657 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559818 5.492817 6.270290 7.037694 7.091143 33 H 3.049834 3.543599 3.918396 3.899882 3.446000 34 H 3.196770 3.609147 4.993487 5.876984 5.634935 35 H 2.758457 4.040160 4.998695 5.055751 4.099517 36 H 7.296785 8.316120 9.604951 10.031213 9.209446 37 H 8.304602 9.118383 10.487204 11.129021 10.480138 38 H 10.013832 10.597413 11.981596 12.807348 12.337619 39 H 8.131955 8.174660 9.461980 10.592995 10.567301 40 H 5.898293 6.137646 7.480698 8.486308 8.320382 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752663 3.992902 4.928459 4.987720 4.059042 45 H 3.461356 4.469138 5.690060 6.121647 5.430983 46 H 3.332390 3.678420 4.770646 5.476085 5.248249 47 H 4.010170 4.743002 5.666718 5.989913 5.425466 48 H 2.668748 3.205893 3.956663 4.270887 3.875542 31 32 33 34 35 31 C 0.000000 32 H 6.399890 0.000000 33 H 2.983889 4.162719 0.000000 34 H 4.434773 5.025337 4.939849 0.000000 35 H 2.823873 7.125630 4.717948 3.490891 0.000000 36 H 7.845970 8.835515 8.537865 5.235504 5.212385 37 H 9.101481 8.415088 9.218532 5.622226 6.806277 38 H 10.990923 9.137451 10.837002 6.999130 8.928239 39 H 9.422529 7.414207 9.463152 4.995933 8.072185 40 H 7.124748 6.525079 7.563309 2.752365 5.623862 41 H 3.367021 5.154753 4.126598 3.169565 4.522648 42 H 3.386795 7.796127 4.661881 6.930400 6.063034 43 H 2.135603 7.883698 3.961815 6.556505 4.572216 44 H 2.821672 5.161009 2.696187 3.633696 2.562633 45 H 4.113852 4.605382 3.796700 2.539876 3.070299 46 H 4.258917 7.389844 6.180186 2.647851 3.061402 47 H 4.432641 8.586483 6.758208 3.889012 2.512479 48 H 3.076705 7.833363 5.640773 3.742872 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726904 2.457379 0.000000 39 H 6.291871 4.957346 4.303482 0.000000 40 H 4.747493 4.298106 4.956559 2.472106 0.000000 41 H 8.219258 8.790059 10.064966 7.332734 5.455346 42 H 11.095138 12.212091 13.878711 11.571432 9.507735 43 H 9.719473 11.124045 13.085627 11.529159 9.238627 44 H 5.985779 7.000206 8.945373 8.242334 6.075939 45 H 4.836381 5.447377 7.241155 6.598901 4.561313 46 H 5.816677 6.899129 8.475741 6.380780 4.040697 47 H 5.393026 7.007440 8.908437 7.556056 5.157859 48 H 6.714298 8.125844 9.936783 8.085778 5.700234 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475715 5.984671 4.538836 0.000000 45 H 4.538502 7.176813 6.087541 1.771950 0.000000 46 H 3.518045 6.435955 6.082674 4.762078 4.411338 47 H 4.911887 6.909359 6.005882 4.906863 4.853022 48 H 3.563920 5.172115 4.573721 4.424107 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319095 0.0729732 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765197160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4340634600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000002 -0.000005 0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3173 1838. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2953 902. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000181 0.000001952 0.000001175 2 9 0.000000474 0.000001834 0.000001217 3 9 -0.000001582 -0.000000535 -0.000000702 4 8 -0.000000517 -0.000000419 -0.000000147 5 7 0.000001600 -0.000000427 -0.000000016 6 7 0.000001869 -0.000001193 -0.000000328 7 7 0.000002024 -0.000001406 -0.000000341 8 7 -0.000000436 0.000000434 0.000000168 9 7 -0.000000115 -0.000003083 -0.000002012 10 6 0.000002040 -0.000001827 -0.000000589 11 6 0.000001788 -0.000000388 0.000000044 12 6 0.000000936 0.000000205 0.000000429 13 6 0.000000000 0.000000486 0.000000203 14 6 -0.000000628 0.000001149 0.000000772 15 6 -0.000001698 0.000001433 0.000000480 16 6 -0.000000341 0.000001184 0.000000598 17 6 0.000000106 0.000001277 0.000000778 18 6 0.000000019 0.000000427 0.000000318 19 6 -0.000000117 -0.000002555 -0.000001541 20 6 -0.000000025 -0.000000261 -0.000000154 21 6 0.000000465 -0.000000456 -0.000000106 22 6 0.000000536 -0.000001030 -0.000000615 23 6 -0.000000036 -0.000001751 -0.000001133 24 6 -0.000000664 -0.000001716 -0.000001163 25 6 -0.000000436 -0.000000972 -0.000000769 26 6 -0.000000432 0.000000597 0.000000181 27 6 -0.000000843 -0.000000061 -0.000000256 28 6 -0.000000999 -0.000000006 -0.000000112 29 6 -0.000000878 0.000000787 0.000000179 30 6 -0.000000303 0.000001354 0.000000813 31 6 -0.000000143 0.000001271 0.000000846 32 1 0.000002301 -0.000002408 -0.000001031 33 1 0.000001765 -0.000000022 0.000000390 34 1 -0.000000409 -0.000000271 -0.000000428 35 1 -0.000000276 0.000001760 0.000001084 36 1 0.000000457 0.000001446 0.000001009 37 1 0.000000959 0.000000142 0.000000314 38 1 0.000000896 -0.000001110 -0.000000498 39 1 -0.000001024 -0.000002261 -0.000001636 40 1 -0.000001024 -0.000000987 -0.000000814 41 1 -0.000001101 -0.000000593 -0.000000628 42 1 -0.000000996 0.000000798 0.000000278 43 1 -0.000000088 0.000001909 0.000001181 44 1 0.000001350 0.000000861 0.000000833 45 1 0.000001283 0.000000292 0.000000469 46 1 -0.000002019 0.000000770 0.000000028 47 1 -0.000002015 0.000001899 0.000000728 48 1 -0.000001905 0.000001471 0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003083 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000156 RMS 0.000000039 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= 7.19D-11 DEPred=-8.63D-11 R=-8.32D-01 Trust test=-8.32D-01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00218 0.00295 0.00389 0.00444 Eigenvalues --- 0.00625 0.00914 0.01102 0.01284 0.01430 Eigenvalues --- 0.01596 0.01818 0.01868 0.01933 0.02056 Eigenvalues --- 0.02117 0.02141 0.02158 0.02180 0.02187 Eigenvalues --- 0.02202 0.02230 0.02240 0.02244 0.02249 Eigenvalues --- 0.02269 0.02323 0.02348 0.02434 0.02532 Eigenvalues --- 0.02819 0.03206 0.03895 0.04211 0.04409 Eigenvalues --- 0.04762 0.04991 0.05397 0.05437 0.05685 Eigenvalues --- 0.05822 0.05941 0.06269 0.07075 0.07387 Eigenvalues --- 0.08279 0.08504 0.09048 0.09403 0.11036 Eigenvalues --- 0.12917 0.13904 0.14931 0.15156 0.15464 Eigenvalues --- 0.15833 0.15873 0.15925 0.15975 0.15998 Eigenvalues --- 0.16005 0.16016 0.16065 0.16525 0.17770 Eigenvalues --- 0.18034 0.19075 0.19365 0.20556 0.21623 Eigenvalues --- 0.21907 0.22118 0.22556 0.23004 0.23306 Eigenvalues --- 0.23641 0.23938 0.24556 0.24762 0.24919 Eigenvalues --- 0.25150 0.25502 0.25929 0.26217 0.27264 Eigenvalues --- 0.28018 0.29053 0.29383 0.30350 0.31667 Eigenvalues --- 0.32389 0.33276 0.34087 0.34331 0.34584 Eigenvalues --- 0.34653 0.34751 0.35000 0.35261 0.35474 Eigenvalues --- 0.35500 0.35549 0.35566 0.35658 0.35773 Eigenvalues --- 0.36014 0.36059 0.36323 0.36786 0.37585 Eigenvalues --- 0.38537 0.39273 0.41016 0.41644 0.42125 Eigenvalues --- 0.42573 0.43822 0.44863 0.45413 0.45889 Eigenvalues --- 0.46142 0.46391 0.47109 0.47477 0.48051 Eigenvalues --- 0.48372 0.48777 0.50338 0.50887 0.52112 Eigenvalues --- 0.52938 0.53404 0.54361 0.55680 0.60073 Eigenvalues --- 0.62327 0.66241 1.27303 Eigenvalue 1 is 1.54D-08 Eigenvector: D47 D46 D45 D76 D41 1 0.26352 0.24151 0.23677 -0.23580 0.22180 D40 D44 D39 D74 D75 1 0.19980 0.19639 0.19505 -0.17634 -0.17534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-1.04626125D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.18756 0.09915 0.27216 0.26508 -0.82395 Iteration 1 RMS(Cart)= 0.00006329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 -0.00001 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 -0.00001 -0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86061 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 -0.00001 -0.00001 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00001 0.00001 1.86030 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00001 0.00001 1.86965 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 -0.00001 -0.00001 1.92753 A27 1.94413 0.00000 0.00000 -0.00001 -0.00001 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00001 2.09925 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05169 0.00000 0.00000 0.00000 0.00001 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 -0.00001 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00001 0.00001 -3.11309 D5 1.26448 0.00000 0.00000 -0.00002 -0.00001 1.26447 D6 -0.84895 0.00000 0.00000 -0.00002 -0.00002 -0.84897 D7 -2.94999 0.00000 0.00000 -0.00002 -0.00001 -2.95000 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 -0.00001 -0.00001 3.08666 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00001 0.00001 -3.08131 D13 0.06781 0.00000 0.00000 0.00002 0.00002 0.06783 D14 -1.58259 0.00000 0.00000 0.00002 0.00002 -1.58257 D15 2.55897 0.00000 0.00000 0.00002 0.00002 2.55899 D16 0.51527 0.00000 0.00000 0.00001 0.00002 0.51529 D17 1.48601 0.00000 0.00000 0.00000 0.00000 1.48601 D18 -0.65562 0.00000 0.00000 0.00000 0.00000 -0.65561 D19 -2.69932 0.00000 0.00000 0.00000 0.00000 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00001 0.00001 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 -0.00001 -0.00001 -3.13535 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00001 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13630 0.00000 0.00000 -0.00001 -0.00001 -3.13630 D30 0.95272 0.00000 0.00000 0.00001 0.00002 0.95273 D31 3.07485 0.00000 0.00000 0.00002 0.00002 3.07487 D32 -1.09202 0.00000 0.00000 0.00001 0.00001 -1.09202 D33 3.07681 0.00000 0.00000 0.00001 0.00001 3.07682 D34 -1.08424 0.00000 0.00000 0.00002 0.00002 -1.08423 D35 1.03207 0.00000 0.00000 0.00000 0.00001 1.03207 D36 -1.11123 0.00000 0.00000 0.00001 0.00002 -1.11121 D37 1.01091 0.00000 0.00000 0.00002 0.00002 1.01093 D38 3.12722 0.00000 0.00000 0.00001 0.00001 3.12723 D39 -1.04233 0.00000 0.00000 0.00003 0.00003 -1.04230 D40 1.08946 0.00000 0.00000 0.00003 0.00003 1.08949 D41 -3.13060 0.00000 0.00000 0.00004 0.00004 -3.13056 D42 3.12829 0.00000 0.00000 0.00003 0.00003 3.12832 D43 -1.02310 0.00000 0.00000 0.00003 0.00003 -1.02307 D44 1.04003 0.00000 0.00000 0.00003 0.00003 1.04006 D45 1.02373 0.00000 0.00000 0.00004 0.00004 1.02376 D46 -3.12767 0.00000 0.00000 0.00004 0.00004 -3.12763 D47 -1.06454 0.00000 0.00000 0.00004 0.00004 -1.06450 D48 -0.02879 0.00000 0.00000 -0.00001 -0.00002 -0.02880 D49 -3.13849 0.00000 0.00000 -0.00001 -0.00001 -3.13851 D50 2.04345 0.00000 0.00000 -0.00001 -0.00001 2.04344 D51 -1.06626 0.00000 0.00000 -0.00001 -0.00001 -1.06626 D52 -2.13104 0.00000 0.00000 -0.00002 -0.00002 -2.13106 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04242 D54 1.00705 0.00000 0.00000 -0.00001 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08917 D57 -1.13154 0.00000 0.00000 -0.00001 -0.00001 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 -0.00001 -0.00001 3.05543 D60 3.08502 0.00000 0.00000 -0.00001 -0.00001 3.08501 D61 -1.10170 0.00000 0.00000 -0.00001 -0.00001 -1.10171 D62 0.98880 0.00000 0.00000 -0.00001 -0.00001 0.98879 D63 2.36968 0.00000 0.00000 0.00002 0.00002 2.36970 D64 -0.78750 0.00000 0.00000 0.00002 0.00002 -0.78749 D65 -1.76456 0.00000 0.00000 0.00002 0.00002 -1.76455 D66 1.36144 0.00000 0.00000 0.00001 0.00001 1.36145 D67 0.30965 0.00000 0.00000 0.00002 0.00002 0.30967 D68 -2.84753 0.00000 0.00000 0.00002 0.00002 -2.84751 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00001 0.00001 3.13764 D71 3.10445 0.00000 0.00000 -0.00001 -0.00001 3.10444 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83196 0.00000 -0.00001 -0.00001 -0.00002 2.83195 D74 -0.30741 0.00000 -0.00001 -0.00002 -0.00003 -0.30744 D75 -0.32082 0.00000 -0.00001 -0.00002 -0.00003 -0.32085 D76 2.82299 0.00000 -0.00001 -0.00003 -0.00004 2.82296 D77 3.13260 0.00000 0.00000 -0.00001 -0.00001 3.13259 D78 -0.02753 0.00000 0.00000 -0.00001 -0.00001 -0.02754 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 -0.00001 -0.00001 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00001 0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00001 0.00001 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D94 0.00318 0.00000 0.00000 -0.00001 -0.00001 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00001 0.00001 -3.13506 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00175 D104 3.13863 0.00000 0.00000 -0.00001 -0.00001 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00001 0.00001 3.10873 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00192 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13916 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00001 0.00001 -3.14041 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.734447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927662 6.677235 2 9 0 -2.006972 10.812333 2.835715 3 9 0 2.412064 9.469480 -0.000098 4 8 0 1.073013 8.393404 4.471246 5 7 0 1.117265 11.169721 5.084390 6 7 0 2.151888 10.906549 5.914549 7 7 0 2.699546 12.550969 4.462228 8 7 0 -0.511380 7.358183 6.486240 9 7 0 3.789751 4.281868 11.978643 10 6 0 3.071559 11.759383 5.502936 11 6 0 1.463939 12.145405 4.227266 12 6 0 -0.104847 10.396121 5.145344 13 6 0 -0.064450 9.169009 4.193453 14 6 0 -1.365176 8.319451 4.372169 15 6 0 -1.373751 7.104254 3.433536 16 6 0 -1.499382 7.859307 5.800366 17 6 0 -2.209275 7.235626 8.040528 18 6 0 -0.890953 7.007084 7.765335 19 6 0 2.997812 4.744221 11.268474 20 6 0 0.109670 6.428956 8.681410 21 6 0 -0.108414 6.398451 10.064237 22 6 0 0.832799 5.843608 10.916387 23 6 0 2.017483 5.316151 10.389653 24 6 0 2.251258 5.348879 9.010565 25 6 0 1.300581 5.902552 8.167362 26 6 0 0.062496 9.652386 2.751382 27 6 0 1.188016 9.325470 1.997150 28 6 0 1.313281 9.799704 0.701585 29 6 0 0.352953 10.600286 0.105834 30 6 0 -0.775580 10.932591 0.846904 31 6 0 -0.899232 10.457752 2.141335 32 1 0 4.042693 11.816704 5.973918 33 1 0 0.794358 12.524843 3.468901 34 1 0 0.904628 7.946416 5.320397 35 1 0 -2.219761 8.957056 4.135844 36 1 0 -2.757808 7.021992 8.945733 37 1 0 -1.011588 6.825582 10.485844 38 1 0 0.658205 5.825465 11.985940 39 1 0 3.169967 4.940363 8.605468 40 1 0 1.475399 5.924196 7.098208 41 1 0 1.961329 8.705438 2.430140 42 1 0 0.485440 10.953830 -0.909397 43 1 0 -1.558910 11.555866 0.432602 44 1 0 -0.946204 11.045128 4.900789 45 1 0 -0.210185 10.061406 6.177650 46 1 0 -0.494589 6.482316 3.614662 47 1 0 -2.270370 6.502917 3.599937 48 1 0 -1.365024 7.426673 2.389966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904147 0.000000 3 F 8.727981 5.419684 0.000000 4 O 4.649191 4.244111 4.789980 0.000000 5 N 5.471890 3.865892 5.515373 2.843561 0.000000 6 N 5.993691 5.175347 6.092282 3.092409 1.352357 7 N 7.660627 5.274439 5.430522 4.464419 2.190558 8 N 2.553183 5.243498 7.421366 2.764450 4.375556 9 N 9.348857 12.642867 13.126293 8.980334 10.105218 10 C 7.269028 5.813988 5.996830 4.048257 2.083782 11 C 6.607204 3.969978 5.092163 3.780193 1.344174 12 C 4.096443 3.020877 5.802506 2.419222 1.447663 13 C 4.035586 2.883983 4.879475 1.404476 2.488588 14 C 2.848916 2.997841 5.891250 2.441321 3.846272 15 C 3.717693 3.808964 5.631743 2.953879 5.045642 16 C 1.733256 4.215112 7.178959 2.944323 4.279989 17 C 1.718010 6.318531 9.539316 4.985343 5.939842 18 C 2.539610 6.326655 8.790635 4.077998 5.343028 19 C 8.191608 11.531750 12.233229 7.951333 9.114077 20 C 3.986076 7.606991 9.482319 4.744741 6.035615 21 C 4.704311 8.679769 10.820113 6.054515 7.004725 22 C 6.078625 9.902008 11.610799 6.935344 7.903201 23 C 6.760621 10.171834 11.196104 6.737139 7.951131 24 C 6.292517 9.279581 9.909453 5.591316 7.112172 25 C 4.975495 7.966951 8.981412 4.462892 6.105848 26 C 5.265212 2.373876 3.622784 2.358837 2.976201 27 C 6.429397 3.622416 2.346919 2.646342 3.596848 28 C 7.599747 4.074802 1.344891 4.030602 4.596124 29 C 7.843531 3.614756 2.351571 4.944253 5.068970 30 C 6.923790 2.342255 3.608211 4.795896 4.647083 31 C 5.599928 1.354614 4.065354 3.685074 3.637957 32 H 8.069629 6.888797 6.622482 4.774516 3.125376 33 H 6.765414 3.343810 4.897568 4.260414 2.133173 34 H 4.126997 4.781688 5.735831 0.974274 3.238921 35 H 2.848871 2.275448 6.230763 3.357463 4.114774 36 H 2.453893 7.229298 10.618176 6.047891 6.865115 37 H 4.432346 8.683861 11.343128 6.555838 7.251156 38 H 6.777328 10.756330 12.649900 7.952170 8.740892 39 H 7.114985 9.724751 9.754132 5.780355 7.444225 40 H 4.914959 7.361361 7.989513 3.627649 5.630209 41 H 6.571694 4.511198 2.587080 2.247795 3.718894 42 H 8.877699 4.500889 2.596536 5.987682 6.030862 43 H 7.363127 2.555104 4.506537 5.765312 5.380534 44 H 4.130778 2.333228 6.146489 3.360563 2.075364 45 H 3.542029 3.867927 6.737294 2.709362 2.045899 46 H 4.208319 4.652215 5.517089 2.615984 5.170101 47 H 3.467234 4.384573 6.609534 3.938443 5.954723 48 H 4.613204 3.474692 4.914455 3.348181 5.237565 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473336 6.432083 0.000000 9 N 9.129196 11.227781 7.624299 0.000000 10 C 1.320055 1.359440 5.759766 9.917853 0.000000 11 C 2.203398 1.321519 5.649986 11.283991 2.088250 12 C 2.438251 3.602032 3.345495 9.962226 3.475041 13 C 3.300511 4.376022 2.955623 9.967356 4.273095 14 C 4.630524 5.868204 2.474328 10.036622 5.726813 15 C 5.748305 6.878711 3.182321 10.375281 6.761171 16 C 4.757152 6.436871 1.302956 8.885049 6.016025 17 C 6.084013 8.071780 2.305142 7.760267 7.402092 18 C 5.281110 7.384908 1.379649 6.862052 6.588194 19 C 8.206972 10.361431 6.482052 1.159861 9.080714 20 C 5.645796 7.873245 2.463318 5.387460 6.876695 21 C 6.530836 8.781834 3.726329 4.831208 7.723813 22 C 7.238214 9.493661 4.871032 3.508702 8.325496 23 C 7.162204 9.377748 5.079534 2.595297 8.155140 24 C 6.362616 8.529855 4.247551 3.509268 7.353293 25 C 5.553366 7.738641 2.868490 4.832023 6.673679 26 C 3.993008 4.275841 4.420618 11.308282 4.589657 27 C 4.332998 4.331879 5.187494 11.482036 4.664998 28 C 5.394753 4.861443 6.538551 12.796541 5.475844 29 C 6.088607 5.318819 7.208876 13.881556 6.153295 30 C 5.852501 5.269365 6.681938 13.747362 6.096122 31 C 4.873181 4.766477 5.351257 12.526002 5.363002 32 H 2.099297 2.151371 6.393783 9.638177 1.080838 33 H 3.231556 2.148749 6.124023 12.220258 3.147836 34 H 3.266659 5.015984 1.926210 8.129273 4.389491 35 H 5.106431 6.101010 3.316523 10.930742 6.141665 36 H 6.955787 8.969622 3.347920 7.718636 8.263004 37 H 6.896275 9.101457 4.065797 5.634872 8.114422 38 H 8.056692 10.295908 5.827852 3.491321 9.114000 39 H 6.623663 8.678079 4.887668 3.492285 7.492291 40 H 5.165514 7.236093 2.525493 5.645539 6.256359 41 H 4.125810 4.411627 4.937745 10.681058 4.472278 42 H 7.024637 6.025568 8.283584 14.884055 6.960959 43 H 6.651569 5.946643 7.440725 14.657090 6.869567 44 H 3.262681 3.968802 4.036866 10.875062 4.124944 45 H 2.522475 4.196085 2.737401 9.113401 3.756090 46 H 5.645101 6.910095 3.002230 9.651618 6.643074 47 H 6.656258 7.875439 3.486584 10.576428 7.732273 48 H 6.074610 6.861006 4.184836 11.331559 6.938748 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346050 1.553555 0.000000 14 C 4.760548 2.549272 1.563834 0.000000 15 C 5.839152 3.921326 2.560265 1.535516 0.000000 16 C 5.443028 2.968031 2.521214 1.506483 2.487524 17 C 7.220762 4.774876 4.810222 3.917147 4.683988 18 C 6.668268 4.355214 4.256215 3.668892 4.359704 19 C 10.330000 8.891748 8.888876 8.909375 9.277207 20 C 7.372328 5.318663 5.261175 4.931399 5.495157 21 C 8.340863 6.338523 6.491843 6.137534 6.787152 22 C 9.211695 7.410093 7.553885 7.334008 7.902604 23 C 9.215212 7.603496 7.587611 7.528100 7.942628 24 C 8.348208 6.779809 6.569662 6.589203 6.879337 25 C 7.384054 5.594638 5.322124 5.229832 5.568235 26 C 3.218295 2.512410 1.526217 2.538093 3.003517 27 C 3.605771 3.567761 2.533160 3.629267 3.682344 28 C 4.237386 4.702531 3.806450 4.778961 4.684992 29 C 4.539592 5.064379 4.351024 5.133789 5.126144 30 C 4.232400 4.383408 3.849067 4.427597 4.658824 31 C 3.575453 3.107880 2.562988 3.125069 3.625038 32 H 3.131901 4.461690 5.200862 6.636371 7.615680 33 H 1.080477 2.854906 3.538947 4.812983 5.838213 34 H 4.374846 2.655323 1.924539 2.488031 3.075791 35 H 4.872738 2.750066 2.166474 1.092111 2.154495 36 H 8.144718 5.732879 5.869244 4.953817 5.683898 37 H 8.578959 6.487824 6.781069 6.303466 7.067098 38 H 10.039316 8.262378 8.510251 8.263386 8.883004 39 H 8.601850 7.243077 6.914390 7.064459 7.216418 40 H 6.851707 5.129227 4.619259 4.608405 4.789573 41 H 3.912855 3.807863 2.725426 3.871188 3.833190 42 H 5.363080 6.108958 5.433879 6.185440 6.094004 43 H 4.887192 5.066483 4.698350 5.102167 5.371847 44 H 2.733685 1.090366 2.190351 2.807898 4.226833 45 H 3.309039 1.090314 2.180516 2.761914 4.198666 46 H 6.023429 4.220516 2.781787 2.169517 1.092034 47 H 6.795313 4.715380 3.510896 2.171524 1.092347 48 H 5.800443 4.242379 2.824852 2.173978 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226560 1.365992 0.000000 19 C 7.734903 6.613659 5.702195 0.000000 20 C 3.596576 2.537509 1.474677 4.227600 0.000000 21 C 4.716935 3.034777 2.503547 3.719585 1.400251 22 C 5.972920 4.411631 3.775463 2.453549 2.420882 23 C 6.316449 5.202715 4.266766 1.435437 2.792163 24 C 5.538494 4.939346 3.764801 2.453795 2.421014 25 C 4.155881 3.756629 2.486853 3.720111 1.399862 26 C 3.866640 6.243136 5.748601 10.258998 6.749664 27 C 4.882233 7.240957 6.555074 10.498603 7.364235 28 C 6.137898 8.534811 7.909105 11.834471 8.745755 29 C 6.585728 8.991403 8.551395 12.879958 9.539375 30 C 5.874160 8.214089 7.955351 12.694232 9.079971 31 C 4.527760 6.848269 6.598224 11.451465 7.747365 32 H 6.812173 8.021487 7.119163 8.896297 7.199097 33 H 5.697736 7.609034 7.193419 11.235062 8.049775 34 H 2.453003 4.195322 3.175559 7.072135 3.772406 35 H 2.120055 4.267317 4.329125 9.790070 5.699097 36 H 3.489708 1.079779 2.208780 6.611394 2.940066 37 H 4.822886 2.753572 2.729224 4.584743 2.161137 38 H 6.859520 5.077132 4.648615 2.675371 3.403676 39 H 6.179940 5.875682 4.633382 2.675763 3.403982 40 H 3.778673 4.023014 2.686508 4.593605 2.150936 41 H 4.904170 7.143580 6.283647 9.740723 6.905749 42 H 7.650916 10.059209 9.629238 13.898625 10.611279 43 H 6.517744 8.773141 8.654858 13.585961 9.854552 44 H 3.356293 5.095647 4.951210 9.787957 6.059456 45 H 2.579460 3.930866 3.508999 8.029956 4.423326 46 H 2.771826 4.805821 4.202449 8.590616 5.102932 47 H 2.697426 4.501049 4.416731 9.468538 5.611722 48 H 3.440357 5.716477 5.412521 10.249770 6.538534 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407635 1.399691 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414398 2.789164 2.407570 1.386121 0.000000 26 C 8.005945 9.042536 8.998227 7.904949 6.702757 27 C 8.679059 9.581353 9.337920 8.132143 7.056951 28 C 10.062256 10.964659 10.698449 9.472529 8.421745 29 C 10.818413 11.820503 11.681167 10.510712 9.378429 30 C 10.293821 11.396452 11.419704 10.343353 9.121449 31 C 8.937320 10.064382 10.147809 9.122088 7.867784 32 H 7.957377 8.391024 8.115255 7.366357 6.878049 33 H 9.046884 10.005269 10.067674 9.182976 8.135510 34 H 5.091803 5.978466 5.818426 4.709347 3.526948 35 H 6.793385 8.061479 8.385735 7.534710 6.162462 36 H 2.942642 4.261986 5.272399 5.281501 4.281300 37 H 1.084397 2.133402 3.385691 3.873405 3.401980 38 H 2.146850 1.083862 2.157584 3.408491 3.873000 39 H 3.873217 3.408600 2.157024 1.083981 2.147638 40 H 3.395690 3.872715 3.390749 2.142441 1.083568 41 H 8.239263 9.026629 8.651257 7.392735 6.419382 42 H 11.896418 12.887365 12.720027 11.529927 10.419568 43 H 11.021400 12.176202 12.282812 11.252800 9.998157 44 H 6.996762 8.149115 8.469488 7.717595 6.493429 45 H 5.341643 6.429095 6.724650 6.024286 4.851539 46 H 6.461670 7.448832 7.319218 6.159556 4.928067 47 H 6.817047 7.974633 8.117532 7.145055 5.828679 48 H 7.844153 8.946305 8.938156 7.824771 6.542682 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825209 2.428902 1.384948 0.000000 30 C 2.443017 2.785967 2.380733 1.390395 0.000000 31 C 1.394881 2.378962 2.720501 2.394066 1.384310 32 H 5.559764 5.492732 6.270205 7.037632 7.091099 33 H 3.049831 3.543586 3.918380 3.899870 3.445989 34 H 3.196774 3.609165 4.993506 5.876993 5.634934 35 H 2.758427 4.040135 4.998658 5.055695 4.099454 36 H 7.296785 8.316150 9.604969 10.031193 9.209399 37 H 8.304600 9.118422 10.487237 11.129015 10.480094 38 H 10.013854 10.597484 11.981668 12.807382 12.337609 39 H 8.132028 8.174789 9.462128 10.593115 10.567377 40 H 5.898355 6.137756 7.480818 8.486401 8.320440 41 H 2.146037 1.081635 2.145994 3.402900 3.867495 42 H 3.908188 3.404876 2.147693 1.083162 2.162225 43 H 3.410122 3.868860 3.377268 2.162205 1.083385 44 H 2.752664 3.992899 4.928455 4.987714 4.059034 45 H 3.461353 4.469133 5.690055 6.121639 5.430974 46 H 3.332407 3.678455 4.770689 5.476119 5.248275 47 H 4.010170 4.743013 5.666729 5.989910 5.425459 48 H 2.668751 3.205893 3.956669 4.270893 3.875558 31 32 33 34 35 31 C 0.000000 32 H 6.399849 0.000000 33 H 2.983881 4.162721 0.000000 34 H 4.434767 5.025303 4.939858 0.000000 35 H 2.823819 7.125618 4.717926 3.490898 0.000000 36 H 7.845927 8.835596 8.537853 5.235556 5.212389 37 H 9.101434 8.415137 9.218487 5.622276 6.806273 38 H 10.990903 9.137511 10.836981 6.999187 8.928245 39 H 9.422579 7.414228 9.463201 4.995979 8.072208 40 H 7.124788 6.525080 7.563348 2.752411 5.623882 41 H 3.367020 5.154649 4.126585 3.169592 4.522638 42 H 3.386795 7.796064 4.661868 6.930411 6.062976 43 H 2.135602 7.883665 3.961805 6.556500 4.572148 44 H 2.821667 5.161010 2.696185 3.633685 2.562642 45 H 4.113844 4.605383 3.796702 2.539857 3.070335 46 H 4.258934 7.389771 6.180191 2.647816 3.061403 47 H 4.432636 8.586436 6.758204 3.888995 2.512480 48 H 3.076723 7.833293 5.640777 3.742844 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336622 0.000000 38 H 4.726911 2.457383 0.000000 39 H 6.291858 4.957345 4.303480 0.000000 40 H 4.747478 4.298102 4.956559 2.472109 0.000000 41 H 8.219318 8.790134 10.065072 7.332890 5.455482 42 H 11.095115 12.212085 13.878749 11.571565 9.507837 43 H 9.719401 11.123975 13.085592 11.529220 9.238671 44 H 5.985741 7.000120 8.945299 8.242310 6.075916 45 H 4.836393 5.447324 7.241100 6.598850 4.561264 46 H 5.816677 6.899149 8.475771 6.380811 4.040723 47 H 5.393010 7.007450 8.908453 7.556070 5.157868 48 H 6.714290 8.125851 9.936802 8.085812 5.700261 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475713 5.984664 4.538828 0.000000 45 H 4.538496 7.176806 6.087532 1.771950 0.000000 46 H 3.518081 6.435992 6.082696 4.762072 4.411313 47 H 4.911904 6.909357 6.005871 4.906864 4.853021 48 H 3.563913 5.172122 4.573741 4.424123 4.756261 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774640 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319138 0.0729728 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4774404964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4349841759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000023 0.000001 -0.000005 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3673 3583. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3673 3583. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000485 0.000001616 0.000001905 2 9 0.000000037 0.000003181 -0.000000026 3 9 -0.000000845 -0.000000850 -0.000001426 4 8 -0.000000226 -0.000001730 0.000000777 5 7 0.000000999 -0.000000224 0.000000125 6 7 0.000002730 0.000000155 -0.000000435 7 7 0.000003609 -0.000000928 -0.000000430 8 7 -0.000000178 0.000001226 -0.000002499 9 7 -0.000000670 -0.000002744 -0.000002893 10 6 0.000002296 -0.000001982 -0.000000840 11 6 0.000001442 -0.000001313 0.000001965 12 6 0.000000520 -0.000001335 -0.000000078 13 6 -0.000002407 0.000002478 0.000000202 14 6 -0.000000140 0.000000374 0.000002115 15 6 -0.000001567 0.000001255 0.000001164 16 6 0.000001099 0.000000540 0.000000812 17 6 -0.000001164 0.000001510 0.000000986 18 6 -0.000000097 0.000000356 -0.000000382 19 6 0.000000107 -0.000002296 -0.000001192 20 6 -0.000000365 -0.000000732 0.000000412 21 6 0.000001119 -0.000000388 0.000000134 22 6 0.000000548 -0.000001281 -0.000001517 23 6 -0.000000502 -0.000001727 -0.000000856 24 6 -0.000001081 -0.000001481 -0.000001306 25 6 0.000000451 -0.000001609 -0.000000473 26 6 0.000001074 -0.000000423 0.000001236 27 6 -0.000000438 -0.000000603 -0.000000147 28 6 -0.000002820 0.000000187 0.000001345 29 6 -0.000000205 0.000001549 -0.000000088 30 6 -0.000000072 0.000001455 0.000000003 31 6 -0.000000893 0.000000818 0.000000834 32 1 0.000002377 -0.000001890 -0.000001041 33 1 0.000001878 0.000000030 0.000000183 34 1 -0.000000092 0.000000387 -0.000000912 35 1 -0.000000206 0.000000914 0.000002005 36 1 0.000000555 0.000001708 0.000001273 37 1 0.000000577 0.000000369 0.000000662 38 1 0.000000564 -0.000001007 -0.000000615 39 1 -0.000000999 -0.000002227 -0.000001892 40 1 -0.000000667 -0.000000766 -0.000001166 41 1 -0.000001198 -0.000000645 -0.000000526 42 1 -0.000001282 0.000000758 0.000000503 43 1 -0.000000259 0.000001972 0.000000979 44 1 0.000001086 0.000000911 0.000000575 45 1 0.000001628 0.000000778 0.000000233 46 1 -0.000002707 0.000001000 -0.000000137 47 1 -0.000002240 0.000001406 0.000000476 48 1 -0.000001864 0.000001249 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003609 RMS 0.000001290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004074 RMS 0.000000767 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= 5.14D-11 DEPred=-1.73D-11 R=-2.96D+00 Trust test=-2.96D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00250 0.00269 0.00392 0.00675 Eigenvalues --- 0.00716 0.00872 0.01134 0.01336 0.01380 Eigenvalues --- 0.01532 0.01838 0.01905 0.01971 0.02048 Eigenvalues --- 0.02078 0.02147 0.02159 0.02174 0.02200 Eigenvalues --- 0.02210 0.02220 0.02242 0.02244 0.02253 Eigenvalues --- 0.02268 0.02298 0.02353 0.02430 0.02539 Eigenvalues --- 0.02710 0.02843 0.03743 0.03946 0.04413 Eigenvalues --- 0.04665 0.04919 0.05053 0.05323 0.05489 Eigenvalues --- 0.05599 0.05836 0.06581 0.06955 0.07127 Eigenvalues --- 0.07830 0.08257 0.08439 0.09051 0.10935 Eigenvalues --- 0.12479 0.14391 0.14794 0.15268 0.15402 Eigenvalues --- 0.15833 0.15911 0.15964 0.15984 0.15996 Eigenvalues --- 0.16008 0.16021 0.16114 0.16288 0.16940 Eigenvalues --- 0.17285 0.18845 0.19397 0.20830 0.21525 Eigenvalues --- 0.21914 0.22226 0.22641 0.22952 0.23114 Eigenvalues --- 0.23569 0.23666 0.24535 0.24614 0.24759 Eigenvalues --- 0.24924 0.25207 0.25590 0.25987 0.26927 Eigenvalues --- 0.28062 0.29170 0.29425 0.30367 0.31899 Eigenvalues --- 0.32921 0.33354 0.34005 0.34164 0.34533 Eigenvalues --- 0.34594 0.34726 0.34929 0.35296 0.35381 Eigenvalues --- 0.35490 0.35495 0.35546 0.35623 0.35770 Eigenvalues --- 0.35803 0.35936 0.36129 0.36329 0.37341 Eigenvalues --- 0.37853 0.38984 0.40131 0.41501 0.42147 Eigenvalues --- 0.42864 0.43806 0.45192 0.45437 0.45839 Eigenvalues --- 0.46271 0.46328 0.46935 0.47216 0.47928 Eigenvalues --- 0.48089 0.48315 0.49184 0.50528 0.51317 Eigenvalues --- 0.52043 0.53255 0.53421 0.55355 0.59911 Eigenvalues --- 0.62472 0.67302 1.27592 Eigenvalue 1 is 2.89D-08 Eigenvector: D15 D16 D18 D14 D19 1 0.34673 0.32310 0.31749 0.29796 0.29386 D17 D76 D75 D74 D30 1 0.26872 -0.22322 -0.19694 -0.17290 0.15717 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-2.52878716D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02230 0.63894 0.12316 0.14751 0.06809 Iteration 1 RMS(Cart)= 0.00006174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00001 0.00000 0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86061 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00001 0.00000 0.00001 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86030 0.00000 -0.00001 0.00000 -0.00001 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 -0.00001 0.00000 -0.00001 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00001 0.00000 0.00000 1.90809 A26 1.92753 0.00000 0.00001 0.00000 0.00001 1.92754 A27 1.94412 0.00000 0.00001 0.00000 0.00001 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 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 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 -0.00001 0.00000 -0.00001 2.09924 A67 2.13975 0.00000 0.00001 0.00000 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00001 2.08377 A82 2.05170 0.00000 0.00000 0.00000 -0.00001 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00001 0.00000 0.00001 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 -0.00001 0.00000 -0.00001 -3.11310 D5 1.26447 0.00000 0.00001 0.00000 0.00001 1.26448 D6 -0.84897 0.00000 0.00002 0.00000 0.00002 -0.84895 D7 -2.95000 0.00000 0.00001 0.00000 0.00001 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08666 0.00000 0.00001 0.00000 0.00001 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08131 0.00000 -0.00001 0.00000 -0.00001 -3.08132 D13 0.06783 0.00000 -0.00002 0.00000 -0.00002 0.06781 D14 -1.58257 0.00000 -0.00002 0.00001 -0.00002 -1.58259 D15 2.55899 0.00000 -0.00002 0.00001 -0.00002 2.55898 D16 0.51529 0.00000 -0.00002 0.00001 -0.00001 0.51527 D17 1.48601 0.00000 0.00000 0.00001 0.00000 1.48601 D18 -0.65561 0.00000 0.00000 0.00001 0.00000 -0.65561 D19 -2.69932 0.00000 0.00000 0.00001 0.00001 -2.69931 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 -0.00001 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13535 0.00000 0.00001 0.00000 0.00001 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00001 0.00000 0.00000 -3.13630 D30 0.95273 0.00000 -0.00002 0.00000 -0.00001 0.95272 D31 3.07487 0.00000 -0.00002 0.00000 -0.00001 3.07486 D32 -1.09202 0.00000 -0.00001 0.00000 0.00000 -1.09202 D33 3.07682 0.00000 -0.00001 0.00000 -0.00001 3.07681 D34 -1.08423 0.00000 -0.00002 0.00000 -0.00002 -1.08424 D35 1.03207 0.00000 -0.00001 0.00000 0.00000 1.03207 D36 -1.11121 0.00000 -0.00001 0.00000 -0.00001 -1.11122 D37 1.01093 0.00000 -0.00002 0.00000 -0.00002 1.01091 D38 3.12723 0.00000 -0.00001 0.00000 0.00000 3.12722 D39 -1.04230 0.00000 -0.00003 0.00000 -0.00003 -1.04233 D40 1.08949 0.00000 -0.00003 0.00000 -0.00003 1.08946 D41 -3.13056 0.00000 -0.00003 0.00000 -0.00003 -3.13060 D42 3.12832 0.00000 -0.00003 0.00000 -0.00003 3.12829 D43 -1.02307 0.00000 -0.00003 0.00000 -0.00003 -1.02310 D44 1.04006 0.00000 -0.00003 0.00000 -0.00003 1.04003 D45 1.02376 0.00000 -0.00004 0.00000 -0.00004 1.02373 D46 -3.12763 0.00000 -0.00004 0.00000 -0.00004 -3.12767 D47 -1.06450 0.00000 -0.00004 0.00000 -0.00004 -1.06454 D48 -0.02880 0.00000 0.00002 0.00000 0.00001 -0.02879 D49 -3.13851 0.00000 0.00001 0.00000 0.00001 -3.13849 D50 2.04344 0.00000 0.00001 0.00000 0.00001 2.04345 D51 -1.06626 0.00000 0.00001 0.00000 0.00001 -1.06625 D52 -2.13106 0.00000 0.00002 0.00000 0.00002 -2.13104 D53 1.04242 0.00000 0.00002 0.00000 0.00002 1.04244 D54 1.00705 0.00000 0.00001 0.00000 0.00001 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08917 0.00000 0.00001 0.00000 0.00001 -1.08916 D57 -1.13154 0.00000 0.00001 0.00000 0.00001 -1.13153 D58 0.96493 0.00000 0.00001 0.00000 0.00001 0.96493 D59 3.05543 0.00000 0.00001 0.00000 0.00001 3.05544 D60 3.08501 0.00000 0.00001 0.00000 0.00001 3.08502 D61 -1.10171 0.00000 0.00001 0.00000 0.00001 -1.10170 D62 0.98879 0.00000 0.00001 0.00000 0.00001 0.98880 D63 2.36970 0.00000 -0.00002 0.00000 -0.00002 2.36968 D64 -0.78749 0.00000 -0.00002 0.00000 -0.00002 -0.78750 D65 -1.76455 0.00000 -0.00002 0.00000 -0.00002 -1.76456 D66 1.36145 0.00000 -0.00001 0.00000 -0.00002 1.36144 D67 0.30967 0.00000 -0.00002 0.00000 -0.00002 0.30965 D68 -2.84751 0.00000 -0.00002 0.00000 -0.00002 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 -0.00001 0.00000 0.00000 3.13763 D71 3.10444 0.00000 0.00001 0.00000 0.00001 3.10445 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83195 0.00000 0.00002 0.00000 0.00002 2.83196 D74 -0.30744 0.00000 0.00002 0.00000 0.00003 -0.30741 D75 -0.32085 0.00000 0.00002 0.00000 0.00003 -0.32082 D76 2.82296 0.00000 0.00003 0.00000 0.00003 2.82299 D77 3.13259 0.00000 0.00001 0.00000 0.00001 3.13259 D78 -0.02754 0.00000 0.00001 0.00000 0.00001 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 -0.00001 0.00000 -0.00001 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00001 0.00000 0.00001 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 -0.00001 0.00000 -0.00001 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 -0.00001 0.00000 -0.00001 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D94 0.00317 0.00000 0.00001 0.00000 0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13506 0.00000 -0.00001 0.00000 -0.00001 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00175 0.00000 0.00001 0.00000 0.00001 0.00176 D104 3.13862 0.00000 0.00001 0.00000 0.00001 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 -0.00001 0.00000 -0.00001 3.10872 D107 -3.13279 0.00000 -0.00001 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14041 0.00000 -0.00001 0.00000 -0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 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 0.000242 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.343386D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927711 6.677281 2 9 0 -2.006957 10.812359 2.835642 3 9 0 2.412117 9.469352 -0.000039 4 8 0 1.072981 8.393428 4.471295 5 7 0 1.117231 11.169757 5.084402 6 7 0 2.151831 10.906615 5.914602 7 7 0 2.699522 12.551010 4.462265 8 7 0 -0.511399 7.358182 6.486238 9 7 0 3.789822 4.281847 11.978540 10 6 0 3.071507 11.759449 5.503003 11 6 0 1.463926 12.145428 4.227273 12 6 0 -0.104886 10.396159 5.145336 13 6 0 -0.064479 9.169029 4.193470 14 6 0 -1.365207 8.319473 4.372191 15 6 0 -1.373798 7.104276 3.433557 16 6 0 -1.499403 7.859327 5.800386 17 6 0 -2.209269 7.235657 8.040559 18 6 0 -0.890957 7.007088 7.765339 19 6 0 2.997862 4.744199 11.268396 20 6 0 0.109675 6.428944 8.681393 21 6 0 -0.108393 6.398420 10.064222 22 6 0 0.832832 5.843569 10.916352 23 6 0 2.017512 5.316127 10.389597 24 6 0 2.251271 5.348872 9.010507 25 6 0 1.300582 5.902551 8.167323 26 6 0 0.062496 9.652371 2.751389 27 6 0 1.188025 9.325415 1.997187 28 6 0 1.313326 9.799618 0.701615 29 6 0 0.353031 10.600210 0.105825 30 6 0 -0.775514 10.932549 0.846862 31 6 0 -0.899206 10.457739 2.141300 32 1 0 4.042623 11.816795 5.974018 33 1 0 0.794368 12.524843 3.468876 34 1 0 0.904581 7.946446 5.320446 35 1 0 -2.219794 8.957081 4.135877 36 1 0 -2.757788 7.022041 8.945776 37 1 0 -1.011563 6.825543 10.485848 38 1 0 0.658250 5.825413 11.985907 39 1 0 3.169977 4.940367 8.605393 40 1 0 1.475390 5.924213 7.098167 41 1 0 1.961316 8.705376 2.430207 42 1 0 0.485547 10.953729 -0.909410 43 1 0 -1.558823 11.555829 0.432528 44 1 0 -0.946234 11.045166 4.900747 45 1 0 -0.210250 10.061468 6.177646 46 1 0 -0.494643 6.482329 3.614680 47 1 0 -2.270422 6.502946 3.599960 48 1 0 -1.365071 7.426691 2.389985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904231 0.000000 3 F 8.727975 5.419683 0.000000 4 O 4.649162 4.244126 4.789961 0.000000 5 N 5.471870 3.865903 5.515401 2.843565 0.000000 6 N 5.993653 5.175364 6.092328 3.092437 1.352358 7 N 7.660609 5.274443 5.430596 4.464438 2.190561 8 N 2.553183 5.243556 7.421306 2.764415 4.375578 9 N 9.348855 12.642897 13.126106 8.980259 10.105206 10 C 7.268993 5.814000 5.996900 4.048288 2.083785 11 C 6.607196 3.969979 5.092212 3.780198 1.344173 12 C 4.096432 3.020891 5.802513 2.419222 1.447666 13 C 4.035577 2.883999 4.879471 1.404478 2.488596 14 C 2.848917 2.997884 5.891247 2.441322 3.846279 15 C 3.717702 3.808973 5.631724 2.953902 5.045657 16 C 1.733256 4.215177 7.178934 2.944300 4.279994 17 C 1.718008 6.318615 9.539278 4.985303 5.939832 18 C 2.539609 6.326726 8.790571 4.077955 5.343038 19 C 8.191605 11.531788 12.233062 7.951265 9.114074 20 C 3.986074 7.607054 9.482225 4.744690 6.035630 21 C 4.704308 8.679849 10.820025 6.054464 7.004742 22 C 6.078622 9.902078 11.610686 6.935287 7.903214 23 C 6.760618 10.171881 11.195961 6.737078 7.951137 24 C 6.292515 9.279609 9.909297 5.591255 7.112176 25 C 4.975494 7.966985 8.981280 4.462834 6.105856 26 C 5.265222 2.373880 3.622785 2.358833 2.976218 27 C 6.429389 3.622419 2.346920 2.646327 3.596875 28 C 7.599754 4.074800 1.344893 4.030586 4.596146 29 C 7.843570 3.614754 2.351570 4.944244 5.068986 30 C 6.923848 2.342252 3.608209 4.795892 4.647096 31 C 5.599977 1.354613 4.065354 3.685075 3.637971 32 H 8.069587 6.888811 6.622567 4.774558 3.125379 33 H 6.765423 3.343802 4.897602 4.260407 2.133173 34 H 4.126956 4.781712 5.735806 0.974274 3.238931 35 H 2.848867 2.275515 6.230796 3.357466 4.114775 36 H 2.453893 7.229385 10.618138 6.047848 6.865095 37 H 4.432345 8.683960 11.343066 6.555794 7.251178 38 H 6.777323 10.756408 12.649792 7.952112 8.740906 39 H 7.114983 9.724761 9.753949 5.780293 7.444222 40 H 4.914960 7.361375 7.989368 3.627590 5.630210 41 H 6.571661 4.511202 2.587079 2.247775 3.718925 42 H 8.877742 4.500886 2.596537 5.987671 6.030877 43 H 7.363204 2.555098 4.506536 5.765311 5.380544 44 H 4.130795 2.333236 6.146496 3.360562 2.075365 45 H 3.541995 3.867944 6.737300 2.709368 2.045897 46 H 4.208322 4.652220 5.517043 2.616014 5.170126 47 H 3.467253 4.384591 6.609519 3.938463 5.954737 48 H 4.613218 3.474676 4.914451 3.348212 5.237580 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473358 6.432102 0.000000 9 N 9.129179 11.227742 7.624285 0.000000 10 C 1.320055 1.359439 5.759785 9.917817 0.000000 11 C 2.203395 1.321520 5.650005 11.283964 2.088249 12 C 2.438259 3.602037 3.345530 9.962241 3.475048 13 C 3.300535 4.376042 2.955620 9.967322 4.273121 14 C 4.630539 5.868223 2.474321 10.036599 5.726832 15 C 5.748341 6.878741 3.182305 10.375250 6.761212 16 C 4.757154 6.436879 1.302955 8.885036 6.016029 17 C 6.083980 8.071765 2.305144 7.760270 7.402060 18 C 5.281107 7.384911 1.379649 6.862047 6.588188 19 C 8.206963 10.361405 6.482041 1.159860 9.080689 20 C 5.645802 7.873249 2.463316 5.387456 6.876693 21 C 6.530833 8.781837 3.726329 4.831209 7.723802 22 C 7.238210 9.493657 4.871029 3.508705 8.325482 23 C 7.162204 9.377736 5.079527 2.595296 8.155128 24 C 6.362627 8.529843 4.247541 3.509260 7.353290 25 C 5.553380 7.738636 2.868481 4.832016 6.673682 26 C 3.993039 4.275875 4.420605 11.308218 4.589695 27 C 4.333042 4.331939 5.187449 11.481913 4.665059 28 C 5.394791 4.861501 6.538508 12.796401 5.475899 29 C 6.088634 5.318855 7.208859 13.881449 6.153331 30 C 5.852522 5.269386 6.681947 13.747305 6.096145 31 C 4.873204 4.766498 5.351273 12.525970 5.363027 32 H 2.099299 2.151369 6.393803 9.638135 1.080838 33 H 3.231555 2.148748 6.124042 12.220235 3.147835 34 H 3.266688 5.016004 1.926168 8.129214 4.389520 35 H 5.106433 6.101027 3.316517 10.930722 6.141675 36 H 6.955738 8.969593 3.347922 7.718647 8.262954 37 H 6.896267 9.101465 4.065802 5.634875 8.114409 38 H 8.056683 10.295903 5.827848 3.491331 9.113981 39 H 6.623676 8.678059 4.887656 3.492274 7.492289 40 H 5.165533 7.236084 2.525481 5.645530 6.256367 41 H 4.125864 4.411701 4.937676 10.680904 4.472355 42 H 7.024661 6.025603 8.283566 14.883935 6.960992 43 H 6.651584 5.946653 7.440749 14.657054 6.869581 44 H 3.262684 3.968799 4.036919 10.875103 4.124943 45 H 2.522478 4.196085 2.737457 9.113450 3.756091 46 H 5.645155 6.910136 3.002207 9.651576 6.643131 47 H 6.656290 7.875468 3.486573 10.576410 7.732309 48 H 6.074652 6.861042 4.184822 11.331520 6.938797 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346060 1.553553 0.000000 14 C 4.760560 2.549272 1.563835 0.000000 15 C 5.839168 3.921329 2.560272 1.535517 0.000000 16 C 5.443038 2.968043 2.521211 1.506481 2.487521 17 C 7.220759 4.774884 4.810213 3.917145 4.683988 18 C 6.668278 4.355241 4.256208 3.668886 4.359693 19 C 10.329984 8.891769 8.888849 8.909355 9.277181 20 C 7.372339 5.318697 5.261165 4.931390 5.495139 21 C 8.340879 6.338562 6.491836 6.137528 6.787135 22 C 9.211703 7.410129 7.553873 7.333998 7.902583 23 C 9.215207 7.603524 7.587591 7.528085 7.942604 24 C 8.348198 6.779832 6.569638 6.589185 6.879312 25 C 7.384050 5.594663 5.322103 5.229816 5.568213 26 C 3.218318 2.512412 1.526217 2.538100 3.003511 27 C 3.605812 3.567766 2.533156 3.629264 3.682330 28 C 4.237425 4.702536 3.806447 4.778964 4.684977 29 C 4.539617 5.064385 4.351027 5.133807 5.126138 30 C 4.232416 4.383416 3.849072 4.427623 4.658820 31 C 3.575468 3.107888 2.562995 3.125093 3.625035 32 H 3.131900 4.461699 5.200895 6.636395 7.615734 33 H 1.080477 2.854904 3.538947 4.812991 5.838214 34 H 4.374854 2.655331 1.924543 2.488027 3.075811 35 H 4.872752 2.750053 2.166477 1.092111 2.154495 36 H 8.144706 5.732879 5.869232 4.953816 5.683903 37 H 8.578985 6.487868 6.781070 6.303467 7.067087 38 H 10.039328 8.262415 8.510240 8.263376 8.882984 39 H 8.601828 7.243092 6.914359 7.064436 7.216390 40 H 6.851692 5.129242 4.619231 4.608385 4.789550 41 H 3.912902 3.807868 2.725421 3.871173 3.833174 42 H 5.363104 6.108964 5.433881 6.185459 6.093998 43 H 4.887201 5.066491 4.698358 5.102198 5.371846 44 H 2.733681 1.090367 2.190347 2.807902 4.226828 45 H 3.309035 1.090314 2.180516 2.761909 4.198673 46 H 6.023450 4.220531 2.781797 2.169516 1.092033 47 H 6.795328 4.715383 3.510903 2.171526 1.092348 48 H 5.800460 4.242377 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613661 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716933 3.034775 2.503546 3.719584 1.400250 22 C 5.972915 4.411630 3.775461 2.453549 2.420880 23 C 6.316440 5.202716 4.266763 1.435435 2.792161 24 C 5.538485 4.939349 3.764800 2.453792 2.421013 25 C 4.155873 3.756634 2.486852 3.720107 1.399863 26 C 3.866641 6.243135 5.748590 10.258944 6.749641 27 C 4.882213 7.240928 6.555027 10.498493 7.364170 28 C 6.137885 8.534792 7.909063 11.834348 8.745689 29 C 6.585740 8.991418 8.551385 12.879868 9.539343 30 C 5.874190 8.214131 7.955369 12.694188 9.079973 31 C 4.527790 6.848308 6.598248 11.451443 7.747377 32 H 6.812177 8.021445 7.119152 8.896268 7.199091 33 H 5.697751 7.609048 7.193438 11.235049 8.049791 34 H 2.452972 4.195271 3.175508 7.072080 3.772354 35 H 2.120051 4.267312 4.329120 9.790053 5.699090 36 H 3.489708 1.079779 2.208781 6.611401 2.940069 37 H 4.822889 2.753567 2.729226 4.584742 2.161139 38 H 6.859515 5.077128 4.648611 2.675374 3.403673 39 H 6.179928 5.875686 4.633380 2.675760 3.403981 40 H 3.778663 4.023021 2.686510 4.593600 2.150938 41 H 4.904129 7.143522 6.283572 9.740582 6.905654 42 H 7.650928 10.059226 9.629227 13.898523 10.611243 43 H 6.517787 8.773204 8.654895 13.585938 9.854574 44 H 3.356324 5.095688 4.951264 9.788004 6.059517 45 H 2.579469 3.930868 3.509041 8.030010 4.423385 46 H 2.771818 4.805814 4.202429 8.590580 5.102904 47 H 2.697427 4.501058 4.416725 9.468522 5.611711 48 H 3.440356 5.716480 5.412512 10.249738 6.538516 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005930 9.042511 8.998184 7.904896 6.702711 27 C 8.679000 9.581279 9.337825 8.132037 7.056858 28 C 10.062198 10.964581 10.698344 9.472410 8.421644 29 C 10.818393 11.820463 11.681096 10.510624 9.378358 30 C 10.293838 11.396452 11.419675 10.343306 9.121414 31 C 8.937345 10.064395 10.147798 9.122062 7.867766 32 H 7.957355 8.390998 8.115239 7.366359 6.878057 33 H 9.046913 10.005289 10.067674 9.182963 8.135503 34 H 5.091749 5.978411 5.818374 4.709300 3.526901 35 H 6.793382 8.061472 8.385722 7.534694 6.162447 36 H 2.942637 4.261985 5.272404 5.281510 4.281309 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239170 9.026520 8.651130 7.392600 6.419260 42 H 11.896394 12.887319 12.719946 11.529829 10.419489 43 H 11.021440 12.176227 12.282804 11.252771 9.998140 44 H 6.996835 8.149183 8.469543 7.717637 6.493473 45 H 5.341700 6.429154 6.724709 6.024346 4.851599 46 H 6.461642 7.448800 7.319184 6.159522 4.928035 47 H 6.817036 7.974619 8.117517 7.145041 5.828666 48 H 7.844137 8.946283 8.938128 7.824740 6.542655 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559809 5.492803 6.270271 7.037675 7.091126 33 H 3.049840 3.543611 3.918406 3.899885 3.445996 34 H 3.196770 3.609148 4.993488 5.876985 5.634935 35 H 2.758457 4.040160 4.998696 5.055751 4.099517 36 H 7.296785 8.316121 9.604952 10.031213 9.209446 37 H 8.304602 9.118383 10.487204 11.129021 10.480137 38 H 10.013832 10.597414 11.981597 12.807349 12.337619 39 H 8.131960 8.174666 9.461986 10.593001 10.567306 40 H 5.898297 6.137650 7.480702 8.486312 8.320386 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162204 1.083386 44 H 2.752663 3.992902 4.928459 4.987720 4.059041 45 H 3.461356 4.469137 5.690059 6.121646 5.430982 46 H 3.332393 3.678423 4.770650 5.476090 5.248253 47 H 4.010170 4.743002 5.666719 5.989913 5.425466 48 H 2.668747 3.205892 3.956663 4.270888 3.875545 31 32 33 34 35 31 C 0.000000 32 H 6.399878 0.000000 33 H 2.983885 4.162719 0.000000 34 H 4.434773 5.025342 4.939857 0.000000 35 H 2.823874 7.125630 4.717944 3.490890 0.000000 36 H 7.845970 8.835531 8.537862 5.235503 5.212384 37 H 9.101480 8.415106 9.218531 5.622224 6.806277 38 H 10.990923 9.137475 10.837007 6.999130 8.928239 39 H 9.422533 7.414237 9.463171 4.995939 8.072187 40 H 7.124752 6.525100 7.563324 2.752370 5.623863 41 H 3.367021 5.154742 4.126612 3.169566 4.522648 42 H 3.386795 7.796105 4.661883 6.930401 6.063035 43 H 2.135603 7.883681 3.961806 6.556505 4.572217 44 H 2.821671 5.161010 2.696182 3.633694 2.562632 45 H 4.113852 4.605385 3.796698 2.539874 3.070303 46 H 4.258920 7.389844 6.180193 2.647849 3.061402 47 H 4.432641 8.586483 6.758208 3.889012 2.512478 48 H 3.076707 7.833356 5.640775 3.742869 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.726904 2.457379 0.000000 39 H 6.291870 4.957346 4.303482 0.000000 40 H 4.747492 4.298105 4.956559 2.472106 0.000000 41 H 8.219258 8.790059 10.064967 7.332740 5.455350 42 H 11.095138 12.212091 13.878712 11.571437 9.507740 43 H 9.719473 11.124044 13.085627 11.529164 9.238631 44 H 5.985777 7.000203 8.945372 8.242340 6.075943 45 H 4.836384 5.447377 7.241156 6.598906 4.561318 46 H 5.816674 6.899127 8.475738 6.380776 4.040694 47 H 5.393026 7.007442 8.908438 7.556054 5.157857 48 H 6.714298 8.125844 9.936782 8.085775 5.700231 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475716 5.984671 4.538835 0.000000 45 H 4.538501 7.176812 6.087541 1.771950 0.000000 46 H 3.518047 6.435960 6.082678 4.762077 4.411339 47 H 4.911887 6.909360 6.005883 4.906861 4.853025 48 H 3.563917 5.172117 4.573725 4.424106 4.756263 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729731 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4764209440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4339646845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000023 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 3245 386. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2210 1157. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000071 0.000001886 0.000001159 2 9 0.000000391 0.000001772 0.000001224 3 9 -0.000001550 -0.000000556 -0.000000711 4 8 -0.000000393 -0.000000264 -0.000000343 5 7 0.000001528 -0.000000577 0.000000027 6 7 0.000001679 -0.000001147 -0.000000372 7 7 0.000002147 -0.000001371 -0.000000359 8 7 -0.000000478 0.000000433 0.000000236 9 7 -0.000000133 -0.000003114 -0.000001905 10 6 0.000002108 -0.000001773 -0.000000678 11 6 0.000001793 -0.000000438 0.000000144 12 6 0.000001032 0.000000317 0.000000460 13 6 -0.000000081 0.000000465 0.000000220 14 6 -0.000000545 0.000001255 0.000000640 15 6 -0.000001768 0.000001368 0.000000474 16 6 -0.000000293 0.000001118 0.000000701 17 6 0.000000158 0.000001226 0.000000875 18 6 0.000000041 0.000000495 0.000000176 19 6 -0.000000050 -0.000002485 -0.000001691 20 6 -0.000000083 -0.000000300 -0.000000190 21 6 0.000000454 -0.000000357 -0.000000025 22 6 0.000000430 -0.000001055 -0.000000554 23 6 -0.000000022 -0.000001792 -0.000001124 24 6 -0.000000608 -0.000001730 -0.000001218 25 6 -0.000000476 -0.000001022 -0.000000810 26 6 -0.000000318 0.000000613 0.000000200 27 6 -0.000000905 -0.000000074 -0.000000231 28 6 -0.000001081 0.000000034 -0.000000121 29 6 -0.000000836 0.000000767 0.000000246 30 6 -0.000000331 0.000001333 0.000000869 31 6 -0.000000082 0.000001309 0.000000686 32 1 0.000002300 -0.000002434 -0.000001029 33 1 0.000001728 0.000000024 0.000000397 34 1 -0.000000358 -0.000000411 -0.000000284 35 1 -0.000000304 0.000001804 0.000001083 36 1 0.000000446 0.000001454 0.000001031 37 1 0.000000955 0.000000143 0.000000299 38 1 0.000000880 -0.000001113 -0.000000497 39 1 -0.000001016 -0.000002234 -0.000001640 40 1 -0.000000996 -0.000000952 -0.000000807 41 1 -0.000001096 -0.000000588 -0.000000617 42 1 -0.000000993 0.000000803 0.000000271 43 1 -0.000000080 0.000001893 0.000001177 44 1 0.000001393 0.000000844 0.000000909 45 1 0.000001269 0.000000266 0.000000415 46 1 -0.000002010 0.000000779 0.000000036 47 1 -0.000001998 0.000001905 0.000000736 48 1 -0.000001917 0.000001483 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003114 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000176 RMS 0.000000048 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 61 62 DE= -1.50D-10 DEPred=-3.34D-10 R= 4.47D-01 Trust test= 4.47D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00042 0.00147 0.00310 0.00445 Eigenvalues --- 0.00506 0.00789 0.00915 0.01038 0.01188 Eigenvalues --- 0.01687 0.01806 0.01936 0.01976 0.02032 Eigenvalues --- 0.02074 0.02140 0.02157 0.02172 0.02190 Eigenvalues --- 0.02208 0.02224 0.02232 0.02243 0.02247 Eigenvalues --- 0.02250 0.02296 0.02378 0.02522 0.02564 Eigenvalues --- 0.02776 0.03241 0.03519 0.03888 0.04363 Eigenvalues --- 0.04471 0.04958 0.05401 0.05494 0.05553 Eigenvalues --- 0.05675 0.05972 0.06478 0.07189 0.07369 Eigenvalues --- 0.07824 0.08775 0.09014 0.09206 0.11046 Eigenvalues --- 0.12162 0.14149 0.14590 0.14850 0.15489 Eigenvalues --- 0.15704 0.15766 0.15925 0.15990 0.15997 Eigenvalues --- 0.16007 0.16036 0.16082 0.16544 0.17028 Eigenvalues --- 0.17591 0.18792 0.19790 0.20290 0.20910 Eigenvalues --- 0.21778 0.22172 0.22529 0.23001 0.23141 Eigenvalues --- 0.23681 0.23824 0.24333 0.24516 0.24915 Eigenvalues --- 0.24985 0.25480 0.26312 0.26950 0.27601 Eigenvalues --- 0.27844 0.28753 0.29337 0.30442 0.31388 Eigenvalues --- 0.32150 0.33324 0.34338 0.34399 0.34596 Eigenvalues --- 0.34736 0.34838 0.35074 0.35379 0.35495 Eigenvalues --- 0.35536 0.35558 0.35597 0.35657 0.35757 Eigenvalues --- 0.35812 0.36132 0.36213 0.37256 0.38190 Eigenvalues --- 0.38928 0.39731 0.40916 0.41230 0.42437 Eigenvalues --- 0.42726 0.43906 0.45066 0.45670 0.45963 Eigenvalues --- 0.46246 0.46984 0.47140 0.47848 0.48112 Eigenvalues --- 0.48657 0.49423 0.51237 0.51614 0.52234 Eigenvalues --- 0.53196 0.53333 0.55448 0.57885 0.59385 Eigenvalues --- 0.63606 0.66422 1.27061 Eigenvalue 1 is 3.83D-07 Eigenvector: D30 D33 D36 D5 D31 1 0.28683 0.27337 0.25611 -0.23507 0.22197 D34 D19 D37 D32 D6 1 0.20850 0.19555 0.19124 0.19065 -0.18216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-1.45277288D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.79002 0.04713 -0.02876 0.05237 0.13924 Iteration 1 RMS(Cart)= 0.00003863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00001 0.00001 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00001 0.00001 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 -0.00001 -0.00001 2.49730 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00001 0.00001 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90063 0.00000 0.00000 0.00001 0.00001 1.90064 A17 1.86029 0.00000 0.00000 -0.00001 -0.00001 1.86028 A18 1.93134 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91789 A20 1.89709 0.00000 0.00000 -0.00001 -0.00001 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00001 0.00001 1.86965 A24 1.91500 0.00000 0.00000 -0.00001 -0.00001 1.91500 A25 1.90809 0.00000 0.00000 0.00001 0.00001 1.90810 A26 1.92754 0.00000 0.00000 -0.00001 -0.00001 1.92753 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00001 0.00001 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 0.00000 0.00001 0.00001 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00001 0.00001 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00001 0.00001 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00001 0.00001 2.11828 A80 2.08327 0.00000 0.00000 -0.00001 -0.00001 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00002 -0.00002 3.14149 A85 3.14189 0.00000 0.00000 0.00002 0.00002 3.14191 D1 0.00026 0.00000 0.00000 0.00001 0.00001 0.00026 D2 3.12761 0.00000 0.00000 0.00003 0.00003 3.12764 D3 0.00807 0.00000 0.00000 -0.00001 -0.00001 0.00806 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 -0.00004 -0.00004 1.26444 D6 -0.84895 0.00000 0.00000 -0.00003 -0.00003 -0.84899 D7 -2.94999 0.00000 0.00000 -0.00003 -0.00003 -2.95002 D8 0.00508 0.00000 0.00000 0.00001 0.00001 0.00509 D9 3.08667 0.00000 0.00000 0.00004 0.00004 3.08671 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 -0.00004 -0.00004 -3.08135 D13 0.06781 0.00000 0.00000 -0.00003 -0.00003 0.06778 D14 -1.58259 0.00000 0.00000 -0.00002 -0.00002 -1.58261 D15 2.55898 0.00000 0.00000 -0.00001 -0.00001 2.55896 D16 0.51527 0.00000 0.00000 0.00000 0.00000 0.51527 D17 1.48601 0.00000 0.00000 0.00002 0.00002 1.48603 D18 -0.65561 0.00000 0.00000 0.00002 0.00002 -0.65559 D19 -2.69931 0.00000 0.00000 0.00003 0.00003 -2.69928 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00263 D21 3.13199 0.00000 0.00000 -0.00001 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00001 0.00001 -0.00084 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00411 D25 3.13783 0.00000 0.00000 -0.00001 -0.00001 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 -0.00002 -0.00002 -3.13585 D28 0.01515 0.00000 0.00000 -0.00001 -0.00001 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00000 0.00005 0.00005 0.95278 D31 3.07486 0.00000 0.00000 0.00005 0.00005 3.07490 D32 -1.09202 0.00000 0.00000 0.00004 0.00004 -1.09198 D33 3.07681 0.00000 0.00000 0.00006 0.00006 3.07687 D34 -1.08424 0.00000 0.00000 0.00005 0.00005 -1.08419 D35 1.03207 0.00000 0.00000 0.00004 0.00004 1.03211 D36 -1.11122 0.00000 0.00000 0.00005 0.00005 -1.11117 D37 1.01091 0.00000 0.00000 0.00004 0.00004 1.01095 D38 3.12722 0.00000 0.00000 0.00003 0.00003 3.12725 D39 -1.04233 0.00000 0.00000 -0.00001 -0.00001 -1.04234 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 -0.00003 -0.00003 -3.13852 D50 2.04345 0.00000 0.00000 0.00001 0.00001 2.04346 D51 -1.06625 0.00000 0.00000 -0.00002 -0.00002 -1.06627 D52 -2.13104 0.00000 0.00000 0.00001 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 -0.00003 -0.00003 1.04241 D54 1.00705 0.00000 0.00000 -0.00001 -0.00001 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 -0.00001 -0.00001 -1.13155 D58 0.96493 0.00000 0.00000 -0.00001 -0.00001 0.96492 D59 3.05544 0.00000 0.00000 -0.00001 -0.00001 3.05543 D60 3.08502 0.00000 0.00000 -0.00001 -0.00001 3.08501 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36968 0.00000 0.00000 -0.00001 0.00000 2.36968 D64 -0.78750 0.00000 0.00000 0.00002 0.00002 -0.78748 D65 -1.76456 0.00000 0.00000 0.00000 0.00000 -1.76456 D66 1.36144 0.00000 0.00000 0.00002 0.00002 1.36146 D67 0.30965 0.00000 0.00000 -0.00001 0.00000 0.30965 D68 -2.84753 0.00000 0.00000 0.00002 0.00002 -2.84752 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13763 0.00000 0.00000 0.00001 0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 0.00002 0.00002 2.83198 D74 -0.30741 0.00000 0.00000 0.00001 0.00001 -0.30740 D75 -0.32082 0.00000 0.00000 0.00002 0.00002 -0.32080 D76 2.82299 0.00000 0.00000 0.00001 0.00001 2.82300 D77 3.13259 0.00000 0.00000 -0.00001 -0.00001 3.13258 D78 -0.02753 0.00000 0.00000 -0.00001 -0.00001 -0.02754 D79 -0.01120 0.00000 0.00000 -0.00001 -0.00001 -0.01121 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13623 D82 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00115 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00001 0.00001 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 -0.00001 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 -0.00001 0.00000 0.00039 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00001 0.00001 -3.13506 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 -0.00003 -0.00003 -3.10969 D102 0.02721 0.00000 0.00000 -0.00003 -0.00003 0.02718 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00002 0.00002 -0.02212 D106 3.10872 0.00000 0.00000 0.00002 0.00002 3.10875 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00001 0.00001 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00233 0.00000 0.00000 0.00001 0.00001 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13726 D113 -3.14042 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14023 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14036 0.00000 0.00000 -0.00001 -0.00001 -3.14037 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00002 0.00002 3.13178 D122 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-9.385554D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927723 6.677280 2 9 0 -2.006937 10.812349 2.835661 3 9 0 2.412082 9.469305 -0.000088 4 8 0 1.073000 8.393398 4.471301 5 7 0 1.117253 11.169762 5.084402 6 7 0 2.151878 10.906649 5.914583 7 7 0 2.699472 12.551100 4.462274 8 7 0 -0.511401 7.358177 6.486236 9 7 0 3.789775 4.281790 11.978556 10 6 0 3.071504 11.759541 5.502995 11 6 0 1.463894 12.145469 4.227288 12 6 0 -0.104843 10.396134 5.145359 13 6 0 -0.064445 9.169020 4.193478 14 6 0 -1.365188 8.319481 4.372190 15 6 0 -1.373797 7.104293 3.433543 16 6 0 -1.499398 7.859324 5.800380 17 6 0 -2.209266 7.235681 8.040565 18 6 0 -0.890958 7.007095 7.765340 19 6 0 2.997840 4.744164 11.268400 20 6 0 0.109672 6.428947 8.681395 21 6 0 -0.108400 6.398417 10.064223 22 6 0 0.832816 5.843548 10.916352 23 6 0 2.017495 5.316103 10.389600 24 6 0 2.251258 5.348859 9.010510 25 6 0 1.300578 5.902548 8.167324 26 6 0 0.062525 9.652371 2.751393 27 6 0 1.188039 9.325404 1.997170 28 6 0 1.313312 9.799587 0.701589 29 6 0 0.353007 10.600174 0.105806 30 6 0 -0.775521 10.932527 0.846860 31 6 0 -0.899191 10.457731 2.141307 32 1 0 4.042622 11.816926 5.974002 33 1 0 0.794311 12.524872 3.468907 34 1 0 0.904609 7.946436 5.320464 35 1 0 -2.219766 8.957102 4.135880 36 1 0 -2.757778 7.022075 8.945789 37 1 0 -1.011566 6.825546 10.485848 38 1 0 0.658230 5.825383 11.985906 39 1 0 3.169965 4.940350 8.605400 40 1 0 1.475386 5.924214 7.098169 41 1 0 1.961336 8.705371 2.430186 42 1 0 0.485505 10.953672 -0.909438 43 1 0 -1.558843 11.555798 0.432536 44 1 0 -0.946217 11.045117 4.900799 45 1 0 -0.210171 10.061442 6.177673 46 1 0 -0.494647 6.482336 3.614655 47 1 0 -2.270427 6.502969 3.599937 48 1 0 -1.365065 7.426722 2.389975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904205 0.000000 3 F 8.727976 5.419683 0.000000 4 O 4.649168 4.244132 4.789993 0.000000 5 N 5.471878 3.865894 5.515449 2.843598 0.000000 6 N 5.993703 5.175364 6.092372 3.092486 1.352361 7 N 7.660613 5.274411 5.430721 4.464524 2.190560 8 N 2.553181 5.243532 7.421321 2.764411 4.375595 9 N 9.348854 12.642888 13.126167 8.980260 10.105241 10 C 7.269031 5.813984 5.996994 4.048373 2.083785 11 C 6.607184 3.969950 5.092310 3.780262 1.344176 12 C 4.096428 3.020911 5.802546 2.419218 1.447665 13 C 4.035586 2.884003 4.879483 1.404477 2.488599 14 C 2.848924 2.997859 5.891238 2.441322 3.846279 15 C 3.717710 3.808938 5.631694 2.953904 5.045662 16 C 1.733259 4.215153 7.178937 2.944303 4.280010 17 C 1.718009 6.318585 9.539289 4.985301 5.939833 18 C 2.539607 6.326697 8.790586 4.077948 5.343045 19 C 8.191607 11.531771 12.233106 7.951256 9.114096 20 C 3.986073 7.607026 9.482247 4.744677 6.035636 21 C 4.704308 8.679824 10.820052 6.054455 7.004754 22 C 6.078622 9.902058 11.610722 6.935280 7.903234 23 C 6.760619 10.171862 11.195999 6.737068 7.951157 24 C 6.292513 9.279586 9.909329 5.591237 7.112187 25 C 4.975494 7.966959 8.981303 4.462814 6.105863 26 C 5.265229 2.373883 3.622786 2.358847 2.976216 27 C 6.429402 3.622422 2.346919 2.646354 3.596898 28 C 7.599753 4.074801 1.344891 4.030614 4.596180 29 C 7.843556 3.614757 2.351567 4.944269 5.069016 30 C 6.923830 2.342255 3.608206 4.795913 4.647110 31 C 5.599965 1.354615 4.065352 3.685089 3.637972 32 H 8.069641 6.888796 6.622667 4.774652 3.125379 33 H 6.765384 3.343759 4.897714 4.260462 2.133175 34 H 4.126972 4.781716 5.735841 0.974273 3.238947 35 H 2.848872 2.275480 6.230779 3.357467 4.114761 36 H 2.453898 7.229357 10.618149 6.047845 6.865091 37 H 4.432345 8.683935 11.343090 6.555788 7.251187 38 H 6.777324 10.756390 12.649830 7.952108 8.740929 39 H 7.114983 9.724740 9.753986 5.780275 7.444235 40 H 4.914956 7.361346 7.989388 3.627564 5.630213 41 H 6.571683 4.511204 2.587083 2.247803 3.718947 42 H 8.877723 4.500889 2.596529 5.987696 6.030913 43 H 7.363171 2.555096 4.506536 5.765327 5.380555 44 H 4.130732 2.333260 6.146547 3.360553 2.075368 45 H 3.542028 3.867981 6.737326 2.709354 2.045891 46 H 4.208337 4.652190 5.517012 2.616013 5.170140 47 H 3.467266 4.384553 6.609480 3.938465 5.954744 48 H 4.613224 3.474638 4.914406 3.348215 5.237575 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473421 6.432151 0.000000 9 N 9.129251 11.227856 7.624294 0.000000 10 C 1.320054 1.359438 5.759859 9.917942 0.000000 11 C 2.203398 1.321517 5.650027 11.284030 2.088247 12 C 2.438262 3.602036 3.345508 9.962220 3.475048 13 C 3.300553 4.376067 2.955615 9.967320 4.273150 14 C 4.630570 5.868235 2.474317 10.036603 5.726864 15 C 5.748379 6.878773 3.182313 10.375271 6.761262 16 C 4.757210 6.436909 1.302952 8.885041 6.016085 17 C 6.084027 8.071775 2.305145 7.760267 7.402101 18 C 5.281162 7.384945 1.379648 6.862051 6.588251 19 C 8.207023 10.361497 6.482046 1.159859 9.080795 20 C 5.645854 7.873296 2.463315 5.387459 6.876766 21 C 6.530890 8.781884 3.726331 4.831206 7.723875 22 C 7.238274 9.493723 4.871032 3.508700 8.325571 23 C 7.162265 9.377818 5.079531 2.595296 8.155228 24 C 6.362678 8.529925 4.247541 3.509269 7.353388 25 C 5.553429 7.738704 2.868480 4.832023 6.673769 26 C 3.993042 4.275890 4.420607 11.308231 4.589710 27 C 4.333065 4.332008 5.187464 11.481948 4.665113 28 C 5.394821 4.861586 6.538517 12.796443 5.475962 29 C 6.088658 5.318913 7.208857 13.881482 6.153374 30 C 5.852534 5.269400 6.681938 13.747323 6.096158 31 C 4.873209 4.766493 5.351263 12.525978 5.363028 32 H 2.099296 2.151367 6.393899 9.638303 1.080837 33 H 3.231558 2.148745 6.124042 12.220283 3.147833 34 H 3.266729 5.016070 1.926177 8.129207 4.389593 35 H 5.106446 6.101005 3.316511 10.930723 6.141678 36 H 6.955777 8.969593 3.347921 7.718633 8.262986 37 H 6.896321 9.101495 4.065804 5.634869 8.114469 38 H 8.056749 10.295969 5.827853 3.491319 9.114070 39 H 6.623724 8.678155 4.887658 3.492284 7.492395 40 H 5.165576 7.236156 2.525477 5.645541 6.256454 41 H 4.125889 4.411787 4.937701 10.680947 4.472425 42 H 7.024690 6.025672 8.283562 14.883971 6.961042 43 H 6.651593 5.946652 7.440728 14.657063 6.869584 44 H 3.262686 3.968795 4.036855 10.875056 4.124939 45 H 2.522472 4.196071 2.737442 9.113407 3.756078 46 H 5.645203 6.910193 3.002225 9.651607 6.643204 47 H 6.656333 7.875495 3.486585 10.576433 7.732361 48 H 6.074673 6.861060 4.184829 11.331542 6.938830 11 12 13 14 15 11 C 0.000000 12 C 2.522690 0.000000 13 C 3.346075 1.553551 0.000000 14 C 4.760556 2.549265 1.563837 0.000000 15 C 5.839176 3.921323 2.560273 1.535518 0.000000 16 C 5.443047 2.968037 2.521216 1.506480 2.487522 17 C 7.220749 4.774859 4.810212 3.917150 4.684008 18 C 6.668285 4.355211 4.256200 3.668884 4.359707 19 C 10.330032 8.891739 8.888839 8.909355 9.277198 20 C 7.372354 5.318659 5.261151 4.931387 5.495154 21 C 8.340895 6.338531 6.491827 6.137527 6.787150 22 C 9.211735 7.410102 7.553865 7.333998 7.902598 23 C 9.215249 7.603493 7.587580 7.528084 7.942620 24 C 8.348237 6.779793 6.569620 6.589180 6.879326 25 C 7.384079 5.594622 5.322084 5.229810 5.568227 26 C 3.218329 2.512423 1.526224 2.538099 3.003507 27 C 3.605869 3.567786 2.533168 3.629266 3.682322 28 C 4.237498 4.702566 3.806458 4.778953 4.684948 29 C 4.539672 5.064420 4.351038 5.133789 5.126097 30 C 4.232434 4.383448 3.849083 4.427603 4.658781 31 C 3.575465 3.107911 2.563002 3.125077 3.625006 32 H 3.131898 4.461699 5.200930 6.636440 7.615801 33 H 1.080477 2.854907 3.538956 4.812969 5.838203 34 H 4.374896 2.655311 1.924546 2.488045 3.075843 35 H 4.872720 2.750048 2.166480 1.092111 2.154494 36 H 8.144687 5.732853 5.869231 4.953824 5.683926 37 H 8.578990 6.487840 6.781064 6.303468 7.067102 38 H 10.039360 8.262392 8.510235 8.263378 8.882998 39 H 8.601877 7.243054 6.914341 7.064432 7.216407 40 H 6.851723 5.129197 4.619207 4.608376 4.789563 41 H 3.912966 3.807879 2.725428 3.871183 3.833182 42 H 5.363169 6.109003 5.433892 6.185437 6.093948 43 H 4.887208 5.066522 4.698364 5.102169 5.371795 44 H 2.733684 1.090366 2.190334 2.807856 4.226791 45 H 3.309028 1.090314 2.180524 2.761931 4.198691 46 H 6.023478 4.220524 2.781795 2.169517 1.092033 47 H 6.795332 4.715381 3.510908 2.171531 1.092348 48 H 5.800458 4.242371 2.824860 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734895 6.613662 5.702196 0.000000 20 C 3.596572 2.537510 1.474677 4.227600 0.000000 21 C 4.716935 3.034772 2.503548 3.719586 1.400250 22 C 5.972917 4.411626 3.775463 2.453551 2.420881 23 C 6.316443 5.202716 4.266767 1.435437 2.792164 24 C 5.538482 4.939349 3.764800 2.453795 2.421012 25 C 4.155870 3.756636 2.486854 3.720111 1.399864 26 C 3.866646 6.243138 5.748589 10.258946 6.749638 27 C 4.882224 7.240942 6.555041 10.498516 7.364183 28 C 6.137885 8.534796 7.909070 11.834375 8.745700 29 C 6.585730 8.991410 8.551381 12.879887 9.539343 30 C 5.874175 8.214115 7.955357 12.694194 9.079963 31 C 4.527779 6.848295 6.598234 11.451441 7.747364 32 H 6.812249 8.021508 7.119240 8.896414 7.199193 33 H 5.697737 7.609012 7.193422 11.235080 8.049786 34 H 2.452990 4.195276 3.175506 7.072065 3.772341 35 H 2.120049 4.267314 4.329115 9.790051 5.699084 36 H 3.489713 1.079779 2.208778 6.611394 2.940064 37 H 4.822892 2.753562 2.729226 4.584743 2.161138 38 H 6.859519 5.077124 4.648614 2.675373 3.403675 39 H 6.179927 5.875688 4.633382 2.675759 3.403982 40 H 3.778656 4.023023 2.686509 4.593605 2.150938 41 H 4.904150 7.143547 6.283596 9.740612 6.905677 42 H 7.650914 10.059215 9.629220 13.898545 10.611242 43 H 6.517761 8.773173 8.654870 13.585936 9.854553 44 H 3.356268 5.095608 4.951188 9.787948 6.059441 45 H 2.579492 3.930861 3.509015 8.029961 4.423340 46 H 2.771825 4.805843 4.202454 8.590606 5.102931 47 H 2.697431 4.501088 4.416747 9.468545 5.611735 48 H 3.440356 5.716497 5.412523 10.249755 6.538529 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789241 2.426712 1.399146 0.000000 25 C 2.414400 2.789164 2.407571 1.386120 0.000000 26 C 8.005930 9.042513 8.998186 7.904892 6.702706 27 C 8.679017 9.581300 9.337846 8.132052 7.056869 28 C 10.062213 10.964603 10.698368 9.472428 8.421656 29 C 10.818397 11.820474 11.681111 10.510633 9.378361 30 C 10.293832 11.396452 11.419678 10.343303 9.121407 31 C 8.937336 10.064390 10.147795 9.122053 7.867754 32 H 7.957457 8.391122 8.115378 7.366496 6.878178 33 H 9.046907 10.005299 10.067697 9.182985 8.135514 34 H 5.091738 5.978399 5.818360 4.709279 3.526880 35 H 6.793378 8.061469 8.385719 7.534686 6.162440 36 H 2.942626 4.261972 5.272396 5.281504 4.281308 37 H 1.084397 2.133400 3.385689 3.873403 3.401983 38 H 2.146848 1.083861 2.157582 3.408489 3.873000 39 H 3.873215 3.408597 2.157023 1.083982 2.147637 40 H 3.395691 3.872716 3.390752 2.142442 1.083568 41 H 8.239196 9.026550 8.651160 7.392624 6.419281 42 H 11.896398 12.887331 12.719962 11.529839 10.419492 43 H 11.021423 12.176216 12.282798 11.252760 9.998123 44 H 6.996763 8.149120 8.469482 7.717572 6.493403 45 H 5.341664 6.429116 6.724661 6.024287 4.851543 46 H 6.461668 7.448825 7.319210 6.159547 4.928061 47 H 6.817058 7.974640 8.117540 7.145061 5.828688 48 H 7.844150 8.946297 8.938144 7.824755 6.542669 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825215 2.428904 1.384948 0.000000 30 C 2.443023 2.785969 2.380730 1.390394 0.000000 31 C 1.394886 2.378964 2.720499 2.394067 1.384312 32 H 5.559827 5.492861 6.270337 7.037717 7.091138 33 H 3.049852 3.543675 3.918494 3.899957 3.446022 34 H 3.196787 3.609178 4.993517 5.877010 5.634954 35 H 2.758452 4.040156 4.998678 5.055724 4.099488 36 H 7.296787 8.316134 9.604956 10.031205 9.209431 37 H 8.304602 9.118399 10.487217 11.129023 10.480129 38 H 10.013838 10.597438 11.981621 12.807364 12.337622 39 H 8.131957 8.174682 9.462007 10.593014 10.567307 40 H 5.898288 6.137658 7.480711 8.486311 8.320375 41 H 2.146035 1.081634 2.145995 3.402902 3.867497 42 H 3.908193 3.404876 2.147692 1.083160 2.162224 43 H 3.410127 3.868863 3.377268 2.162208 1.083386 44 H 2.752680 3.992934 4.928507 4.987777 4.059093 45 H 3.461372 4.469155 5.690085 6.121680 5.431020 46 H 3.332385 3.678413 4.770622 5.476051 5.248217 47 H 4.010166 4.742993 5.666683 5.989862 5.425418 48 H 2.668736 3.205874 3.956620 4.270831 3.875492 31 32 33 34 35 31 C 0.000000 32 H 6.399880 0.000000 33 H 2.983880 4.162716 0.000000 34 H 4.434787 5.025428 4.939889 0.000000 35 H 2.823850 7.125643 4.717891 3.490904 0.000000 36 H 7.845957 8.835584 8.537818 5.235504 5.212390 37 H 9.101470 8.415192 9.218512 5.622217 6.806275 38 H 10.990920 9.137598 10.837017 6.999121 8.928238 39 H 9.422527 7.414384 9.463206 4.995918 8.072181 40 H 7.124737 6.525221 7.563339 2.752345 5.623852 41 H 3.367022 5.154819 4.126679 3.169599 4.522652 42 H 3.386796 7.796154 4.661967 6.930425 6.063004 43 H 2.135601 7.883682 3.961817 6.556518 4.572177 44 H 2.821706 5.161004 2.696187 3.633662 2.562584 45 H 4.113884 4.605372 3.796693 2.539841 3.070335 46 H 4.258894 7.389938 6.180202 2.647884 3.061402 47 H 4.432610 8.586554 6.758188 3.889044 2.512483 48 H 3.076669 7.833404 5.640757 3.742898 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336592 0.000000 38 H 4.726891 2.457380 0.000000 39 H 6.291866 4.957343 4.303477 0.000000 40 H 4.747491 4.298104 4.956560 2.472111 0.000000 41 H 8.219282 8.790084 10.064999 7.332764 5.455369 42 H 11.095126 12.212092 13.878727 11.571452 9.507738 43 H 9.719442 11.124023 13.085619 11.529158 9.238612 44 H 5.985696 7.000130 8.945312 8.242281 6.075873 45 H 4.836374 5.447351 7.241125 6.598845 4.561257 46 H 5.816706 6.899152 8.475763 6.380802 4.040718 47 H 5.393062 7.007465 8.908458 7.556077 5.157877 48 H 6.714319 8.125856 9.936795 8.085793 5.700244 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950475 2.518493 0.000000 44 H 4.475735 5.984734 4.538886 0.000000 45 H 4.538505 7.176850 6.087579 1.771944 0.000000 46 H 3.518054 6.435912 6.082632 4.762043 4.411348 47 H 4.911895 6.909297 6.005819 4.906820 4.853052 48 H 3.563917 5.172052 4.573663 4.424077 4.756279 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774636 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319087 0.0729726 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4725298642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300737110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000029 -0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2953 902. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000236 0.000002626 0.000000915 2 9 0.000001723 0.000002424 0.000000394 3 9 -0.000000415 -0.000000816 -0.000000915 4 8 0.000002011 0.000000958 -0.000003422 5 7 0.000003751 0.000001473 -0.000001547 6 7 -0.000001324 0.000000021 -0.000000179 7 7 0.000004418 0.000000683 -0.000000097 8 7 0.000001855 -0.000000685 0.000001511 9 7 0.000001914 -0.000003210 -0.000001271 10 6 0.000003978 -0.000003122 -0.000001322 11 6 -0.000001326 -0.000003083 0.000001468 12 6 0.000000050 0.000000764 -0.000000102 13 6 -0.000001575 -0.000000140 0.000000503 14 6 -0.000002256 -0.000000023 -0.000000246 15 6 -0.000000834 0.000001496 0.000000128 16 6 -0.000001262 0.000002650 0.000000871 17 6 0.000000908 0.000000621 -0.000000751 18 6 0.000000655 0.000000646 0.000001569 19 6 -0.000003535 -0.000002675 -0.000002496 20 6 0.000000166 -0.000001004 -0.000000528 21 6 0.000000171 -0.000000477 -0.000000339 22 6 0.000001212 -0.000000665 -0.000000026 23 6 0.000000688 -0.000001151 -0.000002736 24 6 0.000000530 -0.000002362 -0.000000440 25 6 -0.000001833 -0.000000567 0.000000230 26 6 -0.000001700 -0.000000082 0.000001156 27 6 -0.000002159 0.000000450 0.000002385 28 6 -0.000001414 0.000000239 -0.000000331 29 6 -0.000000890 0.000000726 0.000000865 30 6 -0.000001496 0.000000674 0.000002312 31 6 0.000001118 0.000000224 0.000002355 32 1 0.000002683 -0.000002549 -0.000001074 33 1 0.000001561 -0.000000105 0.000000227 34 1 -0.000001803 -0.000000578 -0.000000623 35 1 0.000000116 0.000001439 0.000001189 36 1 -0.000000232 0.000001545 0.000000899 37 1 0.000000800 -0.000000002 0.000000425 38 1 0.000000518 -0.000000918 -0.000000302 39 1 -0.000001152 -0.000002090 -0.000001960 40 1 -0.000000547 -0.000001075 -0.000001070 41 1 -0.000000669 -0.000001151 -0.000000742 42 1 -0.000001082 0.000001164 -0.000000073 43 1 0.000000434 0.000001924 0.000000854 44 1 0.000001507 0.000002764 0.000000681 45 1 0.000000913 -0.000001367 -0.000000261 46 1 -0.000002267 0.000000780 0.000000317 47 1 -0.000001971 0.000002226 0.000001060 48 1 -0.000002174 0.000001381 0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004418 RMS 0.000001523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005367 RMS 0.000000811 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= 3.61D-10 DEPred=-9.39D-12 R=-3.84D+01 Trust test=-3.84D+01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 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 0.00058 0.00274 0.00386 0.00414 Eigenvalues --- 0.00646 0.00786 0.00904 0.01055 0.01143 Eigenvalues --- 0.01663 0.01801 0.01905 0.02003 0.02040 Eigenvalues --- 0.02062 0.02129 0.02148 0.02166 0.02193 Eigenvalues --- 0.02201 0.02229 0.02238 0.02240 0.02244 Eigenvalues --- 0.02262 0.02268 0.02356 0.02416 0.02524 Eigenvalues --- 0.02708 0.02951 0.03419 0.04254 0.04425 Eigenvalues --- 0.04554 0.04879 0.04987 0.05307 0.05451 Eigenvalues --- 0.05576 0.05915 0.06501 0.06846 0.07052 Eigenvalues --- 0.07680 0.08265 0.08385 0.09088 0.10984 Eigenvalues --- 0.11956 0.13077 0.14522 0.15124 0.15323 Eigenvalues --- 0.15710 0.15887 0.15964 0.15989 0.15998 Eigenvalues --- 0.16002 0.16021 0.16116 0.16444 0.17305 Eigenvalues --- 0.17599 0.18358 0.19115 0.19513 0.20866 Eigenvalues --- 0.21309 0.21957 0.22071 0.22882 0.22956 Eigenvalues --- 0.23550 0.23620 0.24013 0.24220 0.24717 Eigenvalues --- 0.24961 0.25038 0.25356 0.25838 0.26865 Eigenvalues --- 0.28656 0.28840 0.29254 0.30682 0.31760 Eigenvalues --- 0.32372 0.33380 0.33719 0.34032 0.34450 Eigenvalues --- 0.34646 0.34760 0.34774 0.34977 0.35302 Eigenvalues --- 0.35396 0.35460 0.35509 0.35567 0.35694 Eigenvalues --- 0.35759 0.35870 0.35952 0.36172 0.36924 Eigenvalues --- 0.37895 0.39318 0.40300 0.41042 0.42191 Eigenvalues --- 0.42601 0.43729 0.45174 0.45357 0.45780 Eigenvalues --- 0.46090 0.46348 0.47075 0.47105 0.47960 Eigenvalues --- 0.48222 0.48461 0.49403 0.49776 0.51142 Eigenvalues --- 0.52459 0.53329 0.53961 0.55444 0.59492 Eigenvalues --- 0.62605 0.66157 1.27129 Eigenvalue 1 is 3.17D-07 Eigenvector: D19 D18 D17 D16 D15 1 0.34483 0.34060 0.27608 0.21666 0.21243 D76 D74 D65 D63 D75 1 -0.19704 -0.18262 0.17805 0.17166 -0.17027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-3.28868271D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01112 0.76315 0.09782 0.00448 0.12343 Iteration 1 RMS(Cart)= 0.00004053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 -0.00001 0.00000 -0.00001 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 -0.00001 0.00000 -0.00001 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00001 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00001 0.00000 0.00000 2.49731 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88415 -0.00001 -0.00001 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 -0.00001 0.00000 -0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 -0.00001 0.00000 -0.00001 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25551 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90064 0.00000 -0.00001 0.00000 -0.00001 1.90063 A17 1.86028 0.00000 0.00001 0.00000 0.00001 1.86029 A18 1.93133 0.00000 0.00001 0.00000 0.00001 1.93134 A19 1.91789 0.00000 -0.00001 0.00000 -0.00001 1.91788 A20 1.89708 0.00000 0.00001 0.00000 0.00001 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 -0.00001 0.00000 -0.00001 1.86965 A24 1.91500 0.00000 0.00001 0.00000 0.00001 1.91501 A25 1.90810 0.00000 -0.00001 0.00000 -0.00001 1.90809 A26 1.92753 0.00000 0.00001 0.00000 0.00001 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92531 0.00000 -0.00001 0.00000 -0.00001 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 -0.00001 0.00000 -0.00001 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 -0.00001 0.00000 -0.00001 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00001 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 -0.00001 0.00000 -0.00001 2.11828 A80 2.08327 0.00000 0.00001 0.00000 0.00001 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00002 0.00000 0.00002 3.14150 A85 3.14191 0.00000 -0.00002 0.00000 -0.00002 3.14189 D1 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12764 0.00000 -0.00003 -0.00001 -0.00004 3.12760 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26444 0.00000 0.00004 0.00000 0.00004 1.26448 D6 -0.84899 0.00000 0.00003 0.00000 0.00003 -0.84896 D7 -2.95002 0.00000 0.00003 0.00000 0.00002 -2.94999 D8 0.00509 0.00000 -0.00001 0.00000 -0.00001 0.00508 D9 3.08671 0.00000 -0.00004 0.00000 -0.00004 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08135 0.00000 0.00003 0.00000 0.00004 -3.08132 D13 0.06778 0.00000 0.00003 0.00000 0.00003 0.06781 D14 -1.58261 0.00000 0.00002 0.00002 0.00004 -1.58257 D15 2.55896 0.00000 0.00001 0.00002 0.00004 2.55900 D16 0.51527 0.00000 0.00000 0.00002 0.00003 0.51530 D17 1.48603 0.00000 -0.00001 0.00002 0.00000 1.48603 D18 -0.65559 0.00000 -0.00002 0.00002 0.00000 -0.65559 D19 -2.69928 0.00000 -0.00003 0.00002 -0.00001 -2.69929 D20 -0.00263 0.00000 0.00001 0.00000 0.00001 -0.00262 D21 3.13199 0.00000 0.00001 0.00000 0.00001 3.13199 D22 -0.00084 0.00000 -0.00001 0.00000 -0.00001 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00411 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00001 0.00000 0.00001 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13585 0.00000 0.00002 0.00001 0.00003 -3.13582 D28 0.01515 0.00000 0.00001 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95278 0.00000 -0.00005 0.00001 -0.00004 0.95274 D31 3.07490 0.00000 -0.00005 0.00001 -0.00004 3.07487 D32 -1.09198 0.00000 -0.00004 0.00001 -0.00003 -1.09201 D33 3.07687 0.00000 -0.00006 0.00001 -0.00005 3.07682 D34 -1.08419 0.00000 -0.00005 0.00000 -0.00005 -1.08424 D35 1.03211 0.00000 -0.00004 0.00000 -0.00004 1.03207 D36 -1.11117 0.00000 -0.00005 0.00001 -0.00004 -1.11121 D37 1.01095 0.00000 -0.00004 0.00000 -0.00004 1.01092 D38 3.12725 0.00000 -0.00003 0.00001 -0.00002 3.12723 D39 -1.04234 0.00000 0.00001 0.00000 0.00001 -1.04233 D40 1.08946 0.00000 0.00001 0.00000 0.00001 1.08946 D41 -3.13060 0.00000 0.00001 0.00000 0.00001 -3.13059 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 -0.00001 -0.00001 -0.02880 D49 -3.13852 0.00000 0.00003 0.00000 0.00003 -3.13849 D50 2.04346 0.00000 -0.00001 -0.00001 -0.00002 2.04344 D51 -1.06627 0.00000 0.00002 0.00000 0.00002 -1.06625 D52 -2.13104 0.00000 -0.00001 0.00000 -0.00001 -2.13105 D53 1.04241 0.00000 0.00003 0.00000 0.00003 1.04244 D54 1.00705 0.00000 0.00001 0.00002 0.00002 1.00707 D55 3.10352 0.00000 0.00000 0.00001 0.00002 3.10353 D56 -1.08916 0.00000 0.00000 0.00001 0.00001 -1.08915 D57 -1.13155 0.00000 0.00001 0.00001 0.00002 -1.13152 D58 0.96492 0.00000 0.00001 0.00001 0.00002 0.96494 D59 3.05543 0.00000 0.00000 0.00001 0.00002 3.05545 D60 3.08501 0.00000 0.00001 0.00002 0.00002 3.08503 D61 -1.10170 0.00000 0.00000 0.00001 0.00002 -1.10169 D62 0.98880 0.00000 0.00000 0.00001 0.00002 0.98882 D63 2.36968 0.00000 0.00000 0.00002 0.00003 2.36970 D64 -0.78748 0.00000 -0.00002 0.00001 -0.00001 -0.78749 D65 -1.76456 0.00000 0.00000 0.00002 0.00002 -1.76454 D66 1.36146 0.00000 -0.00002 0.00001 -0.00001 1.36145 D67 0.30965 0.00000 0.00001 0.00002 0.00002 0.30967 D68 -2.84752 0.00000 -0.00002 0.00001 -0.00001 -2.84753 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13764 0.00000 -0.00001 0.00000 -0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83198 0.00000 -0.00002 -0.00001 -0.00003 2.83195 D74 -0.30740 0.00000 -0.00001 -0.00001 -0.00002 -0.30742 D75 -0.32080 0.00000 -0.00002 0.00000 -0.00003 -0.32083 D76 2.82300 0.00000 -0.00002 -0.00001 -0.00002 2.82298 D77 3.13258 0.00000 0.00001 0.00000 0.00001 3.13260 D78 -0.02754 0.00000 0.00001 0.00000 0.00001 -0.02753 D79 -0.01121 0.00000 0.00000 0.00000 0.00001 -0.01120 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 -0.00001 0.00000 0.00000 -3.13623 D82 -0.00115 0.00000 -0.00001 0.00000 -0.00001 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00727 D86 3.13921 0.00000 0.00000 0.00000 -0.00001 3.13921 D87 -3.11602 0.00000 -0.00001 0.00000 -0.00001 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00001 0.00001 0.00002 3.13798 D90 0.00039 0.00000 0.00001 0.00000 0.00001 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00001 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14076 D97 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D98 -3.13506 0.00000 -0.00001 0.00000 0.00000 -3.13506 D99 3.13841 0.00000 0.00000 0.00000 -0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10969 0.00000 0.00003 0.00001 0.00004 -3.10965 D102 0.02718 0.00000 0.00003 0.00001 0.00004 0.02722 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02212 0.00000 -0.00002 -0.00001 -0.00002 -0.02214 D106 3.10875 0.00000 -0.00002 -0.00001 -0.00003 3.10871 D107 -3.13281 0.00000 0.00001 0.00000 0.00002 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13917 0.00000 -0.00001 0.00000 -0.00001 3.13916 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 -0.00001 0.00000 -0.00001 0.00234 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D113 -3.14043 0.00000 0.00001 0.00000 0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00068 0.00000 0.00000 0.00000 0.00001 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14037 0.00000 0.00001 0.00000 0.00001 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13178 0.00000 -0.00002 0.00000 -0.00002 3.13176 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 -0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.337453D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927685 6.677271 2 9 0 -2.006953 10.812360 2.835656 3 9 0 2.412111 9.469371 -0.000047 4 8 0 1.072983 8.393414 4.471289 5 7 0 1.117245 11.169756 5.084389 6 7 0 2.151866 10.906604 5.914562 7 7 0 2.699513 12.551026 4.462238 8 7 0 -0.511397 7.358189 6.486246 9 7 0 3.789807 4.281850 11.978565 10 6 0 3.071528 11.759450 5.502954 11 6 0 1.463914 12.145443 4.227269 12 6 0 -0.104870 10.396151 5.145336 13 6 0 -0.064473 9.169023 4.193468 14 6 0 -1.365204 8.319471 4.372194 15 6 0 -1.373797 7.104273 3.433560 16 6 0 -1.499401 7.859326 5.800389 17 6 0 -2.209278 7.235631 8.040551 18 6 0 -0.890960 7.007080 7.765341 19 6 0 2.997851 4.744203 11.268417 20 6 0 0.109672 6.428941 8.681400 21 6 0 -0.108404 6.398414 10.064227 22 6 0 0.832822 5.843569 10.916361 23 6 0 2.017506 5.316132 10.389612 24 6 0 2.251271 5.348879 9.010523 25 6 0 1.300584 5.902555 8.167335 26 6 0 0.062497 9.652367 2.751389 27 6 0 1.188023 9.325415 1.997181 28 6 0 1.313322 9.799630 0.701613 29 6 0 0.353027 10.600230 0.105831 30 6 0 -0.775515 10.932564 0.846874 31 6 0 -0.899206 10.457742 2.141309 32 1 0 4.042656 11.816795 5.973946 33 1 0 0.794338 12.524867 3.468893 34 1 0 0.904583 7.946436 5.320441 35 1 0 -2.219791 8.957078 4.135879 36 1 0 -2.757802 7.021999 8.945761 37 1 0 -1.011578 6.825529 10.485851 38 1 0 0.658234 5.825411 11.985915 39 1 0 3.169980 4.940375 8.605413 40 1 0 1.475396 5.924216 7.098180 41 1 0 1.961315 8.705373 2.430193 42 1 0 0.485542 10.953759 -0.909400 43 1 0 -1.558824 11.555850 0.432547 44 1 0 -0.946220 11.045158 4.900752 45 1 0 -0.210223 10.061462 6.177648 46 1 0 -0.494652 6.482317 3.614691 47 1 0 -2.270429 6.502951 3.599955 48 1 0 -1.365058 7.426685 2.389987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904230 0.000000 3 F 8.727981 5.419683 0.000000 4 O 4.649169 4.244125 4.789967 0.000000 5 N 5.471900 3.865896 5.515386 2.843576 0.000000 6 N 5.993699 5.175357 6.092288 3.092435 1.352359 7 N 7.660637 5.274424 5.430579 4.464462 2.190560 8 N 2.553181 5.243548 7.421320 2.764417 4.375582 9 N 9.348856 12.642894 13.126140 8.980272 10.105221 10 C 7.269036 5.813985 5.996858 4.048298 2.083784 11 C 6.607216 3.969964 5.092214 3.780224 1.344173 12 C 4.096455 3.020889 5.802506 2.419222 1.447668 13 C 4.035586 2.883997 4.879472 1.404478 2.488600 14 C 2.848915 2.997881 5.891253 2.441319 3.846284 15 C 3.717688 3.808974 5.631736 2.953895 5.045660 16 C 1.733255 4.215170 7.178943 2.944302 4.280004 17 C 1.718008 6.318612 9.539289 4.985311 5.939864 18 C 2.539609 6.326721 8.790586 4.077962 5.343057 19 C 8.191607 11.531784 12.233093 7.951277 9.114088 20 C 3.986075 7.607048 9.482244 4.744698 6.035645 21 C 4.704310 8.679842 10.820045 6.054475 7.004763 22 C 6.078624 9.902071 11.610709 6.935297 7.903231 23 C 6.760620 10.171875 11.195986 6.737087 7.951149 24 C 6.292516 9.279605 9.909323 5.591261 7.112183 25 C 4.975495 7.966981 8.981302 4.462840 6.105863 26 C 5.265227 2.373880 3.622785 2.358835 2.976215 27 C 6.429395 3.622419 2.346920 2.646332 3.596868 28 C 7.599758 4.074799 1.344893 4.030591 4.596131 29 C 7.843573 3.614754 2.351570 4.944248 5.068967 30 C 6.923849 2.342252 3.608209 4.795895 4.647078 31 C 5.599978 1.354613 4.065354 3.685076 3.637961 32 H 8.069638 6.888797 6.622512 4.774565 3.125379 33 H 6.765430 3.343786 4.897631 4.260439 2.133172 34 H 4.126961 4.781707 5.735814 0.974273 3.238941 35 H 2.848867 2.275511 6.230798 3.357466 4.114781 36 H 2.453893 7.229384 10.618150 6.047859 6.865134 37 H 4.432348 8.683955 11.343085 6.555807 7.251205 38 H 6.777324 10.756399 12.649815 7.952123 8.740925 39 H 7.114983 9.724758 9.753978 5.780299 7.444226 40 H 4.914961 7.361374 7.989392 3.627594 5.630215 41 H 6.571669 4.511202 2.587079 2.247782 3.718924 42 H 8.877745 4.500885 2.596537 5.987676 6.030855 43 H 7.363204 2.555098 4.506535 5.765313 5.380525 44 H 4.130812 2.333232 6.146489 3.360560 2.075364 45 H 3.542032 3.867945 6.737294 2.709367 2.045899 46 H 4.208301 4.652228 5.517073 2.616014 5.170136 47 H 3.467236 4.384584 6.609527 3.938461 5.954742 48 H 4.613211 3.474686 4.914451 3.348197 5.237577 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473370 6.432115 0.000000 9 N 9.129203 11.227786 7.624289 0.000000 10 C 1.320055 1.359440 5.759801 9.917861 0.000000 11 C 2.203397 1.321519 5.650011 11.283991 2.088249 12 C 2.438263 3.602037 3.345522 9.962239 3.475050 13 C 3.300532 4.376049 2.955620 9.967330 4.273122 14 C 4.630544 5.868227 2.474321 10.036603 5.726837 15 C 5.748339 6.878746 3.182311 10.375259 6.761212 16 C 4.757172 6.436891 1.302955 8.885039 6.016047 17 C 6.084032 8.071801 2.305143 7.760270 7.402111 18 C 5.281142 7.384939 1.379648 6.862048 6.588226 19 C 8.206987 10.361445 6.482044 1.159860 9.080731 20 C 5.645832 7.873279 2.463316 5.387457 6.876731 21 C 6.530874 8.781874 3.726328 4.831208 7.723852 22 C 7.238245 9.493693 4.871028 3.508704 8.325529 23 C 7.162227 9.377771 5.079529 2.595296 8.155166 24 C 6.362638 8.529873 4.247544 3.509261 7.353318 25 C 5.553393 7.738663 2.868485 4.832017 6.673708 26 C 3.993024 4.275872 4.420607 11.308231 4.589682 27 C 4.333016 4.331936 5.187458 11.481936 4.665036 28 C 5.394756 4.861482 6.538518 12.796426 5.475861 29 C 6.088599 5.318823 7.208866 13.881469 6.153289 30 C 5.852495 5.269354 6.681948 13.747316 6.096110 31 C 4.873188 4.766480 5.351271 12.525976 5.363006 32 H 2.099300 2.151368 6.393826 9.638194 1.080838 33 H 3.231556 2.148746 6.124045 12.220257 3.147834 34 H 3.266695 5.016028 1.926171 8.129226 4.389537 35 H 5.106442 6.101027 3.316516 10.930725 6.141680 36 H 6.955801 8.969638 3.347921 7.718646 8.263017 37 H 6.896320 9.101506 4.065801 5.634873 8.114467 38 H 8.056723 10.295942 5.827847 3.491330 9.114032 39 H 6.623679 8.678089 4.887660 3.492277 7.492311 40 H 5.165536 7.236109 2.525488 5.645530 6.256384 41 H 4.125840 4.411710 4.937689 10.680933 4.472339 42 H 7.024622 6.025564 8.283574 14.883957 6.960944 43 H 6.651558 5.946614 7.440748 14.657061 6.869544 44 H 3.262690 3.968791 4.036905 10.875096 4.124944 45 H 2.522488 4.196084 2.737448 9.113440 3.756097 46 H 5.645156 6.910156 3.002209 9.651581 6.643140 47 H 6.656295 7.875473 3.486590 10.576429 7.732315 48 H 6.074638 6.861037 4.184826 11.331524 6.938783 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346070 1.553553 0.000000 14 C 4.760565 2.549273 1.563836 0.000000 15 C 5.839176 3.921329 2.560270 1.535517 0.000000 16 C 5.443045 2.968045 2.521213 1.506480 2.487521 17 C 7.220783 4.774902 4.810222 3.917144 4.683978 18 C 6.668295 4.355246 4.256213 3.668886 4.359691 19 C 10.330008 8.891767 8.888855 8.909359 9.277188 20 C 7.372357 5.318697 5.261169 4.931391 5.495142 21 C 8.340900 6.338565 6.491842 6.137528 6.787136 22 C 9.211723 7.410128 7.553878 7.333998 7.902586 23 C 9.215228 7.603519 7.587595 7.528087 7.942610 24 C 8.348217 6.779825 6.569641 6.589188 6.879320 25 C 7.384067 5.594657 5.322106 5.229819 5.568220 26 C 3.218326 2.512411 1.526217 2.538100 3.003512 27 C 3.605824 3.567763 2.533157 3.629267 3.682334 28 C 4.237425 4.702529 3.806447 4.778968 4.684986 29 C 4.539604 5.064378 4.351027 5.133812 5.126150 30 C 4.232398 4.383409 3.849071 4.427626 4.658830 31 C 3.575458 3.107884 2.562993 3.125093 3.625038 32 H 3.131900 4.461703 5.200894 6.636402 7.615733 33 H 1.080476 2.854902 3.538962 4.812996 5.838227 34 H 4.374876 2.655327 1.924540 2.488023 3.075805 35 H 4.872752 2.750060 2.166479 1.092111 2.154494 36 H 8.144736 5.732904 5.869243 4.953815 5.683890 37 H 8.579008 6.487878 6.781080 6.303468 7.067086 38 H 10.039348 8.262416 8.510245 8.263376 8.882985 39 H 8.601849 7.243084 6.914362 7.064440 7.216400 40 H 6.851710 5.129235 4.619234 4.608390 4.789560 41 H 3.912924 3.807867 2.725422 3.871177 3.833176 42 H 5.363086 6.108956 5.433881 6.185464 6.094012 43 H 4.887175 5.066484 4.698356 5.102201 5.371857 44 H 2.733671 1.090367 2.190345 2.807898 4.226825 45 H 3.309032 1.090314 2.180519 2.761916 4.198678 46 H 6.023473 4.220534 2.781803 2.169517 1.092033 47 H 6.795334 4.715386 3.510903 2.171527 1.092348 48 H 5.800462 4.242376 2.824855 2.173985 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734895 6.613662 5.702192 0.000000 20 C 3.596574 2.537511 1.474677 4.227597 0.000000 21 C 4.716933 3.034777 2.503547 3.719584 1.400250 22 C 5.972915 4.411631 3.775461 2.453549 2.420880 23 C 6.316442 5.202717 4.266764 1.435436 2.792162 24 C 5.538488 4.939349 3.764800 2.453792 2.421013 25 C 4.155876 3.756634 2.486853 3.720108 1.399863 26 C 3.866642 6.243141 5.748595 10.258955 6.749647 27 C 4.882218 7.240938 6.555038 10.498514 7.364183 28 C 6.137891 8.534800 7.909074 11.834370 8.745703 29 C 6.585744 8.991424 8.551393 12.879886 9.539353 30 C 5.874190 8.214133 7.955372 12.694197 9.079976 31 C 4.527788 6.848310 6.598248 11.451448 7.747378 32 H 6.812200 8.021508 7.119201 8.896325 7.199142 33 H 5.697752 7.609059 7.193446 11.235069 8.049802 34 H 2.452973 4.195279 3.175516 7.072092 3.772362 35 H 2.120050 4.267312 4.329120 9.790056 5.699090 36 H 3.489708 1.079779 2.208781 6.611401 2.940069 37 H 4.822889 2.753572 2.729227 4.584741 2.161140 38 H 6.859514 5.077130 4.648611 2.675373 3.403673 39 H 6.179931 5.875685 4.633381 2.675762 3.403981 40 H 3.778668 4.023021 2.686511 4.593601 2.150939 41 H 4.904137 7.143535 6.283588 9.740609 6.905672 42 H 7.650933 10.059232 9.629235 13.898543 10.611253 43 H 6.517786 8.773204 8.654895 13.585944 9.854574 44 H 3.356319 5.095699 4.951262 9.787997 6.059510 45 H 2.579478 3.930897 3.509049 8.030001 4.423383 46 H 2.771813 4.805794 4.202420 8.590584 5.102900 47 H 2.697434 4.501050 4.416733 9.468542 5.611724 48 H 3.440358 5.716474 5.412510 10.249741 6.538516 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789243 2.426713 1.399144 0.000000 25 C 2.414399 2.789162 2.407568 1.386120 0.000000 26 C 8.005937 9.042518 8.998192 7.904904 6.702718 27 C 8.679015 9.581294 9.337842 8.132054 7.056872 28 C 10.062213 10.964597 10.698362 9.472430 8.421660 29 C 10.818402 11.820473 11.681110 10.510640 9.378372 30 C 10.293841 11.396455 11.419681 10.343313 9.121421 31 C 8.937346 10.064395 10.147801 9.122066 7.867769 32 H 7.957421 8.391063 8.115292 7.366397 6.878092 33 H 9.046922 10.005299 10.067688 9.182980 8.135518 34 H 5.091760 5.978421 5.818384 4.709307 3.526907 35 H 6.793381 8.061471 8.385723 7.534696 6.162450 36 H 2.942641 4.261987 5.272405 5.281508 4.281308 37 H 1.084397 2.133400 3.385689 3.873405 3.401983 38 H 2.146847 1.083862 2.157584 3.408490 3.872999 39 H 3.873217 3.408599 2.157025 1.083982 2.147636 40 H 3.395692 3.872714 3.390748 2.142440 1.083569 41 H 8.239191 9.026542 8.651153 7.392622 6.419279 42 H 11.896404 12.887330 12.719962 11.529846 10.419505 43 H 11.021439 12.176226 12.282807 11.252776 9.998145 44 H 6.996831 8.149176 8.469533 7.717626 6.493462 45 H 5.341703 6.429150 6.724699 6.024332 4.851588 46 H 6.461636 7.448797 7.319186 6.159527 4.928038 47 H 6.817045 7.974632 8.117535 7.145062 5.828686 48 H 7.844137 8.946283 8.938130 7.824743 6.542658 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428904 1.384948 0.000000 30 C 2.443019 2.785967 2.380730 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559792 5.492773 6.270224 7.037624 7.091085 33 H 3.049862 3.543644 3.918430 3.899893 3.445990 34 H 3.196771 3.609153 4.993493 5.876988 5.634935 35 H 2.758456 4.040161 4.998696 5.055752 4.099516 36 H 7.296792 8.316131 9.604960 10.031219 9.209449 37 H 8.304610 9.118398 10.487218 11.129030 10.480140 38 H 10.013839 10.597430 11.981612 12.807359 12.337621 39 H 8.131969 8.174684 9.462008 10.593019 10.567316 40 H 5.898305 6.137666 7.480720 8.486328 8.320396 41 H 2.146037 1.081634 2.145993 3.402901 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162204 1.083386 44 H 2.752660 3.992898 4.928452 4.987712 4.059033 45 H 3.461357 4.469135 5.690053 6.121641 5.430978 46 H 3.332405 3.678443 4.770677 5.476118 5.248275 47 H 4.010166 4.743004 5.666723 5.989918 5.425467 48 H 2.668742 3.205884 3.956664 4.270898 3.875557 31 32 33 34 35 31 C 0.000000 32 H 6.399853 0.000000 33 H 2.983886 4.162718 0.000000 34 H 4.434771 5.025361 4.939880 0.000000 35 H 2.823871 7.125637 4.717941 3.490887 0.000000 36 H 7.845972 8.835608 8.537877 5.235512 5.212385 37 H 9.101482 8.415182 9.218540 5.622238 6.806278 38 H 10.990923 9.137547 10.837015 6.999141 8.928238 39 H 9.422539 7.414265 9.463193 4.995945 8.072190 40 H 7.124758 6.525122 7.563343 2.752373 5.623868 41 H 3.367021 5.154717 4.126653 3.169574 4.522650 42 H 3.386796 7.796046 4.661886 6.930405 6.063036 43 H 2.135604 7.883639 3.961787 6.556504 4.572216 44 H 2.821665 5.161013 2.696165 3.633688 2.562634 45 H 4.113851 4.605395 3.796691 2.539869 3.070318 46 H 4.258935 7.389851 6.180223 2.647845 3.061402 47 H 4.432637 8.586490 6.758213 3.889013 2.512472 48 H 3.076713 7.833338 5.640788 3.742856 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726908 2.457377 0.000000 39 H 6.291867 4.957346 4.303481 0.000000 40 H 4.747489 4.298106 4.956558 2.472105 0.000000 41 H 8.219272 8.790081 10.064990 7.332763 5.455369 42 H 11.095144 12.212100 13.878722 11.571458 9.507758 43 H 9.719473 11.124042 13.085625 11.529172 9.238639 44 H 5.985794 7.000204 8.945365 8.242329 6.075933 45 H 4.836418 5.447388 7.241154 6.598890 4.561305 46 H 5.816650 6.899119 8.475734 6.380784 4.040701 47 H 5.393013 7.007448 8.908449 7.556077 5.157880 48 H 6.714290 8.125844 9.936781 8.085779 5.700235 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475714 5.984661 4.538826 0.000000 45 H 4.538499 7.176806 6.087537 1.771951 0.000000 46 H 3.518065 6.435991 6.082700 4.762078 4.411341 47 H 4.911890 6.909367 6.005884 4.906857 4.853036 48 H 3.563904 5.172130 4.573742 4.424106 4.756267 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774637 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319101 0.0729729 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4752829333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4328267060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000043 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3666 3478. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000266 0.000001952 0.000001533 2 9 -0.000000038 0.000001943 0.000001404 3 9 -0.000001680 -0.000000625 -0.000000547 4 8 -0.000000220 0.000000079 -0.000001211 5 7 0.000000355 -0.000001890 0.000000411 6 7 0.000001090 -0.000000887 -0.000001163 7 7 0.000003195 -0.000001025 0.000000019 8 7 0.000000267 0.000000125 -0.000000356 9 7 0.000000355 -0.000003462 -0.000001507 10 6 0.000002265 -0.000001308 -0.000000779 11 6 0.000001953 -0.000000930 0.000000011 12 6 0.000001575 0.000001150 0.000000478 13 6 -0.000000118 0.000000193 0.000000838 14 6 -0.000000840 0.000001895 -0.000000024 15 6 -0.000002063 0.000000764 0.000000458 16 6 -0.000000081 0.000000558 0.000000493 17 6 0.000000370 0.000001119 0.000001111 18 6 -0.000000423 0.000000737 0.000000438 19 6 -0.000000573 -0.000001864 -0.000002318 20 6 -0.000000233 -0.000000492 -0.000000312 21 6 0.000000392 0.000000096 0.000000025 22 6 0.000000254 -0.000001286 -0.000000119 23 6 0.000000013 -0.000002031 -0.000000752 24 6 -0.000000284 -0.000001970 -0.000001562 25 6 -0.000000821 -0.000001034 -0.000000884 26 6 0.000000141 0.000000715 0.000000526 27 6 -0.000001223 0.000000086 0.000000061 28 6 -0.000000864 0.000000157 -0.000000905 29 6 -0.000000901 0.000000565 0.000000853 30 6 -0.000000483 0.000001389 0.000000606 31 6 0.000000353 0.000001381 0.000000250 32 1 0.000002095 -0.000002540 -0.000000949 33 1 0.000001342 0.000000113 0.000000164 34 1 -0.000000182 -0.000000697 0.000000310 35 1 0.000000012 0.000001877 0.000001137 36 1 0.000000463 0.000001577 0.000001083 37 1 0.000000991 0.000000198 0.000000095 38 1 0.000000894 -0.000001170 -0.000000664 39 1 -0.000001030 -0.000002105 -0.000001567 40 1 -0.000000941 -0.000000766 -0.000000846 41 1 -0.000000984 -0.000000705 -0.000000466 42 1 -0.000000936 0.000000757 0.000000205 43 1 -0.000000076 0.000001824 0.000001253 44 1 0.000001469 0.000000821 0.000001315 45 1 0.000001089 0.000000094 0.000000130 46 1 -0.000001812 0.000000770 0.000000110 47 1 -0.000001907 0.000002073 0.000000860 48 1 -0.000001956 0.000001778 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003462 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001192 RMS 0.000000235 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 DE= -3.08D-10 DEPred=-5.34D-10 R= 5.77D-01 Trust test= 5.77D-01 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 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 0.00294 0.00357 0.00428 0.00528 Eigenvalues --- 0.00739 0.00883 0.01073 0.01254 0.01318 Eigenvalues --- 0.01608 0.01792 0.01861 0.01996 0.02017 Eigenvalues --- 0.02070 0.02100 0.02154 0.02159 0.02186 Eigenvalues --- 0.02205 0.02222 0.02230 0.02243 0.02255 Eigenvalues --- 0.02264 0.02268 0.02402 0.02419 0.02520 Eigenvalues --- 0.02787 0.02948 0.02984 0.03935 0.04401 Eigenvalues --- 0.04858 0.05084 0.05436 0.05466 0.05565 Eigenvalues --- 0.05639 0.05918 0.06150 0.06845 0.07315 Eigenvalues --- 0.07842 0.08297 0.08701 0.08965 0.11384 Eigenvalues --- 0.12253 0.14098 0.14599 0.15051 0.15615 Eigenvalues --- 0.15869 0.15902 0.15946 0.15975 0.15996 Eigenvalues --- 0.16002 0.16046 0.16123 0.16469 0.17073 Eigenvalues --- 0.17884 0.18576 0.19406 0.20927 0.21445 Eigenvalues --- 0.21608 0.22190 0.22756 0.22862 0.23034 Eigenvalues --- 0.23387 0.23731 0.24185 0.24683 0.24882 Eigenvalues --- 0.25206 0.25448 0.25665 0.26117 0.26952 Eigenvalues --- 0.27870 0.28836 0.29086 0.30472 0.31142 Eigenvalues --- 0.32360 0.32613 0.34188 0.34375 0.34525 Eigenvalues --- 0.34690 0.34772 0.34972 0.35329 0.35431 Eigenvalues --- 0.35516 0.35561 0.35569 0.35610 0.35703 Eigenvalues --- 0.35806 0.35921 0.36056 0.36801 0.38215 Eigenvalues --- 0.38627 0.39301 0.39927 0.41301 0.42315 Eigenvalues --- 0.42821 0.43393 0.45240 0.45834 0.45915 Eigenvalues --- 0.46072 0.46903 0.47009 0.47280 0.47578 Eigenvalues --- 0.48228 0.49268 0.49669 0.50994 0.51671 Eigenvalues --- 0.52484 0.53436 0.55231 0.55825 0.59696 Eigenvalues --- 0.62643 0.67346 1.28065 Eigenvalue 1 is 1.22D-05 Eigenvector: D16 D15 D19 D58 D55 1 0.25498 0.23424 0.21078 0.19408 0.19348 D18 D61 D52 D59 D56 1 0.19004 0.18987 0.17707 0.17225 0.17164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-3.20974343D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09372 0.01439 0.24720 0.02263 0.62206 Iteration 1 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73570 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25551 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12760 0.00000 0.00001 0.00000 0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84896 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58257 0.00000 -0.00002 0.00001 -0.00001 -1.58258 D15 2.55900 0.00000 -0.00003 0.00001 -0.00002 2.55898 D16 0.51530 0.00000 -0.00003 0.00001 -0.00002 0.51528 D17 1.48603 0.00000 -0.00002 0.00001 -0.00001 1.48602 D18 -0.65559 0.00000 -0.00003 0.00001 -0.00002 -0.65561 D19 -2.69929 0.00000 -0.00003 0.00001 -0.00002 -2.69931 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13582 0.00000 -0.00001 0.00000 -0.00001 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95274 0.00000 -0.00001 0.00000 -0.00001 0.95273 D31 3.07487 0.00000 -0.00001 0.00000 -0.00001 3.07486 D32 -1.09201 0.00000 -0.00001 0.00000 -0.00001 -1.09202 D33 3.07682 0.00000 -0.00001 0.00000 -0.00001 3.07681 D34 -1.08424 0.00000 0.00000 0.00000 0.00000 -1.08424 D35 1.03207 0.00000 -0.00001 0.00000 0.00000 1.03207 D36 -1.11121 0.00000 -0.00001 0.00000 -0.00001 -1.11122 D37 1.01092 0.00000 -0.00001 0.00000 -0.00001 1.01091 D38 3.12723 0.00000 -0.00001 0.00000 -0.00001 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 -0.00001 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 -0.00001 0.00000 -0.00001 -1.06454 D48 -0.02880 0.00000 0.00001 0.00000 0.00001 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04344 0.00000 0.00001 0.00000 0.00001 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13105 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00707 0.00000 -0.00001 0.00000 -0.00002 1.00705 D55 3.10353 0.00000 -0.00001 0.00000 -0.00001 3.10352 D56 -1.08915 0.00000 -0.00001 0.00000 -0.00001 -1.08916 D57 -1.13152 0.00000 -0.00001 0.00000 -0.00001 -1.13154 D58 0.96494 0.00000 -0.00001 0.00000 -0.00001 0.96493 D59 3.05545 0.00000 -0.00001 0.00000 -0.00001 3.05544 D60 3.08503 0.00000 -0.00002 0.00000 -0.00002 3.08502 D61 -1.10169 0.00000 -0.00001 0.00000 -0.00001 -1.10170 D62 0.98882 0.00000 -0.00001 0.00000 -0.00001 0.98880 D63 2.36970 0.00000 -0.00002 0.00000 -0.00002 2.36968 D64 -0.78749 0.00000 -0.00001 0.00000 -0.00001 -0.78751 D65 -1.76454 0.00000 -0.00002 0.00000 -0.00002 -1.76456 D66 1.36145 0.00000 -0.00001 0.00000 -0.00001 1.36144 D67 0.30967 0.00000 -0.00002 0.00000 -0.00002 0.30965 D68 -2.84753 0.00000 -0.00001 0.00000 -0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83195 0.00000 0.00001 0.00000 0.00001 2.83196 D74 -0.30742 0.00000 0.00001 0.00000 0.00001 -0.30741 D75 -0.32083 0.00000 0.00001 0.00000 0.00001 -0.32082 D76 2.82298 0.00000 0.00001 0.00000 0.00001 2.82299 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00001 0.00000 0.00001 -3.14058 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 -0.00001 0.00000 -0.00001 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14076 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00001 0.00000 0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 -0.00001 0.00000 -0.00001 -3.10966 D102 0.02722 0.00000 -0.00001 0.00000 -0.00001 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00001 0.00000 0.00001 -0.02214 D106 3.10871 0.00000 0.00001 0.00000 0.00001 3.10872 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 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.861488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927713 6.677281 2 9 0 -2.006959 10.812355 2.835641 3 9 0 2.412118 9.469356 -0.000039 4 8 0 1.072982 8.393427 4.471293 5 7 0 1.117231 11.169757 5.084402 6 7 0 2.151835 10.906612 5.914597 7 7 0 2.699518 12.551015 4.462266 8 7 0 -0.511399 7.358182 6.486238 9 7 0 3.789816 4.281841 11.978543 10 6 0 3.071508 11.759450 5.502998 11 6 0 1.463921 12.145433 4.227277 12 6 0 -0.104885 10.396157 5.145337 13 6 0 -0.064478 9.169028 4.193470 14 6 0 -1.365206 8.319472 4.372190 15 6 0 -1.373796 7.104274 3.433557 16 6 0 -1.499402 7.859327 5.800385 17 6 0 -2.209269 7.235660 8.040559 18 6 0 -0.890957 7.007089 7.765339 19 6 0 2.997859 4.744196 11.268397 20 6 0 0.109675 6.428944 8.681393 21 6 0 -0.108392 6.398424 10.064222 22 6 0 0.832832 5.843572 10.916352 23 6 0 2.017511 5.316126 10.389597 24 6 0 2.251268 5.348868 9.010507 25 6 0 1.300580 5.902548 8.167323 26 6 0 0.062497 9.652371 2.751390 27 6 0 1.188027 9.325417 1.997187 28 6 0 1.313326 9.799620 0.701615 29 6 0 0.353030 10.600211 0.105825 30 6 0 -0.775515 10.932547 0.846862 31 6 0 -0.899207 10.457737 2.141300 32 1 0 4.042626 11.816795 5.974010 33 1 0 0.794360 12.524851 3.468884 34 1 0 0.904584 7.946444 5.320445 35 1 0 -2.219793 8.957079 4.135875 36 1 0 -2.757787 7.022045 8.945777 37 1 0 -1.011560 6.825550 10.485848 38 1 0 0.658251 5.825417 11.985907 39 1 0 3.169974 4.940361 8.605393 40 1 0 1.475388 5.924209 7.098167 41 1 0 1.961319 8.705380 2.430208 42 1 0 0.485546 10.953730 -0.909410 43 1 0 -1.558826 11.555825 0.432527 44 1 0 -0.946234 11.045164 4.900750 45 1 0 -0.210247 10.061465 6.177647 46 1 0 -0.494641 6.482329 3.614681 47 1 0 -2.270420 6.502944 3.599961 48 1 0 -1.365069 7.426689 2.389985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904228 0.000000 3 F 8.727975 5.419683 0.000000 4 O 4.649163 4.244126 4.789961 0.000000 5 N 5.471868 3.865906 5.515400 2.843566 0.000000 6 N 5.993654 5.175367 6.092321 3.092435 1.352358 7 N 7.660607 5.274445 5.430597 4.464442 2.190561 8 N 2.553183 5.243555 7.421307 2.764416 4.375578 9 N 9.348854 12.642897 13.126111 8.980262 10.105210 10 C 7.268994 5.814001 5.996894 4.048288 2.083785 11 C 6.607193 3.969982 5.092216 3.780202 1.344173 12 C 4.096430 3.020894 5.802513 2.419222 1.447666 13 C 4.035576 2.884000 4.879471 1.404478 2.488596 14 C 2.848917 2.997882 5.891248 2.441322 3.846279 15 C 3.717703 3.808971 5.631726 2.953902 5.045657 16 C 1.733256 4.215174 7.178935 2.944301 4.279994 17 C 1.718009 6.318611 9.539278 4.985304 5.939830 18 C 2.539608 6.326724 8.790572 4.077956 5.343037 19 C 8.191605 11.531787 12.233065 7.951267 9.114076 20 C 3.986074 7.607053 9.482226 4.744691 6.035629 21 C 4.704308 8.679846 10.820025 6.054464 7.004740 22 C 6.078622 9.902076 11.610687 6.935288 7.903213 23 C 6.760618 10.171880 11.195963 6.737079 7.951138 24 C 6.292515 9.279609 9.909300 5.591257 7.112178 25 C 4.975494 7.966985 8.981282 4.462836 6.105858 26 C 5.265221 2.373880 3.622785 2.358833 2.976218 27 C 6.429389 3.622419 2.346920 2.646326 3.596873 28 C 7.599754 4.074800 1.344893 4.030585 4.596145 29 C 7.843568 3.614754 2.351570 4.944243 5.068986 30 C 6.923846 2.342252 3.608209 4.795892 4.647097 31 C 5.599975 1.354613 4.065354 3.685075 3.637972 32 H 8.069589 6.888812 6.622559 4.774557 3.125379 33 H 6.765418 3.343804 4.897613 4.260414 2.133173 34 H 4.126958 4.781712 5.735806 0.974274 3.238932 35 H 2.848867 2.275512 6.230796 3.357466 4.114776 36 H 2.453893 7.229381 10.618139 6.047849 6.865093 37 H 4.432345 8.683956 11.343065 6.555793 7.251173 38 H 6.777323 10.756405 12.649792 7.952113 8.740904 39 H 7.114983 9.724761 9.753953 5.780295 7.444226 40 H 4.914959 7.361375 7.989372 3.627593 5.630213 41 H 6.571662 4.511202 2.587079 2.247774 3.718923 42 H 8.877741 4.500886 2.596537 5.987671 6.030877 43 H 7.363201 2.555098 4.506536 5.765311 5.380546 44 H 4.130791 2.333241 6.146497 3.360562 2.075365 45 H 3.541994 3.867947 6.737299 2.709367 2.045897 46 H 4.208323 4.652219 5.517044 2.616013 5.170126 47 H 3.467254 4.384589 6.609521 3.938462 5.954737 48 H 4.613218 3.474675 4.914453 3.348212 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473360 6.432104 0.000000 9 N 9.129185 11.227751 7.624286 0.000000 10 C 1.320055 1.359439 5.759787 9.917826 0.000000 11 C 2.203395 1.321520 5.650006 11.283970 2.088249 12 C 2.438259 3.602037 3.345529 9.962241 3.475048 13 C 3.300533 4.376043 2.955620 9.967324 4.273120 14 C 4.630539 5.868224 2.474321 10.036599 5.726833 15 C 5.748340 6.878743 3.182304 10.375249 6.761211 16 C 4.757155 6.436880 1.302955 8.885036 6.016030 17 C 6.083981 8.071763 2.305144 7.760269 7.402060 18 C 5.281109 7.384911 1.379649 6.862047 6.588190 19 C 8.206967 10.361411 6.482041 1.159860 9.080696 20 C 5.645803 7.873250 2.463316 5.387456 6.876696 21 C 6.530833 8.781836 3.726328 4.831208 7.723803 22 C 7.238211 9.493658 4.871028 3.508704 8.325484 23 C 7.162207 9.377740 5.079527 2.595295 8.155133 24 C 6.362630 8.529850 4.247541 3.509261 7.353296 25 C 5.553383 7.738642 2.868481 4.832016 6.673688 26 C 3.993036 4.275876 4.420605 11.308221 4.589693 27 C 4.333036 4.331940 5.187449 11.481917 4.665054 28 C 5.394785 4.861501 6.538509 12.796405 5.475894 29 C 6.088630 5.318855 7.208859 13.881452 6.153328 30 C 5.852520 5.269387 6.681946 13.747308 6.096144 31 C 4.873203 4.766499 5.351273 12.525971 5.363026 32 H 2.099299 2.151369 6.393806 9.638146 1.080838 33 H 3.231555 2.148748 6.124043 12.220240 3.147835 34 H 3.266688 5.016007 1.926170 8.129216 4.389522 35 H 5.106433 6.101027 3.316517 10.930722 6.141676 36 H 6.955739 8.969590 3.347922 7.718645 8.262954 37 H 6.896265 9.101461 4.065802 5.634874 8.114408 38 H 8.056683 10.295903 5.827848 3.491330 9.113982 39 H 6.623680 8.678069 4.887656 3.492276 7.492297 40 H 5.165536 7.236092 2.525482 5.645531 6.256373 41 H 4.125857 4.411702 4.937677 10.680908 4.472350 42 H 7.024658 6.025604 8.283566 14.883938 6.960989 43 H 6.651584 5.946654 7.440747 14.657056 6.869581 44 H 3.262685 3.968798 4.036916 10.875102 4.124943 45 H 2.522479 4.196084 2.737455 9.113448 3.756092 46 H 5.645152 6.910138 3.002206 9.651575 6.643130 47 H 6.656289 7.875469 3.486572 10.576407 7.732309 48 H 6.074650 6.861045 4.184822 11.331520 6.938796 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346062 1.553554 0.000000 14 C 4.760561 2.549272 1.563835 0.000000 15 C 5.839171 3.921329 2.560272 1.535517 0.000000 16 C 5.443038 2.968042 2.521211 1.506481 2.487521 17 C 7.220756 4.774881 4.810212 3.917145 4.683989 18 C 6.668277 4.355239 4.256207 3.668886 4.359692 19 C 10.329988 8.891768 8.888849 8.909355 9.277179 20 C 7.372339 5.318694 5.261164 4.931390 5.495139 21 C 8.340876 6.338558 6.491834 6.137527 6.787135 22 C 9.211702 7.410126 7.553872 7.333997 7.902582 23 C 9.215210 7.603522 7.587590 7.528084 7.942603 24 C 8.348203 6.779832 6.569638 6.589185 6.879310 25 C 7.384054 5.594662 5.322103 5.229815 5.568211 26 C 3.218321 2.512413 1.526217 2.538100 3.003513 27 C 3.605816 3.567765 2.533156 3.629264 3.682331 28 C 4.237430 4.702536 3.806447 4.778964 4.684978 29 C 4.539621 5.064386 4.351027 5.133807 5.126138 30 C 4.232420 4.383418 3.849073 4.427622 4.658820 31 C 3.575471 3.107889 2.562995 3.125092 3.625034 32 H 3.131900 4.461699 5.200894 6.636395 7.615733 33 H 1.080477 2.854904 3.538951 4.812993 5.838219 34 H 4.374858 2.655331 1.924543 2.488028 3.075811 35 H 4.872752 2.750054 2.166477 1.092111 2.154495 36 H 8.144702 5.732876 5.869231 4.953817 5.683904 37 H 8.578979 6.487862 6.781068 6.303466 7.067087 38 H 10.039325 8.262411 8.510238 8.263376 8.882983 39 H 8.601836 7.243093 6.914360 7.064436 7.216388 40 H 6.851699 5.129242 4.619232 4.608385 4.789548 41 H 3.912906 3.807867 2.725420 3.871174 3.833176 42 H 5.363108 6.108965 5.433881 6.185458 6.093998 43 H 4.887204 5.066493 4.698358 5.102197 5.371845 44 H 2.733680 1.090367 2.190348 2.807901 4.226828 45 H 3.309034 1.090314 2.180516 2.761909 4.198673 46 H 6.023454 4.220530 2.781797 2.169516 1.092033 47 H 6.795331 4.715384 3.510903 2.171526 1.092348 48 H 5.800464 4.242378 2.824862 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613660 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716933 3.034775 2.503546 3.719583 1.400250 22 C 5.972914 4.411629 3.775461 2.453549 2.420880 23 C 6.316440 5.202716 4.266763 1.435435 2.792161 24 C 5.538485 4.939349 3.764799 2.453792 2.421013 25 C 4.155873 3.756633 2.486852 3.720107 1.399863 26 C 3.866641 6.243135 5.748590 10.258945 6.749641 27 C 4.882213 7.240928 6.555028 10.498495 7.364170 28 C 6.137885 8.534792 7.909064 11.834350 8.745690 29 C 6.585739 8.991417 8.551385 12.879869 9.539343 30 C 5.874188 8.214129 7.955368 12.694189 9.079972 31 C 4.527789 6.848306 6.598246 11.451444 7.747376 32 H 6.812179 8.021447 7.119156 8.896276 7.199095 33 H 5.697750 7.609044 7.193436 11.235052 8.049791 34 H 2.452974 4.195273 3.175510 7.072081 3.772355 35 H 2.120051 4.267312 4.329120 9.790053 5.699090 36 H 3.489708 1.079779 2.208781 6.611400 2.940069 37 H 4.822888 2.753567 2.729225 4.584742 2.161139 38 H 6.859514 5.077127 4.648611 2.675374 3.403673 39 H 6.179928 5.875686 4.633380 2.675760 3.403981 40 H 3.778663 4.023021 2.686510 4.593601 2.150938 41 H 4.904130 7.143523 6.283573 9.740584 6.905655 42 H 7.650928 10.059225 9.629227 13.898525 10.611243 43 H 6.517785 8.773201 8.654893 13.585939 9.854572 44 H 3.356321 5.095682 4.951260 9.788002 6.059512 45 H 2.579468 3.930865 3.509037 8.030008 4.423381 46 H 2.771818 4.805815 4.202429 8.590578 5.102904 47 H 2.697427 4.501059 4.416725 9.468520 5.611710 48 H 3.440356 5.716481 5.412511 10.249737 6.538516 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005929 9.042510 8.998184 7.904897 6.702712 27 C 8.679000 9.581279 9.337826 8.132040 7.056859 28 C 10.062198 10.964581 10.698345 9.472413 8.421646 29 C 10.818392 11.820462 11.681097 10.510626 9.378359 30 C 10.293836 11.396451 11.419675 10.343306 9.121415 31 C 8.937343 10.064393 10.147798 9.122063 7.867767 32 H 7.957357 8.391002 8.115245 7.366366 6.878063 33 H 9.046909 10.005287 10.067676 9.182968 8.135507 34 H 5.091749 5.978411 5.818375 4.709301 3.526902 35 H 6.793381 8.061471 8.385721 7.534693 6.162447 36 H 2.942637 4.261984 5.272404 5.281509 4.281309 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239170 9.026521 8.651132 7.392603 6.419262 42 H 11.896393 12.887318 12.719947 11.529831 10.419491 43 H 11.021438 12.176225 12.282804 11.252771 9.998140 44 H 6.996829 8.149178 8.469539 7.717636 6.493471 45 H 5.341695 6.429149 6.724706 6.024344 4.851597 46 H 6.461642 7.448799 7.319182 6.159520 4.928033 47 H 6.817035 7.974618 8.117515 7.145038 5.828663 48 H 7.844137 8.946283 8.938127 7.824739 6.542654 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559806 5.492797 6.270265 7.037669 7.091123 33 H 3.049846 3.543620 3.918417 3.899895 3.446004 34 H 3.196770 3.609147 4.993487 5.876984 5.634935 35 H 2.758456 4.040160 4.998695 5.055750 4.099515 36 H 7.296784 8.316121 9.604951 10.031212 9.209444 37 H 8.304599 9.118381 10.487202 11.129018 10.480134 38 H 10.013831 10.597414 11.981597 12.807348 12.337617 39 H 8.131962 8.174669 9.461989 10.593004 10.567307 40 H 5.898299 6.137653 7.480705 8.486314 8.320387 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162204 1.083386 44 H 2.752664 3.992902 4.928461 4.987722 4.059044 45 H 3.461356 4.469136 5.690058 6.121646 5.430984 46 H 3.332393 3.678424 4.770652 5.476090 5.248253 47 H 4.010171 4.743004 5.666720 5.989914 5.425466 48 H 2.668749 3.205894 3.956665 4.270889 3.875545 31 32 33 34 35 31 C 0.000000 32 H 6.399876 0.000000 33 H 2.983891 4.162719 0.000000 34 H 4.434773 5.025343 4.939862 0.000000 35 H 2.823872 7.125630 4.717944 3.490891 0.000000 36 H 7.845967 8.835533 8.537856 5.235505 5.212384 37 H 9.101477 8.415107 9.218523 5.622224 6.806276 38 H 10.990921 9.137479 10.837003 6.999130 8.928239 39 H 9.422535 7.414246 9.463179 4.995940 8.072187 40 H 7.124753 6.525106 7.563331 2.752372 5.623863 41 H 3.367021 5.154734 4.126621 3.169565 4.522648 42 H 3.386795 7.796100 4.661893 6.930400 6.063033 43 H 2.135603 7.883680 3.961813 6.556505 4.572214 44 H 2.821674 5.161010 2.696179 3.633694 2.562632 45 H 4.113854 4.605387 3.796697 2.539873 3.070305 46 H 4.258920 7.389842 6.180199 2.647847 3.061402 47 H 4.432641 8.586482 6.758212 3.889011 2.512479 48 H 3.076707 7.833354 5.640782 3.742869 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.726904 2.457379 0.000000 39 H 6.291869 4.957346 4.303482 0.000000 40 H 4.747491 4.298106 4.956559 2.472106 0.000000 41 H 8.219259 8.790058 10.064967 7.332743 5.455354 42 H 11.095137 12.212088 13.878711 11.571440 9.507742 43 H 9.719470 11.124040 13.085625 11.529165 9.238631 44 H 5.985771 7.000195 8.945366 8.242339 6.075942 45 H 4.836380 5.447370 7.241151 6.598905 4.561316 46 H 5.816676 6.899127 8.475737 6.380774 4.040691 47 H 5.393028 7.007442 8.908437 7.556051 5.157854 48 H 6.714299 8.125844 9.936781 8.085774 5.700230 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475715 5.984673 4.538839 0.000000 45 H 4.538498 7.176813 6.087543 1.771950 0.000000 46 H 3.518049 6.435961 6.082677 4.762077 4.411337 47 H 4.911889 6.909361 6.005881 4.906861 4.853025 48 H 3.563919 5.172117 4.573724 4.424107 4.756264 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319098 0.0729730 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763724648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4339162108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000013 0.000005 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3641 3505. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3082 1615. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000005 0.000001888 0.000001243 2 9 0.000000432 0.000001856 0.000001285 3 9 -0.000001531 -0.000000563 -0.000000729 4 8 -0.000000431 -0.000000348 -0.000000305 5 7 0.000001499 -0.000000342 -0.000000004 6 7 0.000001861 -0.000001383 -0.000000402 7 7 0.000002066 -0.000001285 -0.000000302 8 7 -0.000000455 0.000000569 0.000000396 9 7 -0.000000119 -0.000003033 -0.000002046 10 6 0.000002036 -0.000001789 -0.000000727 11 6 0.000001865 -0.000000434 0.000000107 12 6 0.000000945 0.000000206 0.000000453 13 6 -0.000000137 0.000000540 0.000000229 14 6 -0.000000595 0.000001274 0.000000615 15 6 -0.000001682 0.000001410 0.000000496 16 6 -0.000000138 0.000001061 0.000000623 17 6 0.000000217 0.000001097 0.000000791 18 6 0.000000014 0.000000487 0.000000155 19 6 0.000000148 -0.000002724 -0.000001299 20 6 -0.000000056 -0.000000245 -0.000000183 21 6 0.000000434 -0.000000432 -0.000000204 22 6 0.000000338 -0.000001033 -0.000000462 23 6 -0.000000155 -0.000001657 -0.000001197 24 6 -0.000000561 -0.000001688 -0.000001417 25 6 -0.000000585 -0.000000915 -0.000000775 26 6 -0.000000374 0.000000494 0.000000324 27 6 -0.000000782 -0.000000076 -0.000000389 28 6 -0.000001196 0.000000066 -0.000000112 29 6 -0.000000802 0.000000732 0.000000279 30 6 -0.000000204 0.000001414 0.000000653 31 6 -0.000000210 0.000001269 0.000000800 32 1 0.000002295 -0.000002451 -0.000001046 33 1 0.000001704 0.000000019 0.000000440 34 1 -0.000000403 -0.000000367 -0.000000295 35 1 -0.000000253 0.000001792 0.000001076 36 1 0.000000428 0.000001422 0.000000978 37 1 0.000000950 0.000000090 0.000000305 38 1 0.000000901 -0.000001154 -0.000000494 39 1 -0.000000978 -0.000002238 -0.000001616 40 1 -0.000000996 -0.000000966 -0.000000758 41 1 -0.000001097 -0.000000617 -0.000000631 42 1 -0.000000995 0.000000822 0.000000320 43 1 -0.000000074 0.000001940 0.000001201 44 1 0.000001391 0.000000848 0.000000880 45 1 0.000001268 0.000000278 0.000000437 46 1 -0.000002028 0.000000749 0.000000034 47 1 -0.000002036 0.000001910 0.000000740 48 1 -0.000001912 0.000001508 0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003033 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000494 RMS 0.000000115 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 DE= 0.00D+00 DEPred=-5.86D-11 R= 0.00D+00 Trust test= 0.00D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 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 0.00039 0.00053 0.00255 0.00362 Eigenvalues --- 0.00616 0.00704 0.01028 0.01140 0.01271 Eigenvalues --- 0.01369 0.01613 0.01701 0.01861 0.01946 Eigenvalues --- 0.02032 0.02065 0.02098 0.02131 0.02155 Eigenvalues --- 0.02186 0.02191 0.02209 0.02231 0.02244 Eigenvalues --- 0.02256 0.02264 0.02292 0.02346 0.02436 Eigenvalues --- 0.02525 0.02777 0.03794 0.04215 0.04438 Eigenvalues --- 0.04575 0.04768 0.05300 0.05432 0.05576 Eigenvalues --- 0.05680 0.05780 0.06363 0.06792 0.07157 Eigenvalues --- 0.07792 0.08040 0.09022 0.09460 0.11050 Eigenvalues --- 0.11883 0.13796 0.14507 0.14949 0.15566 Eigenvalues --- 0.15714 0.15889 0.15957 0.15985 0.16004 Eigenvalues --- 0.16009 0.16036 0.16093 0.16142 0.17164 Eigenvalues --- 0.17468 0.18521 0.19631 0.20278 0.20820 Eigenvalues --- 0.21970 0.22119 0.22343 0.22884 0.23028 Eigenvalues --- 0.23323 0.23577 0.24327 0.24785 0.24870 Eigenvalues --- 0.24996 0.25210 0.25786 0.26056 0.27186 Eigenvalues --- 0.28083 0.29259 0.29561 0.31030 0.31346 Eigenvalues --- 0.32824 0.33386 0.33641 0.34330 0.34539 Eigenvalues --- 0.34671 0.34828 0.35181 0.35261 0.35374 Eigenvalues --- 0.35480 0.35532 0.35565 0.35682 0.35814 Eigenvalues --- 0.35893 0.36073 0.36303 0.36960 0.38242 Eigenvalues --- 0.38768 0.39399 0.40090 0.41172 0.42800 Eigenvalues --- 0.43121 0.44403 0.44648 0.45385 0.45866 Eigenvalues --- 0.46003 0.46895 0.47169 0.47271 0.47657 Eigenvalues --- 0.48701 0.49458 0.50485 0.51478 0.52518 Eigenvalues --- 0.53278 0.54812 0.55786 0.59114 0.59589 Eigenvalues --- 0.64577 0.96292 1.27279 Eigenvalue 1 is 1.82D-13 Eigenvector: D14 D15 D16 D17 D18 1 0.36343 0.35266 0.31978 0.30953 0.29877 D19 D66 D68 D84 D65 1 0.26588 -0.13789 -0.12744 0.12502 -0.12028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-1.06655393D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.40445 0.19068 0.01348 0.18792 0.20347 Iteration 1 RMS(Cart)= 0.00009488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 -0.00001 -0.00001 2.54147 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65407 R6 1.84111 0.00000 0.00000 -0.00001 -0.00001 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 -0.00001 -0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 -0.00001 -0.00001 2.49730 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00001 0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 -0.00001 -0.00001 2.25551 A6 1.78838 0.00000 0.00000 0.00000 -0.00001 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 -0.00001 -0.00001 1.95765 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00001 0.00000 1.95450 A16 1.90063 0.00000 0.00000 -0.00001 -0.00001 1.90063 A17 1.86029 0.00000 0.00000 0.00001 0.00001 1.86030 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 -0.00002 -0.00002 1.91786 A20 1.89709 0.00000 0.00000 0.00001 0.00001 1.89710 A21 1.91353 0.00000 0.00000 0.00001 0.00001 1.91354 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86964 0.00000 0.00000 -0.00001 -0.00001 1.86963 A24 1.91500 0.00000 0.00000 0.00001 0.00001 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 -0.00001 -0.00001 1.94412 A28 1.92663 0.00000 0.00000 -0.00001 -0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 -0.00002 -0.00002 1.92284 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00002 0.00002 1.92879 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00001 0.00001 1.98479 A40 2.14640 0.00000 0.00000 0.00000 -0.00001 2.14639 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15191 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00001 0.00001 2.10974 A44 2.24729 0.00000 0.00000 -0.00001 -0.00001 2.24729 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11336 0.00000 0.00000 -0.00001 -0.00001 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00001 0.00001 2.07940 A51 2.10630 0.00000 0.00000 -0.00001 -0.00001 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09184 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00003 -0.00003 3.14147 A85 3.14189 0.00000 0.00000 0.00003 0.00003 3.14192 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 -0.00001 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 -0.00002 -0.00003 1.26445 D6 -0.84895 0.00000 0.00000 -0.00003 -0.00004 -0.84899 D7 -2.94999 0.00000 0.00000 -0.00002 -0.00003 -2.95002 D8 0.00508 0.00000 0.00000 0.00001 0.00001 0.00509 D9 3.08667 0.00000 0.00000 -0.00003 -0.00003 3.08664 D10 -0.00608 0.00000 0.00000 -0.00001 -0.00001 -0.00610 D11 -3.14014 0.00000 0.00000 -0.00001 -0.00001 -3.14015 D12 -3.08132 0.00000 0.00000 0.00003 0.00004 -3.08128 D13 0.06781 0.00000 0.00000 0.00004 0.00004 0.06785 D14 -1.58258 0.00000 0.00000 0.00015 0.00016 -1.58243 D15 2.55898 0.00000 0.00001 0.00015 0.00016 2.55914 D16 0.51528 0.00000 0.00000 0.00014 0.00014 0.51542 D17 1.48602 0.00000 0.00000 0.00010 0.00010 1.48612 D18 -0.65561 0.00000 0.00000 0.00010 0.00010 -0.65550 D19 -2.69931 0.00000 0.00000 0.00009 0.00009 -2.69922 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00263 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00001 0.00001 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 -0.00001 -0.00001 -3.13631 D30 0.95273 0.00000 0.00000 0.00002 0.00003 0.95275 D31 3.07486 0.00000 0.00000 0.00002 0.00003 3.07488 D32 -1.09202 0.00000 0.00000 0.00003 0.00003 -1.09199 D33 3.07681 0.00000 0.00000 0.00002 0.00002 3.07684 D34 -1.08424 0.00000 0.00000 0.00002 0.00002 -1.08422 D35 1.03207 0.00000 0.00000 0.00002 0.00003 1.03210 D36 -1.11122 0.00000 0.00000 0.00002 0.00002 -1.11120 D37 1.01091 0.00000 0.00000 0.00002 0.00002 1.01093 D38 3.12722 0.00000 0.00000 0.00002 0.00003 3.12725 D39 -1.04233 0.00000 0.00001 0.00002 0.00003 -1.04230 D40 1.08946 0.00000 0.00001 0.00002 0.00002 1.08948 D41 -3.13060 0.00000 0.00001 0.00002 0.00003 -3.13057 D42 3.12830 0.00000 0.00001 0.00001 0.00002 3.12831 D43 -1.02310 0.00000 0.00001 0.00000 0.00001 -1.02309 D44 1.04003 0.00000 0.00001 0.00001 0.00001 1.04004 D45 1.02373 0.00000 0.00001 0.00001 0.00001 1.02374 D46 -3.12767 0.00000 0.00001 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00001 0.00000 0.00001 -1.06453 D48 -0.02879 0.00000 0.00000 -0.00001 -0.00001 -0.02880 D49 -3.13850 0.00000 0.00000 -0.00002 -0.00002 -3.13852 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 -0.00002 -0.00002 -1.06627 D52 -2.13104 0.00000 0.00000 0.00001 0.00001 -2.13104 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04243 D54 1.00705 0.00000 0.00000 -0.00001 -0.00001 1.00704 D55 3.10352 0.00000 0.00000 -0.00002 -0.00002 3.10350 D56 -1.08916 0.00000 0.00000 -0.00001 -0.00001 -1.08917 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 -0.00001 -0.00001 0.96492 D59 3.05544 0.00000 0.00000 0.00001 0.00001 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 -0.00001 -0.00001 -1.10171 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36968 0.00000 0.00001 -0.00006 -0.00005 2.36963 D64 -0.78751 0.00000 0.00001 -0.00006 -0.00005 -0.78756 D65 -1.76456 0.00000 0.00001 -0.00008 -0.00007 -1.76463 D66 1.36144 0.00000 0.00001 -0.00008 -0.00007 1.36137 D67 0.30965 0.00000 0.00001 -0.00007 -0.00006 0.30959 D68 -2.84753 0.00000 0.00001 -0.00007 -0.00006 -2.84760 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00001 0.00001 3.13765 D71 3.10445 0.00000 0.00000 0.00001 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00002 0.00002 -0.02642 D73 2.83196 0.00000 0.00000 0.00002 0.00002 2.83198 D74 -0.30741 0.00000 -0.00001 0.00003 0.00002 -0.30739 D75 -0.32082 0.00000 -0.00001 0.00000 0.00000 -0.32082 D76 2.82299 0.00000 -0.00001 0.00001 0.00000 2.82299 D77 3.13259 0.00000 0.00000 -0.00003 -0.00003 3.13257 D78 -0.02753 0.00000 0.00000 -0.00001 -0.00001 -0.02754 D79 -0.01120 0.00000 0.00000 -0.00003 -0.00003 -0.01124 D80 3.11186 0.00000 0.00000 -0.00001 -0.00001 3.11184 D81 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13623 D82 -0.00116 0.00000 0.00000 0.00004 0.00004 -0.00112 D83 0.00753 0.00000 0.00000 0.00001 0.00001 0.00754 D84 -3.14058 0.00000 0.00000 0.00005 0.00005 -3.14053 D85 0.00728 0.00000 0.00000 0.00003 0.00002 0.00730 D86 3.13921 0.00000 0.00000 0.00002 0.00002 3.13923 D87 -3.11603 0.00000 0.00000 0.00001 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00001 0.00002 3.13799 D90 0.00040 0.00000 0.00000 0.00000 0.00001 0.00040 D91 0.00602 0.00000 0.00000 0.00002 0.00002 0.00604 D92 -3.13155 0.00000 0.00000 0.00001 0.00001 -3.13155 D93 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D94 0.00318 0.00000 0.00000 -0.00003 -0.00003 0.00315 D95 -0.00401 0.00000 0.00000 -0.00003 -0.00003 -0.00404 D96 3.14075 0.00000 0.00000 -0.00002 -0.00002 3.14073 D97 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D98 -3.13507 0.00000 0.00000 -0.00002 -0.00002 -3.13508 D99 3.13840 0.00000 0.00000 0.00001 0.00001 3.13841 D100 0.00335 0.00000 0.00000 -0.00003 -0.00002 0.00332 D101 -3.10966 0.00000 0.00000 -0.00002 -0.00001 -3.10967 D102 0.02721 0.00000 0.00000 -0.00002 -0.00002 0.02719 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00002 0.00002 -0.02212 D106 3.10872 0.00000 0.00000 0.00002 0.00002 3.10874 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13916 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00001 0.00001 3.14023 D117 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 -0.00001 -0.00001 3.13175 D122 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00070 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -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 0.000534 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-5.236096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992865 7.927789 6.677309 2 9 0 -2.006967 10.812324 2.835632 3 9 0 2.412137 9.469360 -0.000018 4 8 0 1.073005 8.393463 4.471306 5 7 0 1.117197 11.169831 5.084377 6 7 0 2.151891 10.906615 5.914435 7 7 0 2.699401 12.551159 4.462194 8 7 0 -0.511368 7.358187 6.486251 9 7 0 3.789655 4.281582 11.978569 10 6 0 3.071509 11.759504 5.502815 11 6 0 1.463789 12.145585 4.227298 12 6 0 -0.104888 10.396192 5.145341 13 6 0 -0.064461 9.169052 4.193485 14 6 0 -1.365173 8.319472 4.372205 15 6 0 -1.373706 7.104258 3.433590 16 6 0 -1.499366 7.859350 5.800407 17 6 0 -2.209233 7.235729 8.040590 18 6 0 -0.890929 7.007121 7.765359 19 6 0 2.997766 4.744021 11.268404 20 6 0 0.109684 6.428944 8.681409 21 6 0 -0.108389 6.398434 10.064238 22 6 0 0.832801 5.843523 10.916362 23 6 0 2.017463 5.316033 10.389604 24 6 0 2.251239 5.348799 9.010517 25 6 0 1.300576 5.902516 8.167334 26 6 0 0.062514 9.652380 2.751403 27 6 0 1.188051 9.325433 1.997212 28 6 0 1.313342 9.799611 0.701628 29 6 0 0.353024 10.600165 0.105820 30 6 0 -0.775530 10.932489 0.846849 31 6 0 -0.899207 10.457711 2.141298 32 1 0 4.042676 11.816819 5.973727 33 1 0 0.794147 12.525065 3.469007 34 1 0 0.904627 7.946506 5.320468 35 1 0 -2.219780 8.957046 4.135870 36 1 0 -2.757742 7.022139 8.945820 37 1 0 -1.011543 6.825597 10.485860 38 1 0 0.658208 5.825354 11.985917 39 1 0 3.169939 4.940272 8.605404 40 1 0 1.475401 5.924210 7.098180 41 1 0 1.961357 8.705426 2.430250 42 1 0 0.485529 10.953660 -0.909424 43 1 0 -1.558859 11.555734 0.432498 44 1 0 -0.946261 11.045173 4.900760 45 1 0 -0.210224 10.061489 6.177651 46 1 0 -0.494525 6.482359 3.614748 47 1 0 -2.270303 6.502888 3.599996 48 1 0 -1.364972 7.426639 2.390006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904184 0.000000 3 F 8.727954 5.419681 0.000000 4 O 4.649151 4.244119 4.789945 0.000000 5 N 5.471826 3.865885 5.515392 2.843594 0.000000 6 N 5.993655 5.175328 6.092141 3.092337 1.352357 7 N 7.660560 5.274386 5.430593 4.464491 2.190559 8 N 2.553190 5.243558 7.421295 2.764424 4.375626 9 N 9.348837 12.642970 13.126201 8.980353 10.105438 10 C 7.268982 5.813943 5.996724 4.048241 2.083780 11 C 6.607126 3.969945 5.092322 3.780300 1.344175 12 C 4.096383 3.020898 5.802512 2.419231 1.447662 13 C 4.035550 2.883996 4.879466 1.404476 2.488598 14 C 2.848912 2.997877 5.891235 2.441313 3.846284 15 C 3.717740 3.808980 5.631694 2.953862 5.045650 16 C 1.733257 4.215164 7.178922 2.944296 4.279999 17 C 1.718011 6.318586 9.539264 4.985301 5.939822 18 C 2.539610 6.326714 8.790560 4.077961 5.343069 19 C 8.191593 11.531838 12.233116 7.951331 9.114261 20 C 3.986072 7.607059 9.482226 4.744712 6.035705 21 C 4.704298 8.679848 10.820023 6.054479 7.004806 22 C 6.078606 9.902094 11.610700 6.935318 7.903321 23 C 6.760606 10.171909 11.195988 6.737123 7.951280 24 C 6.292510 9.279636 9.909322 5.591302 7.112316 25 C 4.975494 7.967001 8.981291 4.462872 6.105969 26 C 5.265196 2.373882 3.622782 2.358820 2.976203 27 C 6.429368 3.622421 2.346920 2.646307 3.596862 28 C 7.599730 4.074802 1.344888 4.030569 4.596136 29 C 7.843534 3.614753 2.351567 4.944226 5.068975 30 C 6.923803 2.342249 3.608206 4.795875 4.647084 31 C 5.599937 1.354615 4.065351 3.685061 3.637955 32 H 8.069598 6.888747 6.622300 4.774471 3.125374 33 H 6.765324 3.343783 4.897894 4.260575 2.133177 34 H 4.126962 4.781705 5.735786 0.974268 3.238943 35 H 2.848849 2.275514 6.230786 3.357466 4.114791 36 H 2.453901 7.229354 10.618124 6.047845 6.865074 37 H 4.432327 8.683942 11.343047 6.555792 7.251201 38 H 6.777307 10.756428 12.649810 7.952145 8.741015 39 H 7.114982 9.724794 9.753983 5.780348 7.444379 40 H 4.914963 7.361377 7.989367 3.627617 5.630298 41 H 6.571647 4.511202 2.587083 2.247755 3.718910 42 H 8.877705 4.500884 2.596533 5.987654 6.030870 43 H 7.363153 2.555095 4.506532 5.765296 5.380537 44 H 4.130714 2.333253 6.146515 3.360570 2.075359 45 H 3.541952 3.867961 6.737284 2.709354 2.045902 46 H 4.208355 4.652214 5.517009 2.615944 5.170092 47 H 3.467318 4.384613 6.609486 3.938422 5.954737 48 H 4.613258 3.474709 4.914416 3.348178 5.237584 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473395 6.432169 0.000000 9 N 9.129460 11.228109 7.624293 0.000000 10 C 1.320056 1.359439 5.759839 9.918187 0.000000 11 C 2.203398 1.321516 5.650070 11.284254 2.088245 12 C 2.438255 3.602028 3.345556 9.962375 3.475040 13 C 3.300456 4.376046 2.955628 9.967402 4.273066 14 C 4.630499 5.868222 2.474317 10.036611 5.726800 15 C 5.748248 6.878732 3.182271 10.375184 6.761135 16 C 4.757154 6.436889 1.302954 8.885035 6.016034 17 C 6.084023 8.071765 2.305149 7.760239 7.402099 18 C 5.281167 7.384966 1.379649 6.862038 6.588259 19 C 8.207195 10.361704 6.482042 1.159859 9.080994 20 C 5.645909 7.873368 2.463314 5.387449 6.876826 21 C 6.530959 8.781948 3.726326 4.831198 7.723950 22 C 7.238382 9.493833 4.871024 3.508693 8.325691 23 C 7.162389 9.377968 5.079522 2.595296 8.155368 24 C 6.362776 8.530069 4.247536 3.509274 7.353499 25 C 5.553494 7.738813 2.868476 4.832024 6.673842 26 C 3.992915 4.275851 4.420605 11.308299 4.589585 27 C 4.332870 4.331930 5.187442 11.481997 4.664908 28 C 5.394625 4.861485 6.538500 12.796490 5.475740 29 C 6.088501 5.318821 7.208848 13.881537 6.153193 30 C 5.852426 5.269341 6.681936 13.747387 6.096038 31 C 4.873118 4.766452 5.351269 12.526048 5.362933 32 H 2.099298 2.151366 6.393856 9.638565 1.080837 33 H 3.231558 2.148742 6.124113 12.220504 3.147830 34 H 3.266606 5.016042 1.926191 8.129290 4.389485 35 H 5.106430 6.101023 3.316522 10.930745 6.141665 36 H 6.955785 8.969580 3.347925 7.718589 8.262994 37 H 6.896373 9.101523 4.065796 5.634864 8.114523 38 H 8.056872 10.296083 5.827848 3.491309 9.114207 39 H 6.623819 8.678317 4.887652 3.492301 7.492507 40 H 5.165584 7.236232 2.525470 5.645546 6.256469 41 H 4.125662 4.411708 4.937668 10.680986 4.472190 42 H 7.024531 6.025572 8.283553 14.884026 6.960854 43 H 6.651515 5.946604 7.440737 14.657136 6.869493 44 H 3.262711 3.968776 4.036928 10.875222 4.124950 45 H 2.522521 4.196089 2.737474 9.113562 3.756119 46 H 5.645009 6.910113 3.002148 9.651483 6.643015 47 H 6.656218 7.875463 3.486525 10.576283 7.732249 48 H 6.074550 6.861034 4.184800 11.331465 6.938707 11 12 13 14 15 11 C 0.000000 12 C 2.522681 0.000000 13 C 3.346107 1.553556 0.000000 14 C 4.760584 2.549279 1.563835 0.000000 15 C 5.839206 3.921329 2.560262 1.535518 0.000000 16 C 5.443048 2.968039 2.521205 1.506479 2.487524 17 C 7.220731 4.774858 4.810198 3.917140 4.683998 18 C 6.668311 4.355245 4.256205 3.668878 4.359671 19 C 10.330218 8.891873 8.888904 8.909357 9.277111 20 C 7.372427 5.318729 5.261177 4.931383 5.495098 21 C 8.340944 6.338583 6.491841 6.137518 6.787098 22 C 9.211824 7.410178 7.553893 7.333989 7.902531 23 C 9.215386 7.603597 7.587625 7.528078 7.942538 24 C 8.348387 6.779905 6.569673 6.589179 6.879243 25 C 7.384201 5.594720 5.322129 5.229808 5.568150 26 C 3.218370 2.512412 1.526213 2.538096 3.003503 27 C 3.605908 3.567762 2.533151 3.629256 3.682309 28 C 4.237520 4.702538 3.806443 4.778952 4.684951 29 C 4.539681 5.064391 4.351020 5.133790 5.126111 30 C 4.232444 4.383424 3.849064 4.427603 4.658798 31 C 3.575481 3.107893 2.562989 3.125081 3.625026 32 H 3.131895 4.461691 5.200818 6.636350 7.615624 33 H 1.080477 2.854901 3.539054 4.813050 5.838322 34 H 4.374922 2.655326 1.924537 2.488031 3.075791 35 H 4.872763 2.750081 2.166487 1.092112 2.154499 36 H 8.144659 5.732845 5.869215 4.953814 5.683923 37 H 8.578994 6.487860 6.781057 6.303451 7.067059 38 H 10.039444 8.262467 8.510262 8.263371 8.882937 39 H 8.602051 7.243175 6.914402 7.064432 7.216315 40 H 6.851832 5.129281 4.619246 4.608371 4.789483 41 H 3.913010 3.807857 2.725415 3.871169 3.833155 42 H 5.363170 6.108972 5.433875 6.185439 6.093967 43 H 4.887210 5.066503 4.698350 5.102176 5.371823 44 H 2.733641 1.090370 2.190352 2.807901 4.226833 45 H 3.309025 1.090315 2.180505 2.761913 4.198664 46 H 6.023482 4.220500 2.781764 2.169505 1.092032 47 H 6.795364 4.715393 3.510897 2.171530 1.092347 48 H 5.800515 4.242396 2.824866 2.173997 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431303 0.000000 18 C 2.226550 1.365994 0.000000 19 C 7.734886 6.613639 5.702183 0.000000 20 C 3.596565 2.537504 1.474674 4.227590 0.000000 21 C 4.716922 3.034758 2.503540 3.719583 1.400251 22 C 5.972902 4.411606 3.775450 2.453551 2.420873 23 C 6.316429 5.202697 4.266753 1.435438 2.792153 24 C 5.538476 4.939340 3.764794 2.453795 2.421009 25 C 4.155865 3.756631 2.486851 3.720107 1.399865 26 C 3.866633 6.243118 5.748582 10.258995 6.749647 27 C 4.882202 7.240912 6.555017 10.498542 7.364171 28 C 6.137873 8.534775 7.909052 11.834400 8.745690 29 C 6.585722 8.991394 8.551369 12.879920 9.539341 30 C 5.874168 8.214100 7.955350 12.694238 9.079970 31 C 4.527775 6.848282 6.598234 11.451493 7.747378 32 H 6.812183 8.021513 7.119241 8.896623 7.199247 33 H 5.697766 7.608991 7.193457 11.235265 8.049865 34 H 2.452982 4.195282 3.175525 7.072134 3.772381 35 H 2.120051 4.267304 4.329116 9.790067 5.699091 36 H 3.489707 1.079780 2.208779 6.611360 2.940055 37 H 4.822872 2.753546 2.729217 4.584746 2.161140 38 H 6.859505 5.077104 4.648603 2.675376 3.403670 39 H 6.179922 5.875681 4.633378 2.675767 3.403980 40 H 3.778654 4.023027 2.686511 4.593604 2.150942 41 H 4.904122 7.143511 6.283563 9.740628 6.905654 42 H 7.650908 10.059200 9.629209 13.898577 10.611240 43 H 6.517763 8.773169 8.654875 13.585990 9.854570 44 H 3.356302 5.095635 4.951248 9.788093 6.059530 45 H 2.579461 3.930839 3.509037 8.030095 4.423407 46 H 2.771807 4.805816 4.202391 8.590481 5.102841 47 H 2.697431 4.501073 4.416692 9.468402 5.611646 48 H 3.440368 5.716496 5.412498 10.249677 6.538483 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407634 1.399694 0.000000 24 C 2.789249 2.426719 1.399145 0.000000 25 C 2.414407 2.789166 2.407566 1.386118 0.000000 26 C 8.005930 9.042526 8.998213 7.904925 6.702729 27 C 8.678997 9.581290 9.337850 8.132062 7.056871 28 C 10.062196 10.964595 10.698371 9.472434 8.421655 29 C 10.818388 11.820475 11.681122 10.510646 9.378366 30 C 10.293832 11.396464 11.419700 10.343326 9.121422 31 C 8.937342 10.064408 10.147825 9.122086 7.867779 32 H 7.957545 8.391257 8.115520 7.366588 6.878227 33 H 9.046947 10.005378 10.067836 9.183151 8.135657 34 H 5.091766 5.978438 5.818413 4.709343 3.526941 35 H 6.793380 8.061473 8.385726 7.534696 6.162448 36 H 2.942607 4.261944 5.272370 5.281491 4.281301 37 H 1.084399 2.133403 3.385694 3.873412 3.401990 38 H 2.146845 1.083864 2.157590 3.408498 3.873005 39 H 3.873225 3.408607 2.157028 1.083983 2.147636 40 H 3.395700 3.872719 3.390749 2.142441 1.083570 41 H 8.239165 9.026529 8.651153 7.392624 6.419273 42 H 11.896390 12.887332 12.719973 11.529850 10.419496 43 H 11.021435 12.176239 12.282830 11.252791 9.998146 44 H 6.996837 8.149215 8.469600 7.717694 6.493513 45 H 5.341714 6.429193 6.724767 6.024399 4.851640 46 H 6.461584 7.448723 7.319090 6.159424 4.927945 47 H 6.816979 7.974536 8.117409 7.144928 5.828567 48 H 7.844109 8.946240 8.938070 7.824677 6.542600 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405790 1.385309 0.000000 29 C 2.825208 2.428904 1.384949 0.000000 30 C 2.443015 2.785967 2.380733 1.390395 0.000000 31 C 1.394881 2.378962 2.720500 2.394065 1.384308 32 H 5.559664 5.492591 6.270042 7.037479 7.090982 33 H 3.050010 3.543866 3.918680 3.900110 3.446143 34 H 3.196757 3.609127 4.993468 5.876965 5.634917 35 H 2.758460 4.040158 4.998688 5.055735 4.099499 36 H 7.296767 8.316105 9.604935 10.031188 9.209415 37 H 8.304584 9.118363 10.487185 11.129000 10.480114 38 H 10.013851 10.597429 11.981615 12.807367 12.337636 39 H 8.131997 8.174699 9.462019 10.593031 10.567334 40 H 5.898303 6.137651 7.480700 8.486306 8.320378 41 H 2.146035 1.081634 2.145995 3.402902 3.867495 42 H 3.908188 3.404879 2.147695 1.083161 2.162225 43 H 3.410121 3.868861 3.377267 2.162204 1.083386 44 H 2.752677 3.992917 4.928482 4.987747 4.059068 45 H 3.461348 4.469118 5.690049 6.121646 5.430990 46 H 3.332370 3.678390 4.770619 5.476060 5.248226 47 H 4.010167 4.742983 5.666694 5.989890 5.425451 48 H 2.668753 3.205875 3.956637 4.270864 3.875533 31 32 33 34 35 31 C 0.000000 32 H 6.399758 0.000000 33 H 2.983993 4.162713 0.000000 34 H 4.434759 5.025278 4.939972 0.000000 35 H 2.823866 7.125614 4.717968 3.490901 0.000000 36 H 7.845943 8.835608 8.537775 5.235511 5.212378 37 H 9.101460 8.415270 9.218497 5.622226 6.806268 38 H 10.990941 9.137762 10.837083 6.999158 8.928245 39 H 9.422565 7.414464 9.463406 4.995987 8.072192 40 H 7.124751 6.525192 7.563485 2.752404 5.623855 41 H 3.367020 5.154502 4.126868 3.169542 4.522650 42 H 3.386794 7.795904 4.662105 6.930381 6.063016 43 H 2.135602 7.883564 3.961897 6.556488 4.572194 44 H 2.821693 5.161026 2.696111 3.633687 2.562652 45 H 4.113858 4.605424 3.796672 2.539845 3.070339 46 H 4.258901 7.389685 6.180309 2.647798 3.061397 47 H 4.432643 8.586394 6.758301 3.888989 2.512489 48 H 3.076717 7.833224 5.640921 3.742853 2.474041 36 37 38 39 40 36 H 0.000000 37 H 2.336570 0.000000 38 H 4.726859 2.457382 0.000000 39 H 6.291856 4.957354 4.303490 0.000000 40 H 4.747496 4.298112 4.956566 2.472107 0.000000 41 H 8.219246 8.790037 10.064978 7.332774 5.455355 42 H 11.095112 12.212069 13.878731 11.571467 9.507731 43 H 9.719437 11.124021 13.085646 11.529191 9.238621 44 H 5.985715 7.000174 8.945406 8.242409 6.075967 45 H 4.836347 5.447364 7.241200 6.598966 4.561336 46 H 5.816687 6.899080 8.475667 6.380672 4.040599 47 H 5.393056 7.007406 8.908361 7.555932 5.157757 48 H 6.714322 8.125824 9.936744 8.085704 5.700169 41 42 43 44 45 41 H 0.000000 42 H 4.287896 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475721 5.984700 4.538867 0.000000 45 H 4.538467 7.176815 6.087558 1.771958 0.000000 46 H 3.518013 6.435928 6.082652 4.762055 4.411289 47 H 4.911865 6.909331 6.005868 4.906875 4.853026 48 H 3.563900 5.172086 4.573713 4.424137 4.756272 46 47 48 46 H 0.000000 47 H 1.775958 0.000000 48 H 1.774637 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319132 0.0729719 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 3126.4770416755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345854118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000107 0.000022 -0.000027 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3673 3474. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3673 3672. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000001811 0.000001032 0.000002539 2 9 0.000000977 0.000001355 0.000001342 3 9 0.000001386 -0.000001561 -0.000002209 4 8 0.000001372 0.000001819 -0.000001362 5 7 0.000001342 -0.000001408 -0.000003004 6 7 0.000002391 0.000002302 -0.000000225 7 7 0.000004872 -0.000000883 0.000000232 8 7 -0.000002174 0.000000910 0.000001876 9 7 0.000003609 -0.000003920 -0.000000368 10 6 0.000004371 -0.000002442 0.000000840 11 6 -0.000001555 -0.000001475 -0.000000108 12 6 -0.000001206 -0.000002809 0.000001015 13 6 -0.000000496 0.000002392 -0.000002129 14 6 -0.000001927 0.000001860 -0.000001051 15 6 -0.000001003 0.000000666 0.000001154 16 6 -0.000001720 0.000001186 -0.000002555 17 6 0.000000452 0.000001918 0.000000191 18 6 -0.000000326 -0.000000417 0.000000788 19 6 -0.000005427 -0.000001029 -0.000003454 20 6 0.000000718 0.000001131 -0.000000989 21 6 -0.000001010 -0.000001715 -0.000002534 22 6 0.000003837 -0.000002396 0.000002231 23 6 0.000000215 -0.000001758 -0.000000092 24 6 0.000000944 -0.000003658 -0.000000017 25 6 -0.000001893 0.000002566 -0.000000730 26 6 -0.000001167 0.000000618 0.000000371 27 6 -0.000000188 0.000001272 -0.000002549 28 6 -0.000004617 0.000001344 0.000002127 29 6 -0.000000817 -0.000000221 0.000000514 30 6 0.000000247 0.000002520 -0.000001586 31 6 -0.000001279 0.000001798 0.000001416 32 1 0.000002534 -0.000002469 -0.000000761 33 1 0.000001237 -0.000000682 0.000000794 34 1 -0.000000789 -0.000003231 0.000003427 35 1 0.000001109 0.000001970 0.000001200 36 1 0.000000112 0.000001575 0.000000190 37 1 0.000002004 -0.000000419 0.000000168 38 1 0.000001638 -0.000001099 -0.000001910 39 1 -0.000002018 -0.000002018 -0.000000877 40 1 -0.000002075 -0.000002185 0.000000081 41 1 -0.000000961 -0.000000926 -0.000000869 42 1 -0.000000998 0.000000863 0.000000430 43 1 0.000000129 0.000001989 0.000001367 44 1 0.000002354 -0.000000529 0.000001599 45 1 0.000000823 0.000001927 0.000000835 46 1 -0.000002034 -0.000000195 -0.000000564 47 1 -0.000002515 0.000002035 0.000000811 48 1 -0.000002290 0.000002397 0.000002407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005427 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004645 RMS 0.000001050 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 DE= 1.01D-09 DEPred=-5.24D-11 R=-1.92D+01 Trust test=-1.92D+01 RLast= 4.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 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 0.00091 0.00170 0.00268 0.00395 Eigenvalues --- 0.00606 0.00826 0.00893 0.01104 0.01321 Eigenvalues --- 0.01562 0.01612 0.01841 0.01863 0.01946 Eigenvalues --- 0.02002 0.02040 0.02105 0.02134 0.02161 Eigenvalues --- 0.02183 0.02203 0.02217 0.02226 0.02241 Eigenvalues --- 0.02255 0.02257 0.02283 0.02296 0.02412 Eigenvalues --- 0.02534 0.02976 0.03380 0.04046 0.04134 Eigenvalues --- 0.04759 0.04969 0.05060 0.05345 0.05460 Eigenvalues --- 0.05590 0.05964 0.06047 0.06311 0.06605 Eigenvalues --- 0.07275 0.07836 0.08600 0.08974 0.11116 Eigenvalues --- 0.11797 0.13616 0.14779 0.14881 0.15299 Eigenvalues --- 0.15504 0.15890 0.15897 0.15955 0.15975 Eigenvalues --- 0.16004 0.16009 0.16082 0.16221 0.16918 Eigenvalues --- 0.17561 0.18516 0.19128 0.19726 0.21713 Eigenvalues --- 0.21819 0.22040 0.22239 0.22695 0.23063 Eigenvalues --- 0.23289 0.23629 0.24403 0.24550 0.24838 Eigenvalues --- 0.24947 0.25384 0.25513 0.25934 0.26659 Eigenvalues --- 0.28612 0.28799 0.29468 0.30485 0.31148 Eigenvalues --- 0.32284 0.32878 0.33689 0.34077 0.34281 Eigenvalues --- 0.34663 0.34742 0.34802 0.35009 0.35336 Eigenvalues --- 0.35403 0.35501 0.35547 0.35563 0.35708 Eigenvalues --- 0.35873 0.35994 0.36088 0.36300 0.37402 Eigenvalues --- 0.38226 0.38836 0.40109 0.40989 0.41535 Eigenvalues --- 0.42388 0.43112 0.44203 0.44629 0.45413 Eigenvalues --- 0.45859 0.45981 0.46871 0.47177 0.47495 Eigenvalues --- 0.47868 0.49361 0.49916 0.50741 0.51324 Eigenvalues --- 0.52106 0.53424 0.55048 0.55284 0.59910 Eigenvalues --- 0.63004 0.66337 1.27183 Eigenvalue 1 is 8.99D-09 Eigenvector: D75 D76 D73 D74 D65 1 0.34452 0.32025 0.31788 0.29361 -0.25212 D67 D63 D18 D19 D17 1 -0.24640 -0.23772 -0.23579 -0.23565 -0.21602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-5.34303334D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02160 -0.18830 0.28570 -0.08280 0.96381 Iteration 1 RMS(Cart)= 0.00012476 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 3.27538 0.00000 0.00000 0.00000 -0.00001 3.27537 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54147 0.00000 0.00001 0.00000 0.00001 2.54148 R5 2.65407 0.00000 0.00000 0.00000 0.00001 2.65408 R6 1.84110 0.00000 0.00001 0.00000 0.00001 1.84111 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54012 0.00000 0.00000 0.00000 -0.00001 2.54012 R9 2.73568 0.00000 0.00001 0.00000 0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00001 0.00001 0.00001 2.49732 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 -0.00001 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 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 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00001 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 -0.00001 0.00000 0.00000 2.64503 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00001 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00001 0.00000 2.11300 A5 2.25551 0.00000 0.00001 0.00000 0.00000 2.25552 A6 1.78837 0.00000 0.00000 0.00001 0.00001 1.78839 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95765 0.00000 0.00001 0.00000 0.00001 1.95766 A9 2.00893 0.00000 0.00000 -0.00001 -0.00001 2.00892 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00001 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00001 2.20985 A15 1.95450 0.00000 0.00000 0.00000 -0.00001 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86030 0.00000 -0.00001 0.00000 -0.00001 1.86030 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91786 0.00000 0.00002 0.00000 0.00002 1.91788 A20 1.89710 0.00000 -0.00001 0.00000 -0.00001 1.89709 A21 1.91354 0.00000 -0.00001 0.00000 -0.00001 1.91353 A22 1.92944 0.00000 0.00001 0.00001 0.00002 1.92946 A23 1.86963 0.00000 0.00001 0.00000 0.00001 1.86964 A24 1.91501 0.00000 -0.00001 -0.00001 -0.00001 1.91500 A25 1.90809 0.00000 0.00000 0.00000 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00001 1.92755 A27 1.94412 0.00000 0.00001 0.00000 0.00001 1.94413 A28 1.92662 0.00000 0.00001 0.00000 0.00000 1.92663 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92284 0.00000 0.00002 0.00000 0.00002 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92879 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98479 0.00000 -0.00001 0.00000 -0.00001 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00001 2.14640 A41 2.15191 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 -0.00001 0.00001 0.00000 2.10973 A44 2.24729 0.00000 0.00001 -0.00001 0.00000 2.24729 A45 1.99295 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 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 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 -0.00001 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00001 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 -0.00001 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00000 -0.00001 0.00000 2.09184 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11827 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14147 0.00000 0.00003 0.00001 0.00004 3.14151 A85 3.14192 0.00000 -0.00003 0.00000 -0.00004 3.14188 D1 0.00026 0.00000 0.00000 0.00001 0.00001 0.00027 D2 3.12761 0.00000 0.00000 0.00001 0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 -0.00001 0.00000 -3.11310 D5 1.26445 0.00000 0.00003 -0.00002 0.00001 1.26446 D6 -0.84899 0.00000 0.00004 -0.00002 0.00002 -0.84897 D7 -2.95002 0.00000 0.00003 -0.00003 0.00000 -2.95002 D8 0.00509 0.00000 -0.00001 -0.00002 -0.00003 0.00506 D9 3.08664 0.00000 0.00003 0.00002 0.00005 3.08669 D10 -0.00610 0.00000 0.00001 0.00001 0.00002 -0.00607 D11 -3.14015 0.00000 0.00001 0.00001 0.00001 -3.14014 D12 -3.08128 0.00000 -0.00003 -0.00003 -0.00006 -3.08135 D13 0.06785 0.00000 -0.00004 -0.00004 -0.00007 0.06778 D14 -1.58243 0.00000 -0.00015 0.00001 -0.00014 -1.58256 D15 2.55914 0.00000 -0.00015 0.00002 -0.00013 2.55900 D16 0.51542 0.00000 -0.00014 0.00002 -0.00012 0.51530 D17 1.48612 0.00000 -0.00010 0.00006 -0.00004 1.48608 D18 -0.65550 0.00000 -0.00010 0.00006 -0.00004 -0.65554 D19 -2.69922 0.00000 -0.00009 0.00006 -0.00003 -2.69924 D20 -0.00263 0.00000 0.00001 0.00002 0.00003 -0.00260 D21 3.13199 0.00000 0.00001 0.00001 0.00001 3.13200 D22 -0.00085 0.00000 0.00000 -0.00001 -0.00001 -0.00087 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 -0.00001 0.00000 -0.00001 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 -0.00001 -0.00001 -0.00854 D27 -3.13583 0.00000 0.00000 -0.00001 -0.00001 -3.13584 D28 0.01515 0.00000 0.00000 0.00001 0.00001 0.01516 D29 -3.13631 0.00000 0.00001 0.00000 0.00001 -3.13630 D30 0.95275 0.00000 -0.00003 -0.00001 -0.00004 0.95271 D31 3.07488 0.00000 -0.00003 -0.00001 -0.00004 3.07485 D32 -1.09199 0.00000 -0.00003 -0.00001 -0.00004 -1.09203 D33 3.07684 0.00000 -0.00003 -0.00002 -0.00004 3.07679 D34 -1.08422 0.00000 -0.00003 -0.00001 -0.00004 -1.08426 D35 1.03210 0.00000 -0.00003 -0.00001 -0.00004 1.03205 D36 -1.11120 0.00000 -0.00002 -0.00002 -0.00004 -1.11124 D37 1.01093 0.00000 -0.00002 -0.00001 -0.00004 1.01090 D38 3.12725 0.00000 -0.00003 -0.00001 -0.00004 3.12721 D39 -1.04230 0.00000 -0.00003 0.00000 -0.00003 -1.04233 D40 1.08948 0.00000 -0.00002 0.00000 -0.00002 1.08946 D41 -3.13057 0.00000 -0.00003 -0.00001 -0.00003 -3.13060 D42 3.12831 0.00000 -0.00002 0.00000 -0.00002 3.12829 D43 -1.02309 0.00000 -0.00001 0.00000 -0.00001 -1.02310 D44 1.04004 0.00000 -0.00001 -0.00001 -0.00002 1.04002 D45 1.02374 0.00000 -0.00001 0.00000 -0.00001 1.02373 D46 -3.12766 0.00000 -0.00001 0.00000 0.00000 -3.12767 D47 -1.06453 0.00000 -0.00001 0.00000 -0.00001 -1.06454 D48 -0.02880 0.00000 0.00001 0.00002 0.00003 -0.02877 D49 -3.13852 0.00000 0.00003 0.00001 0.00004 -3.13848 D50 2.04345 0.00000 0.00000 0.00002 0.00002 2.04347 D51 -1.06627 0.00000 0.00002 0.00001 0.00003 -1.06624 D52 -2.13104 0.00000 -0.00001 0.00001 0.00001 -2.13103 D53 1.04243 0.00000 0.00001 0.00000 0.00001 1.04244 D54 1.00704 0.00000 0.00002 -0.00002 0.00000 1.00704 D55 3.10350 0.00000 0.00003 -0.00002 0.00001 3.10351 D56 -1.08917 0.00000 0.00001 -0.00002 -0.00001 -1.08917 D57 -1.13153 0.00000 0.00000 -0.00002 -0.00001 -1.13155 D58 0.96492 0.00000 0.00001 -0.00002 0.00000 0.96492 D59 3.05544 0.00000 0.00000 -0.00002 -0.00002 3.05542 D60 3.08502 0.00000 0.00001 -0.00002 -0.00001 3.08501 D61 -1.10171 0.00000 0.00002 -0.00001 0.00000 -1.10171 D62 0.98881 0.00000 0.00000 -0.00001 -0.00001 0.98879 D63 2.36963 0.00000 0.00006 0.00004 0.00010 2.36972 D64 -0.78756 0.00000 0.00005 0.00004 0.00010 -0.78746 D65 -1.76463 0.00000 0.00007 0.00004 0.00011 -1.76452 D66 1.36137 0.00000 0.00007 0.00004 0.00011 1.36148 D67 0.30959 0.00000 0.00007 0.00004 0.00011 0.30970 D68 -2.84760 0.00000 0.00007 0.00004 0.00011 -2.84749 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13765 0.00000 -0.00002 0.00001 -0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02642 0.00000 -0.00002 0.00001 -0.00001 -0.02643 D73 2.83198 0.00000 -0.00002 -0.00007 -0.00009 2.83189 D74 -0.30739 0.00000 -0.00002 -0.00007 -0.00009 -0.30748 D75 -0.32082 0.00000 0.00000 -0.00008 -0.00008 -0.32091 D76 2.82299 0.00000 -0.00001 -0.00008 -0.00008 2.82291 D77 3.13257 0.00000 0.00003 -0.00001 0.00002 3.13259 D78 -0.02754 0.00000 0.00001 -0.00001 0.00000 -0.02754 D79 -0.01124 0.00000 0.00003 -0.00001 0.00002 -0.01121 D80 3.11184 0.00000 0.00001 -0.00001 0.00000 3.11185 D81 -3.13623 0.00000 -0.00001 0.00001 0.00000 -3.13623 D82 -0.00112 0.00000 -0.00004 0.00001 -0.00003 -0.00115 D83 0.00754 0.00000 -0.00001 0.00001 0.00000 0.00754 D84 -3.14053 0.00000 -0.00005 0.00002 -0.00003 -3.14056 D85 0.00730 0.00000 -0.00003 0.00000 -0.00002 0.00728 D86 3.13923 0.00000 -0.00002 0.00000 -0.00002 3.13921 D87 -3.11603 0.00000 -0.00001 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13799 0.00000 -0.00002 0.00000 -0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00001 0.00000 0.00040 D91 0.00604 0.00000 -0.00002 0.00000 -0.00001 0.00603 D92 -3.13155 0.00000 -0.00001 0.00001 0.00000 -3.13155 D93 3.14157 0.00000 0.00004 -0.00001 0.00003 -3.14159 D94 0.00315 0.00000 0.00003 -0.00001 0.00002 0.00317 D95 -0.00404 0.00000 0.00003 -0.00001 0.00002 -0.00402 D96 3.14073 0.00000 0.00002 -0.00001 0.00001 3.14074 D97 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D98 -3.13508 0.00000 0.00002 -0.00001 0.00001 -3.13507 D99 3.13841 0.00000 -0.00001 0.00000 -0.00001 3.13840 D100 0.00332 0.00000 0.00002 0.00000 0.00002 0.00335 D101 -3.10967 0.00000 0.00002 -0.00001 0.00001 -3.10966 D102 0.02719 0.00000 0.00002 0.00000 0.00002 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00001 0.00001 3.13863 D105 -0.02212 0.00000 -0.00002 -0.00001 -0.00003 -0.02215 D106 3.10874 0.00000 -0.00003 0.00001 -0.00002 3.10873 D107 -3.13279 0.00000 0.00000 -0.00002 -0.00002 -3.13282 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00193 D109 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 -0.00001 -0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 -0.00001 0.00000 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 -0.00001 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14023 0.00000 -0.00001 0.00001 0.00000 3.14023 D117 0.00070 0.00000 -0.00001 0.00000 0.00000 0.00069 D118 3.14116 0.00000 -0.00001 0.00001 0.00000 3.14117 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13175 0.00000 0.00000 0.00002 0.00002 3.13178 D122 0.00070 0.00000 0.00001 0.00000 0.00001 0.00071 D123 -0.00874 0.00000 0.00001 0.00001 0.00002 -0.00872 D124 -3.13979 0.00000 0.00001 -0.00001 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000636 0.000006 NO RMS Displacement 0.000125 0.000004 NO Predicted change in Energy=-9.894976D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992933 7.927628 6.677243 2 9 0 -2.006947 10.812373 2.835647 3 9 0 2.412115 9.469339 -0.000039 4 8 0 1.072974 8.393402 4.471276 5 7 0 1.117234 11.169714 5.084424 6 7 0 2.151837 10.906541 5.914609 7 7 0 2.699516 12.551008 4.462358 8 7 0 -0.511405 7.358182 6.486222 9 7 0 3.789845 4.281919 11.978541 10 6 0 3.071515 11.759392 5.503047 11 6 0 1.463918 12.145434 4.227349 12 6 0 -0.104893 10.396129 5.145340 13 6 0 -0.064487 9.169008 4.193461 14 6 0 -1.365223 8.319460 4.372173 15 6 0 -1.373828 7.104272 3.433525 16 6 0 -1.499420 7.859300 5.800364 17 6 0 -2.209284 7.235601 8.040530 18 6 0 -0.890960 7.007077 7.765320 19 6 0 2.997877 4.744261 11.268398 20 6 0 0.109681 6.428959 8.681381 21 6 0 -0.108356 6.398512 10.064217 22 6 0 0.832876 5.843677 10.916351 23 6 0 2.017529 5.316178 10.389590 24 6 0 2.251262 5.348857 9.010494 25 6 0 1.300566 5.902520 8.167306 26 6 0 0.062496 9.652371 2.751389 27 6 0 1.188018 9.325403 1.997184 28 6 0 1.313330 9.799620 0.701618 29 6 0 0.353048 10.600235 0.105836 30 6 0 -0.775493 10.932581 0.846877 31 6 0 -0.899192 10.457761 2.141309 32 1 0 4.042634 11.816715 5.974060 33 1 0 0.794354 12.524887 3.468975 34 1 0 0.904585 7.946423 5.320432 35 1 0 -2.219806 8.957077 4.135869 36 1 0 -2.757796 7.021965 8.945746 37 1 0 -1.011505 6.825681 10.485840 38 1 0 0.658319 5.825575 11.985911 39 1 0 3.169952 4.940318 8.605378 40 1 0 1.475352 5.924138 7.098146 41 1 0 1.961295 8.705341 2.430196 42 1 0 0.485568 10.953761 -0.909396 43 1 0 -1.558794 11.555873 0.432545 44 1 0 -0.946227 11.045151 4.900745 45 1 0 -0.210276 10.061430 6.177645 46 1 0 -0.494671 6.482322 3.614633 47 1 0 -2.270451 6.502942 3.599934 48 1 0 -1.365113 7.426696 2.389957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904262 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649176 4.244127 4.789947 0.000000 5 N 5.471898 3.865902 5.515411 2.843557 0.000000 6 N 5.993680 5.175360 6.092319 3.092413 1.352357 7 N 7.660636 5.274451 5.430679 4.464460 2.190561 8 N 2.553182 5.243547 7.421289 2.764407 4.375532 9 N 9.348852 12.642869 13.126074 8.980240 10.105118 10 C 7.269023 5.814004 5.996925 4.048284 2.083790 11 C 6.607223 3.969986 5.092286 3.780223 1.344172 12 C 4.096463 3.020886 5.802516 2.419225 1.447666 13 C 4.035591 2.884000 4.879467 1.404480 2.488594 14 C 2.848916 2.997889 5.891243 2.441331 3.846277 15 C 3.717677 3.808978 5.631720 2.953917 5.045659 16 C 1.733253 4.215183 7.178928 2.944308 4.279987 17 C 1.718010 6.318627 9.539269 4.985308 5.939825 18 C 2.539609 6.326719 8.790554 4.077948 5.342994 19 C 8.191602 11.531762 12.233035 7.951248 9.113989 20 C 3.986075 7.607039 9.482203 4.744677 6.035563 21 C 4.704314 8.679807 10.819981 6.054430 7.004625 22 C 6.078627 9.902036 11.610641 6.935253 7.903094 23 C 6.760616 10.171855 11.195929 6.737057 7.951050 24 C 6.292511 9.279606 9.909285 5.591253 7.112131 25 C 4.975489 7.966988 8.981273 4.462839 6.105825 26 C 5.265237 2.373878 3.622784 2.358831 2.976215 27 C 6.429392 3.622416 2.346920 2.646316 3.596879 28 C 7.599760 4.074799 1.344893 4.030575 4.596150 29 C 7.843584 3.614754 2.351573 4.944236 5.068987 30 C 6.923869 2.342250 3.608212 4.795887 4.647091 31 C 5.600002 1.354612 4.065355 3.685073 3.637963 32 H 8.069614 6.888815 6.622584 4.774548 3.125385 33 H 6.765451 3.343814 4.897712 4.260447 2.133172 34 H 4.126977 4.781720 5.735794 0.974275 3.238908 35 H 2.848873 2.275524 6.230798 3.357474 4.114773 36 H 2.453899 7.229404 10.618130 6.047853 6.865092 37 H 4.432353 8.683897 11.343005 6.555744 7.251030 38 H 6.777332 10.756353 12.649735 7.952070 8.740763 39 H 7.114976 9.724768 9.753950 5.780304 7.444202 40 H 4.914947 7.361396 7.989380 3.627619 5.630221 41 H 6.571653 4.511199 2.587078 2.247761 3.718938 42 H 8.877756 4.500885 2.596541 5.987664 6.030880 43 H 7.363231 2.555099 4.506537 5.765308 5.380541 44 H 4.130847 2.333226 6.146489 3.360563 2.075361 45 H 3.542017 3.867931 6.737306 2.709381 2.045901 46 H 4.208302 4.652219 5.517022 2.616023 5.170123 47 H 3.467210 4.384606 6.609519 3.938473 5.954736 48 H 4.613194 3.474680 4.914460 3.348235 5.237594 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 4.473304 6.432067 0.000000 9 N 9.129072 11.227629 7.624285 0.000000 10 C 1.320055 1.359439 5.759740 9.917692 0.000000 11 C 2.203392 1.321523 5.649973 11.283873 2.088254 12 C 2.438262 3.602038 3.345495 9.962188 3.475055 13 C 3.300524 4.376065 2.955602 9.967296 4.273127 14 C 4.630530 5.868240 2.474321 10.036598 5.726837 15 C 5.748333 6.878777 3.182326 10.375282 6.761223 16 C 4.757142 6.436882 1.302956 8.885035 6.016025 17 C 6.083972 8.071752 2.305144 7.760265 7.402050 18 C 5.281057 7.384866 1.379648 6.862045 6.588140 19 C 8.206859 10.361298 6.482041 1.159861 9.080570 20 C 5.645722 7.873175 2.463316 5.387453 6.876611 21 C 6.530700 8.781696 3.726320 4.831209 7.723657 22 C 7.238071 9.493506 4.871022 3.508704 8.325325 23 C 7.162098 9.377630 5.079525 2.595296 8.155010 24 C 6.362565 8.529798 4.247548 3.509259 7.353227 25 C 5.553335 7.738610 2.868490 4.832015 6.673641 26 C 3.993025 4.275908 4.420594 11.308193 4.589702 27 C 4.333031 4.332002 5.187433 11.481886 4.665076 28 C 5.394779 4.861565 6.538495 12.796372 5.475915 29 C 6.088621 5.318902 7.208849 13.881419 6.153341 30 C 5.852508 5.269412 6.681938 13.747275 6.096148 31 C 4.873189 4.766514 5.351265 12.525942 5.363026 32 H 2.099301 2.151371 6.393755 9.637989 1.080838 33 H 3.231552 2.148752 6.124021 12.220156 3.147840 34 H 3.266647 5.016002 1.926168 8.129190 4.389495 35 H 5.106426 6.101038 3.316513 10.930715 6.141680 36 H 6.955733 8.969579 3.347921 7.718634 8.262945 37 H 6.896108 9.101285 4.065784 5.634878 8.114233 38 H 8.056520 10.295716 5.827839 3.491330 9.113792 39 H 6.623641 8.678049 4.887666 3.492275 7.492257 40 H 5.165533 7.236115 2.525498 5.645531 6.256378 41 H 4.125860 4.411781 4.937655 10.680878 4.472385 42 H 7.024651 6.025654 8.283557 14.883906 6.961005 43 H 6.651574 5.946671 7.440742 14.657025 6.869584 44 H 3.262688 3.968783 4.036898 10.875057 4.124944 45 H 2.522495 4.196082 2.737416 9.113403 3.756104 46 H 5.645140 6.910169 3.002239 9.651622 6.643137 47 H 6.656278 7.875497 3.486594 10.576445 7.732316 48 H 6.074655 6.861096 4.184842 11.331556 6.938823 11 12 13 14 15 11 C 0.000000 12 C 2.522685 0.000000 13 C 3.346084 1.553555 0.000000 14 C 4.760577 2.549270 1.563837 0.000000 15 C 5.839202 3.921330 2.560276 1.535518 0.000000 16 C 5.443041 2.968040 2.521211 1.506482 2.487522 17 C 7.220749 4.774885 4.810214 3.917146 4.683986 18 C 6.668238 4.355212 4.256193 3.668886 4.359708 19 C 10.329897 8.891717 8.888824 8.909356 9.277213 20 C 7.372276 5.318653 5.261144 4.931391 5.495165 21 C 8.340754 6.338478 6.491791 6.137518 6.787163 22 C 9.211575 7.410047 7.553829 7.333990 7.902614 23 C 9.215120 7.603469 7.587563 7.528083 7.942633 24 C 8.348164 6.779811 6.569631 6.589193 6.879341 25 C 7.384032 5.594651 5.322101 5.229825 5.568238 26 C 3.218355 2.512409 1.526216 2.538105 3.003522 27 C 3.605875 3.567766 2.533152 3.629260 3.682330 28 C 4.237488 4.702536 3.806444 4.778963 4.684979 29 C 4.539663 5.064382 4.351025 5.133811 5.126146 30 C 4.232442 4.383409 3.849071 4.427629 4.658831 31 C 3.575485 3.107879 2.562995 3.125103 3.625050 32 H 3.131906 4.461706 5.200897 6.636396 7.615740 33 H 1.080477 2.854900 3.538984 4.813020 5.838265 34 H 4.374858 2.655327 1.924547 2.488048 3.075842 35 H 4.872762 2.750048 2.166479 1.092111 2.154496 36 H 8.144696 5.732885 5.869236 4.953819 5.683900 37 H 8.578823 6.487757 6.781007 6.303445 7.067109 38 H 10.039168 8.262316 8.510186 8.263365 8.883016 39 H 8.601825 7.243090 6.914364 7.064450 7.216418 40 H 6.851725 5.129262 4.619251 4.608402 4.789570 41 H 3.912977 3.807874 2.725414 3.871163 3.833163 42 H 5.363153 6.108963 5.433880 6.185462 6.094004 43 H 4.887219 5.066485 4.698358 5.102206 5.371857 44 H 2.733658 1.090366 2.190349 2.807906 4.226831 45 H 3.309027 1.090313 2.180518 2.761900 4.198670 46 H 6.023482 4.220531 2.781795 2.169517 1.092034 47 H 6.795357 4.715382 3.510906 2.171527 1.092347 48 H 5.800510 4.242385 2.824873 2.173984 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734892 6.613655 5.702188 0.000000 20 C 3.596574 2.537510 1.474677 4.227593 0.000000 21 C 4.716927 3.034786 2.503547 3.719582 1.400251 22 C 5.972911 4.411636 3.775461 2.453545 2.420879 23 C 6.316439 5.202712 4.266761 1.435435 2.792158 24 C 5.538490 4.939342 3.764799 2.453793 2.421013 25 C 4.155879 3.756624 2.486851 3.720107 1.399864 26 C 3.866644 6.243138 5.748579 10.258921 6.749624 27 C 4.882208 7.240922 6.555011 10.498469 7.364149 28 C 6.137883 8.534789 7.909050 11.834322 8.745670 29 C 6.585743 8.991422 8.551376 12.879842 9.539326 30 C 5.874195 8.214138 7.955361 12.694162 9.079957 31 C 4.527798 6.848318 6.598241 11.451418 7.747362 32 H 6.812170 8.021432 7.119099 8.896130 7.199001 33 H 5.697760 7.609041 7.193406 11.234975 8.049739 34 H 2.452992 4.195281 3.175505 7.072058 3.772340 35 H 2.120051 4.267314 4.329116 9.790047 5.699086 36 H 3.489709 1.079779 2.208779 6.611386 2.940063 37 H 4.822874 2.753589 2.729224 4.584741 2.161138 38 H 6.859509 5.077140 4.648613 2.675369 3.403673 39 H 6.179935 5.875675 4.633379 2.675766 3.403981 40 H 3.778672 4.023004 2.686506 4.593604 2.150939 41 H 4.904117 7.143508 6.283551 9.740558 6.905629 42 H 7.650931 10.059230 9.629218 13.898498 10.611227 43 H 6.517795 8.773216 8.654890 13.585912 9.854560 44 H 3.356334 5.095707 4.951250 9.787960 6.059486 45 H 2.579458 3.930862 3.509004 8.029963 4.423337 46 H 2.771825 4.805818 4.202454 8.590627 5.102943 47 H 2.697423 4.501047 4.416740 9.468557 5.611739 48 H 3.440358 5.716478 5.412525 10.249774 6.538541 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407635 1.399691 0.000000 24 C 2.789248 2.426717 1.399145 0.000000 25 C 2.414403 2.789165 2.407567 1.386120 0.000000 26 C 8.005888 9.042469 8.998158 7.904893 6.702713 27 C 8.678957 9.581235 9.337797 8.132030 7.056855 28 C 10.062156 10.964537 10.698315 9.472403 8.421641 29 C 10.818351 11.820419 11.681068 10.510619 9.378359 30 C 10.293795 11.396408 11.419647 10.343300 9.121416 31 C 8.937303 10.064352 10.147772 9.122059 7.867769 32 H 7.957199 8.390826 8.115105 7.366283 6.878005 33 H 9.046799 10.005172 10.067600 9.182942 8.135497 34 H 5.091716 5.978377 5.818350 4.709293 3.526901 35 H 6.793364 8.061456 8.385714 7.534698 6.162453 36 H 2.942653 4.261992 5.272393 5.281491 4.281289 37 H 1.084397 2.133404 3.385692 3.873409 3.401985 38 H 2.146848 1.083862 2.157586 3.408494 3.873002 39 H 3.873222 3.408603 2.157026 1.083981 2.147637 40 H 3.395695 3.872717 3.390749 2.142442 1.083569 41 H 8.239126 9.026476 8.651101 7.392590 6.419252 42 H 11.896353 12.887276 12.719919 11.529824 10.419490 43 H 11.021399 12.176184 12.282778 11.252767 9.998143 44 H 6.996765 8.149113 8.469498 7.717624 6.493470 45 H 5.341609 6.429070 6.724657 6.024329 4.851590 46 H 6.461687 7.448848 7.319227 6.159562 4.928071 47 H 6.817075 7.974661 8.117550 7.145065 5.828684 48 H 7.844161 8.946312 8.938159 7.824774 6.542685 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405790 1.385307 0.000000 29 C 2.825210 2.428903 1.384949 0.000000 30 C 2.443016 2.785966 2.380732 1.390395 0.000000 31 C 1.394881 2.378960 2.720499 2.394067 1.384309 32 H 5.559811 5.492814 6.270281 7.037679 7.091125 33 H 3.049901 3.543704 3.918505 3.899967 3.446050 34 H 3.196773 3.609141 4.993481 5.876982 5.634936 35 H 2.758463 4.040161 4.998700 5.055760 4.099528 36 H 7.296790 8.316116 9.604951 10.031220 9.209459 37 H 8.304541 9.118321 10.487143 11.128959 10.480074 38 H 10.013779 10.597360 11.981541 12.807292 12.337561 39 H 8.131970 8.174672 9.461991 10.593008 10.567313 40 H 5.898320 6.137668 7.480720 8.486332 8.320407 41 H 2.146036 1.081635 2.145993 3.402900 3.867494 42 H 3.908190 3.404878 2.147697 1.083162 2.162225 43 H 3.410122 3.868859 3.377266 2.162203 1.083385 44 H 2.752651 3.992893 4.928449 4.987707 4.059024 45 H 3.461353 4.469140 5.690061 6.121643 5.430973 46 H 3.332393 3.678409 4.770638 5.476083 5.248252 47 H 4.010184 4.743005 5.666728 5.989931 5.425489 48 H 2.668770 3.205907 3.956679 4.270905 3.875562 31 32 33 34 35 31 C 0.000000 32 H 6.399874 0.000000 33 H 2.983925 4.162726 0.000000 34 H 4.434778 5.025310 4.939877 0.000000 35 H 2.823887 7.125632 4.717963 3.490908 0.000000 36 H 7.845984 8.835519 8.537854 5.235510 5.212390 37 H 9.101418 8.414921 9.218377 5.622180 6.806246 38 H 10.990867 9.137269 10.836857 6.999089 8.928218 39 H 9.422542 7.414192 9.463181 4.995941 8.072197 40 H 7.124775 6.525103 7.563368 2.752395 5.623878 41 H 3.367019 5.154764 4.126711 3.169552 4.522643 42 H 3.386795 7.796113 4.661965 6.930398 6.063043 43 H 2.135603 7.883681 3.961843 6.556509 4.572229 44 H 2.821653 5.161013 2.696147 3.633697 2.562633 45 H 4.113841 4.605401 3.796683 2.539879 3.070286 46 H 4.258924 7.389844 6.180243 2.647879 3.061404 47 H 4.432666 8.586484 6.758255 3.889037 2.512484 48 H 3.076729 7.833377 5.640845 3.742904 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336654 0.000000 38 H 4.726922 2.457384 0.000000 39 H 6.291845 4.957350 4.303485 0.000000 40 H 4.747462 4.298106 4.956562 2.472109 0.000000 41 H 8.219244 8.789998 10.064914 7.332744 5.455363 42 H 11.095146 12.212030 13.878655 11.571446 9.507760 43 H 9.719492 11.123982 13.085571 11.529172 9.238653 44 H 5.985803 7.000105 8.945284 8.242343 6.075968 45 H 4.836382 5.447254 7.241054 6.598911 4.561343 46 H 5.816676 6.899167 8.475789 6.380814 4.040721 47 H 5.393014 7.007483 8.908486 7.556074 5.157862 48 H 6.714294 8.125859 9.936810 8.085812 5.700260 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950471 2.518484 0.000000 44 H 4.475713 5.984658 4.538820 0.000000 45 H 4.538510 7.176810 6.087531 1.771949 0.000000 46 H 3.518022 6.435952 6.082677 4.762079 4.411341 47 H 4.911875 6.909377 6.005907 4.906867 4.853015 48 H 3.563922 5.172131 4.573738 4.424109 4.756265 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319083 0.0729736 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 3126.4772062475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4347500820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000215 -0.000031 0.000021 Rot= 1.000000 0.000001 0.000002 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3660 3472. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3662 3592. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000353 0.000002237 0.000002812 2 9 -0.000000008 0.000002672 0.000001902 3 9 -0.000002019 -0.000000191 -0.000000557 4 8 -0.000002281 -0.000000829 0.000000408 5 7 0.000002207 0.000001863 0.000001861 6 7 0.000002844 -0.000005081 0.000001148 7 7 0.000000894 -0.000001526 -0.000002979 8 7 -0.000000762 0.000001120 -0.000000166 9 7 -0.000001227 -0.000002858 -0.000002281 10 6 -0.000002446 -0.000000648 -0.000000978 11 6 0.000005093 0.000000643 -0.000000294 12 6 0.000002279 -0.000000525 0.000000170 13 6 -0.000000011 0.000001199 0.000001277 14 6 0.000000209 0.000000433 0.000000568 15 6 -0.000000968 0.000001748 0.000000830 16 6 0.000001908 0.000000237 -0.000000171 17 6 0.000001108 0.000001454 0.000000729 18 6 -0.000001252 -0.000000393 0.000000711 19 6 0.000002130 -0.000002739 -0.000001783 20 6 0.000000073 0.000000513 -0.000000589 21 6 0.000001209 -0.000001271 -0.000001016 22 6 0.000000197 -0.000001061 -0.000001466 23 6 -0.000001094 -0.000001599 0.000000356 24 6 -0.000001116 -0.000001299 -0.000001451 25 6 -0.000000737 -0.000000589 -0.000000139 26 6 -0.000000035 -0.000000841 0.000001156 27 6 0.000000414 -0.000000074 -0.000001114 28 6 -0.000001611 0.000000122 -0.000000828 29 6 -0.000000451 0.000000566 0.000000480 30 6 0.000000577 0.000001838 -0.000000880 31 6 -0.000001356 0.000000141 0.000000552 32 1 0.000001967 -0.000002472 -0.000001089 33 1 0.000002209 0.000000016 0.000000720 34 1 -0.000001114 0.000000477 -0.000001306 35 1 0.000000005 0.000001872 0.000000829 36 1 0.000000144 0.000001483 0.000000707 37 1 0.000000629 0.000000183 0.000000548 38 1 0.000001022 -0.000001235 -0.000000706 39 1 -0.000000983 -0.000002487 -0.000001499 40 1 -0.000001072 -0.000001266 -0.000000607 41 1 -0.000001085 -0.000000275 -0.000000608 42 1 -0.000000971 0.000000689 0.000000659 43 1 -0.000000309 0.000002059 0.000001282 44 1 0.000000946 0.000000877 0.000000850 45 1 0.000001609 0.000000343 0.000000714 46 1 -0.000002311 0.000000976 0.000000034 47 1 -0.000002299 0.000001726 0.000000792 48 1 -0.000001800 0.000001773 0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005093 RMS 0.000001430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003829 RMS 0.000000632 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 DE= -7.60D-10 DEPred=-9.89D-10 R= 7.68D-01 Trust test= 7.68D-01 RLast= 4.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 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 0.00218 0.00289 0.00326 0.00449 Eigenvalues --- 0.00677 0.00824 0.01018 0.01104 0.01472 Eigenvalues --- 0.01530 0.01641 0.01738 0.01941 0.01994 Eigenvalues --- 0.02017 0.02079 0.02111 0.02146 0.02164 Eigenvalues --- 0.02191 0.02216 0.02222 0.02232 0.02243 Eigenvalues --- 0.02252 0.02265 0.02290 0.02338 0.02472 Eigenvalues --- 0.02542 0.02877 0.03191 0.04223 0.04247 Eigenvalues --- 0.04680 0.04870 0.04965 0.05387 0.05482 Eigenvalues --- 0.05567 0.05878 0.06284 0.06875 0.07034 Eigenvalues --- 0.07405 0.07886 0.08610 0.09063 0.11460 Eigenvalues --- 0.12132 0.14006 0.14450 0.14932 0.15169 Eigenvalues --- 0.15571 0.15708 0.15896 0.15912 0.15969 Eigenvalues --- 0.16001 0.16012 0.16093 0.16197 0.16751 Eigenvalues --- 0.18271 0.18456 0.19065 0.19704 0.20962 Eigenvalues --- 0.21967 0.22126 0.22519 0.22682 0.23043 Eigenvalues --- 0.23501 0.23722 0.24278 0.24394 0.24776 Eigenvalues --- 0.24892 0.25081 0.25655 0.25706 0.26752 Eigenvalues --- 0.28466 0.29120 0.29282 0.30235 0.31038 Eigenvalues --- 0.31858 0.32638 0.33511 0.33912 0.34467 Eigenvalues --- 0.34638 0.34751 0.34867 0.34943 0.35382 Eigenvalues --- 0.35503 0.35509 0.35567 0.35588 0.35642 Eigenvalues --- 0.35727 0.36045 0.36223 0.36302 0.36778 Eigenvalues --- 0.38830 0.39133 0.39970 0.41157 0.41704 Eigenvalues --- 0.42767 0.42964 0.43378 0.44765 0.45494 Eigenvalues --- 0.45862 0.46111 0.46618 0.47298 0.47475 Eigenvalues --- 0.48174 0.48813 0.49277 0.49980 0.51725 Eigenvalues --- 0.52040 0.53399 0.54241 0.55246 0.59793 Eigenvalues --- 0.62616 0.67385 1.26585 Eigenvalue 1 is 5.83D-08 Eigenvector: D18 D19 D75 D17 D73 1 0.28990 0.27594 -0.24270 0.22525 -0.22221 D76 D15 D16 D7 D74 1 -0.21799 0.21726 0.20330 -0.20228 -0.19750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-1.85957137D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03617 0.01512 0.53182 0.35235 0.06455 Iteration 1 RMS(Cart)= 0.00006302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27537 0.00000 0.00000 0.00000 0.00001 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49732 0.00000 -0.00001 0.00000 -0.00001 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 -0.00001 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 -0.00001 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78839 0.00000 -0.00001 0.00000 -0.00001 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00892 0.00000 0.00001 0.00000 0.00001 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00001 1.90063 A17 1.86030 0.00000 -0.00001 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00001 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00001 1.90810 A26 1.92755 0.00000 0.00000 0.00000 -0.00001 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 -0.00001 0.00000 -0.00001 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00001 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00001 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 -0.00001 0.00001 0.00000 3.14151 A85 3.14188 0.00000 0.00001 -0.00001 0.00000 3.14188 D1 0.00027 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12762 0.00000 -0.00001 0.00000 -0.00001 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00001 0.00000 0.00000 -3.11310 D5 1.26446 0.00000 0.00001 0.00001 0.00002 1.26449 D6 -0.84897 0.00000 0.00001 0.00001 0.00002 -0.84895 D7 -2.95002 0.00000 0.00002 0.00001 0.00003 -2.94998 D8 0.00506 0.00000 0.00002 0.00000 0.00002 0.00508 D9 3.08669 0.00000 -0.00002 -0.00001 -0.00003 3.08666 D10 -0.00607 0.00000 -0.00001 0.00000 -0.00001 -0.00609 D11 -3.14014 0.00000 -0.00001 0.00001 0.00000 -3.14014 D12 -3.08135 0.00000 0.00003 0.00001 0.00004 -3.08131 D13 0.06778 0.00000 0.00003 0.00002 0.00005 0.06782 D14 -1.58256 0.00000 -0.00001 0.00000 -0.00002 -1.58258 D15 2.55900 0.00000 -0.00001 -0.00001 -0.00003 2.55898 D16 0.51530 0.00000 -0.00001 -0.00001 -0.00002 0.51528 D17 1.48608 0.00000 -0.00005 -0.00002 -0.00007 1.48601 D18 -0.65554 0.00000 -0.00005 -0.00003 -0.00008 -0.65562 D19 -2.69924 0.00000 -0.00005 -0.00002 -0.00008 -2.69932 D20 -0.00260 0.00000 -0.00002 0.00000 -0.00002 -0.00262 D21 3.13200 0.00000 -0.00001 0.00000 -0.00001 3.13199 D22 -0.00087 0.00000 0.00001 0.00000 0.00001 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 -0.00001 -0.00001 3.13782 D26 -0.00854 0.00000 0.00001 0.00000 0.00001 -0.00853 D27 -3.13584 0.00000 0.00001 0.00000 0.00001 -3.13583 D28 0.01516 0.00000 -0.00001 0.00000 -0.00001 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95271 0.00000 0.00002 0.00001 0.00004 0.95275 D31 3.07485 0.00000 0.00002 0.00002 0.00003 3.07488 D32 -1.09203 0.00000 0.00002 0.00001 0.00003 -1.09200 D33 3.07679 0.00000 0.00003 0.00002 0.00005 3.07684 D34 -1.08426 0.00000 0.00002 0.00002 0.00004 -1.08421 D35 1.03205 0.00000 0.00002 0.00002 0.00004 1.03209 D36 -1.11124 0.00000 0.00003 0.00001 0.00004 -1.11120 D37 1.01090 0.00000 0.00002 0.00002 0.00004 1.01093 D38 3.12721 0.00000 0.00002 0.00001 0.00003 3.12724 D39 -1.04233 0.00000 0.00000 0.00000 0.00001 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00001 1.08947 D41 -3.13060 0.00000 0.00001 0.00000 0.00001 -3.13059 D42 3.12829 0.00000 0.00001 0.00000 0.00001 3.12830 D43 -1.02310 0.00000 0.00001 0.00000 0.00001 -1.02309 D44 1.04002 0.00000 0.00001 0.00000 0.00001 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02877 0.00000 -0.00002 0.00001 -0.00001 -0.02878 D49 -3.13848 0.00000 -0.00002 0.00000 -0.00001 -3.13849 D50 2.04347 0.00000 -0.00002 0.00001 -0.00001 2.04346 D51 -1.06624 0.00000 -0.00001 0.00000 -0.00001 -1.06625 D52 -2.13103 0.00000 -0.00001 0.00001 0.00000 -2.13103 D53 1.04244 0.00000 -0.00001 0.00000 0.00000 1.04244 D54 1.00704 0.00000 0.00002 -0.00001 0.00001 1.00705 D55 3.10351 0.00000 0.00002 -0.00001 0.00001 3.10351 D56 -1.08917 0.00000 0.00002 -0.00001 0.00001 -1.08917 D57 -1.13155 0.00000 0.00001 -0.00001 0.00000 -1.13154 D58 0.96492 0.00000 0.00002 -0.00001 0.00000 0.96492 D59 3.05542 0.00000 0.00002 -0.00001 0.00000 3.05543 D60 3.08501 0.00000 0.00001 -0.00001 0.00000 3.08501 D61 -1.10171 0.00000 0.00001 -0.00001 0.00000 -1.10171 D62 0.98879 0.00000 0.00001 -0.00001 0.00000 0.98880 D63 2.36972 0.00000 -0.00004 0.00001 -0.00003 2.36970 D64 -0.78746 0.00000 -0.00004 0.00001 -0.00003 -0.78749 D65 -1.76452 0.00000 -0.00004 0.00001 -0.00003 -1.76455 D66 1.36148 0.00000 -0.00004 0.00001 -0.00003 1.36145 D67 0.30970 0.00000 -0.00004 0.00001 -0.00003 0.30967 D68 -2.84749 0.00000 -0.00004 0.00001 -0.00003 -2.84752 D69 -0.01466 0.00000 0.00000 0.00000 0.00001 -0.01466 D70 3.13764 0.00000 -0.00001 0.00000 -0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02643 0.00000 -0.00001 0.00000 -0.00001 -0.02644 D73 2.83189 0.00000 0.00007 0.00001 0.00008 2.83197 D74 -0.30748 0.00000 0.00007 0.00001 0.00008 -0.30741 D75 -0.32091 0.00000 0.00008 0.00001 0.00010 -0.32081 D76 2.82291 0.00000 0.00008 0.00001 0.00009 2.82300 D77 3.13259 0.00000 0.00001 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01121 0.00000 0.00001 0.00000 0.00001 -0.01120 D80 3.11185 0.00000 0.00001 0.00000 0.00001 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00115 0.00000 -0.00001 0.00000 -0.00001 -0.00115 D83 0.00754 0.00000 -0.00001 0.00000 -0.00001 0.00753 D84 -3.14056 0.00000 -0.00002 0.00000 -0.00001 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 -0.00001 3.13797 D90 0.00040 0.00000 -0.00001 0.00000 -0.00001 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 -0.00001 0.00000 -0.00001 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00317 0.00000 0.00001 0.00000 0.00001 0.00318 D95 -0.00402 0.00000 0.00001 0.00000 0.00001 -0.00401 D96 3.14074 0.00000 0.00001 0.00000 0.00001 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00001 0.00000 0.00001 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 -0.00001 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 -0.00001 -0.00001 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 -0.00001 0.00000 -0.00001 3.13862 D105 -0.02215 0.00000 0.00001 0.00001 0.00002 -0.02213 D106 3.10873 0.00000 -0.00001 0.00001 0.00000 3.10873 D107 -3.13282 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00001 0.00000 0.00001 -3.13727 D113 -3.14043 0.00000 0.00001 0.00000 0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13178 0.00000 -0.00001 0.00000 -0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.632876D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927688 6.677270 2 9 0 -2.006940 10.812380 2.835668 3 9 0 2.412093 9.469339 -0.000060 4 8 0 1.072990 8.393418 4.471288 5 7 0 1.117243 11.169761 5.084397 6 7 0 2.151864 10.906618 5.914570 7 7 0 2.699513 12.551025 4.462232 8 7 0 -0.511394 7.358186 6.486241 9 7 0 3.789804 4.281847 11.978563 10 6 0 3.071527 11.759460 5.502956 11 6 0 1.463913 12.145440 4.227266 12 6 0 -0.104865 10.396150 5.145350 13 6 0 -0.064467 9.169026 4.193473 14 6 0 -1.365199 8.319475 4.372191 15 6 0 -1.373795 7.104282 3.433550 16 6 0 -1.499398 7.859324 5.800384 17 6 0 -2.209273 7.235637 8.040550 18 6 0 -0.890957 7.007081 7.765338 19 6 0 2.997843 4.744199 11.268419 20 6 0 0.109673 6.428942 8.681398 21 6 0 -0.108412 6.398404 10.064225 22 6 0 0.832806 5.843553 10.916361 23 6 0 2.017499 5.316129 10.389615 24 6 0 2.251277 5.348891 9.010528 25 6 0 1.300593 5.902567 8.167337 26 6 0 0.062503 9.652375 2.751393 27 6 0 1.188021 9.325410 1.997179 28 6 0 1.313312 9.799613 0.701605 29 6 0 0.353017 10.600213 0.105826 30 6 0 -0.775517 10.932562 0.846875 31 6 0 -0.899199 10.457752 2.141314 32 1 0 4.042653 11.816807 5.973950 33 1 0 0.794334 12.524860 3.468890 34 1 0 0.904588 7.946428 5.320435 35 1 0 -2.219783 8.957087 4.135880 36 1 0 -2.757796 7.022013 8.945763 37 1 0 -1.011592 6.825513 10.485843 38 1 0 0.658209 5.825383 11.985913 39 1 0 3.169994 4.940400 8.605422 40 1 0 1.475416 5.924241 7.098184 41 1 0 1.961311 8.705365 2.430190 42 1 0 0.485525 10.953731 -0.909410 43 1 0 -1.558826 11.555849 0.432549 44 1 0 -0.946226 11.045150 4.900787 45 1 0 -0.210206 10.061446 6.177658 46 1 0 -0.494638 6.482336 3.614667 47 1 0 -2.270417 6.502950 3.599956 48 1 0 -1.365073 7.426702 2.389979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904232 0.000000 3 F 8.727971 5.419683 0.000000 4 O 4.649172 4.244125 4.789965 0.000000 5 N 5.471895 3.865879 5.515413 2.843578 0.000000 6 N 5.993699 5.175343 6.092319 3.092443 1.352358 7 N 7.660634 5.274400 5.430604 4.464454 2.190561 8 N 2.553183 5.243548 7.421310 2.764419 4.375583 9 N 9.348854 12.642889 13.126141 8.980271 10.105219 10 C 7.269036 5.813967 5.996891 4.048299 2.083786 11 C 6.607210 3.969939 5.092234 3.780216 1.344174 12 C 4.096448 3.020888 5.802525 2.419222 1.447666 13 C 4.035585 2.883999 4.879474 1.404478 2.488598 14 C 2.848918 2.997884 5.891239 2.441322 3.846281 15 C 3.717695 3.808980 5.631706 2.953901 5.045660 16 C 1.733257 4.215173 7.178932 2.944305 4.280004 17 C 1.718009 6.318610 9.539280 4.985312 5.939855 18 C 2.539609 6.326719 8.790578 4.077963 5.343053 19 C 8.191603 11.531781 12.233098 7.951280 9.114090 20 C 3.986074 7.607046 9.482240 4.744699 6.035642 21 C 4.704306 8.679840 10.820047 6.054480 7.004767 22 C 6.078619 9.902071 11.610716 6.935306 7.903239 23 C 6.760617 10.171874 11.195991 6.737092 7.951151 24 C 6.292518 9.279603 9.909322 5.591261 7.112177 25 C 4.975498 7.966978 8.981296 4.462838 6.105855 26 C 5.265226 2.373880 3.622785 2.358833 2.976213 27 C 6.429391 3.622419 2.346920 2.646329 3.596881 28 C 7.599751 4.074800 1.344892 4.030589 4.596152 29 C 7.843564 3.614754 2.351570 4.944246 5.068984 30 C 6.923844 2.342252 3.608209 4.795894 4.647085 31 C 5.599977 1.354614 4.065354 3.685076 3.637957 32 H 8.069637 6.888778 6.622547 4.774566 3.125380 33 H 6.765420 3.343754 4.897649 4.260429 2.133173 34 H 4.126965 4.781710 5.735808 0.974274 3.238952 35 H 2.848868 2.275515 6.230785 3.357466 4.114772 36 H 2.453892 7.229380 10.618141 6.047859 6.865121 37 H 4.432340 8.683951 11.343086 6.555812 7.251209 38 H 6.777318 10.756400 12.649826 7.952134 8.740939 39 H 7.114987 9.724755 9.753975 5.780296 7.444215 40 H 4.914968 7.361370 7.989378 3.627585 5.630196 41 H 6.571665 4.511202 2.587079 2.247778 3.718940 42 H 8.877734 4.500886 2.596536 5.987673 6.030876 43 H 7.363198 2.555099 4.506536 5.765313 5.380529 44 H 4.130784 2.333241 6.146527 3.360563 2.075366 45 H 3.542031 3.867952 6.737303 2.709355 2.045898 46 H 4.208319 4.652224 5.517022 2.616008 5.170128 47 H 3.467237 4.384603 6.609499 3.938459 5.954739 48 H 4.613209 3.474687 4.914432 3.348215 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473379 6.432115 0.000000 9 N 9.129208 11.227790 7.624288 0.000000 10 C 1.320055 1.359439 5.759807 9.917868 0.000000 11 C 2.203395 1.321520 5.650009 11.283991 2.088249 12 C 2.438258 3.602037 3.345516 9.962226 3.475048 13 C 3.300534 4.376041 2.955616 9.967324 4.273119 14 C 4.630548 5.868220 2.474322 10.036603 5.726837 15 C 5.748347 6.878738 3.182314 10.375265 6.761213 16 C 4.757179 6.436890 1.302955 8.885037 6.016051 17 C 6.084029 8.071796 2.305144 7.760267 7.402108 18 C 5.281145 7.384937 1.379649 6.862047 6.588229 19 C 8.206996 10.361453 6.482045 1.159860 9.080743 20 C 5.645836 7.873280 2.463318 5.387455 6.876736 21 C 6.530886 8.781885 3.726331 4.831211 7.723866 22 C 7.238263 9.493711 4.871032 3.508708 8.325550 23 C 7.162238 9.377779 5.079531 2.595295 8.155178 24 C 6.362638 8.529868 4.247546 3.509256 7.353317 25 C 5.553391 7.738655 2.868486 4.832012 6.673705 26 C 3.993024 4.275858 4.420604 11.308227 4.589676 27 C 4.333032 4.331938 5.187452 11.481935 4.665047 28 C 5.394778 4.861495 6.538511 12.796426 5.475882 29 C 6.088616 5.318833 7.208858 13.881467 6.153305 30 C 5.852501 5.269351 6.681944 13.747314 6.096113 31 C 4.873184 4.766464 5.351270 12.525973 5.362997 32 H 2.099298 2.151370 6.393832 9.638201 1.080838 33 H 3.231554 2.148748 6.124038 12.220254 3.147835 34 H 3.266714 5.016032 1.926172 8.129224 4.389550 35 H 5.106438 6.101014 3.316515 10.930722 6.141673 36 H 6.955792 8.969629 3.347922 7.718643 8.263009 37 H 6.896332 9.101520 4.065803 5.634878 8.114484 38 H 8.056746 10.295968 5.827852 3.491339 9.114061 39 H 6.623671 8.678075 4.887661 3.492268 7.492301 40 H 5.165521 7.236085 2.525488 5.645524 6.256366 41 H 4.125861 4.411716 4.937682 10.680932 4.472356 42 H 7.024643 6.025582 8.283565 14.883956 6.960966 43 H 6.651562 5.946610 7.440743 14.657058 6.869545 44 H 3.262684 3.968804 4.036885 10.875070 4.124946 45 H 2.522479 4.196087 2.737436 9.113415 3.756094 46 H 5.645158 6.910135 3.002221 9.651598 6.643133 47 H 6.656297 7.875464 3.486579 10.576419 7.732313 48 H 6.074653 6.861034 4.184832 11.331540 6.938792 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346061 1.553555 0.000000 14 C 4.760555 2.549273 1.563835 0.000000 15 C 5.839165 3.921331 2.560272 1.535518 0.000000 16 C 5.443041 2.968043 2.521212 1.506481 2.487523 17 C 7.220775 4.774889 4.810217 3.917146 4.683987 18 C 6.668290 4.355235 4.256208 3.668887 4.359698 19 C 10.330011 8.891756 8.888852 8.909360 9.277197 20 C 7.372354 5.318685 5.261165 4.931393 5.495150 21 C 8.340906 6.338558 6.491841 6.137530 6.787143 22 C 9.211735 7.410124 7.553879 7.334002 7.902594 23 C 9.215231 7.603510 7.587594 7.528090 7.942620 24 C 8.348210 6.779811 6.569636 6.589191 6.879333 25 C 7.384057 5.594641 5.322099 5.229821 5.568232 26 C 3.218310 2.512417 1.526218 2.538097 3.003509 27 C 3.605824 3.567775 2.533158 3.629258 3.682319 28 C 4.237436 4.702547 3.806450 4.778957 4.684962 29 C 4.539613 5.064395 4.351029 5.133799 5.126125 30 C 4.232395 4.383423 3.849074 4.427618 4.658815 31 C 3.575442 3.107891 2.562996 3.125091 3.625034 32 H 3.131901 4.461698 5.200892 6.636401 7.615736 33 H 1.080477 2.854905 3.538952 4.812982 5.838210 34 H 4.374878 2.655332 1.924541 2.488024 3.075805 35 H 4.872737 2.750056 2.166477 1.092111 2.154496 36 H 8.144725 5.732886 5.869237 4.953817 5.683900 37 H 8.579016 6.487871 6.781078 6.303468 7.067089 38 H 10.039367 8.262415 8.510249 8.263380 8.882992 39 H 8.601834 7.243066 6.914355 7.064444 7.216416 40 H 6.851687 5.129213 4.619223 4.608393 4.789577 41 H 3.912927 3.807877 2.725422 3.871168 3.833162 42 H 5.363101 6.108975 5.433883 6.185450 6.093983 43 H 4.887171 5.066497 4.698359 5.102193 5.371842 44 H 2.733686 1.090367 2.190349 2.807891 4.226824 45 H 3.309038 1.090314 2.180514 2.761917 4.198678 46 H 6.023450 4.220528 2.781793 2.169516 1.092033 47 H 6.795324 4.715385 3.510903 2.171527 1.092347 48 H 5.800455 4.242383 2.824865 2.173984 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734894 6.613656 5.702190 0.000000 20 C 3.596574 2.537509 1.474677 4.227595 0.000000 21 C 4.716934 3.034770 2.503546 3.719583 1.400251 22 C 5.972916 4.411624 3.775461 2.453550 2.420880 23 C 6.316443 5.202713 4.266763 1.435435 2.792160 24 C 5.538489 4.939349 3.764801 2.453790 2.421013 25 C 4.155877 3.756635 2.486855 3.720105 1.399864 26 C 3.866641 6.243138 5.748592 10.258954 6.749645 27 C 4.882213 7.240932 6.555033 10.498516 7.364180 28 C 6.137883 8.534793 7.909068 11.834374 8.745700 29 C 6.585735 8.991415 8.551385 12.879887 9.539348 30 C 5.874185 8.214127 7.955367 12.694198 9.079973 31 C 4.527787 6.848306 6.598245 11.451448 7.747376 32 H 6.812204 8.021504 7.119202 8.896337 7.199146 33 H 5.697744 7.609048 7.193438 11.235069 8.049796 34 H 2.452975 4.195281 3.175517 7.072093 3.772364 35 H 2.120050 4.267312 4.329118 9.790054 5.699089 36 H 3.489708 1.079779 2.208781 6.611395 2.940068 37 H 4.822887 2.753561 2.729225 4.584742 2.161140 38 H 6.859515 5.077121 4.648611 2.675377 3.403674 39 H 6.179933 5.875687 4.633382 2.675759 3.403982 40 H 3.778671 4.023027 2.686514 4.593598 2.150940 41 H 4.904131 7.143529 6.283582 9.740612 6.905669 42 H 7.650923 10.059222 9.629227 13.898545 10.611248 43 H 6.517782 8.773197 8.654890 13.585944 9.854571 44 H 3.356301 5.095663 4.951233 9.787972 6.059481 45 H 2.579476 3.930882 3.509031 8.029978 4.423361 46 H 2.771823 4.805817 4.202440 8.590604 5.102922 47 H 2.697426 4.501050 4.416726 9.468532 5.611717 48 H 3.440359 5.716479 5.412518 10.249759 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789245 2.426716 1.399145 0.000000 25 C 2.414401 2.789165 2.407568 1.386120 0.000000 26 C 8.005938 9.042521 8.998193 7.904902 6.702714 27 C 8.679016 9.581300 9.337845 8.132053 7.056868 28 C 10.062215 10.964604 10.698367 9.472429 8.421656 29 C 10.818402 11.820477 11.681112 10.510637 9.378366 30 C 10.293841 11.396459 11.419683 10.343312 9.121417 31 C 8.937346 10.064398 10.147802 9.122064 7.867766 32 H 7.957435 8.391085 8.115304 7.366395 6.878087 33 H 9.046924 10.005306 10.067689 9.182971 8.135507 34 H 5.091767 5.978430 5.818388 4.709305 3.526903 35 H 6.793380 8.061471 8.385722 7.534696 6.162450 36 H 2.942631 4.261977 5.272399 5.281509 4.281311 37 H 1.084397 2.133400 3.385690 3.873407 3.401985 38 H 2.146846 1.083862 2.157586 3.408493 3.873001 39 H 3.873219 3.408602 2.157026 1.083982 2.147637 40 H 3.395694 3.872716 3.390748 2.142439 1.083568 41 H 8.239193 9.026549 8.651157 7.392620 6.419274 42 H 11.896404 12.887334 12.719964 11.529843 10.419498 43 H 11.021438 12.176228 12.282808 11.252774 9.998141 44 H 6.996804 8.149153 8.469509 7.717600 6.493435 45 H 5.341689 6.429137 6.724678 6.024303 4.851558 46 H 6.461657 7.448818 7.319208 6.159551 4.928062 47 H 6.817035 7.974621 8.117527 7.145059 5.828683 48 H 7.844146 8.946296 8.938148 7.824765 6.542677 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443020 2.785968 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394066 1.384311 32 H 5.559787 5.492785 6.270246 7.037641 7.091089 33 H 3.049844 3.543642 3.918440 3.899901 3.445985 34 H 3.196770 3.609149 4.993490 5.876985 5.634935 35 H 2.758452 4.040153 4.998686 5.055739 4.099508 36 H 7.296787 8.316125 9.604953 10.031209 9.209442 37 H 8.304609 9.118399 10.487219 11.129028 10.480138 38 H 10.013845 10.597438 11.981622 12.807366 12.337626 39 H 8.131965 8.174681 9.462005 10.593015 10.567313 40 H 5.898297 6.137655 7.480710 8.486317 8.320388 41 H 2.146037 1.081635 2.145994 3.402901 3.867496 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410126 3.868862 3.377267 2.162205 1.083386 44 H 2.752680 3.992926 4.928489 4.987750 4.059067 45 H 3.461358 4.469138 5.690063 6.121653 5.430992 46 H 3.332386 3.678408 4.770633 5.476075 5.248245 47 H 4.010168 4.742991 5.666704 5.989901 5.425462 48 H 2.668748 3.205882 3.956648 4.270874 3.875539 31 32 33 34 35 31 C 0.000000 32 H 6.399846 0.000000 33 H 2.983865 4.162720 0.000000 34 H 4.434772 5.025372 4.939880 0.000000 35 H 2.823868 7.125630 4.717921 3.490888 0.000000 36 H 7.845967 8.835600 8.537862 5.235514 5.212384 37 H 9.101481 8.415199 9.218543 5.622245 6.806274 38 H 10.990928 9.137578 10.837029 6.999152 8.928238 39 H 9.422536 7.414253 9.463178 4.995939 8.072191 40 H 7.124751 6.525101 7.563321 2.752359 5.623869 41 H 3.367021 5.154734 4.126654 3.169568 4.522642 42 H 3.386795 7.796070 4.661901 6.930401 6.063022 43 H 2.135603 7.883640 3.961781 6.556504 4.572208 44 H 2.821691 5.161012 2.696186 3.633689 2.562623 45 H 4.113860 4.605387 3.796700 2.539862 3.070321 46 H 4.258917 7.389845 6.180194 2.647838 3.061402 47 H 4.432643 8.586488 6.758200 3.889002 2.512482 48 H 3.076709 7.833350 5.640772 3.742866 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.726894 2.457378 0.000000 39 H 6.291870 4.957347 4.303484 0.000000 40 H 4.747498 4.298108 4.956561 2.472105 0.000000 41 H 8.219266 8.790081 10.064999 7.332759 5.455356 42 H 11.095133 12.212098 13.878730 11.571454 9.507746 43 H 9.719465 11.124039 13.085629 11.529169 9.238632 44 H 5.985753 7.000175 8.945344 8.242302 6.075904 45 H 4.836401 5.447379 7.241147 6.598856 4.561268 46 H 5.816676 6.899136 8.475754 6.380810 4.040728 47 H 5.393016 7.007434 8.908436 7.556079 5.157885 48 H 6.714294 8.125847 9.936792 8.085806 5.700260 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518486 0.000000 44 H 4.475736 5.984703 4.538859 0.000000 45 H 4.538497 7.176821 6.087552 1.771947 0.000000 46 H 3.518029 6.435943 6.082672 4.762070 4.411334 47 H 4.911874 6.909345 6.005881 4.906854 4.853032 48 H 3.563907 5.172100 4.573721 4.424111 4.756271 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319102 0.0729729 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 3126.4753259798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4328697136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000116 0.000002 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3640 3504. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000646 0.000002034 0.000001149 2 9 0.000000549 0.000001799 0.000001050 3 9 -0.000001340 -0.000000634 -0.000000880 4 8 -0.000000354 -0.000000740 -0.000000012 5 7 0.000002120 -0.000000393 -0.000000402 6 7 0.000002073 -0.000001204 0.000000023 7 7 0.000002192 -0.000000994 -0.000000401 8 7 -0.000000547 0.000000003 0.000000488 9 7 -0.000000445 -0.000003145 -0.000001942 10 6 0.000001543 -0.000002243 -0.000000651 11 6 0.000001457 -0.000000627 0.000000627 12 6 0.000000550 -0.000000710 0.000000270 13 6 -0.000000224 0.000001687 -0.000000453 14 6 -0.000000814 0.000000787 0.000000808 15 6 -0.000001402 0.000001890 0.000000960 16 6 -0.000000290 0.000000887 0.000000444 17 6 -0.000000448 0.000001253 0.000000587 18 6 0.000000607 0.000000747 0.000000162 19 6 0.000000784 -0.000002470 -0.000001321 20 6 0.000000235 -0.000000557 -0.000000083 21 6 0.000000320 -0.000000391 -0.000001165 22 6 0.000001349 -0.000001292 -0.000000766 23 6 -0.000000700 -0.000001773 -0.000001282 24 6 -0.000000791 -0.000001868 -0.000000641 25 6 -0.000001325 -0.000000335 -0.000000460 26 6 -0.000000690 0.000000773 0.000000190 27 6 -0.000000897 0.000000027 -0.000000349 28 6 -0.000001480 0.000000002 0.000000575 29 6 -0.000000651 0.000000883 -0.000000009 30 6 -0.000000268 0.000001168 0.000000977 31 6 -0.000000108 0.000001064 0.000001338 32 1 0.000002336 -0.000002323 -0.000001129 33 1 0.000001818 -0.000000022 0.000000114 34 1 -0.000000123 -0.000000121 -0.000000261 35 1 -0.000000338 0.000001937 0.000000907 36 1 0.000000546 0.000001372 0.000001053 37 1 0.000000966 0.000000172 0.000000262 38 1 0.000001083 -0.000001126 -0.000000522 39 1 -0.000001147 -0.000002217 -0.000001469 40 1 -0.000001214 -0.000000955 -0.000000992 41 1 -0.000001109 -0.000000610 -0.000000647 42 1 -0.000001022 0.000000825 0.000000306 43 1 -0.000000065 0.000001890 0.000001176 44 1 0.000001356 0.000001240 0.000000376 45 1 0.000001505 0.000000356 0.000000585 46 1 -0.000002089 0.000000697 -0.000000058 47 1 -0.000002270 0.000001746 0.000000773 48 1 -0.000001884 0.000001510 0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000992 RMS 0.000000208 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 DE= -2.25D-10 DEPred=-3.63D-10 R= 6.20D-01 Trust test= 6.20D-01 RLast= 2.80D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 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 0.00277 0.00326 0.00465 0.00589 Eigenvalues --- 0.00626 0.00973 0.01101 0.01272 0.01329 Eigenvalues --- 0.01519 0.01766 0.01795 0.01980 0.02003 Eigenvalues --- 0.02073 0.02117 0.02151 0.02161 0.02175 Eigenvalues --- 0.02197 0.02217 0.02227 0.02242 0.02245 Eigenvalues --- 0.02266 0.02307 0.02351 0.02393 0.02520 Eigenvalues --- 0.02654 0.02813 0.03091 0.04442 0.04603 Eigenvalues --- 0.04836 0.04989 0.05182 0.05512 0.05548 Eigenvalues --- 0.05622 0.05958 0.06557 0.06754 0.07406 Eigenvalues --- 0.07660 0.08127 0.08605 0.09068 0.11263 Eigenvalues --- 0.12260 0.13340 0.14272 0.14879 0.15375 Eigenvalues --- 0.15669 0.15839 0.15850 0.15959 0.15995 Eigenvalues --- 0.16004 0.16016 0.16106 0.16819 0.17165 Eigenvalues --- 0.17740 0.18146 0.19866 0.20110 0.21076 Eigenvalues --- 0.22006 0.22128 0.22451 0.22714 0.22898 Eigenvalues --- 0.23502 0.23915 0.23953 0.24791 0.24895 Eigenvalues --- 0.25072 0.25313 0.25482 0.26335 0.26393 Eigenvalues --- 0.28062 0.28461 0.29635 0.29649 0.30930 Eigenvalues --- 0.31707 0.33203 0.33675 0.34418 0.34542 Eigenvalues --- 0.34617 0.34724 0.34800 0.34997 0.35282 Eigenvalues --- 0.35447 0.35477 0.35527 0.35574 0.35667 Eigenvalues --- 0.35735 0.35959 0.36210 0.36574 0.37204 Eigenvalues --- 0.38182 0.38530 0.39697 0.41257 0.42305 Eigenvalues --- 0.42821 0.43160 0.44239 0.45144 0.45802 Eigenvalues --- 0.45936 0.46250 0.46511 0.47237 0.47679 Eigenvalues --- 0.48081 0.48208 0.49087 0.50310 0.51466 Eigenvalues --- 0.51680 0.53221 0.53335 0.55331 0.59621 Eigenvalues --- 0.62316 0.65692 1.26875 Eigenvalue 1 is 7.66D-07 Eigenvector: D16 D15 D14 D19 D18 1 0.34707 0.34534 0.30719 0.19778 0.19605 D76 D55 D58 D54 D17 1 0.17221 0.16068 0.16009 0.15832 0.15791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-2.36425660D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.24521 0.07213 0.01351 0.02860 0.64055 Iteration 1 RMS(Cart)= 0.00003868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 -0.00001 -0.00001 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00001 0.00001 2.54148 R5 2.65408 0.00000 0.00000 0.00001 0.00001 2.65409 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00001 0.00001 2.49732 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00001 2.95522 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00001 0.00001 1.86063 A3 1.91279 0.00000 0.00000 -0.00001 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00001 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 -0.00001 -0.00001 1.90062 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86030 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00001 1.91788 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00001 0.00001 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 -0.00001 1.90221 A32 1.88995 0.00000 0.00000 0.00001 0.00001 1.88995 A33 1.92285 0.00000 0.00000 0.00001 0.00001 1.92287 A34 1.92530 0.00000 0.00000 -0.00001 -0.00001 1.92530 A35 1.92877 0.00000 0.00000 -0.00001 -0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00001 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15192 0.00000 0.00000 0.00001 0.00001 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 -0.00001 0.00000 2.10972 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00001 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08885 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 0.00000 0.00001 0.00000 3.14151 A85 3.14188 0.00000 0.00000 0.00001 0.00002 3.14190 D1 0.00026 0.00000 0.00000 0.00001 0.00001 0.00027 D2 3.12761 0.00000 -0.00001 0.00002 0.00001 3.12763 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 -0.00002 -0.00002 -3.11312 D5 1.26449 0.00000 -0.00001 0.00001 0.00000 1.26449 D6 -0.84895 0.00000 -0.00001 0.00001 0.00000 -0.84895 D7 -2.94998 0.00000 -0.00001 0.00001 0.00000 -2.94998 D8 0.00508 0.00000 0.00000 0.00001 0.00001 0.00509 D9 3.08666 0.00000 0.00001 -0.00002 -0.00001 3.08665 D10 -0.00609 0.00000 0.00000 -0.00001 -0.00001 -0.00610 D11 -3.14014 0.00000 0.00000 0.00000 -0.00001 -3.14015 D12 -3.08131 0.00000 -0.00001 0.00002 0.00001 -3.08130 D13 0.06782 0.00000 -0.00001 0.00003 0.00001 0.06784 D14 -1.58258 0.00000 0.00001 0.00007 0.00008 -1.58250 D15 2.55898 0.00000 0.00002 0.00008 0.00009 2.55907 D16 0.51528 0.00000 0.00002 0.00008 0.00009 0.51537 D17 1.48601 0.00000 0.00002 0.00003 0.00006 1.48606 D18 -0.65562 0.00000 0.00003 0.00004 0.00007 -0.65555 D19 -2.69932 0.00000 0.00003 0.00004 0.00007 -2.69925 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00263 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00001 0.00001 0.00413 D25 3.13782 0.00000 0.00001 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 -0.00002 -0.00002 -0.00854 D27 -3.13583 0.00000 0.00000 -0.00003 -0.00002 -3.13585 D28 0.01515 0.00000 0.00000 0.00002 0.00002 0.01517 D29 -3.13630 0.00000 0.00000 0.00003 0.00003 -3.13626 D30 0.95275 0.00000 -0.00001 0.00001 0.00000 0.95275 D31 3.07488 0.00000 -0.00001 0.00001 0.00000 3.07488 D32 -1.09200 0.00000 -0.00001 0.00001 0.00000 -1.09200 D33 3.07684 0.00000 -0.00002 0.00000 -0.00002 3.07682 D34 -1.08421 0.00000 -0.00002 0.00000 -0.00002 -1.08423 D35 1.03209 0.00000 -0.00002 0.00000 -0.00002 1.03208 D36 -1.11120 0.00000 -0.00001 0.00000 -0.00001 -1.11121 D37 1.01093 0.00000 -0.00001 0.00001 -0.00001 1.01093 D38 3.12724 0.00000 -0.00001 0.00000 -0.00001 3.12723 D39 -1.04233 0.00000 0.00000 -0.00002 -0.00002 -1.04235 D40 1.08947 0.00000 0.00000 -0.00002 -0.00002 1.08944 D41 -3.13059 0.00000 0.00000 -0.00002 -0.00001 -3.13061 D42 3.12830 0.00000 0.00000 -0.00003 -0.00003 3.12827 D43 -1.02309 0.00000 0.00000 -0.00003 -0.00003 -1.02312 D44 1.04003 0.00000 0.00000 -0.00002 -0.00002 1.04001 D45 1.02373 0.00000 0.00000 -0.00003 -0.00002 1.02370 D46 -3.12766 0.00000 0.00000 -0.00002 -0.00002 -3.12769 D47 -1.06454 0.00000 0.00000 -0.00002 -0.00002 -1.06455 D48 -0.02878 0.00000 -0.00001 0.00000 -0.00001 -0.02879 D49 -3.13849 0.00000 0.00000 -0.00002 -0.00002 -3.13851 D50 2.04346 0.00000 -0.00001 0.00000 -0.00001 2.04345 D51 -1.06625 0.00000 0.00000 -0.00001 -0.00001 -1.06627 D52 -2.13103 0.00000 -0.00001 0.00000 -0.00001 -2.13104 D53 1.04244 0.00000 0.00000 -0.00002 -0.00002 1.04243 D54 1.00705 0.00000 0.00001 0.00003 0.00004 1.00709 D55 3.10351 0.00000 0.00001 0.00003 0.00005 3.10356 D56 -1.08917 0.00000 0.00001 0.00002 0.00003 -1.08913 D57 -1.13154 0.00000 0.00001 0.00003 0.00004 -1.13150 D58 0.96492 0.00000 0.00001 0.00003 0.00005 0.96497 D59 3.05543 0.00000 0.00001 0.00002 0.00003 3.05546 D60 3.08501 0.00000 0.00001 0.00002 0.00004 3.08505 D61 -1.10171 0.00000 0.00001 0.00003 0.00004 -1.10167 D62 0.98880 0.00000 0.00001 0.00002 0.00003 0.98883 D63 2.36970 0.00000 0.00000 -0.00003 -0.00002 2.36968 D64 -0.78749 0.00000 0.00000 -0.00002 -0.00002 -0.78751 D65 -1.76455 0.00000 0.00000 -0.00003 -0.00002 -1.76457 D66 1.36145 0.00000 0.00000 -0.00002 -0.00002 1.36143 D67 0.30967 0.00000 0.00000 -0.00003 -0.00002 0.30964 D68 -2.84752 0.00000 0.00000 -0.00002 -0.00002 -2.84754 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13764 0.00000 0.00000 -0.00003 -0.00003 3.13761 D71 3.10445 0.00000 0.00000 0.00001 0.00001 3.10446 D72 -0.02644 0.00000 0.00000 -0.00001 -0.00001 -0.02645 D73 2.83197 0.00000 -0.00002 0.00001 0.00000 2.83197 D74 -0.30741 0.00000 -0.00001 0.00002 0.00001 -0.30740 D75 -0.32081 0.00000 -0.00002 0.00003 0.00001 -0.32080 D76 2.82300 0.00000 -0.00002 0.00004 0.00002 2.82302 D77 3.13259 0.00000 0.00000 0.00002 0.00003 3.13262 D78 -0.02753 0.00000 0.00000 0.00001 0.00001 -0.02753 D79 -0.01120 0.00000 0.00000 0.00002 0.00002 -0.01119 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 -0.00002 -0.00002 -3.13625 D82 -0.00115 0.00000 0.00000 -0.00002 -0.00002 -0.00118 D83 0.00753 0.00000 0.00000 -0.00001 -0.00001 0.00752 D84 -3.14057 0.00000 0.00000 -0.00001 -0.00001 -3.14059 D85 0.00728 0.00000 -0.00001 -0.00001 -0.00001 0.00727 D86 3.13921 0.00000 0.00000 -0.00001 -0.00001 3.13920 D87 -3.11603 0.00000 0.00000 0.00001 0.00001 -3.11602 D88 0.01590 0.00000 0.00000 0.00001 0.00001 0.01591 D89 3.13797 0.00000 0.00000 -0.00002 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D91 0.00602 0.00000 0.00000 -0.00002 -0.00001 0.00601 D92 -3.13155 0.00000 0.00000 -0.00001 0.00000 -3.13156 D93 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D94 0.00318 0.00000 0.00000 0.00002 0.00002 0.00320 D95 -0.00401 0.00000 0.00000 0.00002 0.00002 -0.00400 D96 3.14075 0.00000 0.00000 0.00001 0.00001 3.14076 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13507 0.00000 0.00000 -0.00001 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00001 -0.00002 -0.00001 -3.10968 D102 0.02720 0.00000 0.00001 -0.00001 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00001 0.00001 3.13863 D105 -0.02213 0.00000 -0.00001 0.00001 0.00000 -0.02213 D106 3.10873 0.00000 -0.00001 0.00002 0.00001 3.10874 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00001 0.00001 3.13917 D110 -0.00044 0.00000 0.00000 0.00001 0.00000 -0.00043 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 -0.00001 -0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00001 0.00000 3.14023 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00001 3.14116 D119 -3.14036 0.00000 0.00000 -0.00001 -0.00001 -3.14037 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 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 0.000039 0.000004 NO Predicted change in Energy=-8.751795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927699 6.677272 2 9 0 -2.006940 10.812353 2.835664 3 9 0 2.412123 9.469332 -0.000028 4 8 0 1.072981 8.393415 4.471318 5 7 0 1.117235 11.169767 5.084407 6 7 0 2.151889 10.906573 5.914525 7 7 0 2.699503 12.551045 4.462249 8 7 0 -0.511415 7.358137 6.486223 9 7 0 3.789866 4.281943 11.978557 10 6 0 3.071544 11.759426 5.502921 11 6 0 1.463889 12.145478 4.227307 12 6 0 -0.104877 10.396158 5.145353 13 6 0 -0.064471 9.169032 4.193489 14 6 0 -1.365209 8.319483 4.372194 15 6 0 -1.373811 7.104312 3.433531 16 6 0 -1.499408 7.859309 5.800378 17 6 0 -2.209287 7.235626 8.040543 18 6 0 -0.890976 7.007043 7.765326 19 6 0 2.997886 4.744268 11.268417 20 6 0 0.109657 6.428907 8.681388 21 6 0 -0.108417 6.398382 10.064216 22 6 0 0.832820 5.843564 10.916355 23 6 0 2.017514 5.316148 10.389609 24 6 0 2.251274 5.348877 9.010518 25 6 0 1.300577 5.902532 8.167327 26 6 0 0.062515 9.652376 2.751414 27 6 0 1.188044 9.325417 1.997208 28 6 0 1.313336 9.799608 0.701632 29 6 0 0.353038 10.600196 0.105840 30 6 0 -0.775501 10.932541 0.846879 31 6 0 -0.899189 10.457738 2.141323 32 1 0 4.042688 11.816742 5.973881 33 1 0 0.794281 12.524934 3.468971 34 1 0 0.904576 7.946421 5.320461 35 1 0 -2.219790 8.957102 4.135888 36 1 0 -2.757809 7.022024 8.945761 37 1 0 -1.011594 6.825491 10.485839 38 1 0 0.658233 5.825417 11.985908 39 1 0 3.169989 4.940386 8.605409 40 1 0 1.475388 5.924184 7.098173 41 1 0 1.961337 8.705376 2.430222 42 1 0 0.485545 10.953703 -0.909401 43 1 0 -1.558814 11.555814 0.432540 44 1 0 -0.946224 11.045167 4.900763 45 1 0 -0.210238 10.061471 6.177666 46 1 0 -0.494686 6.482326 3.614654 47 1 0 -2.270462 6.503009 3.599900 48 1 0 -1.365055 7.426758 2.389969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904216 0.000000 3 F 8.727967 5.419684 0.000000 4 O 4.649154 4.244119 4.789972 0.000000 5 N 5.471888 3.865884 5.515405 2.843583 0.000000 6 N 5.993703 5.175338 6.092235 3.092386 1.352360 7 N 7.660631 5.274413 5.430605 4.464476 2.190566 8 N 2.553183 5.243547 7.421299 2.764408 4.375627 9 N 9.348864 12.642852 13.126069 8.980217 10.105166 10 C 7.269036 5.813967 5.996818 4.048270 2.083789 11 C 6.607200 3.969955 5.092275 3.780255 1.344173 12 C 4.096441 3.020882 5.802521 2.419226 1.447668 13 C 4.035575 2.883987 4.879476 1.404481 2.488595 14 C 2.848913 2.997857 5.891241 2.441324 3.846283 15 C 3.717704 3.808920 5.631691 2.953909 5.045654 16 C 1.733258 4.215162 7.178925 2.944292 4.280019 17 C 1.718006 6.318599 9.539269 4.985291 5.939861 18 C 2.539609 6.326715 8.790566 4.077946 5.343080 19 C 8.191613 11.531750 12.233037 7.951232 9.114048 20 C 3.986077 7.607041 9.482221 4.744679 6.035664 21 C 4.704309 8.679833 10.820021 6.054450 7.004772 22 C 6.078625 9.902054 11.610676 6.935266 7.903224 23 C 6.760624 10.171853 11.195946 6.737053 7.951134 24 C 6.292525 9.279589 9.909286 5.591236 7.112183 25 C 4.975503 7.966973 8.981275 4.462822 6.105881 26 C 5.265218 2.373877 3.622789 2.358833 2.976199 27 C 6.429388 3.622418 2.346920 2.646334 3.596864 28 C 7.599744 4.074798 1.344896 4.030593 4.596140 29 C 7.843556 3.614754 2.351572 4.944249 5.068978 30 C 6.923835 2.342254 3.608210 4.795895 4.647082 31 C 5.599966 1.354612 4.065356 3.685072 3.637951 32 H 8.069642 6.888774 6.622437 4.774518 3.125383 33 H 6.765399 3.343778 4.897762 4.260496 2.133169 34 H 4.126951 4.781706 5.735814 0.974273 3.238967 35 H 2.848864 2.275488 6.230795 3.357469 4.114767 36 H 2.453887 7.229363 10.618129 6.047835 6.865114 37 H 4.432344 8.683949 11.343066 6.555784 7.251215 38 H 6.777321 10.756378 12.649780 7.952088 8.740909 39 H 7.114993 9.724739 9.753936 5.780274 7.444222 40 H 4.914972 7.361371 7.989368 3.627588 5.630245 41 H 6.571668 4.511204 2.587074 2.247792 3.718928 42 H 8.877724 4.500886 2.596540 5.987678 6.030874 43 H 7.363188 2.555103 4.506536 5.765313 5.380532 44 H 4.130803 2.333229 6.146504 3.360566 2.075359 45 H 3.542016 3.867937 6.737307 2.709370 2.045903 46 H 4.208311 4.652190 5.517034 2.616049 5.170160 47 H 3.467261 4.384512 6.609475 3.938479 5.954736 48 H 4.613224 3.474610 4.914394 3.348202 5.237544 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473412 6.432166 0.000000 9 N 9.129138 11.227725 7.624284 0.000000 10 C 1.320054 1.359439 5.759845 9.917792 0.000000 11 C 2.203392 1.321523 5.650058 11.283937 2.088249 12 C 2.438266 3.602043 3.345560 9.962194 3.475055 13 C 3.300495 4.376048 2.955627 9.967288 4.273096 14 C 4.630529 5.868229 2.474323 10.036598 5.726826 15 C 5.748312 6.878739 3.182308 10.375297 6.761187 16 C 4.757185 6.436911 1.302954 8.885036 6.016061 17 C 6.084049 8.071808 2.305144 7.760285 7.402125 18 C 5.281176 7.384972 1.379651 6.862053 6.588261 19 C 8.206940 10.361405 6.482043 1.159860 9.080683 20 C 5.645859 7.873310 2.463320 5.387459 6.876762 21 C 6.530903 8.781896 3.726334 4.831214 7.723882 22 C 7.238252 9.493697 4.871033 3.508711 8.325537 23 C 7.162212 9.377763 5.079530 2.595297 8.155153 24 C 6.362627 8.529882 4.247545 3.509255 7.353313 25 C 5.553402 7.738690 2.868486 4.832012 6.673724 26 C 3.992964 4.275856 4.420602 11.308176 4.589630 27 C 4.332947 4.331930 5.187447 11.481874 4.664976 28 C 5.394701 4.861492 6.538500 12.796361 5.475816 29 C 6.088560 5.318835 7.208850 13.881409 6.153258 30 C 5.852464 5.269356 6.681939 13.747265 6.096083 31 C 4.873149 4.766468 5.351266 12.525927 5.362971 32 H 2.099298 2.151367 6.393865 9.638114 1.080837 33 H 3.231552 2.148756 6.124087 12.220208 3.147838 34 H 3.266680 5.016060 1.926164 8.129178 4.389539 35 H 5.106424 6.101014 3.316521 10.930715 6.141662 36 H 6.955806 8.969626 3.347923 7.718675 8.263019 37 H 6.896358 9.101530 4.065811 5.634879 8.114505 38 H 8.056727 10.295936 5.827851 3.491345 9.114036 39 H 6.623652 8.678091 4.887658 3.492266 7.492291 40 H 5.165546 7.236148 2.525487 5.645522 6.256404 41 H 4.125767 4.411712 4.937682 10.680870 4.472278 42 H 7.024592 6.025590 8.283554 14.883896 6.960924 43 H 6.651541 5.946621 7.440740 14.657014 6.869530 44 H 3.262703 3.968789 4.036945 10.875059 4.124951 45 H 2.522515 4.196096 2.737505 9.113403 3.756118 46 H 5.645150 6.910181 3.002205 9.651629 6.643142 47 H 6.656279 7.875464 3.486597 10.576512 7.732298 48 H 6.074578 6.860998 4.184819 11.331553 6.938724 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346081 1.553550 0.000000 14 C 4.760570 2.549273 1.563838 0.000000 15 C 5.839176 3.921324 2.560269 1.535514 0.000000 16 C 5.443062 2.968059 2.521212 1.506479 2.487521 17 C 7.220778 4.774895 4.810210 3.917142 4.683996 18 C 6.668319 4.355262 4.256210 3.668888 4.359706 19 C 10.329970 8.891732 8.888823 8.909358 9.277229 20 C 7.372378 5.318707 5.261164 4.931396 5.495167 21 C 8.340909 6.338567 6.491831 6.137530 6.787160 22 C 9.211717 7.410117 7.553859 7.334000 7.902617 23 C 9.215217 7.603503 7.587574 7.528089 7.942647 24 C 8.348225 6.779822 6.569629 6.589196 6.879359 25 C 7.384091 5.594667 5.322102 5.229829 5.568254 26 C 3.218333 2.512404 1.526213 2.538095 3.003489 27 C 3.605853 3.567765 2.533160 3.629264 3.682313 28 C 4.237470 4.702537 3.806447 4.778953 4.684939 29 C 4.539645 5.064387 4.351025 5.133790 5.126085 30 C 4.232420 4.383415 3.849068 4.427603 4.658764 31 C 3.575462 3.107880 2.562987 3.125074 3.624987 32 H 3.131899 4.461705 5.200858 6.636383 7.615697 33 H 1.080479 2.854896 3.538992 4.813006 5.838238 34 H 4.374917 2.655348 1.924551 2.488034 3.075826 35 H 4.872739 2.750047 2.166479 1.092111 2.154488 36 H 8.144711 5.732881 5.869225 4.953812 5.683916 37 H 8.579015 6.487880 6.781069 6.303469 7.067107 38 H 10.039330 8.262397 8.510221 8.263373 8.883014 39 H 8.601855 7.243078 6.914349 7.064449 7.216441 40 H 6.851751 5.129258 4.619241 4.608406 4.789596 41 H 3.912962 3.807876 2.725433 3.871185 3.833177 42 H 5.363138 6.108969 5.433880 6.185438 6.093937 43 H 4.887196 5.066492 4.698353 5.102175 5.371782 44 H 2.733656 1.090368 2.190344 2.807897 4.226812 45 H 3.309031 1.090314 2.180517 2.761922 4.198687 46 H 6.023507 4.220553 2.781819 2.169521 1.092031 47 H 6.795327 4.715378 3.510900 2.171520 1.092349 48 H 5.800435 4.242349 2.824840 2.173976 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226560 1.365993 0.000000 19 C 7.734894 6.613673 5.702196 0.000000 20 C 3.596576 2.537514 1.474679 4.227599 0.000000 21 C 4.716935 3.034779 2.503550 3.719585 1.400250 22 C 5.972917 4.411637 3.775465 2.453550 2.420881 23 C 6.316443 5.202725 4.266767 1.435437 2.792162 24 C 5.538491 4.939359 3.764804 2.453791 2.421015 25 C 4.155880 3.756641 2.486856 3.720106 1.399864 26 C 3.866635 6.243128 5.748586 10.258911 6.749634 27 C 4.882209 7.240923 6.555025 10.498465 7.364166 28 C 6.137873 8.534781 7.909056 11.834319 8.745683 29 C 6.585725 8.991404 8.551377 12.879838 9.539335 30 C 5.874176 8.214117 7.955361 12.694157 9.079965 31 C 4.527778 6.848296 6.598239 11.451409 7.747367 32 H 6.812210 8.021528 7.119236 8.896270 7.199173 33 H 5.697765 7.609039 7.193461 11.235034 8.049816 34 H 2.452967 4.195261 3.175500 7.072051 3.772343 35 H 2.120053 4.267308 4.329121 9.790050 5.699093 36 H 3.489707 1.079779 2.208782 6.611424 2.940075 37 H 4.822893 2.753571 2.729231 4.584741 2.161140 38 H 6.859513 5.077132 4.648613 2.675379 3.403673 39 H 6.179934 5.875696 4.633384 2.675760 3.403983 40 H 3.778675 4.023029 2.686513 4.593598 2.150939 41 H 4.904134 7.143526 6.283578 9.740560 6.905658 42 H 7.650911 10.059210 9.629216 13.898495 10.611234 43 H 6.517772 8.773189 8.654887 13.585908 9.854565 44 H 3.356338 5.095698 4.951284 9.787969 6.059526 45 H 2.579501 3.930892 3.509074 8.029973 4.423402 46 H 2.771811 4.805810 4.202434 8.590634 5.102929 47 H 2.697439 4.501087 4.416765 9.468623 5.611772 48 H 3.440355 5.716489 5.412520 10.249773 6.538535 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407633 1.399689 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414398 2.789162 2.407567 1.386120 0.000000 26 C 8.005920 9.042492 8.998161 7.904881 6.702704 27 C 8.678995 9.581266 9.337807 8.132025 7.056853 28 C 10.062191 10.964567 10.698326 9.472397 8.421637 29 C 10.818384 11.820447 11.681076 10.510610 9.378350 30 C 10.293828 11.396435 11.419654 10.343291 9.121407 31 C 8.937332 10.064374 10.147774 9.122045 7.867757 32 H 7.957458 8.391076 8.115276 7.366383 6.878100 33 H 9.046920 10.005284 10.067677 9.182993 8.135545 34 H 5.091737 5.978393 5.818352 4.709283 3.526889 35 H 6.793380 8.061468 8.385721 7.534700 6.162457 36 H 2.942643 4.261998 5.272421 5.281527 4.281322 37 H 1.084397 2.133398 3.385687 3.873406 3.401983 38 H 2.146845 1.083861 2.157585 3.408492 3.872998 39 H 3.873218 3.408601 2.157026 1.083981 2.147636 40 H 3.395690 3.872713 3.390746 2.142438 1.083568 41 H 8.239172 9.026515 8.651119 7.392593 6.419261 42 H 11.896386 12.887304 12.719928 11.529815 10.419481 43 H 11.021430 12.176209 12.282783 11.252756 9.998132 44 H 6.996840 8.149172 8.469523 7.717628 6.493477 45 H 5.341710 6.429143 6.724689 6.024337 4.851607 46 H 6.461664 7.448834 7.319231 6.159574 4.928080 47 H 6.817094 7.974694 8.117606 7.145132 5.828747 48 H 7.844155 8.946307 8.938159 7.824774 6.542685 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405792 1.385306 0.000000 29 C 2.825213 2.428903 1.384948 0.000000 30 C 2.443021 2.785968 2.380729 1.390393 0.000000 31 C 1.394881 2.378962 2.720498 2.394068 1.384313 32 H 5.559726 5.492688 6.270151 7.037571 7.091045 33 H 3.049911 3.543733 3.918543 3.899995 3.446055 34 H 3.196772 3.609154 4.993493 5.876988 5.634937 35 H 2.758458 4.040166 4.998690 5.055738 4.099501 36 H 7.296774 8.316114 9.604939 10.031196 9.209429 37 H 8.304596 9.118382 10.487201 11.129016 10.480132 38 H 10.013809 10.597397 11.981579 12.807330 12.337597 39 H 8.131943 8.174651 9.461971 10.592985 10.567290 40 H 5.898299 6.137653 7.480702 8.486311 8.320385 41 H 2.146042 1.081635 2.145990 3.402899 3.867496 42 H 3.908193 3.404878 2.147696 1.083161 2.162222 43 H 3.410126 3.868861 3.377264 2.162202 1.083386 44 H 2.752657 3.992903 4.928461 4.987722 4.059041 45 H 3.461351 4.469138 5.690061 6.121648 5.430983 46 H 3.332397 3.678433 4.770639 5.476062 5.248223 47 H 4.010140 4.742981 5.666668 5.989837 5.425383 48 H 2.668702 3.205851 3.956599 4.270807 3.875463 31 32 33 34 35 31 C 0.000000 32 H 6.399808 0.000000 33 H 2.983922 4.162722 0.000000 34 H 4.434772 5.025345 4.939936 0.000000 35 H 2.823860 7.125615 4.717926 3.490896 0.000000 36 H 7.845952 8.835618 8.537833 5.235492 5.212376 37 H 9.101472 8.415231 9.218529 5.622217 6.806275 38 H 10.990897 9.137559 10.836986 6.999109 8.928230 39 H 9.422515 7.414231 9.463211 4.995921 8.072196 40 H 7.124751 6.525128 7.563392 2.752367 5.623883 41 H 3.367023 5.154624 4.126747 3.169580 4.522663 42 H 3.386796 7.796003 4.661997 6.930405 6.063018 43 H 2.135607 7.883614 3.961838 6.556507 4.572196 44 H 2.821665 5.161023 2.696127 3.633708 2.562619 45 H 4.113847 4.605419 3.796674 2.539892 3.070307 46 H 4.258899 7.389838 6.180272 2.647883 3.061402 47 H 4.432574 8.586467 6.758208 3.889041 2.512454 48 H 3.076636 7.833267 5.640777 3.742868 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.726913 2.457372 0.000000 39 H 6.291887 4.957346 4.303484 0.000000 40 H 4.747504 4.298106 4.956557 2.472103 0.000000 41 H 8.219262 8.790066 10.064959 7.332730 5.455358 42 H 11.095118 12.212086 13.878694 11.571423 9.507737 43 H 9.719453 11.124038 13.085605 11.529148 9.238630 44 H 5.985776 7.000215 8.945354 8.242327 6.075958 45 H 4.836394 5.447394 7.241138 6.598893 4.561339 46 H 5.816675 6.899141 8.475769 6.380835 4.040744 47 H 5.393062 7.007490 8.908509 7.556151 5.157940 48 H 6.714312 8.125859 9.936803 8.085813 5.700266 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950474 2.518481 0.000000 44 H 4.475724 5.984675 4.538837 0.000000 45 H 4.538510 7.176817 6.087543 1.771951 0.000000 46 H 3.518078 6.435924 6.082638 4.762087 4.411374 47 H 4.911892 6.909272 6.005784 4.906837 4.853046 48 H 3.563897 5.172030 4.573638 4.424069 4.756255 46 47 48 46 H 0.000000 47 H 1.775958 0.000000 48 H 1.774640 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319087 0.0729733 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767614000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343051502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000061 -0.000011 0.000013 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1364 734. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000256 0.000002627 0.000000176 2 9 -0.000000546 0.000002846 0.000001258 3 9 -0.000003331 0.000000138 0.000000464 4 8 -0.000001253 0.000001245 -0.000002294 5 7 0.000005704 -0.000001344 -0.000000302 6 7 -0.000000386 -0.000002053 0.000002436 7 7 -0.000001946 -0.000002657 -0.000001997 8 7 0.000000849 0.000001250 0.000002557 9 7 -0.000000245 -0.000002536 -0.000001712 10 6 0.000001256 -0.000001784 -0.000001686 11 6 0.000001753 0.000001900 -0.000000560 12 6 0.000002208 0.000002420 0.000001359 13 6 0.000000965 -0.000002912 0.000001797 14 6 0.000001526 0.000001823 0.000000237 15 6 -0.000004346 0.000000535 -0.000000519 16 6 -0.000002423 0.000000862 0.000001022 17 6 0.000000561 0.000001194 0.000002023 18 6 0.000000698 0.000000211 -0.000000272 19 6 -0.000000623 -0.000003690 -0.000002460 20 6 -0.000000384 -0.000000658 -0.000001095 21 6 0.000000483 0.000000897 0.000000103 22 6 -0.000000361 -0.000000880 -0.000001066 23 6 0.000001658 -0.000002203 -0.000000835 24 6 -0.000001397 -0.000000760 -0.000000557 25 6 -0.000001251 -0.000001569 -0.000001134 26 6 0.000001706 0.000000171 -0.000002612 27 6 -0.000002348 -0.000000262 0.000001040 28 6 0.000001077 -0.000000403 -0.000001600 29 6 -0.000000832 0.000000801 -0.000000249 30 6 -0.000001110 0.000000657 0.000002672 31 6 0.000000565 0.000002245 -0.000001927 32 1 0.000002614 -0.000002558 -0.000000582 33 1 0.000003413 -0.000000007 0.000001109 34 1 -0.000001328 -0.000000021 -0.000000189 35 1 -0.000000241 0.000001726 0.000001836 36 1 0.000000633 0.000000904 0.000001301 37 1 0.000000627 -0.000000065 -0.000000045 38 1 0.000001155 -0.000001200 -0.000000233 39 1 -0.000000739 -0.000002197 -0.000001570 40 1 -0.000000939 -0.000000626 -0.000001264 41 1 -0.000001337 -0.000000466 -0.000000007 42 1 -0.000000693 0.000000819 0.000000453 43 1 -0.000000165 0.000001955 0.000001463 44 1 0.000001406 0.000000242 0.000001313 45 1 0.000001281 -0.000000007 0.000000590 46 1 -0.000000879 0.000000883 0.000000297 47 1 -0.000001479 0.000001844 0.000000489 48 1 -0.000001810 0.000000665 0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005704 RMS 0.000001566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004365 RMS 0.000000749 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 DE= 4.88D-10 DEPred=-8.75D-11 R=-5.58D+00 Trust test=-5.58D+00 RLast= 2.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 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 0.00261 0.00367 0.00416 0.00535 Eigenvalues --- 0.00723 0.00863 0.01088 0.01219 0.01491 Eigenvalues --- 0.01598 0.01772 0.01906 0.01968 0.02019 Eigenvalues --- 0.02042 0.02102 0.02141 0.02165 0.02182 Eigenvalues --- 0.02200 0.02219 0.02233 0.02242 0.02245 Eigenvalues --- 0.02276 0.02312 0.02356 0.02386 0.02517 Eigenvalues --- 0.02579 0.02902 0.03208 0.04349 0.04611 Eigenvalues --- 0.04942 0.04996 0.05258 0.05435 0.05553 Eigenvalues --- 0.05615 0.05939 0.06233 0.07009 0.07133 Eigenvalues --- 0.07647 0.08107 0.08438 0.09115 0.11788 Eigenvalues --- 0.12118 0.13643 0.14829 0.15140 0.15310 Eigenvalues --- 0.15727 0.15818 0.15891 0.15958 0.15998 Eigenvalues --- 0.16006 0.16022 0.16122 0.16446 0.17049 Eigenvalues --- 0.17841 0.18658 0.19572 0.20152 0.21762 Eigenvalues --- 0.21864 0.21987 0.22477 0.22791 0.22996 Eigenvalues --- 0.23694 0.23980 0.24200 0.24768 0.24927 Eigenvalues --- 0.25068 0.25130 0.25579 0.26351 0.27617 Eigenvalues --- 0.28338 0.28565 0.29382 0.29705 0.31349 Eigenvalues --- 0.32140 0.33587 0.34000 0.34335 0.34533 Eigenvalues --- 0.34605 0.34682 0.34840 0.35175 0.35358 Eigenvalues --- 0.35439 0.35512 0.35571 0.35597 0.35634 Eigenvalues --- 0.35767 0.36066 0.36220 0.36452 0.37586 Eigenvalues --- 0.38153 0.39121 0.39586 0.41344 0.42183 Eigenvalues --- 0.42982 0.43169 0.44338 0.45243 0.45967 Eigenvalues --- 0.45987 0.46349 0.46478 0.47282 0.47501 Eigenvalues --- 0.48128 0.48815 0.49321 0.50291 0.51483 Eigenvalues --- 0.52141 0.52963 0.53591 0.55287 0.59624 Eigenvalues --- 0.62007 0.67023 1.27062 Eigenvalue 1 is 1.41D-06 Eigenvector: D73 D74 D75 D76 D63 1 -0.30913 -0.29693 -0.28244 -0.27024 0.24801 D65 D67 D64 D66 D68 1 0.24214 0.23927 0.23420 0.22833 0.22546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-2.69029152D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06817 0.50123 0.28077 0.03330 0.11652 Iteration 1 RMS(Cart)= 0.00006539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00001 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 -0.00001 0.00000 -0.00001 2.54148 R5 2.65409 0.00000 -0.00001 0.00000 -0.00001 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73570 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49732 0.00000 0.00000 0.00000 -0.00001 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 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 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 0.00000 2.63381 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 -0.00001 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 -0.00001 0.00000 -0.00001 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 -0.00001 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00001 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90062 0.00000 0.00001 0.00000 0.00001 1.90063 A17 1.86030 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 -0.00001 0.00000 1.93134 A19 1.91788 0.00000 -0.00001 0.00001 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91354 0.00000 0.00000 0.00001 0.00000 1.91354 A22 1.92945 0.00000 0.00000 -0.00001 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00001 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90221 0.00000 0.00001 0.00000 0.00001 1.90222 A32 1.88995 0.00000 -0.00001 0.00000 -0.00001 1.88995 A33 1.92287 0.00000 -0.00001 0.00000 -0.00001 1.92286 A34 1.92530 0.00000 0.00001 0.00000 0.00001 1.92530 A35 1.92877 0.00000 0.00001 0.00000 0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15192 0.00000 -0.00001 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00001 2.10973 A44 2.24729 0.00000 0.00000 0.00000 -0.00001 2.24729 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00001 0.00000 0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 -0.00001 0.00000 -0.00001 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 0.00000 0.00000 -0.00001 2.08884 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 -0.00001 -0.00002 -0.00002 3.14149 A85 3.14190 0.00000 -0.00001 -0.00001 -0.00002 3.14187 D1 0.00027 0.00000 -0.00001 -0.00001 -0.00001 0.00025 D2 3.12763 0.00000 -0.00001 -0.00001 -0.00002 3.12761 D3 0.00807 0.00000 0.00000 0.00001 0.00001 0.00807 D4 -3.11312 0.00000 0.00002 0.00001 0.00002 -3.11309 D5 1.26449 0.00000 -0.00001 -0.00004 -0.00005 1.26444 D6 -0.84895 0.00000 -0.00001 -0.00004 -0.00005 -0.84900 D7 -2.94998 0.00000 -0.00001 -0.00004 -0.00005 -2.95003 D8 0.00509 0.00000 -0.00001 0.00000 -0.00001 0.00508 D9 3.08665 0.00000 0.00002 0.00001 0.00002 3.08668 D10 -0.00610 0.00000 0.00001 0.00000 0.00001 -0.00608 D11 -3.14015 0.00000 0.00001 -0.00001 0.00000 -3.14015 D12 -3.08130 0.00000 -0.00002 -0.00001 -0.00003 -3.08133 D13 0.06784 0.00000 -0.00003 -0.00001 -0.00004 0.06780 D14 -1.58250 0.00000 -0.00007 0.00000 -0.00007 -1.58257 D15 2.55907 0.00000 -0.00008 0.00001 -0.00007 2.55900 D16 0.51537 0.00000 -0.00008 0.00001 -0.00007 0.51530 D17 1.48606 0.00000 -0.00003 0.00000 -0.00003 1.48604 D18 -0.65555 0.00000 -0.00004 0.00001 -0.00003 -0.65558 D19 -2.69925 0.00000 -0.00004 0.00001 -0.00003 -2.69928 D20 -0.00263 0.00000 0.00001 -0.00001 0.00001 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00413 0.00000 -0.00001 0.00000 -0.00001 0.00412 D25 3.13782 0.00000 0.00000 0.00001 0.00001 3.13783 D26 -0.00854 0.00000 0.00001 0.00001 0.00002 -0.00853 D27 -3.13585 0.00000 0.00002 0.00001 0.00003 -3.13583 D28 0.01517 0.00000 -0.00001 0.00000 -0.00001 0.01515 D29 -3.13626 0.00000 -0.00003 0.00000 -0.00003 -3.13629 D30 0.95275 0.00000 -0.00002 -0.00001 -0.00003 0.95272 D31 3.07488 0.00000 -0.00001 -0.00001 -0.00003 3.07485 D32 -1.09200 0.00000 -0.00001 -0.00001 -0.00002 -1.09202 D33 3.07682 0.00000 0.00000 -0.00002 -0.00002 3.07680 D34 -1.08423 0.00000 0.00000 -0.00002 -0.00002 -1.08425 D35 1.03208 0.00000 0.00000 -0.00002 -0.00001 1.03206 D36 -1.11121 0.00000 -0.00001 -0.00002 -0.00002 -1.11123 D37 1.01093 0.00000 -0.00001 -0.00002 -0.00003 1.01090 D38 3.12723 0.00000 0.00000 -0.00002 -0.00002 3.12721 D39 -1.04235 0.00000 0.00002 0.00002 0.00004 -1.04231 D40 1.08944 0.00000 0.00002 0.00002 0.00004 1.08948 D41 -3.13061 0.00000 0.00001 0.00002 0.00003 -3.13058 D42 3.12827 0.00000 0.00003 0.00002 0.00004 3.12831 D43 -1.02312 0.00000 0.00002 0.00001 0.00004 -1.02309 D44 1.04001 0.00000 0.00002 0.00001 0.00003 1.04004 D45 1.02370 0.00000 0.00002 0.00002 0.00004 1.02375 D46 -3.12769 0.00000 0.00002 0.00002 0.00004 -3.12765 D47 -1.06455 0.00000 0.00001 0.00002 0.00003 -1.06452 D48 -0.02879 0.00000 0.00001 -0.00002 0.00000 -0.02880 D49 -3.13851 0.00000 0.00002 -0.00001 0.00001 -3.13850 D50 2.04345 0.00000 0.00001 -0.00001 0.00000 2.04345 D51 -1.06627 0.00000 0.00001 -0.00001 0.00001 -1.06626 D52 -2.13104 0.00000 0.00001 -0.00001 0.00000 -2.13104 D53 1.04243 0.00000 0.00001 -0.00001 0.00001 1.04244 D54 1.00709 0.00000 -0.00004 0.00001 -0.00003 1.00706 D55 3.10356 0.00000 -0.00004 0.00001 -0.00003 3.10353 D56 -1.08913 0.00000 -0.00003 0.00001 -0.00002 -1.08915 D57 -1.13150 0.00000 -0.00004 0.00002 -0.00002 -1.13152 D58 0.96497 0.00000 -0.00004 0.00002 -0.00002 0.96494 D59 3.05546 0.00000 -0.00003 0.00002 -0.00001 3.05545 D60 3.08505 0.00000 -0.00003 0.00002 -0.00002 3.08503 D61 -1.10167 0.00000 -0.00004 0.00002 -0.00002 -1.10169 D62 0.98883 0.00000 -0.00003 0.00002 -0.00001 0.98882 D63 2.36968 0.00000 0.00002 0.00004 0.00006 2.36974 D64 -0.78751 0.00000 0.00002 0.00003 0.00005 -0.78746 D65 -1.76457 0.00000 0.00002 0.00003 0.00006 -1.76451 D66 1.36143 0.00000 0.00002 0.00003 0.00005 1.36148 D67 0.30964 0.00000 0.00003 0.00003 0.00006 0.30970 D68 -2.84754 0.00000 0.00002 0.00003 0.00005 -2.84749 D69 -0.01467 0.00000 0.00001 0.00000 0.00000 -0.01466 D70 3.13761 0.00000 0.00003 -0.00001 0.00002 3.13763 D71 3.10446 0.00000 -0.00001 0.00000 -0.00001 3.10445 D72 -0.02645 0.00000 0.00001 -0.00001 0.00000 -0.02645 D73 2.83197 0.00000 -0.00002 -0.00005 -0.00007 2.83190 D74 -0.30740 0.00000 -0.00003 -0.00004 -0.00007 -0.30747 D75 -0.32080 0.00000 -0.00004 -0.00004 -0.00008 -0.32088 D76 2.82302 0.00000 -0.00005 -0.00004 -0.00009 2.82293 D77 3.13262 0.00000 -0.00003 0.00001 -0.00001 3.13260 D78 -0.02753 0.00000 -0.00001 0.00000 -0.00001 -0.02753 D79 -0.01119 0.00000 -0.00002 0.00001 -0.00001 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13625 0.00000 0.00002 -0.00001 0.00001 -3.13624 D82 -0.00118 0.00000 0.00002 -0.00001 0.00001 -0.00117 D83 0.00752 0.00000 0.00001 0.00000 0.00001 0.00753 D84 -3.14059 0.00000 0.00002 -0.00001 0.00001 -3.14058 D85 0.00727 0.00000 0.00001 -0.00001 0.00000 0.00727 D86 3.13920 0.00000 0.00001 -0.00001 0.00000 3.13920 D87 -3.11602 0.00000 -0.00001 0.00000 0.00000 -3.11603 D88 0.01591 0.00000 -0.00001 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00002 0.00000 0.00001 3.13797 D90 0.00039 0.00000 0.00001 0.00000 0.00001 0.00040 D91 0.00601 0.00000 0.00001 0.00000 0.00001 0.00602 D92 -3.13156 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 -3.14156 0.00000 -0.00003 0.00001 -0.00001 -3.14157 D94 0.00320 0.00000 -0.00002 0.00001 -0.00001 0.00319 D95 -0.00400 0.00000 -0.00002 0.00001 -0.00001 -0.00400 D96 3.14076 0.00000 -0.00001 0.00001 0.00000 3.14075 D97 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 -0.00001 0.00000 0.00000 0.00335 D101 -3.10968 0.00000 0.00001 0.00000 0.00002 -3.10966 D102 0.02720 0.00000 0.00000 0.00000 0.00001 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 -0.00001 0.00000 -0.00001 3.13863 D105 -0.02213 0.00000 -0.00001 0.00000 -0.00001 -0.02214 D106 3.10874 0.00000 -0.00001 -0.00001 -0.00002 3.10872 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 3.13917 0.00000 -0.00001 0.00000 -0.00001 3.13917 D110 -0.00043 0.00000 -0.00001 0.00000 0.00000 -0.00043 D111 0.00233 0.00000 0.00000 0.00000 0.00001 0.00234 D112 -3.13727 0.00000 0.00000 0.00001 0.00001 -3.13726 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14023 0.00000 0.00000 0.00000 -0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00001 0.00000 0.00001 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13177 0.00000 0.00000 -0.00001 -0.00001 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 -0.00001 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-5.166655D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992935 7.927617 6.677230 2 9 0 -2.006951 10.812387 2.835681 3 9 0 2.412083 9.469398 -0.000069 4 8 0 1.072970 8.393368 4.471244 5 7 0 1.117265 11.169689 5.084425 6 7 0 2.151877 10.906502 5.914597 7 7 0 2.699558 12.550956 4.462321 8 7 0 -0.511403 7.358181 6.486224 9 7 0 3.789852 4.282025 11.978598 10 6 0 3.071552 11.759348 5.503019 11 6 0 1.463955 12.145396 4.227333 12 6 0 -0.104862 10.396105 5.145349 13 6 0 -0.064480 9.168997 4.193455 14 6 0 -1.365218 8.319454 4.372169 15 6 0 -1.373823 7.104266 3.433524 16 6 0 -1.499412 7.859296 5.800359 17 6 0 -2.209298 7.235575 8.040513 18 6 0 -0.890972 7.007059 7.765315 19 6 0 2.997884 4.744329 11.268430 20 6 0 0.109667 6.428949 8.681383 21 6 0 -0.108394 6.398473 10.064214 22 6 0 0.832842 5.843663 10.916358 23 6 0 2.017522 5.316211 10.389615 24 6 0 2.251272 5.348903 9.010522 25 6 0 1.300575 5.902546 8.167324 26 6 0 0.062489 9.652376 2.751386 27 6 0 1.188008 9.325426 1.997165 28 6 0 1.313303 9.799660 0.701604 29 6 0 0.353014 10.600281 0.105843 30 6 0 -0.775520 10.932614 0.846897 31 6 0 -0.899209 10.457770 2.141324 32 1 0 4.042676 11.816666 5.974020 33 1 0 0.794388 12.524845 3.468960 34 1 0 0.904591 7.946396 5.320403 35 1 0 -2.219800 8.957071 4.135866 36 1 0 -2.757821 7.021926 8.945720 37 1 0 -1.011563 6.825607 10.485829 38 1 0 0.658267 5.825547 11.985915 39 1 0 3.169978 4.940387 8.605418 40 1 0 1.475375 5.924168 7.098166 41 1 0 1.961295 8.705367 2.430164 42 1 0 0.485526 10.953824 -0.909384 43 1 0 -1.558826 11.555914 0.432586 44 1 0 -0.946201 11.045129 4.900774 45 1 0 -0.210231 10.061397 6.177654 46 1 0 -0.494680 6.482303 3.614646 47 1 0 -2.270459 6.502949 3.599916 48 1 0 -1.365085 7.426691 2.389955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904239 0.000000 3 F 8.727980 5.419683 0.000000 4 O 4.649181 4.244129 4.789958 0.000000 5 N 5.471910 3.865908 5.515399 2.843574 0.000000 6 N 5.993701 5.175368 6.092311 3.092435 1.352359 7 N 7.660650 5.274449 5.430614 4.464460 2.190562 8 N 2.553183 5.243536 7.421321 2.764416 4.375522 9 N 9.348852 12.642843 13.126139 8.980254 10.105060 10 C 7.269039 5.814002 5.996895 4.048297 2.083784 11 C 6.607233 3.969987 5.092233 3.780221 1.344174 12 C 4.096469 3.020894 5.802511 2.419228 1.447667 13 C 4.035594 2.884003 4.879472 1.404478 2.488597 14 C 2.848914 2.997888 5.891251 2.441319 3.846280 15 C 3.717669 3.808993 5.631740 2.953886 5.045658 16 C 1.733257 4.215170 7.178941 2.944305 4.279984 17 C 1.718008 6.318608 9.539292 4.985324 5.939842 18 C 2.539607 6.326707 8.790590 4.077968 5.343002 19 C 8.191603 11.531737 12.233091 7.951260 9.113940 20 C 3.986073 7.607025 9.482250 4.744699 6.035559 21 C 4.704308 8.679795 10.820035 6.054465 7.004644 22 C 6.078622 9.902019 11.610699 6.935284 7.903094 23 C 6.760616 10.171837 11.195989 6.737077 7.951020 24 C 6.292513 9.279589 9.909343 5.591262 7.112085 25 C 4.975493 7.966975 8.981324 4.462848 6.105789 26 C 5.265232 2.373881 3.622786 2.358831 2.976217 27 C 6.429398 3.622420 2.346920 2.646324 3.596872 28 C 7.599760 4.074800 1.344892 4.030583 4.596143 29 C 7.843573 3.614754 2.351570 4.944242 5.068983 30 C 6.923852 2.342251 3.608209 4.795892 4.647095 31 C 5.599983 1.354614 4.065354 3.685074 3.637973 32 H 8.069636 6.888812 6.622555 4.774564 3.125378 33 H 6.765451 3.343809 4.897638 4.260432 2.133173 34 H 4.126989 4.781717 5.735808 0.974273 3.238909 35 H 2.848868 2.275518 6.230793 3.357466 4.114784 36 H 2.453895 7.229382 10.618152 6.047872 6.865116 37 H 4.432345 8.683891 11.343061 6.555791 7.251077 38 H 6.777324 10.756335 12.649796 7.952105 8.740772 39 H 7.114981 9.724754 9.754012 5.780304 7.444140 40 H 4.914956 7.361390 7.989431 3.627616 5.630176 41 H 6.571671 4.511203 2.587080 2.247770 3.718921 42 H 8.877744 4.500885 2.596536 5.987669 6.030874 43 H 7.363205 2.555096 4.506536 5.765311 5.380544 44 H 4.130835 2.333231 6.146484 3.360563 2.075364 45 H 3.542038 3.867941 6.737303 2.709384 2.045900 46 H 4.208281 4.652244 5.517080 2.616000 5.170126 47 H 3.467206 4.384603 6.609532 3.938453 5.954738 48 H 4.613193 3.474709 4.914455 3.348185 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473299 6.432058 0.000000 9 N 9.129007 11.227572 7.624283 0.000000 10 C 1.320055 1.359439 5.759733 9.917632 0.000000 11 C 2.203396 1.321519 5.649960 11.283816 2.088247 12 C 2.438261 3.602039 3.345475 9.962131 3.475049 13 C 3.300529 4.376053 2.955603 9.967287 4.273121 14 C 4.630535 5.868231 2.474323 10.036600 5.726832 15 C 5.748329 6.878757 3.182329 10.375301 6.761210 16 C 4.757145 6.436876 1.302954 8.885033 6.016023 17 C 6.084001 8.071778 2.305145 7.760268 7.402079 18 C 5.281074 7.384881 1.379649 6.862046 6.588158 19 C 8.206805 10.361253 6.482038 1.159860 9.080523 20 C 5.645725 7.873182 2.463316 5.387454 6.876621 21 C 6.530733 8.781734 3.726321 4.831205 7.723700 22 C 7.238081 9.493525 4.871022 3.508699 8.325346 23 C 7.162067 9.377608 5.079525 2.595295 8.154987 24 C 6.362510 8.529752 4.247546 3.509264 7.353179 25 C 5.553294 7.738576 2.868490 4.832018 6.673605 26 C 3.993029 4.275886 4.420600 11.308198 4.589692 27 C 4.333026 4.331954 5.187456 11.481920 4.665053 28 C 5.394775 4.861515 6.538517 12.796413 5.475892 29 C 6.088621 5.318863 7.208862 13.881445 6.153324 30 C 5.852514 5.269392 6.681942 13.747281 6.096140 31 C 4.873200 4.766506 5.351262 12.525936 5.363025 32 H 2.099298 2.151367 6.393753 9.637929 1.080838 33 H 3.231555 2.148748 6.124001 12.220099 3.147833 34 H 3.266652 5.015993 1.926181 8.129201 4.389495 35 H 5.106440 6.101038 3.316513 10.930710 6.141682 36 H 6.955772 8.969617 3.347922 7.718642 8.262986 37 H 6.896174 9.101356 4.065788 5.634870 8.114309 38 H 8.056543 10.295750 5.827838 3.491323 9.113829 39 H 6.623562 8.677978 4.887665 3.492281 7.492182 40 H 5.165476 7.236064 2.525500 5.645534 6.256324 41 H 4.125844 4.411718 4.937689 10.680926 4.472349 42 H 7.024648 6.025611 8.283570 14.883936 6.960985 43 H 6.651579 5.946656 7.440739 14.657019 6.869576 44 H 3.262689 3.968792 4.036866 10.874988 4.124942 45 H 2.522490 4.196087 2.737389 9.113328 3.756098 46 H 5.645137 6.910156 3.002232 9.651639 6.643129 47 H 6.656282 7.875481 3.486614 10.576492 7.732309 48 H 6.074637 6.861058 4.184840 11.331565 6.938792 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346073 1.553553 0.000000 14 C 4.760569 2.549271 1.563835 0.000000 15 C 5.839187 3.921328 2.560272 1.535517 0.000000 16 C 5.443033 2.968031 2.521208 1.506480 2.487520 17 C 7.220766 4.774890 4.810221 3.917144 4.683974 18 C 6.668245 4.355206 4.256201 3.668886 4.359703 19 C 10.329849 8.891666 8.888815 8.909354 9.277224 20 C 7.372274 5.318636 5.261149 4.931391 5.495164 21 C 8.340778 6.338478 6.491806 6.137519 6.787157 22 C 9.211580 7.410031 7.553838 7.333991 7.902614 23 C 9.215092 7.603431 7.587562 7.528085 7.942643 24 C 8.348118 6.779762 6.569624 6.589195 6.879355 25 C 7.383996 5.594610 5.322097 5.229828 5.568250 26 C 3.218334 2.512409 1.526217 2.538103 3.003526 27 C 3.605831 3.567762 2.533156 3.629267 3.682344 28 C 4.237444 4.702533 3.806448 4.778968 4.684996 29 C 4.539631 5.064382 4.351028 5.133812 5.126163 30 C 4.232427 4.383414 3.849075 4.427628 4.658847 31 C 3.575480 3.107887 2.562996 3.125096 3.625055 32 H 3.131897 4.461699 5.200893 6.636394 7.615727 33 H 1.080477 2.854902 3.538963 4.813003 5.838242 34 H 4.374847 2.655317 1.924542 2.488041 3.075820 35 H 4.872764 2.750061 2.166480 1.092111 2.154495 36 H 8.144723 5.732895 5.869244 4.953816 5.683884 37 H 8.578876 6.487779 6.781033 6.303450 7.067099 38 H 10.039184 8.262306 8.510197 8.263364 8.883013 39 H 8.601761 7.243032 6.914353 7.064452 7.216439 40 H 6.851677 5.129216 4.619244 4.608408 4.789589 41 H 3.912922 3.807864 2.725419 3.871175 3.833180 42 H 5.363117 6.108961 5.433883 6.185464 6.094024 43 H 4.887208 5.066489 4.698360 5.102203 5.371874 44 H 2.733672 1.090367 2.190343 2.807900 4.226829 45 H 3.309033 1.090314 2.180520 2.761907 4.198669 46 H 6.023475 4.220528 2.781801 2.169516 1.092033 47 H 6.795344 4.715383 3.510904 2.171527 1.092348 48 H 5.800483 4.242379 2.824857 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734888 6.613660 5.702190 0.000000 20 C 3.596572 2.537510 1.474677 4.227594 0.000000 21 C 4.716926 3.034781 2.503546 3.719583 1.400250 22 C 5.972908 4.411634 3.775460 2.453548 2.420879 23 C 6.316438 5.202715 4.266762 1.435435 2.792160 24 C 5.538488 4.939345 3.764799 2.453791 2.421012 25 C 4.155878 3.756628 2.486853 3.720105 1.399864 26 C 3.866641 6.243141 5.748589 10.258924 6.749636 27 C 4.882218 7.240940 6.555038 10.498498 7.364181 28 C 6.137890 8.534802 7.909074 11.834357 8.745702 29 C 6.585742 8.991423 8.551389 12.879863 9.539346 30 C 5.874189 8.214130 7.955364 12.694165 9.079964 31 C 4.527787 6.848307 6.598238 11.451411 7.747361 32 H 6.812171 8.021469 7.119125 8.896085 7.199019 33 H 5.697744 7.609048 7.193404 11.234926 8.049730 34 H 2.452993 4.195303 3.175530 7.072068 3.772365 35 H 2.120049 4.267310 4.329114 9.790041 5.699083 36 H 3.489710 1.079779 2.208779 6.611398 2.940066 37 H 4.822876 2.753581 2.729224 4.584742 2.161139 38 H 6.859506 5.077135 4.648611 2.675373 3.403673 39 H 6.179934 5.875679 4.633381 2.675760 3.403981 40 H 3.778675 4.023011 2.686510 4.593600 2.150939 41 H 4.904136 7.143539 6.283591 9.740601 6.905675 42 H 7.650931 10.059230 9.629232 13.898523 10.611248 43 H 6.517784 8.773198 8.654885 13.585906 9.854558 44 H 3.356312 5.095692 4.951228 9.787898 6.059454 45 H 2.579455 3.930875 3.508996 8.029896 4.423310 46 H 2.771811 4.805791 4.202436 8.590633 5.102931 47 H 2.697433 4.501043 4.416748 9.468595 5.611754 48 H 3.440356 5.716470 5.412519 10.249775 6.538536 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407633 1.399690 0.000000 24 C 2.789245 2.426714 1.399145 0.000000 25 C 2.414400 2.789163 2.407568 1.386119 0.000000 26 C 8.005907 9.042484 8.998169 7.904900 6.702721 27 C 8.678997 9.581275 9.337833 8.132062 7.056886 28 C 10.062195 10.964578 10.698355 9.472441 8.421677 29 C 10.818375 11.820444 11.681095 10.510645 9.378383 30 C 10.293805 11.396417 11.419657 10.343311 9.121426 31 C 8.937307 10.064354 10.147772 9.122058 7.867769 32 H 7.957254 8.390858 8.115088 7.366236 6.877973 33 H 9.046813 10.005169 10.067569 9.182895 8.135459 34 H 5.091752 5.978407 5.818368 4.709299 3.526909 35 H 6.793362 8.061452 8.385711 7.534695 6.162453 36 H 2.942650 4.261993 5.272400 5.281498 4.281296 37 H 1.084398 2.133402 3.385690 3.873406 3.401984 38 H 2.146847 1.083861 2.157584 3.408492 3.873000 39 H 3.873219 3.408600 2.157025 1.083981 2.147636 40 H 3.395693 3.872715 3.390749 2.142440 1.083569 41 H 8.239180 9.026531 8.651151 7.392635 6.419296 42 H 11.896378 12.887302 12.719948 11.529854 10.419518 43 H 11.021398 12.176181 12.282777 11.252770 9.998146 44 H 6.996746 8.149080 8.469448 7.717568 6.493421 45 H 5.341604 6.429044 6.724604 6.024262 4.851532 46 H 6.461669 7.448837 7.319231 6.159572 4.928076 47 H 6.817080 7.974677 8.117583 7.145105 5.828721 48 H 7.844154 8.946307 8.938161 7.824778 6.542687 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443020 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559803 5.492793 6.270260 7.037663 7.091118 33 H 3.049863 3.543642 3.918439 3.899912 3.446016 34 H 3.196773 3.609149 4.993490 5.876988 5.634938 35 H 2.758455 4.040158 4.998693 5.055749 4.099516 36 H 7.296793 8.316134 9.604963 10.031218 9.209448 37 H 8.304566 9.118367 10.487185 11.128987 10.480087 38 H 10.013796 10.597401 11.981583 12.807318 12.337569 39 H 8.131976 8.174703 9.462032 10.593039 10.567327 40 H 5.898329 6.137698 7.480756 8.486360 8.320422 41 H 2.146037 1.081635 2.145994 3.402901 3.867495 42 H 3.908192 3.404877 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752650 3.992889 4.928446 4.987706 4.059028 45 H 3.461356 4.469140 5.690060 6.121644 5.430980 46 H 3.332419 3.678455 4.770689 5.476133 5.248293 47 H 4.010180 4.743014 5.666733 5.989932 5.425485 48 H 2.668759 3.205895 3.956675 4.270914 3.875579 31 32 33 34 35 31 C 0.000000 32 H 6.399874 0.000000 33 H 2.983905 4.162717 0.000000 34 H 4.434776 5.025314 4.939856 0.000000 35 H 2.823872 7.125637 4.717955 3.490904 0.000000 36 H 7.845971 8.835570 8.537869 5.235535 5.212384 37 H 9.101428 8.415011 9.218417 5.622227 6.806247 38 H 10.990869 9.137320 10.836865 6.999123 8.928213 39 H 9.422543 7.414112 9.463119 4.995938 8.072196 40 H 7.124779 6.525049 7.563320 2.752388 5.623882 41 H 3.367021 5.154730 4.126642 3.169566 4.522646 42 H 3.386795 7.796093 4.661910 6.930403 6.063032 43 H 2.135603 7.883674 3.961820 6.556508 4.572215 44 H 2.821659 5.161010 2.696164 3.633684 2.562640 45 H 4.113850 4.605394 3.796691 2.539869 3.070309 46 H 4.258950 7.389836 6.180229 2.647855 3.061403 47 H 4.432654 8.586479 6.758230 3.889030 2.512474 48 H 3.076735 7.833344 5.640811 3.742866 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336641 0.000000 38 H 4.726920 2.457380 0.000000 39 H 6.291853 4.957347 4.303482 0.000000 40 H 4.747471 4.298106 4.956559 2.472107 0.000000 41 H 8.219276 8.790058 10.064970 7.332786 5.455404 42 H 11.095143 12.212057 13.878682 11.571481 9.507791 43 H 9.719470 11.123983 13.085566 11.529179 9.238664 44 H 5.985793 7.000105 8.945255 8.242281 6.075920 45 H 4.836402 5.447278 7.241037 6.598833 4.561280 46 H 5.816644 6.899143 8.475775 6.380833 4.040735 47 H 5.393003 7.007476 8.908496 7.556124 5.157908 48 H 6.714283 8.125851 9.936804 8.085820 5.700267 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950474 2.518486 0.000000 44 H 4.475704 5.984656 4.538823 0.000000 45 H 4.538505 7.176811 6.087536 1.771949 0.000000 46 H 3.518071 6.436004 6.082717 4.762077 4.411330 47 H 4.911894 6.909380 6.005902 4.906861 4.853022 48 H 3.563907 5.172144 4.573764 4.424112 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319098 0.0729737 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4776948002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4352385826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000050 0.000001 -0.000010 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3672 3473. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3648 3507. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000072 0.000001864 0.000000854 2 9 0.000000519 0.000001548 0.000001340 3 9 -0.000001333 -0.000000574 -0.000000743 4 8 0.000000248 0.000000393 -0.000000157 5 7 0.000001670 0.000000110 -0.000000602 6 7 0.000001006 -0.000000755 -0.000000556 7 7 0.000002033 -0.000001633 -0.000000024 8 7 -0.000000651 -0.000000530 0.000000325 9 7 -0.000000011 -0.000003613 -0.000002363 10 6 0.000003419 -0.000001847 -0.000000176 11 6 0.000000361 -0.000001481 -0.000000230 12 6 0.000001333 0.000000838 0.000000350 13 6 -0.000000613 0.000000351 -0.000000271 14 6 -0.000000026 0.000001456 0.000000411 15 6 -0.000001744 0.000001463 0.000000249 16 6 -0.000001143 0.000000833 0.000001253 17 6 0.000000803 0.000001363 0.000001198 18 6 0.000000490 0.000000463 0.000000134 19 6 0.000000126 -0.000001892 -0.000000452 20 6 -0.000000039 -0.000000461 -0.000000483 21 6 0.000000558 0.000000118 -0.000000206 22 6 0.000000081 -0.000001226 -0.000000354 23 6 0.000000124 -0.000002237 -0.000001788 24 6 -0.000000397 -0.000001628 -0.000001136 25 6 -0.000001389 -0.000000878 -0.000000935 26 6 -0.000000375 -0.000000012 -0.000000135 27 6 -0.000000995 -0.000000022 -0.000000337 28 6 -0.000001465 0.000000265 0.000000061 29 6 -0.000000511 0.000000396 0.000000098 30 6 -0.000000507 0.000001150 0.000001159 31 6 -0.000000138 0.000001737 0.000000821 32 1 0.000002476 -0.000002464 -0.000000900 33 1 0.000001872 0.000000150 0.000000666 34 1 -0.000000940 -0.000000314 0.000000112 35 1 -0.000000237 0.000002067 0.000000878 36 1 0.000000361 0.000001590 0.000001088 37 1 0.000000893 0.000000001 0.000000202 38 1 0.000000936 -0.000001189 -0.000000432 39 1 -0.000000976 -0.000002149 -0.000001601 40 1 -0.000000906 -0.000000785 -0.000000752 41 1 -0.000001109 -0.000000560 -0.000000689 42 1 -0.000001008 0.000000851 0.000000284 43 1 -0.000000030 0.000001871 0.000001180 44 1 0.000001464 0.000000889 0.000001085 45 1 0.000001615 0.000000186 0.000000210 46 1 -0.000002041 0.000000779 -0.000000010 47 1 -0.000001988 0.000001961 0.000000806 48 1 -0.000001888 0.000001556 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003613 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001070 RMS 0.000000282 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 DE= -4.11D-10 DEPred=-5.17D-10 R= 7.96D-01 Trust test= 7.96D-01 RLast= 3.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00005 0.00276 0.00323 0.00427 0.00601 Eigenvalues --- 0.00734 0.00955 0.01121 0.01188 0.01498 Eigenvalues --- 0.01543 0.01766 0.01807 0.02018 0.02026 Eigenvalues --- 0.02060 0.02088 0.02121 0.02156 0.02174 Eigenvalues --- 0.02188 0.02232 0.02236 0.02244 0.02248 Eigenvalues --- 0.02274 0.02296 0.02344 0.02379 0.02544 Eigenvalues --- 0.02653 0.03057 0.03256 0.04102 0.04525 Eigenvalues --- 0.04840 0.05007 0.05241 0.05469 0.05540 Eigenvalues --- 0.05616 0.05789 0.05998 0.06584 0.07495 Eigenvalues --- 0.07782 0.08302 0.08625 0.09168 0.12081 Eigenvalues --- 0.12149 0.13928 0.14803 0.15243 0.15454 Eigenvalues --- 0.15656 0.15851 0.15874 0.15970 0.15995 Eigenvalues --- 0.16006 0.16025 0.16121 0.16714 0.17381 Eigenvalues --- 0.17940 0.18801 0.19694 0.20156 0.21813 Eigenvalues --- 0.22019 0.22159 0.22688 0.22801 0.23105 Eigenvalues --- 0.23872 0.24005 0.24495 0.24769 0.24943 Eigenvalues --- 0.25100 0.25619 0.25762 0.26738 0.27486 Eigenvalues --- 0.28269 0.28839 0.29521 0.30423 0.31619 Eigenvalues --- 0.32566 0.33752 0.34038 0.34318 0.34608 Eigenvalues --- 0.34669 0.34747 0.34905 0.35132 0.35388 Eigenvalues --- 0.35472 0.35517 0.35570 0.35622 0.35699 Eigenvalues --- 0.35871 0.36107 0.36323 0.36848 0.38025 Eigenvalues --- 0.38236 0.39480 0.40074 0.41595 0.41720 Eigenvalues --- 0.42952 0.43274 0.44368 0.45570 0.45985 Eigenvalues --- 0.46188 0.46587 0.46701 0.47274 0.47488 Eigenvalues --- 0.48166 0.49243 0.49360 0.50515 0.51480 Eigenvalues --- 0.52129 0.53074 0.53596 0.55296 0.59816 Eigenvalues --- 0.62398 0.66754 1.26725 Eigenvalue 1 is 4.64D-05 Eigenvector: D73 D74 D75 D76 D18 1 0.33921 0.32966 0.24767 0.23811 -0.21729 D19 D15 D16 D25 D6 1 -0.20675 -0.19720 -0.18667 -0.15086 0.14904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-5.56973298D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.18198 0.07849 0.58650 0.11273 0.04031 Iteration 1 RMS(Cart)= 0.00006040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00001 0.00000 0.00001 1.93134 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 -0.00001 0.00000 -0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00001 0.00000 0.00001 3.14150 A85 3.14187 0.00000 0.00001 0.00001 0.00001 3.14189 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00001 0.00000 0.00001 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26444 0.00000 0.00003 0.00000 0.00004 1.26447 D6 -0.84900 0.00000 0.00003 0.00000 0.00004 -0.84896 D7 -2.95003 0.00000 0.00004 0.00000 0.00004 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 -0.00001 0.00000 -0.00001 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14014 D12 -3.08133 0.00000 0.00001 0.00000 0.00001 -3.08132 D13 0.06780 0.00000 0.00002 -0.00001 0.00001 0.06781 D14 -1.58257 0.00000 0.00000 -0.00001 0.00000 -1.58257 D15 2.55900 0.00000 0.00000 -0.00001 -0.00001 2.55899 D16 0.51530 0.00000 0.00000 -0.00001 -0.00001 0.51529 D17 1.48604 0.00000 -0.00001 0.00000 -0.00001 1.48603 D18 -0.65558 0.00000 -0.00002 0.00000 -0.00002 -0.65559 D19 -2.69928 0.00000 -0.00002 0.00000 -0.00002 -2.69929 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 -0.00001 0.00000 -0.00001 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 -0.00001 0.00000 -0.00001 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95272 0.00000 0.00002 0.00000 0.00001 0.95274 D31 3.07485 0.00000 0.00002 0.00000 0.00001 3.07487 D32 -1.09202 0.00000 0.00002 0.00000 0.00001 -1.09201 D33 3.07680 0.00000 0.00002 0.00000 0.00002 3.07682 D34 -1.08425 0.00000 0.00002 0.00000 0.00002 -1.08423 D35 1.03206 0.00000 0.00002 0.00000 0.00002 1.03208 D36 -1.11123 0.00000 0.00002 0.00000 0.00002 -1.11121 D37 1.01090 0.00000 0.00002 0.00000 0.00002 1.01092 D38 3.12721 0.00000 0.00002 0.00000 0.00002 3.12723 D39 -1.04231 0.00000 -0.00002 0.00000 -0.00002 -1.04233 D40 1.08948 0.00000 -0.00001 0.00000 -0.00002 1.08946 D41 -3.13058 0.00000 -0.00001 0.00000 -0.00002 -3.13059 D42 3.12831 0.00000 -0.00001 0.00000 -0.00001 3.12830 D43 -1.02309 0.00000 -0.00001 0.00000 -0.00001 -1.02310 D44 1.04004 0.00000 -0.00001 0.00000 -0.00001 1.04003 D45 1.02375 0.00000 -0.00002 0.00000 -0.00002 1.02373 D46 -3.12765 0.00000 -0.00001 0.00000 -0.00001 -3.12767 D47 -1.06452 0.00000 -0.00001 0.00000 -0.00001 -1.06454 D48 -0.02880 0.00000 0.00001 0.00000 0.00001 -0.02879 D49 -3.13850 0.00000 0.00001 0.00000 0.00001 -3.13849 D50 2.04345 0.00000 0.00001 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00001 0.00000 0.00001 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 -0.00001 0.00000 -0.00001 1.00705 D55 3.10353 0.00000 -0.00001 0.00000 -0.00001 3.10352 D56 -1.08915 0.00000 -0.00001 0.00000 -0.00001 -1.08916 D57 -1.13152 0.00000 -0.00001 0.00000 -0.00001 -1.13153 D58 0.96494 0.00000 -0.00001 0.00000 -0.00001 0.96493 D59 3.05545 0.00000 -0.00001 0.00000 -0.00001 3.05544 D60 3.08503 0.00000 -0.00001 0.00000 -0.00001 3.08502 D61 -1.10169 0.00000 -0.00001 0.00000 -0.00001 -1.10170 D62 0.98882 0.00000 -0.00001 0.00000 -0.00001 0.98881 D63 2.36974 0.00000 -0.00003 -0.00001 -0.00005 2.36969 D64 -0.78746 0.00000 -0.00003 -0.00001 -0.00004 -0.78750 D65 -1.76451 0.00000 -0.00003 -0.00001 -0.00004 -1.76455 D66 1.36148 0.00000 -0.00003 -0.00001 -0.00004 1.36144 D67 0.30970 0.00000 -0.00003 -0.00001 -0.00004 0.30966 D68 -2.84749 0.00000 -0.00003 -0.00001 -0.00004 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00001 0.00000 0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02645 0.00000 0.00001 0.00000 0.00000 -0.02644 D73 2.83190 0.00000 0.00005 0.00001 0.00006 2.83196 D74 -0.30747 0.00000 0.00004 0.00001 0.00005 -0.30742 D75 -0.32088 0.00000 0.00004 0.00001 0.00005 -0.32083 D76 2.82293 0.00000 0.00004 0.00001 0.00005 2.82298 D77 3.13260 0.00000 -0.00001 0.00000 -0.00001 3.13260 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 -0.00001 0.00000 -0.00001 -0.01120 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00117 0.00000 0.00001 0.00000 0.00001 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00001 0.00000 0.00001 -3.14058 D85 0.00727 0.00000 0.00001 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00001 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D94 0.00319 0.00000 -0.00001 0.00000 -0.00001 0.00318 D95 -0.00400 0.00000 -0.00001 0.00000 -0.00001 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 -0.00001 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00001 0.00000 0.00000 3.10873 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.638544D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927698 6.677274 2 9 0 -2.006949 10.812366 2.835653 3 9 0 2.412111 9.469348 -0.000044 4 8 0 1.072985 8.393419 4.471291 5 7 0 1.117237 11.169755 5.084399 6 7 0 2.151855 10.906605 5.914574 7 7 0 2.699507 12.551030 4.462256 8 7 0 -0.511399 7.358181 6.486239 9 7 0 3.789813 4.281852 11.978552 10 6 0 3.071518 11.759452 5.502972 11 6 0 1.463908 12.145445 4.227281 12 6 0 -0.104875 10.396151 5.145343 13 6 0 -0.064473 9.169025 4.193471 14 6 0 -1.365204 8.319472 4.372190 15 6 0 -1.373796 7.104276 3.433555 16 6 0 -1.499402 7.859325 5.800384 17 6 0 -2.209275 7.235644 8.040553 18 6 0 -0.890960 7.007082 7.765338 19 6 0 2.997855 4.744205 11.268405 20 6 0 0.109671 6.428941 8.681394 21 6 0 -0.108399 6.398422 10.064223 22 6 0 0.832827 5.843574 10.916355 23 6 0 2.017507 5.316131 10.389602 24 6 0 2.251267 5.348872 9.010512 25 6 0 1.300579 5.902549 8.167326 26 6 0 0.062501 9.652372 2.751392 27 6 0 1.188025 9.325412 1.997186 28 6 0 1.313324 9.799617 0.701614 29 6 0 0.353030 10.600214 0.105829 30 6 0 -0.775511 10.932556 0.846870 31 6 0 -0.899201 10.457744 2.141308 32 1 0 4.042643 11.816795 5.973968 33 1 0 0.794333 12.524872 3.468905 34 1 0 0.904587 7.946439 5.320444 35 1 0 -2.219789 8.957081 4.135876 36 1 0 -2.757795 7.022021 8.945768 37 1 0 -1.011569 6.825545 10.485846 38 1 0 0.658244 5.825421 11.985910 39 1 0 3.169975 4.940368 8.605401 40 1 0 1.475388 5.924209 7.098170 41 1 0 1.961315 8.705369 2.430202 42 1 0 0.485544 10.953735 -0.909406 43 1 0 -1.558820 11.555840 0.432540 44 1 0 -0.946228 11.045155 4.900766 45 1 0 -0.210228 10.061454 6.177653 46 1 0 -0.494643 6.482327 3.614679 47 1 0 -2.270422 6.502948 3.599956 48 1 0 -1.365067 7.426692 2.389984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904231 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649168 4.244127 4.789961 0.000000 5 N 5.471883 3.865892 5.515401 2.843572 0.000000 6 N 5.993681 5.175354 6.092303 3.092431 1.352359 7 N 7.660621 5.274420 5.430607 4.464457 2.190561 8 N 2.553183 5.243552 7.421308 2.764417 4.375581 9 N 9.348854 12.642890 13.126117 8.980261 10.105207 10 C 7.269018 5.813982 5.996881 4.048293 2.083785 11 C 6.607200 3.969959 5.092236 3.780220 1.344173 12 C 4.096440 3.020891 5.802516 2.419222 1.447666 13 C 4.035581 2.883999 4.879471 1.404479 2.488596 14 C 2.848917 2.997883 5.891244 2.441322 3.846280 15 C 3.717696 3.808977 5.631719 2.953900 5.045657 16 C 1.733256 4.215174 7.178933 2.944303 4.279999 17 C 1.718009 6.318612 9.539279 4.985308 5.939845 18 C 2.539608 6.326722 8.790574 4.077959 5.343046 19 C 8.191605 11.531780 12.233071 7.951267 9.114075 20 C 3.986073 7.607048 9.482230 4.744693 6.035635 21 C 4.704308 8.679840 10.820029 6.054466 7.004745 22 C 6.078622 9.902069 11.610691 6.935289 7.903215 23 C 6.760618 10.171873 11.195967 6.737079 7.951138 24 C 6.292515 9.279604 9.909304 5.591255 7.112178 25 C 4.975493 7.966981 8.981286 4.462836 6.105859 26 C 5.265224 2.373880 3.622785 2.358833 2.976213 27 C 6.429390 3.622419 2.346920 2.646326 3.596874 28 C 7.599753 4.074800 1.344893 4.030586 4.596143 29 C 7.843568 3.614754 2.351571 4.944244 5.068979 30 C 6.923846 2.342252 3.608210 4.795893 4.647086 31 C 5.599977 1.354613 4.065354 3.685075 3.637962 32 H 8.069618 6.888793 6.622535 4.774559 3.125379 33 H 6.765416 3.343780 4.897657 4.260437 2.133173 34 H 4.126963 4.781711 5.735807 0.974274 3.238936 35 H 2.848868 2.275514 6.230791 3.357467 4.114774 36 H 2.453894 7.229384 10.618140 6.047855 6.865111 37 H 4.432345 8.683950 11.343067 6.555796 7.251180 38 H 6.777323 10.756397 12.649797 7.952114 8.740906 39 H 7.114982 9.724757 9.753958 5.780293 7.444223 40 H 4.914958 7.361373 7.989375 3.627592 5.630214 41 H 6.571661 4.511202 2.587080 2.247774 3.718928 42 H 8.877740 4.500886 2.596537 5.987671 6.030870 43 H 7.363201 2.555098 4.506536 5.765311 5.380533 44 H 4.130791 2.333240 6.146508 3.360562 2.075364 45 H 3.542014 3.867950 6.737299 2.709363 2.045898 46 H 4.208316 4.652224 5.517040 2.616011 5.170127 47 H 3.467244 4.384594 6.609512 3.938461 5.954737 48 H 4.613213 3.474683 4.914443 3.348208 5.237578 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473369 6.432114 0.000000 9 N 9.129188 11.227767 7.624286 0.000000 10 C 1.320055 1.359439 5.759800 9.917842 0.000000 11 C 2.203396 1.321520 5.650011 11.283976 2.088249 12 C 2.438260 3.602037 3.345522 9.962228 3.475049 13 C 3.300528 4.376047 2.955619 9.967320 4.273119 14 C 4.630541 5.868225 2.474321 10.036599 5.726834 15 C 5.748337 6.878746 3.182307 10.375255 6.761211 16 C 4.757167 6.436887 1.302955 8.885036 6.016042 17 C 6.084011 8.071782 2.305144 7.760269 7.402090 18 C 5.281129 7.384927 1.379649 6.862047 6.588213 19 C 8.206972 10.361428 6.482041 1.159860 9.080713 20 C 5.645820 7.873268 2.463315 5.387456 6.876719 21 C 6.530853 8.781853 3.726327 4.831209 7.723829 22 C 7.238227 9.493674 4.871027 3.508704 8.325507 23 C 7.162215 9.377756 5.079526 2.595296 8.155151 24 C 6.362633 8.529866 4.247541 3.509261 7.353311 25 C 5.553390 7.738658 2.868481 4.832017 6.673704 26 C 3.993022 4.275871 4.420605 11.308219 4.589680 27 C 4.333021 4.331947 5.187450 11.481919 4.665044 28 C 5.394767 4.861503 6.538509 12.796408 5.475878 29 C 6.088610 5.318844 7.208859 13.881453 6.153305 30 C 5.852501 5.269367 6.681945 13.747305 6.096120 31 C 4.873188 4.766481 5.351271 12.525968 5.363006 32 H 2.099299 2.151369 6.393822 9.638169 1.080838 33 H 3.231555 2.148748 6.124045 12.220244 3.147835 34 H 3.266688 5.016022 1.926173 8.129214 4.389530 35 H 5.106436 6.101022 3.316517 10.930721 6.141675 36 H 6.955774 8.969613 3.347922 7.718645 8.262989 37 H 6.896291 9.101477 4.065800 5.634875 8.114436 38 H 8.056700 10.295918 5.827847 3.491330 9.114006 39 H 6.623677 8.678085 4.887657 3.492276 7.492307 40 H 5.165538 7.236109 2.525482 5.645531 6.256385 41 H 4.125845 4.411721 4.937677 10.680912 4.472347 42 H 7.024636 6.025590 8.283566 14.883940 6.960965 43 H 6.651565 5.946626 7.440746 14.657052 6.869554 44 H 3.262687 3.968795 4.036902 10.875082 4.124944 45 H 2.522484 4.196085 2.737447 9.113428 3.756095 46 H 5.645149 6.910147 3.002209 9.651582 6.643132 47 H 6.656289 7.875471 3.486576 10.576416 7.732311 48 H 6.074641 6.861043 4.184823 11.331524 6.938789 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346068 1.553553 0.000000 14 C 4.760561 2.549272 1.563835 0.000000 15 C 5.839174 3.921328 2.560271 1.535517 0.000000 16 C 5.443041 2.968041 2.521211 1.506481 2.487520 17 C 7.220766 4.774886 4.810215 3.917145 4.683985 18 C 6.668285 4.355237 4.256208 3.668886 4.359693 19 C 10.329994 8.891756 8.888846 8.909355 9.277185 20 C 7.372347 5.318688 5.261163 4.931390 5.495140 21 C 8.340882 6.338551 6.491833 6.137526 6.787136 22 C 9.211707 7.410116 7.553869 7.333997 7.902585 23 C 9.215216 7.603510 7.587587 7.528084 7.942607 24 C 8.348211 6.779820 6.569635 6.589185 6.879315 25 C 7.384063 5.594653 5.322101 5.229816 5.568215 26 C 3.218324 2.512413 1.526217 2.538099 3.003512 27 C 3.605832 3.567768 2.533156 3.629261 3.682327 28 C 4.237442 4.702538 3.806447 4.778961 4.684973 29 C 4.539622 5.064388 4.351027 5.133805 5.126137 30 C 4.232409 4.383418 3.849072 4.427621 4.658821 31 C 3.575459 3.107889 2.562995 3.125092 3.625037 32 H 3.131900 4.461700 5.200890 6.636398 7.615731 33 H 1.080477 2.854904 3.538962 4.812994 5.838227 34 H 4.374871 2.655327 1.924542 2.488029 3.075812 35 H 4.872746 2.750055 2.166478 1.092111 2.154495 36 H 8.144714 5.732884 5.869236 4.953817 5.683899 37 H 8.578984 6.487857 6.781067 6.303465 7.067087 38 H 10.039328 8.262401 8.510235 8.263375 8.882986 39 H 8.601845 7.243080 6.914356 7.064437 7.216394 40 H 6.851709 5.129233 4.619230 4.608386 4.789553 41 H 3.912932 3.807870 2.725420 3.871170 3.833168 42 H 5.363108 6.108967 5.433881 6.185456 6.093996 43 H 4.887186 5.066492 4.698357 5.102196 5.371847 44 H 2.733675 1.090367 2.190347 2.807896 4.226825 45 H 3.309033 1.090314 2.180516 2.761914 4.198675 46 H 6.023463 4.220529 2.781797 2.169516 1.092033 47 H 6.795332 4.715383 3.510903 2.171526 1.092348 48 H 5.800465 4.242378 2.824860 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613660 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716932 3.034775 2.503546 3.719584 1.400250 22 C 5.972914 4.411630 3.775461 2.453549 2.420880 23 C 6.316440 5.202716 4.266763 1.435436 2.792161 24 C 5.538485 4.939348 3.764799 2.453793 2.421013 25 C 4.155873 3.756633 2.486852 3.720108 1.399863 26 C 3.866641 6.243137 5.748591 10.258943 6.749641 27 C 4.882212 7.240930 6.555029 10.498498 7.364172 28 C 6.137884 8.534792 7.909065 11.834353 8.745692 29 C 6.585738 8.991418 8.551385 12.879871 9.539343 30 C 5.874187 8.214129 7.955368 12.694187 9.079971 31 C 4.527788 6.848307 6.598246 11.451440 7.747374 32 H 6.812193 8.021483 7.119184 8.896301 7.199125 33 H 5.697750 7.609044 7.193438 11.235056 8.049794 34 H 2.452977 4.195278 3.175513 7.072080 3.772357 35 H 2.120051 4.267313 4.329120 9.790052 5.699089 36 H 3.489709 1.079779 2.208780 6.611399 2.940068 37 H 4.822887 2.753568 2.729225 4.584742 2.161139 38 H 6.859514 5.077128 4.648611 2.675373 3.403674 39 H 6.179928 5.875685 4.633380 2.675761 3.403981 40 H 3.778664 4.023020 2.686509 4.593601 2.150938 41 H 4.904129 7.143524 6.283575 9.740589 6.905658 42 H 7.650926 10.059225 9.629227 13.898527 10.611243 43 H 6.517784 8.773201 8.654892 13.585935 9.854570 44 H 3.356312 5.095677 4.951248 9.787983 6.059498 45 H 2.579472 3.930876 3.509035 8.029988 4.423371 46 H 2.771817 4.805810 4.202428 8.590584 5.102906 47 H 2.697427 4.501053 4.416726 9.468528 5.611714 48 H 3.440356 5.716478 5.412511 10.249741 6.538517 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005928 9.042509 8.998183 7.904896 6.702712 27 C 8.679002 9.581281 9.337828 8.132041 7.056861 28 C 10.062200 10.964583 10.698348 9.472415 8.421648 29 C 10.818391 11.820462 11.681097 10.510627 9.378361 30 C 10.293833 11.396448 11.419673 10.343305 9.121414 31 C 8.937340 10.064390 10.147795 9.122060 7.867765 32 H 7.957393 8.391036 8.115272 7.366387 6.878084 33 H 9.046907 10.005285 10.067679 9.182975 8.135515 34 H 5.091751 5.978412 5.818374 4.709300 3.526901 35 H 6.793379 8.061470 8.385720 7.534693 6.162447 36 H 2.942638 4.261985 5.272403 5.281507 4.281307 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239174 9.026524 8.651135 7.392606 6.419265 42 H 11.896393 12.887318 12.719948 11.529832 10.419492 43 H 11.021433 12.176220 12.282800 11.252769 9.998139 44 H 6.996812 8.149159 8.469521 7.717618 6.493455 45 H 5.341685 6.429135 6.724688 6.024324 4.851580 46 H 6.461644 7.448802 7.319187 6.159526 4.928038 47 H 6.817038 7.974623 8.117522 7.145046 5.828670 48 H 7.844138 8.946285 8.938130 7.824743 6.542657 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559790 5.492780 6.270240 7.037640 7.091095 33 H 3.049862 3.543656 3.918452 3.899915 3.446005 34 H 3.196771 3.609148 4.993488 5.876985 5.634935 35 H 2.758455 4.040156 4.998691 5.055746 4.099513 36 H 7.296787 8.316123 9.604953 10.031213 9.209445 37 H 8.304598 9.118383 10.487203 11.129017 10.480130 38 H 10.013829 10.597415 11.981598 12.807347 12.337613 39 H 8.131961 8.174671 9.461992 10.593006 10.567307 40 H 5.898299 6.137655 7.480708 8.486316 8.320388 41 H 2.146036 1.081634 2.145994 3.402901 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752669 3.992910 4.928470 4.987732 4.059051 45 H 3.461357 4.469136 5.690059 6.121648 5.430986 46 H 3.332395 3.678422 4.770650 5.476091 5.248256 47 H 4.010170 4.742998 5.666714 5.989910 5.425465 48 H 2.668748 3.205886 3.956657 4.270886 3.875546 31 32 33 34 35 31 C 0.000000 32 H 6.399854 0.000000 33 H 2.983889 4.162719 0.000000 34 H 4.434773 5.025351 4.939878 0.000000 35 H 2.823870 7.125631 4.717935 3.490892 0.000000 36 H 7.845970 8.835576 8.537857 5.235510 5.212386 37 H 9.101473 8.415146 9.218518 5.622227 6.806274 38 H 10.990916 9.137514 10.836998 6.999131 8.928237 39 H 9.422533 7.414259 9.463190 4.995937 8.072187 40 H 7.124753 6.525121 7.563343 2.752370 5.623864 41 H 3.367021 5.154724 4.126664 3.169565 4.522644 42 H 3.386795 7.796067 4.661913 6.930401 6.063029 43 H 2.135603 7.883649 3.961801 6.556505 4.572212 44 H 2.821679 5.161011 2.696172 3.633688 2.562629 45 H 4.113856 4.605391 3.796694 2.539864 3.070314 46 H 4.258923 7.389842 6.180215 2.647849 3.061403 47 H 4.432642 8.586484 6.758215 3.889014 2.512478 48 H 3.076710 7.833344 5.640790 3.742868 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726906 2.457379 0.000000 39 H 6.291867 4.957346 4.303482 0.000000 40 H 4.747488 4.298105 4.956559 2.472107 0.000000 41 H 8.219261 8.790061 10.064971 7.332746 5.455355 42 H 11.095137 12.212087 13.878710 11.571443 9.507744 43 H 9.719470 11.124034 13.085619 11.529164 9.238632 44 H 5.985768 7.000179 8.945347 8.242323 6.075929 45 H 4.836395 5.447365 7.241138 6.598884 4.561300 46 H 5.816669 6.899127 8.475741 6.380781 4.040697 47 H 5.393021 7.007443 8.908442 7.556061 5.157861 48 H 6.714295 8.125843 9.936783 8.085779 5.700233 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475722 5.984683 4.538844 0.000000 45 H 4.538497 7.176814 6.087545 1.771949 0.000000 46 H 3.518043 6.435961 6.082681 4.762074 4.411335 47 H 4.911881 6.909356 6.005882 4.906857 4.853029 48 H 3.563908 5.172114 4.573728 4.424108 4.756265 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319098 0.0729730 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4761302133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4336739639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000095 0.000013 -0.000009 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3652 3586. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2596 485. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000019 0.000002030 0.000001282 2 9 0.000000354 0.000001880 0.000001274 3 9 -0.000001659 -0.000000518 -0.000000667 4 8 -0.000000734 -0.000000243 -0.000000274 5 7 0.000001587 -0.000000480 0.000000251 6 7 0.000001461 -0.000001222 -0.000000491 7 7 0.000002316 -0.000001310 -0.000000370 8 7 -0.000000486 0.000000667 0.000000309 9 7 -0.000000210 -0.000002926 -0.000002044 10 6 0.000001983 -0.000001676 -0.000000730 11 6 0.000001971 -0.000000556 0.000000231 12 6 0.000001229 0.000000328 0.000000409 13 6 -0.000000097 0.000000467 0.000000134 14 6 -0.000000518 0.000001153 0.000000781 15 6 -0.000001481 0.000001290 0.000000545 16 6 -0.000000143 0.000000784 0.000000550 17 6 0.000000324 0.000001147 0.000000746 18 6 -0.000000109 0.000000427 0.000000044 19 6 0.000000114 -0.000002720 -0.000001618 20 6 -0.000000010 -0.000000232 -0.000000034 21 6 0.000000687 -0.000000458 -0.000000023 22 6 0.000000498 -0.000001123 -0.000000785 23 6 -0.000000269 -0.000001602 -0.000001019 24 6 -0.000000560 -0.000001700 -0.000001175 25 6 -0.000000481 -0.000001160 -0.000000705 26 6 -0.000000463 0.000000454 0.000000470 27 6 -0.000000738 -0.000000029 -0.000000321 28 6 -0.000001038 0.000000044 -0.000000219 29 6 -0.000000794 0.000000679 0.000000354 30 6 -0.000000271 0.000001413 0.000000630 31 6 -0.000000063 0.000001235 0.000000882 32 1 0.000002215 -0.000002396 -0.000001050 33 1 0.000001660 -0.000000052 0.000000314 34 1 -0.000000335 -0.000000411 -0.000000346 35 1 -0.000000250 0.000001851 0.000001068 36 1 0.000000392 0.000001535 0.000001009 37 1 0.000000854 0.000000191 0.000000326 38 1 0.000000866 -0.000001117 -0.000000513 39 1 -0.000001043 -0.000002257 -0.000001641 40 1 -0.000000972 -0.000000968 -0.000000791 41 1 -0.000001069 -0.000000579 -0.000000685 42 1 -0.000001006 0.000000817 0.000000276 43 1 -0.000000068 0.000001921 0.000001140 44 1 0.000001299 0.000000947 0.000000785 45 1 0.000001284 0.000000225 0.000000476 46 1 -0.000002198 0.000000864 0.000000022 47 1 -0.000002064 0.000001860 0.000000758 48 1 -0.000001947 0.000001529 0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002926 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000279 RMS 0.000000064 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 DE= -5.28D-11 DEPred=-1.64D-10 R= 3.22D-01 Trust test= 3.22D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00010 0.00090 0.00293 0.00328 0.00459 Eigenvalues --- 0.00568 0.00624 0.00906 0.01084 0.01225 Eigenvalues --- 0.01301 0.01664 0.01784 0.01871 0.01974 Eigenvalues --- 0.02062 0.02099 0.02133 0.02152 0.02165 Eigenvalues --- 0.02171 0.02199 0.02235 0.02240 0.02257 Eigenvalues --- 0.02271 0.02299 0.02318 0.02474 0.02525 Eigenvalues --- 0.02531 0.02730 0.03151 0.03702 0.04099 Eigenvalues --- 0.04556 0.04884 0.05042 0.05115 0.05271 Eigenvalues --- 0.05552 0.05723 0.05851 0.06211 0.06944 Eigenvalues --- 0.07701 0.08129 0.08487 0.09148 0.11704 Eigenvalues --- 0.12683 0.13169 0.13800 0.14532 0.14809 Eigenvalues --- 0.15550 0.15811 0.15851 0.15922 0.15965 Eigenvalues --- 0.16004 0.16012 0.16053 0.16346 0.16854 Eigenvalues --- 0.17836 0.18816 0.19714 0.20158 0.21391 Eigenvalues --- 0.21855 0.21949 0.22140 0.22594 0.23001 Eigenvalues --- 0.23451 0.23680 0.24166 0.24554 0.24819 Eigenvalues --- 0.24857 0.25046 0.25892 0.26093 0.26838 Eigenvalues --- 0.27510 0.28119 0.29207 0.29406 0.30947 Eigenvalues --- 0.31537 0.32249 0.33188 0.34164 0.34430 Eigenvalues --- 0.34622 0.34673 0.34864 0.35000 0.35276 Eigenvalues --- 0.35468 0.35499 0.35568 0.35591 0.35606 Eigenvalues --- 0.35743 0.36008 0.36135 0.36207 0.37020 Eigenvalues --- 0.37404 0.38084 0.39351 0.40621 0.41799 Eigenvalues --- 0.43019 0.43233 0.43972 0.44992 0.45786 Eigenvalues --- 0.46178 0.46684 0.47273 0.47466 0.47862 Eigenvalues --- 0.48229 0.49075 0.49555 0.50181 0.51803 Eigenvalues --- 0.52576 0.53763 0.54402 0.55617 0.60048 Eigenvalues --- 0.61549 0.67172 1.27228 Eigenvalue 1 is 9.91D-05 Eigenvector: D6 D5 D18 D7 D19 1 -0.25389 -0.23300 -0.22748 -0.22118 -0.21768 D73 D81 D17 D31 D89 1 0.20095 0.19143 -0.19011 -0.16510 0.16500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-2.21424235D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.75573 0.06650 0.01727 0.04100 0.11950 Iteration 1 RMS(Cart)= 0.00006818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00001 0.00001 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55984 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00001 0.00001 2.65409 R6 1.84111 0.00000 0.00000 -0.00001 -0.00001 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 -0.00001 -0.00001 2.46222 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 -0.00001 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 0.00000 0.00000 0.00001 0.00001 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 -0.00001 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 -0.00001 -0.00001 1.56332 A2 1.86062 0.00000 0.00000 0.00002 0.00002 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 -0.00001 -0.00001 2.11299 A5 2.25552 0.00000 0.00000 0.00001 0.00001 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00001 0.00001 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00001 0.00001 2.12277 A11 2.15146 0.00000 0.00000 -0.00001 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90063 0.00000 0.00000 0.00001 0.00001 1.90064 A17 1.86029 0.00000 0.00000 -0.00002 -0.00002 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 -0.00001 -0.00001 1.91352 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86964 0.00000 0.00000 -0.00001 -0.00001 1.86964 A24 1.91500 0.00000 0.00000 0.00001 0.00001 1.91502 A25 1.90810 0.00000 0.00000 0.00001 0.00001 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00001 1.88490 A30 1.91483 0.00000 0.00000 0.00001 0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92286 0.00000 0.00000 0.00001 0.00001 1.92287 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 -0.00002 -0.00002 2.14638 A41 2.15192 0.00000 0.00000 0.00002 0.00002 2.15193 A42 1.92595 0.00000 0.00000 0.00001 0.00001 1.92596 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 -0.00001 -0.00001 2.24728 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08177 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11336 0.00000 0.00000 0.00001 0.00001 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 -0.00001 -0.00001 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 -0.00001 -0.00001 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 -0.00001 -0.00001 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08885 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 -0.00001 -0.00002 3.14187 D1 0.00026 0.00000 0.00000 -0.00001 -0.00001 0.00025 D2 3.12761 0.00000 0.00000 0.00002 0.00002 3.12764 D3 0.00807 0.00000 0.00000 0.00002 0.00002 0.00808 D4 -3.11310 0.00000 0.00000 -0.00001 -0.00001 -3.11310 D5 1.26447 0.00000 0.00000 -0.00006 -0.00006 1.26441 D6 -0.84896 0.00000 0.00000 -0.00007 -0.00007 -0.84903 D7 -2.94999 0.00000 0.00000 -0.00006 -0.00006 -2.95006 D8 0.00508 0.00000 0.00000 0.00001 0.00001 0.00509 D9 3.08667 0.00000 0.00000 -0.00001 -0.00001 3.08667 D10 -0.00608 0.00000 0.00000 -0.00001 -0.00001 -0.00609 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00002 0.00001 -3.08131 D13 0.06781 0.00000 0.00000 0.00003 0.00002 0.06783 D14 -1.58257 0.00000 0.00000 -0.00003 -0.00003 -1.58260 D15 2.55899 0.00000 0.00000 -0.00004 -0.00004 2.55895 D16 0.51529 0.00000 0.00000 -0.00004 -0.00003 0.51526 D17 1.48603 0.00000 0.00001 -0.00006 -0.00005 1.48598 D18 -0.65559 0.00000 0.00001 -0.00007 -0.00006 -0.65565 D19 -2.69929 0.00000 0.00001 -0.00007 -0.00006 -2.69935 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00263 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00001 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 -0.00001 -0.00001 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 -0.00001 -0.00001 3.13782 D26 -0.00853 0.00000 0.00000 0.00001 0.00001 -0.00852 D27 -3.13583 0.00000 0.00000 -0.00003 -0.00003 -3.13586 D28 0.01516 0.00000 0.00000 0.00001 0.00001 0.01516 D29 -3.13629 0.00000 0.00000 -0.00001 -0.00001 -3.13631 D30 0.95274 0.00000 0.00000 -0.00004 -0.00004 0.95269 D31 3.07487 0.00000 0.00000 -0.00005 -0.00005 3.07482 D32 -1.09201 0.00000 0.00000 -0.00003 -0.00004 -1.09204 D33 3.07682 0.00000 0.00000 -0.00002 -0.00003 3.07680 D34 -1.08423 0.00000 0.00000 -0.00003 -0.00003 -1.08426 D35 1.03208 0.00000 0.00000 -0.00001 -0.00002 1.03206 D36 -1.11121 0.00000 0.00000 -0.00002 -0.00003 -1.11124 D37 1.01092 0.00000 0.00000 -0.00003 -0.00003 1.01089 D38 3.12723 0.00000 0.00000 -0.00001 -0.00002 3.12721 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D40 1.08946 0.00000 0.00000 0.00001 0.00001 1.08947 D41 -3.13059 0.00000 0.00000 0.00001 0.00001 -3.13059 D42 3.12830 0.00000 0.00000 0.00001 0.00001 3.12831 D43 -1.02310 0.00000 0.00000 0.00002 0.00002 -1.02308 D44 1.04003 0.00000 0.00000 0.00002 0.00002 1.04005 D45 1.02373 0.00000 0.00000 -0.00001 -0.00001 1.02372 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00001 0.00001 -0.02878 D49 -3.13849 0.00000 0.00000 0.00003 0.00003 -3.13847 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 0.00001 0.00002 -1.06624 D52 -2.13104 0.00000 0.00000 0.00002 0.00002 -2.13102 D53 1.04244 0.00000 0.00000 0.00004 0.00004 1.04248 D54 1.00705 0.00000 0.00000 0.00001 0.00001 1.00707 D55 3.10352 0.00000 0.00000 0.00002 0.00002 3.10354 D56 -1.08916 0.00000 0.00000 0.00001 0.00001 -1.08915 D57 -1.13153 0.00000 0.00000 0.00001 0.00001 -1.13152 D58 0.96493 0.00000 0.00000 0.00002 0.00002 0.96495 D59 3.05544 0.00000 0.00000 0.00001 0.00001 3.05545 D60 3.08502 0.00000 0.00000 0.00001 0.00001 3.08503 D61 -1.10170 0.00000 0.00000 0.00002 0.00002 -1.10168 D62 0.98881 0.00000 0.00000 0.00001 0.00001 0.98882 D63 2.36969 0.00000 0.00001 -0.00001 0.00000 2.36969 D64 -0.78750 0.00000 0.00001 0.00003 0.00004 -0.78746 D65 -1.76455 0.00000 0.00001 -0.00001 0.00000 -1.76455 D66 1.36144 0.00000 0.00001 0.00003 0.00004 1.36148 D67 0.30966 0.00000 0.00001 -0.00001 0.00000 0.30966 D68 -2.84753 0.00000 0.00001 0.00003 0.00004 -2.84749 D69 -0.01466 0.00000 0.00000 -0.00002 -0.00002 -0.01468 D70 3.13764 0.00000 0.00000 0.00001 0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00001 0.00001 3.10446 D72 -0.02644 0.00000 0.00000 0.00003 0.00003 -0.02641 D73 2.83196 0.00000 -0.00001 0.00005 0.00004 2.83200 D74 -0.30742 0.00000 -0.00001 0.00003 0.00002 -0.30740 D75 -0.32083 0.00000 -0.00001 0.00003 0.00002 -0.32081 D76 2.82298 0.00000 -0.00001 0.00001 0.00000 2.82298 D77 3.13260 0.00000 0.00000 -0.00003 -0.00003 3.13256 D78 -0.02753 0.00000 0.00000 -0.00004 -0.00004 -0.02757 D79 -0.01120 0.00000 0.00000 -0.00001 -0.00001 -0.01121 D80 3.11186 0.00000 0.00000 -0.00001 -0.00002 3.11184 D81 -3.13624 0.00000 0.00000 0.00005 0.00005 -3.13619 D82 -0.00116 0.00000 0.00000 0.00003 0.00003 -0.00113 D83 0.00753 0.00000 0.00000 0.00002 0.00003 0.00756 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00726 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 -0.00001 -0.00001 -3.11604 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00004 0.00004 3.13801 D90 0.00040 0.00000 0.00000 0.00002 0.00002 0.00042 D91 0.00602 0.00000 0.00000 0.00003 0.00003 0.00605 D92 -3.13155 0.00000 0.00000 0.00001 0.00001 -3.13154 D93 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D94 0.00318 0.00000 0.00000 -0.00003 -0.00003 0.00315 D95 -0.00401 0.00000 0.00000 -0.00001 -0.00001 -0.00402 D96 3.14075 0.00000 0.00000 -0.00001 -0.00001 3.14074 D97 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D98 -3.13507 0.00000 0.00000 0.00001 0.00001 -3.13506 D99 3.13840 0.00000 0.00000 -0.00001 -0.00001 3.13839 D100 0.00335 0.00000 0.00000 0.00001 0.00001 0.00336 D101 -3.10966 0.00000 0.00000 0.00002 0.00002 -3.10963 D102 0.02721 0.00000 0.00000 0.00001 0.00001 0.02722 D103 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 -0.00003 -0.00003 -0.02217 D106 3.10873 0.00000 0.00000 -0.00002 -0.00002 3.10870 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 3.13917 0.00000 0.00000 -0.00001 -0.00001 3.13916 D110 -0.00044 0.00000 0.00000 -0.00001 -0.00001 -0.00044 D111 0.00233 0.00000 0.00000 0.00001 0.00001 0.00234 D112 -3.13727 0.00000 0.00000 0.00001 0.00000 -3.13726 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 -0.00001 -0.00001 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00001 0.00001 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00001 0.00001 -0.00872 D124 -3.13978 0.00000 0.00000 0.00001 0.00000 -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 0.000068 0.000004 NO Predicted change in Energy=-1.563454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992920 7.927632 6.677231 2 9 0 -2.006979 10.812373 2.835671 3 9 0 2.412047 9.469391 -0.000093 4 8 0 1.072974 8.393415 4.471233 5 7 0 1.117249 11.169703 5.084419 6 7 0 2.151829 10.906521 5.914636 7 7 0 2.699600 12.550908 4.462322 8 7 0 -0.511385 7.358189 6.486221 9 7 0 3.789769 4.281838 11.978611 10 6 0 3.071538 11.759332 5.503066 11 6 0 1.463997 12.145363 4.227301 12 6 0 -0.104884 10.396124 5.145327 13 6 0 -0.064498 9.169016 4.193437 14 6 0 -1.365219 8.319438 4.372158 15 6 0 -1.373796 7.104257 3.433506 16 6 0 -1.499397 7.859280 5.800351 17 6 0 -2.209263 7.235622 8.040523 18 6 0 -0.890934 7.007107 7.765324 19 6 0 2.997831 4.744212 11.268455 20 6 0 0.109703 6.429004 8.681405 21 6 0 -0.108392 6.398460 10.064229 22 6 0 0.832824 5.843614 10.916375 23 6 0 2.017516 5.316179 10.389641 24 6 0 2.251308 5.348956 9.010557 25 6 0 1.300637 5.902647 8.167359 26 6 0 0.062460 9.652371 2.751364 27 6 0 1.187974 9.325414 1.997141 28 6 0 1.313268 9.799652 0.701583 29 6 0 0.352977 10.600275 0.105824 30 6 0 -0.775554 10.932610 0.846883 31 6 0 -0.899239 10.457766 2.141311 32 1 0 4.042648 11.816647 5.974097 33 1 0 0.794468 12.524808 3.468894 34 1 0 0.904630 7.946463 5.320408 35 1 0 -2.219820 8.957032 4.135857 36 1 0 -2.757772 7.022004 8.945747 37 1 0 -1.011572 6.825568 10.485845 38 1 0 0.658221 5.825446 11.985926 39 1 0 3.170029 4.940467 8.605460 40 1 0 1.475467 5.924329 7.098209 41 1 0 1.961263 8.705355 2.430135 42 1 0 0.485491 10.953825 -0.909401 43 1 0 -1.558860 11.555914 0.432578 44 1 0 -0.946226 11.045145 4.900758 45 1 0 -0.210243 10.061416 6.177631 46 1 0 -0.494642 6.482308 3.614614 47 1 0 -2.270419 6.502918 3.599890 48 1 0 -1.365067 7.426693 2.389941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904222 0.000000 3 F 8.727964 5.419683 0.000000 4 O 4.649179 4.244118 4.789948 0.000000 5 N 5.471888 3.865922 5.515417 2.843542 0.000000 6 N 5.993643 5.175381 6.092379 3.092417 1.352361 7 N 7.660632 5.274503 5.430615 4.464386 2.190563 8 N 2.553187 5.243539 7.421315 2.764428 4.375516 9 N 9.348867 12.642924 13.126240 8.980354 10.105193 10 C 7.268991 5.814040 5.996959 4.048251 2.083788 11 C 6.607232 3.970035 5.092199 3.780148 1.344172 12 C 4.096453 3.020884 5.802511 2.419214 1.447668 13 C 4.035582 2.883987 4.879467 1.404482 2.488598 14 C 2.848909 2.997895 5.891241 2.441326 3.846293 15 C 3.717696 3.808996 5.631702 2.953894 5.045658 16 C 1.733263 4.215178 7.178928 2.944307 4.279988 17 C 1.718011 6.318588 9.539274 4.985318 5.939801 18 C 2.539617 6.326696 8.790576 4.077967 5.342963 19 C 8.191618 11.531806 12.233178 7.951351 9.114046 20 C 3.986084 7.607028 9.482255 4.744718 6.035535 21 C 4.704320 8.679822 10.820065 6.054508 7.004674 22 C 6.078633 9.902061 11.610748 6.935345 7.903153 23 C 6.760631 10.171881 11.196043 6.737142 7.951075 24 C 6.292528 9.279610 9.909371 5.591302 7.112085 25 C 4.975508 7.966972 8.981324 4.462858 6.105738 26 C 5.265216 2.373877 3.622784 2.358826 2.976242 27 C 6.429378 3.622417 2.346919 2.646315 3.596900 28 C 7.599742 4.074798 1.344894 4.030571 4.596162 29 C 7.843560 3.614754 2.351572 4.944232 5.069000 30 C 6.923840 2.342252 3.608210 4.795882 4.647109 31 C 5.599968 1.354611 4.065355 3.685065 3.637989 32 H 8.069575 6.888852 6.622645 4.774525 3.125384 33 H 6.765483 3.343877 4.897551 4.260359 2.133171 34 H 4.127010 4.781718 5.735795 0.974270 3.238853 35 H 2.848847 2.275539 6.230794 3.357474 4.114816 36 H 2.453899 7.229358 10.618135 6.047863 6.865060 37 H 4.432361 8.683928 11.343098 6.555839 7.251124 38 H 6.777334 10.756389 12.649858 7.952175 8.740858 39 H 7.114995 9.724771 9.754037 5.780339 7.444126 40 H 4.914969 7.361361 7.989402 3.627587 5.630063 41 H 6.571652 4.511201 2.587077 2.247765 3.718950 42 H 8.877734 4.500887 2.596537 5.987659 6.030887 43 H 7.363196 2.555097 4.506538 5.765300 5.380552 44 H 4.130823 2.333231 6.146491 3.360556 2.075374 45 H 3.542022 3.867931 6.737298 2.709366 2.045886 46 H 4.208323 4.652245 5.517030 2.616017 5.170125 47 H 3.467253 4.384613 6.609488 3.938463 5.954746 48 H 4.613210 3.474702 4.914415 3.348190 5.237579 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473262 6.432024 0.000000 9 N 9.129133 11.227671 7.624317 0.000000 10 C 1.320054 1.359441 5.759687 9.917734 0.000000 11 C 2.203393 1.321520 5.649946 11.283929 2.088249 12 C 2.438256 3.602044 3.345488 9.962258 3.475050 13 C 3.300538 4.376040 2.955615 9.967388 4.273124 14 C 4.630535 5.868238 2.474327 10.036645 5.726835 15 C 5.748325 6.878737 3.182343 10.375321 6.761198 16 C 4.757120 6.436869 1.302950 8.885058 6.015998 17 C 6.083915 8.071724 2.305139 7.760268 7.401993 18 C 5.280992 7.384814 1.379644 6.862059 6.588067 19 C 8.206897 10.361318 6.482071 1.159860 9.080587 20 C 5.645657 7.873115 2.463324 5.387465 6.876533 21 C 6.530722 8.781731 3.726342 4.831211 7.723672 22 C 7.238106 9.493548 4.871047 3.508705 8.325351 23 C 7.162096 9.377614 5.079550 2.595297 8.154985 24 C 6.362480 8.529685 4.247559 3.509266 7.353108 25 C 5.553201 7.738461 2.868493 4.832022 6.673478 26 C 3.993074 4.275909 4.420603 11.308295 4.589738 27 C 4.333092 4.331968 5.187450 11.482019 4.665114 28 C 5.394836 4.861531 6.538512 12.796510 5.475956 29 C 6.088674 5.318898 7.208864 13.881544 6.153390 30 C 5.852553 5.269438 6.681946 13.747375 6.096198 31 C 4.873231 4.766547 5.351267 12.526027 5.363072 32 H 2.099301 2.151368 6.393695 9.638023 1.080838 33 H 3.231553 2.148745 6.124008 12.220216 3.147834 34 H 3.266581 5.015889 1.926210 8.129279 4.389399 35 H 5.106454 6.101083 3.316513 10.930754 6.141711 36 H 6.955665 8.969548 3.347915 7.718618 8.262879 37 H 6.896175 9.101382 4.065816 5.634872 8.114302 38 H 8.056597 10.295810 5.827867 3.491328 9.113867 39 H 6.623524 8.677887 4.887675 3.492280 7.492094 40 H 5.165321 7.235880 2.525483 5.645538 6.256131 41 H 4.125917 4.411712 4.937680 10.681027 4.472403 42 H 7.024699 6.025642 8.283574 14.884036 6.961050 43 H 6.651608 5.946707 7.440746 14.657111 6.869630 44 H 3.262684 3.968828 4.036883 10.875108 4.124956 45 H 2.522450 4.196075 2.737398 9.113451 3.756068 46 H 5.645137 6.910116 3.002262 9.651668 6.643107 47 H 6.656278 7.875472 3.486631 10.576486 7.732300 48 H 6.074639 6.861040 4.184852 11.331595 6.938788 11 12 13 14 15 11 C 0.000000 12 C 2.522696 0.000000 13 C 3.346055 1.553551 0.000000 14 C 4.760583 2.549286 1.563841 0.000000 15 C 5.839172 3.921334 2.560271 1.535515 0.000000 16 C 5.443042 2.968047 2.521214 1.506481 2.487527 17 C 7.220738 4.774866 4.810208 3.917138 4.684002 18 C 6.668206 4.355191 4.256198 3.668887 4.359730 19 C 10.329934 8.891775 8.888905 8.909397 9.277251 20 C 7.372239 5.318641 5.261166 4.931404 5.495197 21 C 8.340805 6.338527 6.491849 6.137544 6.787186 22 C 9.211630 7.410103 7.553898 7.334021 7.902640 23 C 9.215127 7.603502 7.587626 7.528117 7.942672 24 C 8.348086 6.779790 6.569662 6.589217 6.879387 25 C 7.383918 5.594596 5.322107 5.229839 5.568288 26 C 3.218339 2.512415 1.526212 2.538100 3.003503 27 C 3.605817 3.567770 2.533153 3.629254 3.682302 28 C 4.237425 4.702530 3.806440 4.778958 4.684961 29 C 4.539630 5.064376 4.351020 5.133812 5.126144 30 C 4.232445 4.383405 3.849063 4.427633 4.658840 31 C 3.575503 3.107879 2.562985 3.125102 3.625051 32 H 3.131899 4.461700 5.200899 6.636393 7.615714 33 H 1.080476 2.854919 3.538944 4.813032 5.838236 34 H 4.374761 2.655298 1.924554 2.488072 3.075863 35 H 4.872815 2.750086 2.166487 1.092111 2.154489 36 H 8.144683 5.732860 5.869227 4.953812 5.683921 37 H 8.578929 6.487841 6.781083 6.303481 7.067132 38 H 10.039267 8.262398 8.510268 8.263399 8.883037 39 H 8.601706 7.243050 6.914387 7.064472 7.216471 40 H 6.851533 5.129152 4.619219 4.608405 4.789633 41 H 3.912893 3.807878 2.725422 3.871159 3.833130 42 H 5.363110 6.108953 5.433874 6.185466 6.094010 43 H 4.887232 5.066475 4.698347 5.102212 5.371877 44 H 2.733715 1.090366 2.190344 2.807927 4.226848 45 H 3.309034 1.090313 2.180515 2.761917 4.198674 46 H 6.023442 4.220540 2.781809 2.169522 1.092033 47 H 6.795343 4.715397 3.510906 2.171527 1.092348 48 H 5.800461 4.242374 2.824849 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431302 0.000000 18 C 2.226554 1.365996 0.000000 19 C 7.734913 6.613660 5.702203 0.000000 20 C 3.596577 2.537512 1.474680 4.227604 0.000000 21 C 4.716942 3.034779 2.503555 3.719586 1.400250 22 C 5.972927 4.411632 3.775471 2.453549 2.420883 23 C 6.316456 5.202718 4.266774 1.435437 2.792167 24 C 5.538496 4.939349 3.764805 2.453797 2.421016 25 C 4.155879 3.756635 2.486855 3.720113 1.399864 26 C 3.866639 6.243125 5.748580 10.259009 6.749645 27 C 4.882205 7.240920 6.555024 10.498584 7.364187 28 C 6.137879 8.534782 7.909060 11.834442 8.745707 29 C 6.585741 8.991408 8.551381 12.879949 9.539355 30 C 5.874194 8.214116 7.955357 12.694246 9.079972 31 C 4.527792 6.848291 6.598230 11.451490 7.747369 32 H 6.812137 8.021366 7.119017 8.896135 7.198908 33 H 5.697778 7.609053 7.193394 11.235019 8.049721 34 H 2.453017 4.195313 3.175539 7.072141 3.772386 35 H 2.120049 4.267292 4.329108 9.790081 5.699088 36 H 3.489706 1.079779 2.208779 6.611375 2.940057 37 H 4.822902 2.753580 2.729239 4.584740 2.161139 38 H 6.859529 5.077131 4.648622 2.675371 3.403676 39 H 6.179939 5.875685 4.633384 2.675764 3.403984 40 H 3.778661 4.023018 2.686503 4.593607 2.150934 41 H 4.904118 7.143519 6.283575 9.740690 6.905681 42 H 7.650932 10.059219 9.629225 13.898609 10.611258 43 H 6.517794 8.773186 8.654879 13.585984 9.854566 44 H 3.356338 5.095671 4.951216 9.787999 6.059458 45 H 2.579469 3.930847 3.508975 8.029999 4.423309 46 H 2.771828 4.805838 4.202482 8.590671 5.102984 47 H 2.697447 4.501091 4.416789 9.468601 5.611795 48 H 3.440360 5.716490 5.412541 10.249810 6.538567 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407635 1.399690 0.000000 24 C 2.789241 2.426711 1.399144 0.000000 25 C 2.414396 2.789161 2.407570 1.386121 0.000000 26 C 8.005943 9.042538 8.998226 7.904931 6.702724 27 C 8.679029 9.581325 9.337888 8.132091 7.056885 28 C 10.062224 10.964626 10.698408 9.472468 8.421675 29 C 10.818408 11.820495 11.681149 10.510675 9.378386 30 C 10.293837 11.396465 11.419709 10.343339 9.121429 31 C 8.937339 10.064402 10.147823 9.122085 7.867771 32 H 7.957202 8.390840 8.115064 7.366140 6.877821 33 H 9.046864 10.005239 10.067617 9.182879 8.135405 34 H 5.091794 5.978459 5.818422 4.709330 3.526916 35 H 6.793380 8.061478 8.385740 7.534713 6.162458 36 H 2.942622 4.261966 5.272385 5.281493 4.281300 37 H 1.084396 2.133398 3.385688 3.873402 3.401980 38 H 2.146849 1.083862 2.157583 3.408488 3.872998 39 H 3.873215 3.408596 2.157022 1.083981 2.147638 40 H 3.395686 3.872712 3.390750 2.142442 1.083567 41 H 8.239213 9.026583 8.651208 7.392665 6.419295 42 H 11.896411 12.887353 12.720004 11.529885 10.419522 43 H 11.021429 12.176228 12.282828 11.252797 9.998150 44 H 6.996791 8.149146 8.469513 7.717593 6.493409 45 H 5.341653 6.429116 6.724671 6.024283 4.851509 46 H 6.461715 7.448879 7.319274 6.159621 4.928136 47 H 6.817108 7.974695 8.117602 7.145136 5.828769 48 H 7.844183 8.946337 8.938195 7.824815 6.542726 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405787 1.385305 0.000000 29 C 2.825209 2.428903 1.384950 0.000000 30 C 2.443016 2.785967 2.380732 1.390395 0.000000 31 C 1.394880 2.378963 2.720499 2.394068 1.384311 32 H 5.559856 5.492867 6.270342 7.037746 7.091186 33 H 3.049849 3.543590 3.918372 3.899869 3.446013 34 H 3.196773 3.609140 4.993479 5.876983 5.634937 35 H 2.758463 4.040157 4.998695 5.055759 4.099532 36 H 7.296774 8.316113 9.604942 10.031202 9.209431 37 H 8.304610 9.118406 10.487222 11.129027 10.480128 38 H 10.013861 10.597464 11.981644 12.807381 12.337630 39 H 8.132002 8.174729 9.462056 10.593065 10.567352 40 H 5.898300 6.137664 7.480725 8.486336 8.320399 41 H 2.146038 1.081635 2.145990 3.402900 3.867495 42 H 3.908189 3.404877 2.147697 1.083161 2.162225 43 H 3.410121 3.868861 3.377268 2.162205 1.083386 44 H 2.752665 3.992904 4.928452 4.987708 4.059027 45 H 3.461357 4.469140 5.690053 6.121636 5.430970 46 H 3.332396 3.678405 4.770645 5.476105 5.248279 47 H 4.010159 4.742970 5.666696 5.989911 5.425480 48 H 2.668727 3.205846 3.956635 4.270889 3.875565 31 32 33 34 35 31 C 0.000000 32 H 6.399926 0.000000 33 H 2.983921 4.162716 0.000000 34 H 4.434776 5.025216 4.939786 0.000000 35 H 2.823889 7.125660 4.718030 3.490930 0.000000 36 H 7.845951 8.835441 8.537867 5.235541 5.212367 37 H 9.101468 8.414980 9.218499 5.622275 6.806272 38 H 10.990929 9.137337 10.836967 6.999183 8.928244 39 H 9.422566 7.414000 9.463078 4.995960 8.072212 40 H 7.124753 6.524834 7.563201 2.752355 5.623873 41 H 3.367022 5.154800 4.126579 3.169553 4.522641 42 H 3.386797 7.796177 4.661858 6.930398 6.063045 43 H 2.135603 7.883737 3.961833 6.556508 4.572235 44 H 2.821661 5.161021 2.696230 3.633676 2.562681 45 H 4.113841 4.605361 3.796710 2.539842 3.070326 46 H 4.258943 7.389813 6.180199 2.647913 3.061404 47 H 4.432652 8.586466 6.758243 3.889079 2.512467 48 H 3.076722 7.833343 5.640790 3.742903 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726885 2.457376 0.000000 39 H 6.291853 4.957342 4.303477 0.000000 40 H 4.747483 4.298101 4.956556 2.472111 0.000000 41 H 8.219255 8.790097 10.065035 7.332812 5.455366 42 H 11.095130 12.212098 13.878745 11.571508 9.507770 43 H 9.719454 11.124023 13.085625 11.529204 9.238643 44 H 5.985758 7.000164 8.945340 8.242298 6.075865 45 H 4.836361 5.447343 7.241130 6.598842 4.561202 46 H 5.816701 6.899192 8.475814 6.380880 4.040804 47 H 5.393065 7.007508 8.908507 7.556154 5.157971 48 H 6.714313 8.125883 9.936832 8.085858 5.700309 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518489 0.000000 44 H 4.475722 5.984656 4.538815 0.000000 45 H 4.538509 7.176800 6.087522 1.771948 0.000000 46 H 3.518011 6.435980 6.082713 4.762099 4.411344 47 H 4.911842 6.909364 6.005910 4.906890 4.853038 48 H 3.563856 5.172125 4.573761 4.424119 4.756257 46 47 48 46 H 0.000000 47 H 1.775958 0.000000 48 H 1.774635 1.771157 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319121 0.0729731 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4761912572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4337350333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000001 -0.000010 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3646 3467. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3643 3469. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000003911 -0.000000679 0.000002429 2 9 -0.000000427 0.000002401 0.000002145 3 9 -0.000002067 -0.000000487 -0.000000268 4 8 0.000000021 0.000000534 -0.000002473 5 7 0.000003455 -0.000003172 0.000000344 6 7 0.000000358 -0.000000662 0.000000719 7 7 0.000001934 -0.000002283 0.000000964 8 7 0.000005800 -0.000000531 -0.000001066 9 7 -0.000000771 -0.000003500 -0.000002247 10 6 0.000001906 -0.000001479 -0.000003111 11 6 0.000000728 0.000001700 -0.000001165 12 6 0.000000760 0.000001903 0.000000590 13 6 0.000002020 -0.000005126 0.000002740 14 6 0.000002830 0.000002050 0.000001442 15 6 -0.000002462 0.000000229 -0.000000516 16 6 -0.000005870 0.000005370 -0.000001219 17 6 0.000002177 0.000002569 0.000002294 18 6 -0.000005197 -0.000001391 0.000004761 19 6 0.000000645 -0.000000290 -0.000002450 20 6 0.000000358 -0.000000964 -0.000002124 21 6 0.000000964 0.000001048 0.000000680 22 6 -0.000000260 -0.000001635 -0.000001128 23 6 -0.000000661 -0.000002561 -0.000000551 24 6 -0.000000152 -0.000000968 -0.000001856 25 6 -0.000001546 -0.000001943 0.000000265 26 6 0.000000049 0.000001976 0.000001296 27 6 0.000000300 -0.000000071 0.000000643 28 6 -0.000002005 0.000001174 -0.000003735 29 6 0.000000209 0.000000317 0.000001622 30 6 -0.000000341 0.000001523 0.000000502 31 6 0.000000070 0.000001069 -0.000001668 32 1 0.000002110 -0.000002766 -0.000000527 33 1 0.000001453 -0.000000237 0.000000044 34 1 -0.000003145 -0.000000652 0.000000559 35 1 0.000000005 0.000002602 0.000001088 36 1 -0.000000116 0.000001387 0.000000497 37 1 0.000000012 0.000000201 0.000000318 38 1 0.000000407 -0.000001221 -0.000000636 39 1 -0.000001011 -0.000002452 -0.000002068 40 1 -0.000000172 -0.000001191 -0.000001761 41 1 -0.000001435 -0.000000415 -0.000000519 42 1 -0.000001159 0.000000577 0.000000431 43 1 -0.000000055 0.000001763 0.000000929 44 1 0.000001534 0.000001856 0.000000778 45 1 0.000000314 -0.000000543 0.000000883 46 1 -0.000001577 0.000001232 0.000000778 47 1 -0.000001888 0.000002246 0.000001095 48 1 -0.000002012 0.000001491 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005870 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 0.000004331 RMS 0.000000921 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 DE= 6.88D-10 DEPred=-1.56D-11 R=-4.40D+01 Trust test=-4.40D+01 RLast= 2.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00016 0.00144 0.00234 0.00399 0.00416 Eigenvalues --- 0.00650 0.00804 0.00914 0.01036 0.01220 Eigenvalues --- 0.01566 0.01695 0.01858 0.01871 0.01997 Eigenvalues --- 0.02047 0.02074 0.02129 0.02139 0.02163 Eigenvalues --- 0.02185 0.02219 0.02238 0.02242 0.02247 Eigenvalues --- 0.02277 0.02294 0.02366 0.02393 0.02474 Eigenvalues --- 0.02519 0.02730 0.03005 0.04177 0.04550 Eigenvalues --- 0.04642 0.04762 0.05139 0.05440 0.05499 Eigenvalues --- 0.05635 0.05735 0.05942 0.06559 0.07067 Eigenvalues --- 0.07767 0.08257 0.08342 0.09092 0.12042 Eigenvalues --- 0.12918 0.13256 0.14076 0.15101 0.15241 Eigenvalues --- 0.15607 0.15848 0.15902 0.15957 0.15966 Eigenvalues --- 0.15999 0.16014 0.16068 0.16787 0.16919 Eigenvalues --- 0.17671 0.18685 0.19915 0.20575 0.21476 Eigenvalues --- 0.21820 0.21994 0.22191 0.22639 0.22926 Eigenvalues --- 0.23536 0.23795 0.23976 0.24399 0.24652 Eigenvalues --- 0.24700 0.25001 0.25586 0.26044 0.26156 Eigenvalues --- 0.27773 0.28096 0.29243 0.29856 0.31500 Eigenvalues --- 0.32002 0.32648 0.33969 0.34180 0.34428 Eigenvalues --- 0.34557 0.34726 0.34759 0.35047 0.35249 Eigenvalues --- 0.35512 0.35540 0.35552 0.35572 0.35622 Eigenvalues --- 0.35738 0.35997 0.36322 0.36391 0.36853 Eigenvalues --- 0.37819 0.38655 0.40668 0.41029 0.41689 Eigenvalues --- 0.42595 0.43042 0.44243 0.44712 0.45564 Eigenvalues --- 0.46091 0.46380 0.46912 0.47060 0.47427 Eigenvalues --- 0.47770 0.48307 0.48905 0.50535 0.51125 Eigenvalues --- 0.51939 0.53005 0.53642 0.55384 0.59831 Eigenvalues --- 0.61491 0.66321 1.26980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-4.49928693D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01411 0.83933 0.08247 -0.02598 0.09007 Iteration 1 RMS(Cart)= 0.00005466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 -0.00001 0.00000 -0.00001 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55984 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65409 0.00000 -0.00001 0.00000 -0.00001 2.65408 R6 1.84110 0.00000 0.00001 0.00000 0.00001 1.84111 R7 2.55559 0.00000 0.00000 0.00000 -0.00001 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73570 0.00000 0.00000 0.00000 -0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46222 0.00000 0.00001 0.00000 0.00001 2.46223 R14 2.60715 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 -0.00001 0.00000 -0.00001 2.95522 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.78674 0.00000 -0.00001 0.00000 -0.00001 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00001 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00001 0.00000 0.00001 1.56333 A2 1.86063 0.00000 -0.00002 0.00000 -0.00002 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00001 0.00000 0.00001 2.11299 A5 2.25553 0.00000 -0.00001 0.00000 -0.00001 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 -0.00001 0.00000 -0.00001 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 -0.00001 0.00000 -0.00001 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 -0.00001 0.00000 -0.00001 1.90063 A17 1.86028 0.00000 0.00002 0.00000 0.00002 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91352 0.00000 0.00001 0.00000 0.00001 1.91353 A22 1.92944 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00001 0.00000 0.00001 1.86964 A24 1.91502 0.00000 -0.00001 0.00000 -0.00001 1.91500 A25 1.90810 0.00000 -0.00001 0.00000 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00001 1.94413 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 -0.00001 1.88490 A30 1.91484 0.00000 -0.00001 0.00000 -0.00001 1.91483 A31 1.90222 0.00000 0.00001 0.00000 0.00001 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92287 0.00000 -0.00001 0.00000 -0.00001 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14638 0.00000 0.00002 0.00000 0.00002 2.14640 A41 2.15193 0.00000 -0.00002 0.00000 -0.00001 2.15192 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10973 0.00000 0.00000 0.00000 -0.00001 2.10973 A44 2.24728 0.00000 0.00001 0.00000 0.00001 2.24729 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08177 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20843 0.00000 0.00001 0.00000 0.00001 2.20844 A48 2.11337 0.00000 -0.00001 0.00000 -0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00001 0.00000 0.00001 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00001 0.00000 0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00001 0.00000 0.00001 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00001 0.00000 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14187 0.00000 0.00001 0.00000 0.00001 3.14188 D1 0.00025 0.00000 0.00001 0.00000 0.00001 0.00026 D2 3.12764 0.00000 -0.00002 0.00001 -0.00001 3.12762 D3 0.00808 0.00000 -0.00002 0.00000 -0.00001 0.00807 D4 -3.11310 0.00000 0.00001 0.00000 0.00001 -3.11310 D5 1.26441 0.00000 0.00006 -0.00001 0.00005 1.26446 D6 -0.84903 0.00000 0.00007 -0.00001 0.00006 -0.84897 D7 -2.95006 0.00000 0.00006 -0.00001 0.00005 -2.95001 D8 0.00509 0.00000 -0.00001 0.00000 -0.00001 0.00508 D9 3.08667 0.00000 0.00001 -0.00001 0.00000 3.08667 D10 -0.00609 0.00000 0.00001 0.00000 0.00001 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08131 0.00000 -0.00001 0.00001 0.00000 -3.08131 D13 0.06783 0.00000 -0.00002 0.00001 -0.00001 0.06782 D14 -1.58260 0.00000 0.00002 -0.00001 0.00002 -1.58258 D15 2.55895 0.00000 0.00003 -0.00001 0.00002 2.55898 D16 0.51526 0.00000 0.00003 -0.00001 0.00002 0.51528 D17 1.48598 0.00000 0.00005 -0.00001 0.00004 1.48601 D18 -0.65565 0.00000 0.00006 -0.00002 0.00004 -0.65561 D19 -2.69935 0.00000 0.00006 -0.00002 0.00004 -2.69931 D20 -0.00263 0.00000 0.00001 0.00000 0.00001 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00001 0.00000 0.00001 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 -0.00001 0.00412 D25 3.13782 0.00000 0.00001 0.00000 0.00001 3.13782 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13586 0.00000 0.00003 -0.00001 0.00002 -3.13584 D28 0.01516 0.00000 -0.00001 0.00000 -0.00001 0.01515 D29 -3.13631 0.00000 0.00001 0.00000 0.00002 -3.13629 D30 0.95269 0.00000 0.00004 -0.00001 0.00003 0.95272 D31 3.07482 0.00000 0.00005 -0.00001 0.00003 3.07485 D32 -1.09204 0.00000 0.00003 -0.00001 0.00002 -1.09202 D33 3.07680 0.00000 0.00003 -0.00001 0.00002 3.07681 D34 -1.08426 0.00000 0.00003 -0.00001 0.00002 -1.08424 D35 1.03206 0.00000 0.00002 -0.00001 0.00001 1.03207 D36 -1.11124 0.00000 0.00003 -0.00001 0.00001 -1.11122 D37 1.01089 0.00000 0.00003 -0.00001 0.00002 1.01091 D38 3.12721 0.00000 0.00002 -0.00001 0.00001 3.12722 D39 -1.04232 0.00000 0.00000 0.00000 -0.00001 -1.04233 D40 1.08947 0.00000 -0.00001 0.00000 -0.00001 1.08946 D41 -3.13059 0.00000 -0.00001 0.00000 -0.00001 -3.13060 D42 3.12831 0.00000 -0.00001 0.00000 -0.00001 3.12830 D43 -1.02308 0.00000 -0.00002 0.00000 -0.00002 -1.02310 D44 1.04005 0.00000 -0.00001 0.00000 -0.00002 1.04003 D45 1.02372 0.00000 0.00001 0.00000 0.00001 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00001 0.00000 0.00000 -1.06454 D48 -0.02878 0.00000 -0.00001 0.00000 -0.00001 -0.02879 D49 -3.13847 0.00000 -0.00003 0.00000 -0.00003 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06624 0.00000 -0.00002 0.00000 -0.00002 -1.06625 D52 -2.13102 0.00000 -0.00002 0.00000 -0.00002 -2.13104 D53 1.04248 0.00000 -0.00004 0.00000 -0.00004 1.04244 D54 1.00707 0.00000 -0.00001 0.00000 -0.00001 1.00705 D55 3.10354 0.00000 -0.00002 0.00000 -0.00002 3.10352 D56 -1.08915 0.00000 -0.00001 0.00000 -0.00001 -1.08916 D57 -1.13152 0.00000 -0.00001 0.00000 -0.00001 -1.13154 D58 0.96495 0.00000 -0.00002 0.00000 -0.00002 0.96493 D59 3.05545 0.00000 -0.00001 0.00000 -0.00001 3.05543 D60 3.08503 0.00000 -0.00001 0.00000 -0.00001 3.08502 D61 -1.10168 0.00000 -0.00002 0.00000 -0.00002 -1.10170 D62 0.98882 0.00000 -0.00001 0.00000 -0.00001 0.98880 D63 2.36969 0.00000 0.00000 -0.00001 -0.00001 2.36968 D64 -0.78746 0.00000 -0.00004 0.00000 -0.00004 -0.78749 D65 -1.76455 0.00000 0.00000 -0.00001 -0.00001 -1.76456 D66 1.36148 0.00000 -0.00003 0.00000 -0.00003 1.36145 D67 0.30966 0.00000 0.00001 -0.00001 -0.00001 0.30965 D68 -2.84749 0.00000 -0.00003 0.00000 -0.00003 -2.84752 D69 -0.01468 0.00000 0.00002 0.00000 0.00002 -0.01466 D70 3.13764 0.00000 -0.00001 -0.00001 -0.00001 3.13763 D71 3.10446 0.00000 -0.00001 0.00000 -0.00001 3.10445 D72 -0.02641 0.00000 -0.00003 0.00000 -0.00004 -0.02645 D73 2.83200 0.00000 -0.00005 0.00000 -0.00005 2.83195 D74 -0.30740 0.00000 -0.00002 0.00000 -0.00002 -0.30742 D75 -0.32081 0.00000 -0.00002 0.00001 -0.00002 -0.32083 D76 2.82298 0.00000 0.00000 0.00001 0.00001 2.82299 D77 3.13256 0.00000 0.00003 0.00001 0.00004 3.13260 D78 -0.02757 0.00000 0.00004 0.00001 0.00005 -0.02752 D79 -0.01121 0.00000 0.00001 0.00000 0.00001 -0.01120 D80 3.11184 0.00000 0.00002 0.00000 0.00002 3.11186 D81 -3.13619 0.00000 -0.00005 -0.00001 -0.00006 -3.13624 D82 -0.00113 0.00000 -0.00003 0.00000 -0.00003 -0.00116 D83 0.00756 0.00000 -0.00003 0.00000 -0.00003 0.00753 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00726 0.00000 0.00001 0.00000 0.00002 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11604 0.00000 0.00001 0.00000 0.00001 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13801 0.00000 -0.00004 -0.00001 -0.00005 3.13796 D90 0.00042 0.00000 -0.00002 0.00000 -0.00003 0.00039 D91 0.00605 0.00000 -0.00003 0.00000 -0.00003 0.00602 D92 -3.13154 0.00000 -0.00001 0.00000 -0.00001 -3.13155 D93 3.14158 0.00000 0.00002 0.00000 0.00003 -3.14158 D94 0.00315 0.00000 0.00003 0.00000 0.00003 0.00318 D95 -0.00402 0.00000 0.00001 0.00000 0.00001 -0.00401 D96 3.14074 0.00000 0.00001 0.00000 0.00001 3.14075 D97 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 D98 -3.13506 0.00000 -0.00001 0.00000 -0.00001 -3.13507 D99 3.13839 0.00000 0.00001 0.00000 0.00002 3.13841 D100 0.00336 0.00000 -0.00001 0.00000 -0.00001 0.00335 D101 -3.10963 0.00000 -0.00002 0.00000 -0.00002 -3.10965 D102 0.02722 0.00000 -0.00001 0.00000 -0.00001 0.02721 D103 0.00177 0.00000 -0.00001 0.00000 -0.00001 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02217 0.00000 0.00003 0.00000 0.00002 -0.02214 D106 3.10870 0.00000 0.00002 -0.00001 0.00002 3.10872 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13916 0.00000 0.00001 0.00000 0.00001 3.13917 D110 -0.00044 0.00000 0.00001 0.00000 0.00001 -0.00043 D111 0.00234 0.00000 -0.00001 0.00000 0.00000 0.00234 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00001 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 -0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 -0.00001 0.00000 -0.00001 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-7.680411D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927693 6.677270 2 9 0 -2.006958 10.812365 2.835652 3 9 0 2.412108 9.469368 -0.000046 4 8 0 1.072977 8.393410 4.471279 5 7 0 1.117238 11.169733 5.084414 6 7 0 2.151838 10.906574 5.914608 7 7 0 2.699538 12.550977 4.462284 8 7 0 -0.511404 7.358170 6.486230 9 7 0 3.789841 4.281922 11.978556 10 6 0 3.071520 11.759404 5.503013 11 6 0 1.463937 12.145411 4.227294 12 6 0 -0.104882 10.396140 5.145341 13 6 0 -0.064481 9.169018 4.193464 14 6 0 -1.365211 8.319464 4.372182 15 6 0 -1.373808 7.104272 3.433542 16 6 0 -1.499407 7.859311 5.800376 17 6 0 -2.209277 7.235641 8.040549 18 6 0 -0.890963 7.007076 7.765330 19 6 0 2.997874 4.744254 11.268406 20 6 0 0.109670 6.428941 8.681388 21 6 0 -0.108396 6.398432 10.064217 22 6 0 0.832834 5.843597 10.916351 23 6 0 2.017518 5.316159 10.389600 24 6 0 2.251274 5.348890 9.010509 25 6 0 1.300579 5.902551 8.167321 26 6 0 0.062492 9.652372 2.751387 27 6 0 1.188018 9.325417 1.997180 28 6 0 1.313320 9.799633 0.701613 29 6 0 0.353029 10.600237 0.105833 30 6 0 -0.775514 10.932572 0.846873 31 6 0 -0.899208 10.457748 2.141307 32 1 0 4.042639 11.816736 5.974025 33 1 0 0.794379 12.524842 3.468905 34 1 0 0.904584 7.946434 5.320435 35 1 0 -2.219797 8.957075 4.135873 36 1 0 -2.757796 7.022025 8.945766 37 1 0 -1.011569 6.825553 10.485839 38 1 0 0.658254 5.825452 11.985906 39 1 0 3.169984 4.940389 8.605399 40 1 0 1.475386 5.924204 7.098164 41 1 0 1.961307 8.705370 2.430193 42 1 0 0.485547 10.953767 -0.909398 43 1 0 -1.558821 11.555860 0.432546 44 1 0 -0.946228 11.045153 4.900759 45 1 0 -0.210246 10.061439 6.177648 46 1 0 -0.494655 6.482322 3.614661 47 1 0 -2.270434 6.502944 3.599944 48 1 0 -1.365081 7.426693 2.389972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904230 0.000000 3 F 8.727976 5.419683 0.000000 4 O 4.649167 4.244127 4.789959 0.000000 5 N 5.471870 3.865907 5.515402 2.843565 0.000000 6 N 5.993651 5.175367 6.092326 3.092431 1.352358 7 N 7.660609 5.274449 5.430591 4.464431 2.190560 8 N 2.553183 5.243555 7.421311 2.764419 4.375566 9 N 9.348853 12.642874 13.126107 8.980251 10.105145 10 C 7.268992 5.814004 5.996895 4.048279 2.083784 11 C 6.607196 3.969986 5.092214 3.780197 1.344173 12 C 4.096433 3.020894 5.802513 2.419222 1.447666 13 C 4.035578 2.884001 4.879471 1.404478 2.488597 14 C 2.848917 2.997886 5.891248 2.441322 3.846279 15 C 3.717700 3.808977 5.631729 2.953901 5.045658 16 C 1.733257 4.215178 7.178937 2.944303 4.279992 17 C 1.718008 6.318610 9.539282 4.985309 5.939824 18 C 2.539607 6.326721 8.790577 4.077960 5.343024 19 C 8.191603 11.531768 12.233064 7.951259 9.114019 20 C 3.986072 7.607046 9.482232 4.744693 6.035605 21 C 4.704305 8.679832 10.820027 6.054464 7.004708 22 C 6.078619 9.902059 11.610687 6.935285 7.903171 23 C 6.760616 10.171864 11.195964 6.737074 7.951091 24 C 6.292514 9.279599 9.909305 5.591252 7.112136 25 C 4.975493 7.966980 8.981290 4.462836 6.105828 26 C 5.265223 2.373881 3.622785 2.358832 2.976220 27 C 6.429390 3.622419 2.346920 2.646325 3.596877 28 C 7.599755 4.074800 1.344892 4.030584 4.596147 29 C 7.843571 3.614754 2.351570 4.944242 5.068985 30 C 6.923848 2.342252 3.608209 4.795892 4.647096 31 C 5.599977 1.354614 4.065354 3.685074 3.637974 32 H 8.069585 6.888815 6.622559 4.774546 3.125379 33 H 6.765424 3.343812 4.897610 4.260410 2.133173 34 H 4.126965 4.781713 5.735806 0.974274 3.238917 35 H 2.848865 2.275517 6.230796 3.357465 4.114776 36 H 2.453893 7.229380 10.618143 6.047855 6.865087 37 H 4.432340 8.683941 11.343065 6.555795 7.251146 38 H 6.777320 10.756385 12.649790 7.952109 8.740859 39 H 7.114982 9.724752 9.753959 5.780289 7.444181 40 H 4.914959 7.361376 7.989383 3.627595 5.630190 41 H 6.571662 4.511202 2.587079 2.247772 3.718928 42 H 8.877744 4.500885 2.596536 5.987670 6.030875 43 H 7.363204 2.555098 4.506535 5.765311 5.380544 44 H 4.130795 2.333240 6.146496 3.360562 2.075365 45 H 3.541995 3.867945 6.737299 2.709368 2.045896 46 H 4.208321 4.652224 5.517049 2.616013 5.170126 47 H 3.467250 4.384595 6.609524 3.938463 5.954737 48 H 4.613215 3.474681 4.914455 3.348210 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473341 6.432088 0.000000 9 N 9.129104 11.227662 7.624281 0.000000 10 C 1.320055 1.359440 5.759767 9.917731 0.000000 11 C 2.203396 1.321520 5.649995 11.283898 2.088249 12 C 2.438257 3.602036 3.345520 9.962197 3.475047 13 C 3.300531 4.376039 2.955619 9.967305 4.273116 14 C 4.630535 5.868221 2.474322 10.036595 5.726828 15 C 5.748336 6.878740 3.182312 10.375269 6.761206 16 C 4.757148 6.436876 1.302954 8.885031 6.016023 17 C 6.083970 8.071756 2.305145 7.760269 7.402049 18 C 5.281089 7.384894 1.379649 6.862046 6.588169 19 C 8.206895 10.361334 6.482037 1.159860 9.080612 20 C 5.645769 7.873219 2.463314 5.387455 6.876660 21 C 6.530793 8.781797 3.726325 4.831208 7.723760 22 C 7.238159 9.493604 4.871025 3.508703 8.325426 23 C 7.162146 9.377677 5.079523 2.595295 8.155063 24 C 6.362574 8.529793 4.247538 3.509261 7.353232 25 C 5.553341 7.738602 2.868479 4.832016 6.673641 26 C 3.993038 4.275873 4.420607 11.308205 4.589693 27 C 4.333041 4.331936 5.187453 11.481907 4.665055 28 C 5.394789 4.861496 6.538513 12.796396 5.475894 29 C 6.088631 5.318849 7.208863 13.881439 6.153326 30 C 5.852521 5.269385 6.681949 13.747290 6.096143 31 C 4.873205 4.766500 5.351274 12.525953 5.363027 32 H 2.099299 2.151369 6.393784 9.638036 1.080838 33 H 3.231555 2.148747 6.124036 12.220175 3.147834 34 H 3.266666 5.015985 1.926176 8.129203 4.389497 35 H 5.106430 6.101027 3.316517 10.930713 6.141673 36 H 6.955727 8.969583 3.347923 7.718648 8.262943 37 H 6.896233 9.101430 4.065799 5.634873 8.114373 38 H 8.056628 10.295845 5.827844 3.491329 9.113920 39 H 6.623620 8.678005 4.887653 3.492276 7.492226 40 H 5.165501 7.236059 2.525481 5.645531 6.256334 41 H 4.125863 4.411697 4.937680 10.680902 4.472350 42 H 7.024657 6.025596 8.283571 14.883926 6.960986 43 H 6.651583 5.946652 7.440751 14.657036 6.869580 44 H 3.262683 3.968801 4.036909 10.875056 4.124944 45 H 2.522476 4.196084 2.737441 9.113400 3.756090 46 H 5.645147 6.910131 3.002215 9.651602 6.643122 47 H 6.656284 7.875466 3.486581 10.576437 7.732304 48 H 6.074648 6.861042 4.184828 11.331538 6.938792 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346061 1.553554 0.000000 14 C 4.760562 2.549272 1.563835 0.000000 15 C 5.839172 3.921329 2.560272 1.535516 0.000000 16 C 5.443037 2.968042 2.521212 1.506481 2.487521 17 C 7.220751 4.774878 4.810213 3.917146 4.683992 18 C 6.668264 4.355229 4.256206 3.668886 4.359699 19 C 10.329925 8.891729 8.888834 8.909352 9.277197 20 C 7.372314 5.318677 5.261160 4.931389 5.495149 21 C 8.340843 6.338534 6.491826 6.137524 6.787144 22 C 9.211658 7.410096 7.553860 7.333994 7.902595 23 C 9.215159 7.603489 7.587578 7.528082 7.942619 24 C 8.348158 6.779803 6.569629 6.589184 6.879328 25 C 7.384023 5.594642 5.322098 5.229817 5.568226 26 C 3.218322 2.512413 1.526217 2.538101 3.003515 27 C 3.605816 3.567766 2.533156 3.629264 3.682333 28 C 4.237428 4.702535 3.806447 4.778965 4.684983 29 C 4.539617 5.064383 4.351027 5.133811 5.126147 30 C 4.232418 4.383415 3.849073 4.427627 4.658829 31 C 3.575473 3.107888 2.562995 3.125096 3.625040 32 H 3.131900 4.461697 5.200889 6.636389 7.615725 33 H 1.080477 2.854905 3.538952 4.812998 5.838225 34 H 4.374842 2.655323 1.924542 2.488033 3.075821 35 H 4.872755 2.750054 2.166477 1.092111 2.154495 36 H 8.144697 5.732873 5.869233 4.953818 5.683907 37 H 8.578951 6.487842 6.781061 6.303462 7.067093 38 H 10.039277 8.262379 8.510225 8.263371 8.882995 39 H 8.601787 7.243063 6.914350 7.064436 7.216407 40 H 6.851675 5.129228 4.619231 4.608388 4.789564 41 H 3.912906 3.807869 2.725419 3.871172 3.833173 42 H 5.363103 6.108962 5.433881 6.185463 6.094009 43 H 4.887203 5.066490 4.698358 5.102203 5.371856 44 H 2.733682 1.090367 2.190349 2.807904 4.226830 45 H 3.309035 1.090314 2.180516 2.761907 4.198670 46 H 6.023453 4.220530 2.781798 2.169515 1.092033 47 H 6.795332 4.715384 3.510904 2.171526 1.092348 48 H 5.800465 4.242378 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734887 6.613660 5.702189 0.000000 20 C 3.596570 2.537509 1.474675 4.227595 0.000000 21 C 4.716929 3.034773 2.503545 3.719583 1.400250 22 C 5.972910 4.411628 3.775459 2.453548 2.420879 23 C 6.316436 5.202715 4.266762 1.435435 2.792160 24 C 5.538482 4.939349 3.764798 2.453792 2.421012 25 C 4.155871 3.756633 2.486851 3.720107 1.399863 26 C 3.866643 6.243136 5.748590 10.258933 6.749639 27 C 4.882215 7.240931 6.555031 10.498489 7.364172 28 C 6.137888 8.534795 7.909067 11.834344 8.745693 29 C 6.585743 8.991420 8.551387 12.879860 9.539343 30 C 5.874193 8.214130 7.955369 12.694175 9.079970 31 C 4.527792 6.848307 6.598246 11.451428 7.747372 32 H 6.812169 8.021434 7.119132 8.896180 7.199055 33 H 5.697753 7.609042 7.193427 11.234997 8.049770 34 H 2.452980 4.195280 3.175516 7.072071 3.772357 35 H 2.120051 4.267310 4.329117 9.790045 5.699086 36 H 3.489709 1.079779 2.208781 6.611402 2.940068 37 H 4.822884 2.753565 2.729224 4.584741 2.161139 38 H 6.859510 5.077126 4.648610 2.675373 3.403673 39 H 6.179925 5.875686 4.633379 2.675761 3.403981 40 H 3.778662 4.023021 2.686509 4.593601 2.150938 41 H 4.904130 7.143526 6.283577 9.740582 6.905659 42 H 7.650932 10.059229 9.629230 13.898517 10.611244 43 H 6.517791 8.773202 8.654894 13.585923 9.854569 44 H 3.356324 5.095679 4.951251 9.787962 6.059495 45 H 2.579465 3.930859 3.509023 8.029963 4.423358 46 H 2.771818 4.805820 4.202438 8.590603 5.102919 47 H 2.697427 4.501062 4.416733 9.468547 5.611724 48 H 3.440356 5.716483 5.412517 10.249754 6.538525 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426713 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005923 9.042501 8.998176 7.904893 6.702712 27 C 8.678998 9.581275 9.337823 8.132040 7.056863 28 C 10.062196 10.964578 10.698343 9.472414 8.421651 29 C 10.818387 11.820455 11.681091 10.510626 9.378363 30 C 10.293828 11.396439 11.419666 10.343302 9.121416 31 C 8.937334 10.064381 10.147787 9.122056 7.867765 32 H 7.957310 8.390937 8.115166 7.366292 6.878010 33 H 9.046880 10.005247 10.067631 9.182930 8.135483 34 H 5.091749 5.978407 5.818368 4.709295 3.526901 35 H 6.793373 8.061463 8.385715 7.534690 6.162445 36 H 2.942638 4.261986 5.272405 5.281510 4.281309 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147636 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239172 9.026521 8.651132 7.392605 6.419267 42 H 11.896389 12.887311 12.719942 11.529831 10.419495 43 H 11.021427 12.176211 12.282792 11.252766 9.998140 44 H 6.996804 8.149146 8.469506 7.717608 6.493452 45 H 5.341667 6.429115 6.724668 6.024309 4.851571 46 H 6.461656 7.448817 7.319204 6.159543 4.928053 47 H 6.817049 7.974637 8.117539 7.145062 5.828683 48 H 7.844145 8.946293 8.938142 7.824756 6.542669 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825211 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394882 2.378962 2.720499 2.394066 1.384311 32 H 5.559805 5.492797 6.270264 7.037668 7.091123 33 H 3.049849 3.543620 3.918414 3.899891 3.446003 34 H 3.196771 3.609148 4.993488 5.876985 5.634936 35 H 2.758456 4.040159 4.998696 5.055753 4.099519 36 H 7.296785 8.316124 9.604955 10.031214 9.209445 37 H 8.304593 9.118379 10.487199 11.129012 10.480124 38 H 10.013820 10.597408 11.981590 12.807337 12.337602 39 H 8.131958 8.174669 9.461992 10.593004 10.567305 40 H 5.898303 6.137660 7.480714 8.486323 8.320393 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410124 3.868860 3.377266 2.162204 1.083386 44 H 2.752664 3.992902 4.928459 4.987719 4.059041 45 H 3.461356 4.469137 5.690058 6.121644 5.430981 46 H 3.332397 3.678427 4.770658 5.476100 5.248262 47 H 4.010173 4.743005 5.666725 5.989923 5.425476 48 H 2.668751 3.205894 3.956669 4.270899 3.875555 31 32 33 34 35 31 C 0.000000 32 H 6.399877 0.000000 33 H 2.983896 4.162719 0.000000 34 H 4.434774 5.025316 4.939851 0.000000 35 H 2.823875 7.125627 4.717951 3.490894 0.000000 36 H 7.845968 8.835520 8.537854 5.235512 5.212383 37 H 9.101466 8.415070 9.218498 5.622226 6.806267 38 H 10.990905 9.137410 10.836959 6.999126 8.928228 39 H 9.422529 7.414163 9.463139 4.995932 8.072184 40 H 7.124757 6.525061 7.563314 2.752372 5.623865 41 H 3.367020 5.154734 4.126621 3.169565 4.522646 42 H 3.386795 7.796097 4.661887 6.930401 6.063037 43 H 2.135603 7.883679 3.961812 6.556506 4.572220 44 H 2.821672 5.161010 2.696182 3.633688 2.562635 45 H 4.113852 4.605384 3.796698 2.539864 3.070302 46 H 4.258926 7.389832 6.180203 2.647859 3.061402 47 H 4.432647 8.586474 6.758218 3.889022 2.512478 48 H 3.076713 7.833348 5.640788 3.742876 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726905 2.457379 0.000000 39 H 6.291870 4.957346 4.303482 0.000000 40 H 4.747491 4.298106 4.956559 2.472106 0.000000 41 H 8.219262 8.790059 10.064966 7.332745 5.455361 42 H 11.095140 12.212082 13.878700 11.571442 9.507752 43 H 9.719471 11.124027 13.085607 11.529162 9.238638 44 H 5.985768 7.000172 8.945331 8.242311 6.075930 45 H 4.836375 5.447347 7.241115 6.598870 4.561296 46 H 5.816680 6.899137 8.475755 6.380799 4.040712 47 H 5.393031 7.007451 8.908455 7.556077 5.157873 48 H 6.714302 8.125848 9.936791 8.085793 5.700246 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475716 5.984669 4.538835 0.000000 45 H 4.538500 7.176810 6.087540 1.771950 0.000000 46 H 3.518047 6.435972 6.082688 4.762079 4.411334 47 H 4.911887 6.909372 6.005893 4.906863 4.853021 48 H 3.563915 5.172129 4.573737 4.424109 4.756261 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729734 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4775186287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4350623613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000023 0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.23D-14 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3665 3575. Iteration 1 A^-1*A deviation from unit magnitude is 1.23D-14 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3673 3560. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000122 0.000001739 0.000000835 2 9 0.000000521 0.000001731 0.000001272 3 9 -0.000001356 -0.000000596 -0.000000805 4 8 -0.000000404 -0.000000370 0.000000011 5 7 0.000001207 -0.000000734 0.000000259 6 7 0.000001978 -0.000000958 -0.000000601 7 7 0.000002444 -0.000001164 0.000000341 8 7 -0.000000533 0.000000365 0.000000052 9 7 -0.000000280 -0.000003190 -0.000002050 10 6 0.000002299 -0.000001650 -0.000000915 11 6 0.000001915 -0.000000807 -0.000000204 12 6 0.000000544 0.000000095 0.000000510 13 6 -0.000000121 0.000000753 0.000000256 14 6 -0.000000793 0.000001303 0.000000771 15 6 -0.000001638 0.000001467 0.000000428 16 6 -0.000000694 0.000001943 0.000000428 17 6 0.000000086 0.000001359 0.000000686 18 6 0.000000042 0.000000356 0.000000532 19 6 0.000000361 -0.000002565 -0.000001468 20 6 0.000000143 -0.000000245 0.000000056 21 6 0.000000312 -0.000000597 0.000000071 22 6 0.000000367 -0.000000913 -0.000000429 23 6 -0.000000231 -0.000001737 -0.000001110 24 6 -0.000000539 -0.000001864 -0.000001322 25 6 -0.000000223 -0.000000894 -0.000000878 26 6 -0.000000428 0.000000261 0.000000395 27 6 -0.000000807 -0.000000052 -0.000000289 28 6 -0.000001178 0.000000100 0.000000013 29 6 -0.000000826 0.000000645 0.000000007 30 6 -0.000000285 0.000001468 0.000000629 31 6 -0.000000287 0.000001431 0.000001096 32 1 0.000002241 -0.000002399 -0.000001043 33 1 0.000001623 -0.000000065 0.000000175 34 1 -0.000000404 -0.000000473 -0.000000481 35 1 -0.000000289 0.000001733 0.000001087 36 1 0.000000617 0.000001479 0.000000875 37 1 0.000001066 0.000000141 0.000000270 38 1 0.000000883 -0.000001188 -0.000000487 39 1 -0.000000954 -0.000002251 -0.000001618 40 1 -0.000001034 -0.000000966 -0.000000665 41 1 -0.000001043 -0.000000593 -0.000000632 42 1 -0.000001036 0.000000808 0.000000297 43 1 -0.000000132 0.000001931 0.000001181 44 1 0.000001394 0.000000766 0.000000838 45 1 0.000001241 0.000000393 0.000000442 46 1 -0.000001997 0.000000678 -0.000000014 47 1 -0.000001981 0.000001894 0.000000707 48 1 -0.000001911 0.000001434 0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003190 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 0.000000860 RMS 0.000000159 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 DE= -8.40D-10 DEPred=-7.68D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00209 0.00257 0.00379 0.00428 0.00532 Eigenvalues --- 0.00713 0.00857 0.00961 0.01091 0.01509 Eigenvalues --- 0.01667 0.01788 0.01843 0.01978 0.02054 Eigenvalues --- 0.02078 0.02115 0.02142 0.02168 0.02197 Eigenvalues --- 0.02209 0.02226 0.02240 0.02246 0.02248 Eigenvalues --- 0.02300 0.02314 0.02351 0.02468 0.02523 Eigenvalues --- 0.02608 0.03230 0.03270 0.04472 0.04733 Eigenvalues --- 0.04976 0.05137 0.05378 0.05527 0.05552 Eigenvalues --- 0.05925 0.06072 0.06642 0.07246 0.07378 Eigenvalues --- 0.08120 0.08670 0.08908 0.09070 0.10762 Eigenvalues --- 0.12405 0.13703 0.13995 0.15258 0.15426 Eigenvalues --- 0.15456 0.15731 0.15876 0.15947 0.15972 Eigenvalues --- 0.15999 0.16020 0.16073 0.16929 0.16949 Eigenvalues --- 0.17518 0.18861 0.18969 0.19818 0.20795 Eigenvalues --- 0.21758 0.22040 0.22261 0.22725 0.22975 Eigenvalues --- 0.23637 0.24261 0.24609 0.24767 0.24887 Eigenvalues --- 0.24963 0.25254 0.25759 0.26483 0.27345 Eigenvalues --- 0.28068 0.28378 0.29328 0.30441 0.31877 Eigenvalues --- 0.32270 0.33259 0.33905 0.34183 0.34454 Eigenvalues --- 0.34659 0.34752 0.34858 0.35120 0.35439 Eigenvalues --- 0.35513 0.35537 0.35560 0.35592 0.35685 Eigenvalues --- 0.35782 0.36047 0.36290 0.36608 0.38004 Eigenvalues --- 0.38049 0.39410 0.40404 0.41644 0.42289 Eigenvalues --- 0.42960 0.43242 0.44358 0.44736 0.45938 Eigenvalues --- 0.46308 0.46575 0.46773 0.47395 0.47599 Eigenvalues --- 0.48245 0.49052 0.49724 0.51471 0.52196 Eigenvalues --- 0.52621 0.53782 0.53822 0.55402 0.60228 Eigenvalues --- 0.61981 0.66317 1.26949 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-1.54945053D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.17368 0.01554 0.73619 0.06601 0.00858 Iteration 1 RMS(Cart)= 0.00001166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 -0.00001 0.00000 -0.00001 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26446 0.00000 0.00001 0.00000 0.00001 1.26447 D6 -0.84897 0.00000 0.00000 0.00001 0.00001 -0.84896 D7 -2.95001 0.00000 0.00001 0.00000 0.00001 -2.95000 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00001 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08131 0.00000 -0.00001 0.00000 -0.00001 -3.08132 D13 0.06782 0.00000 -0.00001 0.00000 -0.00001 0.06781 D14 -1.58258 0.00000 0.00001 0.00000 0.00000 -1.58258 D15 2.55898 0.00000 0.00001 -0.00001 0.00001 2.55898 D16 0.51528 0.00000 0.00001 -0.00001 0.00001 0.51528 D17 1.48601 0.00000 0.00001 -0.00001 0.00001 1.48602 D18 -0.65561 0.00000 0.00002 -0.00001 0.00001 -0.65560 D19 -2.69931 0.00000 0.00002 -0.00001 0.00001 -2.69930 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00001 0.00000 0.00001 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00001 -0.00001 0.00000 0.95273 D31 3.07485 0.00000 0.00001 -0.00001 0.00000 3.07486 D32 -1.09202 0.00000 0.00001 -0.00001 0.00000 -1.09202 D33 3.07681 0.00000 0.00001 -0.00001 0.00000 3.07681 D34 -1.08424 0.00000 0.00001 -0.00001 0.00000 -1.08424 D35 1.03207 0.00000 0.00001 -0.00001 0.00000 1.03207 D36 -1.11122 0.00000 0.00001 0.00000 0.00000 -1.11122 D37 1.01091 0.00000 0.00001 -0.00001 0.00000 1.01091 D38 3.12722 0.00000 0.00001 0.00000 0.00000 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 -0.00001 -0.00001 3.10352 D56 -1.08916 0.00000 0.00000 -0.00001 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 -0.00001 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 -0.00001 0.00000 0.96493 D59 3.05543 0.00000 0.00000 -0.00001 0.00000 3.05543 D60 3.08502 0.00000 0.00000 -0.00001 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 -0.00001 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 -0.00001 0.00000 0.98880 D63 2.36968 0.00000 0.00001 0.00000 0.00001 2.36969 D64 -0.78749 0.00000 0.00000 0.00000 0.00000 -0.78749 D65 -1.76456 0.00000 0.00001 0.00000 0.00001 -1.76455 D66 1.36145 0.00000 0.00000 0.00001 0.00000 1.36145 D67 0.30965 0.00000 0.00001 0.00000 0.00001 0.30966 D68 -2.84752 0.00000 0.00000 0.00001 0.00000 -2.84752 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83195 0.00000 0.00000 0.00000 0.00000 2.83195 D74 -0.30742 0.00000 0.00000 0.00000 -0.00001 -0.30742 D75 -0.32083 0.00000 0.00000 0.00000 -0.00001 -0.32083 D76 2.82299 0.00000 -0.00001 0.00000 -0.00001 2.82298 D77 3.13260 0.00000 0.00000 0.00000 -0.00001 3.13259 D78 -0.02752 0.00000 -0.00001 0.00000 -0.00001 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00001 0.00000 0.00001 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00001 0.00000 0.00000 3.13797 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 -0.00001 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 -0.00001 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00001 3.10873 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 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 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.593590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927687 6.677269 2 9 0 -2.006953 10.812369 2.835650 3 9 0 2.412110 9.469357 -0.000044 4 8 0 1.072979 8.393418 4.471287 5 7 0 1.117237 11.169744 5.084408 6 7 0 2.151843 10.906587 5.914597 7 7 0 2.699529 12.550997 4.462277 8 7 0 -0.511401 7.358183 6.486236 9 7 0 3.789831 4.281885 11.978551 10 6 0 3.071520 11.759423 5.503001 11 6 0 1.463929 12.145425 4.227290 12 6 0 -0.104881 10.396148 5.145341 13 6 0 -0.064479 9.169025 4.193468 14 6 0 -1.365209 8.319471 4.372186 15 6 0 -1.373805 7.104278 3.433547 16 6 0 -1.499406 7.859320 5.800380 17 6 0 -2.209277 7.235636 8.040548 18 6 0 -0.890961 7.007081 7.765335 19 6 0 2.997868 4.744228 11.268404 20 6 0 0.109673 6.428945 8.681392 21 6 0 -0.108395 6.398429 10.064221 22 6 0 0.832832 5.843585 10.916354 23 6 0 2.017514 5.316145 10.389602 24 6 0 2.251272 5.348884 9.010511 25 6 0 1.300582 5.902554 8.167324 26 6 0 0.062496 9.652374 2.751390 27 6 0 1.188023 9.325418 1.997184 28 6 0 1.313322 9.799624 0.701613 29 6 0 0.353028 10.600219 0.105827 30 6 0 -0.775514 10.932560 0.846867 31 6 0 -0.899205 10.457748 2.141306 32 1 0 4.042640 11.816758 5.974009 33 1 0 0.794367 12.524853 3.468901 34 1 0 0.904581 7.946437 5.320439 35 1 0 -2.219795 8.957083 4.135876 36 1 0 -2.757797 7.022011 8.945762 37 1 0 -1.011566 6.825551 10.485844 38 1 0 0.658250 5.825434 11.985908 39 1 0 3.169981 4.940380 8.605400 40 1 0 1.475390 5.924211 7.098168 41 1 0 1.961313 8.705376 2.430201 42 1 0 0.485542 10.953739 -0.909408 43 1 0 -1.558823 11.555843 0.432537 44 1 0 -0.946229 11.045159 4.900758 45 1 0 -0.210243 10.061452 6.177650 46 1 0 -0.494650 6.482330 3.614665 47 1 0 -2.270429 6.502947 3.599952 48 1 0 -1.365082 7.426696 2.389976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904238 0.000000 3 F 8.727976 5.419684 0.000000 4 O 4.649167 4.244127 4.789960 0.000000 5 N 5.471882 3.865902 5.515403 2.843565 0.000000 6 N 5.993668 5.175363 6.092320 3.092428 1.352358 7 N 7.660621 5.274441 5.430601 4.464438 2.190561 8 N 2.553182 5.243554 7.421308 2.764416 4.375566 9 N 9.348856 12.642886 13.126108 8.980256 10.105175 10 C 7.269008 5.813997 5.996894 4.048282 2.083785 11 C 6.607206 3.969978 5.092224 3.780203 1.344173 12 C 4.096443 3.020892 5.802515 2.419221 1.447666 13 C 4.035582 2.884000 4.879471 1.404478 2.488595 14 C 2.848917 2.997886 5.891246 2.441321 3.846278 15 C 3.717694 3.808976 5.631723 2.953902 5.045656 16 C 1.733257 4.215178 7.178935 2.944302 4.279994 17 C 1.718009 6.318617 9.539280 4.985307 5.939837 18 C 2.539609 6.326725 8.790574 4.077958 5.343032 19 C 8.191607 11.531778 12.233065 7.951263 9.114046 20 C 3.986074 7.607050 9.482229 4.744692 6.035615 21 C 4.704310 8.679840 10.820027 6.054464 7.004724 22 C 6.078623 9.902069 11.610688 6.935287 7.903192 23 C 6.760619 10.171873 11.195964 6.737077 7.951113 24 C 6.292515 9.279605 9.909303 5.591254 7.112154 25 C 4.975494 7.966983 8.981286 4.462836 6.105840 26 C 5.265226 2.373880 3.622785 2.358832 2.976217 27 C 6.429392 3.622419 2.346920 2.646326 3.596874 28 C 7.599755 4.074800 1.344893 4.030585 4.596147 29 C 7.843571 3.614755 2.351570 4.944243 5.068989 30 C 6.923851 2.342252 3.608209 4.795892 4.647098 31 C 5.599981 1.354613 4.065354 3.685075 3.637970 32 H 8.069602 6.888808 6.622555 4.774549 3.125380 33 H 6.765432 3.343801 4.897625 4.260417 2.133173 34 H 4.126962 4.781713 5.735806 0.974274 3.238926 35 H 2.848868 2.275517 6.230795 3.357465 4.114774 36 H 2.453893 7.229388 10.618140 6.047854 6.865102 37 H 4.432347 8.683950 11.343065 6.555794 7.251160 38 H 6.777325 10.756396 12.649793 7.952112 8.740882 39 H 7.114983 9.724758 9.753957 5.780293 7.444200 40 H 4.914959 7.361377 7.989376 3.627593 5.630197 41 H 6.571664 4.511203 2.587079 2.247774 3.718923 42 H 8.877743 4.500886 2.596536 5.987671 6.030881 43 H 7.363207 2.555098 4.506536 5.765311 5.380546 44 H 4.130805 2.333238 6.146500 3.360561 2.075365 45 H 3.542010 3.867946 6.737301 2.709367 2.045896 46 H 4.208317 4.652221 5.517038 2.616012 5.170123 47 H 3.467239 4.384597 6.609519 3.938462 5.954736 48 H 4.613210 3.474680 4.914453 3.348215 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473345 6.432092 0.000000 9 N 9.129141 11.227704 7.624286 0.000000 10 C 1.320055 1.359439 5.759773 9.917776 0.000000 11 C 2.203395 1.321520 5.649996 11.283932 2.088249 12 C 2.438259 3.602037 3.345518 9.962217 3.475048 13 C 3.300529 4.376042 2.955617 9.967314 4.273117 14 C 4.630535 5.868222 2.474322 10.036599 5.726829 15 C 5.748335 6.878742 3.182313 10.375265 6.761207 16 C 4.757153 6.436879 1.302954 8.885036 6.016028 17 C 6.083989 8.071770 2.305143 7.760271 7.402067 18 C 5.281102 7.384905 1.379649 6.862048 6.588183 19 C 8.206928 10.361371 6.482042 1.159860 9.080652 20 C 5.645785 7.873234 2.463316 5.387457 6.876677 21 C 6.530815 8.781817 3.726328 4.831210 7.723784 22 C 7.238187 9.493632 4.871028 3.508706 8.325457 23 C 7.162175 9.377708 5.079527 2.595296 8.155098 24 C 6.362597 8.529819 4.247542 3.509260 7.353261 25 C 5.553357 7.738619 2.868483 4.832016 6.673661 26 C 3.993032 4.275874 4.420605 11.308213 4.589689 27 C 4.333032 4.331939 5.187450 11.481912 4.665050 28 C 5.394783 4.861504 6.538509 12.796400 5.475892 29 C 6.088629 5.318859 7.208860 13.881446 6.153328 30 C 5.852519 5.269388 6.681946 13.747299 6.096142 31 C 4.873200 4.766496 5.351272 12.525962 5.363022 32 H 2.099298 2.151369 6.393791 9.638088 1.080838 33 H 3.231555 2.148749 6.124036 12.220207 3.147835 34 H 3.266676 5.016000 1.926171 8.129210 4.389511 35 H 5.106430 6.101025 3.316516 10.930719 6.141673 36 H 6.955750 8.969601 3.347921 7.718648 8.262966 37 H 6.896253 9.101446 4.065800 5.634876 8.114395 38 H 8.056659 10.295876 5.827847 3.491332 9.113955 39 H 6.623644 8.678035 4.887658 3.492274 7.492257 40 H 5.165511 7.236072 2.525485 5.645530 6.256348 41 H 4.125851 4.411700 4.937678 10.680905 4.472344 42 H 7.024658 6.025609 8.283566 14.883932 6.960991 43 H 6.651583 5.946655 7.440747 14.657046 6.869580 44 H 3.262686 3.968799 4.036906 10.875077 4.124945 45 H 2.522479 4.196083 2.737441 9.113421 3.756091 46 H 5.645145 6.910134 3.002219 9.651597 6.643123 47 H 6.656284 7.875468 3.486580 10.576426 7.732305 48 H 6.074648 6.861046 4.184830 11.331537 6.938795 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346063 1.553553 0.000000 14 C 4.760561 2.549271 1.563835 0.000000 15 C 5.839172 3.921328 2.560272 1.535517 0.000000 16 C 5.443038 2.968042 2.521212 1.506481 2.487521 17 C 7.220763 4.774887 4.810216 3.917145 4.683986 18 C 6.668272 4.355234 4.256208 3.668887 4.359698 19 C 10.329955 8.891747 8.888842 8.909356 9.277195 20 C 7.372325 5.318684 5.261162 4.931391 5.495148 21 C 8.340859 6.338545 6.491831 6.137527 6.787143 22 C 9.211680 7.410110 7.553867 7.333998 7.902593 23 C 9.215184 7.603504 7.587585 7.528086 7.942617 24 C 8.348179 6.779815 6.569634 6.589187 6.879326 25 C 7.384037 5.594649 5.322101 5.229819 5.568225 26 C 3.218323 2.512412 1.526217 2.538100 3.003513 27 C 3.605820 3.567766 2.533156 3.629264 3.682331 28 C 4.237436 4.702537 3.806447 4.778963 4.684976 29 C 4.539628 5.064388 4.351027 5.133807 5.126137 30 C 4.232423 4.383418 3.849073 4.427623 4.658821 31 C 3.575470 3.107888 2.562995 3.125094 3.625037 32 H 3.131900 4.461699 5.200889 6.636391 7.615726 33 H 1.080477 2.854904 3.538954 4.812996 5.838224 34 H 4.374854 2.655326 1.924542 2.488029 3.075815 35 H 4.872751 2.750052 2.166477 1.092111 2.154495 36 H 8.144712 5.732885 5.869236 4.953817 5.683900 37 H 8.578965 6.487852 6.781065 6.303465 7.067093 38 H 10.039301 8.262395 8.510233 8.263376 8.882993 39 H 8.601810 7.243075 6.914356 7.064440 7.216405 40 H 6.851685 5.129232 4.619231 4.608389 4.789563 41 H 3.912909 3.807867 2.725420 3.871173 3.833175 42 H 5.363116 6.108968 5.433882 6.185458 6.093996 43 H 4.887207 5.066494 4.698358 5.102198 5.371846 44 H 2.733680 1.090367 2.190347 2.807901 4.226828 45 H 3.309033 1.090314 2.180516 2.761909 4.198673 46 H 6.023453 4.220528 2.781796 2.169516 1.092033 47 H 6.795332 4.715383 3.510904 2.171527 1.092348 48 H 5.800468 4.242379 2.824864 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734892 6.613662 5.702192 0.000000 20 C 3.596573 2.537511 1.474677 4.227597 0.000000 21 C 4.716933 3.034777 2.503546 3.719585 1.400250 22 C 5.972915 4.411631 3.775461 2.453550 2.420880 23 C 6.316441 5.202717 4.266764 1.435436 2.792161 24 C 5.538486 4.939349 3.764800 2.453792 2.421012 25 C 4.155874 3.756633 2.486853 3.720107 1.399863 26 C 3.866642 6.243138 5.748591 10.258939 6.749640 27 C 4.882214 7.240931 6.555030 10.498493 7.364172 28 C 6.137885 8.534793 7.909065 11.834348 8.745691 29 C 6.585740 8.991419 8.551386 12.879866 9.539343 30 C 5.874190 8.214132 7.955369 12.694183 9.079971 31 C 4.527791 6.848310 6.598247 11.451437 7.747375 32 H 6.812176 8.021454 7.119147 8.896226 7.199075 33 H 5.697753 7.609050 7.193433 11.235024 8.049780 34 H 2.452975 4.195277 3.175512 7.072077 3.772356 35 H 2.120051 4.267312 4.329119 9.790051 5.699089 36 H 3.489709 1.079779 2.208780 6.611402 2.940068 37 H 4.822888 2.753572 2.729226 4.584743 2.161139 38 H 6.859514 5.077130 4.648612 2.675375 3.403673 39 H 6.179929 5.875685 4.633381 2.675759 3.403981 40 H 3.778665 4.023019 2.686510 4.593600 2.150938 41 H 4.904130 7.143525 6.283576 9.740583 6.905657 42 H 7.650928 10.059227 9.629228 13.898522 10.611243 43 H 6.517787 8.773204 8.654894 13.585932 9.854571 44 H 3.356322 5.095688 4.951255 9.787980 6.059501 45 H 2.579469 3.930873 3.509031 8.029983 4.423367 46 H 2.771820 4.805815 4.202438 8.590600 5.102919 47 H 2.697425 4.501051 4.416729 9.468537 5.611719 48 H 3.440357 5.716479 5.412517 10.249753 6.538526 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426713 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005927 9.042506 8.998181 7.904895 6.702712 27 C 8.679000 9.581278 9.337826 8.132040 7.056861 28 C 10.062198 10.964581 10.698345 9.472414 8.421648 29 C 10.818390 11.820460 11.681095 10.510626 9.378361 30 C 10.293833 11.396447 11.419672 10.343305 9.121416 31 C 8.937339 10.064388 10.147794 9.122060 7.867767 32 H 7.957337 8.390973 8.115205 7.366325 6.878032 33 H 9.046894 10.005266 10.067653 9.182949 8.135495 34 H 5.091750 5.978411 5.818373 4.709299 3.526901 35 H 6.793378 8.061469 8.385720 7.534694 6.162448 36 H 2.942641 4.261987 5.272405 5.281508 4.281307 37 H 1.084397 2.133401 3.385690 3.873405 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239172 9.026522 8.651133 7.392604 6.419265 42 H 11.896392 12.887316 12.719946 11.529831 10.419493 43 H 11.021433 12.176219 12.282799 11.252769 9.998140 44 H 6.996815 8.149161 8.469521 7.717619 6.493458 45 H 5.341680 6.429131 6.724684 6.024323 4.851580 46 H 6.461657 7.448816 7.319203 6.159541 4.928053 47 H 6.817043 7.974629 8.117530 7.145054 5.828677 48 H 7.844146 8.946294 8.938142 7.824756 6.542669 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559800 5.492791 6.270260 7.037668 7.091121 33 H 3.049852 3.543628 3.918427 3.899906 3.446010 34 H 3.196771 3.609148 4.993488 5.876985 5.634935 35 H 2.758456 4.040160 4.998694 5.055750 4.099516 36 H 7.296788 8.316124 9.604954 10.031214 9.209448 37 H 8.304597 9.118381 10.487201 11.129016 10.480130 38 H 10.013827 10.597413 11.981595 12.807345 12.337611 39 H 8.131961 8.174670 9.461991 10.593005 10.567307 40 H 5.898301 6.137656 7.480709 8.486318 8.320390 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752664 3.992904 4.928463 4.987725 4.059046 45 H 3.461356 4.469137 5.690060 6.121648 5.430985 46 H 3.332391 3.678420 4.770646 5.476085 5.248250 47 H 4.010173 4.743005 5.666720 5.989915 5.425470 48 H 2.668752 3.205897 3.956666 4.270889 3.875546 31 32 33 34 35 31 C 0.000000 32 H 6.399871 0.000000 33 H 2.983894 4.162720 0.000000 34 H 4.434773 5.025330 4.939861 0.000000 35 H 2.823874 7.125627 4.717946 3.490891 0.000000 36 H 7.845972 8.835545 8.537865 5.235508 5.212385 37 H 9.101473 8.415093 9.218510 5.622226 6.806272 38 H 10.990914 9.137450 10.836981 6.999130 8.928235 39 H 9.422533 7.414197 9.463159 4.995937 8.072188 40 H 7.124756 6.525076 7.563322 2.752371 5.623867 41 H 3.367021 5.154725 4.126629 3.169566 4.522648 42 H 3.386796 7.796100 4.661905 6.930400 6.063033 43 H 2.135603 7.883678 3.961818 6.556505 4.572216 44 H 2.821673 5.161012 2.696179 3.633691 2.562631 45 H 4.113854 4.605386 3.796696 2.539868 3.070304 46 H 4.258919 7.389832 6.180201 2.647853 3.061402 47 H 4.432647 8.586476 6.758217 3.889014 2.512481 48 H 3.076711 7.833351 5.640789 3.742875 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726908 2.457379 0.000000 39 H 6.291867 4.957346 4.303481 0.000000 40 H 4.747487 4.298106 4.956559 2.472106 0.000000 41 H 8.219262 8.790059 10.064968 7.332745 5.455357 42 H 11.095139 12.212086 13.878708 11.571442 9.507746 43 H 9.719474 11.124034 13.085618 11.529164 9.238635 44 H 5.985780 7.000182 8.945347 8.242323 6.075933 45 H 4.836391 5.447358 7.241132 6.598883 4.561302 46 H 5.816674 6.899139 8.475755 6.380797 4.040712 47 H 5.393018 7.007448 8.908448 7.556069 5.157868 48 H 6.714295 8.125849 9.936791 8.085793 5.700247 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475716 5.984676 4.538840 0.000000 45 H 4.538499 7.176815 6.087544 1.771950 0.000000 46 H 3.518045 6.435954 6.082675 4.762076 4.411337 47 H 4.911889 6.909360 6.005885 4.906862 4.853025 48 H 3.563923 5.172116 4.573725 4.424108 4.756265 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729732 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766355177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341792706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000007 0.000002 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3663 3556. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3287 3002. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 0.000001908 0.000001182 2 9 0.000000368 0.000001814 0.000001276 3 9 -0.000001598 -0.000000519 -0.000000635 4 8 -0.000000441 -0.000000523 -0.000000213 5 7 0.000002135 -0.000000032 0.000000013 6 7 0.000001408 -0.000001380 -0.000000118 7 7 0.000001944 -0.000000941 -0.000000780 8 7 -0.000000045 0.000000015 0.000000184 9 7 0.000000194 -0.000003166 -0.000001744 10 6 0.000001870 -0.000001987 -0.000000612 11 6 0.000001899 -0.000000711 -0.000000099 12 6 0.000000762 0.000000567 0.000000835 13 6 0.000000069 0.000000382 0.000000204 14 6 -0.000000874 0.000001163 0.000000393 15 6 -0.000001782 0.000001489 0.000000446 16 6 -0.000000390 0.000001313 0.000000828 17 6 0.000000209 0.000001393 0.000001071 18 6 0.000000057 0.000000473 -0.000000108 19 6 -0.000000536 -0.000002450 -0.000001805 20 6 -0.000000124 -0.000000401 -0.000000412 21 6 0.000000299 -0.000000346 -0.000000029 22 6 0.000000406 -0.000000961 -0.000000269 23 6 0.000000132 -0.000001738 -0.000001234 24 6 -0.000000417 -0.000001831 -0.000001234 25 6 -0.000000704 -0.000000873 -0.000000875 26 6 -0.000000311 0.000000646 0.000000243 27 6 -0.000001118 -0.000000100 -0.000000085 28 6 -0.000000897 -0.000000072 -0.000000367 29 6 -0.000000939 0.000000942 0.000000364 30 6 -0.000000397 0.000001358 0.000000887 31 6 0.000000010 0.000000960 0.000000521 32 1 0.000002348 -0.000002385 -0.000000959 33 1 0.000001893 -0.000000048 0.000000556 34 1 -0.000000337 -0.000000288 -0.000000371 35 1 -0.000000261 0.000001697 0.000001096 36 1 0.000000374 0.000001500 0.000001093 37 1 0.000000984 0.000000069 0.000000257 38 1 0.000000891 -0.000001093 -0.000000537 39 1 -0.000001007 -0.000002202 -0.000001668 40 1 -0.000000996 -0.000000967 -0.000000799 41 1 -0.000001100 -0.000000676 -0.000000631 42 1 -0.000001003 0.000000857 0.000000309 43 1 -0.000000016 0.000001937 0.000001170 44 1 0.000001585 0.000000772 0.000000915 45 1 0.000001151 0.000000217 0.000000288 46 1 -0.000001920 0.000000676 0.000000072 47 1 -0.000001973 0.000001988 0.000000739 48 1 -0.000001906 0.000001554 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003166 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 0.000000404 RMS 0.000000109 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 DE= 1.16D-10 DEPred=-2.59D-11 R=-4.47D+00 Trust test=-4.47D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00168 0.00273 0.00378 0.00494 0.00651 Eigenvalues --- 0.00852 0.00872 0.00996 0.01433 0.01454 Eigenvalues --- 0.01716 0.01840 0.01913 0.01977 0.02031 Eigenvalues --- 0.02062 0.02120 0.02146 0.02171 0.02189 Eigenvalues --- 0.02207 0.02236 0.02240 0.02242 0.02253 Eigenvalues --- 0.02291 0.02329 0.02410 0.02510 0.02549 Eigenvalues --- 0.02762 0.03038 0.03762 0.04402 0.04473 Eigenvalues --- 0.04701 0.05027 0.05377 0.05471 0.05531 Eigenvalues --- 0.05739 0.05851 0.06150 0.06983 0.07306 Eigenvalues --- 0.08092 0.08289 0.08655 0.09097 0.11676 Eigenvalues --- 0.12795 0.13272 0.14539 0.15049 0.15464 Eigenvalues --- 0.15557 0.15775 0.15877 0.15931 0.15960 Eigenvalues --- 0.15992 0.16018 0.16074 0.16273 0.17227 Eigenvalues --- 0.17923 0.18416 0.19689 0.20323 0.20818 Eigenvalues --- 0.21691 0.22085 0.22388 0.22708 0.22972 Eigenvalues --- 0.23381 0.24249 0.24547 0.24743 0.24902 Eigenvalues --- 0.25040 0.25343 0.25789 0.26404 0.26674 Eigenvalues --- 0.28049 0.28788 0.29272 0.29654 0.32299 Eigenvalues --- 0.32596 0.33086 0.33899 0.34070 0.34458 Eigenvalues --- 0.34687 0.34721 0.34880 0.35067 0.35442 Eigenvalues --- 0.35507 0.35526 0.35569 0.35600 0.35607 Eigenvalues --- 0.35828 0.35967 0.36282 0.36923 0.37114 Eigenvalues --- 0.38109 0.39435 0.40224 0.41110 0.41640 Eigenvalues --- 0.42931 0.43483 0.44207 0.45543 0.45754 Eigenvalues --- 0.46205 0.46481 0.47047 0.47576 0.47929 Eigenvalues --- 0.48433 0.48681 0.49954 0.51119 0.51975 Eigenvalues --- 0.52795 0.53454 0.54046 0.55435 0.59812 Eigenvalues --- 0.62630 0.65787 1.27503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-7.42236385D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.28629 0.24665 0.01659 0.44659 0.00388 Iteration 1 RMS(Cart)= 0.00000992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26447 0.00000 0.00000 0.00000 0.00000 1.26447 D6 -0.84896 0.00000 0.00000 0.00000 0.00000 -0.84896 D7 -2.95000 0.00000 0.00000 0.00000 0.00000 -2.95000 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58258 0.00000 0.00000 -0.00002 -0.00001 -1.58259 D15 2.55898 0.00000 0.00000 -0.00002 -0.00001 2.55897 D16 0.51528 0.00000 0.00000 -0.00002 -0.00001 0.51527 D17 1.48602 0.00000 0.00000 -0.00001 -0.00001 1.48601 D18 -0.65560 0.00000 0.00000 -0.00001 -0.00001 -0.65562 D19 -2.69930 0.00000 0.00000 -0.00001 -0.00001 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95273 0.00000 0.00000 -0.00001 -0.00001 0.95272 D31 3.07486 0.00000 0.00000 -0.00001 -0.00001 3.07485 D32 -1.09202 0.00000 0.00000 -0.00001 -0.00001 -1.09202 D33 3.07681 0.00000 0.00000 -0.00001 -0.00001 3.07681 D34 -1.08424 0.00000 0.00000 -0.00001 -0.00001 -1.08425 D35 1.03207 0.00000 0.00000 -0.00001 -0.00001 1.03206 D36 -1.11122 0.00000 0.00000 -0.00001 -0.00001 -1.11123 D37 1.01091 0.00000 0.00000 -0.00001 -0.00001 1.01091 D38 3.12722 0.00000 0.00000 -0.00001 -0.00001 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36969 0.00000 0.00000 0.00000 0.00000 2.36969 D64 -0.78749 0.00000 0.00000 0.00000 0.00000 -0.78749 D65 -1.76455 0.00000 0.00000 0.00000 0.00000 -1.76455 D66 1.36145 0.00000 0.00000 0.00000 0.00000 1.36145 D67 0.30966 0.00000 0.00000 0.00000 0.00000 0.30966 D68 -2.84752 0.00000 0.00000 0.00000 0.00000 -2.84752 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83195 0.00000 0.00000 0.00000 0.00001 2.83196 D74 -0.30742 0.00000 0.00000 0.00000 0.00001 -0.30742 D75 -0.32083 0.00000 0.00000 0.00000 0.00001 -0.32082 D76 2.82298 0.00000 0.00001 0.00000 0.00001 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00039 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 -0.00001 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.343093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992916 7.927693 6.677272 2 9 0 -2.006959 10.812363 2.835644 3 9 0 2.412115 9.469363 -0.000040 4 8 0 1.072975 8.393418 4.471287 5 7 0 1.117237 11.169739 5.084410 6 7 0 2.151830 10.906588 5.914616 7 7 0 2.699542 12.550979 4.462282 8 7 0 -0.511405 7.358181 6.486235 9 7 0 3.789843 4.281899 11.978544 10 6 0 3.071516 11.759415 5.503021 11 6 0 1.463943 12.145409 4.227284 12 6 0 -0.104886 10.396149 5.145337 13 6 0 -0.064484 9.169024 4.193466 14 6 0 -1.365214 8.319470 4.372186 15 6 0 -1.373811 7.104276 3.433548 16 6 0 -1.499409 7.859320 5.800380 17 6 0 -2.209277 7.235642 8.040551 18 6 0 -0.890963 7.007082 7.765334 19 6 0 2.997877 4.744238 11.268398 20 6 0 0.109672 6.428945 8.681390 21 6 0 -0.108395 6.398425 10.064219 22 6 0 0.832835 5.843584 10.916350 23 6 0 2.017519 5.316150 10.389597 24 6 0 2.251277 5.348892 9.010507 25 6 0 1.300583 5.902560 8.167321 26 6 0 0.062492 9.652371 2.751388 27 6 0 1.188021 9.325417 1.997184 28 6 0 1.313323 9.799627 0.701615 29 6 0 0.353031 10.600224 0.105828 30 6 0 -0.775514 10.932561 0.846866 31 6 0 -0.899208 10.457745 2.141303 32 1 0 4.042630 11.816752 5.974040 33 1 0 0.794393 12.524829 3.468883 34 1 0 0.904578 7.946438 5.320440 35 1 0 -2.219799 8.957081 4.135876 36 1 0 -2.757796 7.022021 8.945767 37 1 0 -1.011568 6.825542 10.485844 38 1 0 0.658253 5.825430 11.985905 39 1 0 3.169987 4.940393 8.605394 40 1 0 1.475390 5.924219 7.098165 41 1 0 1.961312 8.705376 2.430202 42 1 0 0.485548 10.953748 -0.909405 43 1 0 -1.558822 11.555845 0.432535 44 1 0 -0.946229 11.045162 4.900749 45 1 0 -0.210253 10.061455 6.177646 46 1 0 -0.494657 6.482327 3.614666 47 1 0 -2.270436 6.502947 3.599952 48 1 0 -1.365086 7.426694 2.389977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904237 0.000000 3 F 8.727979 5.419683 0.000000 4 O 4.649166 4.244127 4.789961 0.000000 5 N 5.471877 3.865911 5.515398 2.843560 0.000000 6 N 5.993653 5.175372 6.092333 3.092434 1.352358 7 N 7.660616 5.274457 5.430589 4.464428 2.190561 8 N 2.553182 5.243555 7.421308 2.764415 4.375564 9 N 9.348857 12.642883 13.126096 8.980249 10.105160 10 C 7.268996 5.814010 5.996902 4.048280 2.083785 11 C 6.607206 3.969992 5.092202 3.780189 1.344173 12 C 4.096440 3.020894 5.802511 2.419221 1.447666 13 C 4.035581 2.884000 4.879471 1.404478 2.488595 14 C 2.848917 2.997884 5.891250 2.441322 3.846278 15 C 3.717697 3.808972 5.631731 2.953904 5.045656 16 C 1.733257 4.215178 7.178937 2.944301 4.279991 17 C 1.718008 6.318617 9.539281 4.985305 5.939831 18 C 2.539609 6.326726 8.790574 4.077956 5.343027 19 C 8.191607 11.531776 12.233055 7.951257 9.114032 20 C 3.986074 7.607051 9.482226 4.744689 6.035609 21 C 4.704310 8.679844 10.820025 6.054463 7.004721 22 C 6.078624 9.902071 11.610684 6.935284 7.903186 23 C 6.760620 10.171872 11.195957 6.737072 7.951102 24 C 6.292516 9.279602 9.909294 5.591248 7.112140 25 C 4.975495 7.966981 8.981279 4.462830 6.105828 26 C 5.265226 2.373880 3.622785 2.358833 2.976219 27 C 6.429393 3.622419 2.346920 2.646326 3.596872 28 C 7.599758 4.074799 1.344893 4.030585 4.596145 29 C 7.843575 3.614754 2.351570 4.944243 5.068987 30 C 6.923854 2.342252 3.608209 4.795893 4.647100 31 C 5.599982 1.354613 4.065354 3.685075 3.637975 32 H 8.069587 6.888821 6.622572 4.774551 3.125379 33 H 6.765437 3.343816 4.897583 4.260397 2.133173 34 H 4.126961 4.781713 5.735807 0.974274 3.238920 35 H 2.848868 2.275516 6.230800 3.357466 4.114776 36 H 2.453893 7.229388 10.618141 6.047851 6.865095 37 H 4.432347 8.683957 11.343067 6.555795 7.251162 38 H 6.777325 10.756400 12.649789 7.952109 8.740878 39 H 7.114983 9.724752 9.753945 5.780284 7.444183 40 H 4.914959 7.361372 7.989369 3.627585 5.630183 41 H 6.571665 4.511203 2.587079 2.247774 3.718920 42 H 8.877747 4.500886 2.596536 5.987671 6.030878 43 H 7.363210 2.555098 4.506536 5.765311 5.380549 44 H 4.130809 2.333239 6.146491 3.360561 2.075366 45 H 3.542003 3.867944 6.737299 2.709370 2.045896 46 H 4.208318 4.652219 5.517047 2.616016 5.170124 47 H 3.467244 4.384592 6.609527 3.938464 5.954736 48 H 4.613213 3.474675 4.914461 3.348216 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473339 6.432085 0.000000 9 N 9.129120 11.227673 7.624284 0.000000 10 C 1.320055 1.359439 5.759765 9.917744 0.000000 11 C 2.203395 1.321520 5.649992 11.283910 2.088249 12 C 2.438259 3.602037 3.345522 9.962213 3.475048 13 C 3.300535 4.376040 2.955618 9.967310 4.273120 14 C 4.630536 5.868222 2.474322 10.036597 5.726829 15 C 5.748340 6.878740 3.182312 10.375264 6.761210 16 C 4.757147 6.436875 1.302954 8.885035 6.016022 17 C 6.083972 8.071761 2.305143 7.760273 7.402051 18 C 5.281089 7.384895 1.379649 6.862048 6.588169 19 C 8.206908 10.361343 6.482040 1.159860 9.080623 20 C 5.645772 7.873220 2.463316 5.387457 6.876660 21 C 6.530801 8.781807 3.726328 4.831209 7.723767 22 C 7.238171 9.493616 4.871028 3.508705 8.325436 23 C 7.162157 9.377684 5.079526 2.595296 8.155072 24 C 6.362580 8.529792 4.247540 3.509260 7.353234 25 C 5.553342 7.738597 2.868481 4.832016 6.673638 26 C 3.993044 4.275876 4.420605 11.308207 4.589699 27 C 4.333047 4.331933 5.187450 11.481903 4.665060 28 C 5.394797 4.861497 6.538510 12.796390 5.475902 29 C 6.088641 5.318858 7.208861 13.881437 6.153338 30 C 5.852530 5.269395 6.681948 13.747293 6.096154 31 C 4.873211 4.766506 5.351273 12.525957 5.363035 32 H 2.099298 2.151368 6.393781 9.638049 1.080838 33 H 3.231555 2.148748 6.124033 12.220187 3.147835 34 H 3.266677 5.015988 1.926170 8.129204 4.389505 35 H 5.106431 6.101030 3.316516 10.930717 6.141675 36 H 6.955729 8.969591 3.347921 7.718651 8.262946 37 H 6.896242 9.101443 4.065802 5.634875 8.114383 38 H 8.056643 10.295862 5.827847 3.491332 9.113935 39 H 6.623625 8.678001 4.887656 3.492274 7.492227 40 H 5.165497 7.236047 2.525482 5.645530 6.256326 41 H 4.125866 4.411689 4.937678 10.680895 4.472351 42 H 7.024669 6.025606 8.283568 14.883923 6.961000 43 H 6.651593 5.946665 7.440749 14.657041 6.869592 44 H 3.262683 3.968802 4.036914 10.875077 4.124944 45 H 2.522474 4.196083 2.737446 9.113422 3.756087 46 H 5.645153 6.910130 3.002217 9.651595 6.643126 47 H 6.656287 7.875467 3.486580 10.576429 7.732307 48 H 6.074656 6.861045 4.184829 11.331534 6.938800 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346057 1.553553 0.000000 14 C 4.760560 2.549271 1.563835 0.000000 15 C 5.839168 3.921329 2.560272 1.535517 0.000000 16 C 5.443037 2.968043 2.521212 1.506481 2.487521 17 C 7.220759 4.774886 4.810215 3.917145 4.683987 18 C 6.668267 4.355236 4.256207 3.668887 4.359698 19 C 10.329935 8.891744 8.888838 8.909354 9.277193 20 C 7.372317 5.318685 5.261161 4.931391 5.495147 21 C 8.340856 6.338550 6.491832 6.137528 6.787142 22 C 9.211672 7.410112 7.553867 7.333997 7.902592 23 C 9.215168 7.603503 7.587582 7.528084 7.942615 24 C 8.348158 6.779811 6.569629 6.589185 6.879324 25 C 7.384019 5.594647 5.322097 5.229816 5.568224 26 C 3.218318 2.512412 1.526217 2.538101 3.003514 27 C 3.605805 3.567764 2.533157 3.629266 3.682335 28 C 4.237419 4.702533 3.806447 4.778966 4.684982 29 C 4.539617 5.064384 4.351027 5.133811 5.126144 30 C 4.232422 4.383416 3.849073 4.427626 4.658825 31 C 3.575474 3.107887 2.562995 3.125095 3.625037 32 H 3.131900 4.461698 5.200893 6.636392 7.615731 33 H 1.080477 2.854905 3.538944 4.812993 5.838215 34 H 4.374841 2.655327 1.924543 2.488030 3.075817 35 H 4.872756 2.750052 2.166477 1.092111 2.154495 36 H 8.144708 5.732882 5.869234 4.953817 5.683902 37 H 8.578969 6.487860 6.781069 6.303467 7.067092 38 H 10.039296 8.262398 8.510233 8.263376 8.882992 39 H 8.601783 7.243069 6.914349 7.064436 7.216403 40 H 6.851663 5.129227 4.619226 4.608386 4.789562 41 H 3.912889 3.807866 2.725421 3.871175 3.833179 42 H 5.363104 6.108963 5.433882 6.185462 6.094004 43 H 4.887210 5.066491 4.698358 5.102201 5.371850 44 H 2.733684 1.090367 2.190347 2.807904 4.226830 45 H 3.309034 1.090314 2.180517 2.761907 4.198672 46 H 6.023447 4.220531 2.781798 2.169516 1.092033 47 H 6.795329 4.715383 3.510904 2.171527 1.092348 48 H 5.800463 4.242378 2.824863 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734891 6.613664 5.702192 0.000000 20 C 3.596573 2.537511 1.474676 4.227597 0.000000 21 C 4.716933 3.034777 2.503547 3.719584 1.400250 22 C 5.972915 4.411632 3.775461 2.453550 2.420880 23 C 6.316440 5.202718 4.266764 1.435436 2.792161 24 C 5.538484 4.939350 3.764800 2.453792 2.421013 25 C 4.155873 3.756634 2.486852 3.720107 1.399863 26 C 3.866642 6.243137 5.748591 10.258934 6.749639 27 C 4.882215 7.240931 6.555029 10.498485 7.364170 28 C 6.137887 8.534794 7.909065 11.834339 8.745689 29 C 6.585743 8.991421 8.551387 12.879858 9.539342 30 C 5.874193 8.214134 7.955371 12.694178 9.079971 31 C 4.527792 6.848311 6.598248 11.451432 7.747374 32 H 6.812168 8.021433 7.119130 8.896190 7.199053 33 H 5.697753 7.609053 7.193432 11.235007 8.049775 34 H 2.452975 4.195274 3.175510 7.072071 3.772353 35 H 2.120051 4.267312 4.329119 9.790049 5.699088 36 H 3.489708 1.079779 2.208780 6.611405 2.940069 37 H 4.822889 2.753570 2.729226 4.584743 2.161139 38 H 6.859515 5.077130 4.648612 2.675375 3.403673 39 H 6.179927 5.875687 4.633380 2.675760 3.403981 40 H 3.778663 4.023021 2.686510 4.593600 2.150938 41 H 4.904131 7.143525 6.283575 9.740575 6.905654 42 H 7.650932 10.059230 9.629229 13.898514 10.611243 43 H 6.517790 8.773206 8.654896 13.585927 9.854572 44 H 3.356328 5.095694 4.951262 9.787981 6.059508 45 H 2.579468 3.930869 3.509034 8.029985 4.423371 46 H 2.771819 4.805815 4.202436 8.590597 5.102917 47 H 2.697427 4.501055 4.416730 9.468540 5.611720 48 H 3.440357 5.716480 5.412516 10.249750 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789243 2.426713 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005927 9.042505 8.998177 7.904890 6.702708 27 C 8.678999 9.581276 9.337820 8.132033 7.056856 28 C 10.062197 10.964578 10.698339 9.472406 8.421642 29 C 10.818391 11.820458 11.681090 10.510620 9.378357 30 C 10.293835 11.396446 11.419668 10.343300 9.121412 31 C 8.937341 10.064389 10.147791 9.122055 7.867763 32 H 7.957314 8.390945 8.115174 7.366294 6.878007 33 H 9.046896 10.005263 10.067640 9.182929 8.135478 34 H 5.091748 5.978408 5.818368 4.709292 3.526895 35 H 6.793379 8.061469 8.385719 7.534691 6.162446 36 H 2.942640 4.261988 5.272407 5.281511 4.281309 37 H 1.084397 2.133401 3.385690 3.873405 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873217 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872714 3.390749 2.142440 1.083569 41 H 8.239170 9.026518 8.651126 7.392596 6.419259 42 H 11.896392 12.887314 12.719941 11.529824 10.419488 43 H 11.021436 12.176220 12.282797 11.252765 9.998137 44 H 6.996825 8.149169 8.469524 7.717619 6.493460 45 H 5.341687 6.429136 6.724687 6.024324 4.851582 46 H 6.461654 7.448813 7.319200 6.159539 4.928051 47 H 6.817044 7.974631 8.117532 7.145056 5.828679 48 H 7.844144 8.946292 8.938140 7.824753 6.542666 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380730 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559814 5.492806 6.270277 7.037684 7.091136 33 H 3.049835 3.543596 3.918391 3.899877 3.445997 34 H 3.196771 3.609148 4.993488 5.876986 5.634936 35 H 2.758458 4.040163 4.998699 5.055755 4.099521 36 H 7.296787 8.316123 9.604954 10.031216 9.209450 37 H 8.304600 9.118383 10.487204 11.129020 10.480135 38 H 10.013827 10.597411 11.981593 12.807344 12.337612 39 H 8.131952 8.174660 9.461980 10.592995 10.567299 40 H 5.898294 6.137649 7.480702 8.486312 8.320385 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162205 1.083386 44 H 2.752660 3.992898 4.928454 4.987716 4.059038 45 H 3.461356 4.469137 5.690058 6.121645 5.430982 46 H 3.332394 3.678426 4.770654 5.476093 5.248255 47 H 4.010173 4.743008 5.666726 5.989921 5.425473 48 H 2.668752 3.205900 3.956672 4.270896 3.875550 31 32 33 34 35 31 C 0.000000 32 H 6.399886 0.000000 33 H 2.983889 4.162719 0.000000 34 H 4.434774 5.025326 4.939846 0.000000 35 H 2.823876 7.125629 4.717951 3.490891 0.000000 36 H 7.845973 8.835519 8.537869 5.235506 5.212384 37 H 9.101478 8.415074 9.218521 5.622226 6.806275 38 H 10.990916 9.137422 10.836981 6.999127 8.928235 39 H 9.422526 7.414165 9.463132 4.995929 8.072185 40 H 7.124750 6.525054 7.563300 2.752363 5.623863 41 H 3.367021 5.154739 4.126594 3.169566 4.522651 42 H 3.386796 7.796116 4.661875 6.930401 6.063039 43 H 2.135603 7.883693 3.961813 6.556506 4.572220 44 H 2.821669 5.161010 2.696187 3.633693 2.562634 45 H 4.113852 4.605382 3.796699 2.539872 3.070300 46 H 4.258921 7.389839 6.180189 2.647856 3.061402 47 H 4.432646 8.586479 6.758211 3.889017 2.512479 48 H 3.076711 7.833359 5.640777 3.742876 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726908 2.457379 0.000000 39 H 6.291870 4.957346 4.303481 0.000000 40 H 4.747490 4.298105 4.956559 2.472106 0.000000 41 H 8.219261 8.790060 10.064965 7.332734 5.455349 42 H 11.095142 12.212090 13.878706 11.571432 9.507740 43 H 9.719476 11.124041 13.085620 11.529157 9.238630 44 H 5.985784 7.000197 8.945357 8.242320 6.075931 45 H 4.836386 5.447367 7.241139 6.598883 4.561302 46 H 5.816674 6.899136 8.475751 6.380795 4.040710 47 H 5.393023 7.007448 8.908449 7.556072 5.157871 48 H 6.714297 8.125849 9.936790 8.085789 5.700244 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475712 5.984666 4.538833 0.000000 45 H 4.538500 7.176811 6.087540 1.771950 0.000000 46 H 3.518051 6.435964 6.082679 4.762079 4.411339 47 H 4.911893 6.909369 6.005888 4.906864 4.853024 48 H 3.563926 5.172125 4.573729 4.424108 4.756263 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319095 0.0729733 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4770444562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4345881927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000000 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3666 3576. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3665 3515. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000142 0.000001810 0.000001132 2 9 0.000000405 0.000001846 0.000001309 3 9 -0.000001673 -0.000000524 -0.000000608 4 8 -0.000000476 -0.000000442 -0.000000333 5 7 0.000001451 -0.000000233 0.000000215 6 7 0.000001783 -0.000001517 -0.000000638 7 7 0.000001933 -0.000001215 -0.000000307 8 7 -0.000000038 0.000000264 0.000000002 9 7 0.000000134 -0.000003299 -0.000001796 10 6 0.000002194 -0.000001640 -0.000000611 11 6 0.000001988 -0.000000492 -0.000000187 12 6 0.000000865 0.000000637 0.000000683 13 6 0.000000033 0.000000142 0.000000379 14 6 -0.000000735 0.000001304 0.000000513 15 6 -0.000001820 0.000001395 0.000000405 16 6 -0.000000400 0.000001351 0.000000790 17 6 0.000000187 0.000001258 0.000001006 18 6 -0.000000062 0.000000513 0.000000170 19 6 -0.000000620 -0.000002264 -0.000001857 20 6 -0.000000080 -0.000000342 -0.000000363 21 6 0.000000377 -0.000000357 0.000000117 22 6 0.000000441 -0.000000992 -0.000000382 23 6 0.000000199 -0.000001820 -0.000001178 24 6 -0.000000522 -0.000001811 -0.000001176 25 6 -0.000000534 -0.000000959 -0.000000859 26 6 -0.000000278 0.000000640 0.000000215 27 6 -0.000001085 -0.000000077 -0.000000017 28 6 -0.000000813 -0.000000025 -0.000000501 29 6 -0.000000937 0.000000815 0.000000366 30 6 -0.000000410 0.000001342 0.000000918 31 6 -0.000000013 0.000001102 0.000000547 32 1 0.000002316 -0.000002440 -0.000000978 33 1 0.000001746 0.000000016 0.000000542 34 1 -0.000000435 -0.000000283 -0.000000420 35 1 -0.000000228 0.000001723 0.000001070 36 1 0.000000372 0.000001452 0.000001061 37 1 0.000000985 0.000000137 0.000000259 38 1 0.000000868 -0.000001103 -0.000000536 39 1 -0.000001023 -0.000002226 -0.000001671 40 1 -0.000000989 -0.000000954 -0.000000819 41 1 -0.000001078 -0.000000654 -0.000000591 42 1 -0.000001012 0.000000785 0.000000259 43 1 -0.000000056 0.000001896 0.000001173 44 1 0.000001506 0.000000805 0.000000936 45 1 0.000001140 0.000000170 0.000000339 46 1 -0.000001902 0.000000721 0.000000085 47 1 -0.000001941 0.000001991 0.000000752 48 1 -0.000001903 0.000001554 0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 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 0.000000410 RMS 0.000000113 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 DE= -5.37D-11 DEPred=-1.34D-11 R= 4.00D+00 Trust test= 4.00D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00220 0.00305 0.00402 0.00696 Eigenvalues --- 0.00779 0.00912 0.01081 0.01304 0.01474 Eigenvalues --- 0.01582 0.01695 0.01864 0.02001 0.02024 Eigenvalues --- 0.02072 0.02118 0.02155 0.02176 0.02183 Eigenvalues --- 0.02216 0.02242 0.02243 0.02244 0.02284 Eigenvalues --- 0.02299 0.02339 0.02469 0.02545 0.02572 Eigenvalues --- 0.02700 0.03211 0.03534 0.03933 0.04477 Eigenvalues --- 0.04681 0.04815 0.05083 0.05390 0.05470 Eigenvalues --- 0.05569 0.06008 0.06439 0.06785 0.07390 Eigenvalues --- 0.08014 0.08467 0.08724 0.09029 0.11376 Eigenvalues --- 0.12728 0.13510 0.13952 0.14906 0.15366 Eigenvalues --- 0.15384 0.15709 0.15770 0.15928 0.15972 Eigenvalues --- 0.16006 0.16026 0.16069 0.16180 0.16810 Eigenvalues --- 0.17436 0.18242 0.19839 0.20266 0.21405 Eigenvalues --- 0.21654 0.22147 0.22625 0.22841 0.23065 Eigenvalues --- 0.23571 0.24137 0.24277 0.24734 0.24929 Eigenvalues --- 0.25471 0.25639 0.25910 0.26848 0.27231 Eigenvalues --- 0.27882 0.28738 0.29164 0.29933 0.31815 Eigenvalues --- 0.32214 0.33017 0.34215 0.34331 0.34553 Eigenvalues --- 0.34676 0.34765 0.34916 0.35142 0.35305 Eigenvalues --- 0.35465 0.35506 0.35534 0.35582 0.35650 Eigenvalues --- 0.35705 0.35947 0.36124 0.36714 0.37699 Eigenvalues --- 0.38295 0.39957 0.40595 0.40850 0.41488 Eigenvalues --- 0.43081 0.43479 0.44009 0.44860 0.45930 Eigenvalues --- 0.46075 0.47142 0.47235 0.47564 0.48041 Eigenvalues --- 0.48299 0.48803 0.49805 0.51151 0.52302 Eigenvalues --- 0.53127 0.53333 0.55751 0.56665 0.59988 Eigenvalues --- 0.62810 0.67309 1.26599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 72 71 RFO step: Lambda=-1.00256988D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11109 0.02905 0.04595 0.00668 0.80723 Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 -0.00001 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26447 0.00000 0.00000 0.00000 0.00000 1.26447 D6 -0.84896 0.00000 0.00000 0.00000 0.00000 -0.84896 D7 -2.95000 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00001 0.00001 3.08668 D10 -0.00608 0.00000 0.00000 -0.00001 -0.00001 -0.00609 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 -0.00001 -0.00001 -3.08133 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06780 D14 -1.58259 0.00000 0.00002 0.00000 0.00002 -1.58258 D15 2.55897 0.00000 0.00002 0.00000 0.00002 2.55899 D16 0.51527 0.00000 0.00002 0.00000 0.00002 0.51529 D17 1.48601 0.00000 0.00002 0.00000 0.00002 1.48603 D18 -0.65562 0.00000 0.00002 0.00000 0.00002 -0.65559 D19 -2.69932 0.00000 0.00002 0.00000 0.00002 -2.69930 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00001 0.00001 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95272 0.00000 0.00002 -0.00001 0.00000 0.95272 D31 3.07485 0.00000 0.00002 -0.00001 0.00001 3.07485 D32 -1.09202 0.00000 0.00001 -0.00001 0.00000 -1.09202 D33 3.07681 0.00000 0.00001 -0.00001 0.00000 3.07681 D34 -1.08425 0.00000 0.00001 -0.00001 0.00000 -1.08424 D35 1.03206 0.00000 0.00001 -0.00001 0.00000 1.03206 D36 -1.11123 0.00000 0.00001 -0.00001 0.00000 -1.11123 D37 1.01091 0.00000 0.00001 -0.00001 0.00000 1.01091 D38 3.12722 0.00000 0.00001 -0.00001 0.00000 3.12721 D39 -1.04233 0.00000 0.00000 0.00000 0.00001 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00001 -3.13059 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00001 -1.06454 D48 -0.02879 0.00000 0.00000 0.00001 0.00001 -0.02878 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00001 0.00001 0.00001 2.04346 D51 -1.06625 0.00000 0.00000 0.00001 0.00001 -1.06625 D52 -2.13104 0.00000 0.00001 0.00001 0.00001 -2.13103 D53 1.04244 0.00000 0.00000 0.00001 0.00001 1.04245 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00706 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00001 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00001 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36969 0.00000 0.00000 0.00001 0.00001 2.36970 D64 -0.78749 0.00000 0.00000 0.00000 0.00000 -0.78749 D65 -1.76455 0.00000 0.00000 0.00000 0.00000 -1.76455 D66 1.36145 0.00000 -0.00001 0.00000 0.00000 1.36145 D67 0.30966 0.00000 0.00000 0.00000 0.00000 0.30966 D68 -2.84752 0.00000 -0.00001 0.00000 0.00000 -2.84752 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83196 0.00000 0.00000 -0.00001 -0.00001 2.83195 D74 -0.30742 0.00000 0.00000 -0.00001 -0.00001 -0.30743 D75 -0.32082 0.00000 0.00000 0.00000 -0.00001 -0.32083 D76 2.82299 0.00000 0.00000 0.00000 -0.00001 2.82298 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00001 0.00000 0.00001 3.13797 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00001 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 -0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 -0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.553020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927686 6.677265 2 9 0 -2.006949 10.812372 2.835661 3 9 0 2.412088 9.469335 -0.000063 4 8 0 1.072983 8.393417 4.471284 5 7 0 1.117243 11.169747 5.084411 6 7 0 2.151848 10.906591 5.914600 7 7 0 2.699528 12.551014 4.462293 8 7 0 -0.511400 7.358181 6.486233 9 7 0 3.789822 4.281882 11.978558 10 6 0 3.071521 11.759435 5.503012 11 6 0 1.463933 12.145433 4.227297 12 6 0 -0.104875 10.396150 5.145339 13 6 0 -0.064474 9.169024 4.193467 14 6 0 -1.365205 8.319472 4.372185 15 6 0 -1.373796 7.104277 3.433546 16 6 0 -1.499404 7.859321 5.800378 17 6 0 -2.209276 7.235634 8.040545 18 6 0 -0.890960 7.007078 7.765331 19 6 0 2.997862 4.744227 11.268409 20 6 0 0.109673 6.428943 8.681389 21 6 0 -0.108396 6.398429 10.064218 22 6 0 0.832831 5.843590 10.916353 23 6 0 2.017513 5.316147 10.389603 24 6 0 2.251272 5.348881 9.010513 25 6 0 1.300583 5.902550 8.167324 26 6 0 0.062496 9.652371 2.751388 27 6 0 1.188014 9.325404 1.997174 28 6 0 1.313309 9.799611 0.701602 29 6 0 0.353017 10.600218 0.105825 30 6 0 -0.775518 10.932564 0.846873 31 6 0 -0.899205 10.457748 2.141310 32 1 0 4.042639 11.816776 5.974024 33 1 0 0.794371 12.524861 3.468909 34 1 0 0.904586 7.946438 5.320437 35 1 0 -2.219791 8.957082 4.135871 36 1 0 -2.757799 7.022009 8.945758 37 1 0 -1.011568 6.825553 10.485840 38 1 0 0.658248 5.825442 11.985908 39 1 0 3.169981 4.940375 8.605403 40 1 0 1.475392 5.924204 7.098168 41 1 0 1.961302 8.705356 2.430185 42 1 0 0.485528 10.953740 -0.909409 43 1 0 -1.558825 11.555853 0.432547 44 1 0 -0.946220 11.045162 4.900751 45 1 0 -0.210243 10.061453 6.177647 46 1 0 -0.494644 6.482328 3.614672 47 1 0 -2.270423 6.502949 3.599945 48 1 0 -1.365064 7.426694 2.389975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904229 0.000000 3 F 8.727968 5.419683 0.000000 4 O 4.649168 4.244124 4.789964 0.000000 5 N 5.471885 3.865898 5.515424 2.843570 0.000000 6 N 5.993672 5.175359 6.092345 3.092434 1.352358 7 N 7.660623 5.274441 5.430653 4.464453 2.190561 8 N 2.553182 5.243546 7.421307 2.764417 4.375570 9 N 9.348855 12.642880 13.126127 8.980262 10.105178 10 C 7.269012 5.813996 5.996937 4.048295 2.083786 11 C 6.607209 3.969978 5.092256 3.780211 1.344174 12 C 4.096447 3.020884 5.802522 2.419223 1.447666 13 C 4.035583 2.883997 4.879472 1.404477 2.488599 14 C 2.848916 2.997881 5.891238 2.441321 3.846282 15 C 3.717694 3.808978 5.631704 2.953897 5.045659 16 C 1.733255 4.215170 7.178930 2.944304 4.279996 17 C 1.718009 6.318608 9.539277 4.985309 5.939840 18 C 2.539609 6.326716 8.790573 4.077959 5.343035 19 C 8.191606 11.531772 12.233081 7.951268 9.114048 20 C 3.986074 7.607042 9.482232 4.744693 6.035617 21 C 4.704308 8.679829 10.820031 6.054465 7.004723 22 C 6.078622 9.902057 11.610695 6.935287 7.903188 23 C 6.760619 10.171865 11.195974 6.737079 7.951112 24 C 6.292516 9.279600 9.909313 5.591258 7.112157 25 C 4.975496 7.966978 8.981293 4.462839 6.105843 26 C 5.265223 2.373880 3.622785 2.358833 2.976225 27 C 6.429387 3.622419 2.346920 2.646328 3.596892 28 C 7.599749 4.074800 1.344891 4.030588 4.596164 29 C 7.843564 3.614755 2.351570 4.944244 5.068996 30 C 6.923843 2.342252 3.608209 4.795892 4.647099 31 C 5.599975 1.354614 4.065353 3.685074 3.637973 32 H 8.069608 6.888808 6.622605 4.774565 3.125380 33 H 6.765433 3.343802 4.897654 4.260423 2.133173 34 H 4.126965 4.781708 5.735809 0.974273 3.238928 35 H 2.848869 2.275511 6.230783 3.357466 4.114779 36 H 2.453893 7.229378 10.618138 6.047856 6.865106 37 H 4.432344 8.683937 11.343068 6.555794 7.251158 38 H 6.777323 10.756383 12.649800 7.952111 8.740877 39 H 7.114984 9.724756 9.753970 5.780297 7.444205 40 H 4.914963 7.361376 7.989384 3.627598 5.630205 41 H 6.571659 4.511202 2.587080 2.247777 3.718948 42 H 8.877735 4.500886 2.596536 5.987672 6.030887 43 H 7.363199 2.555100 4.506535 5.765311 5.380544 44 H 4.130812 2.333224 6.146499 3.360562 2.075364 45 H 3.542010 3.867933 6.737309 2.709370 2.045899 46 H 4.208311 4.652226 5.517030 2.616009 5.170126 47 H 3.467242 4.384595 6.609494 3.938460 5.954739 48 H 4.613214 3.474689 4.914422 3.348205 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473350 6.432100 0.000000 9 N 9.129147 11.227713 7.624287 0.000000 10 C 1.320055 1.359439 5.759781 9.917785 0.000000 11 C 2.203395 1.321520 5.650001 11.283938 2.088250 12 C 2.438260 3.602037 3.345522 9.962220 3.475050 13 C 3.300533 4.376052 2.955617 9.967317 4.273126 14 C 4.630539 5.868230 2.474321 10.036600 5.726837 15 C 5.748337 6.878752 3.182309 10.375264 6.761215 16 C 4.757157 6.436885 1.302955 8.885038 6.016035 17 C 6.083993 8.071772 2.305143 7.760269 7.402071 18 C 5.281107 7.384910 1.379648 6.862048 6.588190 19 C 8.206933 10.361378 6.482043 1.159860 9.080659 20 C 5.645789 7.873239 2.463316 5.387456 6.876683 21 C 6.530816 8.781817 3.726327 4.831208 7.723785 22 C 7.238185 9.493629 4.871027 3.508705 8.325456 23 C 7.162176 9.377711 5.079528 2.595296 8.155100 24 C 6.362602 8.529828 4.247544 3.509261 7.353269 25 C 5.553363 7.738629 2.868485 4.832017 6.673670 26 C 3.993040 4.275893 4.420603 11.308217 4.589705 27 C 4.333053 4.331979 5.187449 11.481923 4.665083 28 C 5.394802 4.861544 6.538508 12.796413 5.475925 29 C 6.088638 5.318884 7.208857 13.881455 6.153347 30 C 5.852521 5.269400 6.681942 13.747302 6.096151 31 C 4.873202 4.766508 5.351268 12.525963 5.363030 32 H 2.099300 2.151369 6.393801 9.638100 1.080838 33 H 3.231554 2.148748 6.124039 12.220211 3.147835 34 H 3.266680 5.016010 1.926173 8.129215 4.389521 35 H 5.106436 6.101032 3.316517 10.930722 6.141681 36 H 6.955755 8.969602 3.347922 7.718647 8.262970 37 H 6.896254 9.101443 4.065799 5.634874 8.114394 38 H 8.056656 10.295870 5.827846 3.491330 9.113951 39 H 6.623650 8.678048 4.887661 3.492276 7.492269 40 H 5.165521 7.236088 2.525490 5.645530 6.256363 41 H 4.125880 4.411749 4.937677 10.680919 4.472388 42 H 7.024667 6.025634 8.283564 14.883943 6.961010 43 H 6.651581 5.946659 7.440743 14.657048 6.869583 44 H 3.262686 3.968793 4.036911 10.875082 4.124943 45 H 2.522484 4.196084 2.737444 9.113425 3.756095 46 H 5.645147 6.910148 3.002209 9.651591 6.643133 47 H 6.656288 7.875478 3.486581 10.576430 7.732314 48 H 6.074646 6.861054 4.184826 11.331532 6.938799 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346070 1.553555 0.000000 14 C 4.760567 2.549273 1.563835 0.000000 15 C 5.839178 3.921329 2.560270 1.535517 0.000000 16 C 5.443042 2.968045 2.521212 1.506481 2.487521 17 C 7.220765 4.774890 4.810216 3.917145 4.683985 18 C 6.668276 4.355238 4.256207 3.668886 4.359694 19 C 10.329960 8.891749 8.888844 8.909357 9.277193 20 C 7.372328 5.318686 5.261161 4.931390 5.495145 21 C 8.340859 6.338545 6.491829 6.137525 6.787140 22 C 9.211677 7.410108 7.553864 7.333995 7.902590 23 C 9.215184 7.603504 7.587584 7.528085 7.942614 24 C 8.348184 6.779818 6.569635 6.589188 6.879324 25 C 7.384043 5.594653 5.322102 5.229820 5.568223 26 C 3.218337 2.512414 1.526217 2.538096 3.003507 27 C 3.605848 3.567773 2.533157 3.629257 3.682315 28 C 4.237463 4.702542 3.806448 4.778956 4.684962 29 C 4.539642 5.064387 4.351026 5.133801 5.126130 30 C 4.232429 4.383413 3.849071 4.427619 4.658819 31 C 3.575477 3.107884 2.562993 3.125090 3.625035 32 H 3.131900 4.461701 5.200899 6.636400 7.615737 33 H 1.080477 2.854903 3.538960 4.813000 5.838230 34 H 4.374859 2.655328 1.924540 2.488029 3.075811 35 H 4.872757 2.750057 2.166478 1.092112 2.154495 36 H 8.144714 5.732888 5.869236 4.953816 5.683899 37 H 8.578963 6.487851 6.781062 6.303462 7.067089 38 H 10.039296 8.262392 8.510230 8.263373 8.882991 39 H 8.601818 7.243080 6.914358 7.064442 7.216404 40 H 6.851696 5.129239 4.619236 4.608393 4.789562 41 H 3.912943 3.807879 2.725421 3.871165 3.833153 42 H 5.363129 6.108966 5.433881 6.185452 6.093989 43 H 4.887207 5.066487 4.698357 5.102196 5.371849 44 H 2.733674 1.090367 2.190347 2.807903 4.226829 45 H 3.309034 1.090314 2.180516 2.761907 4.198671 46 H 6.023462 4.220529 2.781795 2.169516 1.092033 47 H 6.795338 4.715385 3.510902 2.171527 1.092348 48 H 5.800472 4.242379 2.824860 2.173984 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734894 6.613661 5.702192 0.000000 20 C 3.596573 2.537510 1.474677 4.227597 0.000000 21 C 4.716931 3.034775 2.503546 3.719584 1.400251 22 C 5.972913 4.411629 3.775460 2.453549 2.420880 23 C 6.316441 5.202716 4.266764 1.435436 2.792161 24 C 5.538488 4.939349 3.764800 2.453793 2.421013 25 C 4.155877 3.756633 2.486853 3.720108 1.399863 26 C 3.866639 6.243136 5.748589 10.258943 6.749639 27 C 4.882210 7.240928 6.555028 10.498502 7.364173 28 C 6.137882 8.534791 7.909064 11.834358 8.745693 29 C 6.585735 8.991415 8.551383 12.879873 9.539342 30 C 5.874185 8.214126 7.955365 12.694185 9.079968 31 C 4.527786 6.848305 6.598242 11.451437 7.747370 32 H 6.812184 8.021459 7.119156 8.896236 7.199083 33 H 5.697755 7.609051 7.193435 11.235027 8.049781 34 H 2.452979 4.195279 3.175514 7.072082 3.772357 35 H 2.120052 4.267314 4.329120 9.790054 5.699090 36 H 3.489708 1.079779 2.208782 6.611402 2.940070 37 H 4.822885 2.753569 2.729225 4.584742 2.161140 38 H 6.859512 5.077128 4.648611 2.675374 3.403673 39 H 6.179933 5.875686 4.633381 2.675762 3.403981 40 H 3.778671 4.023022 2.686512 4.593601 2.150939 41 H 4.904127 7.143524 6.283576 9.740596 6.905660 42 H 7.650923 10.059222 9.629225 13.898530 10.611243 43 H 6.517782 8.773198 8.654889 13.585932 9.854567 44 H 3.356326 5.095696 4.951262 9.787984 6.059506 45 H 2.579467 3.930874 3.509034 8.029987 4.423370 46 H 2.771816 4.805807 4.202427 8.590593 5.102908 47 H 2.697429 4.501055 4.416730 9.468541 5.611721 48 H 3.440358 5.716479 5.412513 10.249749 6.538521 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005924 9.042504 8.998181 7.904898 6.702714 27 C 8.679001 9.581280 9.337830 8.132046 7.056865 28 C 10.062199 10.964584 10.698351 9.472421 8.421653 29 C 10.818388 11.820458 11.681097 10.510631 9.378364 30 C 10.293827 11.396441 11.419670 10.343307 9.121416 31 C 8.937333 10.064382 10.147790 9.122060 7.867766 32 H 7.957340 8.390973 8.115211 7.366337 6.878045 33 H 9.046892 10.005262 10.067653 9.182953 8.135499 34 H 5.091751 5.978411 5.818375 4.709302 3.526905 35 H 6.793378 8.061468 8.385721 7.534697 6.162451 36 H 2.942641 4.261987 5.272405 5.281510 4.281309 37 H 1.084397 2.133400 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.873000 39 H 3.873218 3.408601 2.157025 1.083982 2.147637 40 H 3.395693 3.872715 3.390748 2.142440 1.083569 41 H 8.239176 9.026527 8.651141 7.392612 6.419270 42 H 11.896390 12.887316 12.719949 11.529837 10.419497 43 H 11.021427 12.176212 12.282797 11.252770 9.998141 44 H 6.996818 8.149162 8.469523 7.717624 6.493464 45 H 5.341680 6.429129 6.724685 6.024327 4.851585 46 H 6.461646 7.448806 7.319194 6.159534 4.928044 47 H 6.817046 7.974633 8.117534 7.145058 5.828680 48 H 7.844141 8.946289 8.938137 7.824750 6.542664 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825211 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394066 1.384310 32 H 5.559818 5.492827 6.270298 7.037690 7.091132 33 H 3.049865 3.543654 3.918453 3.899921 3.446017 34 H 3.196769 3.609148 4.993489 5.876985 5.634933 35 H 2.758451 4.040151 4.998684 5.055740 4.099507 36 H 7.296786 8.316122 9.604951 10.031209 9.209441 37 H 8.304593 9.118381 10.487201 11.129012 10.480122 38 H 10.013824 10.597414 11.981598 12.807342 12.337605 39 H 8.131965 8.174678 9.462001 10.593013 10.567312 40 H 5.898305 6.137662 7.480716 8.486324 8.320395 41 H 2.146037 1.081634 2.145994 3.402900 3.867495 42 H 3.908190 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162204 1.083386 44 H 2.752660 3.992904 4.928460 4.987716 4.059033 45 H 3.461356 4.469144 5.690065 6.121646 5.430978 46 H 3.332392 3.678413 4.770643 5.476089 5.248257 47 H 4.010164 4.742986 5.666701 5.989901 5.425462 48 H 2.668742 3.205870 3.956642 4.270877 3.875546 31 32 33 34 35 31 C 0.000000 32 H 6.399881 0.000000 33 H 2.983902 4.162720 0.000000 34 H 4.434771 5.025343 4.939865 0.000000 35 H 2.823866 7.125636 4.717950 3.490892 0.000000 36 H 7.845966 8.835550 8.537866 5.235512 5.212386 37 H 9.101465 8.415094 9.218506 5.622226 6.806271 38 H 10.990907 9.137447 10.836974 6.999130 8.928234 39 H 9.422536 7.414214 9.463166 4.995941 8.072192 40 H 7.124759 6.525095 7.563332 2.752377 5.623872 41 H 3.367021 5.154774 4.126657 3.169568 4.522639 42 H 3.386795 7.796123 4.661918 6.930401 6.063022 43 H 2.135604 7.883682 3.961818 6.556504 4.572209 44 H 2.821663 5.161010 2.696171 3.633691 2.562636 45 H 4.113847 4.605391 3.796695 2.539871 3.070305 46 H 4.258924 7.389845 6.180211 2.647847 3.061402 47 H 4.432640 8.586487 6.758221 3.889015 2.512478 48 H 3.076711 7.833357 5.640795 3.742867 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726908 2.457379 0.000000 39 H 6.291869 4.957347 4.303482 0.000000 40 H 4.747491 4.298107 4.956559 2.472105 0.000000 41 H 8.219261 8.790062 10.064974 7.332755 5.455363 42 H 11.095133 12.212081 13.878706 11.571452 9.507753 43 H 9.719467 11.124025 13.085609 11.529168 9.238639 44 H 5.985787 7.000185 8.945348 8.242328 6.075942 45 H 4.836392 5.447357 7.241130 6.598889 4.561311 46 H 5.816665 6.899128 8.475745 6.380790 4.040704 47 H 5.393021 7.007449 8.908452 7.556073 5.157872 48 H 6.714296 8.125845 9.936787 8.085787 5.700242 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475721 5.984666 4.538825 0.000000 45 H 4.538511 7.176813 6.087535 1.771951 0.000000 46 H 3.518030 6.435959 6.082685 4.762077 4.411333 47 H 4.911866 6.909347 6.005882 4.906864 4.853024 48 H 3.563889 5.172106 4.573732 4.424109 4.756262 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319094 0.0729731 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4758921216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334359256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000011 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3661 3659. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000141 0.000002046 0.000001714 2 9 0.000000472 0.000001988 0.000001060 3 9 -0.000000810 -0.000000703 -0.000001048 4 8 0.000000104 -0.000000241 -0.000000489 5 7 0.000001971 -0.000000692 -0.000000640 6 7 0.000001654 -0.000000931 0.000000404 7 7 0.000003197 -0.000001329 -0.000001219 8 7 -0.000000342 0.000000439 -0.000000050 9 7 0.000000361 -0.000003421 -0.000001555 10 6 0.000001263 -0.000001924 -0.000000512 11 6 0.000001027 -0.000000612 0.000000655 12 6 0.000001051 -0.000000331 0.000000206 13 6 -0.000000729 0.000001338 0.000000064 14 6 -0.000001000 0.000001262 0.000000226 15 6 -0.000001787 0.000001257 0.000000734 16 6 0.000000475 0.000000593 0.000000366 17 6 -0.000000043 0.000001215 0.000000625 18 6 -0.000000105 0.000000620 0.000000514 19 6 -0.000000503 -0.000001943 -0.000002245 20 6 -0.000000185 -0.000000334 -0.000000078 21 6 0.000000255 0.000000010 -0.000000656 22 6 0.000000821 -0.000001538 -0.000000120 23 6 -0.000000294 -0.000001920 -0.000000670 24 6 -0.000000290 -0.000001916 -0.000001310 25 6 -0.000000837 -0.000000808 -0.000000834 26 6 -0.000000124 0.000000491 0.000000384 27 6 -0.000000751 0.000000290 -0.000000504 28 6 -0.000001983 0.000000304 0.000000483 29 6 -0.000000797 0.000000603 0.000000283 30 6 -0.000000263 0.000001368 0.000000340 31 6 -0.000000255 0.000001368 0.000000920 32 1 0.000002229 -0.000002509 -0.000001052 33 1 0.000001740 0.000000016 0.000000306 34 1 -0.000000401 -0.000000715 0.000000211 35 1 0.000000036 0.000001642 0.000001254 36 1 0.000000635 0.000001464 0.000001079 37 1 0.000000990 0.000000091 0.000000196 38 1 0.000000918 -0.000001149 -0.000000699 39 1 -0.000001103 -0.000002134 -0.000001531 40 1 -0.000001080 -0.000000856 -0.000000820 41 1 -0.000000994 -0.000000608 -0.000000574 42 1 -0.000000968 0.000000822 0.000000308 43 1 -0.000000130 0.000001853 0.000001270 44 1 0.000001375 0.000000745 0.000001158 45 1 0.000001306 0.000000535 0.000000370 46 1 -0.000001979 0.000000684 -0.000000044 47 1 -0.000002025 0.000001957 0.000000766 48 1 -0.000001962 0.000001614 0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003421 RMS 0.000001126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001421 RMS 0.000000243 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 DE= -1.13D-10 DEPred=-1.55D-11 R= 7.26D+00 Trust test= 7.26D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00021 0.00234 0.00314 0.00479 0.00721 Eigenvalues --- 0.00914 0.00972 0.01209 0.01285 0.01567 Eigenvalues --- 0.01640 0.01677 0.01835 0.02009 0.02049 Eigenvalues --- 0.02078 0.02126 0.02152 0.02174 0.02202 Eigenvalues --- 0.02226 0.02233 0.02244 0.02254 0.02270 Eigenvalues --- 0.02313 0.02371 0.02393 0.02479 0.02517 Eigenvalues --- 0.02568 0.03315 0.03408 0.03622 0.04468 Eigenvalues --- 0.04750 0.04827 0.05068 0.05378 0.05560 Eigenvalues --- 0.05642 0.05971 0.06547 0.06710 0.07161 Eigenvalues --- 0.08108 0.08635 0.08828 0.09207 0.10834 Eigenvalues --- 0.12572 0.13349 0.14551 0.15014 0.15336 Eigenvalues --- 0.15648 0.15686 0.15883 0.15937 0.15990 Eigenvalues --- 0.16005 0.16037 0.16066 0.16509 0.17570 Eigenvalues --- 0.18146 0.18439 0.19166 0.20034 0.21099 Eigenvalues --- 0.21656 0.22096 0.22243 0.22680 0.22967 Eigenvalues --- 0.23424 0.24238 0.24490 0.24726 0.24989 Eigenvalues --- 0.25123 0.25282 0.25826 0.25949 0.27065 Eigenvalues --- 0.27760 0.29149 0.29413 0.30277 0.31174 Eigenvalues --- 0.32922 0.33449 0.33962 0.34403 0.34533 Eigenvalues --- 0.34670 0.34833 0.34880 0.35162 0.35370 Eigenvalues --- 0.35467 0.35518 0.35537 0.35578 0.35669 Eigenvalues --- 0.35678 0.35952 0.36329 0.36919 0.37244 Eigenvalues --- 0.37537 0.39243 0.39845 0.41285 0.41834 Eigenvalues --- 0.43067 0.43542 0.44914 0.45696 0.46013 Eigenvalues --- 0.46036 0.46586 0.46809 0.47518 0.48086 Eigenvalues --- 0.48364 0.48714 0.49575 0.50179 0.51594 Eigenvalues --- 0.52654 0.53232 0.53813 0.55226 0.59879 Eigenvalues --- 0.62214 0.66774 1.26190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 76 75 74 73 72 RFO step: Lambda=-3.26977552D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08550 0.12761 0.19877 0.54940 0.03872 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 3.27538 0.00000 0.00000 -0.00001 -0.00001 3.27537 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 -0.00001 -0.00001 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00001 0.00001 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00001 0.00001 1.56333 A2 1.86062 0.00000 0.00000 0.00001 0.00001 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 -0.00001 -0.00001 1.90062 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00001 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00001 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00001 0.00000 1.86965 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 -0.00001 0.00000 1.94412 A28 1.92663 0.00000 0.00000 -0.00001 -0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00001 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00001 0.00001 1.92286 A34 1.92530 0.00000 0.00000 -0.00001 -0.00001 1.92530 A35 1.92877 0.00000 0.00000 0.00000 -0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00001 0.00001 2.24730 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09184 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 -0.00001 0.00000 2.11827 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00001 0.00001 0.00002 3.12763 D3 0.00807 0.00000 0.00000 0.00000 0.00001 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26447 0.00000 -0.00001 0.00001 0.00000 1.26448 D6 -0.84896 0.00000 -0.00001 0.00002 0.00001 -0.84895 D7 -2.94999 0.00000 -0.00001 0.00002 0.00001 -2.94999 D8 0.00508 0.00000 0.00000 -0.00001 -0.00001 0.00507 D9 3.08668 0.00000 -0.00001 -0.00001 -0.00002 3.08665 D10 -0.00609 0.00000 0.00001 0.00002 0.00002 -0.00606 D11 -3.14014 0.00000 0.00000 0.00000 0.00001 -3.14014 D12 -3.08133 0.00000 0.00001 0.00002 0.00004 -3.08129 D13 0.06780 0.00000 0.00001 0.00001 0.00002 0.06782 D14 -1.58258 0.00000 -0.00001 -0.00002 -0.00003 -1.58261 D15 2.55899 0.00000 -0.00001 -0.00002 -0.00003 2.55896 D16 0.51529 0.00000 -0.00001 -0.00003 -0.00003 0.51525 D17 1.48603 0.00000 -0.00001 -0.00003 -0.00004 1.48598 D18 -0.65559 0.00000 -0.00002 -0.00003 -0.00005 -0.65564 D19 -2.69930 0.00000 -0.00002 -0.00003 -0.00005 -2.69934 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00001 0.00002 -0.00084 D23 -3.13534 0.00000 0.00000 0.00001 0.00001 -3.13533 D24 0.00412 0.00000 -0.00001 -0.00002 -0.00002 0.00410 D25 3.13783 0.00000 0.00000 0.00000 -0.00001 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 -0.00001 -0.00001 -0.00002 -3.13585 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13629 0.00000 0.00000 -0.00001 -0.00001 -3.13630 D30 0.95272 0.00000 0.00000 0.00005 0.00005 0.95277 D31 3.07485 0.00000 0.00000 0.00005 0.00004 3.07490 D32 -1.09202 0.00000 0.00000 0.00004 0.00004 -1.09198 D33 3.07681 0.00000 0.00000 0.00004 0.00004 3.07685 D34 -1.08424 0.00000 0.00000 0.00004 0.00004 -1.08421 D35 1.03206 0.00000 0.00001 0.00003 0.00004 1.03210 D36 -1.11123 0.00000 0.00000 0.00005 0.00005 -1.11117 D37 1.01091 0.00000 0.00000 0.00004 0.00004 1.01095 D38 3.12721 0.00000 0.00001 0.00004 0.00005 3.12726 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13059 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02309 D44 1.04003 0.00000 0.00000 0.00001 0.00001 1.04004 D45 1.02373 0.00000 0.00000 0.00001 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00001 0.00001 -1.06453 D48 -0.02878 0.00000 -0.00001 0.00000 0.00000 -0.02878 D49 -3.13849 0.00000 0.00000 0.00000 -0.00001 -3.13850 D50 2.04346 0.00000 -0.00001 0.00001 0.00000 2.04346 D51 -1.06625 0.00000 -0.00001 0.00000 0.00000 -1.06625 D52 -2.13103 0.00000 -0.00001 0.00000 0.00000 -2.13103 D53 1.04245 0.00000 0.00000 0.00000 -0.00001 1.04244 D54 1.00706 0.00000 0.00000 0.00002 0.00002 1.00708 D55 3.10352 0.00000 0.00000 0.00002 0.00002 3.10354 D56 -1.08916 0.00000 0.00000 0.00001 0.00001 -1.08915 D57 -1.13153 0.00000 0.00000 0.00003 0.00003 -1.13151 D58 0.96493 0.00000 0.00000 0.00003 0.00003 0.96496 D59 3.05544 0.00000 0.00000 0.00002 0.00002 3.05546 D60 3.08502 0.00000 0.00000 0.00002 0.00002 3.08504 D61 -1.10170 0.00000 0.00000 0.00002 0.00002 -1.10168 D62 0.98881 0.00000 0.00000 0.00002 0.00001 0.98882 D63 2.36970 0.00000 -0.00001 -0.00002 -0.00003 2.36967 D64 -0.78749 0.00000 0.00000 0.00000 0.00000 -0.78750 D65 -1.76455 0.00000 -0.00001 -0.00002 -0.00003 -1.76458 D66 1.36145 0.00000 0.00000 -0.00001 -0.00001 1.36144 D67 0.30966 0.00000 -0.00001 -0.00002 -0.00003 0.30964 D68 -2.84752 0.00000 0.00000 -0.00001 -0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 -0.00001 -0.01466 D70 3.13763 0.00000 0.00000 0.00001 0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02645 0.00000 0.00000 0.00001 0.00002 -0.02643 D73 2.83195 0.00000 0.00001 0.00001 0.00001 2.83196 D74 -0.30743 0.00000 0.00001 0.00000 0.00001 -0.30742 D75 -0.32083 0.00000 0.00001 -0.00001 0.00000 -0.32083 D76 2.82298 0.00000 0.00001 -0.00001 0.00000 2.82298 D77 3.13260 0.00000 0.00000 -0.00001 -0.00001 3.13259 D78 -0.02753 0.00000 0.00000 -0.00001 -0.00001 -0.02754 D79 -0.01120 0.00000 0.00000 -0.00001 -0.00001 -0.01121 D80 3.11186 0.00000 0.00000 -0.00001 -0.00001 3.11185 D81 -3.13624 0.00000 0.00000 0.00002 0.00002 -3.13622 D82 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00115 D83 0.00753 0.00000 0.00000 0.00001 0.00001 0.00754 D84 -3.14058 0.00000 0.00000 0.00000 0.00001 -3.14057 D85 0.00728 0.00000 0.00000 -0.00001 0.00000 0.00727 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 -0.00001 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 -0.00001 0.00002 0.00002 3.13799 D90 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 D91 0.00602 0.00000 0.00000 0.00002 0.00001 0.00604 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 -0.00002 -0.00001 3.14159 D94 0.00318 0.00000 0.00000 -0.00001 -0.00001 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 -0.00001 -0.00001 3.13839 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D104 3.13863 0.00000 0.00000 0.00001 0.00001 3.13863 D105 -0.02214 0.00000 0.00000 0.00001 0.00001 -0.02213 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13916 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 -0.00001 -0.00001 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00001 0.00001 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14023 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00001 0.00000 3.14117 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 -0.00001 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.681299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992896 7.927709 6.677276 2 9 0 -2.006939 10.812363 2.835666 3 9 0 2.412125 9.469359 -0.000031 4 8 0 1.072984 8.393405 4.471302 5 7 0 1.117219 11.169768 5.084395 6 7 0 2.151844 10.906660 5.914577 7 7 0 2.699477 12.551029 4.462191 8 7 0 -0.511393 7.358175 6.486234 9 7 0 3.789778 4.281779 11.978544 10 6 0 3.071497 11.759499 5.502940 11 6 0 1.463876 12.145437 4.227244 12 6 0 -0.104880 10.396136 5.145358 13 6 0 -0.064469 9.169015 4.193478 14 6 0 -1.365203 8.319459 4.372189 15 6 0 -1.373784 7.104268 3.433548 16 6 0 -1.499400 7.859314 5.800379 17 6 0 -2.209265 7.235668 8.040562 18 6 0 -0.890953 7.007097 7.765343 19 6 0 2.997831 4.744156 11.268401 20 6 0 0.109679 6.428953 8.681399 21 6 0 -0.108384 6.398447 10.064231 22 6 0 0.832836 5.843588 10.916360 23 6 0 2.017502 5.316114 10.389601 24 6 0 2.251258 5.348847 9.010510 25 6 0 1.300577 5.902542 8.167327 26 6 0 0.062509 9.652369 2.751403 27 6 0 1.188033 9.325411 1.997196 28 6 0 1.313337 9.799625 0.701626 29 6 0 0.353045 10.600231 0.105847 30 6 0 -0.775499 10.932566 0.846887 31 6 0 -0.899191 10.457744 2.141321 32 1 0 4.042624 11.816871 5.973931 33 1 0 0.794287 12.524826 3.468861 34 1 0 0.904583 7.946417 5.320446 35 1 0 -2.219790 8.957063 4.135870 36 1 0 -2.757788 7.022066 8.945780 37 1 0 -1.011543 6.825590 10.485857 38 1 0 0.658258 5.825445 11.985915 39 1 0 3.169953 4.940321 8.605392 40 1 0 1.475381 5.924197 7.098170 41 1 0 1.961320 8.705361 2.430205 42 1 0 0.485557 10.953757 -0.909386 43 1 0 -1.558804 11.555851 0.432554 44 1 0 -0.946246 11.045130 4.900798 45 1 0 -0.210206 10.061431 6.177667 46 1 0 -0.494644 6.482305 3.614684 47 1 0 -2.270422 6.502951 3.599929 48 1 0 -1.365033 7.426692 2.389980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904213 0.000000 3 F 8.727964 5.419683 0.000000 4 O 4.649148 4.244124 4.789968 0.000000 5 N 5.471862 3.865861 5.515392 2.843594 0.000000 6 N 5.993680 5.175331 6.092303 3.092479 1.352359 7 N 7.660601 5.274362 5.430532 4.464460 2.190561 8 N 2.553179 5.243540 7.421299 2.764399 4.375589 9 N 9.348846 12.642890 13.126125 8.980263 10.105259 10 C 7.269013 5.813943 5.996849 4.048323 2.083786 11 C 6.607171 3.969904 5.092192 3.780225 1.344176 12 C 4.096406 3.020885 5.802521 2.419224 1.447671 13 C 4.035564 2.883996 4.879471 1.404477 2.488601 14 C 2.848909 2.997882 5.891246 2.441320 3.846287 15 C 3.717708 3.808978 5.631716 2.953892 5.045660 16 C 1.733251 4.215165 7.178929 2.944292 4.280004 17 C 1.718007 6.318593 9.539274 4.985291 5.939829 18 C 2.539604 6.326705 8.790568 4.077941 5.343040 19 C 8.191597 11.531777 12.233076 7.951264 9.114117 20 C 3.986070 7.607033 9.482223 4.744675 6.035637 21 C 4.704309 8.679822 10.820020 6.054448 7.004740 22 C 6.078620 9.902053 11.610682 6.935272 7.903220 23 C 6.760612 10.171863 11.195964 6.737068 7.951162 24 C 6.292509 9.279599 9.909306 5.591250 7.112212 25 C 4.975487 7.966970 8.981284 4.462824 6.105880 26 C 5.265209 2.373878 3.622786 2.358835 2.976199 27 C 6.429377 3.622417 2.346920 2.646333 3.596868 28 C 7.599744 4.074801 1.344891 4.030593 4.596130 29 C 7.843556 3.614753 2.351572 4.944248 5.068952 30 C 6.923832 2.342251 3.608211 4.795895 4.647054 31 C 5.599961 1.354613 4.065354 3.685075 3.637934 32 H 8.069623 6.888756 6.622504 4.774597 3.125381 33 H 6.765366 3.343701 4.897600 4.260423 2.133171 34 H 4.126947 4.781709 5.735809 0.974270 3.238970 35 H 2.848861 2.275516 6.230791 3.357467 4.114778 36 H 2.453890 7.229358 10.618134 6.047837 6.865087 37 H 4.432349 8.683928 11.343054 6.555774 7.251160 38 H 6.777322 10.756379 12.649785 7.952095 8.740905 39 H 7.114973 9.724754 9.753963 5.780292 7.444270 40 H 4.914949 7.361363 7.989376 3.627582 5.630239 41 H 6.571652 4.511201 2.587077 2.247784 3.718942 42 H 8.877728 4.500883 2.596541 5.987678 6.030843 43 H 7.363191 2.555103 4.506535 5.765315 5.380501 44 H 4.130734 2.333242 6.146530 3.360565 2.075364 45 H 3.541997 3.867960 6.737293 2.709348 2.045902 46 H 4.208316 4.652237 5.517061 2.616019 5.170152 47 H 3.467271 4.384581 6.609503 3.938460 5.954740 48 H 4.613227 3.474686 4.914424 3.348188 5.237563 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473407 6.432121 0.000000 9 N 9.129270 11.227859 7.624288 0.000000 10 C 1.320054 1.359440 5.759829 9.917947 0.000000 11 C 2.203398 1.321519 5.650009 11.284041 2.088252 12 C 2.438265 3.602041 3.345506 9.962237 3.475054 13 C 3.300551 4.376029 2.955607 9.967324 4.273124 14 C 4.630571 5.868212 2.474317 10.036600 5.726848 15 C 5.748368 6.878718 3.182307 10.375248 6.761219 16 C 4.757198 6.436886 1.302956 8.885037 6.016063 17 C 6.084017 8.071775 2.305149 7.760263 7.402096 18 C 5.281149 7.384930 1.379653 6.862045 6.588233 19 C 8.207044 10.361504 6.482042 1.159860 9.080804 20 C 5.645848 7.873283 2.463318 5.387453 6.876750 21 C 6.530868 8.781868 3.726333 4.831206 7.723853 22 C 7.238253 9.493703 4.871031 3.508702 8.325546 23 C 7.162268 9.377807 5.079527 2.595295 8.155217 24 C 6.362702 8.529921 4.247542 3.509260 7.353387 25 C 5.553443 7.738691 2.868480 4.832015 6.673759 26 C 3.993023 4.275819 4.420594 11.308223 4.589659 27 C 4.333030 4.331890 5.187440 11.481926 4.665026 28 C 5.394763 4.861425 6.538502 12.796416 5.475843 29 C 6.088589 5.318749 7.208850 13.881459 6.153252 30 C 5.852476 5.269279 6.681935 13.747309 6.096067 31 C 4.873171 4.766412 5.351260 12.525970 5.362967 32 H 2.099299 2.151370 6.393864 9.638305 1.080838 33 H 3.231555 2.148753 6.124021 12.220291 3.147839 34 H 3.266755 5.016044 1.926157 8.129219 4.389581 35 H 5.106457 6.101005 3.316515 10.930724 6.141682 36 H 6.955771 8.969601 3.347929 7.718644 8.262989 37 H 6.896286 9.101477 4.065807 5.634871 8.114441 38 H 8.056717 10.295945 5.827850 3.491329 9.114038 39 H 6.623763 8.678153 4.887654 3.492279 7.492402 40 H 5.165601 7.236139 2.525477 5.645531 6.256445 41 H 4.125877 4.411690 4.937670 10.680923 4.472355 42 H 7.024614 6.025493 8.283557 14.883948 6.960908 43 H 6.651536 5.946538 7.440739 14.657058 6.869497 44 H 3.262681 3.968804 4.036873 10.875079 4.124944 45 H 2.522481 4.196095 2.737429 9.113420 3.756098 46 H 5.645203 6.910144 3.002203 9.651567 6.643166 47 H 6.656326 7.875445 3.486595 10.576428 7.732325 48 H 6.074651 6.860986 4.184817 11.331511 6.938771 11 12 13 14 15 11 C 0.000000 12 C 2.522694 0.000000 13 C 3.346053 1.553556 0.000000 14 C 4.760547 2.549273 1.563838 0.000000 15 C 5.839148 3.921327 2.560269 1.535516 0.000000 16 C 5.443033 2.968030 2.521204 1.506476 2.487521 17 C 7.220747 4.774851 4.810201 3.917143 4.684002 18 C 6.668276 4.355207 4.256194 3.668884 4.359704 19 C 10.330047 8.891758 8.888846 8.909354 9.277180 20 C 7.372350 5.318662 5.261150 4.931388 5.495148 21 C 8.340882 6.338521 6.491819 6.137526 6.787148 22 C 9.211720 7.410092 7.553857 7.333995 7.902592 23 C 9.215248 7.603500 7.587581 7.528082 7.942605 24 C 8.348248 6.779817 6.569633 6.589184 6.879312 25 C 7.384082 5.594640 5.322093 5.229813 5.568215 26 C 3.218280 2.512414 1.526216 2.538101 3.003511 27 C 3.605794 3.567773 2.533156 3.629262 3.682321 28 C 4.237390 4.702544 3.806448 4.778964 4.684972 29 C 4.539551 5.064387 4.351026 5.133806 5.126138 30 C 4.232336 4.383416 3.849071 4.427621 4.658822 31 C 3.575397 3.107887 2.562992 3.125092 3.625037 32 H 3.131902 4.461705 5.200901 6.636419 7.615750 33 H 1.080477 2.854902 3.538927 4.812953 5.838170 34 H 4.374891 2.655334 1.924543 2.488027 3.075801 35 H 4.872728 2.750062 2.166483 1.092110 2.154491 36 H 8.144689 5.732842 5.869219 4.953813 5.683918 37 H 8.578970 6.487818 6.781049 6.303465 7.067103 38 H 10.039338 8.262374 8.510221 8.263373 8.882993 39 H 8.601894 7.243086 6.914357 7.064434 7.216383 40 H 6.851729 5.129225 4.619223 4.608381 4.789548 41 H 3.912917 3.807881 2.725422 3.871172 3.833159 42 H 5.363038 6.108968 5.433881 6.185457 6.093997 43 H 4.887114 5.066493 4.698359 5.102199 5.371851 44 H 2.733687 1.090367 2.190352 2.807888 4.226819 45 H 3.309046 1.090313 2.180516 2.761926 4.198680 46 H 6.023463 4.220540 2.781809 2.169521 1.092032 47 H 6.795304 4.715380 3.510900 2.171521 1.092348 48 H 5.800416 4.242369 2.824847 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226560 1.365994 0.000000 19 C 7.734892 6.613655 5.702188 0.000000 20 C 3.596574 2.537511 1.474677 4.227593 0.000000 21 C 4.716937 3.034778 2.503548 3.719580 1.400252 22 C 5.972917 4.411630 3.775461 2.453546 2.420879 23 C 6.316440 5.202714 4.266762 1.435434 2.792159 24 C 5.538486 4.939348 3.764800 2.453791 2.421013 25 C 4.155872 3.756632 2.486852 3.720106 1.399863 26 C 3.866634 6.243124 5.748578 10.258943 6.749629 27 C 4.882206 7.240921 6.555020 10.498500 7.364163 28 C 6.137880 8.534787 7.909059 11.834357 8.745685 29 C 6.585732 8.991408 8.551376 12.879872 9.539333 30 C 5.874180 8.214116 7.955355 12.694187 9.079959 31 C 4.527780 6.848292 6.598231 11.451438 7.747360 32 H 6.812225 8.021502 7.119218 8.896420 7.199174 33 H 5.697718 7.609006 7.193410 11.235091 8.049778 34 H 2.452969 4.195265 3.175500 7.072081 3.772344 35 H 2.120048 4.267310 4.329117 9.790054 5.699088 36 H 3.489710 1.079779 2.208785 6.611399 2.940076 37 H 4.822894 2.753574 2.729228 4.584738 2.161141 38 H 6.859517 5.077128 4.648610 2.675372 3.403672 39 H 6.179925 5.875683 4.633379 2.675765 3.403981 40 H 3.778659 4.023019 2.686509 4.593601 2.150939 41 H 4.904125 7.143520 6.283570 9.740595 6.905652 42 H 7.650920 10.059216 9.629218 13.898531 10.611235 43 H 6.517780 8.773190 8.654883 13.585937 9.854561 44 H 3.356285 5.095619 4.951201 9.787972 6.059457 45 H 2.579474 3.930846 3.509001 8.029974 4.423335 46 H 2.771813 4.805817 4.202432 8.590572 5.102906 47 H 2.697438 4.501093 4.416761 9.468543 5.611746 48 H 3.440354 5.716494 5.412518 10.249729 6.538518 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789247 2.426716 1.399144 0.000000 25 C 2.414402 2.789164 2.407567 1.386121 0.000000 26 C 8.005914 9.042496 8.998176 7.904894 6.702705 27 C 8.678990 9.581270 9.337823 8.132041 7.056857 28 C 10.062190 10.964574 10.698344 9.472417 8.421645 29 C 10.818379 11.820450 11.681091 10.510627 9.378356 30 C 10.293819 11.396434 11.419666 10.343303 9.121407 31 C 8.937324 10.064375 10.147786 9.122056 7.867756 32 H 7.957433 8.391093 8.115362 7.366488 6.878161 33 H 9.046892 10.005282 10.067692 9.182991 8.135513 34 H 5.091740 5.978402 5.818369 4.709297 3.526892 35 H 6.793380 8.061470 8.385720 7.534694 6.162445 36 H 2.942648 4.261992 5.272408 5.281515 4.281314 37 H 1.084397 2.133400 3.385690 3.873408 3.401984 38 H 2.146845 1.083861 2.157587 3.408493 3.873000 39 H 3.873220 3.408603 2.157027 1.083981 2.147636 40 H 3.395694 3.872716 3.390748 2.142442 1.083569 41 H 8.239167 9.026518 8.651134 7.392609 6.419263 42 H 11.896382 12.887308 12.719944 11.529834 10.419489 43 H 11.021422 12.176209 12.282795 11.252769 9.998134 44 H 6.996765 8.149120 8.469497 7.717604 6.493430 45 H 5.341648 6.429101 6.724663 6.024305 4.851553 46 H 6.461647 7.448800 7.319178 6.159517 4.928032 47 H 6.817076 7.974655 8.117544 7.145064 5.828692 48 H 7.844143 8.946284 8.938122 7.824732 6.542649 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 2.825212 2.428903 1.384949 0.000000 30 C 2.443019 2.785967 2.380733 1.390395 0.000000 31 C 1.394881 2.378960 2.720501 2.394066 1.384311 32 H 5.559773 5.492767 6.270206 7.037586 7.091042 33 H 3.049796 3.543598 3.918383 3.899824 3.445906 34 H 3.196771 3.609149 4.993491 5.876986 5.634934 35 H 2.758457 4.040157 4.998693 5.055746 4.099512 36 H 7.296771 8.316113 9.604945 10.031199 9.209427 37 H 8.304580 9.118367 10.487189 11.129000 10.480111 38 H 10.013814 10.597403 11.981586 12.807332 12.337596 39 H 8.131962 8.174674 9.461996 10.593008 10.567308 40 H 5.898293 6.137652 7.480707 8.486314 8.320383 41 H 2.146038 1.081634 2.145992 3.402899 3.867495 42 H 3.908192 3.404879 2.147697 1.083162 2.162223 43 H 3.410126 3.868860 3.377266 2.162201 1.083385 44 H 2.752683 3.992929 4.928493 4.987749 4.059066 45 H 3.461356 4.469132 5.690057 6.121646 5.430989 46 H 3.332414 3.678441 4.770673 5.476115 5.248276 47 H 4.010161 4.742989 5.666705 5.989898 5.425451 48 H 2.668734 3.205863 3.956642 4.270878 3.875543 31 32 33 34 35 31 C 0.000000 32 H 6.399817 0.000000 33 H 2.983799 4.162724 0.000000 34 H 4.434771 5.025411 4.939875 0.000000 35 H 2.823871 7.125644 4.717892 3.490893 0.000000 36 H 7.845950 8.835590 8.537813 5.235498 5.212379 37 H 9.101453 8.415164 9.218491 5.622213 6.806275 38 H 10.990899 9.137564 10.836994 6.999120 8.928236 39 H 9.422532 7.414383 9.463217 4.995937 8.072186 40 H 7.124745 6.525202 7.563339 2.752361 5.623859 41 H 3.367020 5.154737 4.126631 3.169570 4.522646 42 H 3.386794 7.796009 4.661826 6.930403 6.063027 43 H 2.135607 7.883590 3.961706 6.556507 4.572215 44 H 2.821692 5.161010 2.696183 3.633689 2.562626 45 H 4.113861 4.605393 3.796704 2.539856 3.070341 46 H 4.258941 7.389888 6.180184 2.647845 3.061403 47 H 4.432628 8.586511 6.758151 3.889014 2.512461 48 H 3.076705 7.833335 5.640711 3.742847 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336624 0.000000 38 H 4.726912 2.457377 0.000000 39 H 6.291872 4.957348 4.303486 0.000000 40 H 4.747495 4.298108 4.956560 2.472105 0.000000 41 H 8.219256 8.790050 10.064963 7.332752 5.455356 42 H 11.095125 12.212070 13.878696 11.571448 9.507744 43 H 9.719454 11.124018 13.085606 11.529166 9.238628 44 H 5.985700 7.000120 8.945302 8.242319 6.075910 45 H 4.836358 5.447322 7.241102 6.598871 4.561276 46 H 5.816678 6.899134 8.475739 6.380765 4.040688 47 H 5.393063 7.007488 8.908476 7.556068 5.157877 48 H 6.714314 8.125855 9.936784 8.085759 5.700220 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518479 0.000000 44 H 4.475744 5.984701 4.538862 0.000000 45 H 4.538493 7.176814 6.087556 1.771952 0.000000 46 H 3.518058 6.435985 6.082702 4.762080 4.411341 47 H 4.911873 6.909343 6.005868 4.906841 4.853040 48 H 3.563879 5.172107 4.573731 4.424102 4.756264 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774640 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319112 0.0729729 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4783118777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4358554497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000011 0.000012 -0.000015 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3662 3512. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003015 0.000002509 0.000001101 2 9 -0.000000120 0.000001940 0.000001579 3 9 -0.000000999 -0.000000789 -0.000001211 4 8 0.000001791 0.000002305 -0.000004824 5 7 0.000000754 -0.000000374 0.000001231 6 7 0.000000817 -0.000002377 -0.000000838 7 7 0.000001673 0.000001363 0.000001455 8 7 -0.000002588 -0.000000377 0.000003665 9 7 -0.000000764 -0.000002861 -0.000002343 10 6 0.000001856 -0.000001717 -0.000002754 11 6 0.000001824 -0.000004711 0.000000350 12 6 0.000004083 0.000001660 -0.000000864 13 6 -0.000002196 0.000001374 0.000002081 14 6 0.000001655 0.000001936 -0.000001633 15 6 -0.000003338 0.000000838 0.000000422 16 6 0.000001166 0.000000301 0.000003167 17 6 0.000001581 0.000001804 -0.000000005 18 6 0.000001103 -0.000000045 -0.000001925 19 6 0.000001935 -0.000002720 -0.000000844 20 6 -0.000000379 0.000000103 0.000000548 21 6 0.000000860 0.000000124 -0.000001801 22 6 0.000000539 -0.000001635 -0.000001160 23 6 -0.000000952 -0.000001989 -0.000000359 24 6 -0.000001540 -0.000000850 -0.000001896 25 6 -0.000000519 -0.000001520 -0.000000755 26 6 0.000000237 -0.000000683 -0.000000058 27 6 0.000000139 -0.000000098 -0.000001547 28 6 -0.000003541 0.000001234 0.000001345 29 6 0.000000093 -0.000000336 -0.000000159 30 6 0.000000682 0.000001096 0.000000100 31 6 -0.000001049 0.000002118 0.000000583 32 1 0.000002094 -0.000002590 -0.000001151 33 1 0.000002730 0.000000461 0.000000171 34 1 -0.000001567 -0.000001726 0.000003028 35 1 -0.000000240 0.000002313 0.000001087 36 1 0.000000916 0.000001201 0.000001163 37 1 0.000000642 0.000000142 0.000000246 38 1 0.000001161 -0.000001360 -0.000000306 39 1 -0.000000768 -0.000002373 -0.000001260 40 1 -0.000001104 -0.000001051 -0.000000355 41 1 -0.000001082 -0.000000517 -0.000000156 42 1 -0.000000790 0.000000759 0.000000670 43 1 -0.000000450 0.000002027 0.000001725 44 1 0.000000661 0.000000550 0.000000751 45 1 0.000001256 0.000000645 0.000000599 46 1 -0.000001574 0.000001066 0.000000134 47 1 -0.000001944 0.000001592 0.000000621 48 1 -0.000001729 0.000001237 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004824 RMS 0.000001608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003742 RMS 0.000000669 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 DE= 4.55D-10 DEPred=-6.68D-11 R=-6.81D+00 Trust test=-6.81D+00 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00082 0.00257 0.00381 0.00410 0.00567 Eigenvalues --- 0.00790 0.00899 0.01131 0.01361 0.01532 Eigenvalues --- 0.01604 0.01674 0.01824 0.02005 0.02029 Eigenvalues --- 0.02062 0.02101 0.02132 0.02154 0.02177 Eigenvalues --- 0.02204 0.02221 0.02241 0.02244 0.02248 Eigenvalues --- 0.02296 0.02342 0.02370 0.02445 0.02492 Eigenvalues --- 0.02593 0.03098 0.03249 0.04358 0.04646 Eigenvalues --- 0.04919 0.05018 0.05233 0.05453 0.05545 Eigenvalues --- 0.05818 0.06179 0.06413 0.06617 0.07327 Eigenvalues --- 0.07927 0.08371 0.08692 0.09001 0.11638 Eigenvalues --- 0.12397 0.13825 0.13911 0.14554 0.15262 Eigenvalues --- 0.15600 0.15760 0.15845 0.15932 0.15956 Eigenvalues --- 0.15998 0.16027 0.16036 0.16097 0.16969 Eigenvalues --- 0.18222 0.18841 0.19528 0.20068 0.20705 Eigenvalues --- 0.21811 0.22032 0.22139 0.22601 0.23030 Eigenvalues --- 0.23335 0.23501 0.24336 0.24559 0.24805 Eigenvalues --- 0.24979 0.25272 0.25478 0.25903 0.27024 Eigenvalues --- 0.27938 0.28816 0.29124 0.29242 0.30763 Eigenvalues --- 0.32312 0.32990 0.33663 0.34306 0.34446 Eigenvalues --- 0.34533 0.34721 0.34887 0.34941 0.35187 Eigenvalues --- 0.35298 0.35517 0.35567 0.35572 0.35627 Eigenvalues --- 0.35710 0.35923 0.35994 0.36395 0.37349 Eigenvalues --- 0.38158 0.38767 0.40199 0.41128 0.41815 Eigenvalues --- 0.42416 0.43329 0.44555 0.44937 0.45834 Eigenvalues --- 0.46045 0.46583 0.46863 0.47187 0.48038 Eigenvalues --- 0.48084 0.48655 0.49335 0.50120 0.51694 Eigenvalues --- 0.51983 0.53427 0.53536 0.55350 0.59758 Eigenvalues --- 0.62684 0.66873 1.26482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 77 76 75 74 73 RFO step: Lambda=-2.42565592D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02881 0.14507 0.36175 0.24383 0.22054 Iteration 1 RMS(Cart)= 0.00003525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27537 0.00000 0.00001 0.00000 0.00001 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84110 0.00000 0.00001 0.00000 0.00001 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73570 0.00000 -0.00001 0.00000 -0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60717 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 -0.00001 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00001 0.00000 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 -0.00001 0.00000 -0.00001 1.56333 A2 1.86062 0.00000 -0.00001 0.00000 -0.00001 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90062 0.00000 0.00001 0.00000 0.00001 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 -0.00001 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 -0.00001 0.00000 -0.00001 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00001 0.00000 0.00000 1.94413 A28 1.92662 0.00000 0.00001 0.00000 0.00001 1.92663 A29 1.88490 0.00000 -0.00001 0.00000 0.00000 1.88490 A30 1.91484 0.00000 -0.00001 0.00000 -0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 -0.00001 0.00000 -0.00001 1.92286 A34 1.92530 0.00000 0.00001 0.00000 0.00001 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24730 0.00000 -0.00001 0.00000 -0.00001 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00001 0.00000 0.00001 2.11828 A80 2.08328 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12763 0.00000 -0.00001 0.00000 -0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 -0.00001 0.00000 -0.00001 -0.84896 D7 -2.94999 0.00000 -0.00001 0.00000 -0.00001 -2.94999 D8 0.00507 0.00000 0.00001 0.00000 0.00001 0.00508 D9 3.08665 0.00000 0.00001 0.00000 0.00001 3.08667 D10 -0.00606 0.00000 -0.00002 0.00000 -0.00002 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08129 0.00000 -0.00003 0.00000 -0.00003 -3.08132 D13 0.06782 0.00000 -0.00001 0.00000 -0.00001 0.06781 D14 -1.58261 0.00000 0.00002 0.00000 0.00002 -1.58258 D15 2.55896 0.00000 0.00002 0.00000 0.00002 2.55898 D16 0.51525 0.00000 0.00002 0.00000 0.00003 0.51528 D17 1.48598 0.00000 0.00003 0.00000 0.00003 1.48601 D18 -0.65564 0.00000 0.00003 0.00000 0.00003 -0.65561 D19 -2.69934 0.00000 0.00003 0.00000 0.00003 -2.69931 D20 -0.00262 0.00000 0.00000 0.00000 0.00001 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00084 0.00000 -0.00002 0.00000 -0.00002 -0.00086 D23 -3.13533 0.00000 -0.00001 0.00000 -0.00001 -3.13534 D24 0.00410 0.00000 0.00002 0.00000 0.00002 0.00412 D25 3.13782 0.00000 0.00001 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13585 0.00000 0.00001 0.00000 0.00001 -3.13584 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00001 0.00000 0.00001 -3.13629 D30 0.95277 0.00000 -0.00005 0.00000 -0.00004 0.95273 D31 3.07490 0.00000 -0.00004 0.00001 -0.00004 3.07486 D32 -1.09198 0.00000 -0.00004 0.00001 -0.00004 -1.09202 D33 3.07685 0.00000 -0.00004 0.00001 -0.00004 3.07682 D34 -1.08421 0.00000 -0.00004 0.00001 -0.00003 -1.08424 D35 1.03210 0.00000 -0.00003 0.00001 -0.00003 1.03207 D36 -1.11117 0.00000 -0.00005 0.00000 -0.00004 -1.11122 D37 1.01095 0.00000 -0.00004 0.00000 -0.00004 1.01091 D38 3.12726 0.00000 -0.00004 0.00000 -0.00004 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13059 0.00000 -0.00001 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02309 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04004 0.00000 -0.00001 0.00000 -0.00001 1.04003 D45 1.02373 0.00000 -0.00001 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 -0.00001 0.00000 0.00000 -3.12767 D47 -1.06453 0.00000 -0.00001 0.00000 -0.00001 -1.06454 D48 -0.02878 0.00000 0.00000 0.00000 -0.00001 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04346 0.00000 -0.00001 0.00000 -0.00001 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13103 0.00000 -0.00001 0.00000 -0.00001 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00708 0.00000 -0.00002 0.00000 -0.00002 1.00705 D55 3.10354 0.00000 -0.00002 0.00000 -0.00002 3.10352 D56 -1.08915 0.00000 -0.00002 0.00000 -0.00002 -1.08916 D57 -1.13151 0.00000 -0.00003 0.00000 -0.00003 -1.13153 D58 0.96496 0.00000 -0.00003 0.00000 -0.00003 0.96493 D59 3.05546 0.00000 -0.00002 0.00000 -0.00002 3.05544 D60 3.08504 0.00000 -0.00002 0.00000 -0.00002 3.08502 D61 -1.10168 0.00000 -0.00002 0.00000 -0.00002 -1.10170 D62 0.98882 0.00000 -0.00002 0.00000 -0.00002 0.98880 D63 2.36967 0.00000 0.00002 -0.00001 0.00001 2.36968 D64 -0.78750 0.00000 0.00000 -0.00001 -0.00001 -0.78750 D65 -1.76458 0.00000 0.00002 -0.00001 0.00002 -1.76456 D66 1.36144 0.00000 0.00001 -0.00001 0.00000 1.36144 D67 0.30964 0.00000 0.00002 -0.00001 0.00002 0.30965 D68 -2.84753 0.00000 0.00001 -0.00001 0.00000 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 -0.00001 0.00000 -0.00001 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02643 0.00000 -0.00001 0.00000 -0.00001 -0.02644 D73 2.83196 0.00000 -0.00001 0.00001 0.00000 2.83196 D74 -0.30742 0.00000 0.00000 0.00001 0.00000 -0.30741 D75 -0.32083 0.00000 0.00001 0.00001 0.00001 -0.32082 D76 2.82298 0.00000 0.00001 0.00001 0.00002 2.82299 D77 3.13259 0.00000 0.00001 0.00000 0.00001 3.13260 D78 -0.02754 0.00000 0.00001 0.00000 0.00001 -0.02753 D79 -0.01121 0.00000 0.00001 0.00000 0.00001 -0.01120 D80 3.11185 0.00000 0.00001 0.00000 0.00001 3.11186 D81 -3.13622 0.00000 -0.00002 0.00000 -0.00002 -3.13624 D82 -0.00115 0.00000 -0.00001 0.00000 -0.00001 -0.00116 D83 0.00754 0.00000 -0.00001 0.00000 -0.00001 0.00753 D84 -3.14057 0.00000 -0.00001 0.00000 -0.00001 -3.14058 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00001 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13799 0.00000 -0.00002 0.00000 -0.00002 3.13797 D90 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D91 0.00604 0.00000 -0.00002 0.00000 -0.00001 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 3.14159 0.00000 0.00002 0.00000 0.00001 -3.14158 D94 0.00317 0.00000 0.00002 0.00000 0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13839 0.00000 0.00001 0.00000 0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00177 0.00000 -0.00001 0.00000 -0.00001 0.00176 D104 3.13863 0.00000 -0.00001 0.00000 -0.00001 3.13862 D105 -0.02213 0.00000 -0.00001 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00000 -0.00194 D109 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00001 0.00000 0.00001 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 -0.00001 0.00000 -0.00001 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.722656D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927705 6.677276 2 9 0 -2.006956 10.812361 2.835649 3 9 0 2.412114 9.469360 -0.000042 4 8 0 1.072980 8.393419 4.471289 5 7 0 1.117235 11.169748 5.084404 6 7 0 2.151840 10.906598 5.914596 7 7 0 2.699524 12.551002 4.462266 8 7 0 -0.511402 7.358178 6.486235 9 7 0 3.789825 4.281870 11.978548 10 6 0 3.071515 11.759434 5.502995 11 6 0 1.463925 12.145425 4.227280 12 6 0 -0.104882 10.396150 5.145340 13 6 0 -0.064479 9.169024 4.193469 14 6 0 -1.365208 8.319469 4.372187 15 6 0 -1.373799 7.104273 3.433551 16 6 0 -1.499405 7.859322 5.800382 17 6 0 -2.209273 7.235652 8.040555 18 6 0 -0.890960 7.007084 7.765336 19 6 0 2.997864 4.744217 11.268401 20 6 0 0.109672 6.428944 8.681392 21 6 0 -0.108397 6.398423 10.064221 22 6 0 0.832830 5.843577 10.916353 23 6 0 2.017512 5.316138 10.389599 24 6 0 2.251272 5.348881 9.010509 25 6 0 1.300582 5.902555 8.167323 26 6 0 0.062496 9.652371 2.751390 27 6 0 1.188023 9.325416 1.997185 28 6 0 1.313324 9.799624 0.701615 29 6 0 0.353030 10.600221 0.105829 30 6 0 -0.775514 10.932558 0.846868 31 6 0 -0.899206 10.457743 2.141305 32 1 0 4.042635 11.816774 5.974004 33 1 0 0.794363 12.524847 3.468890 34 1 0 0.904583 7.946437 5.320441 35 1 0 -2.219795 8.957077 4.135874 36 1 0 -2.757791 7.022036 8.945772 37 1 0 -1.011568 6.825543 10.485845 38 1 0 0.658247 5.825423 11.985907 39 1 0 3.169981 4.940380 8.605397 40 1 0 1.475390 5.924215 7.098168 41 1 0 1.961314 8.705374 2.430202 42 1 0 0.485546 10.953745 -0.909404 43 1 0 -1.558823 11.555842 0.432538 44 1 0 -0.946231 11.045158 4.900758 45 1 0 -0.210242 10.061454 6.177649 46 1 0 -0.494645 6.482326 3.614675 47 1 0 -2.270424 6.502944 3.599953 48 1 0 -1.365071 7.426690 2.389980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904228 0.000000 3 F 8.727976 5.419683 0.000000 4 O 4.649165 4.244126 4.789961 0.000000 5 N 5.471872 3.865902 5.515399 2.843566 0.000000 6 N 5.993659 5.175363 6.092317 3.092433 1.352358 7 N 7.660611 5.274439 5.430591 4.464440 2.190561 8 N 2.553183 5.243553 7.421309 2.764416 4.375575 9 N 9.348855 12.642887 13.126109 8.980257 10.105188 10 C 7.268999 5.813997 5.996888 4.048285 2.083785 11 C 6.607195 3.969976 5.092213 3.780201 1.344173 12 C 4.096432 3.020893 5.802513 2.419222 1.447666 13 C 4.035577 2.883999 4.879471 1.404479 2.488596 14 C 2.848917 2.997883 5.891247 2.441322 3.846280 15 C 3.717702 3.808975 5.631725 2.953900 5.045656 16 C 1.733257 4.215174 7.178935 2.944302 4.279994 17 C 1.718009 6.318610 9.539280 4.985305 5.939831 18 C 2.539609 6.326721 8.790574 4.077957 5.343034 19 C 8.191606 11.531778 12.233065 7.951263 9.114057 20 C 3.986074 7.607048 9.482229 4.744691 6.035622 21 C 4.704308 8.679841 10.820028 6.054465 7.004733 22 C 6.078622 9.902069 11.610689 6.935287 7.903202 23 C 6.760619 10.171872 11.195964 6.737076 7.951122 24 C 6.292516 9.279602 9.909301 5.591252 7.112161 25 C 4.975495 7.966979 8.981284 4.462833 6.105844 26 C 5.265222 2.373880 3.622785 2.358833 2.976216 27 C 6.429390 3.622419 2.346920 2.646327 3.596873 28 C 7.599754 4.074800 1.344893 4.030586 4.596143 29 C 7.843569 3.614754 2.351570 4.944244 5.068982 30 C 6.923846 2.342252 3.608209 4.795893 4.647092 31 C 5.599975 1.354613 4.065354 3.685075 3.637969 32 H 8.069594 6.888808 6.622551 4.774553 3.125379 33 H 6.765419 3.343799 4.897612 4.260414 2.133173 34 H 4.126961 4.781712 5.735807 0.974274 3.238930 35 H 2.848867 2.275514 6.230795 3.357466 4.114777 36 H 2.453893 7.229380 10.618140 6.047851 6.865093 37 H 4.432344 8.683952 11.343068 6.555796 7.251171 38 H 6.777323 10.756398 12.649794 7.952112 8.740894 39 H 7.114984 9.724754 9.753953 5.780289 7.444205 40 H 4.914960 7.361370 7.989373 3.627588 5.630198 41 H 6.571662 4.511202 2.587079 2.247775 3.718924 42 H 8.877741 4.500886 2.596537 5.987671 6.030873 43 H 7.363202 2.555098 4.506536 5.765311 5.380540 44 H 4.130790 2.333240 6.146499 3.360562 2.075365 45 H 3.541999 3.867947 6.737299 2.709366 2.045897 46 H 4.208323 4.652222 5.517045 2.616011 5.170125 47 H 3.467253 4.384593 6.609520 3.938461 5.954737 48 H 4.613218 3.474680 4.914451 3.348209 5.237580 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473357 6.432101 0.000000 9 N 9.129159 11.227724 7.624285 0.000000 10 C 1.320055 1.359439 5.759784 9.917797 0.000000 11 C 2.203395 1.321520 5.650003 11.283947 2.088249 12 C 2.438259 3.602037 3.345524 9.962223 3.475048 13 C 3.300532 4.376041 2.955619 9.967316 4.273118 14 C 4.630539 5.868222 2.474321 10.036598 5.726831 15 C 5.748338 6.878740 3.182306 10.375256 6.761208 16 C 4.757156 6.436880 1.302955 8.885035 6.016030 17 C 6.083983 8.071764 2.305144 7.760270 7.402062 18 C 5.281106 7.384908 1.379649 6.862047 6.588188 19 C 8.206944 10.361389 6.482040 1.159860 9.080671 20 C 5.645795 7.873243 2.463315 5.387456 6.876688 21 C 6.530828 8.781831 3.726328 4.831209 7.723798 22 C 7.238200 9.493647 4.871028 3.508705 8.325473 23 C 7.162189 9.377722 5.079526 2.595296 8.155113 24 C 6.362609 8.529829 4.247540 3.509261 7.353274 25 C 5.553366 7.738627 2.868480 4.832017 6.673671 26 C 3.993033 4.275871 4.420605 11.308214 4.589689 27 C 4.333034 4.331935 5.187450 11.481913 4.665050 28 C 5.394782 4.861494 6.538510 12.796401 5.475888 29 C 6.088625 5.318846 7.208860 13.881447 6.153319 30 C 5.852515 5.269378 6.681947 13.747300 6.096136 31 C 4.873200 4.766492 5.351272 12.525963 5.363020 32 H 2.099299 2.151369 6.393803 9.638114 1.080838 33 H 3.231555 2.148748 6.124040 12.220218 3.147835 34 H 3.266684 5.016004 1.926172 8.129210 4.389517 35 H 5.106435 6.101026 3.316517 10.930720 6.141676 36 H 6.955741 8.969592 3.347922 7.718647 8.262957 37 H 6.896267 9.101461 4.065802 5.634874 8.114410 38 H 8.056674 10.295893 5.827848 3.491330 9.113973 39 H 6.623654 8.678043 4.887655 3.492275 7.492268 40 H 5.165517 7.236075 2.525481 5.645530 6.256354 41 H 4.125856 4.411699 4.937678 10.680906 4.472347 42 H 7.024651 6.025593 8.283567 14.883934 6.960980 43 H 6.651578 5.946643 7.440747 14.657047 6.869572 44 H 3.262685 3.968800 4.036909 10.875082 4.124944 45 H 2.522479 4.196085 2.737449 9.113427 3.756092 46 H 5.645149 6.910134 3.002209 9.651584 6.643126 47 H 6.656288 7.875467 3.486575 10.576419 7.732307 48 H 6.074647 6.861040 4.184823 11.331526 6.938791 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346061 1.553553 0.000000 14 C 4.760560 2.549272 1.563835 0.000000 15 C 5.839169 3.921329 2.560271 1.535517 0.000000 16 C 5.443037 2.968041 2.521211 1.506481 2.487521 17 C 7.220756 4.774879 4.810212 3.917145 4.683989 18 C 6.668273 4.355234 4.256206 3.668886 4.359695 19 C 10.329968 8.891752 8.888843 8.909354 9.277186 20 C 7.372331 5.318686 5.261162 4.931390 5.495142 21 C 8.340870 6.338550 6.491832 6.137527 6.787138 22 C 9.211691 7.410115 7.553868 7.333997 7.902587 23 C 9.215194 7.603508 7.587585 7.528084 7.942608 24 C 8.348185 6.779817 6.569632 6.589185 6.879317 25 C 7.384040 5.594650 5.322098 5.229816 5.568217 26 C 3.218318 2.512413 1.526217 2.538100 3.003513 27 C 3.605814 3.567766 2.533157 3.629264 3.682330 28 C 4.237425 4.702536 3.806447 4.778964 4.684978 29 C 4.539614 5.064385 4.351027 5.133808 5.126141 30 C 4.232412 4.383416 3.849072 4.427623 4.658824 31 C 3.575465 3.107888 2.562995 3.125093 3.625037 32 H 3.131900 4.461699 5.200891 6.636394 7.615729 33 H 1.080477 2.854904 3.538951 4.812993 5.838219 34 H 4.374855 2.655329 1.924543 2.488029 3.075812 35 H 4.872751 2.750056 2.166478 1.092111 2.154495 36 H 8.144702 5.732875 5.869232 4.953817 5.683905 37 H 8.578977 6.487859 6.781068 6.303467 7.067089 38 H 10.039315 8.262401 8.510235 8.263376 8.882987 39 H 8.601814 7.243076 6.914353 7.064436 7.216395 40 H 6.851684 5.129229 4.619227 4.608385 4.789555 41 H 3.912906 3.807868 2.725420 3.871173 3.833173 42 H 5.363100 6.108964 5.433881 6.185459 6.094002 43 H 4.887195 5.066491 4.698357 5.102198 5.371850 44 H 2.733681 1.090367 2.190347 2.807901 4.226828 45 H 3.309035 1.090314 2.180516 2.761911 4.198673 46 H 6.023452 4.220529 2.781797 2.169516 1.092033 47 H 6.795329 4.715384 3.510903 2.171526 1.092348 48 H 5.800461 4.242378 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734891 6.613661 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716932 3.034774 2.503546 3.719584 1.400250 22 C 5.972914 4.411630 3.775461 2.453549 2.420880 23 C 6.316440 5.202717 4.266763 1.435436 2.792161 24 C 5.538484 4.939350 3.764799 2.453792 2.421013 25 C 4.155872 3.756634 2.486852 3.720107 1.399863 26 C 3.866641 6.243135 5.748589 10.258940 6.749640 27 C 4.882214 7.240929 6.555029 10.498493 7.364171 28 C 6.137886 8.534792 7.909065 11.834348 8.745691 29 C 6.585740 8.991418 8.551385 12.879866 9.539343 30 C 5.874189 8.214129 7.955368 12.694184 9.079970 31 C 4.527789 6.848306 6.598245 11.451437 7.747373 32 H 6.812179 8.021450 7.119154 8.896250 7.199088 33 H 5.697750 7.609043 7.193432 11.235034 8.049784 34 H 2.452976 4.195275 3.175511 7.072077 3.772355 35 H 2.120051 4.267312 4.329119 9.790051 5.699089 36 H 3.489708 1.079779 2.208781 6.611401 2.940068 37 H 4.822888 2.753567 2.729226 4.584742 2.161139 38 H 6.859514 5.077128 4.648611 2.675374 3.403673 39 H 6.179927 5.875687 4.633380 2.675761 3.403981 40 H 3.778663 4.023022 2.686510 4.593601 2.150938 41 H 4.904130 7.143524 6.283575 9.740584 6.905656 42 H 7.650929 10.059226 9.629227 13.898522 10.611243 43 H 6.517786 8.773200 8.654892 13.585932 9.854570 44 H 3.356319 5.095678 4.951253 9.787984 6.059502 45 H 2.579469 3.930865 3.509032 8.029988 4.423370 46 H 2.771818 4.805816 4.202431 8.590586 5.102909 47 H 2.697428 4.501060 4.416729 9.468530 5.611716 48 H 3.440357 5.716482 5.412513 10.249742 6.538519 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005928 9.042507 8.998180 7.904893 6.702710 27 C 8.679001 9.581279 9.337825 8.132038 7.056859 28 C 10.062199 10.964582 10.698344 9.472412 8.421646 29 C 10.818391 11.820460 11.681094 10.510624 9.378359 30 C 10.293834 11.396447 11.419671 10.343303 9.121413 31 C 8.937340 10.064389 10.147793 9.122058 7.867763 32 H 7.957354 8.390992 8.115225 7.366342 6.878045 33 H 9.046902 10.005276 10.067661 9.182952 8.135496 34 H 5.091750 5.978411 5.818372 4.709296 3.526898 35 H 6.793380 8.061470 8.385720 7.534692 6.162446 36 H 2.942637 4.261984 5.272404 5.281510 4.281310 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239173 9.026523 8.651132 7.392602 6.419262 42 H 11.896393 12.887317 12.719945 11.529829 10.419491 43 H 11.021434 12.176220 12.282799 11.252767 9.998137 44 H 6.996818 8.149164 8.469523 7.717619 6.493457 45 H 5.341686 6.429136 6.724689 6.024325 4.851581 46 H 6.461646 7.448805 7.319190 6.159528 4.928041 47 H 6.817040 7.974625 8.117524 7.145048 5.828672 48 H 7.844140 8.946286 8.938132 7.824745 6.542659 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559801 5.492792 6.270257 7.037660 7.091115 33 H 3.049845 3.543620 3.918414 3.899890 3.445997 34 H 3.196771 3.609148 4.993488 5.876985 5.634935 35 H 2.758456 4.040159 4.998694 5.055750 4.099516 36 H 7.296784 8.316122 9.604952 10.031212 9.209444 37 H 8.304599 9.118384 10.487204 11.129019 10.480132 38 H 10.013829 10.597414 11.981597 12.807346 12.337613 39 H 8.131957 8.174666 9.461987 10.593001 10.567303 40 H 5.898296 6.137652 7.480705 8.486314 8.320386 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752665 3.992905 4.928462 4.987724 4.059044 45 H 3.461356 4.469136 5.690058 6.121646 5.430983 46 H 3.332395 3.678424 4.770654 5.476094 5.248258 47 H 4.010171 4.743003 5.666720 5.989916 5.425470 48 H 2.668749 3.205891 3.956664 4.270892 3.875550 31 32 33 34 35 31 C 0.000000 32 H 6.399870 0.000000 33 H 2.983886 4.162719 0.000000 34 H 4.434773 5.025338 4.939861 0.000000 35 H 2.823872 7.125631 4.717944 3.490892 0.000000 36 H 7.845967 8.835537 8.537855 5.235506 5.212384 37 H 9.101475 8.415110 9.218520 5.622227 6.806276 38 H 10.990916 9.137470 10.836992 6.999130 8.928237 39 H 9.422529 7.414213 9.463161 4.995933 8.072186 40 H 7.124750 6.525085 7.563319 2.752365 5.623863 41 H 3.367021 5.154730 4.126623 3.169566 4.522647 42 H 3.386795 7.796089 4.661887 6.930401 6.063034 43 H 2.135603 7.883670 3.961804 6.556505 4.572215 44 H 2.821674 5.161011 2.696181 3.633691 2.562634 45 H 4.113854 4.605386 3.796698 2.539869 3.070309 46 H 4.258923 7.389837 6.180199 2.647848 3.061403 47 H 4.432644 8.586479 6.758211 3.889013 2.512478 48 H 3.076711 7.833348 5.640781 3.742869 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726904 2.457379 0.000000 39 H 6.291870 4.957346 4.303482 0.000000 40 H 4.747492 4.298106 4.956559 2.472106 0.000000 41 H 8.219260 8.790062 10.064969 7.332741 5.455353 42 H 11.095137 12.212089 13.878709 11.571439 9.507742 43 H 9.719469 11.124037 13.085620 11.529161 9.238630 44 H 5.985767 7.000187 8.945352 8.242322 6.075929 45 H 4.836380 5.447366 7.241139 6.598884 4.561300 46 H 5.816676 6.899130 8.475743 6.380783 4.040700 47 H 5.393029 7.007445 8.908444 7.556063 5.157864 48 H 6.714300 8.125846 9.936785 8.085780 5.700235 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475718 5.984674 4.538838 0.000000 45 H 4.538499 7.176812 6.087542 1.771949 0.000000 46 H 3.518047 6.435965 6.082683 4.762077 4.411336 47 H 4.911886 6.909364 6.005887 4.906861 4.853026 48 H 3.563915 5.172121 4.573731 4.424109 4.756264 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729732 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768840469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344277738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000007 -0.000008 0.000012 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3665 3575. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1331 711. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000279 0.000001884 0.000001199 2 9 0.000000425 0.000001857 0.000001233 3 9 -0.000001552 -0.000000557 -0.000000721 4 8 -0.000000503 -0.000000274 -0.000000337 5 7 0.000001684 -0.000000452 0.000000104 6 7 0.000001709 -0.000001172 -0.000000322 7 7 0.000002185 -0.000001431 -0.000000483 8 7 -0.000000403 0.000000463 0.000000148 9 7 -0.000000214 -0.000003121 -0.000002067 10 6 0.000001933 -0.000001750 -0.000000595 11 6 0.000001850 -0.000000382 0.000000120 12 6 0.000000966 0.000000231 0.000000408 13 6 -0.000000027 0.000000349 0.000000192 14 6 -0.000000547 0.000001176 0.000000807 15 6 -0.000001612 0.000001341 0.000000486 16 6 -0.000000416 0.000001143 0.000000512 17 6 0.000000217 0.000001262 0.000000847 18 6 -0.000000119 0.000000408 0.000000346 19 6 0.000000149 -0.000002563 -0.000001444 20 6 0.000000064 -0.000000320 -0.000000179 21 6 0.000000559 -0.000000403 -0.000000087 22 6 0.000000446 -0.000001044 -0.000000633 23 6 -0.000000203 -0.000001706 -0.000001139 24 6 -0.000000559 -0.000001749 -0.000001219 25 6 -0.000000645 -0.000000958 -0.000000723 26 6 -0.000000417 0.000000557 0.000000275 27 6 -0.000000889 -0.000000051 -0.000000147 28 6 -0.000001078 0.000000054 -0.000000196 29 6 -0.000000792 0.000000745 0.000000263 30 6 -0.000000351 0.000001373 0.000000804 31 6 -0.000000084 0.000001221 0.000000854 32 1 0.000002268 -0.000002395 -0.000001010 33 1 0.000001725 -0.000000052 0.000000344 34 1 -0.000000438 -0.000000333 -0.000000360 35 1 -0.000000238 0.000001828 0.000001075 36 1 0.000000440 0.000001504 0.000000990 37 1 0.000000911 0.000000185 0.000000306 38 1 0.000000890 -0.000001128 -0.000000514 39 1 -0.000001031 -0.000002278 -0.000001628 40 1 -0.000000985 -0.000000970 -0.000000822 41 1 -0.000001077 -0.000000598 -0.000000643 42 1 -0.000001010 0.000000798 0.000000258 43 1 -0.000000080 0.000001900 0.000001148 44 1 0.000001344 0.000000957 0.000000812 45 1 0.000001296 0.000000246 0.000000454 46 1 -0.000002096 0.000000811 0.000000034 47 1 -0.000002051 0.000001884 0.000000751 48 1 -0.000001924 0.000001509 0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003121 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000262 RMS 0.000000056 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 DE= -3.82D-10 DEPred=-3.72D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00013 0.00175 0.00292 0.00481 0.00613 Eigenvalues --- 0.00874 0.00958 0.01076 0.01319 0.01626 Eigenvalues --- 0.01705 0.01804 0.01866 0.01963 0.02038 Eigenvalues --- 0.02069 0.02122 0.02154 0.02164 0.02188 Eigenvalues --- 0.02222 0.02236 0.02243 0.02249 0.02281 Eigenvalues --- 0.02284 0.02357 0.02405 0.02501 0.02509 Eigenvalues --- 0.02635 0.02956 0.03899 0.04041 0.04369 Eigenvalues --- 0.04797 0.05027 0.05395 0.05498 0.05521 Eigenvalues --- 0.05799 0.05992 0.06804 0.06981 0.07462 Eigenvalues --- 0.07697 0.08019 0.08898 0.09107 0.11874 Eigenvalues --- 0.12439 0.13734 0.14459 0.15115 0.15152 Eigenvalues --- 0.15584 0.15752 0.15873 0.15936 0.15986 Eigenvalues --- 0.16010 0.16019 0.16059 0.16635 0.17244 Eigenvalues --- 0.17804 0.18959 0.19788 0.20186 0.20708 Eigenvalues --- 0.21601 0.22021 0.22447 0.22807 0.22944 Eigenvalues --- 0.23507 0.24226 0.24466 0.24836 0.24906 Eigenvalues --- 0.25321 0.25608 0.26001 0.26578 0.27596 Eigenvalues --- 0.28121 0.29066 0.29480 0.31054 0.31385 Eigenvalues --- 0.32394 0.32982 0.33770 0.33984 0.34479 Eigenvalues --- 0.34550 0.34771 0.34995 0.35249 0.35458 Eigenvalues --- 0.35512 0.35525 0.35566 0.35585 0.35728 Eigenvalues --- 0.35768 0.35958 0.36436 0.37132 0.37545 Eigenvalues --- 0.38414 0.39564 0.40497 0.41268 0.41628 Eigenvalues --- 0.43246 0.43634 0.44382 0.44991 0.45980 Eigenvalues --- 0.46136 0.46563 0.47071 0.47323 0.47651 Eigenvalues --- 0.48413 0.48771 0.49865 0.50184 0.51704 Eigenvalues --- 0.53332 0.53879 0.54205 0.56347 0.60960 Eigenvalues --- 0.62754 0.68253 1.28435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 78 77 76 75 74 RFO step: Lambda=-2.01073086D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.26835 0.04693 0.03187 0.00886 -0.35600 Iteration 1 RMS(Cart)= 0.00003679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00001 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00002 0.00002 1.26450 D6 -0.84896 0.00000 0.00000 0.00002 0.00002 -0.84894 D7 -2.94999 0.00000 0.00000 0.00002 0.00003 -2.94997 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58258 0.00000 0.00000 0.00000 -0.00001 -1.58259 D15 2.55898 0.00000 0.00000 0.00000 -0.00001 2.55897 D16 0.51528 0.00000 0.00000 0.00000 -0.00001 0.51527 D17 1.48601 0.00000 0.00000 0.00000 -0.00001 1.48601 D18 -0.65561 0.00000 0.00000 0.00000 -0.00001 -0.65562 D19 -2.69931 0.00000 0.00000 0.00000 -0.00001 -2.69932 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 -0.00086 0.00000 0.00000 -0.00001 -0.00001 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00001 0.00001 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95273 0.00000 0.00000 0.00001 0.00001 0.95274 D31 3.07486 0.00000 0.00000 0.00001 0.00001 3.07487 D32 -1.09202 0.00000 0.00000 0.00001 0.00001 -1.09200 D33 3.07682 0.00000 0.00000 0.00001 0.00001 3.07683 D34 -1.08424 0.00000 0.00000 0.00001 0.00001 -1.08422 D35 1.03207 0.00000 0.00000 0.00001 0.00001 1.03209 D36 -1.11122 0.00000 0.00000 0.00001 0.00001 -1.11121 D37 1.01091 0.00000 0.00000 0.00001 0.00001 1.01093 D38 3.12722 0.00000 0.00000 0.00001 0.00001 3.12724 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08947 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13059 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02309 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 -0.00001 -0.00001 -0.02880 D49 -3.13849 0.00000 0.00000 -0.00001 -0.00001 -3.13851 D50 2.04345 0.00000 0.00000 -0.00001 -0.00001 2.04344 D51 -1.06625 0.00000 0.00000 -0.00001 -0.00001 -1.06627 D52 -2.13104 0.00000 0.00000 -0.00001 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04243 D54 1.00705 0.00000 0.00000 0.00000 0.00001 1.00706 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00001 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00001 0.96494 D59 3.05544 0.00000 0.00000 0.00000 0.00001 3.05544 D60 3.08502 0.00000 0.00000 0.00001 0.00001 3.08503 D61 -1.10170 0.00000 0.00000 0.00000 0.00001 -1.10169 D62 0.98880 0.00000 0.00000 0.00000 0.00001 0.98881 D63 2.36968 0.00000 0.00000 -0.00003 -0.00003 2.36965 D64 -0.78750 0.00000 0.00000 -0.00003 -0.00003 -0.78753 D65 -1.76456 0.00000 0.00000 -0.00003 -0.00003 -1.76460 D66 1.36144 0.00000 0.00000 -0.00003 -0.00003 1.36141 D67 0.30965 0.00000 0.00000 -0.00003 -0.00003 0.30962 D68 -2.84753 0.00000 0.00000 -0.00003 -0.00003 -2.84756 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01465 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 0.00001 0.00002 2.83198 D74 -0.30741 0.00000 0.00000 0.00001 0.00001 -0.30740 D75 -0.32082 0.00000 0.00000 0.00001 0.00002 -0.32080 D76 2.82299 0.00000 0.00000 0.00001 0.00001 2.82301 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D94 0.00318 0.00000 0.00000 0.00000 -0.00001 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13916 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.085260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992890 7.927758 6.677298 2 9 0 -2.006969 10.812326 2.835635 3 9 0 2.412130 9.469370 -0.000030 4 8 0 1.072993 8.393439 4.471303 5 7 0 1.117224 11.169782 5.084387 6 7 0 2.151838 10.906657 5.914575 7 7 0 2.699488 12.551054 4.462223 8 7 0 -0.511393 7.358175 6.486240 9 7 0 3.789777 4.281762 11.978544 10 6 0 3.071499 11.759501 5.502958 11 6 0 1.463895 12.145452 4.227248 12 6 0 -0.104883 10.396167 5.145340 13 6 0 -0.064471 9.169035 4.193476 14 6 0 -1.365196 8.319472 4.372195 15 6 0 -1.373772 7.104270 3.433568 16 6 0 -1.499392 7.859337 5.800394 17 6 0 -2.209253 7.235701 8.040576 18 6 0 -0.890948 7.007099 7.765345 19 6 0 2.997832 4.744137 11.268397 20 6 0 0.109677 6.428939 8.681399 21 6 0 -0.108393 6.398416 10.064228 22 6 0 0.832823 5.843548 10.916357 23 6 0 2.017495 5.316089 10.389599 24 6 0 2.251258 5.348835 9.010509 25 6 0 1.300578 5.902531 8.167327 26 6 0 0.062503 9.652372 2.751395 27 6 0 1.188037 9.325425 1.997195 28 6 0 1.313333 9.799624 0.701621 29 6 0 0.353029 10.600202 0.105825 30 6 0 -0.775522 10.932528 0.846858 31 6 0 -0.899210 10.457722 2.141299 32 1 0 4.042620 11.816863 5.973960 33 1 0 0.794322 12.524857 3.468860 34 1 0 0.904590 7.946443 5.320446 35 1 0 -2.219788 8.957070 4.135874 36 1 0 -2.757768 7.022106 8.945801 37 1 0 -1.011557 6.825549 10.485855 38 1 0 0.658238 5.825390 11.985911 39 1 0 3.169959 4.940319 8.605394 40 1 0 1.475388 5.924196 7.098172 41 1 0 1.961335 8.705397 2.430218 42 1 0 0.485541 10.953719 -0.909410 43 1 0 -1.558839 11.555795 0.432519 44 1 0 -0.946243 11.045162 4.900762 45 1 0 -0.210230 10.061476 6.177652 46 1 0 -0.494617 6.482327 3.614703 47 1 0 -2.270395 6.502936 3.599967 48 1 0 -1.365037 7.426677 2.389994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904198 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649159 4.244125 4.789962 0.000000 5 N 5.471848 3.865908 5.515386 2.843574 0.000000 6 N 5.993648 5.175369 6.092298 3.092443 1.352358 7 N 7.660587 5.274439 5.430567 4.464452 2.190561 8 N 2.553185 5.243551 7.421309 2.764420 4.375606 9 N 9.348853 12.642916 13.126135 8.980282 10.105284 10 C 7.268985 5.813999 5.996861 4.048297 2.083785 11 C 6.607164 3.969976 5.092195 3.780208 1.344172 12 C 4.096404 3.020904 5.802512 2.419223 1.447667 13 C 4.035564 2.883997 4.879472 1.404479 2.488597 14 C 2.848917 2.997868 5.891249 2.441323 3.846283 15 C 3.717722 3.808956 5.631727 2.953898 5.045658 16 C 1.733257 4.215160 7.178936 2.944302 4.279999 17 C 1.718009 6.318590 9.539277 4.985299 5.939823 18 C 2.539610 6.326714 8.790572 4.077955 5.343054 19 C 8.191604 11.531801 12.233083 7.951283 9.114142 20 C 3.986075 7.607051 9.482231 4.744696 6.035664 21 C 4.704306 8.679848 10.820031 6.054469 7.004776 22 C 6.078620 9.902082 11.610697 6.935297 7.903260 23 C 6.760618 10.171889 11.195976 6.737091 7.951194 24 C 6.292519 9.279617 9.909314 5.591271 7.112235 25 C 4.975499 7.966987 8.981291 4.462847 6.105904 26 C 5.265211 2.373880 3.622785 2.358832 2.976209 27 C 6.429385 3.622419 2.346920 2.646327 3.596863 28 C 7.599747 4.074799 1.344893 4.030586 4.596132 29 C 7.843557 3.614754 2.351571 4.944244 5.068974 30 C 6.923828 2.342252 3.608210 4.795892 4.647088 31 C 5.599956 1.354613 4.065354 3.685074 3.637967 32 H 8.069586 6.888810 6.622520 4.774567 3.125379 33 H 6.765380 3.343795 4.897601 4.260418 2.133171 34 H 4.126954 4.781710 5.735804 0.974273 3.238959 35 H 2.848860 2.275498 6.230796 3.357469 4.114781 36 H 2.453893 7.229357 10.618137 6.047844 6.865078 37 H 4.432341 8.683957 11.343069 6.555796 7.251202 38 H 6.777319 10.756413 12.649803 7.952121 8.740952 39 H 7.114988 9.724771 9.753970 5.780313 7.444288 40 H 4.914967 7.361376 7.989381 3.627606 5.630257 41 H 6.571663 4.511202 2.587079 2.247776 3.718915 42 H 8.877729 4.500884 2.596538 5.987672 6.030864 43 H 7.363180 2.555099 4.506536 5.765311 5.380538 44 H 4.130745 2.333260 6.146507 3.360563 2.075366 45 H 3.541976 3.867961 6.737293 2.709361 2.045900 46 H 4.208340 4.652209 5.517055 2.616011 5.170130 47 H 3.467287 4.384568 6.609520 3.938461 5.954739 48 H 4.613238 3.474664 4.914449 3.348204 5.237577 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473402 6.432137 0.000000 9 N 9.129283 11.227867 7.624289 0.000000 10 C 1.320055 1.359440 5.759828 9.917949 0.000000 11 C 2.203395 1.321520 5.650029 11.284057 2.088249 12 C 2.438260 3.602039 3.345543 9.962279 3.475049 13 C 3.300536 4.376042 2.955625 9.967344 4.273120 14 C 4.630550 5.868224 2.474319 10.036602 5.726839 15 C 5.748346 6.878739 3.182291 10.375230 6.761212 16 C 4.757172 6.436886 1.302955 8.885038 6.016044 17 C 6.083989 8.071761 2.305144 7.760265 7.402068 18 C 5.281142 7.384937 1.379648 6.862047 6.588225 19 C 8.207057 10.361514 6.482043 1.159860 9.080807 20 C 5.645857 7.873300 2.463317 5.387455 6.876756 21 C 6.530889 8.781891 3.726331 4.831207 7.723868 22 C 7.238280 9.493730 4.871031 3.508703 8.325566 23 C 7.162287 9.377826 5.079528 2.595296 8.155228 24 C 6.362710 8.529934 4.247543 3.509262 7.353390 25 C 5.553450 7.738708 2.868482 4.832017 6.673763 26 C 3.993026 4.275860 4.420607 11.308241 4.589678 27 C 4.333021 4.331920 5.187452 11.481939 4.665032 28 C 5.394766 4.861473 6.538510 12.796428 5.475865 29 C 6.088612 5.318825 7.208859 13.881476 6.153299 30 C 5.852508 5.269363 6.681945 13.747329 6.096123 31 C 4.873197 4.766483 5.351271 12.525992 5.363013 32 H 2.099299 2.151369 6.393853 9.638294 1.080838 33 H 3.231554 2.148747 6.124057 12.220314 3.147834 34 H 3.266724 5.016039 1.926173 8.129235 4.389558 35 H 5.106445 6.101025 3.316519 10.930729 6.141681 36 H 6.955739 8.969581 3.347922 7.718637 8.262955 37 H 6.896312 9.101506 4.065805 5.634872 8.114462 38 H 8.056752 10.295977 5.827851 3.491329 9.114065 39 H 6.623766 8.678162 4.887658 3.492279 7.492399 40 H 5.165599 7.236152 2.525482 5.645531 6.256442 41 H 4.125843 4.411688 4.937682 10.680931 4.472330 42 H 7.024637 6.025570 8.283566 14.883963 6.960957 43 H 6.651574 5.946630 7.440745 14.657078 6.869561 44 H 3.262683 3.968800 4.036918 10.875130 4.124944 45 H 2.522480 4.196088 2.737473 9.113479 3.756094 46 H 5.645160 6.910141 3.002185 9.651546 6.643136 47 H 6.656299 7.875465 3.486559 10.576382 7.732314 48 H 6.074648 6.861031 4.184810 11.331500 6.938786 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346057 1.553554 0.000000 14 C 4.760556 2.549276 1.563836 0.000000 15 C 5.839162 3.921331 2.560271 1.535517 0.000000 16 C 5.443036 2.968040 2.521208 1.506481 2.487523 17 C 7.220744 4.774863 4.810203 3.917143 4.683996 18 C 6.668290 4.355240 4.256205 3.668883 4.359686 19 C 10.330063 8.891800 8.888866 8.909357 9.277160 20 C 7.372373 5.318707 5.261169 4.931389 5.495127 21 C 8.340914 6.338571 6.491840 6.137528 6.787125 22 C 9.211754 7.410146 7.553881 7.333998 7.902570 23 C 9.215272 7.603548 7.587603 7.528085 7.942585 24 C 8.348265 6.779859 6.569652 6.589186 6.879292 25 C 7.384101 5.594684 5.322113 5.229816 5.568195 26 C 3.218306 2.512414 1.526216 2.538098 3.003511 27 C 3.605799 3.567765 2.533157 3.629265 3.682332 28 C 4.237408 4.702536 3.806447 4.778963 4.684977 29 C 4.539598 5.064388 4.351027 5.133803 5.126134 30 C 4.232400 4.383422 3.849072 4.427615 4.658812 31 C 3.575456 3.107895 2.562993 3.125085 3.625026 32 H 3.131900 4.461700 5.200895 6.636405 7.615736 33 H 1.080476 2.854904 3.538945 4.812982 5.838206 34 H 4.374881 2.655344 1.924545 2.488023 3.075793 35 H 4.872746 2.750063 2.166481 1.092111 2.154494 36 H 8.144682 5.732852 5.869220 4.953815 5.683916 37 H 8.579009 6.487871 6.781071 6.303467 7.067081 38 H 10.039379 8.262431 8.510248 8.263377 8.882971 39 H 8.601905 7.243124 6.914376 7.064438 7.216368 40 H 6.851742 5.129263 4.619243 4.608385 4.789531 41 H 3.912894 3.807867 2.725423 3.871178 3.833179 42 H 5.363084 6.108966 5.433881 6.185454 6.093995 43 H 4.887186 5.066498 4.698357 5.102189 5.371836 44 H 2.733683 1.090366 2.190348 2.807898 4.226828 45 H 3.309037 1.090314 2.180516 2.761919 4.198678 46 H 6.023452 4.220532 2.781799 2.169517 1.092033 47 H 6.795321 4.715386 3.510903 2.171525 1.092347 48 H 5.800448 4.242381 2.824860 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431304 0.000000 18 C 2.226556 1.365994 0.000000 19 C 7.734892 6.613657 5.702191 0.000000 20 C 3.596572 2.537509 1.474677 4.227595 0.000000 21 C 4.716932 3.034770 2.503547 3.719583 1.400251 22 C 5.972914 4.411624 3.775461 2.453549 2.420880 23 C 6.316440 5.202713 4.266763 1.435436 2.792160 24 C 5.538486 4.939351 3.764801 2.453792 2.421013 25 C 4.155874 3.756637 2.486854 3.720106 1.399864 26 C 3.866638 6.243126 5.748586 10.258960 6.749644 27 C 4.882213 7.240924 6.555027 10.498512 7.364175 28 C 6.137884 8.534786 7.909062 11.834368 8.745694 29 C 6.585735 8.991408 8.551381 12.879887 9.539345 30 C 5.874181 8.214115 7.955362 12.694206 9.079973 31 C 4.527781 6.848292 6.598240 11.451459 7.747377 32 H 6.812198 8.021463 7.119199 8.896409 7.199166 33 H 5.697741 7.609022 7.193440 11.235116 8.049814 34 H 2.452971 4.195269 3.175509 7.072096 3.772361 35 H 2.120050 4.267308 4.329118 9.790058 5.699091 36 H 3.489706 1.079779 2.208781 6.611393 2.940067 37 H 4.822888 2.753560 2.729227 4.584741 2.161140 38 H 6.859514 5.077120 4.648611 2.675376 3.403674 39 H 6.179930 5.875689 4.633382 2.675762 3.403982 40 H 3.778666 4.023028 2.686512 4.593599 2.150940 41 H 4.904134 7.143523 6.283575 9.740602 6.905661 42 H 7.650924 10.059216 9.629222 13.898544 10.611245 43 H 6.517776 8.773185 8.654886 13.585955 9.854573 44 H 3.356306 5.095648 4.951248 9.788024 6.059513 45 H 2.579472 3.930850 3.509041 8.030034 4.423394 46 H 2.771818 4.805819 4.202415 8.590549 5.102884 47 H 2.697433 4.501076 4.416722 9.468496 5.611699 48 H 3.440359 5.716489 5.412505 10.249717 6.538504 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789246 2.426717 1.399145 0.000000 25 C 2.414401 2.789165 2.407567 1.386120 0.000000 26 C 8.005933 9.042518 8.998195 7.904909 6.702720 27 C 8.679005 9.581288 9.337838 8.132052 7.056868 28 C 10.062203 10.964591 10.698358 9.472426 8.421654 29 C 10.818396 11.820471 11.681109 10.510638 9.378366 30 C 10.293840 11.396459 11.419686 10.343317 9.121420 31 C 8.937347 10.064401 10.147809 9.122073 7.867772 32 H 7.957435 8.391101 8.115360 7.366477 6.878152 33 H 9.046936 10.005327 10.067727 9.183018 8.135544 34 H 5.091757 5.978422 5.818388 4.709314 3.526912 35 H 6.793384 8.061475 8.385725 7.534697 6.162450 36 H 2.942627 4.261974 5.272398 5.281511 4.281312 37 H 1.084397 2.133399 3.385689 3.873408 3.401985 38 H 2.146846 1.083862 2.157587 3.408494 3.873001 39 H 3.873220 3.408604 2.157027 1.083982 2.147637 40 H 3.395694 3.872716 3.390747 2.142439 1.083568 41 H 8.239177 9.026531 8.651145 7.392617 6.419273 42 H 11.896398 12.887328 12.719960 11.529843 10.419498 43 H 11.021441 12.176233 12.282815 11.252781 9.998145 44 H 6.996830 8.149186 8.469555 7.717653 6.493481 45 H 5.341709 6.429168 6.724727 6.024366 4.851615 46 H 6.461623 7.448777 7.319155 6.159493 4.928008 47 H 6.817026 7.974604 8.117494 7.145016 5.828645 48 H 7.844128 8.946270 8.938109 7.824719 6.542637 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428904 1.384948 0.000000 30 C 2.443019 2.785968 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720498 2.394066 1.384311 32 H 5.559791 5.492774 6.270232 7.037638 7.091101 33 H 3.049833 3.543610 3.918402 3.899877 3.445985 34 H 3.196769 3.609145 4.993486 5.876983 5.634933 35 H 2.758457 4.040161 4.998694 5.055745 4.099508 36 H 7.296773 8.316115 9.604945 10.031201 9.209428 37 H 8.304602 9.118385 10.487205 11.129021 10.480136 38 H 10.013840 10.597423 11.981607 12.807358 12.337626 39 H 8.131976 8.174685 9.462005 10.593018 10.567321 40 H 5.898306 6.137662 7.480713 8.486320 8.320391 41 H 2.146037 1.081635 2.145993 3.402901 3.867496 42 H 3.908191 3.404878 2.147695 1.083161 2.162223 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752673 3.992912 4.928472 4.987736 4.059060 45 H 3.461356 4.469132 5.690055 6.121647 5.430990 46 H 3.332397 3.678432 4.770660 5.476095 5.248253 47 H 4.010167 4.743003 5.666716 5.989905 5.425453 48 H 2.668745 3.205889 3.956659 4.270882 3.875537 31 32 33 34 35 31 C 0.000000 32 H 6.399862 0.000000 33 H 2.983876 4.162718 0.000000 34 H 4.434771 5.025382 4.939879 0.000000 35 H 2.823865 7.125639 4.717931 3.490890 0.000000 36 H 7.845951 8.835543 8.537827 5.235500 5.212380 37 H 9.101479 8.415172 9.218543 5.622230 6.806281 38 H 10.990930 9.137579 10.837045 6.999141 8.928243 39 H 9.422547 7.414367 9.463237 4.995954 8.072191 40 H 7.124757 6.525186 7.563365 2.752381 5.623865 41 H 3.367021 5.154713 4.126617 3.169564 4.522653 42 H 3.386794 7.796064 4.661874 6.930399 6.063028 43 H 2.135603 7.883658 3.961794 6.556503 4.572205 44 H 2.821690 5.161010 2.696183 3.633700 2.562635 45 H 4.113861 4.605389 3.796699 2.539880 3.070324 46 H 4.258918 7.389850 6.180194 2.647824 3.061403 47 H 4.432628 8.586490 6.758195 3.888996 2.512475 48 H 3.076699 7.833345 5.640764 3.742849 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336590 0.000000 38 H 4.726890 2.457377 0.000000 39 H 6.291872 4.957348 4.303486 0.000000 40 H 4.747499 4.298108 4.956561 2.472105 0.000000 41 H 8.219259 8.790063 10.064978 7.332761 5.455366 42 H 11.095126 12.212091 13.878721 11.571456 9.507748 43 H 9.719451 11.124041 13.085635 11.529178 9.238635 44 H 5.985729 7.000190 8.945374 8.242362 6.075953 45 H 4.836359 5.447381 7.241170 6.598929 4.561333 46 H 5.816684 6.899113 8.475716 6.380745 4.040666 47 H 5.393052 7.007439 8.908424 7.556026 5.157836 48 H 6.714311 8.125839 9.936770 8.085751 5.700211 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950474 2.518484 0.000000 44 H 4.475722 5.984686 4.538856 0.000000 45 H 4.538491 7.176813 6.087551 1.771948 0.000000 46 H 3.518060 6.435966 6.082675 4.762077 4.411336 47 H 4.911892 6.909351 6.005865 4.906859 4.853034 48 H 3.563916 5.172111 4.573716 4.424113 4.756269 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319107 0.0729726 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 3126.4757377699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4332814719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000044 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3665 3568. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001094 0.000001885 0.000001551 2 9 0.000000459 0.000002279 0.000001403 3 9 -0.000001788 -0.000000517 -0.000000624 4 8 -0.000000951 0.000000043 -0.000000438 5 7 0.000000836 -0.000001628 0.000000634 6 7 0.000002404 -0.000001140 -0.000000535 7 7 0.000002383 -0.000002584 -0.000000427 8 7 -0.000000717 0.000000755 -0.000000085 9 7 -0.000000180 -0.000002842 -0.000002291 10 6 0.000001555 -0.000001123 -0.000000326 11 6 0.000001875 0.000000816 0.000000235 12 6 0.000001823 -0.000000361 -0.000000422 13 6 0.000000102 0.000000045 0.000000116 14 6 -0.000000050 0.000001376 0.000001112 15 6 -0.000001515 0.000001121 0.000000668 16 6 -0.000000613 0.000000741 -0.000000585 17 6 0.000000132 0.000000960 0.000000747 18 6 -0.000000334 0.000000348 0.000001798 19 6 0.000000055 -0.000002748 -0.000001086 20 6 0.000000253 -0.000000312 -0.000000252 21 6 0.000000686 -0.000000433 -0.000001056 22 6 0.000001253 -0.000001556 -0.000001027 23 6 -0.000000147 -0.000001789 -0.000000920 24 6 -0.000000964 -0.000001559 -0.000000647 25 6 -0.000001382 -0.000000555 -0.000000333 26 6 -0.000000731 0.000000525 -0.000000149 27 6 -0.000000699 0.000000136 -0.000000348 28 6 -0.000001035 0.000000098 -0.000000288 29 6 -0.000000550 0.000000614 0.000000338 30 6 -0.000000276 0.000001427 0.000000688 31 6 -0.000000178 0.000001253 0.000000954 32 1 0.000002174 -0.000002500 -0.000001051 33 1 0.000001465 0.000000080 0.000000014 34 1 -0.000000471 -0.000000189 -0.000000034 35 1 -0.000000009 0.000001991 0.000001004 36 1 0.000000488 0.000001362 0.000000845 37 1 0.000000828 0.000000254 0.000000248 38 1 0.000001120 -0.000001181 -0.000000629 39 1 -0.000001176 -0.000002200 -0.000001379 40 1 -0.000001170 -0.000000925 -0.000001057 41 1 -0.000001148 -0.000000502 -0.000000585 42 1 -0.000000881 0.000000730 0.000000233 43 1 -0.000000131 0.000001870 0.000001231 44 1 0.000000906 0.000001291 0.000000528 45 1 0.000001479 0.000000330 0.000000740 46 1 -0.000002124 0.000000910 -0.000000038 47 1 -0.000002247 0.000001784 0.000000843 48 1 -0.000001903 0.000001623 0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002842 RMS 0.000001147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001080 RMS 0.000000267 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 DE= 1.77D-10 DEPred=-1.09D-11 R=-1.63D+01 Trust test=-1.63D+01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00185 0.00327 0.00387 0.00470 0.00548 Eigenvalues --- 0.00897 0.00945 0.01082 0.01494 0.01569 Eigenvalues --- 0.01758 0.01826 0.01938 0.02038 0.02050 Eigenvalues --- 0.02077 0.02116 0.02145 0.02166 0.02183 Eigenvalues --- 0.02223 0.02227 0.02243 0.02247 0.02268 Eigenvalues --- 0.02307 0.02358 0.02373 0.02420 0.02500 Eigenvalues --- 0.02570 0.03007 0.03512 0.04048 0.04424 Eigenvalues --- 0.04908 0.05052 0.05428 0.05492 0.05558 Eigenvalues --- 0.05806 0.05956 0.06501 0.07077 0.07442 Eigenvalues --- 0.07969 0.08047 0.08814 0.09112 0.12236 Eigenvalues --- 0.12673 0.13344 0.14713 0.15007 0.15411 Eigenvalues --- 0.15620 0.15779 0.15839 0.15941 0.15971 Eigenvalues --- 0.16003 0.16023 0.16060 0.16497 0.17255 Eigenvalues --- 0.17736 0.18814 0.19395 0.19987 0.21496 Eigenvalues --- 0.21847 0.22153 0.22281 0.22606 0.22927 Eigenvalues --- 0.23125 0.23840 0.24561 0.24772 0.24886 Eigenvalues --- 0.25294 0.25673 0.25945 0.26339 0.27605 Eigenvalues --- 0.28408 0.29200 0.29460 0.30873 0.32027 Eigenvalues --- 0.32232 0.33855 0.33938 0.34295 0.34493 Eigenvalues --- 0.34668 0.34750 0.34854 0.35293 0.35418 Eigenvalues --- 0.35509 0.35526 0.35551 0.35577 0.35685 Eigenvalues --- 0.35934 0.36239 0.36505 0.36633 0.37311 Eigenvalues --- 0.38461 0.39322 0.40518 0.41221 0.42205 Eigenvalues --- 0.43094 0.43656 0.44858 0.45367 0.45785 Eigenvalues --- 0.46145 0.46602 0.46775 0.47181 0.47857 Eigenvalues --- 0.48468 0.48960 0.49706 0.50261 0.51740 Eigenvalues --- 0.52781 0.53511 0.54220 0.55474 0.59969 Eigenvalues --- 0.62509 0.65745 1.27378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 79 78 77 76 75 RFO step: Lambda=-3.72563542D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11351 0.48899 0.03048 0.13008 0.23694 Iteration 1 RMS(Cart)= 0.00002657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00001 3.14150 A85 3.14189 0.00000 0.00000 0.00000 -0.00001 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00806 0.00000 0.00000 0.00000 0.00001 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26450 0.00000 -0.00002 0.00000 -0.00002 1.26448 D6 -0.84894 0.00000 -0.00002 0.00000 -0.00002 -0.84895 D7 -2.94997 0.00000 -0.00002 0.00000 -0.00002 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58259 0.00000 0.00000 0.00000 0.00001 -1.58258 D15 2.55897 0.00000 0.00000 0.00000 0.00001 2.55898 D16 0.51527 0.00000 0.00000 0.00000 0.00001 0.51528 D17 1.48601 0.00000 0.00000 0.00000 0.00000 1.48601 D18 -0.65562 0.00000 0.00001 0.00000 0.00001 -0.65561 D19 -2.69932 0.00000 0.00001 0.00000 0.00001 -2.69931 D20 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00001 0.00000 0.00001 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 -0.00001 0.00000 -0.00001 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95274 0.00000 -0.00001 0.00000 -0.00001 0.95273 D31 3.07487 0.00000 -0.00001 0.00000 -0.00001 3.07486 D32 -1.09200 0.00000 -0.00001 0.00000 -0.00001 -1.09201 D33 3.07683 0.00000 -0.00001 0.00000 -0.00001 3.07682 D34 -1.08422 0.00000 -0.00001 0.00000 -0.00001 -1.08424 D35 1.03209 0.00000 -0.00001 0.00000 -0.00001 1.03207 D36 -1.11121 0.00000 -0.00001 0.00000 -0.00001 -1.11122 D37 1.01093 0.00000 -0.00001 0.00000 -0.00001 1.01091 D38 3.12724 0.00000 -0.00001 0.00000 -0.00001 3.12723 D39 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08947 0.00000 0.00000 0.00000 -0.00001 1.08946 D41 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02309 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02880 0.00000 0.00001 0.00000 0.00001 -0.02879 D49 -3.13851 0.00000 0.00001 0.00000 0.00001 -3.13849 D50 2.04344 0.00000 0.00001 0.00000 0.00001 2.04345 D51 -1.06627 0.00000 0.00001 0.00000 0.00001 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04243 0.00000 0.00001 0.00000 0.00001 1.04244 D54 1.00706 0.00000 0.00000 0.00000 -0.00001 1.00705 D55 3.10352 0.00000 0.00000 0.00000 -0.00001 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 -0.00001 -1.08916 D57 -1.13153 0.00000 -0.00001 0.00000 -0.00001 -1.13154 D58 0.96494 0.00000 -0.00001 0.00000 -0.00001 0.96493 D59 3.05544 0.00000 -0.00001 0.00000 -0.00001 3.05543 D60 3.08503 0.00000 -0.00001 0.00000 -0.00001 3.08502 D61 -1.10169 0.00000 -0.00001 0.00000 -0.00001 -1.10170 D62 0.98881 0.00000 -0.00001 0.00000 -0.00001 0.98880 D63 2.36965 0.00000 0.00003 0.00000 0.00003 2.36968 D64 -0.78753 0.00000 0.00003 0.00000 0.00003 -0.78750 D65 -1.76460 0.00000 0.00003 0.00000 0.00003 -1.76457 D66 1.36141 0.00000 0.00003 0.00000 0.00003 1.36144 D67 0.30962 0.00000 0.00003 0.00000 0.00003 0.30965 D68 -2.84756 0.00000 0.00003 0.00000 0.00003 -2.84753 D69 -0.01465 0.00000 0.00000 0.00000 -0.00001 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83198 0.00000 -0.00002 0.00000 -0.00002 2.83196 D74 -0.30740 0.00000 -0.00002 -0.00001 -0.00002 -0.30742 D75 -0.32080 0.00000 -0.00002 -0.00001 -0.00003 -0.32083 D76 2.82301 0.00000 -0.00002 -0.00001 -0.00003 2.82298 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 -0.00001 0.00000 -0.00001 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D94 0.00317 0.00000 0.00001 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 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 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.162975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927710 6.677280 2 9 0 -2.006956 10.812359 2.835644 3 9 0 2.412119 9.469357 -0.000038 4 8 0 1.072984 8.393428 4.471294 5 7 0 1.117229 11.169761 5.084400 6 7 0 2.151837 10.906619 5.914590 7 7 0 2.699511 12.551019 4.462253 8 7 0 -0.511398 7.358181 6.486238 9 7 0 3.789814 4.281836 11.978543 10 6 0 3.071508 11.759457 5.502985 11 6 0 1.463914 12.145435 4.227271 12 6 0 -0.104884 10.396157 5.145340 13 6 0 -0.064476 9.169029 4.193472 14 6 0 -1.365204 8.319471 4.372190 15 6 0 -1.373792 7.104274 3.433557 16 6 0 -1.499401 7.859325 5.800385 17 6 0 -2.209269 7.235656 8.040559 18 6 0 -0.890956 7.007087 7.765339 19 6 0 2.997855 4.744191 11.268400 20 6 0 0.109674 6.428943 8.681395 21 6 0 -0.108391 6.398428 10.064224 22 6 0 0.832832 5.843575 10.916355 23 6 0 2.017507 5.316122 10.389600 24 6 0 2.251263 5.348859 9.010509 25 6 0 1.300577 5.902541 8.167324 26 6 0 0.062499 9.652372 2.751391 27 6 0 1.188028 9.325418 1.997189 28 6 0 1.313327 9.799621 0.701617 29 6 0 0.353032 10.600213 0.105827 30 6 0 -0.775513 10.932550 0.846864 31 6 0 -0.899205 10.457740 2.141303 32 1 0 4.042628 11.816804 5.973992 33 1 0 0.794349 12.524851 3.468881 34 1 0 0.904587 7.946443 5.320445 35 1 0 -2.219791 8.957078 4.135876 36 1 0 -2.757787 7.022040 8.945776 37 1 0 -1.011557 6.825560 10.485849 38 1 0 0.658252 5.825425 11.985910 39 1 0 3.169967 4.940347 8.605396 40 1 0 1.475383 5.924198 7.098168 41 1 0 1.961319 8.705380 2.430209 42 1 0 0.485548 10.953733 -0.909408 43 1 0 -1.558824 11.555830 0.432530 44 1 0 -0.946236 11.045160 4.900755 45 1 0 -0.210243 10.061464 6.177650 46 1 0 -0.494636 6.482330 3.614680 47 1 0 -2.270415 6.502941 3.599961 48 1 0 -1.365067 7.426689 2.389986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904230 0.000000 3 F 8.727975 5.419683 0.000000 4 O 4.649164 4.244127 4.789960 0.000000 5 N 5.471871 3.865898 5.515399 2.843569 0.000000 6 N 5.993662 5.175360 6.092314 3.092436 1.352358 7 N 7.660610 5.274431 5.430587 4.464442 2.190561 8 N 2.553183 5.243556 7.421307 2.764417 4.375582 9 N 9.348854 12.642898 13.126112 8.980263 10.105217 10 C 7.269001 5.813991 5.996883 4.048288 2.083785 11 C 6.607193 3.969969 5.092212 3.780203 1.344173 12 C 4.096431 3.020893 5.802514 2.419222 1.447666 13 C 4.035577 2.884000 4.879471 1.404478 2.488596 14 C 2.848917 2.997884 5.891246 2.441322 3.846279 15 C 3.717703 3.808976 5.631724 2.953901 5.045657 16 C 1.733256 4.215176 7.178935 2.944302 4.279997 17 C 1.718009 6.318613 9.539279 4.985305 5.939835 18 C 2.539608 6.326725 8.790572 4.077957 5.343042 19 C 8.191604 11.531789 12.233068 7.951270 9.114085 20 C 3.986073 7.607053 9.482228 4.744693 6.035635 21 C 4.704308 8.679845 10.820025 6.054464 7.004741 22 C 6.078622 9.902075 11.610688 6.935289 7.903216 23 C 6.760618 10.171882 11.195966 6.737082 7.951147 24 C 6.292514 9.279613 9.909305 5.591262 7.112191 25 C 4.975493 7.966988 8.981286 4.462841 6.105869 26 C 5.265222 2.373881 3.622785 2.358832 2.976215 27 C 6.429389 3.622419 2.346920 2.646326 3.596872 28 C 7.599754 4.074800 1.344893 4.030585 4.596143 29 C 7.843569 3.614754 2.351570 4.944243 5.068982 30 C 6.923847 2.342252 3.608209 4.795892 4.647091 31 C 5.599976 1.354614 4.065354 3.685075 3.637967 32 H 8.069598 6.888802 6.622545 4.774557 3.125379 33 H 6.765414 3.343789 4.897613 4.260414 2.133172 34 H 4.126961 4.781714 5.735805 0.974274 3.238937 35 H 2.848867 2.275515 6.230795 3.357466 4.114774 36 H 2.453894 7.229383 10.618139 6.047851 6.865098 37 H 4.432345 8.683952 11.343062 6.555791 7.251170 38 H 6.777323 10.756403 12.649792 7.952112 8.740905 39 H 7.114982 9.724767 9.753961 5.780302 7.444242 40 H 4.914958 7.361380 7.989378 3.627601 5.630228 41 H 6.571662 4.511202 2.587079 2.247773 3.718924 42 H 8.877741 4.500886 2.596536 5.987670 6.030872 43 H 7.363202 2.555098 4.506536 5.765311 5.380539 44 H 4.130787 2.333239 6.146501 3.360562 2.075365 45 H 3.541998 3.867948 6.737299 2.709367 2.045898 46 H 4.208325 4.652222 5.517041 2.616011 5.170125 47 H 3.467254 4.384595 6.609519 3.938461 5.954737 48 H 4.613218 3.474679 4.914452 3.348212 5.237580 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473368 6.432109 0.000000 9 N 9.129197 11.227768 7.624286 0.000000 10 C 1.320055 1.359440 5.759795 9.917844 0.000000 11 C 2.203395 1.321520 5.650008 11.283980 2.088249 12 C 2.438259 3.602037 3.345529 9.962242 3.475049 13 C 3.300533 4.376040 2.955620 9.967324 4.273118 14 C 4.630541 5.868221 2.474321 10.036599 5.726832 15 C 5.748340 6.878739 3.182303 10.375248 6.761210 16 C 4.757161 6.436882 1.302954 8.885036 6.016035 17 C 6.083992 8.071770 2.305144 7.760269 7.402071 18 C 5.281118 7.384918 1.379649 6.862047 6.588200 19 C 8.206981 10.361429 6.482042 1.159860 9.080715 20 C 5.645814 7.873260 2.463316 5.387456 6.876709 21 C 6.530840 8.781843 3.726328 4.831209 7.723813 22 C 7.238221 9.493668 4.871028 3.508706 8.325497 23 C 7.162221 9.377756 5.079527 2.595295 8.155151 24 C 6.362648 8.529869 4.247542 3.509260 7.353318 25 C 5.553400 7.738658 2.868482 4.832016 6.673707 26 C 3.993031 4.275867 4.420606 11.308221 4.589685 27 C 4.333032 4.331931 5.187450 11.481918 4.665046 28 C 5.394779 4.861490 6.538509 12.796406 5.475883 29 C 6.088622 5.318840 7.208860 13.881453 6.153314 30 C 5.852513 5.269371 6.681947 13.747309 6.096131 31 C 4.873197 4.766486 5.351273 12.525972 5.363016 32 H 2.099299 2.151369 6.393815 9.638168 1.080838 33 H 3.231554 2.148748 6.124043 12.220248 3.147834 34 H 3.266693 5.016011 1.926173 8.129216 4.389526 35 H 5.106434 6.101022 3.316517 10.930722 6.141674 36 H 6.955750 8.969599 3.347922 7.718645 8.262966 37 H 6.896268 9.101462 4.065800 5.634876 8.114413 38 H 8.056690 10.295910 5.827848 3.491332 9.113992 39 H 6.623701 8.678092 4.887658 3.492273 7.492323 40 H 5.165556 7.236111 2.525483 5.645529 6.256395 41 H 4.125853 4.411697 4.937677 10.680909 4.472344 42 H 7.024649 6.025587 8.283567 14.883939 6.960974 43 H 6.651576 5.946636 7.440748 14.657057 6.869567 44 H 3.262685 3.968799 4.036912 10.875100 4.124944 45 H 2.522481 4.196086 2.737456 9.113447 3.756094 46 H 5.645152 6.910133 3.002206 9.651574 6.643128 47 H 6.656290 7.875465 3.486570 10.576404 7.732308 48 H 6.074649 6.861038 4.184821 11.331519 6.938792 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346059 1.553554 0.000000 14 C 4.760557 2.549272 1.563835 0.000000 15 C 5.839166 3.921329 2.560272 1.535517 0.000000 16 C 5.443038 2.968043 2.521211 1.506481 2.487520 17 C 7.220759 4.774882 4.810213 3.917145 4.683988 18 C 6.668280 4.355238 4.256207 3.668886 4.359692 19 C 10.329999 8.891770 8.888851 8.909355 9.277179 20 C 7.372345 5.318694 5.261165 4.931390 5.495138 21 C 8.340878 6.338554 6.491833 6.137527 6.787135 22 C 9.211707 7.410124 7.553871 7.333997 7.902583 23 C 9.215220 7.603523 7.587592 7.528085 7.942602 24 C 8.348217 6.779836 6.569642 6.589186 6.879310 25 C 7.384065 5.594667 5.322107 5.229817 5.568210 26 C 3.218314 2.512413 1.526217 2.538100 3.003513 27 C 3.605811 3.567766 2.533156 3.629263 3.682330 28 C 4.237423 4.702537 3.806447 4.778963 4.684977 29 C 4.539611 5.064387 4.351027 5.133807 5.126139 30 C 4.232408 4.383418 3.849073 4.427623 4.658822 31 C 3.575459 3.107889 2.562995 3.125093 3.625036 32 H 3.131900 4.461699 5.200892 6.636396 7.615731 33 H 1.080477 2.854903 3.538948 4.812988 5.838214 34 H 4.374861 2.655333 1.924544 2.488029 3.075810 35 H 4.872746 2.750054 2.166477 1.092111 2.154495 36 H 8.144706 5.732877 5.869232 4.953817 5.683904 37 H 8.578976 6.487855 6.781064 6.303464 7.067087 38 H 10.039327 8.262407 8.510236 8.263375 8.882984 39 H 8.601853 7.243100 6.914365 7.064438 7.216387 40 H 6.851713 5.129250 4.619238 4.608387 4.789546 41 H 3.912905 3.807868 2.725420 3.871173 3.833173 42 H 5.363098 6.108966 5.433882 6.185458 6.093999 43 H 4.887191 5.066493 4.698358 5.102198 5.371847 44 H 2.733680 1.090367 2.190347 2.807899 4.226826 45 H 3.309035 1.090314 2.180517 2.761912 4.198674 46 H 6.023449 4.220529 2.781796 2.169516 1.092033 47 H 6.795327 4.715384 3.510903 2.171526 1.092348 48 H 5.800458 4.242378 2.824862 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613659 5.702191 0.000000 20 C 3.596572 2.537509 1.474676 4.227596 0.000000 21 C 4.716932 3.034775 2.503546 3.719584 1.400250 22 C 5.972914 4.411629 3.775461 2.453549 2.420880 23 C 6.316440 5.202715 4.266763 1.435435 2.792161 24 C 5.538485 4.939348 3.764799 2.453791 2.421012 25 C 4.155873 3.756632 2.486852 3.720107 1.399863 26 C 3.866641 6.243135 5.748590 10.258947 6.749642 27 C 4.882213 7.240929 6.555028 10.498498 7.364172 28 C 6.137885 8.534792 7.909064 11.834353 8.745691 29 C 6.585740 8.991418 8.551385 12.879872 9.539344 30 C 5.874189 8.214130 7.955369 12.694192 9.079973 31 C 4.527790 6.848307 6.598247 11.451446 7.747377 32 H 6.812185 8.021461 7.119168 8.896301 7.199111 33 H 5.697748 7.609043 7.193436 11.235061 8.049793 34 H 2.452976 4.195275 3.175512 7.072083 3.772357 35 H 2.120051 4.267313 4.329119 9.790054 5.699090 36 H 3.489709 1.079779 2.208781 6.611398 2.940068 37 H 4.822887 2.753568 2.729225 4.584742 2.161139 38 H 6.859514 5.077128 4.648612 2.675374 3.403674 39 H 6.179929 5.875684 4.633380 2.675760 3.403981 40 H 3.778664 4.023019 2.686509 4.593600 2.150938 41 H 4.904130 7.143523 6.283574 9.740588 6.905656 42 H 7.650928 10.059226 9.629227 13.898528 10.611244 43 H 6.517787 8.773202 8.654894 13.585941 9.854573 44 H 3.356318 5.095679 4.951256 9.788001 6.059509 45 H 2.579471 3.930868 3.509038 8.030007 4.423381 46 H 2.771819 4.805816 4.202429 8.590578 5.102905 47 H 2.697426 4.501057 4.416723 9.468517 5.611708 48 H 3.440356 5.716480 5.412511 10.249737 6.538516 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005928 9.042510 8.998186 7.904902 6.702716 27 C 8.678999 9.581280 9.337829 8.132045 7.056864 28 C 10.062197 10.964582 10.698348 9.472418 8.421650 29 C 10.818391 11.820462 11.681099 10.510631 9.378363 30 C 10.293835 11.396451 11.419678 10.343311 9.121419 31 C 8.937342 10.064393 10.147800 9.122067 7.867770 32 H 7.957371 8.391019 8.115268 7.366392 6.878085 33 H 9.046908 10.005289 10.067683 9.182979 8.135516 34 H 5.091750 5.978412 5.818377 4.709305 3.526906 35 H 6.793380 8.061471 8.385722 7.534695 6.162448 36 H 2.942638 4.261984 5.272402 5.281507 4.281307 37 H 1.084397 2.133401 3.385690 3.873405 3.401982 38 H 2.146847 1.083861 2.157584 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239170 9.026522 8.651135 7.392608 6.419267 42 H 11.896392 12.887318 12.719950 11.529835 10.419495 43 H 11.021437 12.176225 12.282806 11.252776 9.998144 44 H 6.996822 8.149173 8.469538 7.717637 6.493472 45 H 5.341691 6.429146 6.724706 6.024346 4.851600 46 H 6.461644 7.448801 7.319183 6.159520 4.928033 47 H 6.817035 7.974617 8.117512 7.145033 5.828659 48 H 7.844137 8.946283 8.938128 7.824740 6.542654 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559798 5.492788 6.270251 7.037654 7.091109 33 H 3.049841 3.543618 3.918414 3.899887 3.445992 34 H 3.196771 3.609147 4.993487 5.876985 5.634936 35 H 2.758456 4.040159 4.998694 5.055749 4.099516 36 H 7.296785 8.316121 9.604952 10.031212 9.209446 37 H 8.304595 9.118378 10.487199 11.129015 10.480130 38 H 10.013830 10.597413 11.981596 12.807347 12.337616 39 H 8.131968 8.174676 9.461997 10.593011 10.567314 40 H 5.898305 6.137659 7.480711 8.486320 8.320393 41 H 2.146037 1.081635 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162205 1.083386 44 H 2.752666 3.992905 4.928464 4.987726 4.059047 45 H 3.461357 4.469137 5.690059 6.121647 5.430985 46 H 3.332392 3.678421 4.770649 5.476089 5.248253 47 H 4.010171 4.743003 5.666720 5.989915 5.425469 48 H 2.668749 3.205893 3.956664 4.270890 3.875547 31 32 33 34 35 31 C 0.000000 32 H 6.399865 0.000000 33 H 2.983879 4.162719 0.000000 34 H 4.434774 5.025348 4.939864 0.000000 35 H 2.823872 7.125630 4.717936 3.490892 0.000000 36 H 7.845969 8.835548 8.537856 5.235507 5.212385 37 H 9.101473 8.415115 9.218517 5.622223 6.806274 38 H 10.990919 9.137493 10.837002 6.999130 8.928238 39 H 9.422541 7.414276 9.463194 4.995945 8.072189 40 H 7.124759 6.525131 7.563343 2.752378 5.623865 41 H 3.367021 5.154727 4.126623 3.169564 4.522647 42 H 3.386795 7.796083 4.661886 6.930400 6.063033 43 H 2.135603 7.883664 3.961798 6.556506 4.572215 44 H 2.821676 5.161011 2.696179 3.633694 2.562630 45 H 4.113855 4.605389 3.796697 2.539874 3.070309 46 H 4.258920 7.389840 6.180194 2.647845 3.061403 47 H 4.432644 8.586482 6.758206 3.889010 2.512480 48 H 3.076709 7.833350 5.640775 3.742868 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726905 2.457380 0.000000 39 H 6.291866 4.957346 4.303481 0.000000 40 H 4.747488 4.298105 4.956559 2.472107 0.000000 41 H 8.219259 8.790055 10.064967 7.332751 5.455360 42 H 11.095138 12.212085 13.878710 11.571447 9.507748 43 H 9.719471 11.124036 13.085623 11.529171 9.238637 44 H 5.985768 7.000184 8.945359 8.242344 6.075946 45 H 4.836384 5.447363 7.241146 6.598910 4.561323 46 H 5.816677 6.899129 8.475740 6.380773 4.040690 47 H 5.393026 7.007443 8.908437 7.556046 5.157848 48 H 6.714298 8.125844 9.936782 8.085775 5.700230 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475718 5.984677 4.538841 0.000000 45 H 4.538498 7.176814 6.087544 1.771949 0.000000 46 H 3.518045 6.435959 6.082678 4.762075 4.411337 47 H 4.911887 6.909362 6.005886 4.906859 4.853027 48 H 3.563918 5.172118 4.573726 4.424106 4.756265 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319100 0.0729730 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763005648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338442927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000039 -0.000009 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3672 3582. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2932 913. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000144 0.000002035 0.000001233 2 9 0.000000497 0.000001658 0.000001157 3 9 -0.000001501 -0.000000535 -0.000000721 4 8 -0.000000357 -0.000000396 -0.000000137 5 7 0.000001758 -0.000000445 -0.000000139 6 7 0.000001914 -0.000001174 -0.000000103 7 7 0.000002107 -0.000001484 -0.000000329 8 7 -0.000000362 0.000000220 0.000000163 9 7 -0.000000304 -0.000003211 -0.000001964 10 6 0.000001882 -0.000001800 -0.000000576 11 6 0.000001814 -0.000000277 0.000000038 12 6 0.000000852 0.000000027 0.000000266 13 6 0.000000013 0.000000568 0.000000263 14 6 -0.000000717 0.000000998 0.000000823 15 6 -0.000001576 0.000001457 0.000000443 16 6 -0.000000293 0.000001274 0.000000642 17 6 0.000000148 0.000001559 0.000000779 18 6 -0.000000034 0.000000295 0.000000252 19 6 0.000000111 -0.000002340 -0.000001688 20 6 -0.000000037 -0.000000316 -0.000000090 21 6 0.000000491 -0.000000375 -0.000000009 22 6 0.000000523 -0.000001109 -0.000000720 23 6 -0.000000154 -0.000001823 -0.000001163 24 6 -0.000000566 -0.000001639 -0.000001149 25 6 -0.000000305 -0.000001104 -0.000000702 26 6 -0.000000586 0.000000683 0.000000239 27 6 -0.000000767 -0.000000057 -0.000000254 28 6 -0.000001022 -0.000000014 -0.000000023 29 6 -0.000000900 0.000000790 0.000000196 30 6 -0.000000391 0.000001284 0.000000875 31 6 -0.000000115 0.000001298 0.000000938 32 1 0.000002242 -0.000002398 -0.000001042 33 1 0.000001694 -0.000000022 0.000000309 34 1 -0.000000531 -0.000000216 -0.000000430 35 1 -0.000000313 0.000001805 0.000001049 36 1 0.000000461 0.000001515 0.000001047 37 1 0.000000896 0.000000120 0.000000328 38 1 0.000000819 -0.000001140 -0.000000476 39 1 -0.000001060 -0.000002253 -0.000001661 40 1 -0.000000973 -0.000000955 -0.000000860 41 1 -0.000001084 -0.000000548 -0.000000664 42 1 -0.000001002 0.000000810 0.000000225 43 1 -0.000000072 0.000001855 0.000001155 44 1 0.000001328 0.000000981 0.000000844 45 1 0.000001392 0.000000240 0.000000436 46 1 -0.000002107 0.000000797 0.000000035 47 1 -0.000002039 0.000001907 0.000000741 48 1 -0.000001918 0.000001454 0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003211 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000508 RMS 0.000000118 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 DE= -9.69D-11 DEPred=-6.16D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00000 0.00076 0.00266 0.00339 Eigenvalues --- 0.00452 0.00584 0.00942 0.01158 0.01238 Eigenvalues --- 0.01535 0.01685 0.01787 0.01808 0.01980 Eigenvalues --- 0.02040 0.02065 0.02072 0.02113 0.02159 Eigenvalues --- 0.02182 0.02221 0.02226 0.02241 0.02248 Eigenvalues --- 0.02271 0.02275 0.02299 0.02331 0.02506 Eigenvalues --- 0.02696 0.02825 0.03190 0.03858 0.04065 Eigenvalues --- 0.04331 0.05078 0.05141 0.05362 0.05446 Eigenvalues --- 0.05488 0.05863 0.05931 0.06971 0.07412 Eigenvalues --- 0.08160 0.08451 0.08948 0.09512 0.11818 Eigenvalues --- 0.11933 0.12410 0.13654 0.14271 0.14796 Eigenvalues --- 0.15264 0.15524 0.15639 0.15778 0.15891 Eigenvalues --- 0.15992 0.16020 0.16023 0.16030 0.16611 Eigenvalues --- 0.17135 0.17670 0.18756 0.19397 0.20791 Eigenvalues --- 0.21756 0.21880 0.22244 0.22614 0.22744 Eigenvalues --- 0.23287 0.23442 0.24032 0.24375 0.24650 Eigenvalues --- 0.24936 0.25445 0.25627 0.25998 0.26497 Eigenvalues --- 0.27190 0.27845 0.29478 0.30431 0.31896 Eigenvalues --- 0.32333 0.33124 0.33647 0.33945 0.34504 Eigenvalues --- 0.34572 0.34744 0.34846 0.35174 0.35348 Eigenvalues --- 0.35475 0.35518 0.35529 0.35579 0.35698 Eigenvalues --- 0.35822 0.35934 0.36286 0.36834 0.37726 Eigenvalues --- 0.38083 0.39984 0.40462 0.41066 0.42166 Eigenvalues --- 0.42434 0.43777 0.44879 0.45516 0.45897 Eigenvalues --- 0.46026 0.46889 0.47085 0.47117 0.47994 Eigenvalues --- 0.48336 0.49070 0.49661 0.50066 0.51078 Eigenvalues --- 0.52602 0.54561 0.55209 0.55850 0.60346 Eigenvalues --- 0.63240 0.66570 1.28739 Eigenvalue 1 is 1.43D-11 Eigenvector: D76 D75 D74 D73 D31 1 0.40618 0.34808 0.27694 0.21884 -0.17078 D32 D64 D30 D5 D81 1 -0.16431 0.13471 -0.13396 -0.12768 -0.12711 Eigenvalue 2 is 3.63D-07 Eigenvector: D106 D101 D32 D31 D30 1 -0.28055 0.23674 0.22964 0.22157 0.20542 D108 D35 D34 D102 D38 1 -0.18688 0.17815 0.17009 0.16539 0.15531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 80 79 78 77 76 RFO step: Lambda=-1.37038106D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.36177 0.27357 0.10680 0.16130 0.09656 Iteration 1 RMS(Cart)= 0.00042947 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00001 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00001 0.00001 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55984 R4 2.54148 0.00000 0.00000 -0.00001 -0.00001 2.54147 R5 2.65408 0.00000 0.00000 -0.00003 -0.00003 2.65405 R6 1.84111 0.00000 0.00000 -0.00001 -0.00001 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54012 0.00000 0.00000 0.00004 0.00004 2.54016 R9 2.73569 0.00000 0.00000 -0.00006 -0.00006 2.73564 R10 2.49454 0.00000 0.00000 -0.00001 -0.00001 2.49453 R11 2.56897 0.00000 0.00000 -0.00006 -0.00006 2.56891 R12 2.49731 0.00000 0.00000 0.00003 0.00003 2.49735 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00005 0.00005 2.60721 R15 2.19182 0.00000 0.00000 -0.00001 -0.00001 2.19180 R16 2.04249 0.00000 0.00000 -0.00002 -0.00002 2.04247 R17 2.04180 0.00000 0.00000 0.00005 0.00005 2.04186 R18 2.93579 0.00000 0.00000 -0.00006 -0.00006 2.93574 R19 2.06049 0.00000 0.00000 0.00003 0.00003 2.06052 R20 2.06039 0.00000 0.00000 0.00002 0.00002 2.06041 R21 2.95522 0.00000 0.00000 -0.00006 -0.00005 2.95517 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00003 0.00003 2.90174 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84682 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06363 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00002 0.00002 2.06412 R29 2.58135 0.00000 0.00000 -0.00002 -0.00002 2.58134 R30 2.04049 0.00000 0.00000 -0.00001 -0.00001 2.04047 R31 2.78673 0.00000 0.00000 0.00005 0.00005 2.78678 R32 2.71258 0.00000 0.00000 0.00003 0.00003 2.71261 R33 2.64609 0.00000 0.00000 0.00001 0.00001 2.64610 R34 2.64536 0.00000 0.00000 0.00002 0.00003 2.64538 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04921 0.00000 0.00000 0.00001 0.00001 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00001 0.00001 2.04821 R39 2.64400 0.00000 0.00000 0.00001 0.00001 2.64401 R40 2.61939 0.00000 0.00000 -0.00002 -0.00002 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 2.04765 R43 2.63380 0.00000 0.00000 0.00002 0.00002 2.63383 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00001 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 -0.00001 -0.00001 2.61716 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62748 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56333 0.00000 0.00000 -0.00001 -0.00001 1.56332 A2 1.86062 0.00000 0.00000 0.00002 0.00002 1.86064 A3 1.91279 0.00000 0.00000 -0.00004 -0.00004 1.91275 A4 2.11300 0.00000 0.00000 -0.00001 -0.00001 2.11299 A5 2.25552 0.00000 0.00000 0.00004 0.00004 2.25556 A6 1.78838 0.00000 0.00000 0.00005 0.00005 1.78843 A7 1.78572 0.00000 0.00000 0.00003 0.00003 1.78575 A8 1.95766 0.00000 0.00000 0.00002 0.00002 1.95768 A9 2.00893 0.00000 0.00000 -0.00002 -0.00002 2.00891 A10 2.12277 0.00000 0.00000 -0.00001 -0.00001 2.12276 A11 2.15146 0.00000 0.00000 0.00003 0.00003 2.15150 A12 1.92894 0.00000 0.00000 -0.00002 -0.00002 1.92892 A13 2.14437 0.00000 0.00000 -0.00003 -0.00003 2.14434 A14 2.20985 0.00000 0.00000 0.00005 0.00005 2.20990 A15 1.95449 0.00000 0.00000 -0.00006 -0.00006 1.95443 A16 1.90063 0.00000 0.00000 0.00006 0.00006 1.90069 A17 1.86029 0.00000 0.00000 -0.00003 -0.00002 1.86027 A18 1.93134 0.00000 0.00000 0.00004 0.00004 1.93138 A19 1.91787 0.00000 0.00000 -0.00001 -0.00002 1.91786 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00004 0.00004 1.91357 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 -0.00005 -0.00005 1.91496 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00001 0.00001 1.92755 A27 1.94413 0.00000 0.00000 -0.00001 -0.00001 1.94412 A28 1.92663 0.00000 0.00000 -0.00002 -0.00002 1.92661 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91483 0.00000 0.00000 -0.00001 -0.00001 1.91483 A31 1.90222 0.00000 0.00000 0.00003 0.00003 1.90225 A32 1.88995 0.00000 0.00000 0.00002 0.00002 1.88997 A33 1.92286 0.00000 0.00000 -0.00005 -0.00005 1.92281 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00005 0.00005 1.92882 A36 1.89866 0.00000 0.00000 0.00000 -0.00001 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 0.00000 -0.00001 -0.00001 2.14639 A41 2.15192 0.00000 0.00000 0.00001 0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00003 0.00003 1.92598 A43 2.10973 0.00000 0.00000 0.00001 0.00001 2.10974 A44 2.24729 0.00000 0.00000 -0.00004 -0.00004 2.24725 A45 1.99295 0.00000 0.00000 -0.00004 -0.00004 1.99291 A46 2.08175 0.00000 0.00000 0.00002 0.00002 2.08177 A47 2.20844 0.00000 0.00000 0.00002 0.00002 2.20845 A48 2.11336 0.00000 0.00000 -0.00001 -0.00001 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00001 0.00001 2.07940 A51 2.10630 0.00000 0.00000 -0.00001 -0.00001 2.10630 A52 2.10029 0.00000 0.00000 -0.00002 -0.00002 2.10027 A53 2.07645 0.00000 0.00000 0.00002 0.00002 2.07647 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00004 0.00004 2.09189 A58 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09281 A59 2.09848 0.00000 0.00000 0.00001 0.00001 2.09849 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 -0.00001 -0.00001 2.09571 A62 2.09958 0.00000 0.00000 0.00002 0.00002 2.09959 A63 2.10633 0.00000 0.00000 -0.00001 -0.00001 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00002 0.00002 2.09927 A67 2.13976 0.00000 0.00000 -0.00002 -0.00002 2.13974 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00001 0.00001 2.08885 A71 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00001 0.00001 2.06201 A76 2.10256 0.00000 0.00000 -0.00001 -0.00001 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00001 0.00001 2.11829 A80 2.08327 0.00000 0.00000 -0.00002 -0.00001 2.08326 A81 2.08377 0.00000 0.00000 -0.00001 -0.00001 2.08375 A82 2.05169 0.00000 0.00000 0.00002 0.00002 2.05172 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14767 A84 3.14150 0.00000 0.00000 -0.00004 -0.00004 3.14146 A85 3.14189 0.00000 0.00000 0.00006 0.00006 3.14194 D1 0.00026 0.00000 0.00000 -0.00006 -0.00006 0.00020 D2 3.12762 0.00000 0.00000 -0.00004 -0.00004 3.12758 D3 0.00807 0.00000 0.00000 0.00005 0.00005 0.00812 D4 -3.11310 0.00000 0.00000 0.00001 0.00001 -3.11308 D5 1.26448 0.00000 0.00000 0.00017 0.00017 1.26465 D6 -0.84895 0.00000 0.00000 0.00020 0.00021 -0.84875 D7 -2.94999 0.00000 0.00000 0.00020 0.00020 -2.94979 D8 0.00508 0.00000 0.00000 0.00011 0.00011 0.00519 D9 3.08667 0.00000 0.00000 -0.00006 -0.00006 3.08661 D10 -0.00608 0.00000 0.00000 -0.00010 -0.00010 -0.00618 D11 -3.14014 0.00000 0.00000 -0.00014 -0.00014 -3.14028 D12 -3.08132 0.00000 0.00000 0.00009 0.00009 -3.08122 D13 0.06781 0.00000 0.00000 0.00005 0.00005 0.06787 D14 -1.58258 0.00000 0.00000 0.00004 0.00004 -1.58254 D15 2.55898 0.00000 -0.00001 0.00000 -0.00001 2.55897 D16 0.51528 0.00000 -0.00001 -0.00002 -0.00003 0.51525 D17 1.48601 0.00000 0.00000 -0.00017 -0.00017 1.48584 D18 -0.65561 0.00000 0.00000 -0.00021 -0.00022 -0.65583 D19 -2.69931 0.00000 -0.00001 -0.00024 -0.00024 -2.69955 D20 -0.00262 0.00000 0.00000 -0.00010 -0.00010 -0.00271 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00004 0.00004 -0.00081 D23 -3.13534 0.00000 0.00000 -0.00005 -0.00005 -3.13539 D24 0.00412 0.00000 0.00000 0.00004 0.00003 0.00415 D25 3.13783 0.00000 0.00000 0.00008 0.00008 3.13790 D26 -0.00853 0.00000 0.00000 0.00005 0.00005 -0.00847 D27 -3.13583 0.00000 0.00000 0.00003 0.00003 -3.13580 D28 0.01515 0.00000 0.00000 -0.00002 -0.00002 0.01514 D29 -3.13630 0.00000 0.00000 -0.00017 -0.00017 -3.13647 D30 0.95273 0.00000 0.00001 -0.00028 -0.00028 0.95245 D31 3.07486 0.00000 0.00001 -0.00029 -0.00028 3.07458 D32 -1.09201 0.00000 0.00001 -0.00031 -0.00030 -1.09232 D33 3.07682 0.00000 0.00001 -0.00022 -0.00022 3.07660 D34 -1.08424 0.00000 0.00001 -0.00023 -0.00022 -1.08446 D35 1.03207 0.00000 0.00001 -0.00025 -0.00024 1.03183 D36 -1.11122 0.00000 0.00001 -0.00021 -0.00020 -1.11141 D37 1.01091 0.00000 0.00001 -0.00021 -0.00020 1.01071 D38 3.12723 0.00000 0.00001 -0.00023 -0.00022 3.12700 D39 -1.04233 0.00000 0.00000 0.00001 0.00001 -1.04232 D40 1.08946 0.00000 0.00000 -0.00003 -0.00002 1.08944 D41 -3.13060 0.00000 0.00000 -0.00001 -0.00001 -3.13061 D42 3.12830 0.00000 0.00000 -0.00001 -0.00001 3.12829 D43 -1.02310 0.00000 0.00000 -0.00004 -0.00004 -1.02314 D44 1.04003 0.00000 0.00000 -0.00003 -0.00003 1.04000 D45 1.02373 0.00000 0.00000 0.00001 0.00001 1.02374 D46 -3.12767 0.00000 0.00000 -0.00002 -0.00002 -3.12769 D47 -1.06454 0.00000 0.00000 -0.00001 -0.00001 -1.06455 D48 -0.02879 0.00000 0.00000 0.00009 0.00009 -0.02870 D49 -3.13849 0.00000 0.00000 -0.00006 -0.00006 -3.13855 D50 2.04345 0.00000 0.00000 0.00014 0.00014 2.04359 D51 -1.06626 0.00000 0.00000 -0.00001 -0.00001 -1.06626 D52 -2.13104 0.00000 0.00000 0.00009 0.00009 -2.13095 D53 1.04244 0.00000 0.00000 -0.00006 -0.00006 1.04238 D54 1.00705 0.00000 0.00001 -0.00028 -0.00027 1.00678 D55 3.10352 0.00000 0.00001 -0.00031 -0.00031 3.10321 D56 -1.08916 0.00000 0.00001 -0.00028 -0.00027 -1.08943 D57 -1.13154 0.00000 0.00001 -0.00024 -0.00023 -1.13176 D58 0.96493 0.00000 0.00001 -0.00027 -0.00026 0.96466 D59 3.05543 0.00000 0.00001 -0.00024 -0.00023 3.05520 D60 3.08502 0.00000 0.00001 -0.00027 -0.00027 3.08475 D61 -1.10170 0.00000 0.00001 -0.00031 -0.00030 -1.10200 D62 0.98880 0.00000 0.00001 -0.00027 -0.00027 0.98853 D63 2.36968 0.00000 -0.00001 -0.00005 -0.00006 2.36962 D64 -0.78750 0.00000 -0.00001 -0.00003 -0.00003 -0.78754 D65 -1.76457 0.00000 -0.00001 -0.00008 -0.00009 -1.76466 D66 1.36144 0.00000 -0.00001 -0.00006 -0.00007 1.36137 D67 0.30965 0.00000 -0.00001 -0.00004 -0.00005 0.30960 D68 -2.84753 0.00000 -0.00001 -0.00002 -0.00002 -2.84756 D69 -0.01466 0.00000 0.00000 -0.00003 -0.00003 -0.01469 D70 3.13764 0.00000 0.00000 0.00014 0.00014 3.13778 D71 3.10445 0.00000 0.00000 0.00001 0.00001 3.10446 D72 -0.02644 0.00000 0.00000 0.00018 0.00018 -0.02626 D73 2.83196 0.00000 0.00001 -0.00005 -0.00004 2.83192 D74 -0.30742 0.00000 0.00001 -0.00021 -0.00020 -0.30762 D75 -0.32083 0.00000 0.00001 -0.00023 -0.00022 -0.32105 D76 2.82298 0.00000 0.00001 -0.00039 -0.00039 2.82260 D77 3.13259 0.00000 0.00000 -0.00025 -0.00025 3.13234 D78 -0.02753 0.00000 0.00000 -0.00023 -0.00023 -0.02776 D79 -0.01120 0.00000 0.00000 -0.00009 -0.00009 -0.01129 D80 3.11186 0.00000 0.00000 -0.00007 -0.00007 3.11179 D81 -3.13623 0.00000 0.00000 0.00018 0.00018 -3.13605 D82 -0.00116 0.00000 0.00000 0.00020 0.00020 -0.00096 D83 0.00753 0.00000 0.00000 0.00002 0.00002 0.00755 D84 -3.14058 0.00000 0.00000 0.00004 0.00004 -3.14054 D85 0.00728 0.00000 0.00000 0.00009 0.00009 0.00737 D86 3.13921 0.00000 0.00000 0.00011 0.00011 3.13932 D87 -3.11603 0.00000 0.00000 0.00007 0.00007 -3.11596 D88 0.01590 0.00000 0.00000 0.00009 0.00009 0.01599 D89 3.13797 0.00000 0.00001 -0.00002 -0.00002 3.13795 D90 0.00040 0.00000 0.00000 -0.00002 -0.00002 0.00038 D91 0.00602 0.00000 0.00000 -0.00004 -0.00004 0.00599 D92 -3.13155 0.00000 0.00000 -0.00004 -0.00004 -3.13159 D93 -3.14158 0.00000 0.00000 -0.00005 -0.00005 3.14155 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 -0.00005 -0.00005 -0.00406 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D98 -3.13507 0.00000 0.00000 0.00003 0.00003 -3.13504 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 -0.00002 -0.00002 0.00333 D101 -3.10966 0.00000 0.00000 -0.00040 -0.00040 -3.11005 D102 0.02721 0.00000 0.00000 -0.00028 -0.00028 0.02693 D103 0.00176 0.00000 0.00000 -0.00026 -0.00025 0.00150 D104 3.13862 0.00000 0.00000 -0.00014 -0.00014 3.13848 D105 -0.02214 0.00000 0.00000 0.00028 0.00028 -0.02185 D106 3.10872 0.00000 0.00000 0.00047 0.00047 3.10919 D107 -3.13280 0.00000 0.00000 0.00014 0.00014 -3.13266 D108 -0.00194 0.00000 0.00000 0.00033 0.00033 -0.00161 D109 3.13917 0.00000 0.00000 0.00011 0.00010 3.13927 D110 -0.00044 0.00000 0.00000 0.00001 0.00001 -0.00043 D111 0.00233 0.00000 0.00000 -0.00001 -0.00001 0.00233 D112 -3.13727 0.00000 0.00000 -0.00010 -0.00010 -3.13737 D113 -3.14042 0.00000 0.00000 0.00009 0.00009 -3.14034 D114 0.00063 0.00000 0.00000 0.00006 0.00006 0.00069 D115 -0.00083 0.00000 0.00000 0.00018 0.00018 -0.00065 D116 3.14022 0.00000 0.00000 0.00016 0.00016 3.14038 D117 0.00069 0.00000 0.00000 -0.00012 -0.00012 0.00057 D118 3.14116 0.00000 0.00000 -0.00002 -0.00002 3.14114 D119 -3.14036 0.00000 0.00000 -0.00009 -0.00009 -3.14045 D120 0.00011 0.00000 0.00000 0.00001 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00004 0.00004 3.13180 D122 0.00071 0.00000 0.00000 -0.00014 -0.00014 0.00057 D123 -0.00873 0.00000 0.00000 -0.00005 -0.00005 -0.00878 D124 -3.13978 0.00000 0.00000 -0.00024 -0.00023 -3.14001 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001994 0.000006 NO RMS Displacement 0.000429 0.000004 NO Predicted change in Energy=-3.663536D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992753 7.927856 6.677245 2 9 0 -2.006971 10.812489 2.835567 3 9 0 2.411926 9.469137 -0.000247 4 8 0 1.073072 8.393886 4.471389 5 7 0 1.117010 11.169982 5.084600 6 7 0 2.151380 10.906794 5.915068 7 7 0 2.699711 12.550920 4.462745 8 7 0 -0.511196 7.358521 6.486264 9 7 0 3.789469 4.280830 11.978394 10 6 0 3.071280 11.759479 5.503679 11 6 0 1.464116 12.145479 4.227405 12 6 0 -0.105142 10.396472 5.145251 13 6 0 -0.064457 9.169326 4.193465 14 6 0 -1.365064 8.319633 4.372160 15 6 0 -1.373429 7.104365 3.433587 16 6 0 -1.499232 7.859540 5.800368 17 6 0 -2.209082 7.235861 8.040538 18 6 0 -0.890745 7.007404 7.765392 19 6 0 2.997666 4.743496 11.268291 20 6 0 0.109880 6.429175 8.681442 21 6 0 -0.108166 6.398689 10.064279 22 6 0 0.832894 5.843501 10.916363 23 6 0 2.017430 5.315775 10.389568 24 6 0 2.251209 5.348553 9.010475 25 6 0 1.300655 5.902493 8.167326 26 6 0 0.062539 9.652614 2.751369 27 6 0 1.188099 9.325682 1.997180 28 6 0 1.313169 9.799464 0.701425 29 6 0 0.352624 10.599603 0.105444 30 6 0 -0.775841 10.932103 0.846539 31 6 0 -0.899278 10.457778 2.141184 32 1 0 4.042261 11.816716 5.974964 33 1 0 0.794828 12.524824 3.468697 34 1 0 0.904628 7.946771 5.320455 35 1 0 -2.219718 8.957131 4.135776 36 1 0 -2.757582 7.022211 8.945750 37 1 0 -1.011202 6.826091 10.485921 38 1 0 0.658290 5.825282 11.985918 39 1 0 3.169816 4.939823 8.605351 40 1 0 1.475458 5.924161 7.098170 41 1 0 1.961543 8.705910 2.430308 42 1 0 0.484900 10.952678 -0.909979 43 1 0 -1.559335 11.555066 0.432071 44 1 0 -0.946443 11.045481 4.900444 45 1 0 -0.210747 10.061803 6.177553 46 1 0 -0.494048 6.482732 3.614653 47 1 0 -2.269828 6.502753 3.600183 48 1 0 -1.364957 7.426676 2.389971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904218 0.000000 3 F 8.727829 5.419694 0.000000 4 O 4.649077 4.244080 4.790012 0.000000 5 N 5.471567 3.865902 5.515918 2.843355 0.000000 6 N 5.993086 5.175336 6.093086 3.092194 1.352357 7 N 7.660344 5.274723 5.431253 4.463962 2.190579 8 N 2.553182 5.243551 7.421198 2.764347 4.375266 9 N 9.348878 12.643281 13.126462 8.980600 10.105783 10 C 7.268500 5.814142 5.997801 4.047922 2.083820 11 C 6.607097 3.970204 5.092562 3.779800 1.344195 12 C 4.096262 3.020706 5.802735 2.419221 1.447636 13 C 4.035508 2.883961 4.879506 1.404465 2.488495 14 C 2.848907 2.997915 5.891092 2.441284 3.846135 15 C 3.717749 3.809092 5.631365 2.953856 5.045529 16 C 1.733258 4.215181 7.178795 2.944225 4.279728 17 C 1.718013 6.318611 9.539155 4.985217 5.939509 18 C 2.539633 6.326753 8.790501 4.077912 5.342732 19 C 8.191640 11.532124 12.233345 7.951559 9.114528 20 C 3.986124 7.607151 9.482221 4.744721 6.035465 21 C 4.704380 8.679940 10.820037 6.054466 7.004535 22 C 6.078670 9.902269 11.610812 6.935405 7.903264 23 C 6.760639 10.172148 11.196173 6.737316 7.951427 24 C 6.292528 9.279881 9.909499 5.591544 7.112521 25 C 4.975519 7.967189 8.981377 4.463047 6.106011 26 C 5.265178 2.373872 3.622799 2.358822 2.976287 27 C 6.429342 3.622424 2.346923 2.646353 3.597035 28 C 7.599625 4.074814 1.344889 4.030623 4.596631 29 C 7.843362 3.614772 2.351563 4.944259 5.069675 30 C 6.923679 2.342268 3.608210 4.795890 4.647648 31 C 5.599910 1.354611 4.065367 3.685060 3.638179 32 H 8.068943 6.888939 6.623614 4.774158 3.125397 33 H 6.765549 3.344102 4.897530 4.259983 2.133199 34 H 4.126841 4.781675 5.735801 0.974268 3.238800 35 H 2.848868 2.275557 6.230647 3.357432 4.114697 36 H 2.453899 7.229382 10.618010 6.047753 6.864762 37 H 4.432431 8.683941 11.342981 6.555668 7.250721 38 H 6.777385 10.756615 12.649944 7.952228 8.740963 39 H 7.114998 9.725109 9.754251 5.780704 7.444770 40 H 4.914965 7.361579 7.989453 3.627870 5.630417 41 H 6.571672 4.511209 2.587076 2.247832 3.718891 42 H 8.877476 4.500910 2.596523 5.987694 6.031729 43 H 7.362984 2.555111 4.506541 5.765302 5.381183 44 H 4.130858 2.332964 6.146566 3.360579 2.075392 45 H 3.541607 3.867663 6.737572 2.709453 2.045860 46 H 4.208489 4.652172 5.516412 2.615793 5.169775 47 H 3.467253 4.384924 6.609187 3.938320 5.954594 48 H 4.613201 3.474833 4.914227 3.348400 5.237702 6 7 8 9 10 6 N 0.000000 7 N 2.261208 0.000000 8 N 4.472786 6.431606 0.000000 9 N 9.129657 11.227953 7.624394 0.000000 10 C 1.320049 1.359406 5.759170 9.918060 0.000000 11 C 2.203379 1.321538 5.649714 11.284405 2.088264 12 C 2.438224 3.602035 3.345496 9.962977 3.475042 13 C 3.300400 4.375879 2.955591 9.967710 4.272985 14 C 4.630264 5.868083 2.474321 10.036729 5.726607 15 C 5.748085 6.878561 3.182276 10.375046 6.760976 16 C 4.756667 6.436568 1.302954 8.885130 6.015574 17 C 6.083338 8.071351 2.305131 7.760253 7.401419 18 C 5.280479 7.384404 1.379676 6.862069 6.587504 19 C 8.207279 10.361472 6.482148 1.159853 9.080759 20 C 5.645318 7.872763 2.463377 5.387453 6.876061 21 C 6.530276 8.781304 3.726379 4.831223 7.723084 22 C 7.237975 9.493348 4.871102 3.508730 8.325042 23 C 7.162303 9.377636 5.079620 2.595303 8.154988 24 C 6.362826 8.529777 4.247646 3.509247 7.353238 25 C 5.553326 7.738402 2.868587 4.832000 6.673411 26 C 3.993146 4.275940 4.420575 11.308583 4.589838 27 C 4.333321 4.331991 5.187408 11.482259 4.665327 28 C 5.395447 4.862154 6.538415 12.796773 5.476701 29 C 6.089468 5.320013 7.208721 13.881849 6.154457 30 C 5.853141 5.270387 6.681844 13.747716 6.097036 31 C 4.873431 4.766929 5.351236 12.526362 5.363407 32 H 2.099280 2.151348 6.393035 9.638188 1.080828 33 H 3.231562 2.148813 6.123895 12.220730 3.147879 34 H 3.266449 5.015593 1.926060 8.129550 4.389157 35 H 5.106228 6.101067 3.316534 10.930909 6.141578 36 H 6.955065 8.969170 3.347899 7.718547 8.262276 37 H 6.895416 9.100725 4.065801 5.634915 8.113428 38 H 8.056444 10.295617 5.827925 3.491371 9.113542 39 H 6.624166 8.678190 4.887789 3.492228 7.492516 40 H 5.165581 7.235897 2.525591 5.645509 6.256196 41 H 4.125952 4.411326 4.937679 10.681226 4.472293 42 H 7.025705 6.027100 8.283392 14.884350 6.962421 43 H 6.652287 5.947902 7.440621 14.657482 6.870632 44 H 3.262699 3.968925 4.037071 10.875971 4.125020 45 H 2.522410 4.196073 2.737391 9.114336 3.756050 46 H 5.644690 6.909578 3.002242 9.651376 6.642594 47 H 6.655926 7.875320 3.486343 10.575747 7.732005 48 H 6.074714 6.861180 4.184875 11.331474 6.938916 11 12 13 14 15 11 C 0.000000 12 C 2.522704 0.000000 13 C 3.345919 1.553525 0.000000 14 C 4.760495 2.549183 1.563806 0.000000 15 C 5.839061 3.921264 2.560251 1.535534 0.000000 16 C 5.442877 2.967944 2.521162 1.506474 2.487522 17 C 7.220576 4.774800 4.810164 3.917132 4.683973 18 C 6.668023 4.355238 4.256210 3.668916 4.359692 19 C 10.330305 8.892422 8.889191 8.909477 9.277001 20 C 7.372146 5.318865 5.261251 4.931450 5.495095 21 C 8.340669 6.338700 6.491902 6.137592 6.787116 22 C 9.211706 7.410478 7.554052 7.334087 7.902504 23 C 9.215382 7.604055 7.587872 7.528188 7.942458 24 C 8.348382 6.780401 6.569947 6.589288 6.879139 25 C 7.384076 5.595092 5.322340 5.229905 5.568079 26 C 3.218303 2.512392 1.526216 2.538081 3.003497 27 C 3.605737 3.567830 2.533182 3.629230 3.682246 28 C 4.237818 4.702724 3.806477 4.778821 4.684664 29 C 4.540452 5.064629 4.351041 5.133574 5.125668 30 C 4.233196 4.383568 3.849073 4.427436 4.658488 31 C 3.575791 3.107866 2.562985 3.125041 3.624983 32 H 3.131913 4.461666 5.200725 6.636093 7.615415 33 H 1.080504 2.854936 3.538788 4.813004 5.838145 34 H 4.374578 2.655441 1.924545 2.487929 3.075623 35 H 4.872843 2.749941 2.166450 1.092115 2.154533 36 H 8.144531 5.732789 5.869177 4.953800 5.683887 37 H 8.578584 6.487783 6.781009 6.303487 7.067111 38 H 10.039361 8.262768 8.510424 8.263477 8.882922 39 H 8.602169 7.243802 6.914764 7.064571 7.216194 40 H 6.851731 5.129694 4.619496 4.608468 4.789385 41 H 3.912496 3.807900 2.725463 3.871216 3.833217 42 H 5.364173 6.109282 5.433901 6.185167 6.093395 43 H 4.888190 5.066664 4.698351 5.101967 5.371443 44 H 2.733820 1.090381 2.190360 2.807949 4.226864 45 H 3.309070 1.090323 2.180486 2.761711 4.198526 46 H 6.023004 4.220349 2.781612 2.169491 1.092027 47 H 6.795300 4.715310 3.510877 2.171543 1.092348 48 H 5.800596 4.242451 2.825017 2.174039 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431302 0.000000 18 C 2.226592 1.365984 0.000000 19 C 7.734986 6.613659 5.702220 0.000000 20 C 3.596634 2.537535 1.474702 4.227600 0.000000 21 C 4.717000 3.034836 2.503566 3.719610 1.400254 22 C 5.972992 4.411649 3.775476 2.453590 2.420874 23 C 6.316519 5.202699 4.266777 1.435451 2.792150 24 C 5.538561 4.939322 3.764823 2.453777 2.421011 25 C 4.155947 3.756621 2.486888 3.720094 1.399876 26 C 3.866605 6.243098 5.748592 10.259258 6.749709 27 C 4.882167 7.240882 6.555019 10.498783 7.364215 28 C 6.137762 8.534688 7.909011 11.834652 8.745709 29 C 6.585550 8.991263 8.551296 12.880193 9.539346 30 C 5.874041 8.214013 7.955312 12.694531 9.080010 31 C 4.527738 6.848264 6.598248 11.451780 7.747453 32 H 6.811598 8.020606 7.118263 8.896119 7.198211 33 H 5.697743 7.609096 7.193376 11.235445 8.049770 34 H 2.452849 4.195169 3.175451 7.072378 3.772394 35 H 2.120064 4.267324 4.329170 9.790229 5.699181 36 H 3.489699 1.079772 2.208743 6.611324 2.940049 37 H 4.822924 2.753675 2.729224 4.584793 2.161137 38 H 6.859602 5.077162 4.648630 2.675431 3.403675 39 H 6.180024 5.875657 4.633419 2.675711 3.403993 40 H 3.778725 4.022990 2.686543 4.593582 2.150951 41 H 4.904142 7.143517 6.283596 9.740852 6.905711 42 H 7.650689 10.059027 9.629104 13.898855 10.611224 43 H 6.517602 8.773054 8.654816 13.586294 9.854601 44 H 3.356435 5.095847 4.951475 9.788794 6.059872 45 H 2.579230 3.930650 3.508986 8.030810 4.423602 46 H 2.771885 4.805935 4.202533 8.590412 5.102936 47 H 2.697314 4.500877 4.416504 9.467911 5.611383 48 H 3.440379 5.716456 5.412561 10.249707 6.538560 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407628 1.399691 0.000000 24 C 2.789254 2.426726 1.399151 0.000000 25 C 2.414419 2.789172 2.407563 1.386111 0.000000 26 C 8.005987 9.042672 8.998436 7.905165 6.702905 27 C 8.679036 9.581418 9.338057 8.132285 7.057024 28 C 10.062231 10.964728 10.698577 9.472637 8.421771 29 C 10.818428 11.820623 11.681336 10.510839 9.378462 30 C 10.293900 11.396634 11.419935 10.343545 9.121554 31 C 8.937421 10.064578 10.148065 9.122331 7.867955 32 H 7.956354 8.390278 8.114857 7.366094 6.877565 33 H 9.046913 10.005461 10.067949 9.183203 8.135616 34 H 5.091776 5.978552 5.818623 4.709593 3.527122 35 H 6.793484 8.061606 8.385869 7.534833 6.162567 36 H 2.942667 4.261946 5.272312 5.281411 4.281238 37 H 1.084402 2.133413 3.385698 3.873420 3.401999 38 H 2.146846 1.083867 2.157590 3.408507 3.873014 39 H 3.873232 3.408609 2.157026 1.083985 2.147641 40 H 3.395710 3.872724 3.390747 2.142434 1.083568 41 H 8.239203 9.026647 8.651355 7.392858 6.419446 42 H 11.896423 12.887480 12.720184 11.530025 10.419563 43 H 11.021504 12.176416 12.283067 11.253003 9.998265 44 H 6.997184 8.149719 8.470216 7.718312 6.494021 45 H 5.341869 6.429586 6.725372 6.025065 4.852154 46 H 6.461706 7.448783 7.319070 6.159359 4.927928 47 H 6.816754 7.974207 8.116972 7.144453 5.828160 48 H 7.844188 8.946304 8.938120 7.824726 6.542664 26 27 28 29 30 26 C 0.000000 27 C 1.393761 0.000000 28 C 2.405807 1.385313 0.000000 29 C 2.825218 2.428900 1.384941 0.000000 30 C 2.443021 2.785970 2.380734 1.390400 0.000000 31 C 1.394886 2.378975 2.720515 2.394077 1.384314 32 H 5.559954 5.493110 6.271161 7.038895 7.092065 33 H 3.049655 3.543237 3.918425 3.900447 3.446661 34 H 3.196751 3.609142 4.993477 5.876951 5.634901 35 H 2.758438 4.040129 4.998558 5.055515 4.099314 36 H 7.296743 8.316069 9.604845 10.031058 9.209331 37 H 8.304544 9.118311 10.487135 11.128958 10.480096 38 H 10.014004 10.597565 11.981768 12.807546 12.337833 39 H 8.132323 8.175016 9.462309 10.593304 10.567630 40 H 5.898507 6.137835 7.480819 8.486385 8.320501 41 H 2.146053 1.081634 2.145993 3.402894 3.867497 42 H 3.908200 3.404876 2.147686 1.083164 2.162232 43 H 3.410123 3.868865 3.377272 2.162217 1.083387 44 H 2.752571 3.992859 4.928505 4.987826 4.059077 45 H 3.461338 4.469246 5.690265 6.121856 5.431065 46 H 3.332147 3.678071 4.770078 5.475402 5.247739 47 H 4.010243 4.742974 5.666478 5.989544 5.425283 48 H 2.668923 3.206026 3.956471 4.270434 3.875211 31 32 33 34 35 31 C 0.000000 32 H 6.400264 0.000000 33 H 2.984118 4.162765 0.000000 34 H 4.434749 5.024898 4.939598 0.000000 35 H 2.823810 7.125463 4.718147 3.490821 0.000000 36 H 7.845926 8.834632 8.537943 5.235395 5.212395 37 H 9.101446 8.413832 9.218391 5.622132 6.806334 38 H 10.991125 9.136745 10.837230 6.999271 8.928389 39 H 9.422888 7.414295 9.463510 4.996335 8.072357 40 H 7.124940 6.524744 7.563404 2.752648 5.623967 41 H 3.367036 5.154715 4.125964 3.169591 4.522684 42 H 3.386808 7.797680 4.662671 6.930364 6.062740 43 H 2.135599 7.884795 3.962777 6.556462 4.571958 44 H 2.821549 5.161062 2.696364 3.633852 2.562646 45 H 4.113776 4.605305 3.796782 2.540086 3.070036 46 H 4.258675 7.389219 6.179756 2.647540 3.061398 47 H 4.432754 8.586050 6.758309 3.888662 2.512636 48 H 3.076740 7.833430 5.640871 3.742893 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336756 0.000000 38 H 4.726884 2.457399 0.000000 39 H 6.291761 4.957364 4.303491 0.000000 40 H 4.747409 4.298117 4.956573 2.472118 0.000000 41 H 8.219244 8.789984 10.065096 7.333109 5.455579 42 H 11.094939 12.212026 13.878920 11.571720 9.507767 43 H 9.719326 11.124008 13.085857 11.529476 9.238719 44 H 5.985936 7.000357 8.945926 8.243118 6.076473 45 H 4.836156 5.447256 7.241577 6.599780 4.561897 46 H 5.816805 6.899251 8.475742 6.380560 4.040526 47 H 5.392850 7.007287 8.908052 7.555407 5.157310 48 H 6.714257 8.125900 9.936810 8.085763 5.700232 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950477 2.518505 0.000000 44 H 4.475661 5.984845 4.538906 0.000000 45 H 4.538626 7.177095 6.087617 1.771971 0.000000 46 H 3.517829 6.435142 6.082124 4.761996 4.411176 47 H 4.911925 6.908829 6.005631 4.906975 4.852782 48 H 3.564220 5.171492 4.573265 4.424181 4.756246 46 47 48 46 H 0.000000 47 H 1.775951 0.000000 48 H 1.774643 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319152 0.0729694 0.0655476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4737900703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4313343266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000485 0.000195 -0.000222 Rot= 1.000000 -0.000008 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 5.15D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1364 734. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738097 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 0.000001550 -0.000002754 0.000002927 2 9 -0.000003478 0.000001751 -0.000003047 3 9 0.000001176 -0.000000227 -0.000001205 4 8 0.000007708 0.000000976 -0.000007029 5 7 0.000044723 0.000028149 -0.000017938 6 7 -0.000011732 -0.000008731 0.000026906 7 7 -0.000019517 0.000017408 -0.000030641 8 7 0.000000731 -0.000010795 0.000012092 9 7 0.000014180 -0.000008639 0.000007256 10 6 -0.000008041 -0.000022170 -0.000000962 11 6 -0.000004201 -0.000002610 0.000005592 12 6 -0.000004586 -0.000000269 0.000017567 13 6 0.000000200 0.000007980 -0.000008025 14 6 -0.000006864 -0.000008616 -0.000014399 15 6 -0.000006323 0.000007085 0.000001202 16 6 -0.000002523 0.000000932 0.000011769 17 6 -0.000000976 0.000006494 0.000008936 18 6 0.000015071 0.000000698 -0.000021247 19 6 -0.000026563 0.000006484 -0.000011564 20 6 -0.000007165 -0.000001732 -0.000010503 21 6 -0.000006341 0.000002679 -0.000011075 22 6 0.000008536 -0.000002795 0.000009072 23 6 0.000011112 -0.000005606 -0.000003339 24 6 0.000002405 -0.000005234 0.000006925 25 6 -0.000013285 0.000010881 -0.000002189 26 6 0.000006619 0.000001272 -0.000007987 27 6 -0.000011588 -0.000002252 -0.000000216 28 6 -0.000002633 -0.000005905 0.000008638 29 6 -0.000005029 0.000010985 0.000000339 30 6 -0.000002067 -0.000000187 0.000002959 31 6 0.000001508 -0.000011578 -0.000007625 32 1 0.000008580 -0.000000105 0.000001965 33 1 0.000016011 -0.000001370 0.000015789 34 1 0.000000428 0.000000403 0.000009103 35 1 -0.000000887 -0.000001894 0.000002632 36 1 -0.000004666 0.000000268 0.000004812 37 1 0.000002334 -0.000004360 -0.000000031 38 1 0.000003085 0.000001372 -0.000003610 39 1 -0.000003469 -0.000000216 -0.000001727 40 1 -0.000002655 -0.000001979 -0.000001943 41 1 -0.000003300 -0.000003753 -0.000000354 42 1 -0.000001000 0.000002531 0.000002623 43 1 0.000002908 0.000003809 0.000001150 44 1 0.000012713 -0.000005287 0.000002803 45 1 0.000000825 0.000004468 -0.000004054 46 1 0.000000470 -0.000003401 -0.000000686 47 1 -0.000002729 0.000002523 -0.000000591 48 1 -0.000001254 0.000003315 0.000008929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044723 RMS 0.000009401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000025076 RMS 0.000006211 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 DE= 3.02D-08 DEPred=-3.66D-10 R=-8.26D+01 Trust test=-8.26D+01 RLast= 1.78D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00110 0.00232 0.00423 Eigenvalues --- 0.00534 0.00573 0.00673 0.01134 0.01403 Eigenvalues --- 0.01492 0.01609 0.01785 0.01922 0.01999 Eigenvalues --- 0.02033 0.02062 0.02106 0.02136 0.02148 Eigenvalues --- 0.02173 0.02197 0.02217 0.02233 0.02244 Eigenvalues --- 0.02258 0.02266 0.02305 0.02403 0.02495 Eigenvalues --- 0.02505 0.02761 0.03065 0.03437 0.03989 Eigenvalues --- 0.04344 0.04800 0.05034 0.05105 0.05452 Eigenvalues --- 0.05511 0.05778 0.06445 0.06739 0.07565 Eigenvalues --- 0.07864 0.08095 0.08553 0.08777 0.11309 Eigenvalues --- 0.11693 0.13222 0.13799 0.14498 0.14631 Eigenvalues --- 0.15174 0.15403 0.15691 0.15785 0.15881 Eigenvalues --- 0.15962 0.16003 0.16014 0.16051 0.16534 Eigenvalues --- 0.17171 0.17502 0.18370 0.19248 0.20161 Eigenvalues --- 0.20684 0.21673 0.21789 0.22310 0.22701 Eigenvalues --- 0.22736 0.23329 0.24012 0.24527 0.24672 Eigenvalues --- 0.24757 0.24994 0.25453 0.25717 0.26636 Eigenvalues --- 0.26913 0.28189 0.29075 0.29339 0.31972 Eigenvalues --- 0.32028 0.33472 0.33729 0.34470 0.34500 Eigenvalues --- 0.34551 0.34718 0.34822 0.34965 0.35276 Eigenvalues --- 0.35407 0.35515 0.35533 0.35568 0.35640 Eigenvalues --- 0.35840 0.35956 0.36303 0.36790 0.37499 Eigenvalues --- 0.38407 0.39603 0.40027 0.41160 0.41337 Eigenvalues --- 0.42638 0.43130 0.44613 0.45103 0.45527 Eigenvalues --- 0.45568 0.45967 0.46562 0.47265 0.47324 Eigenvalues --- 0.48075 0.48575 0.49292 0.50305 0.50897 Eigenvalues --- 0.52557 0.52986 0.53813 0.55153 0.59457 Eigenvalues --- 0.61291 0.67100 1.27946 Eigenvalue 1 is 4.36D-10 Eigenvector: D76 D75 D74 D5 D7 1 0.36222 0.29996 0.23079 -0.18431 -0.18263 D6 D32 D31 D73 D30 1 -0.17717 -0.17535 -0.17455 0.16853 -0.15572 Eigenvalue 2 is 2.38D-07 Eigenvector: D65 D63 D67 D66 D73 1 -0.37816 -0.35832 -0.35509 -0.26565 0.25756 D74 D64 D68 D75 D76 1 0.25395 -0.24582 -0.24258 0.23662 0.23301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 79 78 77 RFO step: Lambda=-1.83660910D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00550 0.05827 0.33988 0.45906 0.13729 Iteration 1 RMS(Cart)= 0.00041310 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 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 -0.00001 0.00000 -0.00001 3.24657 R3 2.55984 0.00000 0.00000 0.00000 0.00001 2.55985 R4 2.54147 0.00000 0.00001 0.00000 0.00001 2.54148 R5 2.65405 0.00001 0.00003 0.00000 0.00003 2.65408 R6 1.84110 0.00001 0.00001 0.00000 0.00001 1.84111 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54016 -0.00001 -0.00004 0.00000 -0.00004 2.54012 R9 2.73564 0.00002 0.00006 0.00000 0.00006 2.73569 R10 2.49453 0.00000 0.00001 0.00000 0.00001 2.49454 R11 2.56891 0.00003 0.00006 0.00000 0.00007 2.56897 R12 2.49735 -0.00002 -0.00003 0.00000 -0.00003 2.49731 R13 2.46223 -0.00001 0.00000 0.00000 0.00000 2.46223 R14 2.60721 -0.00002 -0.00005 0.00000 -0.00005 2.60716 R15 2.19180 0.00002 0.00001 0.00000 0.00001 2.19182 R16 2.04247 0.00001 0.00002 0.00000 0.00002 2.04249 R17 2.04186 -0.00002 -0.00005 0.00000 -0.00005 2.04180 R18 2.93574 0.00002 0.00006 0.00000 0.00006 2.93579 R19 2.06052 -0.00001 -0.00003 0.00000 -0.00003 2.06049 R20 2.06041 -0.00001 -0.00002 0.00000 -0.00002 2.06039 R21 2.95517 0.00002 0.00006 0.00000 0.00005 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90174 -0.00001 -0.00003 0.00000 -0.00003 2.90171 R24 2.84682 0.00000 0.00001 0.00000 0.00001 2.84684 R25 2.06380 0.00000 -0.00001 0.00000 -0.00001 2.06379 R26 2.06363 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06412 -0.00001 -0.00002 0.00000 -0.00002 2.06410 R29 2.58134 0.00000 0.00002 0.00000 0.00002 2.58135 R30 2.04047 0.00001 0.00001 0.00000 0.00001 2.04049 R31 2.78678 -0.00002 -0.00005 0.00000 -0.00005 2.78673 R32 2.71261 -0.00001 -0.00003 0.00000 -0.00003 2.71258 R33 2.64610 -0.00001 -0.00001 0.00000 -0.00001 2.64609 R34 2.64538 -0.00001 -0.00002 0.00000 -0.00003 2.64536 R35 2.61840 0.00001 0.00001 0.00000 0.00001 2.61841 R36 2.04922 0.00000 -0.00001 0.00000 -0.00001 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04821 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64401 0.00000 -0.00001 0.00000 -0.00001 2.64400 R40 2.61937 0.00001 0.00002 0.00000 0.00002 2.61939 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 -0.00001 -0.00002 0.00000 -0.00002 2.63380 R44 2.63595 0.00000 -0.00001 0.00000 -0.00001 2.63595 R45 2.61786 -0.00001 -0.00001 0.00000 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00001 0.00001 0.00000 0.00001 2.61717 R48 2.62748 -0.00001 -0.00001 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 -0.00001 2.04688 R50 2.61597 0.00000 -0.00001 0.00000 -0.00001 2.61597 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00001 0.00000 0.00001 1.56333 A2 1.86064 0.00000 -0.00002 0.00000 -0.00002 1.86062 A3 1.91275 0.00002 0.00004 0.00000 0.00004 1.91280 A4 2.11299 -0.00001 0.00001 0.00000 0.00001 2.11300 A5 2.25556 -0.00001 -0.00004 0.00000 -0.00004 2.25551 A6 1.78843 -0.00002 -0.00005 0.00000 -0.00005 1.78838 A7 1.78575 -0.00001 -0.00003 0.00000 -0.00003 1.78572 A8 1.95768 -0.00001 -0.00002 0.00000 -0.00002 1.95766 A9 2.00891 0.00001 0.00002 0.00000 0.00002 2.00893 A10 2.12276 0.00000 0.00001 0.00000 0.00001 2.12277 A11 2.15150 -0.00001 -0.00003 0.00000 -0.00003 2.15147 A12 1.92892 0.00001 0.00002 0.00000 0.00002 1.92894 A13 2.14434 0.00000 0.00003 0.00000 0.00003 2.14437 A14 2.20990 -0.00001 -0.00005 0.00000 -0.00005 2.20985 A15 1.95443 0.00002 0.00006 0.00000 0.00006 1.95449 A16 1.90069 -0.00001 -0.00006 0.00000 -0.00006 1.90063 A17 1.86027 0.00000 0.00002 0.00000 0.00003 1.86030 A18 1.93138 -0.00001 -0.00004 0.00000 -0.00004 1.93134 A19 1.91786 0.00000 0.00001 0.00000 0.00002 1.91788 A20 1.89709 0.00000 0.00000 0.00000 -0.00001 1.89708 A21 1.91357 -0.00001 -0.00004 0.00000 -0.00004 1.91353 A22 1.92945 0.00001 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91496 0.00001 0.00005 0.00000 0.00004 1.91500 A25 1.90810 0.00001 0.00000 0.00000 0.00000 1.90810 A26 1.92755 -0.00001 -0.00001 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00001 0.00000 0.00001 1.94413 A28 1.92661 0.00001 0.00002 0.00000 0.00002 1.92663 A29 1.88489 0.00000 0.00001 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00001 -0.00001 0.00000 1.91483 A31 1.90225 0.00000 -0.00003 0.00000 -0.00003 1.90222 A32 1.88997 0.00000 -0.00002 0.00000 -0.00002 1.88995 A33 1.92281 0.00000 0.00005 0.00000 0.00005 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92882 -0.00001 -0.00005 0.00000 -0.00005 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00001 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00001 0.00000 0.00001 2.14640 A41 2.15193 0.00000 -0.00001 0.00000 -0.00001 2.15192 A42 1.92598 -0.00001 -0.00003 0.00000 -0.00003 1.92595 A43 2.10974 0.00000 -0.00001 0.00000 -0.00001 2.10973 A44 2.24725 0.00001 0.00004 0.00000 0.00004 2.24729 A45 1.99291 0.00001 0.00004 0.00000 0.00004 1.99295 A46 2.08177 -0.00001 -0.00002 0.00000 -0.00002 2.08175 A47 2.20845 0.00000 -0.00002 0.00000 -0.00002 2.20844 A48 2.11335 0.00000 0.00001 0.00000 0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 -0.00001 0.00000 -0.00001 2.07939 A51 2.10630 0.00000 0.00001 0.00000 0.00001 2.10630 A52 2.10027 0.00000 0.00002 0.00000 0.00001 2.10029 A53 2.07647 0.00000 -0.00002 0.00000 -0.00002 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09189 -0.00001 -0.00004 0.00000 -0.00003 2.09185 A58 2.09281 0.00001 0.00005 0.00000 0.00004 2.09285 A59 2.09849 0.00000 -0.00001 0.00000 -0.00001 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09571 0.00000 0.00001 0.00000 0.00001 2.09572 A62 2.09959 0.00000 -0.00002 0.00000 -0.00002 2.09958 A63 2.10633 0.00000 0.00001 0.00000 0.00001 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09927 -0.00001 -0.00002 0.00000 -0.00002 2.09924 A67 2.13974 0.00001 0.00002 0.00000 0.00002 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08885 0.00000 -0.00001 0.00000 -0.00001 2.08884 A71 2.10129 0.00000 0.00001 0.00000 0.00001 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 -0.00001 0.00000 -0.00001 2.06200 A76 2.10255 0.00000 0.00001 0.00000 0.00001 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 -0.00001 0.00000 -0.00001 2.11828 A80 2.08326 0.00000 0.00002 0.00000 0.00001 2.08327 A81 2.08375 0.00000 0.00001 0.00000 0.00001 2.08377 A82 2.05172 -0.00001 -0.00002 0.00000 -0.00002 2.05169 A83 2.14767 0.00000 0.00001 0.00000 0.00001 2.14768 A84 3.14146 0.00000 0.00004 0.00000 0.00004 3.14150 A85 3.14194 0.00000 -0.00006 0.00000 -0.00005 3.14189 D1 0.00020 0.00000 0.00006 0.00000 0.00006 0.00025 D2 3.12758 0.00000 0.00004 -0.00001 0.00003 3.12761 D3 0.00812 0.00000 -0.00005 0.00000 -0.00004 0.00807 D4 -3.11308 0.00000 -0.00001 0.00001 -0.00001 -3.11309 D5 1.26465 0.00000 -0.00017 0.00001 -0.00016 1.26449 D6 -0.84875 -0.00001 -0.00020 0.00001 -0.00019 -0.84894 D7 -2.94979 0.00000 -0.00019 0.00001 -0.00019 -2.94998 D8 0.00519 -0.00001 -0.00011 0.00000 -0.00011 0.00508 D9 3.08661 0.00000 0.00006 -0.00001 0.00005 3.08666 D10 -0.00618 0.00000 0.00010 0.00000 0.00010 -0.00608 D11 -3.14028 0.00000 0.00014 0.00000 0.00014 -3.14014 D12 -3.08122 0.00000 -0.00009 0.00001 -0.00009 -3.08131 D13 0.06787 0.00000 -0.00005 0.00001 -0.00004 0.06782 D14 -1.58254 0.00000 -0.00004 0.00001 -0.00003 -1.58258 D15 2.55897 0.00000 0.00000 0.00002 0.00002 2.55899 D16 0.51525 0.00000 0.00002 0.00002 0.00004 0.51529 D17 1.48584 0.00000 0.00017 0.00000 0.00017 1.48601 D18 -0.65583 0.00000 0.00021 0.00001 0.00022 -0.65561 D19 -2.69955 0.00001 0.00023 0.00001 0.00024 -2.69931 D20 -0.00271 0.00001 0.00010 0.00000 0.00009 -0.00262 D21 3.13199 0.00000 0.00001 0.00000 0.00000 3.13199 D22 -0.00081 0.00000 -0.00004 0.00000 -0.00004 -0.00085 D23 -3.13539 0.00000 0.00005 0.00000 0.00005 -3.13534 D24 0.00415 0.00000 -0.00004 0.00000 -0.00004 0.00412 D25 3.13790 0.00000 -0.00008 0.00000 -0.00008 3.13782 D26 -0.00847 0.00000 -0.00005 0.00000 -0.00005 -0.00852 D27 -3.13580 0.00000 -0.00003 0.00000 -0.00003 -3.13583 D28 0.01514 0.00000 0.00001 0.00000 0.00002 0.01515 D29 -3.13647 0.00000 0.00017 -0.00001 0.00016 -3.13631 D30 0.95245 0.00000 0.00028 0.00000 0.00029 0.95274 D31 3.07458 0.00001 0.00029 0.00000 0.00029 3.07487 D32 -1.09232 0.00000 0.00031 0.00000 0.00031 -1.09200 D33 3.07660 0.00000 0.00022 0.00000 0.00022 3.07682 D34 -1.08446 0.00000 0.00023 0.00000 0.00023 -1.08423 D35 1.03183 0.00000 0.00025 0.00000 0.00025 1.03208 D36 -1.11141 0.00000 0.00020 0.00000 0.00020 -1.11121 D37 1.01071 0.00000 0.00021 0.00000 0.00021 1.01092 D38 3.12700 0.00000 0.00023 0.00000 0.00023 3.12723 D39 -1.04232 0.00000 -0.00001 0.00000 -0.00001 -1.04233 D40 1.08944 0.00000 0.00003 0.00000 0.00002 1.08946 D41 -3.13061 0.00000 0.00001 0.00000 0.00001 -3.13060 D42 3.12829 0.00000 0.00001 0.00000 0.00001 3.12830 D43 -1.02314 0.00000 0.00004 0.00000 0.00004 -1.02310 D44 1.04000 0.00000 0.00003 0.00000 0.00003 1.04003 D45 1.02374 0.00000 -0.00001 0.00000 -0.00001 1.02373 D46 -3.12769 0.00000 0.00002 0.00000 0.00002 -3.12767 D47 -1.06455 0.00000 0.00001 0.00000 0.00001 -1.06454 D48 -0.02870 0.00000 -0.00009 -0.00001 -0.00010 -0.02880 D49 -3.13855 0.00000 0.00005 0.00000 0.00005 -3.13850 D50 2.04359 -0.00001 -0.00014 -0.00001 -0.00015 2.04344 D51 -1.06626 -0.00001 0.00000 0.00000 0.00000 -1.06626 D52 -2.13095 0.00000 -0.00009 -0.00001 -0.00010 -2.13105 D53 1.04238 0.00000 0.00006 0.00000 0.00005 1.04243 D54 1.00678 0.00000 0.00027 -0.00001 0.00026 1.00705 D55 3.10321 0.00000 0.00031 -0.00001 0.00030 3.10351 D56 -1.08943 0.00000 0.00027 -0.00001 0.00027 -1.08917 D57 -1.13176 0.00000 0.00024 -0.00001 0.00022 -1.13154 D58 0.96466 0.00000 0.00027 -0.00001 0.00026 0.96493 D59 3.05520 0.00000 0.00024 -0.00001 0.00023 3.05543 D60 3.08475 0.00000 0.00027 -0.00001 0.00026 3.08501 D61 -1.10200 0.00000 0.00031 -0.00001 0.00030 -1.10171 D62 0.98853 0.00000 0.00027 -0.00001 0.00026 0.98880 D63 2.36962 0.00000 0.00005 -0.00001 0.00003 2.36965 D64 -0.78754 0.00000 0.00002 -0.00002 0.00001 -0.78753 D65 -1.76466 0.00000 0.00008 -0.00001 0.00007 -1.76459 D66 1.36137 0.00000 0.00006 -0.00001 0.00004 1.36141 D67 0.30960 0.00000 0.00004 -0.00001 0.00003 0.30963 D68 -2.84756 0.00000 0.00002 -0.00001 0.00000 -2.84756 D69 -0.01469 0.00000 0.00003 0.00000 0.00003 -0.01466 D70 3.13778 0.00000 -0.00014 0.00001 -0.00013 3.13765 D71 3.10446 0.00000 -0.00001 -0.00001 -0.00001 3.10444 D72 -0.02626 0.00000 -0.00018 0.00001 -0.00017 -0.02643 D73 2.83192 0.00000 0.00005 -0.00001 0.00004 2.83196 D74 -0.30762 0.00000 0.00022 -0.00002 0.00020 -0.30743 D75 -0.32105 0.00000 0.00023 -0.00003 0.00020 -0.32084 D76 2.82260 0.00000 0.00040 -0.00004 0.00036 2.82296 D77 3.13234 0.00001 0.00025 -0.00001 0.00024 3.13258 D78 -0.02776 0.00000 0.00023 -0.00001 0.00022 -0.02755 D79 -0.01129 0.00000 0.00009 0.00000 0.00008 -0.01121 D80 3.11179 0.00000 0.00007 0.00000 0.00006 3.11185 D81 -3.13605 0.00000 -0.00018 0.00001 -0.00016 -3.13622 D82 -0.00096 0.00000 -0.00020 0.00001 -0.00019 -0.00115 D83 0.00755 0.00000 -0.00002 0.00001 -0.00001 0.00754 D84 -3.14054 0.00000 -0.00004 0.00000 -0.00004 -3.14057 D85 0.00737 0.00000 -0.00009 0.00000 -0.00009 0.00728 D86 3.13932 0.00000 -0.00011 0.00000 -0.00011 3.13921 D87 -3.11596 0.00000 -0.00007 0.00000 -0.00007 -3.11603 D88 0.01599 0.00000 -0.00009 0.00000 -0.00009 0.01590 D89 3.13795 0.00000 0.00002 0.00000 0.00002 3.13798 D90 0.00038 0.00000 0.00002 0.00000 0.00002 0.00040 D91 0.00599 0.00000 0.00004 0.00000 0.00004 0.00603 D92 -3.13159 0.00000 0.00004 0.00000 0.00004 -3.13155 D93 3.14155 0.00000 0.00005 0.00000 0.00005 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00406 0.00000 0.00005 0.00000 0.00005 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 0.00004 0.00000 -0.00005 0.00000 -0.00006 -0.00002 D98 -3.13504 0.00000 -0.00003 0.00000 -0.00003 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 -0.00001 3.13840 D100 0.00333 0.00000 0.00002 0.00000 0.00002 0.00335 D101 -3.11005 0.00001 0.00039 0.00001 0.00040 -3.10965 D102 0.02693 0.00000 0.00028 0.00000 0.00028 0.02721 D103 0.00150 0.00001 0.00026 0.00000 0.00026 0.00176 D104 3.13848 0.00000 0.00014 0.00000 0.00014 3.13862 D105 -0.02185 0.00000 -0.00028 0.00000 -0.00028 -0.02213 D106 3.10919 -0.00001 -0.00047 -0.00001 -0.00048 3.10872 D107 -3.13266 0.00000 -0.00014 0.00001 -0.00013 -3.13279 D108 -0.00161 -0.00001 -0.00033 0.00000 -0.00033 -0.00194 D109 3.13927 0.00000 -0.00011 0.00000 -0.00011 3.13916 D110 -0.00043 0.00000 -0.00001 0.00000 -0.00001 -0.00043 D111 0.00233 0.00000 0.00001 0.00000 0.00001 0.00234 D112 -3.13737 0.00000 0.00010 0.00000 0.00011 -3.13726 D113 -3.14034 0.00000 -0.00009 0.00000 -0.00009 -3.14042 D114 0.00069 0.00000 -0.00006 0.00000 -0.00006 0.00063 D115 -0.00065 0.00000 -0.00018 0.00000 -0.00018 -0.00083 D116 3.14038 0.00000 -0.00016 0.00000 -0.00016 3.14022 D117 0.00057 0.00000 0.00012 0.00000 0.00012 0.00069 D118 3.14114 0.00000 0.00002 0.00000 0.00002 3.14116 D119 -3.14045 0.00000 0.00009 0.00000 0.00009 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 -0.00001 0.00011 D121 3.13180 0.00000 -0.00004 -0.00001 -0.00005 3.13175 D122 0.00057 0.00000 0.00014 0.00000 0.00014 0.00071 D123 -0.00878 0.00000 0.00005 -0.00001 0.00004 -0.00874 D124 -3.14001 0.00000 0.00023 0.00000 0.00024 -3.13978 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001945 0.000006 NO RMS Displacement 0.000413 0.000004 NO Predicted change in Energy=-3.031790D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992885 7.927754 6.677306 2 9 0 -2.006966 10.812330 2.835614 3 9 0 2.412157 9.469371 -0.000012 4 8 0 1.072996 8.393454 4.471313 5 7 0 1.117203 11.169803 5.084383 6 7 0 2.151823 10.906685 5.914567 7 7 0 2.699459 12.551078 4.462205 8 7 0 -0.511387 7.358193 6.486254 9 7 0 3.789772 4.281693 11.978513 10 6 0 3.071477 11.759533 5.502945 11 6 0 1.463866 12.145473 4.227241 12 6 0 -0.104896 10.396178 5.145332 13 6 0 -0.064471 9.169040 4.193477 14 6 0 -1.365190 8.319473 4.372202 15 6 0 -1.373765 7.104262 3.433587 16 6 0 -1.499387 7.859343 5.800402 17 6 0 -2.209251 7.235700 8.040586 18 6 0 -0.890943 7.007114 7.765360 19 6 0 2.997825 4.744085 11.268378 20 6 0 0.109681 6.428949 8.681408 21 6 0 -0.108371 6.398444 10.064239 22 6 0 0.832841 5.843556 10.916361 23 6 0 2.017491 5.316058 10.389594 24 6 0 2.251234 5.348789 9.010501 25 6 0 1.300560 5.902508 8.167326 26 6 0 0.062506 9.652370 2.751391 27 6 0 1.188047 9.325428 1.997202 28 6 0 1.313352 9.799622 0.701627 29 6 0 0.353050 10.600193 0.105821 30 6 0 -0.775508 10.932517 0.846843 31 6 0 -0.899205 10.457715 2.141285 32 1 0 4.042600 11.816901 5.973943 33 1 0 0.794288 12.524872 3.468854 34 1 0 0.904599 7.946467 5.320462 35 1 0 -2.219782 8.957069 4.135876 36 1 0 -2.757768 7.022094 8.945806 37 1 0 -1.011517 6.825609 10.485873 38 1 0 0.658273 5.825413 11.985918 39 1 0 3.169918 4.940243 8.605378 40 1 0 1.475356 5.924160 7.098168 41 1 0 1.961346 8.705408 2.430236 42 1 0 0.485571 10.953707 -0.909415 43 1 0 -1.558825 11.555780 0.432497 44 1 0 -0.946258 11.045165 4.900739 45 1 0 -0.210253 10.061496 6.177646 46 1 0 -0.494601 6.482330 3.614718 47 1 0 -2.270381 6.502921 3.600000 48 1 0 -1.365043 7.426664 2.390012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904223 0.000000 3 F 8.727980 5.419683 0.000000 4 O 4.649159 4.244130 4.789958 0.000000 5 N 5.471847 3.865900 5.515383 2.843576 0.000000 6 N 5.993648 5.175363 6.092281 3.092439 1.352359 7 N 7.660586 5.274418 5.430547 4.464448 2.190561 8 N 2.553182 5.243567 7.421309 2.764421 4.375605 9 N 9.348850 12.642942 13.126115 8.980284 10.105331 10 C 7.268985 5.813986 5.996839 4.048293 2.083785 11 C 6.607163 3.969958 5.092195 3.780211 1.344172 12 C 4.096406 3.020902 5.802508 2.419223 1.447666 13 C 4.035568 2.884004 4.879471 1.404478 2.488598 14 C 2.848919 2.997885 5.891254 2.441322 3.846279 15 C 3.717715 3.808974 5.631745 2.953901 5.045659 16 C 1.733256 4.215179 7.178940 2.944301 4.279997 17 C 1.718009 6.318618 9.539283 4.985304 5.939832 18 C 2.539606 6.326734 8.790574 4.077958 5.343058 19 C 8.191600 11.531828 12.233069 7.951287 9.114186 20 C 3.986070 7.607071 9.482226 4.744698 6.035676 21 C 4.704310 8.679866 10.820019 6.054463 7.004775 22 C 6.078623 9.902105 11.610684 6.935294 7.903274 23 C 6.760614 10.171916 11.195967 6.737098 7.951233 24 C 6.292507 9.279643 9.909311 5.591284 7.112287 25 C 4.975485 7.967009 8.981290 4.462859 6.105944 26 C 5.265218 2.373882 3.622785 2.358832 2.976212 27 C 6.429390 3.622419 2.346920 2.646325 3.596863 28 C 7.599757 4.074799 1.344893 4.030584 4.596131 29 C 7.843572 3.614754 2.351570 4.944243 5.068971 30 C 6.923847 2.342252 3.608209 4.795893 4.647086 31 C 5.599972 1.354614 4.065353 3.685076 3.637966 32 H 8.069587 6.888797 6.622491 4.774561 3.125380 33 H 6.765378 3.343773 4.897613 4.260424 2.133171 34 H 4.126955 4.781721 5.735801 0.974274 3.238955 35 H 2.848867 2.275514 6.230802 3.357465 4.114769 36 H 2.453894 7.229387 10.618143 6.047849 6.865092 37 H 4.432350 8.683969 11.343051 6.555781 7.251177 38 H 6.777326 10.756435 12.649785 7.952114 8.740955 39 H 7.114972 9.724799 9.753971 5.780332 7.444358 40 H 4.914946 7.361395 7.989386 3.627626 5.630308 41 H 6.571663 4.511203 2.587079 2.247771 3.718913 42 H 8.877746 4.500885 2.596536 5.987670 6.030859 43 H 7.363202 2.555097 4.506536 5.765312 5.380534 44 H 4.130753 2.333250 6.146499 3.360561 2.075363 45 H 3.541971 3.867959 6.737293 2.709367 2.045900 46 H 4.208339 4.652220 5.517058 2.616010 5.170128 47 H 3.467272 4.384595 6.609544 3.938460 5.954738 48 H 4.613226 3.474674 4.914480 3.348214 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473400 6.432135 0.000000 9 N 9.129340 11.227929 7.624285 0.000000 10 C 1.320055 1.359441 5.759827 9.918015 0.000000 11 C 2.203395 1.321520 5.650028 11.284108 2.088249 12 C 2.438262 3.602036 3.345544 9.962315 3.475050 13 C 3.300533 4.376037 2.955627 9.967354 4.273117 14 C 4.630544 5.868216 2.474319 10.036596 5.726833 15 C 5.748344 6.878736 3.182287 10.375200 6.761211 16 C 4.757170 6.436882 1.302954 8.885034 6.016042 17 C 6.084000 8.071771 2.305145 7.760264 7.402079 18 C 5.281147 7.384940 1.379649 6.862046 6.588230 19 C 8.207110 10.361571 6.482040 1.159860 9.080868 20 C 5.645872 7.873314 2.463315 5.387456 6.876772 21 C 6.530888 8.781890 3.726328 4.831210 7.723867 22 C 7.238296 9.493747 4.871029 3.508706 8.325584 23 C 7.162334 9.377874 5.079527 2.595295 8.155280 24 C 6.362775 8.529998 4.247540 3.509258 7.353461 25 C 5.553500 7.738754 2.868479 4.832014 6.673815 26 C 3.993023 4.275852 4.420611 11.308247 4.589672 27 C 4.333011 4.331907 5.187453 11.481933 4.665019 28 C 5.394753 4.861455 6.538513 12.796419 5.475847 29 C 6.088600 5.318803 7.208865 13.881474 6.153280 30 C 5.852500 5.269344 6.681954 13.747338 6.096108 31 C 4.873192 4.766469 5.351280 12.526005 5.363003 32 H 2.099299 2.151371 6.393852 9.638368 1.080838 33 H 3.231554 2.148746 6.124056 12.220361 3.147834 34 H 3.266714 5.016031 1.926176 8.129233 4.389548 35 H 5.106434 6.101010 3.316519 10.930729 6.141669 36 H 6.955757 8.969597 3.347924 7.718639 8.262973 37 H 6.896284 9.101478 4.065800 5.634878 8.114433 38 H 8.056756 10.295982 5.827848 3.491334 9.114070 39 H 6.623852 8.678249 4.887655 3.492269 7.492496 40 H 5.165663 7.236212 2.525477 5.645528 6.256510 41 H 4.125829 4.411676 4.937679 10.680917 4.472316 42 H 7.024623 6.025545 8.283572 14.883957 6.960935 43 H 6.651565 5.946609 7.440755 14.657091 6.869546 44 H 3.262688 3.968796 4.036922 10.875175 4.124945 45 H 2.522490 4.196091 2.737475 9.113527 3.756102 46 H 5.645155 6.910133 3.002188 9.651514 6.643130 47 H 6.656293 7.875462 3.486547 10.576331 7.732309 48 H 6.074651 6.861034 4.184808 11.331474 6.938791 11 12 13 14 15 11 C 0.000000 12 C 2.522685 0.000000 13 C 3.346058 1.553554 0.000000 14 C 4.760551 2.549270 1.563834 0.000000 15 C 5.839165 3.921328 2.560272 1.535516 0.000000 16 C 5.443034 2.968039 2.521210 1.506481 2.487517 17 C 7.220752 4.774874 4.810211 3.917147 4.683989 18 C 6.668294 4.355246 4.256210 3.668885 4.359680 19 C 10.330111 8.891835 8.888876 8.909352 9.277133 20 C 7.372385 5.318720 5.261174 4.931387 5.495115 21 C 8.340913 6.338576 6.491840 6.137527 6.787117 22 C 9.211768 7.410161 7.553885 7.333998 7.902557 23 C 9.215314 7.603580 7.587615 7.528083 7.942564 24 C 8.348319 6.779898 6.569667 6.589181 6.879264 25 C 7.384142 5.594714 5.322125 5.229810 5.568169 26 C 3.218308 2.512415 1.526218 2.538101 3.003518 27 C 3.605801 3.567763 2.533156 3.629268 3.682344 28 C 4.237407 4.702533 3.806448 4.778969 4.684994 29 C 4.539592 5.064386 4.351029 5.133813 5.126153 30 C 4.232393 4.383422 3.849075 4.427627 4.658829 31 C 3.575450 3.107895 2.562997 3.125094 3.625038 32 H 3.131901 4.461701 5.200890 6.636398 7.615733 33 H 1.080476 2.854899 3.538948 4.812979 5.838211 34 H 4.374879 2.655341 1.924546 2.488027 3.075801 35 H 4.872733 2.750051 2.166475 1.092111 2.154496 36 H 8.144696 5.732868 5.869230 4.953819 5.683906 37 H 8.578983 6.487858 6.781063 6.303466 7.067079 38 H 10.039382 8.262441 8.510249 8.263377 8.882961 39 H 8.601979 7.243173 6.914396 7.064431 7.216333 40 H 6.851795 5.129299 4.619258 4.608375 4.789497 41 H 3.912896 3.807861 2.725419 3.871178 3.833190 42 H 5.363077 6.108965 5.433883 6.185465 6.094015 43 H 4.887175 5.066498 4.698360 5.102201 5.371853 44 H 2.733674 1.090367 2.190346 2.807892 4.226821 45 H 3.309035 1.090314 2.180518 2.761912 4.198673 46 H 6.023451 4.220528 2.781795 2.169516 1.092033 47 H 6.795323 4.715382 3.510903 2.171526 1.092348 48 H 5.800456 4.242379 2.824863 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734890 6.613655 5.702189 0.000000 20 C 3.596571 2.537508 1.474675 4.227595 0.000000 21 C 4.716934 3.034777 2.503547 3.719584 1.400250 22 C 5.972916 4.411629 3.775461 2.453550 2.420880 23 C 6.316439 5.202712 4.266763 1.435434 2.792161 24 C 5.538481 4.939341 3.764797 2.453789 2.421012 25 C 4.155867 3.756626 2.486849 3.720105 1.399862 26 C 3.866642 6.243136 5.748593 10.258968 6.749649 27 C 4.882216 7.240931 6.555030 10.498510 7.364174 28 C 6.137889 8.534796 7.909066 11.834363 8.745694 29 C 6.585745 8.991423 8.551390 12.879888 9.539350 30 C 5.874193 8.214134 7.955374 12.694217 9.079983 31 C 4.527791 6.848310 6.598252 11.451474 7.747387 32 H 6.812195 8.021475 7.119204 8.896478 7.199183 33 H 5.697738 7.609029 7.193442 11.235159 8.049825 34 H 2.452974 4.195274 3.175512 7.072097 3.772361 35 H 2.120051 4.267315 4.329121 9.790059 5.699092 36 H 3.489711 1.079779 2.208781 6.611394 2.940067 37 H 4.822889 2.753574 2.729226 4.584744 2.161138 38 H 6.859517 5.077130 4.648612 2.675377 3.403673 39 H 6.179923 5.875676 4.633377 2.675755 3.403980 40 H 3.778654 4.023011 2.686504 4.593598 2.150937 41 H 4.904133 7.143525 6.283574 9.740592 6.905656 42 H 7.650933 10.059232 9.629231 13.898542 10.611249 43 H 6.517790 8.773207 8.654900 13.585970 9.854585 44 H 3.356309 5.095666 4.951259 9.788066 6.059531 45 H 2.579469 3.930860 3.509048 8.030080 4.423412 46 H 2.771817 4.805819 4.202417 8.590521 5.102877 47 H 2.697421 4.501056 4.416705 9.468449 5.611673 48 H 3.440352 5.716480 5.412500 10.249695 6.538494 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789243 2.426713 1.399144 0.000000 25 C 2.414398 2.789163 2.407569 1.386120 0.000000 26 C 8.005934 9.042522 8.998205 7.904922 6.702730 27 C 8.678999 9.581283 9.337840 8.132058 7.056873 28 C 10.062197 10.964585 10.698358 9.472429 8.421657 29 C 10.818396 11.820472 11.681114 10.510645 9.378373 30 C 10.293847 11.396469 11.419700 10.343331 9.121431 31 C 8.937355 10.064413 10.147825 9.122089 7.867785 32 H 7.957434 8.391119 8.115417 7.366556 6.878208 33 H 9.046934 10.005340 10.067763 9.183066 8.135579 34 H 5.091749 5.978417 5.818391 4.709325 3.526923 35 H 6.793387 8.061479 8.385727 7.534695 6.162446 36 H 2.942642 4.261985 5.272398 5.281499 4.281300 37 H 1.084397 2.133402 3.385690 3.873404 3.401981 38 H 2.146847 1.083861 2.157583 3.408490 3.872999 39 H 3.873216 3.408599 2.157024 1.083981 2.147637 40 H 3.395691 3.872715 3.390749 2.142441 1.083569 41 H 8.239164 9.026519 8.651140 7.392619 6.419275 42 H 11.896397 12.887327 12.719963 11.529848 10.419502 43 H 11.021452 12.176246 12.282831 11.252797 9.998157 44 H 6.996843 8.149211 8.469593 7.717694 6.493512 45 H 5.341717 6.429189 6.724769 6.024416 4.851655 46 H 6.461620 7.448767 7.319135 6.159464 4.927985 47 H 6.817008 7.974578 8.117455 7.144966 5.828600 48 H 7.844121 8.946259 8.938093 7.824698 6.542618 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825213 2.428903 1.384947 0.000000 30 C 2.443020 2.785967 2.380730 1.390394 0.000000 31 C 1.394883 2.378961 2.720498 2.394067 1.384311 32 H 5.559783 5.492757 6.270209 7.037614 7.091083 33 H 3.049840 3.543620 3.918412 3.899880 3.445983 34 H 3.196772 3.609146 4.993486 5.876985 5.634938 35 H 2.758456 4.040163 4.998700 5.055756 4.099519 36 H 7.296785 8.316123 9.604956 10.031217 9.209450 37 H 8.304595 9.118372 10.487194 11.129016 10.480138 38 H 10.013841 10.597414 11.981597 12.807356 12.337634 39 H 8.131993 8.174695 9.462012 10.593028 10.567336 40 H 5.898318 6.137672 7.480721 8.486328 8.320402 41 H 2.146036 1.081634 2.145993 3.402900 3.867495 42 H 3.908192 3.404877 2.147694 1.083161 2.162223 43 H 3.410126 3.868860 3.377265 2.162205 1.083386 44 H 2.752668 3.992904 4.928464 4.987729 4.059054 45 H 3.461359 4.469133 5.690056 6.121647 5.430990 46 H 3.332394 3.678432 4.770662 5.476099 5.248257 47 H 4.010177 4.743019 5.666740 5.989934 5.425480 48 H 2.668756 3.205912 3.956687 4.270908 3.875555 31 32 33 34 35 31 C 0.000000 32 H 6.399851 0.000000 33 H 2.983873 4.162719 0.000000 34 H 4.434777 5.025370 4.939880 0.000000 35 H 2.823872 7.125627 4.717919 3.490891 0.000000 36 H 7.845971 8.835562 8.537838 5.235506 5.212388 37 H 9.101481 8.415141 9.218519 5.622214 6.806283 38 H 10.990939 9.137583 10.837048 6.999131 8.928248 39 H 9.422566 7.414475 9.463302 4.995970 8.072187 40 H 7.124770 6.525260 7.563410 2.752404 5.623856 41 H 3.367020 5.154694 4.126627 3.169561 4.522651 42 H 3.386795 7.796036 4.661877 6.930400 6.063040 43 H 2.135603 7.883640 3.961786 6.556509 4.572218 44 H 2.821684 5.161013 2.696169 3.633700 2.562620 45 H 4.113862 4.605399 3.796693 2.539883 3.070308 46 H 4.258919 7.389843 6.180195 2.647833 3.061403 47 H 4.432647 8.586484 6.758201 3.888999 2.512482 48 H 3.076709 7.833349 5.640774 3.742861 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336623 0.000000 38 H 4.726908 2.457381 0.000000 39 H 6.291857 4.957344 4.303480 0.000000 40 H 4.747480 4.298103 4.956559 2.472108 0.000000 41 H 8.219261 8.790042 10.064960 7.332768 5.455375 42 H 11.095143 12.212086 13.878718 11.571462 9.507754 43 H 9.719476 11.124048 13.085647 11.529194 9.238645 44 H 5.985753 7.000188 8.945395 8.242411 6.075986 45 H 4.836374 5.447367 7.241184 6.598990 4.561380 46 H 5.816681 6.899117 8.475709 6.380707 4.040632 47 H 5.393026 7.007433 8.908403 7.555966 5.157779 48 H 6.714298 8.125836 9.936761 8.085724 5.700186 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475714 5.984679 4.538849 0.000000 45 H 4.538491 7.176813 6.087551 1.771949 0.000000 46 H 3.518060 6.435971 6.082680 4.762069 4.411335 47 H 4.911905 6.909383 6.005894 4.906853 4.853024 48 H 3.563940 5.172139 4.573731 4.424103 4.756265 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319107 0.0729724 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 3126.4750014901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4325452073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000451 -0.000176 0.000198 Rot= 1.000000 0.000007 0.000004 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3671 3559. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000383 0.000001926 0.000000865 2 9 0.000000858 0.000001199 0.000001061 3 9 -0.000001740 -0.000000516 -0.000000620 4 8 -0.000000181 -0.000000540 -0.000000089 5 7 0.000001622 -0.000001167 0.000000215 6 7 0.000001803 -0.000000993 -0.000000115 7 7 0.000002367 -0.000001639 0.000000786 8 7 0.000000205 0.000000299 0.000000669 9 7 -0.000000413 -0.000002764 -0.000002417 10 6 0.000001684 -0.000001752 -0.000001405 11 6 0.000002414 -0.000000042 -0.000000198 12 6 0.000000870 0.000000256 0.000000016 13 6 0.000000344 0.000000537 0.000000577 14 6 -0.000000908 0.000000931 0.000001266 15 6 -0.000001522 0.000001646 0.000000291 16 6 -0.000000998 0.000001775 0.000000853 17 6 0.000000249 0.000001970 0.000000198 18 6 -0.000000148 -0.000000213 0.000000355 19 6 0.000000425 -0.000003022 -0.000000415 20 6 -0.000000171 -0.000000269 0.000000397 21 6 0.000000527 -0.000000375 0.000000167 22 6 0.000000165 -0.000000897 -0.000000882 23 6 -0.000000170 -0.000001562 -0.000001995 24 6 -0.000000563 -0.000001220 -0.000001613 25 6 0.000000482 -0.000001867 -0.000000795 26 6 -0.000001064 0.000000762 0.000000442 27 6 -0.000000486 -0.000000321 -0.000000453 28 6 -0.000000446 -0.000000148 0.000000022 29 6 -0.000001115 0.000000659 0.000000013 30 6 -0.000000417 0.000001261 0.000001217 31 6 -0.000000398 0.000002090 0.000001312 32 1 0.000002031 -0.000002449 -0.000001183 33 1 0.000001304 0.000000088 -0.000000166 34 1 -0.000000731 0.000000064 -0.000000616 35 1 -0.000000510 0.000001750 0.000000992 36 1 0.000000598 0.000001504 0.000000988 37 1 0.000000886 0.000000053 0.000000430 38 1 0.000000701 -0.000001112 -0.000000160 39 1 -0.000000942 -0.000002311 -0.000001755 40 1 -0.000000900 -0.000001054 -0.000000863 41 1 -0.000001085 -0.000000609 -0.000000727 42 1 -0.000000984 0.000000826 0.000000091 43 1 -0.000000006 0.000001865 0.000001228 44 1 0.000001200 0.000001120 0.000000869 45 1 0.000001612 0.000000196 0.000000415 46 1 -0.000002177 0.000000809 0.000000025 47 1 -0.000001992 0.000001926 0.000000682 48 1 -0.000001900 0.000001329 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003022 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001290 RMS 0.000000272 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 DE= -3.01D-08 DEPred=-3.03D-08 R= 9.94D-01 Trust test= 9.94D-01 RLast= 1.77D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00010 0.00285 0.00466 0.00511 Eigenvalues --- 0.00611 0.00677 0.00774 0.01145 0.01309 Eigenvalues --- 0.01545 0.01609 0.01796 0.01948 0.01989 Eigenvalues --- 0.02038 0.02091 0.02114 0.02152 0.02167 Eigenvalues --- 0.02185 0.02222 0.02233 0.02242 0.02263 Eigenvalues --- 0.02267 0.02294 0.02378 0.02441 0.02487 Eigenvalues --- 0.02582 0.02841 0.03247 0.03433 0.04303 Eigenvalues --- 0.04764 0.04908 0.05146 0.05371 0.05462 Eigenvalues --- 0.05643 0.05900 0.06050 0.06437 0.07068 Eigenvalues --- 0.07723 0.08134 0.08591 0.08995 0.11437 Eigenvalues --- 0.11793 0.13482 0.13741 0.14684 0.14880 Eigenvalues --- 0.15242 0.15455 0.15733 0.15842 0.15923 Eigenvalues --- 0.15969 0.15997 0.16020 0.16117 0.16543 Eigenvalues --- 0.16670 0.17346 0.19084 0.20308 0.20581 Eigenvalues --- 0.21116 0.21788 0.21857 0.22322 0.22506 Eigenvalues --- 0.22828 0.23484 0.23706 0.24425 0.24532 Eigenvalues --- 0.24876 0.25013 0.25264 0.25527 0.26627 Eigenvalues --- 0.27786 0.28262 0.29037 0.29711 0.30660 Eigenvalues --- 0.31569 0.33014 0.33388 0.34021 0.34098 Eigenvalues --- 0.34493 0.34561 0.34665 0.34860 0.35144 Eigenvalues --- 0.35393 0.35449 0.35508 0.35572 0.35611 Eigenvalues --- 0.35713 0.35969 0.36114 0.36403 0.37107 Eigenvalues --- 0.37379 0.38342 0.40088 0.41009 0.41950 Eigenvalues --- 0.42653 0.42974 0.44659 0.45327 0.45627 Eigenvalues --- 0.46165 0.46291 0.46957 0.47156 0.47487 Eigenvalues --- 0.48315 0.48640 0.49098 0.49544 0.50719 Eigenvalues --- 0.51104 0.52989 0.53977 0.55204 0.59395 Eigenvalues --- 0.62874 0.66374 1.26839 Eigenvalue 1 is 2.47D-08 Eigenvector: D73 D74 D75 D76 D7 1 0.29618 0.29186 0.27163 0.26731 -0.18642 D105 D65 D5 D63 D49 1 -0.16831 -0.16349 -0.16305 -0.15053 0.14953 Eigenvalue 2 is 9.63D-05 Eigenvector: D17 D54 D32 D55 D6 1 -0.22379 -0.21280 0.20718 -0.19570 -0.19477 D7 D65 D31 D56 D67 1 -0.18758 -0.18158 0.17783 -0.16833 -0.16749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 79 78 RFO step: Lambda=-3.62672653D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.30068 0.00472 -0.29184 -0.01454 1.00098 Iteration 1 RMS(Cart)= 0.00006415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 -0.00001 -0.00001 2.55984 R4 2.54148 0.00000 0.00000 0.00001 0.00001 2.54149 R5 2.65408 0.00000 0.00000 0.00001 0.00001 2.65409 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 -0.00001 -0.00001 2.54011 R9 2.73569 0.00000 0.00000 0.00001 0.00001 2.73571 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00001 0.00001 2.49732 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 -0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00001 0.00001 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 -0.00002 -0.00002 1.86060 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25551 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00892 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00001 0.00000 1.95450 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86030 0.00000 0.00000 -0.00001 -0.00001 1.86028 A18 1.93134 0.00000 0.00000 0.00001 0.00002 1.93135 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89708 0.00000 0.00000 0.00001 0.00001 1.89709 A21 1.91353 0.00000 0.00000 -0.00001 -0.00001 1.91352 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00001 0.00002 1.86966 A24 1.91500 0.00000 0.00000 -0.00001 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00001 0.00001 1.90811 A26 1.92754 0.00000 0.00000 -0.00001 -0.00001 1.92753 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 -0.00001 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00001 0.00001 1.92286 A34 1.92530 0.00000 0.00000 -0.00001 -0.00001 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 -0.00001 -0.00001 2.14639 A41 2.15192 0.00000 0.00000 0.00001 0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00001 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08793 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 -0.00001 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08787 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00001 0.00001 2.09925 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00001 0.00001 2.08885 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00001 0.00001 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 -0.00001 -0.00001 2.11827 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05169 0.00000 0.00000 0.00000 0.00001 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00003 -0.00003 3.14147 A85 3.14189 0.00000 0.00000 0.00002 0.00002 3.14191 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12761 0.00000 0.00000 -0.00002 -0.00002 3.12760 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26449 0.00000 -0.00001 0.00003 0.00002 1.26451 D6 -0.84894 0.00000 -0.00001 0.00005 0.00004 -0.84890 D7 -2.94998 0.00000 -0.00001 0.00005 0.00004 -2.94994 D8 0.00508 0.00000 0.00000 0.00000 -0.00001 0.00507 D9 3.08666 0.00000 0.00001 0.00002 0.00003 3.08669 D10 -0.00608 0.00000 0.00000 0.00002 0.00002 -0.00607 D11 -3.14014 0.00000 0.00000 0.00002 0.00001 -3.14013 D12 -3.08131 0.00000 -0.00001 -0.00001 -0.00002 -3.08132 D13 0.06782 0.00000 -0.00001 -0.00001 -0.00002 0.06780 D14 -1.58258 0.00000 0.00000 0.00000 0.00000 -1.58258 D15 2.55899 0.00000 -0.00001 -0.00001 -0.00002 2.55897 D16 0.51529 0.00000 -0.00001 -0.00002 -0.00003 0.51527 D17 1.48601 0.00000 0.00000 0.00004 0.00004 1.48605 D18 -0.65561 0.00000 0.00000 0.00002 0.00002 -0.65559 D19 -2.69931 0.00000 0.00000 0.00002 0.00001 -2.69929 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00263 D21 3.13199 0.00000 0.00000 0.00001 0.00001 3.13200 D22 -0.00085 0.00000 0.00000 0.00002 0.00002 -0.00083 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 -0.00002 -0.00002 0.00410 D25 3.13782 0.00000 0.00000 -0.00002 -0.00002 3.13780 D26 -0.00852 0.00000 0.00000 0.00001 0.00000 -0.00852 D27 -3.13583 0.00000 0.00000 0.00002 0.00002 -3.13581 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13631 0.00000 0.00001 -0.00002 0.00000 -3.13631 D30 0.95274 0.00000 -0.00001 -0.00002 -0.00003 0.95271 D31 3.07487 0.00000 -0.00001 -0.00003 -0.00004 3.07483 D32 -1.09200 0.00000 -0.00001 -0.00004 -0.00005 -1.09205 D33 3.07682 0.00000 -0.00001 -0.00001 -0.00002 3.07681 D34 -1.08423 0.00000 -0.00001 -0.00002 -0.00003 -1.08426 D35 1.03208 0.00000 -0.00001 -0.00003 -0.00004 1.03204 D36 -1.11121 0.00000 0.00000 0.00000 -0.00001 -1.11122 D37 1.01092 0.00000 0.00000 -0.00002 -0.00002 1.01090 D38 3.12723 0.00000 -0.00001 -0.00002 -0.00003 3.12720 D39 -1.04233 0.00000 0.00000 -0.00003 -0.00004 -1.04236 D40 1.08946 0.00000 0.00000 -0.00003 -0.00003 1.08944 D41 -3.13060 0.00000 0.00000 -0.00002 -0.00002 -3.13062 D42 3.12830 0.00000 0.00000 -0.00002 -0.00002 3.12828 D43 -1.02310 0.00000 0.00000 -0.00001 -0.00001 -1.02311 D44 1.04003 0.00000 0.00000 -0.00001 -0.00001 1.04002 D45 1.02373 0.00000 0.00000 -0.00002 -0.00002 1.02371 D46 -3.12767 0.00000 0.00000 -0.00001 -0.00001 -3.12768 D47 -1.06454 0.00000 0.00000 -0.00001 -0.00001 -1.06455 D48 -0.02880 0.00000 0.00001 0.00001 0.00001 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00001 -3.13850 D50 2.04344 0.00000 0.00001 0.00001 0.00002 2.04346 D51 -1.06626 0.00000 0.00000 0.00000 0.00001 -1.06625 D52 -2.13105 0.00000 0.00001 0.00000 0.00001 -2.13104 D53 1.04243 0.00000 0.00001 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00005 0.00005 1.00710 D55 3.10351 0.00000 0.00000 0.00005 0.00005 3.10356 D56 -1.08917 0.00000 0.00000 0.00004 0.00004 -1.08913 D57 -1.13154 0.00000 0.00000 0.00003 0.00004 -1.13150 D58 0.96493 0.00000 0.00000 0.00003 0.00004 0.96496 D59 3.05543 0.00000 0.00000 0.00002 0.00003 3.05546 D60 3.08501 0.00000 0.00000 0.00003 0.00004 3.08505 D61 -1.10171 0.00000 0.00000 0.00003 0.00004 -1.10167 D62 0.98880 0.00000 0.00000 0.00002 0.00003 0.98883 D63 2.36965 0.00000 0.00002 0.00004 0.00006 2.36972 D64 -0.78753 0.00000 0.00002 0.00002 0.00004 -0.78748 D65 -1.76459 0.00000 0.00002 0.00005 0.00007 -1.76452 D66 1.36141 0.00000 0.00002 0.00004 0.00005 1.36147 D67 0.30963 0.00000 0.00002 0.00005 0.00007 0.30969 D68 -2.84756 0.00000 0.00002 0.00003 0.00005 -2.84751 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13765 0.00000 -0.00001 0.00001 0.00000 3.13765 D71 3.10444 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02643 0.00000 -0.00001 0.00001 0.00000 -0.02643 D73 2.83196 0.00000 0.00001 -0.00003 -0.00002 2.83193 D74 -0.30743 0.00000 0.00001 -0.00003 -0.00002 -0.30745 D75 -0.32084 0.00000 0.00002 -0.00004 -0.00002 -0.32087 D76 2.82296 0.00000 0.00003 -0.00005 -0.00002 2.82293 D77 3.13258 0.00000 0.00001 -0.00001 0.00000 3.13258 D78 -0.02755 0.00000 0.00001 0.00001 0.00002 -0.02753 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11185 0.00000 0.00000 0.00001 0.00002 3.11187 D81 -3.13622 0.00000 -0.00001 0.00000 -0.00001 -3.13623 D82 -0.00115 0.00000 -0.00001 0.00000 -0.00001 -0.00115 D83 0.00754 0.00000 -0.00001 0.00000 -0.00001 0.00753 D84 -3.14057 0.00000 0.00000 0.00000 -0.00001 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00001 0.00001 3.13921 D87 -3.11603 0.00000 0.00000 -0.00001 -0.00001 -3.11604 D88 0.01590 0.00000 0.00000 -0.00001 -0.00001 0.01589 D89 3.13798 0.00000 -0.00001 0.00001 0.00000 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 -0.00001 0.00000 -0.00402 D96 3.14075 0.00000 0.00000 0.00001 0.00001 3.14076 D97 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13507 0.00000 0.00000 0.00001 0.00001 -3.13506 D99 3.13840 0.00000 0.00000 -0.00001 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 -0.00001 0.00334 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D104 3.13862 0.00000 0.00000 0.00001 0.00001 3.13863 D105 -0.02213 0.00000 0.00000 0.00001 0.00001 -0.02213 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13279 0.00000 -0.00001 0.00001 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13916 0.00000 0.00000 -0.00001 -0.00001 3.13916 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 -0.00001 -0.00001 0.00232 D112 -3.13726 0.00000 0.00000 -0.00001 -0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13175 0.00000 0.00001 -0.00001 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -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 0.000262 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.389781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992883 7.927674 6.677263 2 9 0 -2.006962 10.812333 2.835648 3 9 0 2.412072 9.469347 -0.000105 4 8 0 1.073012 8.393461 4.471298 5 7 0 1.117254 11.169781 5.084402 6 7 0 2.151842 10.906627 5.914616 7 7 0 2.699551 12.551046 4.462317 8 7 0 -0.511356 7.358215 6.486253 9 7 0 3.789744 4.281776 11.978606 10 6 0 3.071522 11.759476 5.503053 11 6 0 1.463952 12.145474 4.227305 12 6 0 -0.104872 10.396182 5.145313 13 6 0 -0.064457 9.169051 4.193453 14 6 0 -1.365177 8.319488 4.372193 15 6 0 -1.373781 7.104294 3.433559 16 6 0 -1.499364 7.859339 5.800390 17 6 0 -2.209251 7.235623 8.040544 18 6 0 -0.890929 7.007096 7.765340 19 6 0 2.997828 4.744156 11.268430 20 6 0 0.109692 6.428950 8.681402 21 6 0 -0.108388 6.398436 10.064228 22 6 0 0.832822 5.843569 10.916368 23 6 0 2.017497 5.316108 10.389621 24 6 0 2.251271 5.348850 9.010532 25 6 0 1.300593 5.902540 8.167340 26 6 0 0.062496 9.652369 2.751364 27 6 0 1.188014 9.325415 1.997143 28 6 0 1.313282 9.799604 0.701564 29 6 0 0.352967 10.600178 0.105781 30 6 0 -0.775568 10.932509 0.846837 31 6 0 -0.899230 10.457713 2.141283 32 1 0 4.042632 11.816815 5.974082 33 1 0 0.794400 12.524912 3.468915 34 1 0 0.904580 7.946469 5.320439 35 1 0 -2.219763 8.957098 4.135883 36 1 0 -2.757779 7.021977 8.945750 37 1 0 -1.011560 6.825564 10.485843 38 1 0 0.658229 5.825414 11.985921 39 1 0 3.169971 4.940326 8.605424 40 1 0 1.475407 5.924194 7.098185 41 1 0 1.961322 8.705387 2.430149 42 1 0 0.485457 10.953693 -0.909459 43 1 0 -1.558888 11.555780 0.432510 44 1 0 -0.946214 11.045197 4.900724 45 1 0 -0.210239 10.061481 6.177619 46 1 0 -0.494647 6.482320 3.614691 47 1 0 -2.270425 6.502989 3.599952 48 1 0 -1.365038 7.426711 2.389989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904212 0.000000 3 F 8.727975 5.419683 0.000000 4 O 4.649166 4.244117 4.789996 0.000000 5 N 5.471900 3.865926 5.515455 2.843555 0.000000 6 N 5.993663 5.175383 6.092407 3.092418 1.352360 7 N 7.660637 5.274508 5.430720 4.464439 2.190558 8 N 2.553184 5.243537 7.421331 2.764417 4.375567 9 N 9.348842 12.642929 13.126248 8.980327 10.105289 10 C 7.269008 5.814046 5.997026 4.048286 2.083788 11 C 6.607231 3.970039 5.092306 3.780207 1.344170 12 C 4.096463 3.020874 5.802530 2.419214 1.447673 13 C 4.035593 2.883979 4.879478 1.404483 2.488604 14 C 2.848911 2.997854 5.891245 2.441323 3.846280 15 C 3.717669 3.808932 5.631715 2.953921 5.045663 16 C 1.733256 4.215154 7.178942 2.944298 4.279994 17 C 1.718008 6.318601 9.539297 4.985314 5.939866 18 C 2.539604 6.326707 8.790600 4.077964 5.343049 19 C 8.191595 11.531804 12.233169 7.951311 9.114133 20 C 3.986066 7.607044 9.482275 4.744710 6.035650 21 C 4.704298 8.679830 10.820075 6.054478 7.004756 22 C 6.078612 9.902071 11.610757 6.935313 7.903243 23 C 6.760606 10.171886 11.196048 6.737114 7.951180 24 C 6.292506 9.279622 9.909386 5.591297 7.112224 25 C 4.975484 7.966990 8.981351 4.462871 6.105894 26 C 5.265225 2.373874 3.622787 2.358847 2.976259 27 C 6.429394 3.622415 2.346920 2.646357 3.596924 28 C 7.599748 4.074795 1.344897 4.030615 4.596203 29 C 7.843556 3.614754 2.351574 4.944269 5.069048 30 C 6.923828 2.342252 3.608213 4.795908 4.647153 31 C 5.599964 1.354610 4.065357 3.685083 3.638020 32 H 8.069595 6.888856 6.622707 4.774553 3.125384 33 H 6.765472 3.343887 4.897697 4.260432 2.133170 34 H 4.126930 4.781678 5.735841 0.974275 3.238933 35 H 2.848867 2.275476 6.230786 3.357463 4.114770 36 H 2.453893 7.229375 10.618159 6.047863 6.865141 37 H 4.432333 8.683929 11.343102 6.555799 7.251181 38 H 6.777313 10.756398 12.649863 7.952136 8.740934 39 H 7.114972 9.724784 9.754054 5.780345 7.444283 40 H 4.914949 7.361387 7.989442 3.627636 5.630255 41 H 6.571679 4.511200 2.587073 2.247817 3.718972 42 H 8.877724 4.500885 2.596546 5.987699 6.030939 43 H 7.363181 2.555105 4.506537 5.765324 5.380598 44 H 4.130846 2.333227 6.146504 3.360563 2.075369 45 H 3.542017 3.867914 6.737315 2.709346 2.045896 46 H 4.208275 4.652206 5.517073 2.616064 5.170161 47 H 3.467205 4.384520 6.609499 3.938489 5.954738 48 H 4.613194 3.474639 4.914415 3.348214 5.237576 6 7 8 9 10 6 N 0.000000 7 N 2.261254 0.000000 8 N 4.473323 6.432085 0.000000 9 N 9.129258 11.227820 7.624295 0.000000 10 C 1.320055 1.359440 5.759756 9.917894 0.000000 11 C 2.203396 1.321524 5.650003 11.284047 2.088255 12 C 2.438266 3.602042 3.345533 9.962324 3.475058 13 C 3.300539 4.376061 2.955634 9.967393 4.273139 14 C 4.630527 5.868237 2.474330 10.036626 5.726836 15 C 5.748339 6.878770 3.182326 10.375280 6.761231 16 C 4.757134 6.436881 1.302956 8.885043 6.016018 17 C 6.083994 8.071788 2.305146 7.760251 7.402072 18 C 5.281097 7.384909 1.379646 6.862046 6.588177 19 C 8.207013 10.361451 6.482044 1.159861 9.080733 20 C 5.645802 7.873253 2.463314 5.387457 6.876689 21 C 6.530828 8.781830 3.726321 4.831203 7.723788 22 C 7.238225 9.493666 4.871025 3.508695 8.325486 23 C 7.162236 9.377763 5.079525 2.595299 8.155152 24 C 6.362662 8.529879 4.247545 3.509275 7.353322 25 C 5.553403 7.738663 2.868485 4.832028 6.673703 26 C 3.993081 4.275949 4.420616 11.308299 4.589763 27 C 4.333104 4.332034 5.187470 11.482024 4.665154 28 C 5.394867 4.861629 6.538525 12.796521 5.476020 29 C 6.088713 5.318999 7.208869 13.881556 6.153459 30 C 5.852588 5.269517 6.681946 13.747386 6.096255 31 C 4.873254 4.766598 5.351270 12.526036 5.363110 32 H 2.099301 2.151370 6.393765 9.638209 1.080838 33 H 3.231555 2.148751 6.124057 12.220320 3.147840 34 H 3.266688 5.016016 1.926147 8.129289 4.389534 35 H 5.106417 6.101038 3.316523 10.930742 6.141675 36 H 6.955764 8.969627 3.347924 7.718613 8.262978 37 H 6.896253 9.101447 4.065789 5.634866 8.114384 38 H 8.056696 10.295908 5.827843 3.491312 9.113981 39 H 6.623729 8.678115 4.887662 3.492300 7.492343 40 H 5.165563 7.236124 2.525491 5.645547 6.256400 41 H 4.125927 4.411778 4.937711 10.681034 4.472443 42 H 7.024746 6.025755 8.283577 14.884052 6.961130 43 H 6.651647 5.946781 7.440745 14.657126 6.869687 44 H 3.262688 3.968801 4.036934 10.875181 4.124948 45 H 2.522473 4.196078 2.737439 9.113524 3.756086 46 H 5.645181 6.910196 3.002223 9.651605 6.643181 47 H 6.656286 7.875488 3.486613 10.576449 7.732324 48 H 6.074641 6.861066 4.184835 11.331548 6.938810 11 12 13 14 15 11 C 0.000000 12 C 2.522691 0.000000 13 C 3.346083 1.553551 0.000000 14 C 4.760580 2.549263 1.563834 0.000000 15 C 5.839200 3.921321 2.560271 1.535514 0.000000 16 C 5.443049 2.968048 2.521220 1.506483 2.487519 17 C 7.220793 4.774925 4.810239 3.917145 4.683969 18 C 6.668289 4.355265 4.256229 3.668888 4.359693 19 C 10.330040 8.891834 8.888902 8.909372 9.277199 20 C 7.372357 5.318731 5.261195 4.931396 5.495147 21 C 8.340886 6.338590 6.491859 6.137527 6.787137 22 C 9.211726 7.410171 7.553907 7.334003 7.902591 23 C 9.215247 7.603576 7.587634 7.528095 7.942618 24 C 8.348247 6.779889 6.569686 6.589202 6.879332 25 C 7.384090 5.594712 5.322146 5.229830 5.568229 26 C 3.218392 2.512421 1.526216 2.538091 3.003493 27 C 3.605898 3.567783 2.533162 3.629260 3.682318 28 C 4.237529 4.702549 3.806449 4.778954 4.684955 29 C 4.539734 5.064397 4.351026 5.133793 5.126106 30 C 4.232528 4.383421 3.849066 4.427601 4.658779 31 C 3.575563 3.107890 2.562986 3.125071 3.624995 32 H 3.131907 4.461709 5.200911 6.636395 7.615750 33 H 1.080476 2.854906 3.538982 4.813031 5.838266 34 H 4.374869 2.655327 1.924535 2.487994 3.075793 35 H 4.872767 2.750032 2.166468 1.092111 2.154490 36 H 8.144750 5.732931 5.869261 4.953817 5.683878 37 H 8.578980 6.487885 6.781084 6.303458 7.067079 38 H 10.039346 8.262455 8.510272 8.263379 8.882989 39 H 8.601894 7.243158 6.914414 7.064457 7.216414 40 H 6.851745 5.129295 4.619279 4.608404 4.789572 41 H 3.912972 3.807895 2.725437 3.871181 3.833176 42 H 5.363221 6.108974 5.433881 6.185444 6.093967 43 H 4.887307 5.066492 4.698350 5.102177 5.371805 44 H 2.733679 1.090367 2.190354 2.807911 4.226831 45 H 3.309028 1.090313 2.180504 2.761881 4.198648 46 H 6.023514 4.220551 2.781826 2.169521 1.092034 47 H 6.795349 4.715370 3.510901 2.171520 1.092348 48 H 5.800486 4.242356 2.824844 2.173978 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226554 1.365993 0.000000 19 C 7.734893 6.613647 5.702189 0.000000 20 C 3.596569 2.537502 1.474674 4.227596 0.000000 21 C 4.716924 3.034766 2.503542 3.719586 1.400249 22 C 5.972910 4.411619 3.775458 2.453550 2.420880 23 C 6.316437 5.202701 4.266758 1.435438 2.792158 24 C 5.538487 4.939337 3.764797 2.453794 2.421013 25 C 4.155873 3.756620 2.486848 3.720110 1.399862 26 C 3.866642 6.243150 5.748604 10.259003 6.749667 27 C 4.882219 7.240949 6.555052 10.498577 7.364211 28 C 6.137885 8.534803 7.909082 11.834437 8.745728 29 C 6.585734 8.991421 8.551395 12.879946 9.539371 30 C 5.874176 8.214125 7.955368 12.694244 9.079986 31 C 4.527777 6.848306 6.598246 11.451489 7.747387 32 H 6.812159 8.021449 7.119131 8.896305 7.199076 33 H 5.697780 7.609093 7.193462 11.235110 8.049820 34 H 2.452936 4.195262 3.175503 7.072135 3.772372 35 H 2.120055 4.267314 4.329119 9.790065 5.699091 36 H 3.489709 1.079780 2.208782 6.611378 2.940060 37 H 4.822874 2.753561 2.729220 4.584745 2.161137 38 H 6.859508 5.077118 4.648608 2.675375 3.403673 39 H 6.179931 5.875671 4.633377 2.675765 3.403981 40 H 3.778667 4.023008 2.686506 4.593604 2.150938 41 H 4.904148 7.143558 6.283613 9.740683 6.905713 42 H 7.650922 10.059227 9.629237 13.898609 10.611273 43 H 6.517772 8.773193 8.654889 13.585987 9.854582 44 H 3.356347 5.095742 4.951297 9.788067 6.059555 45 H 2.579452 3.930905 3.509055 8.030069 4.423412 46 H 2.771808 4.805779 4.202419 8.590595 5.102905 47 H 2.697433 4.501038 4.416740 9.468555 5.611735 48 H 3.440355 5.716466 5.412510 10.249752 6.538520 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789247 2.426717 1.399146 0.000000 25 C 2.414400 2.789165 2.407568 1.386121 0.000000 26 C 8.005952 9.042546 8.998230 7.904947 6.702753 27 C 8.679040 9.581335 9.337894 8.132109 7.056917 28 C 10.062235 10.964637 10.698416 9.472486 8.421703 29 C 10.818417 11.820506 11.681156 10.510689 9.378408 30 C 10.293846 11.396477 11.419715 10.343352 9.121448 31 C 8.937350 10.064414 10.147830 9.122100 7.867794 32 H 7.957330 8.390992 8.115254 7.366382 6.878067 33 H 9.046928 10.005317 10.067720 9.183020 8.135554 34 H 5.091763 5.978441 5.818418 4.709351 3.526942 35 H 6.793375 8.061471 8.385727 7.534707 6.162458 36 H 2.942630 4.261971 5.272382 5.281490 4.281290 37 H 1.084397 2.133403 3.385691 3.873408 3.401982 38 H 2.146848 1.083861 2.157586 3.408495 3.873001 39 H 3.873220 3.408604 2.157027 1.083981 2.147638 40 H 3.395692 3.872717 3.390749 2.142441 1.083569 41 H 8.239229 9.026596 8.651217 7.392689 6.419336 42 H 11.896421 12.887366 12.720012 11.529899 10.419543 43 H 11.021441 12.176244 12.282837 11.252811 9.998168 44 H 6.996865 8.149225 8.469594 7.717694 6.493523 45 H 5.341724 6.429191 6.724756 6.024394 4.851639 46 H 6.461638 7.448803 7.319194 6.159539 4.928048 47 H 6.817052 7.974642 8.117546 7.145078 5.828700 48 H 7.844136 8.946288 8.938137 7.824755 6.542666 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405790 1.385306 0.000000 29 C 2.825212 2.428904 1.384948 0.000000 30 C 2.443018 2.785967 2.380729 1.390395 0.000000 31 C 1.394881 2.378963 2.720498 2.394068 1.384311 32 H 5.559876 5.492901 6.270401 7.037811 7.091240 33 H 3.049928 3.543702 3.918516 3.900017 3.446134 34 H 3.196771 3.609172 4.993511 5.876998 5.634931 35 H 2.758442 4.040150 4.998677 5.055727 4.099485 36 H 7.296802 8.316143 9.604965 10.031216 9.209442 37 H 8.304612 9.118410 10.487226 11.129031 10.480130 38 H 10.013866 10.597469 11.981652 12.807391 12.337641 39 H 8.132021 8.174750 9.462076 10.593081 10.567366 40 H 5.898344 6.137713 7.480765 8.486366 8.320425 41 H 2.146041 1.081634 2.145990 3.402899 3.867495 42 H 3.908192 3.404880 2.147699 1.083161 2.162222 43 H 3.410124 3.868860 3.377263 2.162202 1.083385 44 H 2.752674 3.992914 4.928465 4.987724 4.059042 45 H 3.461355 4.469148 5.690068 6.121651 5.430978 46 H 3.332410 3.678450 4.770670 5.476098 5.248249 47 H 4.010139 4.742982 5.666682 5.989856 5.425393 48 H 2.668707 3.205851 3.956615 4.270836 3.875489 31 32 33 34 35 31 C 0.000000 32 H 6.399961 0.000000 33 H 2.984007 4.162725 0.000000 34 H 4.434761 5.025356 4.939881 0.000000 35 H 2.823842 7.125627 4.717978 3.490855 0.000000 36 H 7.845970 8.835546 8.537914 5.235498 5.212386 37 H 9.101472 8.415072 9.218532 5.622226 6.806261 38 H 10.990940 9.137466 10.837029 6.999158 8.928235 39 H 9.422583 7.414284 9.463245 4.996000 8.072205 40 H 7.124785 6.525123 7.563389 2.752421 5.623880 41 H 3.367023 5.154833 4.126683 3.169611 4.522650 42 H 3.386795 7.796256 4.662009 6.930417 6.063009 43 H 2.135605 7.883793 3.961936 6.556497 4.572185 44 H 2.821677 5.161015 2.696177 3.633692 2.562629 45 H 4.113844 4.605382 3.796692 2.539854 3.070266 46 H 4.258916 7.389890 6.180276 2.647857 3.061404 47 H 4.432576 8.586497 6.758245 3.889006 2.512457 48 H 3.076655 7.833367 5.640825 3.742840 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726893 2.457382 0.000000 39 H 6.291846 4.957348 4.303486 0.000000 40 H 4.747472 4.298104 4.956561 2.472107 0.000000 41 H 8.219296 8.790106 10.065042 7.332840 5.455429 42 H 11.095138 12.212101 13.878757 11.571525 9.507798 43 H 9.719463 11.124029 13.085641 11.529218 9.238665 44 H 5.985841 7.000223 8.945411 8.242404 6.075998 45 H 4.836434 5.447391 7.241193 6.598962 4.561358 46 H 5.816630 6.899112 8.475739 6.380799 4.040712 47 H 5.392996 7.007445 8.908456 7.556095 5.157896 48 H 6.714279 8.125834 9.936784 8.085793 5.700246 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950472 2.518478 0.000000 44 H 4.475737 5.984671 4.538833 0.000000 45 H 4.538524 7.176817 6.087533 1.771952 0.000000 46 H 3.518089 6.435970 6.082671 4.762105 4.411336 47 H 4.911891 6.909301 6.005803 4.906851 4.852999 48 H 3.563887 5.172068 4.573676 4.424098 4.756229 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774641 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729723 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4706991561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4282432389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000043 -0.000025 0.000025 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3657 3480. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1364 734. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000191 0.000001981 0.000000832 2 9 -0.000002009 0.000002811 0.000001185 3 9 -0.000004367 0.000000078 0.000000629 4 8 -0.000003726 0.000000238 -0.000002549 5 7 -0.000001392 -0.000003784 0.000003029 6 7 0.000000077 -0.000001259 0.000000173 7 7 -0.000000272 0.000001600 0.000000411 8 7 -0.000002489 0.000001061 -0.000002937 9 7 0.000000014 -0.000002263 -0.000003544 10 6 0.000000173 -0.000003466 -0.000004476 11 6 0.000007258 -0.000000483 -0.000000968 12 6 0.000005259 0.000002613 0.000001337 13 6 0.000001484 -0.000001384 0.000001900 14 6 -0.000000203 0.000001992 0.000001643 15 6 -0.000002428 -0.000000343 0.000000392 16 6 -0.000000668 0.000001831 -0.000000053 17 6 -0.000000270 0.000002129 0.000000425 18 6 -0.000000352 -0.000000808 0.000002287 19 6 -0.000002294 -0.000002719 -0.000000317 20 6 0.000000325 -0.000000017 0.000000047 21 6 0.000001429 -0.000002078 0.000001146 22 6 0.000000001 -0.000000512 -0.000001902 23 6 0.000002668 -0.000002349 -0.000001220 24 6 -0.000003178 -0.000001325 -0.000000877 25 6 0.000001844 -0.000001748 -0.000000469 26 6 0.000001936 0.000000549 0.000000848 27 6 -0.000001938 -0.000000182 0.000001220 28 6 0.000002000 -0.000000231 -0.000002850 29 6 -0.000001409 0.000000604 0.000001154 30 6 0.000000030 0.000001552 0.000000170 31 6 0.000002279 0.000002561 -0.000000080 32 1 0.000001898 -0.000002442 -0.000001035 33 1 0.000001807 -0.000000336 -0.000000356 34 1 0.000002239 -0.000000474 -0.000000291 35 1 -0.000000784 0.000001098 0.000001872 36 1 0.000000928 0.000001507 0.000000604 37 1 0.000000974 0.000000736 0.000000639 38 1 0.000001005 -0.000001178 -0.000000420 39 1 -0.000000603 -0.000002155 -0.000001500 40 1 -0.000001039 -0.000000763 -0.000000696 41 1 -0.000001019 -0.000000644 0.000000291 42 1 -0.000000594 0.000000442 0.000000358 43 1 -0.000000659 0.000001866 0.000001311 44 1 0.000001330 0.000000618 0.000000727 45 1 0.000000476 0.000000746 0.000001181 46 1 -0.000002048 0.000001475 -0.000000089 47 1 -0.000001788 0.000001604 0.000000635 48 1 -0.000001716 0.000001254 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007258 RMS 0.000001765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004496 RMS 0.000001053 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 DE= 4.63D-10 DEPred=-3.39D-11 R=-1.37D+01 Trust test=-1.37D+01 RLast= 2.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 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 0.00018 0.00266 0.00293 0.00505 Eigenvalues --- 0.00525 0.00703 0.00903 0.00980 0.01379 Eigenvalues --- 0.01582 0.01751 0.01829 0.01895 0.02003 Eigenvalues --- 0.02033 0.02066 0.02114 0.02148 0.02158 Eigenvalues --- 0.02189 0.02208 0.02229 0.02242 0.02249 Eigenvalues --- 0.02278 0.02295 0.02369 0.02431 0.02491 Eigenvalues --- 0.02554 0.02759 0.02970 0.04310 0.04698 Eigenvalues --- 0.04805 0.05000 0.05260 0.05398 0.05433 Eigenvalues --- 0.05710 0.05819 0.06149 0.06666 0.07148 Eigenvalues --- 0.07603 0.07723 0.08386 0.08933 0.10952 Eigenvalues --- 0.12008 0.12931 0.14487 0.14671 0.15274 Eigenvalues --- 0.15337 0.15641 0.15825 0.15882 0.15927 Eigenvalues --- 0.15961 0.16003 0.16031 0.16112 0.16405 Eigenvalues --- 0.17343 0.18276 0.18662 0.19972 0.20345 Eigenvalues --- 0.21365 0.21921 0.22080 0.22336 0.22538 Eigenvalues --- 0.23030 0.23731 0.24285 0.24507 0.24794 Eigenvalues --- 0.24935 0.25068 0.25290 0.25598 0.26994 Eigenvalues --- 0.27558 0.28218 0.29108 0.30183 0.31504 Eigenvalues --- 0.32066 0.33157 0.33649 0.34215 0.34535 Eigenvalues --- 0.34591 0.34701 0.34814 0.34875 0.35146 Eigenvalues --- 0.35406 0.35481 0.35528 0.35582 0.35612 Eigenvalues --- 0.35851 0.35951 0.36274 0.36952 0.37363 Eigenvalues --- 0.37878 0.38190 0.40060 0.41149 0.41287 Eigenvalues --- 0.42798 0.43359 0.44636 0.45465 0.45510 Eigenvalues --- 0.46096 0.46271 0.46989 0.47150 0.47367 Eigenvalues --- 0.48190 0.48882 0.49332 0.49681 0.50739 Eigenvalues --- 0.51152 0.52819 0.53394 0.55456 0.59459 Eigenvalues --- 0.62519 0.66418 1.26844 Eigenvalue 1 is 6.37D-08 Eigenvector: D75 D73 D76 D74 D105 1 0.28210 0.27864 0.26976 0.26630 -0.21843 D18 D17 D107 D13 D7 1 0.19354 0.19301 -0.19003 -0.18091 -0.17463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 79 RFO step: Lambda=-5.29754142D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.03974 -0.54744 0.00800 0.74979 0.82938 Iteration 1 RMS(Cart)= 0.00013588 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 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00001 3.24657 R3 2.55984 0.00000 0.00001 0.00000 0.00000 2.55985 R4 2.54149 0.00000 -0.00001 -0.00001 -0.00002 2.54147 R5 2.65409 0.00000 -0.00001 -0.00001 -0.00002 2.65407 R6 1.84111 0.00000 0.00000 -0.00001 -0.00001 1.84110 R7 2.55559 0.00000 0.00000 -0.00001 -0.00002 2.55557 R8 2.54011 0.00000 0.00001 0.00000 0.00001 2.54012 R9 2.73571 0.00000 -0.00001 -0.00002 -0.00003 2.73567 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49732 0.00000 -0.00001 0.00000 0.00000 2.49732 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60715 0.00000 0.00000 -0.00001 0.00000 2.60715 R15 2.19182 0.00000 0.00000 -0.00001 -0.00001 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04182 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06049 0.00000 0.00000 0.00001 0.00001 2.06051 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00001 0.00002 2.95523 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 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00001 -0.00001 0.00000 2.78673 R32 2.71259 0.00000 0.00000 0.00001 0.00001 2.71259 R33 2.64609 0.00000 0.00000 -0.00001 0.00000 2.64608 R34 2.64536 0.00000 0.00001 0.00000 0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00000 -0.00001 2.61840 R36 2.04921 0.00000 0.00000 0.00001 0.00001 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00001 0.00001 2.04821 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 -0.00001 -0.00001 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63594 0.00000 0.00000 -0.00002 -0.00002 2.63593 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 -0.00001 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86060 0.00000 0.00002 -0.00001 0.00001 1.86061 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11300 0.00000 0.00000 -0.00001 -0.00001 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00001 0.00000 1.78573 A8 1.95766 0.00000 0.00000 0.00001 0.00001 1.95767 A9 2.00892 0.00000 0.00000 -0.00001 0.00000 2.00892 A10 2.12277 0.00000 0.00000 0.00001 0.00001 2.12278 A11 2.15147 0.00000 0.00000 0.00000 -0.00001 2.15146 A12 1.92893 0.00000 0.00000 -0.00002 -0.00001 1.92892 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00002 0.00001 2.20987 A15 1.95450 0.00000 -0.00001 -0.00001 -0.00002 1.95448 A16 1.90063 0.00000 0.00000 -0.00001 -0.00001 1.90062 A17 1.86028 0.00000 0.00001 0.00000 0.00001 1.86030 A18 1.93135 0.00000 -0.00001 0.00001 0.00000 1.93135 A19 1.91786 0.00000 0.00001 -0.00001 0.00000 1.91786 A20 1.89709 0.00000 -0.00001 0.00002 0.00002 1.89711 A21 1.91352 0.00000 0.00001 0.00001 0.00002 1.91354 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86966 0.00000 -0.00002 0.00002 0.00001 1.86966 A24 1.91500 0.00000 0.00001 -0.00003 -0.00001 1.91498 A25 1.90811 0.00000 -0.00001 -0.00003 -0.00005 1.90806 A26 1.92753 0.00000 0.00001 0.00002 0.00003 1.92756 A27 1.94413 0.00000 -0.00001 0.00000 -0.00001 1.94412 A28 1.92664 0.00000 -0.00001 -0.00002 -0.00004 1.92660 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91483 0.00000 0.00001 0.00002 0.00002 1.91486 A31 1.90222 0.00000 0.00000 0.00000 0.00001 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 -0.00001 -0.00001 -0.00002 1.92284 A34 1.92530 0.00000 0.00001 -0.00001 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00002 0.00003 1.92880 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 -0.00001 0.00000 1.98477 A40 2.14639 0.00000 0.00001 0.00001 0.00002 2.14640 A41 2.15193 0.00000 -0.00001 0.00000 -0.00001 2.15191 A42 1.92595 0.00000 0.00001 0.00000 0.00001 1.92596 A43 2.10973 0.00000 0.00000 -0.00001 -0.00001 2.10972 A44 2.24729 0.00000 0.00000 0.00001 0.00000 2.24730 A45 1.99295 0.00000 -0.00001 -0.00001 -0.00001 1.99294 A46 2.08176 0.00000 0.00000 -0.00002 -0.00002 2.08174 A47 2.20843 0.00000 0.00001 0.00002 0.00003 2.20846 A48 2.11336 0.00000 0.00000 0.00001 0.00001 2.11337 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 -0.00001 -0.00001 2.10630 A52 2.10029 0.00000 0.00000 0.00001 0.00001 2.10030 A53 2.07645 0.00000 0.00000 0.00000 -0.00001 2.07644 A54 2.08793 0.00000 0.00000 0.00000 0.00001 2.08794 A55 2.09921 0.00000 0.00000 -0.00001 -0.00001 2.09920 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00002 0.00002 2.09186 A58 2.09285 0.00000 0.00000 -0.00002 -0.00001 2.09284 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08787 0.00000 0.00000 0.00000 0.00000 2.08787 A61 2.09573 0.00000 0.00000 0.00001 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00001 0.00001 2.10634 A64 2.08527 0.00000 0.00000 0.00001 0.00001 2.08527 A65 2.09157 0.00000 0.00000 -0.00001 -0.00001 2.09156 A66 2.09925 0.00000 -0.00001 0.00000 0.00000 2.09925 A67 2.13975 0.00000 0.00001 -0.00001 0.00000 2.13974 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 -0.00001 0.00001 0.00000 2.08885 A71 2.10129 0.00000 0.00000 -0.00001 0.00000 2.10129 A72 2.06890 0.00000 0.00000 0.00000 0.00001 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 -0.00001 -0.00001 2.13824 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 -0.00001 0.00000 -0.00001 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11827 0.00000 0.00000 -0.00001 -0.00001 2.11827 A80 2.08328 0.00000 0.00000 0.00001 0.00001 2.08328 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14147 0.00000 0.00003 0.00005 0.00008 3.14155 A85 3.14191 0.00000 -0.00002 -0.00001 -0.00003 3.14187 D1 0.00025 0.00000 0.00001 0.00000 0.00001 0.00026 D2 3.12760 0.00000 0.00002 0.00002 0.00004 3.12764 D3 0.00807 0.00000 -0.00001 -0.00002 -0.00003 0.00804 D4 -3.11309 0.00000 -0.00001 0.00003 0.00002 -3.11307 D5 1.26451 0.00000 -0.00002 -0.00013 -0.00015 1.26436 D6 -0.84890 0.00000 -0.00004 -0.00011 -0.00015 -0.84905 D7 -2.94994 0.00000 -0.00004 -0.00015 -0.00019 -2.95013 D8 0.00507 0.00000 0.00001 -0.00003 -0.00003 0.00505 D9 3.08669 0.00000 -0.00002 0.00008 0.00007 3.08676 D10 -0.00607 0.00000 -0.00002 0.00004 0.00002 -0.00604 D11 -3.14013 0.00000 -0.00002 -0.00001 -0.00003 -3.14015 D12 -3.08132 0.00000 0.00000 -0.00008 -0.00008 -3.08141 D13 0.06780 0.00000 0.00001 -0.00014 -0.00013 0.06767 D14 -1.58258 0.00000 -0.00002 0.00002 0.00001 -1.58257 D15 2.55897 0.00000 0.00000 0.00003 0.00003 2.55900 D16 0.51527 0.00000 0.00000 0.00001 0.00001 0.51528 D17 1.48605 0.00000 -0.00004 0.00016 0.00012 1.48617 D18 -0.65559 0.00000 -0.00003 0.00017 0.00014 -0.65545 D19 -2.69929 0.00000 -0.00003 0.00015 0.00012 -2.69917 D20 -0.00263 0.00000 0.00002 0.00001 0.00002 -0.00261 D21 3.13200 0.00000 -0.00001 0.00002 0.00001 3.13202 D22 -0.00083 0.00000 -0.00003 0.00002 -0.00001 -0.00084 D23 -3.13534 0.00000 -0.00001 0.00000 0.00000 -3.13534 D24 0.00410 0.00000 0.00003 -0.00004 -0.00001 0.00409 D25 3.13780 0.00000 0.00002 0.00002 0.00005 3.13785 D26 -0.00852 0.00000 -0.00001 0.00003 0.00002 -0.00850 D27 -3.13581 0.00000 -0.00002 0.00001 -0.00002 -3.13583 D28 0.01515 0.00000 0.00000 -0.00005 -0.00005 0.01511 D29 -3.13631 0.00000 0.00003 -0.00006 -0.00004 -3.13635 D30 0.95271 0.00000 0.00002 0.00000 0.00003 0.95274 D31 3.07483 0.00000 0.00004 0.00000 0.00004 3.07487 D32 -1.09205 0.00000 0.00004 -0.00001 0.00004 -1.09202 D33 3.07681 0.00000 0.00002 -0.00002 0.00000 3.07681 D34 -1.08426 0.00000 0.00003 -0.00002 0.00001 -1.08425 D35 1.03204 0.00000 0.00004 -0.00003 0.00001 1.03205 D36 -1.11122 0.00000 0.00001 0.00001 0.00002 -1.11120 D37 1.01090 0.00000 0.00002 0.00001 0.00003 1.01093 D38 3.12720 0.00000 0.00003 0.00000 0.00003 3.12723 D39 -1.04236 0.00000 0.00004 0.00002 0.00006 -1.04230 D40 1.08944 0.00000 0.00003 0.00003 0.00006 1.08950 D41 -3.13062 0.00000 0.00003 0.00002 0.00005 -3.13057 D42 3.12828 0.00000 0.00002 0.00002 0.00004 3.12832 D43 -1.02311 0.00000 0.00001 0.00003 0.00004 -1.02306 D44 1.04002 0.00000 0.00001 0.00002 0.00003 1.04005 D45 1.02371 0.00000 0.00002 0.00007 0.00009 1.02380 D46 -3.12768 0.00000 0.00002 0.00008 0.00009 -3.12759 D47 -1.06455 0.00000 0.00001 0.00007 0.00008 -1.06447 D48 -0.02879 0.00000 0.00000 0.00006 0.00006 -0.02873 D49 -3.13850 0.00000 -0.00001 0.00010 0.00009 -3.13841 D50 2.04346 0.00000 -0.00001 0.00006 0.00006 2.04351 D51 -1.06625 0.00000 -0.00001 0.00010 0.00009 -1.06616 D52 -2.13104 0.00000 0.00000 0.00002 0.00003 -2.13101 D53 1.04244 0.00000 0.00000 0.00006 0.00006 1.04249 D54 1.00710 0.00000 -0.00004 0.00001 -0.00003 1.00706 D55 3.10356 0.00000 -0.00004 -0.00001 -0.00005 3.10351 D56 -1.08913 0.00000 -0.00003 0.00000 -0.00004 -1.08916 D57 -1.13150 0.00000 -0.00003 0.00002 0.00000 -1.13150 D58 0.96496 0.00000 -0.00003 0.00001 -0.00002 0.96494 D59 3.05546 0.00000 -0.00002 0.00001 0.00000 3.05545 D60 3.08505 0.00000 -0.00003 0.00001 -0.00002 3.08503 D61 -1.10167 0.00000 -0.00003 -0.00001 -0.00004 -1.10171 D62 0.98883 0.00000 -0.00002 0.00000 -0.00002 0.98881 D63 2.36972 0.00000 -0.00005 -0.00008 -0.00012 2.36959 D64 -0.78748 0.00000 -0.00003 -0.00005 -0.00008 -0.78757 D65 -1.76452 0.00000 -0.00006 -0.00008 -0.00014 -1.76466 D66 1.36147 0.00000 -0.00005 -0.00006 -0.00010 1.36137 D67 0.30969 0.00000 -0.00006 -0.00006 -0.00012 0.30957 D68 -2.84751 0.00000 -0.00004 -0.00004 -0.00008 -2.84759 D69 -0.01466 0.00000 0.00001 0.00004 0.00005 -0.01461 D70 3.13765 0.00000 -0.00002 0.00006 0.00004 3.13769 D71 3.10445 0.00000 0.00001 -0.00001 -0.00001 3.10444 D72 -0.02643 0.00000 -0.00002 0.00001 -0.00001 -0.02644 D73 2.83193 0.00000 0.00004 0.00012 0.00016 2.83209 D74 -0.30745 0.00000 0.00005 0.00010 0.00015 -0.30730 D75 -0.32087 0.00000 0.00007 0.00009 0.00016 -0.32070 D76 2.82293 0.00000 0.00008 0.00008 0.00016 2.82309 D77 3.13258 0.00000 0.00002 -0.00001 0.00000 3.13258 D78 -0.02753 0.00000 0.00000 0.00002 0.00002 -0.02751 D79 -0.01121 0.00000 0.00001 0.00000 0.00001 -0.01120 D80 3.11187 0.00000 -0.00001 0.00003 0.00002 3.11189 D81 -3.13623 0.00000 -0.00001 0.00002 0.00000 -3.13622 D82 -0.00115 0.00000 -0.00001 0.00001 0.00001 -0.00115 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13921 0.00000 0.00000 0.00001 0.00001 3.13923 D87 -3.11604 0.00000 0.00001 -0.00004 -0.00003 -3.11607 D88 0.01589 0.00000 0.00001 -0.00001 0.00000 0.01589 D89 3.13798 0.00000 0.00000 0.00002 0.00001 3.13799 D90 0.00040 0.00000 0.00000 0.00002 0.00001 0.00041 D91 0.00603 0.00000 0.00000 -0.00001 -0.00001 0.00601 D92 -3.13155 0.00000 0.00000 -0.00001 -0.00001 -3.13156 D93 -3.14159 0.00000 0.00001 -0.00001 -0.00001 3.14159 D94 0.00318 0.00000 0.00000 0.00002 0.00001 0.00320 D95 -0.00402 0.00000 0.00000 -0.00001 -0.00001 -0.00402 D96 3.14076 0.00000 -0.00001 0.00002 0.00001 3.14077 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13506 0.00000 -0.00001 0.00001 0.00000 -3.13506 D99 3.13840 0.00000 0.00001 -0.00003 -0.00002 3.13838 D100 0.00334 0.00000 0.00000 -0.00002 -0.00002 0.00332 D101 -3.10965 0.00000 -0.00001 0.00006 0.00005 -3.10961 D102 0.02721 0.00000 -0.00001 0.00005 0.00004 0.02726 D103 0.00177 0.00000 -0.00001 0.00002 0.00002 0.00178 D104 3.13863 0.00000 -0.00001 0.00002 0.00001 3.13865 D105 -0.02213 0.00000 -0.00001 -0.00011 -0.00013 -0.02225 D106 3.10872 0.00000 0.00001 -0.00008 -0.00007 3.10865 D107 -3.13279 0.00000 -0.00002 -0.00008 -0.00009 -3.13288 D108 -0.00194 0.00000 0.00001 -0.00004 -0.00003 -0.00198 D109 3.13916 0.00000 0.00001 0.00001 0.00002 3.13918 D110 -0.00044 0.00000 0.00000 0.00002 0.00002 -0.00042 D111 0.00232 0.00000 0.00001 0.00002 0.00003 0.00235 D112 -3.13727 0.00000 0.00000 0.00002 0.00002 -3.13725 D113 -3.14042 0.00000 0.00000 -0.00004 -0.00004 -3.14046 D114 0.00063 0.00000 0.00000 -0.00002 -0.00002 0.00061 D115 -0.00083 0.00000 0.00000 -0.00004 -0.00004 -0.00087 D116 3.14022 0.00000 0.00001 -0.00003 -0.00002 3.14020 D117 0.00069 0.00000 0.00000 0.00002 0.00002 0.00071 D118 3.14115 0.00000 0.00001 0.00002 0.00003 3.14118 D119 -3.14035 0.00000 -0.00001 0.00001 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D121 3.13175 0.00000 0.00002 0.00006 0.00008 3.13183 D122 0.00072 0.00000 0.00000 0.00002 0.00002 0.00073 D123 -0.00874 0.00000 0.00001 0.00006 0.00007 -0.00867 D124 -3.13977 0.00000 -0.00001 0.00002 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000777 0.000006 NO RMS Displacement 0.000136 0.000004 NO Predicted change in Energy=-1.021327D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992879 7.927892 6.677326 2 9 0 -2.006924 10.812287 2.835654 3 9 0 2.412129 9.469314 -0.000070 4 8 0 1.072996 8.393373 4.471296 5 7 0 1.117174 11.169705 5.084323 6 7 0 2.151770 10.906586 5.914523 7 7 0 2.699368 12.551101 4.462296 8 7 0 -0.511410 7.358207 6.486275 9 7 0 3.789851 4.281642 11.978355 10 6 0 3.071397 11.759501 5.502987 11 6 0 1.463791 12.145470 4.227270 12 6 0 -0.104920 10.396093 5.145270 13 6 0 -0.064466 9.168949 4.193436 14 6 0 -1.365199 8.319389 4.372170 15 6 0 -1.373748 7.104140 3.433601 16 6 0 -1.499401 7.859349 5.800400 17 6 0 -2.209240 7.235912 8.040644 18 6 0 -0.890954 7.007213 7.765403 19 6 0 2.997853 4.744065 11.268304 20 6 0 0.109669 6.429024 8.681435 21 6 0 -0.108388 6.398442 10.064261 22 6 0 0.832837 5.843533 10.916350 23 6 0 2.017499 5.316082 10.389556 24 6 0 2.251248 5.348893 9.010466 25 6 0 1.300562 5.902630 8.167327 26 6 0 0.062520 9.652310 2.751369 27 6 0 1.188036 9.325335 1.997151 28 6 0 1.313368 9.799608 0.701608 29 6 0 0.353120 10.600307 0.105874 30 6 0 -0.775418 10.932638 0.846923 31 6 0 -0.899144 10.457737 2.141324 32 1 0 4.042509 11.816878 5.974004 33 1 0 0.794212 12.524874 3.468879 34 1 0 0.904623 7.946494 5.320501 35 1 0 -2.219792 8.956978 4.135798 36 1 0 -2.757760 7.022389 8.945883 37 1 0 -1.011558 6.825535 10.485924 38 1 0 0.658255 5.825316 11.985908 39 1 0 3.169931 4.940367 8.605313 40 1 0 1.475368 5.924334 7.098169 41 1 0 1.961293 8.705230 2.430131 42 1 0 0.485665 10.953901 -0.909334 43 1 0 -1.558692 11.555981 0.432618 44 1 0 -0.946273 11.045090 4.900649 45 1 0 -0.210281 10.061411 6.177585 46 1 0 -0.494595 6.482220 3.614801 47 1 0 -2.270369 6.502808 3.600024 48 1 0 -1.364996 7.426472 2.390000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904109 0.000000 3 F 8.727984 5.419680 0.000000 4 O 4.649148 4.244098 4.789993 0.000000 5 N 5.471705 3.865779 5.515368 2.843550 0.000000 6 N 5.993488 5.175235 6.092285 3.092394 1.352350 7 N 7.660424 5.274336 5.430711 4.464512 2.190550 8 N 2.553181 5.243497 7.421355 2.764425 4.375531 9 N 9.348876 12.642820 13.126032 8.980177 10.105261 10 C 7.268820 5.813881 5.996935 4.048310 2.083776 11 C 6.607015 3.969866 5.092304 3.780278 1.344173 12 C 4.096281 3.020787 5.802497 2.419218 1.447655 13 C 4.035534 2.883968 4.879471 1.404473 2.488570 14 C 2.848922 2.997871 5.891266 2.441330 3.846250 15 C 3.717782 3.809042 5.631785 2.953893 5.045631 16 C 1.733255 4.215108 7.178963 2.944304 4.279917 17 C 1.718011 6.318489 9.539298 4.985281 5.939662 18 C 2.539616 6.326642 8.790612 4.077950 5.342950 19 C 8.191624 11.531725 12.233041 7.951216 9.114133 20 C 3.986084 7.606978 9.482257 4.744674 6.035590 21 C 4.704342 8.679817 10.820074 6.054476 7.004766 22 C 6.078649 9.902040 11.610713 6.935278 7.903258 23 C 6.760628 10.171808 11.195954 6.737032 7.951163 24 C 6.292508 9.279493 9.909263 5.591172 7.112143 25 C 4.975483 7.966864 8.981268 4.462760 6.105786 26 C 5.265189 2.373868 3.622784 2.358841 2.976148 27 C 6.429381 3.622414 2.346918 2.646352 3.596853 28 C 7.599756 4.074802 1.344887 4.030611 4.596069 29 C 7.843564 3.614754 2.351571 4.944258 5.068822 30 C 6.923816 2.342252 3.608208 4.795892 4.646898 31 C 5.599924 1.354612 4.065351 3.685065 3.637813 32 H 8.069421 6.888692 6.622594 4.774571 3.125371 33 H 6.765238 3.343694 4.897724 4.260501 2.133178 34 H 4.126966 4.781667 5.735854 0.974269 3.238835 35 H 2.848867 2.275491 6.230777 3.357478 4.114755 36 H 2.453888 7.229244 10.618157 6.047827 6.864911 37 H 4.432408 8.683983 11.343159 6.555854 7.251249 38 H 6.777363 10.756402 12.649840 7.952126 8.740994 39 H 7.114962 9.724620 9.753883 5.780181 7.444182 40 H 4.914935 7.361214 7.989331 3.627468 5.630080 41 H 6.571662 4.511195 2.587074 2.247817 3.718993 42 H 8.877748 4.500887 2.596541 5.987690 6.030696 43 H 7.363173 2.555109 4.506530 5.765309 5.380319 44 H 4.130630 2.333105 6.146461 3.360565 2.075351 45 H 3.541821 3.867847 6.737286 2.709349 2.045892 46 H 4.208379 4.652277 5.517161 2.615995 5.170088 47 H 3.467373 4.384663 6.609585 3.938456 5.954706 48 H 4.613306 3.474827 4.914500 3.348207 5.237589 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 4.473301 6.432086 0.000000 9 N 9.129253 11.227834 7.624241 0.000000 10 C 1.320053 1.359439 5.759752 9.917910 0.000000 11 C 2.203399 1.321523 5.649992 11.284044 2.088258 12 C 2.438238 3.602019 3.345486 9.962269 3.475030 13 C 3.300489 4.376073 2.955614 9.967271 4.273116 14 C 4.630498 5.868237 2.474321 10.036533 5.726823 15 C 5.748291 6.878798 3.182294 10.375070 6.761217 16 C 4.757071 6.436825 1.302956 8.885005 6.015965 17 C 6.083802 8.071569 2.305134 7.760308 7.401870 18 C 5.281007 7.384824 1.379645 6.862043 6.588095 19 C 8.207039 10.361498 6.482011 1.159857 9.080784 20 C 5.645755 7.873214 2.463300 5.387455 6.876653 21 C 6.530851 8.781841 3.726333 4.831239 7.723808 22 C 7.238257 9.493694 4.871016 3.508745 8.325523 23 C 7.162241 9.377785 5.079494 2.595300 8.155177 24 C 6.362603 8.529857 4.247489 3.509230 7.353295 25 C 5.553311 7.738609 2.868428 4.831987 6.673642 26 C 3.992958 4.275889 4.420613 11.308153 4.589662 27 C 4.333006 4.332047 5.187479 11.481843 4.665094 28 C 5.394701 4.861531 6.538549 12.796326 5.475865 29 C 6.088461 5.318730 7.208894 13.881371 6.153177 30 C 5.852322 5.269200 6.681957 13.747225 6.095950 31 C 4.873045 4.766379 5.351264 12.525893 5.362887 32 H 2.099301 2.151365 6.393774 9.638249 1.080837 33 H 3.231562 2.148763 6.124033 12.220308 3.147850 34 H 3.266556 5.015978 1.926203 8.129127 4.389446 35 H 5.106406 6.101021 3.316531 10.930703 6.141663 36 H 6.955546 8.969362 3.347915 7.718731 8.262738 37 H 6.896327 9.101493 4.065843 5.634915 8.114444 38 H 8.056774 10.295973 5.827850 3.491401 9.114058 39 H 6.623653 8.678093 4.887591 3.492224 7.492312 40 H 5.165402 7.236025 2.525409 5.645484 6.256285 41 H 4.125923 4.411935 4.937715 10.680840 4.472511 42 H 7.024469 6.025441 8.283610 14.883857 6.960809 43 H 6.651355 5.946397 7.440758 14.656977 6.869337 44 H 3.262667 3.968743 4.036883 10.875157 4.124908 45 H 2.522461 4.196049 2.737385 9.113491 3.756062 46 H 5.645085 6.910207 3.002166 9.651325 6.643135 47 H 6.656236 7.875509 3.486558 10.576213 7.732306 48 H 6.074627 6.861143 4.184822 11.331326 6.938834 11 12 13 14 15 11 C 0.000000 12 C 2.522677 0.000000 13 C 3.346101 1.553546 0.000000 14 C 4.760576 2.549252 1.563842 0.000000 15 C 5.839225 3.921312 2.560274 1.535517 0.000000 16 C 5.442984 2.967969 2.521195 1.506482 2.487543 17 C 7.220577 4.774735 4.810165 3.917145 4.684042 18 C 6.668200 4.355164 4.256188 3.668889 4.359701 19 C 10.330068 8.891803 8.888822 8.909311 9.277037 20 C 7.372312 5.318661 5.261145 4.931377 5.495095 21 C 8.340896 6.338588 6.491858 6.137549 6.787105 22 C 9.211748 7.410166 7.553881 7.333997 7.902511 23 C 9.215254 7.603533 7.587560 7.528043 7.942482 24 C 8.348204 6.779786 6.569562 6.589106 6.879165 25 C 7.384019 5.594588 5.322025 5.229743 5.568099 26 C 3.218337 2.512371 1.526211 2.538120 3.003577 27 C 3.605917 3.567760 2.533158 3.629277 3.682368 28 C 4.237451 4.702496 3.806445 4.778995 4.685075 29 C 4.539497 5.064288 4.351015 5.133858 5.126307 30 C 4.232229 4.383290 3.849051 4.427672 4.659002 31 C 3.575343 3.107777 2.562972 3.125126 3.625168 32 H 3.131906 4.461681 5.200884 6.636385 7.615733 33 H 1.080482 2.854897 3.539004 4.813014 5.838292 34 H 4.374840 2.655263 1.924528 2.488066 3.075862 35 H 4.872744 2.750048 2.166491 1.092117 2.154501 36 H 8.144493 5.732722 5.869183 4.953815 5.683962 37 H 8.579033 6.487948 6.781149 6.303543 7.067111 38 H 10.039407 8.262491 8.510277 8.263399 8.882926 39 H 8.601842 7.243031 6.914253 7.064326 7.216200 40 H 6.851623 5.129109 4.619101 4.608273 4.789412 41 H 3.913115 3.807917 2.725432 3.871167 3.833137 42 H 5.362954 6.108859 5.433871 6.185518 6.094190 43 H 4.886951 5.066348 4.698339 5.102259 5.372057 44 H 2.733621 1.090372 2.190351 2.807889 4.226825 45 H 3.309010 1.090315 2.180504 2.761883 4.198637 46 H 6.023520 4.220495 2.781788 2.169504 1.092029 47 H 6.795368 4.715360 3.510905 2.171522 1.092349 48 H 5.800564 4.242399 2.824887 2.174005 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431303 0.000000 18 C 2.226562 1.365993 0.000000 19 C 7.734873 6.613691 5.702190 0.000000 20 C 3.596568 2.537523 1.474674 4.227598 0.000000 21 C 4.716956 3.034792 2.503549 3.719599 1.400247 22 C 5.972921 4.411648 3.775456 2.453568 2.420871 23 C 6.316419 5.202736 4.266755 1.435443 2.792155 24 C 5.538437 4.939367 3.764790 2.453787 2.421013 25 C 4.155826 3.756647 2.486843 3.720098 1.399865 26 C 3.866639 6.243099 5.748581 10.258909 6.749627 27 C 4.882227 7.240924 6.555046 10.498464 7.364180 28 C 6.137912 8.534796 7.909090 11.834317 8.745706 29 C 6.585767 8.991408 8.551400 12.879830 9.539346 30 C 5.874197 8.214088 7.955355 12.694140 9.079950 31 C 4.527777 6.848246 6.598216 11.451393 7.747340 32 H 6.812117 8.021260 7.119062 8.896381 7.199055 33 H 5.697700 7.608868 7.193365 11.235126 8.049766 34 H 2.453005 4.195265 3.175515 7.072024 3.772339 35 H 2.120059 4.267317 4.329136 9.790050 5.699101 36 H 3.489703 1.079780 2.208784 6.611466 2.940096 37 H 4.822955 2.753588 2.729246 4.584759 2.161146 38 H 6.859539 5.077147 4.648611 2.675402 3.403667 39 H 6.179859 5.875701 4.633367 2.675755 3.403983 40 H 3.778590 4.023037 2.686505 4.593584 2.150947 41 H 4.904145 7.143535 6.283606 9.740564 6.905681 42 H 7.650965 10.059227 9.629252 13.898489 10.611255 43 H 6.517798 8.773156 8.654878 13.585890 9.854548 44 H 3.356255 5.095536 4.951195 9.788058 6.059491 45 H 2.579375 3.930683 3.508933 8.030051 4.423333 46 H 2.771816 4.805845 4.202406 8.590372 5.102817 47 H 2.697453 4.501142 4.416740 9.468360 5.611663 48 H 3.440389 5.716540 5.412527 10.249587 6.538477 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407637 1.399693 0.000000 24 C 2.789251 2.426717 1.399144 0.000000 25 C 2.414400 2.789155 2.407559 1.386114 0.000000 26 C 8.005951 9.042515 8.998150 7.904822 6.702644 27 C 8.679037 9.581295 9.337804 8.131980 7.056815 28 C 10.062236 10.964597 10.698324 9.472360 8.421613 29 C 10.818417 11.820466 11.681066 10.510566 9.378318 30 C 10.293842 11.396439 11.419629 10.343227 9.121347 31 C 8.937343 10.064378 10.147746 9.121972 7.867682 32 H 7.957362 8.391045 8.115301 7.366380 6.878028 33 H 9.046930 10.005331 10.067715 9.182965 8.135473 34 H 5.091750 5.978388 5.818322 4.709221 3.526835 35 H 6.793438 8.061511 8.385716 7.534644 6.162398 36 H 2.942661 4.262022 5.272455 5.281565 4.281354 37 H 1.084400 2.133398 3.385694 3.873416 3.401991 38 H 2.146845 1.083866 2.157592 3.408498 3.872996 39 H 3.873227 3.408608 2.157031 1.083984 2.147632 40 H 3.395697 3.872709 3.390737 2.142428 1.083571 41 H 8.239223 9.026552 8.651123 7.392556 6.419233 42 H 11.896423 12.887326 12.719922 11.529780 10.419461 43 H 11.021441 12.176211 12.282756 11.252692 9.998072 44 H 6.996877 8.149239 8.469568 7.717603 6.493408 45 H 5.341721 6.429190 6.724720 6.024298 4.851513 46 H 6.461556 7.448665 7.319003 6.159325 4.927881 47 H 6.816994 7.974531 8.117380 7.144887 5.828551 48 H 7.844118 8.946217 8.938003 7.824584 6.542537 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405793 1.385307 0.000000 29 C 2.825207 2.428903 1.384953 0.000000 30 C 2.443009 2.785964 2.380735 1.390394 0.000000 31 C 1.394872 2.378958 2.720501 2.394066 1.384310 32 H 5.559770 5.492828 6.270227 7.037513 7.090927 33 H 3.049889 3.543745 3.918468 3.899785 3.445809 34 H 3.196777 3.609180 4.993524 5.877008 5.634935 35 H 2.758456 4.040147 4.998691 5.055759 4.099531 36 H 7.296743 8.316114 9.604952 10.031193 9.209391 37 H 8.304675 9.118469 10.487289 11.129092 10.480190 38 H 10.013864 10.597455 11.981636 12.807375 12.337630 39 H 8.131855 8.174574 9.461903 10.592914 10.567200 40 H 5.898187 6.137570 7.480641 8.486246 8.320290 41 H 2.146041 1.081632 2.145987 3.402897 3.867489 42 H 3.908189 3.404880 2.147700 1.083163 2.162226 43 H 3.410118 3.868858 3.377266 2.162198 1.083386 44 H 2.752618 3.992886 4.928403 4.987597 4.058883 45 H 3.461320 4.469130 5.690024 6.121561 5.430872 46 H 3.332470 3.678497 4.770795 5.476297 5.248450 47 H 4.010230 4.743040 5.666822 5.990099 5.425665 48 H 2.668847 3.205930 3.956776 4.271111 3.875809 31 32 33 34 35 31 C 0.000000 32 H 6.399737 0.000000 33 H 2.983775 4.162733 0.000000 34 H 4.434759 5.025263 4.939865 0.000000 35 H 2.823883 7.125619 4.717933 3.490926 0.000000 36 H 7.845896 8.835319 8.537648 5.235496 5.212385 37 H 9.101531 8.415136 9.218579 5.622268 6.806392 38 H 10.990934 9.137558 10.837082 6.999124 8.928307 39 H 9.422415 7.414283 9.463179 4.995839 8.072103 40 H 7.124631 6.525032 7.563257 2.752269 5.623769 41 H 3.367015 5.154886 4.126834 3.169617 4.522626 42 H 3.386796 7.795909 4.661749 6.930430 6.063049 43 H 2.135608 7.883430 3.961539 6.556503 4.572245 44 H 2.821538 5.160978 2.696111 3.633648 2.562628 45 H 4.113758 4.605359 3.796676 2.539780 3.070309 46 H 4.259053 7.389840 6.180290 2.647890 3.061399 47 H 4.432779 8.586475 6.758265 3.889067 2.512481 48 H 3.076919 7.833381 5.640910 3.742917 2.474052 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.726933 2.457370 0.000000 39 H 6.291926 4.957359 4.303495 0.000000 40 H 4.747541 4.298121 4.956558 2.472088 0.000000 41 H 8.219272 8.790159 10.065023 7.332659 5.455281 42 H 11.095129 12.212165 13.878740 11.571361 9.507690 43 H 9.719409 11.124093 13.085637 11.529058 9.238536 44 H 5.985610 7.000300 8.945471 8.242289 6.075820 45 H 4.836195 5.447451 7.241234 6.598848 4.561173 46 H 5.816711 6.899090 8.475613 6.380539 4.040526 47 H 5.393117 7.007451 8.908360 7.555859 5.157731 48 H 6.714363 8.125886 9.936734 8.085567 5.700082 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950468 2.518477 0.000000 44 H 4.475751 5.984535 4.538653 0.000000 45 H 4.538543 7.176719 6.087413 1.771969 0.000000 46 H 3.518040 6.436197 6.082898 4.762059 4.411270 47 H 4.911850 6.909577 6.006123 4.906851 4.852982 48 H 3.563850 5.172360 4.574026 4.424148 4.756266 46 47 48 46 H 0.000000 47 H 1.775954 0.000000 48 H 1.774639 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319125 0.0729730 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 3126.4861912071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4437347330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000195 0.000023 -0.000007 Rot= 1.000000 0.000000 -0.000003 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3665 3568. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2802 2683. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001947 0.000002054 0.000003092 2 9 -0.000000331 0.000005985 0.000001408 3 9 0.000001701 -0.000000925 -0.000002290 4 8 0.000000986 0.000001746 -0.000004322 5 7 -0.000002826 0.000006369 0.000003613 6 7 0.000004679 -0.000003400 0.000001580 7 7 0.000001299 0.000002523 -0.000002208 8 7 -0.000000683 -0.000000073 -0.000005920 9 7 0.000003136 -0.000005857 0.000003531 10 6 0.000003181 0.000000710 -0.000004331 11 6 0.000007742 -0.000004542 -0.000001063 12 6 -0.000001909 0.000000544 0.000002249 13 6 -0.000008799 0.000002876 0.000000212 14 6 -0.000000001 0.000005261 -0.000003054 15 6 -0.000004213 0.000000580 0.000002984 16 6 0.000000552 -0.000001658 -0.000000216 17 6 -0.000003163 -0.000002561 0.000002023 18 6 -0.000001827 0.000004147 -0.000000731 19 6 -0.000006421 0.000002898 -0.000010154 20 6 0.000000747 0.000000282 -0.000002311 21 6 -0.000001642 -0.000000443 0.000000923 22 6 0.000003662 -0.000004626 0.000003892 23 6 0.000001542 -0.000002383 0.000004254 24 6 0.000000843 -0.000005393 0.000001270 25 6 -0.000002345 0.000001187 -0.000005080 26 6 0.000006531 -0.000007622 0.000000664 27 6 -0.000002344 0.000001447 -0.000000367 28 6 -0.000007127 0.000003146 0.000000612 29 6 0.000001389 -0.000000980 0.000000730 30 6 0.000000988 0.000002827 -0.000002559 31 6 -0.000006639 0.000000316 -0.000004296 32 1 0.000002664 -0.000002501 -0.000000232 33 1 0.000004439 -0.000000321 0.000003803 34 1 -0.000001143 -0.000004665 0.000001702 35 1 0.000003573 -0.000000694 0.000002394 36 1 0.000001111 0.000001754 0.000001084 37 1 0.000002970 0.000000458 -0.000001290 38 1 0.000002177 -0.000001012 -0.000003233 39 1 -0.000001821 -0.000000788 -0.000000263 40 1 -0.000002811 -0.000000558 0.000000781 41 1 0.000000352 -0.000001390 0.000001159 42 1 -0.000001379 0.000000040 0.000001520 43 1 -0.000000918 0.000001559 0.000001876 44 1 0.000003224 -0.000003495 0.000003495 45 1 0.000000157 0.000002683 -0.000000048 46 1 -0.000000001 -0.000001077 -0.000000528 47 1 -0.000001674 0.000001980 0.000000167 48 1 -0.000001576 0.000003592 0.000003479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010154 RMS 0.000003105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010067 RMS 0.000002217 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 DE= 3.24D-09 DEPred=-1.02D-09 R=-3.18D+00 Trust test=-3.18D+00 RLast= 7.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 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 0.00031 0.00293 0.00448 0.00537 Eigenvalues --- 0.00628 0.00761 0.00967 0.00982 0.01497 Eigenvalues --- 0.01562 0.01636 0.01809 0.01954 0.02014 Eigenvalues --- 0.02045 0.02067 0.02119 0.02145 0.02159 Eigenvalues --- 0.02199 0.02210 0.02234 0.02243 0.02250 Eigenvalues --- 0.02284 0.02295 0.02366 0.02427 0.02490 Eigenvalues --- 0.02551 0.02899 0.03078 0.04240 0.04759 Eigenvalues --- 0.04971 0.05042 0.05243 0.05447 0.05487 Eigenvalues --- 0.05621 0.05885 0.06511 0.06702 0.07187 Eigenvalues --- 0.07681 0.08194 0.08339 0.08856 0.10864 Eigenvalues --- 0.12142 0.13023 0.14596 0.14767 0.15344 Eigenvalues --- 0.15541 0.15783 0.15836 0.15912 0.15949 Eigenvalues --- 0.15983 0.16004 0.16058 0.16110 0.16517 Eigenvalues --- 0.17417 0.18233 0.18577 0.20026 0.21231 Eigenvalues --- 0.21774 0.22037 0.22085 0.22246 0.22603 Eigenvalues --- 0.23050 0.23464 0.24327 0.24553 0.24677 Eigenvalues --- 0.25055 0.25097 0.25341 0.25983 0.26794 Eigenvalues --- 0.27547 0.28326 0.29644 0.29997 0.31292 Eigenvalues --- 0.32149 0.33488 0.33703 0.34045 0.34522 Eigenvalues --- 0.34565 0.34662 0.34750 0.34950 0.35257 Eigenvalues --- 0.35441 0.35510 0.35574 0.35592 0.35647 Eigenvalues --- 0.35886 0.36010 0.36166 0.36851 0.37479 Eigenvalues --- 0.37969 0.39161 0.40082 0.40831 0.41177 Eigenvalues --- 0.42738 0.43150 0.44823 0.45504 0.45751 Eigenvalues --- 0.46118 0.46203 0.46753 0.47160 0.47434 Eigenvalues --- 0.48170 0.48874 0.49062 0.49628 0.50978 Eigenvalues --- 0.51868 0.53190 0.53877 0.55674 0.59728 Eigenvalues --- 0.62430 0.65101 1.27468 Eigenvalue 1 is 4.14D-08 Eigenvector: D65 D67 D63 D66 D68 1 0.34317 0.33203 0.32596 0.27452 0.26338 D64 D75 D76 D73 D74 1 0.25731 -0.21850 -0.21762 -0.21505 -0.21417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 84 83 82 81 80 RFO step: Lambda=-2.35308672D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01872 -0.05067 0.71768 0.00282 0.31145 Iteration 1 RMS(Cart)= 0.00010232 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 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 -0.00001 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54147 0.00000 0.00001 0.00000 0.00001 2.54148 R5 2.65407 0.00000 0.00001 0.00000 0.00001 2.65408 R6 1.84110 0.00000 0.00001 0.00000 0.00001 1.84111 R7 2.55557 0.00000 0.00002 0.00000 0.00002 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73567 0.00001 0.00002 0.00000 0.00002 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49732 0.00000 -0.00001 0.00000 -0.00001 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60715 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19181 0.00001 0.00001 0.00000 0.00001 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04182 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93578 0.00001 0.00002 0.00000 0.00002 2.93579 R19 2.06051 0.00000 -0.00001 0.00000 -0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 -0.00001 0.00000 -0.00001 2.95522 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 0.00000 -0.00001 0.00000 -0.00001 2.06379 R26 2.06364 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 -0.00001 0.00000 -0.00001 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00001 2.78674 R32 2.71259 -0.00001 -0.00001 0.00000 -0.00002 2.71258 R33 2.64608 0.00000 0.00001 0.00000 0.00001 2.64609 R34 2.64536 0.00000 -0.00001 0.00000 0.00000 2.64536 R35 2.61840 0.00000 0.00001 0.00000 0.00000 2.61840 R36 2.04922 0.00000 -0.00001 0.00000 -0.00001 2.04921 R37 2.64504 0.00000 -0.00001 0.00000 -0.00001 2.64503 R38 2.04821 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61938 0.00001 0.00001 0.00000 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 -0.00001 2.63380 R44 2.63593 0.00001 0.00002 0.00000 0.00002 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 -0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86061 0.00000 0.00001 0.00000 0.00001 1.86062 A3 1.91281 0.00000 -0.00001 0.00000 -0.00002 1.91279 A4 2.11299 0.00000 0.00001 0.00000 0.00001 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78573 0.00000 -0.00001 0.00000 -0.00001 1.78572 A8 1.95767 0.00000 -0.00001 0.00000 -0.00001 1.95766 A9 2.00892 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12278 0.00000 -0.00001 0.00000 -0.00001 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92892 0.00001 0.00002 0.00000 0.00002 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20987 0.00000 -0.00002 0.00000 -0.00002 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90062 0.00000 0.00001 0.00000 0.00001 1.90063 A17 1.86030 0.00000 0.00000 -0.00001 -0.00001 1.86029 A18 1.93135 0.00000 -0.00001 0.00000 -0.00001 1.93134 A19 1.91786 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89711 0.00000 -0.00002 0.00000 -0.00002 1.89708 A21 1.91354 0.00000 -0.00001 -0.00001 -0.00001 1.91353 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86966 0.00000 -0.00002 0.00000 -0.00002 1.86964 A24 1.91498 0.00000 0.00002 0.00000 0.00002 1.91501 A25 1.90806 0.00000 0.00003 0.00000 0.00003 1.90809 A26 1.92756 0.00000 -0.00002 0.00000 -0.00002 1.92754 A27 1.94412 0.00000 0.00001 0.00000 0.00001 1.94413 A28 1.92660 0.00000 0.00003 0.00000 0.00002 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 -0.00003 0.00000 -0.00002 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92284 0.00000 0.00001 0.00000 0.00001 1.92286 A34 1.92530 0.00000 0.00001 0.00000 0.00001 1.92530 A35 1.92880 0.00000 -0.00003 0.00000 -0.00003 1.92877 A36 1.89866 0.00000 0.00001 0.00000 0.00001 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15191 0.00000 0.00000 0.00000 0.00000 2.15191 A42 1.92596 0.00000 -0.00001 0.00000 0.00000 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00001 2.10972 A44 2.24730 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99294 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20846 -0.00001 -0.00002 0.00000 -0.00002 2.20844 A48 2.11337 0.00000 -0.00001 0.00000 -0.00001 2.11336 A49 2.09042 0.00000 0.00001 0.00000 0.00002 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00001 0.00000 0.00001 2.10630 A52 2.10030 0.00000 -0.00001 0.00000 -0.00001 2.10029 A53 2.07644 0.00000 0.00001 0.00000 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09920 0.00000 0.00001 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09186 0.00000 -0.00001 -0.00001 -0.00002 2.09185 A58 2.09284 0.00000 0.00001 0.00001 0.00002 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08787 0.00000 0.00001 0.00000 0.00001 2.08788 A61 2.09573 0.00000 -0.00001 0.00000 -0.00001 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10634 0.00000 -0.00001 0.00000 -0.00001 2.10633 A64 2.08527 0.00000 -0.00001 0.00000 -0.00001 2.08527 A65 2.09156 0.00000 0.00001 0.00000 0.00001 2.09157 A66 2.09925 0.00000 -0.00001 0.00000 -0.00001 2.09924 A67 2.13974 0.00001 0.00001 0.00000 0.00001 2.13976 A68 2.04377 0.00000 -0.00001 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 -0.00001 0.00000 -0.00001 2.08884 A71 2.10129 0.00000 0.00001 0.00000 0.00001 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00001 0.00000 0.00001 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00001 0.00000 0.00001 2.11828 A80 2.08328 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14155 0.00000 -0.00005 0.00000 -0.00005 3.14150 A85 3.14187 0.00000 0.00001 0.00000 0.00001 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12764 0.00000 -0.00002 0.00001 -0.00001 3.12763 D3 0.00804 0.00000 0.00003 0.00000 0.00002 0.00807 D4 -3.11307 0.00000 -0.00002 0.00000 -0.00002 -3.11310 D5 1.26436 0.00000 0.00012 0.00003 0.00015 1.26451 D6 -0.84905 0.00000 0.00010 0.00002 0.00013 -0.84892 D7 -2.95013 0.00000 0.00015 0.00002 0.00017 -2.94996 D8 0.00505 0.00000 0.00003 0.00000 0.00003 0.00508 D9 3.08676 0.00000 -0.00009 -0.00001 -0.00010 3.08666 D10 -0.00604 0.00000 -0.00004 0.00000 -0.00004 -0.00609 D11 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14014 D12 -3.08141 0.00000 0.00010 0.00001 0.00010 -3.08130 D13 0.06767 0.00000 0.00015 0.00001 0.00016 0.06783 D14 -1.58257 0.00000 -0.00001 -0.00002 -0.00002 -1.58259 D15 2.55900 0.00000 -0.00001 -0.00002 -0.00003 2.55897 D16 0.51528 0.00000 0.00001 -0.00002 -0.00001 0.51527 D17 1.48617 0.00000 -0.00016 -0.00003 -0.00019 1.48598 D18 -0.65545 0.00000 -0.00016 -0.00004 -0.00019 -0.65564 D19 -2.69917 0.00000 -0.00014 -0.00003 -0.00017 -2.69934 D20 -0.00261 0.00000 -0.00001 0.00000 -0.00001 -0.00262 D21 3.13202 0.00000 -0.00002 0.00000 -0.00002 3.13199 D22 -0.00084 0.00000 -0.00001 0.00000 -0.00001 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00409 0.00000 0.00003 0.00000 0.00003 0.00412 D25 3.13785 0.00000 -0.00003 0.00000 -0.00002 3.13783 D26 -0.00850 0.00000 -0.00002 0.00000 -0.00002 -0.00852 D27 -3.13583 0.00000 0.00000 -0.00001 -0.00001 -3.13584 D28 0.01511 0.00000 0.00005 0.00000 0.00004 0.01515 D29 -3.13635 0.00000 0.00005 0.00001 0.00006 -3.13630 D30 0.95274 0.00000 0.00000 -0.00001 -0.00001 0.95273 D31 3.07487 0.00000 0.00000 -0.00001 0.00000 3.07486 D32 -1.09202 0.00000 0.00001 -0.00001 0.00001 -1.09201 D33 3.07681 0.00000 0.00002 0.00000 0.00002 3.07682 D34 -1.08425 0.00000 0.00002 0.00000 0.00002 -1.08423 D35 1.03205 0.00000 0.00003 0.00000 0.00003 1.03208 D36 -1.11120 0.00000 -0.00001 0.00000 -0.00001 -1.11121 D37 1.01093 0.00000 -0.00001 0.00000 -0.00001 1.01092 D38 3.12723 0.00000 0.00000 0.00000 0.00000 3.12723 D39 -1.04230 0.00000 -0.00002 0.00000 -0.00002 -1.04233 D40 1.08950 0.00000 -0.00003 0.00000 -0.00003 1.08946 D41 -3.13057 0.00000 -0.00002 0.00000 -0.00002 -3.13060 D42 3.12832 0.00000 -0.00002 0.00000 -0.00002 3.12830 D43 -1.02306 0.00000 -0.00003 0.00000 -0.00003 -1.02309 D44 1.04005 0.00000 -0.00002 0.00000 -0.00002 1.04003 D45 1.02380 0.00000 -0.00006 0.00000 -0.00007 1.02373 D46 -3.12759 0.00000 -0.00008 0.00000 -0.00007 -3.12766 D47 -1.06447 0.00000 -0.00007 0.00000 -0.00007 -1.06454 D48 -0.02873 0.00000 -0.00007 0.00001 -0.00006 -0.02879 D49 -3.13841 0.00000 -0.00009 0.00000 -0.00009 -3.13849 D50 2.04351 0.00000 -0.00007 0.00000 -0.00007 2.04345 D51 -1.06616 0.00000 -0.00009 0.00000 -0.00010 -1.06626 D52 -2.13101 0.00000 -0.00003 0.00001 -0.00003 -2.13104 D53 1.04249 0.00000 -0.00006 0.00000 -0.00006 1.04244 D54 1.00706 0.00000 -0.00002 0.00000 -0.00002 1.00705 D55 3.10351 0.00000 0.00000 0.00000 0.00000 3.10351 D56 -1.08916 0.00000 -0.00001 0.00000 0.00000 -1.08917 D57 -1.13150 0.00000 -0.00004 0.00000 -0.00004 -1.13154 D58 0.96494 0.00000 -0.00002 0.00000 -0.00002 0.96492 D59 3.05545 0.00000 -0.00003 0.00000 -0.00002 3.05543 D60 3.08503 0.00000 -0.00002 0.00000 -0.00002 3.08501 D61 -1.10171 0.00000 0.00000 0.00000 0.00000 -1.10171 D62 0.98881 0.00000 -0.00001 0.00000 -0.00001 0.98880 D63 2.36959 0.00000 0.00007 -0.00004 0.00003 2.36962 D64 -0.78757 0.00000 0.00004 -0.00003 0.00002 -0.78755 D65 -1.76466 0.00000 0.00007 -0.00004 0.00004 -1.76462 D66 1.36137 0.00000 0.00005 -0.00003 0.00003 1.36139 D67 0.30957 0.00000 0.00006 -0.00004 0.00002 0.30959 D68 -2.84759 0.00000 0.00004 -0.00003 0.00001 -2.84758 D69 -0.01461 0.00000 -0.00005 0.00001 -0.00004 -0.01465 D70 3.13769 0.00000 -0.00005 -0.00001 -0.00006 3.13763 D71 3.10444 0.00000 0.00000 0.00001 0.00001 3.10445 D72 -0.02644 0.00000 0.00001 -0.00001 -0.00001 -0.02645 D73 2.83209 0.00000 -0.00013 0.00006 -0.00007 2.83202 D74 -0.30730 0.00000 -0.00012 0.00006 -0.00006 -0.30736 D75 -0.32070 0.00000 -0.00013 0.00008 -0.00006 -0.32076 D76 2.82309 0.00000 -0.00013 0.00008 -0.00005 2.82305 D77 3.13258 0.00000 0.00000 0.00001 0.00001 3.13259 D78 -0.02751 0.00000 -0.00003 0.00001 -0.00002 -0.02753 D79 -0.01120 0.00000 -0.00001 0.00000 0.00000 -0.01120 D80 3.11189 0.00000 -0.00004 0.00001 -0.00003 3.11186 D81 -3.13622 0.00000 0.00000 -0.00001 -0.00001 -3.13623 D82 -0.00115 0.00000 0.00000 -0.00001 -0.00001 -0.00116 D83 0.00753 0.00000 0.00001 -0.00001 0.00000 0.00753 D84 -3.14058 0.00000 0.00001 -0.00001 0.00000 -3.14058 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13923 0.00000 -0.00002 0.00000 -0.00001 3.13921 D87 -3.11607 0.00000 0.00004 0.00000 0.00004 -3.11603 D88 0.01589 0.00000 0.00001 0.00000 0.00001 0.01590 D89 3.13799 0.00000 -0.00002 0.00000 -0.00001 3.13798 D90 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D91 0.00601 0.00000 0.00001 0.00000 0.00001 0.00602 D92 -3.13156 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 3.14159 0.00000 0.00002 0.00000 0.00001 -3.14159 D94 0.00320 0.00000 -0.00002 0.00000 -0.00002 0.00317 D95 -0.00402 0.00000 0.00001 0.00000 0.00001 -0.00401 D96 3.14077 0.00000 -0.00002 0.00000 -0.00002 3.14075 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13506 0.00000 -0.00001 0.00000 0.00000 -3.13506 D99 3.13838 0.00000 0.00002 0.00000 0.00003 3.13840 D100 0.00332 0.00000 0.00003 0.00000 0.00003 0.00335 D101 -3.10961 0.00000 -0.00005 0.00000 -0.00005 -3.10966 D102 0.02726 0.00000 -0.00005 0.00000 -0.00005 0.02721 D103 0.00178 0.00000 -0.00002 0.00000 -0.00002 0.00176 D104 3.13865 0.00000 -0.00002 0.00000 -0.00002 3.13863 D105 -0.02225 0.00000 0.00012 0.00000 0.00011 -0.02214 D106 3.10865 0.00000 0.00007 0.00001 0.00007 3.10873 D107 -3.13288 0.00000 0.00009 -0.00001 0.00009 -3.13280 D108 -0.00198 0.00000 0.00004 0.00000 0.00004 -0.00193 D109 3.13918 0.00000 -0.00001 0.00000 -0.00001 3.13917 D110 -0.00042 0.00000 -0.00002 0.00000 -0.00002 -0.00044 D111 0.00235 0.00000 -0.00001 0.00000 -0.00001 0.00233 D112 -3.13725 0.00000 -0.00001 -0.00001 -0.00002 -3.13727 D113 -3.14046 0.00000 0.00003 0.00000 0.00003 -3.14042 D114 0.00061 0.00000 0.00002 0.00000 0.00002 0.00063 D115 -0.00087 0.00000 0.00004 0.00000 0.00004 -0.00083 D116 3.14020 0.00000 0.00002 0.00000 0.00003 3.14023 D117 0.00071 0.00000 -0.00002 0.00000 -0.00002 0.00069 D118 3.14118 0.00000 -0.00002 0.00000 -0.00002 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 -0.00001 -3.14036 D120 0.00012 0.00000 -0.00001 0.00000 -0.00001 0.00011 D121 3.13183 0.00000 -0.00007 0.00001 -0.00006 3.13176 D122 0.00073 0.00000 -0.00002 0.00000 -0.00003 0.00071 D123 -0.00867 0.00000 -0.00007 0.00000 -0.00006 -0.00873 D124 -3.13976 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000435 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-4.217267D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992879 7.927799 6.677316 2 9 0 -2.006971 10.812334 2.835622 3 9 0 2.412136 9.469361 -0.000023 4 8 0 1.072994 8.393457 4.471312 5 7 0 1.117209 11.169793 5.084389 6 7 0 2.151815 10.906677 5.914591 7 7 0 2.699492 12.551038 4.462212 8 7 0 -0.511396 7.358172 6.486239 9 7 0 3.789777 4.281732 11.978530 10 6 0 3.071486 11.759505 5.502968 11 6 0 1.463898 12.145442 4.227234 12 6 0 -0.104896 10.396178 5.145334 13 6 0 -0.064476 9.169041 4.193476 14 6 0 -1.365195 8.319471 4.372198 15 6 0 -1.373767 7.104263 3.433578 16 6 0 -1.499393 7.859342 5.800397 17 6 0 -2.209245 7.235738 8.040591 18 6 0 -0.890946 7.007110 7.765353 19 6 0 2.997831 4.744113 11.268389 20 6 0 0.109680 6.428942 8.681399 21 6 0 -0.108396 6.398389 10.064226 22 6 0 0.832819 5.843514 10.916350 23 6 0 2.017499 5.316073 10.389593 24 6 0 2.251266 5.348847 9.010505 25 6 0 1.300588 5.902552 8.167326 26 6 0 0.062500 9.652374 2.751392 27 6 0 1.188036 9.325426 1.997199 28 6 0 1.313337 9.799619 0.701623 29 6 0 0.353034 10.600190 0.105820 30 6 0 -0.775520 10.932521 0.846847 31 6 0 -0.899211 10.457724 2.141291 32 1 0 4.042603 11.816869 5.973980 33 1 0 0.794338 12.524836 3.468828 34 1 0 0.904589 7.946457 5.320454 35 1 0 -2.219787 8.957067 4.135872 36 1 0 -2.757759 7.022158 8.945820 37 1 0 -1.011565 6.825506 10.485858 38 1 0 0.658228 5.825334 11.985903 39 1 0 3.169972 4.940344 8.605388 40 1 0 1.475403 5.924233 7.098172 41 1 0 1.961333 8.705401 2.430229 42 1 0 0.485550 10.953699 -0.909419 43 1 0 -1.558838 11.555783 0.432503 44 1 0 -0.946257 11.045170 4.900747 45 1 0 -0.210249 10.061493 6.177647 46 1 0 -0.494603 6.482332 3.614709 47 1 0 -2.270382 6.502921 3.599988 48 1 0 -1.365043 7.426666 2.390003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904200 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649152 4.244130 4.789959 0.000000 5 N 5.471816 3.865907 5.515392 2.843564 0.000000 6 N 5.993608 5.175370 6.092315 3.092440 1.352359 7 N 7.660556 5.274437 5.430548 4.464421 2.190562 8 N 2.553183 5.243567 7.421304 2.764424 4.375614 9 N 9.348856 12.642936 13.126124 8.980285 10.105305 10 C 7.268948 5.814000 5.996867 4.048279 2.083787 11 C 6.607139 3.969974 5.092177 3.780182 1.344173 12 C 4.096378 3.020901 5.802511 2.419219 1.447665 13 C 4.035553 2.884003 4.879470 1.404479 2.488596 14 C 2.848918 2.997884 5.891247 2.441324 3.846281 15 C 3.717737 3.808976 5.631729 2.953905 5.045659 16 C 1.733255 4.215174 7.178934 2.944303 4.279995 17 C 1.718008 6.318596 9.539272 4.985294 5.939799 18 C 2.539610 6.326729 8.790568 4.077955 5.343050 19 C 8.191606 11.531822 12.233075 7.951287 9.114163 20 C 3.986076 7.607066 9.482223 4.744695 6.035666 21 C 4.704307 8.679875 10.820031 6.054475 7.004797 22 C 6.078620 9.902109 11.610694 6.935302 7.903284 23 C 6.760621 10.171909 11.195966 6.737093 7.951210 24 C 6.292521 9.279626 9.909295 5.591265 7.112235 25 C 4.975501 7.966993 8.981273 4.462838 6.105895 26 C 5.265204 2.373881 3.622785 2.358833 2.976213 27 C 6.429379 3.622420 2.346920 2.646325 3.596866 28 C 7.599744 4.074799 1.344893 4.030584 4.596137 29 C 7.843556 3.614754 2.351570 4.944243 5.068980 30 C 6.923828 2.342252 3.608209 4.795893 4.647094 31 C 5.599954 1.354613 4.065354 3.685076 3.637969 32 H 8.069545 6.888812 6.622532 4.774551 3.125381 33 H 6.765365 3.343792 4.897563 4.260389 2.133172 34 H 4.126946 4.781718 5.735801 0.974275 3.238955 35 H 2.848859 2.275513 6.230793 3.357466 4.114776 36 H 2.453890 7.229359 10.618131 6.047838 6.865049 37 H 4.432341 8.683994 11.343077 6.555808 7.251233 38 H 6.777318 10.756445 12.649804 7.952129 8.740984 39 H 7.114990 9.724774 9.753944 5.780302 7.444280 40 H 4.914971 7.361372 7.989354 3.627588 5.630233 41 H 6.571653 4.511202 2.587080 2.247771 3.718916 42 H 8.877730 4.500886 2.596534 5.987670 6.030872 43 H 7.363181 2.555097 4.506536 5.765312 5.380545 44 H 4.130722 2.333253 6.146505 3.360560 2.075366 45 H 3.541942 3.867959 6.737294 2.709361 2.045896 46 H 4.208362 4.652220 5.517043 2.616014 5.170125 47 H 3.467308 4.384597 6.609525 3.938464 5.954739 48 H 4.613246 3.474679 4.914459 3.348217 5.237584 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473406 6.432134 0.000000 9 N 9.129303 11.227875 7.624292 0.000000 10 C 1.320055 1.359440 5.759827 9.917961 0.000000 11 C 2.203394 1.321520 5.650031 11.284071 2.088249 12 C 2.438259 3.602037 3.345557 9.962304 3.475049 13 C 3.300539 4.376030 2.955630 9.967353 4.273117 14 C 4.630547 5.868214 2.474316 10.036601 5.726833 15 C 5.748348 6.878727 3.182278 10.375214 6.761208 16 C 4.757164 6.436877 1.302954 8.885040 6.016034 17 C 6.083955 8.071735 2.305144 7.760269 7.402035 18 C 5.281130 7.384925 1.379650 6.862049 6.588210 19 C 8.207076 10.361522 6.482047 1.159860 9.080817 20 C 5.645853 7.873292 2.463317 5.387457 6.876745 21 C 6.530902 8.781907 3.726336 4.831206 7.723878 22 C 7.238298 9.493748 4.871035 3.508702 8.325581 23 C 7.162300 9.377829 5.079532 2.595295 8.155232 24 C 6.362708 8.529914 4.247541 3.509263 7.353375 25 C 5.553437 7.738680 2.868478 4.832018 6.673738 26 C 3.993036 4.275849 4.420611 11.308248 4.589681 27 C 4.333034 4.331900 5.187450 11.481937 4.665034 28 C 5.394781 4.861457 6.538509 12.796424 5.475870 29 C 6.088626 5.318818 7.208861 13.881476 6.153308 30 C 5.852519 5.269361 6.681951 13.747337 6.096131 31 C 4.873203 4.766477 5.351280 12.526003 5.363016 32 H 2.099299 2.151370 6.393849 9.638301 1.080838 33 H 3.231553 2.148746 6.124062 12.220329 3.147834 34 H 3.266722 5.016016 1.926175 8.129237 4.389544 35 H 5.106439 6.101019 3.316518 10.930732 6.141676 36 H 6.955698 8.969550 3.347923 7.718646 8.262916 37 H 6.896333 9.101537 4.065815 5.634869 8.114484 38 H 8.056778 10.296008 5.827856 3.491327 9.114091 39 H 6.623757 8.678129 4.887653 3.492279 7.492374 40 H 5.165573 7.236105 2.525472 5.645532 6.256401 41 H 4.125855 4.411661 4.937675 10.680923 4.472328 42 H 7.024654 6.025566 8.283567 14.883961 6.960969 43 H 6.651584 5.946634 7.440753 14.657089 6.869572 44 H 3.262684 3.968808 4.036935 10.875161 4.124949 45 H 2.522475 4.196087 2.737492 9.113511 3.756092 46 H 5.645158 6.910116 3.002176 9.651531 6.643122 47 H 6.656297 7.875456 3.486536 10.576350 7.732307 48 H 6.074659 6.861026 4.184801 11.331489 6.938792 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346047 1.553554 0.000000 14 C 4.760550 2.549275 1.563835 0.000000 15 C 5.839155 3.921332 2.560274 1.535517 0.000000 16 C 5.443031 2.968041 2.521209 1.506480 2.487521 17 C 7.220725 4.774849 4.810196 3.917143 4.684002 18 C 6.668286 4.355245 4.256207 3.668883 4.359682 19 C 10.330077 8.891825 8.888875 8.909356 9.277146 20 C 7.372373 5.318718 5.261172 4.931387 5.495116 21 C 8.340936 6.338598 6.491852 6.137531 6.787114 22 C 9.211777 7.410175 7.553893 7.334000 7.902556 23 C 9.215282 7.603570 7.587611 7.528085 7.942572 24 C 8.348254 6.779867 6.569651 6.589180 6.879278 25 C 7.384083 5.594684 5.322108 5.229808 5.568182 26 C 3.218294 2.512413 1.526218 2.538100 3.003517 27 C 3.605779 3.567763 2.533155 3.629263 3.682335 28 C 4.237391 4.702534 3.806446 4.778963 4.684981 29 C 4.539590 5.064387 4.351027 5.133806 5.126141 30 C 4.232397 4.383421 3.849074 4.427622 4.658823 31 C 3.575449 3.107893 2.562996 3.125094 3.625040 32 H 3.131901 4.461700 5.200892 6.636397 7.615732 33 H 1.080476 2.854904 3.538931 4.812977 5.838196 34 H 4.374864 2.655346 1.924546 2.488021 3.075793 35 H 4.872743 2.750058 2.166476 1.092111 2.154495 36 H 8.144659 5.732834 5.869212 4.953814 5.683923 37 H 8.579045 6.487908 6.781092 6.303478 7.067075 38 H 10.039414 8.262467 8.510264 8.263381 8.882957 39 H 8.601882 7.243125 6.914369 7.064428 7.216352 40 H 6.851705 5.129250 4.619227 4.608372 4.789519 41 H 3.912870 3.807863 2.725418 3.871171 3.833177 42 H 5.363079 6.108967 5.433881 6.185457 6.094000 43 H 4.887188 5.066498 4.698359 5.102196 5.371847 44 H 2.733691 1.090367 2.190349 2.807901 4.226831 45 H 3.309037 1.090314 2.180517 2.761917 4.198679 46 H 6.023432 4.220530 2.781796 2.169516 1.092033 47 H 6.795317 4.715387 3.510905 2.171527 1.092348 48 H 5.800446 4.242383 2.824865 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431304 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734896 6.613661 5.702192 0.000000 20 C 3.596573 2.537512 1.474677 4.227597 0.000000 21 C 4.716937 3.034768 2.503546 3.719581 1.400250 22 C 5.972918 4.411625 3.775461 2.453546 2.420880 23 C 6.316444 5.202719 4.266766 1.435435 2.792163 24 C 5.538485 4.939357 3.764802 2.453793 2.421013 25 C 4.155872 3.756643 2.486855 3.720108 1.399864 26 C 3.866640 6.243122 5.748589 10.258968 6.749646 27 C 4.882212 7.240918 6.555025 10.498512 7.364170 28 C 6.137884 8.534782 7.909061 11.834365 8.745689 29 C 6.585738 8.991407 8.551383 12.879889 9.539345 30 C 5.874187 8.214117 7.955369 12.694215 9.079978 31 C 4.527788 6.848293 6.598248 11.451472 7.747384 32 H 6.812185 8.021424 7.119178 8.896415 7.199150 33 H 5.697740 7.609013 7.193442 11.235132 8.049819 34 H 2.452970 4.195263 3.175507 7.072100 3.772358 35 H 2.120049 4.267307 4.329120 9.790062 5.699092 36 H 3.489706 1.079779 2.208783 6.611402 2.940073 37 H 4.822897 2.753554 2.729227 4.584737 2.161140 38 H 6.859519 5.077118 4.648610 2.675370 3.403673 39 H 6.179927 5.875696 4.633382 2.675764 3.403981 40 H 3.778661 4.023037 2.686514 4.593602 2.150939 41 H 4.904128 7.143513 6.283568 9.740595 6.905651 42 H 7.650926 10.059216 9.629224 13.898544 10.611244 43 H 6.517783 8.773188 8.654894 13.585967 9.854580 44 H 3.356312 5.095639 4.951258 9.788055 6.059529 45 H 2.579472 3.930831 3.509047 8.030066 4.423410 46 H 2.771821 4.805834 4.202418 8.590536 5.102877 47 H 2.697426 4.501079 4.416709 9.468466 5.611677 48 H 3.440356 5.716491 5.412502 10.249707 6.538496 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789242 2.426712 1.399144 0.000000 25 C 2.414398 2.789162 2.407569 1.386120 0.000000 26 C 8.005946 9.042530 8.998202 7.904906 6.702713 27 C 8.679010 9.581291 9.337836 8.132041 7.056855 28 C 10.062208 10.964593 10.698354 9.472412 8.421639 29 C 10.818406 11.820479 11.681110 10.510629 9.378355 30 C 10.293856 11.396474 11.419695 10.343314 9.121415 31 C 8.937365 10.064419 10.147820 9.122074 7.867770 32 H 7.957439 8.391109 8.115358 7.366457 6.878122 33 H 9.046964 10.005355 10.067739 9.183008 8.135528 34 H 5.091761 5.978426 5.818389 4.709309 3.526903 35 H 6.793393 8.061482 8.385729 7.534694 6.162444 36 H 2.942625 4.261977 5.272409 5.281523 4.281325 37 H 1.084397 2.133398 3.385688 3.873404 3.401983 38 H 2.146845 1.083861 2.157584 3.408490 3.872998 39 H 3.873216 3.408598 2.157024 1.083981 2.147636 40 H 3.395691 3.872714 3.390748 2.142440 1.083569 41 H 8.239174 9.026527 8.651137 7.392601 6.419254 42 H 11.896407 12.887335 12.719959 11.529831 10.419485 43 H 11.021460 12.176251 12.282825 11.252780 9.998141 44 H 6.996864 8.149222 8.469582 7.717665 6.493486 45 H 5.341741 6.429202 6.724757 6.024381 4.851622 46 H 6.461615 7.448765 7.319143 6.159480 4.927999 47 H 6.817000 7.974574 8.117467 7.144990 5.828624 48 H 7.844120 8.946260 8.938100 7.824709 6.542628 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405790 1.385307 0.000000 29 C 2.825211 2.428903 1.384947 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559796 5.492779 6.270242 7.037651 7.091112 33 H 3.049809 3.543574 3.918366 3.899851 3.445969 34 H 3.196771 3.609144 4.993484 5.876983 5.634936 35 H 2.758454 4.040157 4.998692 5.055748 4.099514 36 H 7.296768 8.316109 9.604940 10.031198 9.209428 37 H 8.304623 9.118398 10.487219 11.129042 10.480163 38 H 10.013856 10.597431 11.981614 12.807372 12.337648 39 H 8.131967 8.174667 9.461984 10.593001 10.567310 40 H 5.898290 6.137639 7.480690 8.486299 8.320376 41 H 2.146036 1.081634 2.145994 3.402901 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162225 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752670 3.992908 4.928468 4.987734 4.059057 45 H 3.461357 4.469132 5.690056 6.121648 5.430990 46 H 3.332394 3.678423 4.770651 5.476089 5.248252 47 H 4.010176 4.743008 5.666726 5.989920 5.425473 48 H 2.668756 3.205900 3.956671 4.270894 3.875549 31 32 33 34 35 31 C 0.000000 32 H 6.399867 0.000000 33 H 2.983859 4.162719 0.000000 34 H 4.434775 5.025367 4.939861 0.000000 35 H 2.823871 7.125632 4.717931 3.490887 0.000000 36 H 7.845949 8.835497 8.537815 5.235494 5.212377 37 H 9.101507 8.415187 9.218587 5.622240 6.806296 38 H 10.990952 9.137599 10.837085 6.999148 8.928253 39 H 9.422541 7.414337 9.463213 4.995945 8.072183 40 H 7.124746 6.525142 7.563329 2.752362 5.623853 41 H 3.367021 5.154715 4.126578 3.169558 4.522645 42 H 3.386795 7.796080 4.661853 6.930398 6.063031 43 H 2.135603 7.883671 3.961789 6.556506 4.572212 44 H 2.821684 5.161014 2.696196 3.633704 2.562633 45 H 4.113859 4.605386 3.796703 2.539886 3.070317 46 H 4.258921 7.389837 6.180170 2.647823 3.061402 47 H 4.432649 8.586482 6.758193 3.888990 2.512482 48 H 3.076714 7.833352 5.640756 3.742854 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336575 0.000000 38 H 4.726887 2.457374 0.000000 39 H 6.291887 4.957344 4.303481 0.000000 40 H 4.747515 4.298107 4.956558 2.472105 0.000000 41 H 8.219249 8.790067 10.064977 7.332738 5.455338 42 H 11.095124 12.212111 13.878734 11.571435 9.507725 43 H 9.719451 11.124072 13.085659 11.529169 9.238621 44 H 5.985714 7.000235 8.945417 8.242366 6.075945 45 H 4.836335 5.447421 7.241210 6.598938 4.561327 46 H 5.816702 6.899109 8.475703 6.380730 4.040658 47 H 5.393057 7.007417 8.908392 7.556000 5.157818 48 H 6.714314 8.125836 9.936759 8.085739 5.700202 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518488 0.000000 44 H 4.475718 5.984686 4.538853 0.000000 45 H 4.538490 7.176815 6.087551 1.771949 0.000000 46 H 3.518046 6.435958 6.082675 4.762076 4.411338 47 H 4.911890 6.909366 6.005887 4.906864 4.853031 48 H 3.563924 5.172121 4.573726 4.424114 4.756271 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319111 0.0729725 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4762738863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338175458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000101 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000002 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3672 3473. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2802 2683. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000118 0.000001930 0.000001046 2 9 0.000000576 0.000001863 0.000001484 3 9 -0.000001601 -0.000000540 -0.000000554 4 8 -0.000000839 -0.000001216 0.000000363 5 7 0.000002981 -0.000000633 -0.000000332 6 7 0.000001895 -0.000001827 0.000000226 7 7 0.000002285 -0.000001541 -0.000000391 8 7 -0.000000253 -0.000000043 0.000001358 9 7 -0.000000264 -0.000002971 -0.000002061 10 6 0.000000921 -0.000001649 -0.000000697 11 6 0.000001897 0.000000548 -0.000000077 12 6 -0.000000045 -0.000000097 0.000000805 13 6 0.000000509 0.000000863 0.000000359 14 6 -0.000001123 0.000001046 0.000000575 15 6 -0.000001355 0.000001998 0.000000448 16 6 0.000000152 0.000001672 0.000000083 17 6 0.000000517 0.000000632 0.000001218 18 6 -0.000000051 0.000001054 -0.000000063 19 6 0.000000966 -0.000002904 -0.000001457 20 6 -0.000000257 -0.000000475 -0.000000081 21 6 0.000000194 0.000000042 -0.000000283 22 6 0.000000354 -0.000001191 -0.000000237 23 6 -0.000000888 -0.000001535 -0.000001039 24 6 -0.000000210 -0.000001730 -0.000001589 25 6 -0.000000993 -0.000001099 -0.000000790 26 6 -0.000000975 0.000000541 0.000000610 27 6 -0.000000545 -0.000000104 -0.000000560 28 6 -0.000000797 -0.000000254 -0.000000308 29 6 -0.000001076 0.000000933 0.000000167 30 6 -0.000000181 0.000001453 0.000000665 31 6 -0.000000071 0.000000650 0.000000861 32 1 0.000002176 -0.000002466 -0.000001106 33 1 0.000001468 0.000000052 0.000000177 34 1 -0.000000392 0.000000325 -0.000001179 35 1 -0.000000425 0.000001949 0.000000898 36 1 0.000000587 0.000001413 0.000001046 37 1 0.000000902 0.000000201 0.000000161 38 1 0.000000921 -0.000001125 -0.000000407 39 1 -0.000000939 -0.000002316 -0.000001691 40 1 -0.000000965 -0.000000851 -0.000000785 41 1 -0.000001067 -0.000000545 -0.000000741 42 1 -0.000001076 0.000000882 0.000000376 43 1 0.000000019 0.000001967 0.000001141 44 1 0.000001617 0.000000975 0.000000706 45 1 0.000001286 0.000000106 0.000000329 46 1 -0.000001935 0.000000554 0.000000077 47 1 -0.000002041 0.000002000 0.000000783 48 1 -0.000001976 0.000001464 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002981 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 0.000001069 RMS 0.000000253 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 DE= -3.69D-09 DEPred=-4.22D-09 R= 8.74D-01 Trust test= 8.74D-01 RLast= 6.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 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 0.00246 0.00286 0.00418 0.00564 Eigenvalues --- 0.00670 0.00893 0.01018 0.01154 0.01541 Eigenvalues --- 0.01551 0.01723 0.01851 0.02011 0.02039 Eigenvalues --- 0.02066 0.02096 0.02139 0.02157 0.02164 Eigenvalues --- 0.02176 0.02216 0.02234 0.02243 0.02247 Eigenvalues --- 0.02293 0.02338 0.02384 0.02451 0.02572 Eigenvalues --- 0.02614 0.02877 0.03184 0.04231 0.04718 Eigenvalues --- 0.04974 0.05006 0.05338 0.05459 0.05547 Eigenvalues --- 0.05847 0.06223 0.06323 0.06722 0.07199 Eigenvalues --- 0.08075 0.08321 0.08583 0.08987 0.11266 Eigenvalues --- 0.12425 0.13443 0.14299 0.14817 0.15183 Eigenvalues --- 0.15695 0.15748 0.15790 0.15920 0.15954 Eigenvalues --- 0.15973 0.16003 0.16088 0.16328 0.16808 Eigenvalues --- 0.17029 0.18522 0.19108 0.19991 0.21254 Eigenvalues --- 0.21754 0.21882 0.22165 0.22429 0.22528 Eigenvalues --- 0.22983 0.23490 0.24334 0.24677 0.24712 Eigenvalues --- 0.25024 0.25124 0.25507 0.26261 0.27516 Eigenvalues --- 0.27936 0.28510 0.29567 0.29800 0.31449 Eigenvalues --- 0.32003 0.33069 0.33563 0.33854 0.34500 Eigenvalues --- 0.34598 0.34652 0.34786 0.34942 0.35271 Eigenvalues --- 0.35430 0.35510 0.35568 0.35586 0.35644 Eigenvalues --- 0.35908 0.36006 0.36145 0.36826 0.37463 Eigenvalues --- 0.38043 0.38885 0.40020 0.40470 0.41139 Eigenvalues --- 0.42986 0.43170 0.44874 0.45639 0.45871 Eigenvalues --- 0.46186 0.46452 0.46977 0.47429 0.47724 Eigenvalues --- 0.48374 0.48853 0.48987 0.49940 0.51169 Eigenvalues --- 0.51443 0.53014 0.53453 0.55505 0.59151 Eigenvalues --- 0.62654 0.63965 1.26521 Eigenvalue 1 is 1.94D-06 Eigenvector: D107 D17 D19 D121 D75 1 -0.24898 -0.20329 -0.18907 0.18234 0.17855 D18 D52 D61 D62 D58 1 -0.17836 0.16935 -0.16774 -0.16170 -0.15877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 85 84 83 82 81 RFO step: Lambda=-4.25343568D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.16385 0.02687 0.08880 1.04636 0.00182 Iteration 1 RMS(Cart)= 0.00008383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00001 3.27539 R2 3.24656 0.00000 0.00000 0.00001 0.00001 3.24657 R3 2.55985 0.00000 0.00000 -0.00001 -0.00001 2.55984 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00001 0.00001 2.65409 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00001 0.00001 2.54013 R9 2.73569 0.00000 0.00000 0.00001 0.00001 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 -0.00001 2.60715 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06379 0.00000 0.00000 -0.00001 -0.00001 2.06378 R26 2.06364 0.00000 0.00000 0.00001 0.00001 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00001 0.00000 2.78674 R32 2.71258 0.00000 0.00000 -0.00001 -0.00001 2.71257 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00001 0.00000 2.64536 R35 2.61840 0.00000 0.00000 0.00000 0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00001 1.91280 A4 2.11300 0.00000 0.00000 -0.00001 -0.00001 2.11299 A5 2.25552 0.00000 0.00000 0.00001 0.00001 2.25552 A6 1.78838 0.00000 0.00000 -0.00001 -0.00001 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00001 0.00001 2.00894 A10 2.12277 0.00000 0.00000 -0.00001 -0.00001 2.12276 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 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 0.00001 1.95450 A16 1.90063 0.00000 -0.00001 0.00001 0.00001 1.90064 A17 1.86029 0.00000 0.00001 -0.00001 -0.00001 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 -0.00001 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00001 0.00001 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.91501 0.00000 -0.00001 -0.00001 -0.00001 1.91499 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00001 0.00001 1.92755 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 -0.00001 -0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 -0.00001 -0.00001 1.88994 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 -0.00001 -0.00001 2.14639 A41 2.15191 0.00000 0.00001 0.00001 0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10972 0.00000 0.00001 0.00002 0.00003 2.10975 A44 2.24729 0.00000 0.00000 -0.00002 -0.00002 2.24727 A45 1.99294 0.00000 0.00000 0.00000 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 -0.00001 0.00000 -0.00001 2.09042 A50 2.07939 0.00000 0.00000 0.00001 0.00001 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 -0.00001 -0.00001 2.10028 A53 2.07644 0.00000 0.00000 0.00001 0.00001 2.07646 A54 2.08794 0.00000 0.00000 0.00000 -0.00001 2.08793 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00001 -0.00001 -0.00001 2.09184 A58 2.09286 0.00000 -0.00001 0.00001 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00001 0.00001 2.09849 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 -0.00001 2.10633 A64 2.08527 0.00000 0.00000 -0.00001 -0.00001 2.08526 A65 2.09157 0.00000 0.00000 0.00001 0.00001 2.09158 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 -0.00001 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 -0.00001 2.08376 A82 2.05169 0.00000 0.00000 0.00001 0.00001 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00004 0.00004 3.14154 A85 3.14189 0.00000 0.00000 -0.00003 -0.00003 3.14186 D1 0.00026 0.00000 0.00000 0.00002 0.00002 0.00027 D2 3.12763 0.00000 -0.00002 0.00002 0.00001 3.12763 D3 0.00807 0.00000 0.00001 -0.00001 0.00000 0.00807 D4 -3.11310 0.00000 0.00001 -0.00003 -0.00002 -3.11312 D5 1.26451 0.00000 -0.00002 0.00000 -0.00003 1.26449 D6 -0.84892 0.00000 -0.00002 0.00000 -0.00001 -0.84894 D7 -2.94996 0.00000 -0.00002 -0.00001 -0.00003 -2.94999 D8 0.00508 0.00000 0.00000 -0.00003 -0.00003 0.00505 D9 3.08666 0.00000 0.00001 0.00004 0.00005 3.08671 D10 -0.00609 0.00000 0.00001 0.00002 0.00002 -0.00606 D11 -3.14014 0.00000 0.00000 0.00001 0.00002 -3.14013 D12 -3.08130 0.00000 -0.00001 -0.00006 -0.00006 -3.08137 D13 0.06783 0.00000 -0.00001 -0.00006 -0.00007 0.06775 D14 -1.58259 0.00000 0.00002 -0.00002 0.00000 -1.58259 D15 2.55897 0.00000 0.00003 -0.00003 0.00000 2.55897 D16 0.51527 0.00000 0.00003 -0.00002 0.00000 0.51527 D17 1.48598 0.00000 0.00004 0.00006 0.00010 1.48609 D18 -0.65564 0.00000 0.00005 0.00005 0.00010 -0.65554 D19 -2.69934 0.00000 0.00004 0.00006 0.00010 -2.69924 D20 -0.00262 0.00000 0.00000 0.00003 0.00003 -0.00259 D21 3.13199 0.00000 0.00000 0.00002 0.00003 3.13202 D22 -0.00086 0.00000 0.00001 -0.00002 -0.00002 -0.00087 D23 -3.13534 0.00000 0.00000 -0.00001 -0.00001 -3.13535 D24 0.00412 0.00000 -0.00001 0.00000 -0.00001 0.00412 D25 3.13783 0.00000 0.00000 0.00001 0.00000 3.13783 D26 -0.00852 0.00000 0.00000 -0.00003 -0.00003 -0.00855 D27 -3.13584 0.00000 0.00001 -0.00003 -0.00002 -3.13586 D28 0.01515 0.00000 0.00000 0.00002 0.00003 0.01517 D29 -3.13630 0.00000 -0.00002 0.00003 0.00001 -3.13629 D30 0.95273 0.00000 0.00001 0.00002 0.00003 0.95276 D31 3.07486 0.00000 0.00000 0.00002 0.00002 3.07489 D32 -1.09201 0.00000 0.00000 0.00002 0.00003 -1.09198 D33 3.07682 0.00000 0.00000 0.00004 0.00004 3.07687 D34 -1.08423 0.00000 0.00000 0.00004 0.00004 -1.08419 D35 1.03208 0.00000 -0.00001 0.00004 0.00004 1.03212 D36 -1.11121 0.00000 0.00000 0.00003 0.00003 -1.11118 D37 1.01092 0.00000 0.00000 0.00003 0.00003 1.01095 D38 3.12723 0.00000 0.00000 0.00003 0.00003 3.12726 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D40 1.08946 0.00000 0.00000 0.00001 0.00000 1.08947 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02309 0.00000 -0.00001 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 -0.00001 1.04002 D45 1.02373 0.00000 0.00000 0.00001 0.00001 1.02374 D46 -3.12766 0.00000 0.00000 0.00001 0.00001 -3.12765 D47 -1.06454 0.00000 0.00000 0.00001 0.00000 -1.06453 D48 -0.02879 0.00000 -0.00001 -0.00006 -0.00007 -0.02886 D49 -3.13849 0.00000 0.00000 -0.00001 -0.00001 -3.13850 D50 2.04345 0.00000 0.00000 -0.00006 -0.00006 2.04339 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 -0.00001 -0.00006 -0.00007 -2.13111 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04242 D54 1.00705 0.00000 0.00000 0.00006 0.00006 1.00711 D55 3.10351 0.00000 0.00000 0.00006 0.00006 3.10358 D56 -1.08917 0.00000 0.00000 0.00006 0.00006 -1.08911 D57 -1.13154 0.00000 0.00000 0.00006 0.00007 -1.13147 D58 0.96492 0.00000 0.00000 0.00007 0.00007 0.96500 D59 3.05543 0.00000 0.00000 0.00007 0.00007 3.05550 D60 3.08501 0.00000 0.00000 0.00007 0.00007 3.08508 D61 -1.10171 0.00000 0.00000 0.00007 0.00007 -1.10163 D62 0.98880 0.00000 0.00000 0.00007 0.00007 0.98887 D63 2.36962 0.00000 0.00005 -0.00004 0.00000 2.36962 D64 -0.78755 0.00000 0.00003 -0.00004 -0.00001 -0.78756 D65 -1.76462 0.00000 0.00004 -0.00005 0.00000 -1.76463 D66 1.36139 0.00000 0.00003 -0.00004 -0.00001 1.36138 D67 0.30959 0.00000 0.00004 -0.00005 0.00000 0.30959 D68 -2.84758 0.00000 0.00003 -0.00004 -0.00001 -2.84759 D69 -0.01465 0.00000 -0.00001 -0.00001 -0.00001 -0.01467 D70 3.13763 0.00000 0.00002 -0.00002 0.00000 3.13764 D71 3.10445 0.00000 -0.00001 0.00002 0.00001 3.10446 D72 -0.02645 0.00000 0.00002 0.00001 0.00003 -0.02642 D73 2.83202 0.00000 -0.00007 -0.00003 -0.00010 2.83191 D74 -0.30736 0.00000 -0.00008 0.00000 -0.00008 -0.30744 D75 -0.32076 0.00000 -0.00010 -0.00002 -0.00012 -0.32088 D76 2.82305 0.00000 -0.00010 0.00001 -0.00010 2.82295 D77 3.13259 0.00000 -0.00001 0.00001 0.00000 3.13259 D78 -0.02753 0.00000 -0.00001 0.00001 0.00000 -0.02754 D79 -0.01120 0.00000 -0.00001 -0.00002 -0.00003 -0.01123 D80 3.11186 0.00000 -0.00001 -0.00002 -0.00003 3.11183 D81 -3.13623 0.00000 0.00001 -0.00004 -0.00002 -3.13625 D82 -0.00116 0.00000 0.00001 0.00000 0.00001 -0.00115 D83 0.00753 0.00000 0.00001 -0.00001 0.00000 0.00753 D84 -3.14058 0.00000 0.00001 0.00003 0.00003 -3.14054 D85 0.00728 0.00000 0.00000 0.00003 0.00003 0.00731 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00003 0.00003 -3.11600 D88 0.01590 0.00000 0.00000 0.00001 0.00001 0.01591 D89 3.13798 0.00000 0.00000 -0.00001 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D91 0.00602 0.00000 0.00000 0.00001 0.00001 0.00604 D92 -3.13155 0.00000 0.00001 0.00001 0.00002 -3.13153 D93 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D94 0.00317 0.00000 0.00000 -0.00002 -0.00001 0.00316 D95 -0.00401 0.00000 0.00000 -0.00002 -0.00002 -0.00403 D96 3.14075 0.00000 0.00000 -0.00002 -0.00002 3.14073 D97 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 D98 -3.13506 0.00000 0.00000 -0.00001 -0.00001 -3.13508 D99 3.13840 0.00000 0.00000 0.00003 0.00002 3.13842 D100 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00334 D101 -3.10966 0.00000 0.00001 0.00002 0.00002 -3.10964 D102 0.02721 0.00000 0.00000 0.00000 0.00001 0.02722 D103 0.00176 0.00000 0.00000 -0.00003 -0.00003 0.00173 D104 3.13863 0.00000 0.00000 -0.00005 -0.00005 3.13858 D105 -0.02214 0.00000 0.00000 0.00004 0.00004 -0.02210 D106 3.10873 0.00000 -0.00001 0.00001 0.00000 3.10873 D107 -3.13280 0.00000 0.00001 0.00009 0.00010 -3.13270 D108 -0.00193 0.00000 -0.00001 0.00006 0.00006 -0.00188 D109 3.13917 0.00000 0.00000 -0.00002 -0.00002 3.13914 D110 -0.00044 0.00000 0.00000 -0.00002 -0.00001 -0.00045 D111 0.00233 0.00000 0.00000 -0.00001 -0.00001 0.00233 D112 -3.13727 0.00000 0.00001 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00005 0.00005 -3.14037 D114 0.00063 0.00000 0.00000 0.00001 0.00001 0.00064 D115 -0.00083 0.00000 -0.00001 0.00005 0.00004 -0.00079 D116 3.14023 0.00000 -0.00001 0.00001 0.00001 3.14023 D117 0.00069 0.00000 0.00000 -0.00002 -0.00002 0.00067 D118 3.14116 0.00000 0.00000 -0.00004 -0.00004 3.14112 D119 -3.14036 0.00000 0.00000 0.00001 0.00002 -3.14034 D120 0.00011 0.00000 0.00000 0.00000 -0.00001 0.00011 D121 3.13176 0.00000 -0.00001 -0.00006 -0.00007 3.13169 D122 0.00071 0.00000 0.00000 -0.00004 -0.00003 0.00068 D123 -0.00873 0.00000 -0.00001 -0.00005 -0.00005 -0.00879 D124 -3.13978 0.00000 0.00001 -0.00002 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000467 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-3.028460D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992871 7.927788 6.677313 2 9 0 -2.006931 10.812346 2.835654 3 9 0 2.412224 9.469528 0.000011 4 8 0 1.072989 8.393384 4.471272 5 7 0 1.117214 11.169754 5.084352 6 7 0 2.151836 10.906635 5.914536 7 7 0 2.699417 12.551122 4.462254 8 7 0 -0.511393 7.358120 6.486228 9 7 0 3.789789 4.281760 11.978536 10 6 0 3.071459 11.759526 5.502940 11 6 0 1.463839 12.145494 4.227264 12 6 0 -0.104885 10.396118 5.145312 13 6 0 -0.064472 9.168991 4.193450 14 6 0 -1.365203 8.319436 4.372182 15 6 0 -1.373795 7.104231 3.433559 16 6 0 -1.499385 7.859309 5.800388 17 6 0 -2.209233 7.235733 8.040595 18 6 0 -0.890939 7.007093 7.765349 19 6 0 2.997808 4.744119 11.268415 20 6 0 0.109676 6.428921 8.681406 21 6 0 -0.108346 6.398515 10.064246 22 6 0 0.832861 5.843631 10.916379 23 6 0 2.017483 5.316070 10.389611 24 6 0 2.251208 5.348723 9.010511 25 6 0 1.300528 5.902409 8.167322 26 6 0 0.062506 9.652346 2.751371 27 6 0 1.188073 9.325465 1.997193 28 6 0 1.313384 9.799701 0.701633 29 6 0 0.353049 10.600241 0.105828 30 6 0 -0.775518 10.932528 0.846857 31 6 0 -0.899204 10.457708 2.141290 32 1 0 4.042584 11.816889 5.973933 33 1 0 0.794247 12.524913 3.468898 34 1 0 0.904588 7.946396 5.320419 35 1 0 -2.219795 8.957033 4.135874 36 1 0 -2.757715 7.022178 8.945849 37 1 0 -1.011461 6.825754 10.485867 38 1 0 0.658319 5.825557 11.985941 39 1 0 3.169881 4.940142 8.605398 40 1 0 1.475300 5.924014 7.098160 41 1 0 1.961392 8.705469 2.430226 42 1 0 0.485569 10.953782 -0.909399 43 1 0 -1.558842 11.555793 0.432528 44 1 0 -0.946265 11.045093 4.900751 45 1 0 -0.210210 10.061425 6.177624 46 1 0 -0.494665 6.482255 3.614721 47 1 0 -2.270445 6.502933 3.599927 48 1 0 -1.365014 7.426636 2.389985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904191 0.000000 3 F 8.728023 5.419683 0.000000 4 O 4.649152 4.244118 4.789971 0.000000 5 N 5.471807 3.865833 5.515283 2.843599 0.000000 6 N 5.993610 5.175302 6.092183 3.092467 1.352361 7 N 7.660538 5.274361 5.430499 4.464542 2.190559 8 N 2.553188 5.243568 7.421361 2.764432 4.375634 9 N 9.348848 12.642895 13.126145 8.980281 10.105291 10 C 7.268939 5.813916 5.996743 4.048350 2.083776 11 C 6.607120 3.969900 5.092141 3.780295 1.344178 12 C 4.096357 3.020852 5.802459 2.419228 1.447672 13 C 4.035552 2.883985 4.879475 1.404482 2.488602 14 C 2.848915 2.997888 5.891312 2.441325 3.846283 15 C 3.717740 3.808998 5.631858 2.953898 5.045664 16 C 1.733259 4.215172 7.178988 2.944298 4.279993 17 C 1.718012 6.318583 9.539324 4.985298 5.939793 18 C 2.539610 6.326712 8.790617 4.077960 5.343049 19 C 8.191594 11.531793 12.233125 7.951303 9.114169 20 C 3.986075 7.607053 9.482281 4.744714 6.035680 21 C 4.704304 8.679808 10.820038 6.054454 7.004718 22 C 6.078620 9.902054 11.610711 6.935294 7.903227 23 C 6.760612 10.171884 11.196018 6.737110 7.951218 24 C 6.292516 9.279644 9.909394 5.591319 7.112319 25 C 4.975496 7.967023 8.981380 4.462904 6.106000 26 C 5.265211 2.373873 3.622787 2.358839 2.976195 27 C 6.429410 3.622414 2.346921 2.646335 3.596801 28 C 7.599779 4.074799 1.344893 4.030596 4.596059 29 C 7.843570 3.614754 2.351576 4.944253 5.068924 30 C 6.923824 2.342250 3.608215 4.795896 4.647050 31 C 5.599950 1.354610 4.065358 3.685078 3.637934 32 H 8.069540 6.888725 6.622381 4.774607 3.125368 33 H 6.765334 3.343723 4.897592 4.260515 2.133180 34 H 4.126947 4.781701 5.735821 0.974273 3.238978 35 H 2.848842 2.275537 6.230860 3.357472 4.114775 36 H 2.453912 7.229352 10.618183 6.047837 6.865029 37 H 4.432330 8.683872 11.343031 6.555741 7.251067 38 H 6.777323 10.756365 12.649792 7.952103 8.740879 39 H 7.114988 9.724819 9.754079 5.780383 7.444412 40 H 4.914954 7.361432 7.989507 3.627696 5.630403 41 H 6.571701 4.511196 2.587080 2.247783 3.718833 42 H 8.877746 4.500887 2.596544 5.987681 6.030810 43 H 7.363164 2.555095 4.506544 5.765312 5.380498 44 H 4.130661 2.333198 6.146472 3.360566 2.075378 45 H 3.541934 3.867927 6.737241 2.709354 2.045896 46 H 4.208333 4.652266 5.517240 2.616033 5.170166 47 H 3.467335 4.384585 6.609650 3.938476 5.954743 48 H 4.613269 3.474724 4.914561 3.348166 5.237557 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 4.473430 6.432188 0.000000 9 N 9.129291 11.227900 7.624277 0.000000 10 C 1.320054 1.359436 5.759867 9.917980 0.000000 11 C 2.203406 1.321518 5.650080 11.284085 2.088245 12 C 2.438262 3.602044 3.345555 9.962269 3.475046 13 C 3.300540 4.376088 2.955643 9.967343 4.273137 14 C 4.630552 5.868255 2.474331 10.036602 5.726850 15 C 5.748356 6.878800 3.182293 10.375238 6.761242 16 C 4.757166 6.436897 1.302957 8.885028 6.016044 17 C 6.083960 8.071724 2.305145 7.760258 7.402034 18 C 5.281138 7.384941 1.379646 6.862040 6.588226 19 C 8.207088 10.361572 6.482037 1.159862 9.080863 20 C 5.645875 7.873331 2.463319 5.387448 6.876784 21 C 6.530824 8.781823 3.726325 4.831212 7.723802 22 C 7.238241 9.493692 4.871030 3.508709 8.325531 23 C 7.162315 9.377876 5.079525 2.595293 8.155277 24 C 6.362808 8.530070 4.247546 3.509246 7.353521 25 C 5.553562 7.738851 2.868489 4.832005 6.673901 26 C 3.993013 4.275901 4.420633 11.308245 4.589678 27 C 4.332957 4.331923 5.187492 11.481946 4.664983 28 C 5.394689 4.861449 6.538553 12.796437 5.475792 29 C 6.088563 5.318818 7.208891 13.881483 6.153252 30 C 5.852473 5.269357 6.681966 13.747328 6.096087 31 C 4.873168 4.766480 5.351293 12.525989 5.362984 32 H 2.099290 2.151364 6.393886 9.638326 1.080836 33 H 3.231566 2.148748 6.124111 12.220343 3.147832 34 H 3.266744 5.016110 1.926183 8.129235 4.389603 35 H 5.106441 6.101037 3.316523 10.930719 6.141678 36 H 6.955685 8.969512 3.347918 7.718607 8.262891 37 H 6.896166 9.101339 4.065783 5.634888 8.114303 38 H 8.056669 10.295882 5.827848 3.491342 9.113975 39 H 6.623910 8.678363 4.887665 3.492251 7.492592 40 H 5.165770 7.236368 2.525484 5.645522 6.256649 41 H 4.125750 4.411674 4.937729 10.680939 4.472257 42 H 7.024582 6.025552 8.283600 14.883972 6.960901 43 H 6.651537 5.946608 7.440759 14.657070 6.869518 44 H 3.262692 3.968803 4.036908 10.875105 4.124943 45 H 2.522470 4.196071 2.737482 9.113457 3.756075 46 H 5.645197 6.910254 3.002161 9.651534 6.643207 47 H 6.656318 7.875514 3.486595 10.576442 7.732346 48 H 6.074626 6.861068 4.184803 11.331485 6.938784 11 12 13 14 15 11 C 0.000000 12 C 2.522701 0.000000 13 C 3.346109 1.553549 0.000000 14 C 4.760588 2.549263 1.563839 0.000000 15 C 5.839217 3.921320 2.560272 1.535517 0.000000 16 C 5.443049 2.968022 2.521209 1.506484 2.487528 17 C 7.220713 4.774828 4.810199 3.917148 4.684019 18 C 6.668297 4.355223 4.256209 3.668889 4.359701 19 C 10.330113 8.891805 8.888880 8.909365 9.277177 20 C 7.372404 5.318708 5.261185 4.931402 5.495146 21 C 8.340857 6.338514 6.491819 6.137525 6.787150 22 C 9.211724 7.410110 7.553874 7.334004 7.902597 23 C 9.215317 7.603552 7.587618 7.528095 7.942603 24 C 8.348383 6.779908 6.569696 6.589208 6.879306 25 C 7.384229 5.594744 5.322166 5.229840 5.568204 26 C 3.218350 2.512403 1.526219 2.538116 3.003536 27 C 3.605805 3.567729 2.533160 3.629310 3.682417 28 C 4.237388 4.702498 3.806451 4.779011 4.685073 29 C 4.539592 5.064362 4.351028 5.133833 5.126194 30 C 4.232394 4.383401 3.849069 4.427629 4.658844 31 C 3.575455 3.107874 2.562992 3.125099 3.625052 32 H 3.131894 4.461693 5.200903 6.636410 7.615760 33 H 1.080478 2.854920 3.539009 4.813023 5.838274 34 H 4.374948 2.655341 1.924546 2.488024 3.075794 35 H 4.872760 2.750050 2.166485 1.092107 2.154492 36 H 8.144625 5.732806 5.869213 4.953826 5.683952 37 H 8.578861 6.487751 6.781008 6.303440 7.067099 38 H 10.039300 8.262368 8.510224 8.263377 8.883003 39 H 8.602077 7.243201 6.914440 7.064469 7.216383 40 H 6.851933 5.129359 4.619320 4.608412 4.789526 41 H 3.912885 3.807819 2.725424 3.871234 3.833290 42 H 5.363068 6.108940 5.433883 6.185486 6.094059 43 H 4.887163 5.066474 4.698350 5.102193 5.371855 44 H 2.733691 1.090366 2.190341 2.807864 4.226799 45 H 3.309031 1.090313 2.180511 2.761912 4.198669 46 H 6.023555 4.220540 2.781823 2.169520 1.092036 47 H 6.795360 4.715374 3.510905 2.171526 1.092345 48 H 5.800484 4.242355 2.824836 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226555 1.365993 0.000000 19 C 7.734887 6.613641 5.702182 0.000000 20 C 3.596575 2.537504 1.474678 4.227586 0.000000 21 C 4.716926 3.034769 2.503547 3.719576 1.400251 22 C 5.972913 4.411624 3.775463 2.453539 2.420881 23 C 6.316438 5.202702 4.266759 1.435431 2.792155 24 C 5.538491 4.939340 3.764799 2.453790 2.421012 25 C 4.155881 3.756626 2.486853 3.720104 1.399866 26 C 3.866651 6.243133 5.748599 10.258983 6.749667 27 C 4.882247 7.240951 6.555056 10.498545 7.364212 28 C 6.137923 8.534819 7.909095 11.834402 8.745733 29 C 6.585760 8.991425 8.551402 12.879917 9.539375 30 C 5.874192 8.214116 7.955369 12.694222 9.079990 31 C 4.527791 6.848292 6.598246 11.451473 7.747392 32 H 6.812193 8.021427 7.119197 8.896470 7.199192 33 H 5.697759 7.608990 7.193448 11.235164 8.049845 34 H 2.452965 4.195268 3.175514 7.072115 3.772380 35 H 2.120046 4.267298 4.329112 9.790055 5.699092 36 H 3.489714 1.079779 2.208769 6.611348 2.940037 37 H 4.822864 2.753561 2.729218 4.584739 2.161135 38 H 6.859512 5.077126 4.648616 2.675363 3.403676 39 H 6.179940 5.875679 4.633382 2.675761 3.403982 40 H 3.778668 4.023006 2.686501 4.593606 2.150937 41 H 4.904177 7.143562 6.283614 9.740638 6.905706 42 H 7.650951 10.059237 9.629246 13.898576 10.611277 43 H 6.517779 8.773175 8.654884 13.585964 9.854580 44 H 3.356264 5.095580 4.951205 9.788010 6.059489 45 H 2.579456 3.930813 3.509018 8.030024 4.423385 46 H 2.771801 4.805812 4.202404 8.590548 5.102879 47 H 2.697465 4.501141 4.416780 9.468560 5.611763 48 H 3.440365 5.716515 5.412513 10.249714 6.538511 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407633 1.399690 0.000000 24 C 2.789250 2.426721 1.399146 0.000000 25 C 2.414408 2.789172 2.407568 1.386120 0.000000 26 C 8.005919 9.042517 8.998218 7.904962 6.702780 27 C 8.679003 9.581296 9.337872 8.132120 7.056944 28 C 10.062202 10.964599 10.698393 9.472496 8.421732 29 C 10.818386 11.820472 11.681138 10.510701 9.378434 30 C 10.293817 11.396449 11.419703 10.343366 9.121474 31 C 8.937323 10.064390 10.147822 9.122118 7.867823 32 H 7.957365 8.391061 8.115410 7.366615 6.878292 33 H 9.046881 10.005299 10.067770 9.183133 8.135667 34 H 5.091745 5.978422 5.818406 4.709360 3.526969 35 H 6.793366 8.061466 8.385723 7.534710 6.162465 36 H 2.942605 4.261948 5.272359 5.281472 4.281276 37 H 1.084396 2.133408 3.385692 3.873410 3.401986 38 H 2.146851 1.083862 2.157586 3.408497 3.873008 39 H 3.873224 3.408605 2.157026 1.083981 2.147638 40 H 3.395696 3.872723 3.390753 2.142448 1.083568 41 H 8.239182 9.026543 8.651183 7.392692 6.419358 42 H 11.896389 12.887330 12.719991 11.529909 10.419568 43 H 11.021408 12.176213 12.282822 11.252822 9.998189 44 H 6.996748 8.149128 8.469539 7.717681 6.493517 45 H 5.341640 6.429120 6.724718 6.024400 4.851664 46 H 6.461627 7.448783 7.319153 6.159486 4.927993 47 H 6.817110 7.974688 8.117559 7.145066 5.828685 48 H 7.844140 8.946282 8.938109 7.824714 6.542630 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825211 2.428904 1.384951 0.000000 30 C 2.443016 2.785967 2.380735 1.390396 0.000000 31 C 1.394881 2.378963 2.720502 2.394067 1.384309 32 H 5.559782 5.492713 6.270146 7.037582 7.091059 33 H 3.049907 3.543654 3.918423 3.899905 3.446005 34 H 3.196776 3.609159 4.993500 5.876993 5.634936 35 H 2.758479 4.040206 4.998745 5.055782 4.099531 36 H 7.296779 8.316141 9.604977 10.031219 9.209431 37 H 8.304544 9.118339 10.487159 11.128964 10.480066 38 H 10.013820 10.597410 11.981592 12.807337 12.337595 39 H 8.132052 8.174778 9.462103 10.593108 10.567394 40 H 5.898391 6.137771 7.480824 8.486415 8.320468 41 H 2.146038 1.081636 2.145995 3.402903 3.867496 42 H 3.908191 3.404880 2.147698 1.083162 2.162227 43 H 3.410119 3.868860 3.377271 2.162207 1.083385 44 H 2.752671 3.992890 4.928449 4.987725 4.059050 45 H 3.461348 4.469098 5.690019 6.121625 5.430974 46 H 3.332460 3.678565 4.770804 5.476199 5.248322 47 H 4.010175 4.743078 5.666799 5.989940 5.425451 48 H 2.668745 3.205946 3.956739 4.270934 3.875569 31 32 33 34 35 31 C 0.000000 32 H 6.399828 0.000000 33 H 2.983899 4.162715 0.000000 34 H 4.434774 5.025417 4.939952 0.000000 35 H 2.823889 7.125631 4.717952 3.490888 0.000000 36 H 7.845951 8.835474 8.537770 5.235492 5.212377 37 H 9.101410 8.415007 9.218398 5.622182 6.806235 38 H 10.990899 9.137480 10.836968 6.999128 8.928227 39 H 9.422615 7.414571 9.463404 4.996018 8.072215 40 H 7.124831 6.525397 7.563548 2.752472 5.623884 41 H 3.367022 5.154624 4.126647 3.169581 4.522703 42 H 3.386796 7.795997 4.661890 6.930410 6.063067 43 H 2.135598 7.883610 3.961787 6.556501 4.572218 44 H 2.821677 5.161008 2.696192 3.633690 2.562598 45 H 4.113848 4.605366 3.796697 2.539866 3.070319 46 H 4.258976 7.389913 6.180313 2.647833 3.061404 47 H 4.432625 8.586522 6.758236 3.889024 2.512451 48 H 3.076723 7.833334 5.640824 3.742818 2.474044 36 37 38 39 40 36 H 0.000000 37 H 2.336588 0.000000 38 H 4.726876 2.457393 0.000000 39 H 6.291834 4.957350 4.303485 0.000000 40 H 4.747456 4.298101 4.956567 2.472119 0.000000 41 H 8.219293 8.790025 10.064968 7.332863 5.455491 42 H 11.095148 12.212035 13.878701 11.571549 9.507846 43 H 9.719444 11.123961 13.085593 11.529243 9.238701 44 H 5.985651 7.000043 8.945288 8.242420 6.076021 45 H 4.836308 5.447250 7.241096 6.598987 4.561414 46 H 5.816686 6.899110 8.475727 6.380741 4.040636 47 H 5.393137 7.007526 8.908520 7.556070 5.157847 48 H 6.714354 8.125845 9.936786 8.085745 5.700190 41 42 43 44 45 41 H 0.000000 42 H 4.287897 0.000000 43 H 4.950474 2.518492 0.000000 44 H 4.475690 5.984675 4.538841 0.000000 45 H 4.538443 7.176790 6.087534 1.771944 0.000000 46 H 3.518227 6.436076 6.082730 4.762069 4.411331 47 H 4.912007 6.909392 6.005846 4.906813 4.853036 48 H 3.563988 5.172171 4.573745 4.424085 4.756248 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774638 1.771156 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729723 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4737195397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4312633723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000135 0.000025 -0.000043 Rot= 1.000000 -0.000001 0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3650 1033. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3065 812. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002277 0.000001479 0.000003529 2 9 -0.000003903 0.000000083 0.000000591 3 9 -0.000002894 -0.000000824 -0.000000805 4 8 -0.000002705 0.000001854 -0.000001385 5 7 -0.000005038 0.000001662 0.000000924 6 7 0.000000069 -0.000000538 -0.000008193 7 7 0.000003449 -0.000001333 -0.000002491 8 7 -0.000000873 0.000004106 -0.000002490 9 7 -0.000004344 -0.000002127 -0.000003433 10 6 0.000006945 -0.000000942 0.000004864 11 6 -0.000000985 -0.000006321 0.000003051 12 6 0.000004901 0.000001560 0.000001984 13 6 0.000000260 -0.000000106 -0.000000720 14 6 0.000003766 -0.000001782 0.000001542 15 6 0.000001266 0.000000735 0.000001040 16 6 -0.000001711 -0.000000979 0.000000171 17 6 0.000000824 0.000002639 0.000000193 18 6 -0.000000773 -0.000002125 0.000001981 19 6 0.000008360 -0.000004112 0.000000047 20 6 0.000001645 0.000000977 -0.000001183 21 6 0.000002749 -0.000002783 -0.000001638 22 6 -0.000001036 0.000001549 -0.000003723 23 6 -0.000003010 -0.000001797 -0.000000351 24 6 -0.000001971 -0.000002123 -0.000001377 25 6 -0.000001884 0.000001645 0.000002225 26 6 0.000001876 0.000001214 0.000002960 27 6 -0.000000932 -0.000001416 -0.000000441 28 6 -0.000003376 0.000000999 -0.000000676 29 6 0.000001030 0.000000513 0.000001901 30 6 0.000000869 0.000001803 -0.000001214 31 6 0.000002560 0.000001208 0.000001829 32 1 0.000003396 -0.000001454 -0.000000550 33 1 0.000001857 -0.000000550 0.000000836 34 1 -0.000000209 -0.000000797 0.000000231 35 1 -0.000001560 0.000004068 -0.000000206 36 1 -0.000001532 0.000001526 -0.000000322 37 1 0.000000239 -0.000000194 0.000001522 38 1 0.000000705 -0.000001458 -0.000000592 39 1 -0.000000955 -0.000002832 -0.000001716 40 1 -0.000000541 -0.000001971 -0.000000987 41 1 -0.000001925 -0.000000835 -0.000001070 42 1 -0.000001278 0.000000540 0.000000690 43 1 -0.000000133 0.000002194 0.000000437 44 1 0.000002319 0.000002236 0.000000278 45 1 0.000001202 -0.000000263 0.000001323 46 1 -0.000003944 0.000002108 -0.000000311 47 1 -0.000003064 0.000000937 0.000001505 48 1 -0.000001988 0.000002025 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008360 RMS 0.000002321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005324 RMS 0.000001272 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 DE= 1.59D-09 DEPred=-3.03D-10 R=-5.25D+00 Trust test=-5.25D+00 RLast= 4.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 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 0.00249 0.00326 0.00437 0.00612 Eigenvalues --- 0.00776 0.00906 0.00988 0.01308 0.01577 Eigenvalues --- 0.01620 0.01746 0.01876 0.02022 0.02031 Eigenvalues --- 0.02064 0.02095 0.02121 0.02163 0.02165 Eigenvalues --- 0.02213 0.02225 0.02242 0.02246 0.02256 Eigenvalues --- 0.02283 0.02307 0.02376 0.02457 0.02549 Eigenvalues --- 0.02583 0.03049 0.03269 0.04390 0.04750 Eigenvalues --- 0.04967 0.05038 0.05254 0.05470 0.05547 Eigenvalues --- 0.05824 0.05918 0.06201 0.06666 0.07116 Eigenvalues --- 0.07714 0.08295 0.08401 0.09033 0.11925 Eigenvalues --- 0.12578 0.13799 0.14565 0.14945 0.15197 Eigenvalues --- 0.15641 0.15790 0.15799 0.15924 0.15952 Eigenvalues --- 0.15989 0.16007 0.16078 0.16501 0.16956 Eigenvalues --- 0.17414 0.18499 0.18996 0.20573 0.21164 Eigenvalues --- 0.21796 0.22045 0.22292 0.22376 0.22545 Eigenvalues --- 0.23189 0.23824 0.24649 0.24682 0.24946 Eigenvalues --- 0.25085 0.25206 0.25538 0.26027 0.26908 Eigenvalues --- 0.27976 0.28670 0.29664 0.30183 0.31818 Eigenvalues --- 0.32710 0.33219 0.33855 0.34195 0.34497 Eigenvalues --- 0.34606 0.34668 0.34859 0.34888 0.35290 Eigenvalues --- 0.35426 0.35512 0.35570 0.35581 0.35641 Eigenvalues --- 0.35845 0.35996 0.36260 0.36820 0.37543 Eigenvalues --- 0.38103 0.39264 0.40226 0.41220 0.41514 Eigenvalues --- 0.42969 0.43211 0.44980 0.45649 0.45976 Eigenvalues --- 0.46090 0.46363 0.47185 0.47327 0.47603 Eigenvalues --- 0.48281 0.48733 0.48990 0.49831 0.51035 Eigenvalues --- 0.51332 0.53123 0.53191 0.55513 0.59668 Eigenvalues --- 0.62837 0.65939 1.27079 Eigenvalue 1 is 1.56D-06 Eigenvector: D75 D76 D73 D74 D63 1 -0.32902 -0.32067 -0.29926 -0.29091 0.25218 D67 D65 D64 D68 D66 1 0.25151 0.24619 0.23322 0.23256 0.22724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 86 85 84 83 82 RFO step: Lambda=-8.71174756D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02388 0.18222 0.04258 0.10719 0.64413 Iteration 1 RMS(Cart)= 0.00007758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 -0.00001 0.00000 -0.00001 3.27538 R2 3.24657 0.00000 -0.00001 0.00000 -0.00001 3.24657 R3 2.55984 0.00000 0.00001 0.00000 0.00001 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65409 0.00000 -0.00001 0.00000 -0.00001 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 -0.00001 2.55559 R8 2.54013 -0.00001 -0.00001 0.00000 -0.00001 2.54012 R9 2.73570 0.00000 -0.00001 0.00000 -0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 -0.00001 0.00000 -0.00001 2.95522 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84684 R25 2.06378 0.00000 0.00001 0.00000 0.00001 2.06379 R26 2.06365 0.00000 -0.00001 0.00000 -0.00001 2.06364 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 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 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71257 0.00000 0.00001 0.00000 0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 -0.00001 0.00000 -0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 -0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11299 0.00000 0.00001 0.00000 0.00001 2.11300 A5 2.25552 0.00000 -0.00001 0.00000 -0.00001 2.25552 A6 1.78837 0.00000 0.00001 0.00000 0.00001 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00894 0.00000 -0.00001 0.00000 -0.00001 2.00893 A10 2.12276 0.00000 0.00001 0.00000 0.00001 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92893 0.00000 0.00001 0.00000 0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 -0.00001 1.95449 A16 1.90064 0.00000 -0.00001 0.00000 -0.00001 1.90063 A17 1.86028 0.00000 0.00001 0.00000 0.00001 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89708 0.00000 0.00001 0.00000 0.00001 1.89709 A21 1.91354 0.00000 -0.00001 0.00000 -0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91499 0.00000 0.00001 0.00000 0.00001 1.91500 A25 1.90809 0.00000 0.00001 0.00000 0.00001 1.90809 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92662 0.00000 0.00001 0.00000 0.00001 1.92663 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91484 0.00000 -0.00001 0.00000 -0.00001 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00001 0.00000 0.00001 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00001 0.00000 0.00001 2.14640 A41 2.15193 0.00000 -0.00001 0.00000 -0.00001 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 -0.00002 0.00000 -0.00002 2.10973 A44 2.24727 0.00000 0.00002 0.00000 0.00002 2.24729 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 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 -0.00001 0.00000 -0.00001 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10028 0.00000 0.00001 0.00000 0.00001 2.10029 A53 2.07646 0.00000 -0.00001 0.00000 -0.00001 2.07645 A54 2.08793 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09849 0.00000 -0.00001 0.00000 -0.00001 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00001 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00001 0.00000 0.00001 2.08526 A65 2.09158 0.00000 -0.00001 0.00000 -0.00001 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00001 0.00000 0.00001 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00001 2.08377 A82 2.05170 0.00000 -0.00001 0.00000 -0.00001 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14154 0.00000 -0.00004 -0.00001 -0.00004 3.14150 A85 3.14186 0.00000 0.00003 0.00000 0.00004 3.14189 D1 0.00027 0.00000 -0.00002 0.00000 -0.00002 0.00026 D2 3.12763 0.00000 -0.00002 0.00000 -0.00002 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11312 0.00000 0.00003 0.00000 0.00003 -3.11309 D5 1.26449 0.00000 0.00001 -0.00002 -0.00002 1.26447 D6 -0.84894 0.00000 0.00000 -0.00003 -0.00003 -0.84896 D7 -2.94999 0.00000 0.00001 -0.00002 -0.00001 -2.95000 D8 0.00505 0.00000 0.00003 0.00000 0.00003 0.00508 D9 3.08671 0.00000 -0.00004 0.00001 -0.00002 3.08668 D10 -0.00606 0.00000 -0.00002 0.00000 -0.00002 -0.00608 D11 -3.14013 0.00000 -0.00001 0.00000 -0.00002 -3.14014 D12 -3.08137 0.00000 0.00005 -0.00002 0.00004 -3.08133 D13 0.06775 0.00000 0.00006 -0.00002 0.00004 0.06779 D14 -1.58259 0.00000 0.00001 -0.00001 0.00000 -1.58259 D15 2.55897 0.00000 0.00002 -0.00001 0.00001 2.55898 D16 0.51527 0.00000 0.00001 -0.00001 0.00000 0.51528 D17 1.48609 0.00000 -0.00007 0.00001 -0.00006 1.48602 D18 -0.65554 0.00000 -0.00006 0.00001 -0.00005 -0.65560 D19 -2.69924 0.00000 -0.00007 0.00001 -0.00006 -2.69930 D20 -0.00259 0.00000 -0.00003 0.00000 -0.00003 -0.00262 D21 3.13202 0.00000 -0.00002 0.00000 -0.00002 3.13199 D22 -0.00087 0.00000 0.00002 0.00000 0.00002 -0.00085 D23 -3.13535 0.00000 0.00001 0.00000 0.00001 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 -0.00001 0.00001 0.00000 3.13783 D26 -0.00855 0.00000 0.00003 0.00000 0.00002 -0.00853 D27 -3.13586 0.00000 0.00003 0.00000 0.00003 -3.13583 D28 0.01517 0.00000 -0.00002 0.00000 -0.00002 0.01515 D29 -3.13629 0.00000 -0.00002 0.00001 -0.00001 -3.13630 D30 0.95276 0.00000 -0.00002 -0.00001 -0.00003 0.95273 D31 3.07489 0.00000 -0.00002 -0.00001 -0.00003 3.07486 D32 -1.09198 0.00000 -0.00002 -0.00001 -0.00003 -1.09202 D33 3.07687 0.00000 -0.00004 -0.00001 -0.00005 3.07681 D34 -1.08419 0.00000 -0.00004 -0.00001 -0.00005 -1.08424 D35 1.03212 0.00000 -0.00004 -0.00001 -0.00005 1.03207 D36 -1.11118 0.00000 -0.00003 -0.00001 -0.00004 -1.11122 D37 1.01095 0.00000 -0.00003 -0.00001 -0.00004 1.01091 D38 3.12726 0.00000 -0.00003 -0.00001 -0.00004 3.12722 D39 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08947 0.00000 0.00000 0.00000 -0.00001 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 -0.00001 -1.02310 D44 1.04002 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02374 0.00000 -0.00001 0.00000 -0.00001 1.02373 D46 -3.12765 0.00000 -0.00001 0.00000 -0.00001 -3.12767 D47 -1.06453 0.00000 0.00000 0.00000 -0.00001 -1.06454 D48 -0.02886 0.00000 0.00006 -0.00001 0.00006 -0.02880 D49 -3.13850 0.00000 0.00001 -0.00001 0.00000 -3.13850 D50 2.04339 0.00000 0.00006 -0.00001 0.00005 2.04344 D51 -1.06626 0.00000 0.00000 -0.00001 0.00000 -1.06626 D52 -2.13111 0.00000 0.00007 0.00000 0.00006 -2.13105 D53 1.04242 0.00000 0.00001 -0.00001 0.00001 1.04243 D54 1.00711 0.00000 -0.00005 0.00000 -0.00005 1.00705 D55 3.10358 0.00000 -0.00006 0.00000 -0.00006 3.10352 D56 -1.08911 0.00000 -0.00006 0.00000 -0.00006 -1.08916 D57 -1.13147 0.00000 -0.00006 0.00000 -0.00006 -1.13153 D58 0.96500 0.00000 -0.00006 0.00000 -0.00007 0.96493 D59 3.05550 0.00000 -0.00006 0.00000 -0.00006 3.05544 D60 3.08508 0.00000 -0.00006 0.00000 -0.00006 3.08502 D61 -1.10163 0.00000 -0.00007 0.00000 -0.00007 -1.10170 D62 0.98887 0.00000 -0.00007 0.00000 -0.00007 0.98880 D63 2.36962 0.00000 0.00003 0.00005 0.00007 2.36970 D64 -0.78756 0.00000 0.00003 0.00004 0.00007 -0.78749 D65 -1.76463 0.00000 0.00003 0.00004 0.00008 -1.76455 D66 1.36138 0.00000 0.00003 0.00004 0.00007 1.36145 D67 0.30959 0.00000 0.00003 0.00004 0.00008 0.30967 D68 -2.84759 0.00000 0.00003 0.00004 0.00007 -2.84752 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13764 0.00000 0.00001 -0.00001 0.00000 3.13764 D71 3.10446 0.00000 -0.00002 0.00000 -0.00002 3.10445 D72 -0.02642 0.00000 -0.00002 -0.00001 -0.00002 -0.02644 D73 2.83191 0.00000 0.00006 -0.00004 0.00002 2.83193 D74 -0.30744 0.00000 0.00003 -0.00003 -0.00001 -0.30745 D75 -0.32088 0.00000 0.00005 -0.00003 0.00002 -0.32086 D76 2.82295 0.00000 0.00003 -0.00003 0.00000 2.82295 D77 3.13259 0.00000 -0.00001 0.00001 0.00000 3.13259 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02754 D79 -0.01123 0.00000 0.00002 0.00000 0.00002 -0.01120 D80 3.11183 0.00000 0.00002 0.00000 0.00002 3.11185 D81 -3.13625 0.00000 0.00003 -0.00001 0.00002 -3.13623 D82 -0.00115 0.00000 0.00000 -0.00001 -0.00001 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14054 0.00000 -0.00003 0.00000 -0.00003 -3.14057 D85 0.00731 0.00000 -0.00003 0.00000 -0.00003 0.00728 D86 3.13921 0.00000 0.00000 0.00000 -0.00001 3.13921 D87 -3.11600 0.00000 -0.00003 0.00001 -0.00002 -3.11603 D88 0.01591 0.00000 -0.00001 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00001 -0.00001 0.00001 3.13797 D90 0.00039 0.00000 0.00001 0.00000 0.00001 0.00040 D91 0.00604 0.00000 -0.00001 0.00000 -0.00001 0.00602 D92 -3.13153 0.00000 -0.00002 0.00000 -0.00002 -3.13155 D93 3.14159 0.00000 0.00001 0.00001 0.00002 -3.14158 D94 0.00316 0.00000 0.00001 0.00000 0.00002 0.00318 D95 -0.00403 0.00000 0.00002 0.00000 0.00002 -0.00401 D96 3.14073 0.00000 0.00002 0.00000 0.00002 3.14075 D97 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D98 -3.13508 0.00000 0.00001 0.00000 0.00001 -3.13507 D99 3.13842 0.00000 -0.00003 0.00000 -0.00002 3.13840 D100 0.00334 0.00000 0.00001 0.00000 0.00001 0.00335 D101 -3.10964 0.00000 -0.00002 0.00000 -0.00002 -3.10965 D102 0.02722 0.00000 0.00000 0.00000 -0.00001 0.02721 D103 0.00173 0.00000 0.00003 0.00000 0.00003 0.00176 D104 3.13858 0.00000 0.00005 0.00000 0.00005 3.13862 D105 -0.02210 0.00000 -0.00004 0.00000 -0.00005 -0.02214 D106 3.10873 0.00000 -0.00001 0.00000 -0.00001 3.10872 D107 -3.13270 0.00000 -0.00009 -0.00001 -0.00010 -3.13280 D108 -0.00188 0.00000 -0.00006 0.00000 -0.00006 -0.00194 D109 3.13914 0.00000 0.00002 0.00000 0.00002 3.13917 D110 -0.00045 0.00000 0.00002 0.00000 0.00002 -0.00044 D111 0.00233 0.00000 0.00001 0.00000 0.00001 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13726 D113 -3.14037 0.00000 -0.00005 0.00000 -0.00005 -3.14042 D114 0.00064 0.00000 -0.00001 0.00000 -0.00001 0.00063 D115 -0.00079 0.00000 -0.00004 0.00000 -0.00004 -0.00083 D116 3.14023 0.00000 -0.00001 0.00000 -0.00001 3.14022 D117 0.00067 0.00000 0.00002 0.00000 0.00002 0.00069 D118 3.14112 0.00000 0.00004 0.00000 0.00004 3.14116 D119 -3.14034 0.00000 -0.00001 0.00000 -0.00002 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00001 0.00011 D121 3.13169 0.00000 0.00007 0.00001 0.00007 3.13176 D122 0.00068 0.00000 0.00003 0.00000 0.00003 0.00071 D123 -0.00879 0.00000 0.00005 0.00000 0.00005 -0.00873 D124 -3.13979 0.00000 0.00002 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 0.000347 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-1.641765D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927689 6.677273 2 9 0 -2.006966 10.812341 2.835634 3 9 0 2.412131 9.469374 -0.000029 4 8 0 1.072977 8.393417 4.471290 5 7 0 1.117235 11.169749 5.084402 6 7 0 2.151837 10.906608 5.914599 7 7 0 2.699516 12.551017 4.462275 8 7 0 -0.511399 7.358189 6.486240 9 7 0 3.789818 4.281847 11.978541 10 6 0 3.071508 11.759451 5.503006 11 6 0 1.463921 12.145431 4.227282 12 6 0 -0.104883 10.396151 5.145337 13 6 0 -0.064479 9.169023 4.193469 14 6 0 -1.365210 8.319472 4.372189 15 6 0 -1.373806 7.104276 3.433554 16 6 0 -1.499405 7.859324 5.800384 17 6 0 -2.209274 7.235640 8.040553 18 6 0 -0.890958 7.007087 7.765338 19 6 0 2.997865 4.744204 11.268393 20 6 0 0.109676 6.428947 8.681393 21 6 0 -0.108379 6.398452 10.064224 22 6 0 0.832848 5.843602 10.916354 23 6 0 2.017514 5.316132 10.389595 24 6 0 2.251259 5.348851 9.010502 25 6 0 1.300570 5.902530 8.167319 26 6 0 0.062497 9.652369 2.751389 27 6 0 1.188031 9.325422 1.997191 28 6 0 1.313335 9.799630 0.701621 29 6 0 0.353038 10.600219 0.105829 30 6 0 -0.775513 10.932547 0.846862 31 6 0 -0.899208 10.457732 2.141298 32 1 0 4.042625 11.816799 5.974020 33 1 0 0.794361 12.524846 3.468887 34 1 0 0.904581 7.946442 5.320445 35 1 0 -2.219795 8.957083 4.135878 36 1 0 -2.757792 7.022013 8.945768 37 1 0 -1.011537 6.825597 10.485851 38 1 0 0.658277 5.825467 11.985911 39 1 0 3.169956 4.940325 8.605386 40 1 0 1.475367 5.924173 7.098161 41 1 0 1.961324 8.705388 2.430213 42 1 0 0.485556 10.953742 -0.909404 43 1 0 -1.558825 11.555823 0.432526 44 1 0 -0.946230 11.045160 4.900749 45 1 0 -0.210246 10.061459 6.177648 46 1 0 -0.494653 6.482327 3.614676 47 1 0 -2.270432 6.502948 3.599958 48 1 0 -1.365080 7.426692 2.389982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904233 0.000000 3 F 8.727982 5.419683 0.000000 4 O 4.649165 4.244127 4.789959 0.000000 5 N 5.471883 3.865919 5.515385 2.843569 0.000000 6 N 5.993670 5.175380 6.092308 3.092444 1.352358 7 N 7.660621 5.274459 5.430587 4.464454 2.190561 8 N 2.553182 5.243549 7.421308 2.764411 4.375567 9 N 9.348853 12.642896 13.126104 8.980260 10.105200 10 C 7.269010 5.814016 5.996884 4.048302 2.083785 11 C 6.607206 3.969996 5.092204 3.780210 1.344173 12 C 4.096444 3.020904 5.802505 2.419222 1.447666 13 C 4.035582 2.884001 4.879471 1.404478 2.488597 14 C 2.848916 2.997874 5.891254 2.441321 3.846278 15 C 3.717692 3.808956 5.631741 2.953901 5.045657 16 C 1.733256 4.215171 7.178939 2.944299 4.279994 17 C 1.718009 6.318616 9.539283 4.985305 5.939841 18 C 2.539608 6.326722 8.790573 4.077954 5.343034 19 C 8.191604 11.531784 12.233056 7.951262 9.114063 20 C 3.986073 7.607050 9.482225 4.744688 6.035621 21 C 4.704311 8.679836 10.820015 6.054453 7.004715 22 C 6.078624 9.902067 11.610675 6.935277 7.903188 23 C 6.760617 10.171877 11.195956 6.737075 7.951126 24 C 6.292512 9.279612 9.909302 5.591259 7.112182 25 C 4.975490 7.966988 8.981287 4.462841 6.105865 26 C 5.265227 2.373881 3.622785 2.358832 2.976216 27 C 6.429395 3.622419 2.346920 2.646325 3.596864 28 C 7.599760 4.074800 1.344892 4.030584 4.596135 29 C 7.843576 3.614754 2.351570 4.944242 5.068979 30 C 6.923853 2.342252 3.608209 4.795891 4.647097 31 C 5.599981 1.354614 4.065354 3.685074 3.637976 32 H 8.069606 6.888827 6.622550 4.774573 3.125380 33 H 6.765430 3.343817 4.897599 4.260416 2.133173 34 H 4.126960 4.781712 5.735806 0.974273 3.238927 35 H 2.848869 2.275502 6.230803 3.357465 4.114773 36 H 2.453895 7.229389 10.618144 6.047851 6.865107 37 H 4.432349 8.683940 11.343048 6.555777 7.251136 38 H 6.777327 10.756393 12.649775 7.952099 8.740870 39 H 7.114978 9.724768 9.753961 5.780304 7.444240 40 H 4.914952 7.361383 7.989385 3.627608 5.630236 41 H 6.571667 4.511202 2.587079 2.247773 3.718909 42 H 8.877749 4.500886 2.596537 5.987670 6.030869 43 H 7.363208 2.555098 4.506536 5.765310 5.380548 44 H 4.130808 2.333252 6.146488 3.360561 2.075364 45 H 3.542010 3.867955 6.737293 2.709370 2.045898 46 H 4.208311 4.652206 5.517059 2.616012 5.170126 47 H 3.467238 4.384572 6.609538 3.938462 5.954737 48 H 4.613210 3.474657 4.914471 3.348211 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473351 6.432096 0.000000 9 N 9.129175 11.227742 7.624286 0.000000 10 C 1.320055 1.359439 5.759781 9.917817 0.000000 11 C 2.203395 1.321520 5.649997 11.283961 2.088250 12 C 2.438261 3.602037 3.345517 9.962233 3.475050 13 C 3.300538 4.376049 2.955614 9.967320 4.273127 14 C 4.630542 5.868227 2.474322 10.036600 5.726837 15 C 5.748345 6.878750 3.182312 10.375256 6.761220 16 C 4.757158 6.436882 1.302955 8.885036 6.016035 17 C 6.083993 8.071773 2.305144 7.760267 7.402072 18 C 5.281107 7.384909 1.379649 6.862047 6.588190 19 C 8.206954 10.361399 6.482040 1.159860 9.080683 20 C 5.645796 7.873244 2.463315 5.387456 6.876690 21 C 6.530806 8.781808 3.726325 4.831208 7.723775 22 C 7.238184 9.493629 4.871025 3.508703 8.325456 23 C 7.162196 9.377729 5.079526 2.595296 8.155122 24 C 6.362638 8.529859 4.247543 3.509262 7.353308 25 C 5.553395 7.738655 2.868484 4.832017 6.673703 26 C 3.993038 4.275881 4.420602 11.308217 4.589699 27 C 4.333031 4.331939 5.187449 11.481912 4.665053 28 C 5.394778 4.861497 6.538509 12.796400 5.475890 29 C 6.088626 5.318853 7.208859 13.881447 6.153325 30 C 5.852522 5.269391 6.681944 13.747304 6.096148 31 C 4.873209 4.766507 5.351269 12.525968 5.363034 32 H 2.099299 2.151369 6.393802 9.638138 1.080838 33 H 3.231555 2.148749 6.124032 12.220230 3.147836 34 H 3.266687 5.016010 1.926167 8.129213 4.389526 35 H 5.106434 6.101026 3.316517 10.930721 6.141677 36 H 6.955754 8.969604 3.347922 7.718642 8.262970 37 H 6.896225 9.101418 4.065794 5.634874 8.114365 38 H 8.056645 10.295862 5.827844 3.491327 9.113940 39 H 6.623702 8.678094 4.887660 3.492277 7.492325 40 H 5.165568 7.236125 2.525488 5.645532 6.256409 41 H 4.125847 4.411697 4.937677 10.680903 4.472345 42 H 7.024652 6.025599 8.283566 14.883933 6.960985 43 H 6.651588 5.946659 7.440745 14.657053 6.869586 44 H 3.262684 3.968794 4.036906 10.875096 4.124941 45 H 2.522480 4.196083 2.737443 9.113441 3.756092 46 H 5.645159 6.910148 3.002215 9.651583 6.643142 47 H 6.656294 7.875475 3.486583 10.576417 7.732318 48 H 6.074656 6.861052 4.184828 11.331526 6.938806 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346065 1.553553 0.000000 14 C 4.760561 2.549270 1.563835 0.000000 15 C 5.839173 3.921328 2.560271 1.535517 0.000000 16 C 5.443038 2.968042 2.521210 1.506481 2.487520 17 C 7.220765 4.774890 4.810216 3.917146 4.683984 18 C 6.668274 4.355235 4.256206 3.668886 4.359695 19 C 10.329975 8.891758 8.888843 8.909354 9.277185 20 C 7.372332 5.318687 5.261161 4.931390 5.495144 21 C 8.340851 6.338538 6.491823 6.137524 6.787141 22 C 9.211677 7.410106 7.553861 7.333995 7.902589 23 C 9.215199 7.603512 7.587585 7.528084 7.942608 24 C 8.348209 6.779834 6.569640 6.589187 6.879314 25 C 7.384063 5.594667 5.322107 5.229818 5.568214 26 C 3.218324 2.512412 1.526217 2.538100 3.003513 27 C 3.605811 3.567760 2.533156 3.629269 3.682341 28 C 4.237422 4.702531 3.806447 4.778969 4.684989 29 C 4.539616 5.064383 4.351027 5.133810 5.126144 30 C 4.232422 4.383418 3.849073 4.427622 4.658818 31 C 3.575477 3.107892 2.562995 3.125090 3.625029 32 H 3.131901 4.461701 5.200902 6.636402 7.615745 33 H 1.080477 2.854902 3.538951 4.812990 5.838217 34 H 4.374857 2.655326 1.924541 2.488030 3.075817 35 H 4.872749 2.750051 2.166477 1.092111 2.154495 36 H 8.144715 5.732889 5.869237 4.953818 5.683898 37 H 8.578940 6.487832 6.781050 6.303460 7.067092 38 H 10.039289 8.262385 8.510223 8.263372 8.882991 39 H 8.601854 7.243103 6.914367 7.064440 7.216391 40 H 6.851725 5.129259 4.619245 4.608390 4.789549 41 H 3.912897 3.807860 2.725419 3.871180 3.833190 42 H 5.363102 6.108962 5.433881 6.185462 6.094005 43 H 4.887209 5.066496 4.698358 5.102196 5.371840 44 H 2.733676 1.090367 2.190346 2.807898 4.226825 45 H 3.309033 1.090314 2.180517 2.761909 4.198673 46 H 6.023458 4.220529 2.781796 2.169516 1.092033 47 H 6.795332 4.715382 3.510903 2.171527 1.092348 48 H 5.800467 4.242377 2.824861 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734891 6.613660 5.702191 0.000000 20 C 3.596573 2.537510 1.474676 4.227596 0.000000 21 C 4.716931 3.034780 2.503546 3.719584 1.400250 22 C 5.972913 4.411633 3.775461 2.453550 2.420879 23 C 6.316440 5.202715 4.266763 1.435436 2.792160 24 C 5.538485 4.939345 3.764798 2.453791 2.421012 25 C 4.155874 3.756628 2.486851 3.720106 1.399863 26 C 3.866641 6.243138 5.748589 10.258938 6.749638 27 C 4.882216 7.240932 6.555028 10.498488 7.364168 28 C 6.137889 8.534796 7.909065 11.834342 8.745688 29 C 6.585742 8.991422 8.551386 12.879862 9.539341 30 C 5.874189 8.214134 7.955368 12.694183 9.079970 31 C 4.527788 6.848311 6.598245 11.451438 7.747373 32 H 6.812184 8.021460 7.119157 8.896264 7.199091 33 H 5.697749 7.609051 7.193432 11.235040 8.049783 34 H 2.452974 4.195274 3.175508 7.072075 3.772352 35 H 2.120051 4.267314 4.329120 9.790051 5.699089 36 H 3.489709 1.079779 2.208780 6.611398 2.940067 37 H 4.822884 2.753578 2.729225 4.584744 2.161138 38 H 6.859513 5.077134 4.648612 2.675375 3.403673 39 H 6.179929 5.875680 4.633379 2.675759 3.403981 40 H 3.778664 4.023012 2.686507 4.593600 2.150938 41 H 4.904134 7.143527 6.283574 9.740576 6.905653 42 H 7.650931 10.059231 9.629228 13.898518 10.611241 43 H 6.517786 8.773206 8.654893 13.585934 9.854570 44 H 3.356322 5.095694 4.951258 9.787994 6.059507 45 H 2.579469 3.930876 3.509034 8.029998 4.423374 46 H 2.771816 4.805809 4.202431 8.590585 5.102910 47 H 2.697427 4.501051 4.416729 9.468529 5.611718 48 H 3.440356 5.716477 5.412514 10.249741 6.538520 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005918 9.042499 8.998179 7.904900 6.702717 27 C 8.678989 9.581268 9.337821 8.132042 7.056864 28 C 10.062188 10.964570 10.698340 9.472415 8.421651 29 C 10.818382 11.820451 11.681091 10.510628 9.378364 30 C 10.293826 11.396441 11.419671 10.343309 9.121419 31 C 8.937333 10.064383 10.147794 9.122065 7.867770 32 H 7.957329 8.390973 8.115236 7.366382 6.878082 33 H 9.046884 10.005262 10.067664 9.182971 8.135514 34 H 5.091739 5.978401 5.818370 4.709304 3.526907 35 H 6.793377 8.061467 8.385720 7.534695 6.162450 36 H 2.942646 4.261990 5.272401 5.281501 4.281300 37 H 1.084397 2.133402 3.385691 3.873406 3.401982 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239160 9.026509 8.651126 7.392605 6.419268 42 H 11.896383 12.887307 12.719942 11.529833 10.419496 43 H 11.021428 12.176215 12.282800 11.252774 9.998144 44 H 6.996811 8.149161 8.469532 7.717638 6.493476 45 H 5.341674 6.429129 6.724697 6.024347 4.851603 46 H 6.461650 7.448808 7.319189 6.159525 4.928037 47 H 6.817047 7.974631 8.117524 7.145042 5.828666 48 H 7.844142 8.946288 8.938132 7.824743 6.542658 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559813 5.492798 6.270262 7.037669 7.091128 33 H 3.049845 3.543612 3.918405 3.899887 3.446003 34 H 3.196770 3.609148 4.993488 5.876985 5.634934 35 H 2.758457 4.040165 4.998701 5.055754 4.099516 36 H 7.296789 8.316125 9.604957 10.031218 9.209451 37 H 8.304582 9.118365 10.487186 11.129002 10.480117 38 H 10.013816 10.597398 11.981581 12.807333 12.337603 39 H 8.131970 8.174677 9.461997 10.593011 10.567315 40 H 5.898311 6.137667 7.480718 8.486326 8.320397 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410124 3.868860 3.377266 2.162204 1.083386 44 H 2.752661 3.992896 4.928454 4.987717 4.059043 45 H 3.461357 4.469133 5.690055 6.121644 5.430985 46 H 3.332393 3.678433 4.770661 5.476095 5.248251 47 H 4.010172 4.743015 5.666732 5.989921 5.425465 48 H 2.668750 3.205906 3.956678 4.270896 3.875543 31 32 33 34 35 31 C 0.000000 32 H 6.399885 0.000000 33 H 2.983895 4.162720 0.000000 34 H 4.434772 5.025350 4.939858 0.000000 35 H 2.823870 7.125633 4.717939 3.490892 0.000000 36 H 7.845974 8.835549 8.537868 5.235506 5.212388 37 H 9.101460 8.415062 9.218486 5.622208 6.806268 38 H 10.990907 9.137434 10.836969 6.999117 8.928233 39 H 9.422542 7.414279 9.463193 4.995948 8.072191 40 H 7.124763 6.525148 7.563352 2.752389 5.623868 41 H 3.367021 5.154732 4.126610 3.169566 4.522655 42 H 3.386795 7.796096 4.661884 6.930401 6.063039 43 H 2.135603 7.883686 3.961815 6.556505 4.572214 44 H 2.821675 5.161008 2.696174 3.633689 2.562628 45 H 4.113857 4.605387 3.796695 2.539869 3.070303 46 H 4.258914 7.389858 6.180199 2.647856 3.061403 47 H 4.432635 8.586493 6.758209 3.889018 2.512480 48 H 3.076700 7.833367 5.640780 3.742875 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336630 0.000000 38 H 4.726915 2.457381 0.000000 39 H 6.291858 4.957346 4.303481 0.000000 40 H 4.747478 4.298105 4.956559 2.472107 0.000000 41 H 8.219263 8.790041 10.064951 7.332752 5.455369 42 H 11.095144 12.212072 13.878695 11.571448 9.507754 43 H 9.719478 11.124024 13.085611 11.529172 9.238641 44 H 5.985787 7.000167 8.945343 8.242349 6.075958 45 H 4.836395 5.447338 7.241125 6.598916 4.561335 46 H 5.816666 6.899134 8.475747 6.380777 4.040691 47 H 5.393017 7.007456 8.908453 7.556052 5.157850 48 H 6.714294 8.125847 9.936787 8.085778 5.700232 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475707 5.984667 4.538840 0.000000 45 H 4.538493 7.176810 6.087546 1.771950 0.000000 46 H 3.518065 6.435966 6.082672 4.762074 4.411338 47 H 4.911905 6.909369 6.005876 4.906858 4.853025 48 H 3.563937 5.172126 4.573718 4.424104 4.756264 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319094 0.0729731 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4762948946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338386555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000014 -0.000041 0.000044 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3648 3576. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000230 0.000001882 0.000001370 2 9 0.000000599 0.000001963 0.000001293 3 9 -0.000001369 -0.000000647 -0.000000829 4 8 0.000000102 -0.000000176 -0.000000414 5 7 0.000001560 0.000000031 0.000000211 6 7 0.000001612 -0.000001586 -0.000000248 7 7 0.000002413 -0.000000962 -0.000000606 8 7 -0.000000432 0.000000031 -0.000000006 9 7 0.000000384 -0.000003043 -0.000002012 10 6 0.000001584 -0.000001764 -0.000000786 11 6 0.000001953 -0.000001034 0.000000084 12 6 0.000001286 0.000000453 0.000000163 13 6 -0.000000345 0.000000630 0.000000162 14 6 -0.000000810 0.000001153 0.000000514 15 6 -0.000001778 0.000001329 0.000000452 16 6 -0.000000151 0.000001231 0.000001028 17 6 0.000000363 0.000001537 0.000000758 18 6 -0.000000126 0.000000362 0.000000227 19 6 -0.000000975 -0.000002642 -0.000001300 20 6 -0.000000124 -0.000000207 -0.000000288 21 6 0.000000414 -0.000000390 -0.000000079 22 6 0.000000361 -0.000001027 -0.000000299 23 6 0.000000383 -0.000001704 -0.000001366 24 6 -0.000000534 -0.000001677 -0.000001404 25 6 -0.000000361 -0.000001019 -0.000000891 26 6 -0.000000400 0.000000508 0.000000347 27 6 -0.000000742 0.000000058 -0.000000335 28 6 -0.000001408 0.000000231 -0.000000029 29 6 -0.000000836 0.000000641 0.000000336 30 6 -0.000000211 0.000001382 0.000000632 31 6 -0.000000263 0.000001333 0.000000742 32 1 0.000002207 -0.000002464 -0.000001039 33 1 0.000001777 0.000000114 0.000000482 34 1 -0.000000441 -0.000000624 -0.000000011 35 1 -0.000000177 0.000001530 0.000001194 36 1 0.000000398 0.000001499 0.000001006 37 1 0.000000996 0.000000050 0.000000340 38 1 0.000000837 -0.000001109 -0.000000523 39 1 -0.000001008 -0.000002228 -0.000001672 40 1 -0.000000984 -0.000001022 -0.000000717 41 1 -0.000001059 -0.000000651 -0.000000601 42 1 -0.000001005 0.000000797 0.000000298 43 1 -0.000000094 0.000001892 0.000001212 44 1 0.000001289 0.000000826 0.000001003 45 1 0.000001226 0.000000258 0.000000319 46 1 -0.000002000 0.000000755 0.000000021 47 1 -0.000001965 0.000001965 0.000000743 48 1 -0.000001918 0.000001534 0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003043 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 0.000000648 RMS 0.000000123 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 DE= -1.79D-09 DEPred=-1.64D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00048 0.00255 0.00359 0.00423 0.00640 Eigenvalues --- 0.00808 0.00876 0.01058 0.01327 0.01611 Eigenvalues --- 0.01669 0.01757 0.01855 0.02005 0.02056 Eigenvalues --- 0.02070 0.02097 0.02131 0.02166 0.02179 Eigenvalues --- 0.02226 0.02231 0.02241 0.02251 0.02280 Eigenvalues --- 0.02312 0.02353 0.02424 0.02496 0.02559 Eigenvalues --- 0.02716 0.03186 0.03774 0.04413 0.04628 Eigenvalues --- 0.04925 0.05038 0.05337 0.05464 0.05585 Eigenvalues --- 0.05998 0.06355 0.06772 0.06999 0.07303 Eigenvalues --- 0.08083 0.08775 0.09150 0.09654 0.12493 Eigenvalues --- 0.12844 0.13462 0.14311 0.15136 0.15381 Eigenvalues --- 0.15743 0.15802 0.15841 0.15958 0.15982 Eigenvalues --- 0.16005 0.16023 0.16103 0.16521 0.17015 Eigenvalues --- 0.17735 0.18870 0.19209 0.20482 0.21479 Eigenvalues --- 0.21728 0.21776 0.22240 0.22520 0.22746 Eigenvalues --- 0.23193 0.23921 0.24377 0.24756 0.24865 Eigenvalues --- 0.25135 0.25341 0.25686 0.26205 0.26844 Eigenvalues --- 0.27648 0.28787 0.29594 0.30621 0.31383 Eigenvalues --- 0.32196 0.33750 0.33990 0.34488 0.34551 Eigenvalues --- 0.34663 0.34689 0.35022 0.35332 0.35444 Eigenvalues --- 0.35507 0.35550 0.35574 0.35696 0.35740 Eigenvalues --- 0.35876 0.36215 0.36319 0.37191 0.37645 Eigenvalues --- 0.38251 0.40344 0.41026 0.41534 0.42695 Eigenvalues --- 0.42902 0.43635 0.44921 0.45689 0.46203 Eigenvalues --- 0.46378 0.46847 0.47158 0.47668 0.47785 Eigenvalues --- 0.48733 0.49313 0.50377 0.50743 0.51110 Eigenvalues --- 0.51886 0.53377 0.54067 0.55426 0.59460 Eigenvalues --- 0.62925 0.65651 1.28112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 87 86 85 84 83 RFO step: Lambda=-8.99564796D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.53747 0.04377 0.37017 0.01858 0.03002 Iteration 1 RMS(Cart)= 0.00003101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00001 0.00001 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00001 0.00000 0.00001 3.14150 A85 3.14189 0.00000 0.00000 0.00000 -0.00001 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00001 -0.00001 -0.00001 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26447 0.00000 0.00002 0.00000 0.00001 1.26448 D6 -0.84896 0.00000 0.00002 0.00000 0.00001 -0.84895 D7 -2.95000 0.00000 0.00001 0.00000 0.00002 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 -0.00001 0.00000 -0.00001 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08133 0.00000 0.00001 0.00000 0.00001 -3.08132 D13 0.06779 0.00000 0.00001 0.00000 0.00001 0.06781 D14 -1.58259 0.00000 0.00000 0.00000 0.00000 -1.58259 D15 2.55898 0.00000 0.00000 0.00000 0.00000 2.55897 D16 0.51528 0.00000 0.00000 0.00000 -0.00001 0.51527 D17 1.48602 0.00000 -0.00001 0.00000 -0.00001 1.48601 D18 -0.65560 0.00000 -0.00001 0.00000 -0.00001 -0.65561 D19 -2.69930 0.00000 -0.00001 -0.00001 -0.00002 -2.69931 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 -0.00001 3.13782 D26 -0.00853 0.00000 0.00000 -0.00001 -0.00001 -0.00853 D27 -3.13583 0.00000 -0.00001 0.00001 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00001 0.00001 0.01516 D29 -3.13630 0.00000 0.00000 0.00001 0.00001 -3.13629 D30 0.95273 0.00000 0.00000 0.00001 0.00001 0.95274 D31 3.07486 0.00000 0.00000 0.00000 0.00001 3.07486 D32 -1.09202 0.00000 0.00000 0.00000 0.00001 -1.09201 D33 3.07681 0.00000 0.00001 0.00000 0.00001 3.07682 D34 -1.08424 0.00000 0.00001 0.00000 0.00001 -1.08423 D35 1.03207 0.00000 0.00001 0.00000 0.00001 1.03208 D36 -1.11122 0.00000 0.00000 0.00000 0.00001 -1.11121 D37 1.01091 0.00000 0.00000 0.00000 0.00001 1.01092 D38 3.12722 0.00000 0.00000 0.00000 0.00001 3.12723 D39 -1.04233 0.00000 0.00000 0.00001 0.00001 -1.04232 D40 1.08946 0.00000 0.00000 0.00000 0.00001 1.08947 D41 -3.13060 0.00000 0.00000 0.00001 0.00001 -3.13059 D42 3.12829 0.00000 0.00000 0.00001 0.00001 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00001 -1.02309 D44 1.04003 0.00000 0.00000 0.00001 0.00001 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02880 0.00000 0.00000 0.00001 0.00001 -0.02879 D49 -3.13850 0.00000 0.00001 0.00000 0.00001 -3.13850 D50 2.04344 0.00000 0.00000 0.00001 0.00001 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00001 -1.06626 D52 -2.13105 0.00000 0.00000 0.00001 0.00002 -2.13104 D53 1.04243 0.00000 0.00000 0.00001 0.00001 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36970 0.00000 -0.00003 -0.00001 -0.00004 2.36966 D64 -0.78749 0.00000 -0.00003 -0.00002 -0.00005 -0.78754 D65 -1.76455 0.00000 -0.00003 -0.00001 -0.00004 -1.76459 D66 1.36145 0.00000 -0.00003 -0.00003 -0.00005 1.36140 D67 0.30967 0.00000 -0.00003 -0.00001 -0.00004 0.30962 D68 -2.84752 0.00000 -0.00003 -0.00003 -0.00005 -2.84757 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01466 D70 3.13764 0.00000 0.00000 -0.00001 -0.00001 3.13763 D71 3.10445 0.00000 0.00000 -0.00001 0.00000 3.10444 D72 -0.02644 0.00000 0.00000 -0.00001 -0.00001 -0.02644 D73 2.83193 0.00000 0.00003 0.00001 0.00004 2.83197 D74 -0.30745 0.00000 0.00003 0.00001 0.00005 -0.30740 D75 -0.32086 0.00000 0.00004 0.00001 0.00004 -0.32081 D76 2.82295 0.00000 0.00004 0.00001 0.00005 2.82300 D77 3.13259 0.00000 0.00000 0.00001 0.00001 3.13260 D78 -0.02754 0.00000 0.00000 0.00001 0.00001 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 -0.00001 -0.00001 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 -0.00001 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 -0.00001 -0.00001 -3.10966 D102 0.02721 0.00000 0.00000 -0.00001 -0.00001 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00001 0.00001 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00001 3.10873 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.451401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992896 7.927758 6.677298 2 9 0 -2.006956 10.812351 2.835637 3 9 0 2.412121 9.469341 -0.000036 4 8 0 1.072990 8.393443 4.471306 5 7 0 1.117224 11.169780 5.084394 6 7 0 2.151831 10.906654 5.914592 7 7 0 2.699499 12.551043 4.462242 8 7 0 -0.511402 7.358177 6.486243 9 7 0 3.789808 4.281796 11.978527 10 6 0 3.071497 11.759494 5.502983 11 6 0 1.463905 12.145450 4.227258 12 6 0 -0.104887 10.396171 5.145339 13 6 0 -0.064473 9.169040 4.193476 14 6 0 -1.365198 8.319478 4.372196 15 6 0 -1.373771 7.104273 3.433573 16 6 0 -1.499398 7.859344 5.800395 17 6 0 -2.209265 7.235686 8.040573 18 6 0 -0.890959 7.007094 7.765346 19 6 0 2.997850 4.744158 11.268385 20 6 0 0.109668 6.428934 8.681396 21 6 0 -0.108396 6.398409 10.064225 22 6 0 0.832828 5.843548 10.916351 23 6 0 2.017502 5.316096 10.389590 24 6 0 2.251256 5.348843 9.010499 25 6 0 1.300569 5.902532 8.167320 26 6 0 0.062503 9.652373 2.751393 27 6 0 1.188033 9.325415 1.997192 28 6 0 1.313329 9.799607 0.701616 29 6 0 0.353029 10.600190 0.105819 30 6 0 -0.775515 10.932530 0.846855 31 6 0 -0.899204 10.457730 2.141298 32 1 0 4.042616 11.816852 5.973992 33 1 0 0.794341 12.524856 3.468862 34 1 0 0.904593 7.946462 5.320457 35 1 0 -2.219790 8.957075 4.135872 36 1 0 -2.757782 7.022079 8.945793 37 1 0 -1.011560 6.825539 10.485855 38 1 0 0.658251 5.825391 11.985907 39 1 0 3.169959 4.940332 8.605381 40 1 0 1.475374 5.924197 7.098164 41 1 0 1.961328 8.705386 2.430218 42 1 0 0.485542 10.953702 -0.909418 43 1 0 -1.558829 11.555802 0.432517 44 1 0 -0.946241 11.045169 4.900752 45 1 0 -0.210242 10.061481 6.177651 46 1 0 -0.494613 6.482333 3.614709 47 1 0 -2.270392 6.502936 3.599973 48 1 0 -1.365037 7.426676 2.389998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904214 0.000000 3 F 8.727971 5.419683 0.000000 4 O 4.649160 4.244125 4.789962 0.000000 5 N 5.471849 3.865897 5.515404 2.843567 0.000000 6 N 5.993643 5.175361 6.092327 3.092442 1.352359 7 N 7.660587 5.274430 5.430599 4.464442 2.190561 8 N 2.553182 5.243560 7.421308 2.764425 4.375605 9 N 9.348857 12.642905 13.126104 8.980261 10.105250 10 C 7.268981 5.813992 5.996900 4.048294 2.083786 11 C 6.607170 3.969967 5.092219 3.780202 1.344173 12 C 4.096408 3.020893 5.802520 2.419221 1.447667 13 C 4.035569 2.883997 4.879472 1.404479 2.488594 14 C 2.848919 2.997880 5.891243 2.441323 3.846279 15 C 3.717721 3.808975 5.631714 2.953895 5.045653 16 C 1.733256 4.215169 7.178933 2.944303 4.279994 17 C 1.718010 6.318608 9.539278 4.985305 5.939833 18 C 2.539608 6.326726 8.790573 4.077960 5.343057 19 C 8.191607 11.531795 12.233060 7.951267 9.114117 20 C 3.986074 7.607058 9.482227 4.744696 6.035661 21 C 4.704309 8.679856 10.820027 6.054467 7.004773 22 C 6.078623 9.902086 11.610687 6.935290 7.903249 23 C 6.760619 10.171887 11.195959 6.737080 7.951177 24 C 6.292516 9.279612 9.909295 5.591258 7.112217 25 C 4.975494 7.966986 8.981279 4.462840 6.105894 26 C 5.265215 2.373880 3.622785 2.358832 2.976214 27 C 6.429386 3.622419 2.346920 2.646327 3.596874 28 C 7.599749 4.074799 1.344892 4.030587 4.596148 29 C 7.843561 3.614754 2.351571 4.944244 5.068987 30 C 6.923835 2.342251 3.608209 4.795892 4.647094 31 C 5.599965 1.354613 4.065354 3.685074 3.637968 32 H 8.069580 6.888804 6.622563 4.774564 3.125381 33 H 6.765393 3.343787 4.897616 4.260413 2.133174 34 H 4.126959 4.781711 5.735804 0.974272 3.238937 35 H 2.848866 2.275512 6.230791 3.357469 4.114780 36 H 2.453895 7.229378 10.618138 6.047850 6.865093 37 H 4.432346 8.683969 11.343068 6.555796 7.251202 38 H 6.777326 10.756418 12.649793 7.952114 8.740940 39 H 7.114984 9.724762 9.753945 5.780296 7.444265 40 H 4.914959 7.361372 7.989367 3.627598 5.630246 41 H 6.571661 4.511202 2.587079 2.247775 3.718924 42 H 8.877732 4.500885 2.596539 5.987672 6.030879 43 H 7.363189 2.555098 4.506536 5.765311 5.380542 44 H 4.130759 2.333242 6.146508 3.360561 2.075365 45 H 3.541974 3.867951 6.737302 2.709362 2.045899 46 H 4.208339 4.652224 5.517038 2.616005 5.170120 47 H 3.467284 4.384594 6.609505 3.938457 5.954735 48 H 4.613237 3.474687 4.914435 3.348203 5.237577 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 4.473397 6.432132 0.000000 9 N 9.129239 11.227811 7.624284 0.000000 10 C 1.320055 1.359439 5.759823 9.917892 0.000000 11 C 2.203396 1.321520 5.650029 11.284017 2.088251 12 C 2.438261 3.602038 3.345547 9.962262 3.475051 13 C 3.300536 4.376039 2.955630 9.967328 4.273122 14 C 4.630546 5.868221 2.474320 10.036594 5.726837 15 C 5.748341 6.878735 3.182286 10.375218 6.761210 16 C 4.757164 6.436880 1.302955 8.885035 6.016038 17 C 6.083992 8.071767 2.305143 7.760272 7.402071 18 C 5.281139 7.384934 1.379648 6.862048 6.588220 19 C 8.207022 10.361469 6.482040 1.159860 9.080761 20 C 5.645849 7.873290 2.463314 5.387458 6.876744 21 C 6.530877 8.781878 3.726329 4.831210 7.723851 22 C 7.238260 9.493707 4.871028 3.508706 8.325540 23 C 7.162262 9.377794 5.079524 2.595296 8.155195 24 C 6.362687 8.529903 4.247537 3.509262 7.353361 25 C 5.553437 7.738688 2.868477 4.832018 6.673745 26 C 3.993036 4.275867 4.420611 11.308222 4.589690 27 C 4.333040 4.331936 5.187454 11.481914 4.665056 28 C 5.394790 4.861499 6.538512 12.796402 5.475897 29 C 6.088632 5.318851 7.208862 13.881452 6.153327 30 C 5.852519 5.269377 6.681949 13.747310 6.096139 31 C 4.873201 4.766487 5.351277 12.525976 5.363020 32 H 2.099300 2.151369 6.393846 9.638226 1.080838 33 H 3.231556 2.148748 6.124062 12.220281 3.147836 34 H 3.266700 5.016012 1.926182 8.129215 4.389533 35 H 5.106443 6.101026 3.316521 10.930724 6.141682 36 H 6.955746 8.969593 3.347921 7.718650 8.262962 37 H 6.896302 9.101498 4.065804 5.634876 8.114449 38 H 8.056729 10.295952 5.827849 3.491330 9.114035 39 H 6.623740 8.678125 4.887651 3.492276 7.492365 40 H 5.165589 7.236134 2.525475 5.645531 6.256428 41 H 4.125861 4.411699 4.937682 10.680902 4.472352 42 H 7.024660 6.025599 8.283568 14.883938 6.960989 43 H 6.651581 5.946642 7.440750 14.657060 6.869574 44 H 3.262684 3.968799 4.036927 10.875121 4.124944 45 H 2.522480 4.196086 2.737476 9.113469 3.756094 46 H 5.645152 6.910130 3.002181 9.651532 6.643128 47 H 6.656293 7.875463 3.486550 10.576372 7.732311 48 H 6.074650 6.861034 4.184807 11.331486 6.938792 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346057 1.553553 0.000000 14 C 4.760556 2.549272 1.563836 0.000000 15 C 5.839162 3.921327 2.560270 1.535516 0.000000 16 C 5.443035 2.968038 2.521210 1.506481 2.487521 17 C 7.220757 4.774876 4.810212 3.917147 4.683991 18 C 6.668295 4.355248 4.256213 3.668886 4.359681 19 C 10.330033 8.891790 8.888855 8.909351 9.277150 20 C 7.372371 5.318712 5.261172 4.931388 5.495118 21 C 8.340911 6.338576 6.491842 6.137528 6.787118 22 C 9.211742 7.410146 7.553879 7.333997 7.902561 23 C 9.215253 7.603543 7.587596 7.528080 7.942574 24 C 8.348244 6.779852 6.569643 6.589177 6.879277 25 C 7.384090 5.594681 5.322109 5.229809 5.568181 26 C 3.218313 2.512416 1.526217 2.538098 3.003509 27 C 3.605814 3.567770 2.533157 3.629262 3.682323 28 C 4.237429 4.702542 3.806448 4.778960 4.684968 29 C 4.539618 5.064393 4.351027 5.133802 5.126131 30 C 4.232411 4.383422 3.849071 4.427618 4.658816 31 C 3.575460 3.107892 2.562994 3.125090 3.625034 32 H 3.131902 4.461702 5.200896 6.636402 7.615733 33 H 1.080477 2.854907 3.538945 4.812986 5.838209 34 H 4.374861 2.655332 1.924544 2.488030 3.075802 35 H 4.872750 2.750060 2.166481 1.092111 2.154495 36 H 8.144701 5.732870 5.869231 4.953819 5.683908 37 H 8.579010 6.487879 6.781077 6.303470 7.067077 38 H 10.039365 8.262432 8.510246 8.263377 8.882965 39 H 8.601878 7.243112 6.914363 7.064427 7.216351 40 H 6.851731 5.129259 4.619236 4.608375 4.789513 41 H 3.912904 3.807870 2.725421 3.871173 3.833167 42 H 5.363106 6.108972 5.433881 6.185453 6.093990 43 H 4.887194 5.066496 4.698356 5.102192 5.371843 44 H 2.733682 1.090366 2.190346 2.807898 4.226827 45 H 3.309037 1.090314 2.180515 2.761913 4.198672 46 H 6.023446 4.220526 2.781796 2.169517 1.092034 47 H 6.795324 4.715383 3.510902 2.171526 1.092348 48 H 5.800454 4.242379 2.824860 2.173984 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734891 6.613663 5.702192 0.000000 20 C 3.596572 2.537510 1.474676 4.227598 0.000000 21 C 4.716934 3.034774 2.503546 3.719585 1.400250 22 C 5.972915 4.411630 3.775461 2.453550 2.420880 23 C 6.316439 5.202717 4.266763 1.435437 2.792161 24 C 5.538482 4.939350 3.764799 2.453793 2.421013 25 C 4.155870 3.756634 2.486852 3.720108 1.399863 26 C 3.866639 6.243134 5.748593 10.258947 6.749645 27 C 4.882212 7.240928 6.555030 10.498494 7.364173 28 C 6.137883 8.534791 7.909065 11.834348 8.745692 29 C 6.585736 8.991415 8.551386 12.879871 9.539345 30 C 5.874184 8.214126 7.955369 12.694193 9.079975 31 C 4.527785 6.848305 6.598249 11.451448 7.747381 32 H 6.812189 8.021462 7.119191 8.896355 7.199151 33 H 5.697745 7.609041 7.193450 11.235092 8.049817 34 H 2.452978 4.195277 3.175516 7.072081 3.772361 35 H 2.120051 4.267315 4.329123 9.790056 5.699093 36 H 3.489710 1.079779 2.208780 6.611404 2.940068 37 H 4.822891 2.753566 2.729226 4.584743 2.161139 38 H 6.859517 5.077129 4.648613 2.675374 3.403675 39 H 6.179924 5.875688 4.633380 2.675761 3.403982 40 H 3.778659 4.023022 2.686509 4.593601 2.150938 41 H 4.904131 7.143524 6.283576 9.740580 6.905657 42 H 7.650923 10.059223 9.629227 13.898526 10.611245 43 H 6.517780 8.773197 8.654894 13.585944 9.854576 44 H 3.356311 5.095671 4.951263 9.788021 6.059525 45 H 2.579467 3.930863 3.509050 8.030028 4.423401 46 H 2.771818 4.805814 4.202411 8.590537 5.102874 47 H 2.697430 4.501065 4.416712 9.468486 5.611686 48 H 3.440358 5.716485 5.412502 10.249705 6.538496 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399691 0.000000 24 C 2.789244 2.426715 1.399145 0.000000 25 C 2.414400 2.789164 2.407568 1.386120 0.000000 26 C 8.005935 9.042516 8.998187 7.904898 6.702714 27 C 8.679004 9.581282 9.337826 8.132038 7.056859 28 C 10.062202 10.964584 10.698345 9.472410 8.421644 29 C 10.818397 11.820467 11.681098 10.510624 9.378358 30 C 10.293843 11.396458 11.419679 10.343306 9.121414 31 C 8.937351 10.064401 10.147803 9.122064 7.867768 32 H 7.957413 8.391067 8.115320 7.366443 6.878131 33 H 9.046939 10.005322 10.067712 9.183001 8.135536 34 H 5.091753 5.978414 5.818376 4.709303 3.526907 35 H 6.793389 8.061478 8.385724 7.534692 6.162445 36 H 2.942635 4.261985 5.272406 5.281512 4.281310 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146848 1.083862 2.157585 3.408492 3.873000 39 H 3.873219 3.408601 2.157025 1.083982 2.147637 40 H 3.395692 3.872715 3.390748 2.142440 1.083568 41 H 8.239172 9.026521 8.651129 7.392600 6.419262 42 H 11.896399 12.887323 12.719948 11.529828 10.419489 43 H 11.021446 12.176233 12.282808 11.252771 9.998139 44 H 6.996843 8.149195 8.469557 7.717651 6.493484 45 H 5.341715 6.429170 6.724727 6.024364 4.851616 46 H 6.461615 7.448767 7.319142 6.159476 4.927993 47 H 6.817016 7.974594 8.117482 7.144999 5.828627 48 H 7.844122 8.946262 8.938098 7.824704 6.542623 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825212 2.428904 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384310 32 H 5.559803 5.492798 6.270266 7.037668 7.091117 33 H 3.049838 3.543618 3.918416 3.899891 3.445993 34 H 3.196770 3.609146 4.993486 5.876984 5.634933 35 H 2.758456 4.040158 4.998690 5.055744 4.099510 36 H 7.296783 8.316121 9.604951 10.031209 9.209441 37 H 8.304607 9.118387 10.487208 11.129027 10.480144 38 H 10.013838 10.597417 11.981601 12.807355 12.337626 39 H 8.131961 8.174664 9.461984 10.592999 10.567304 40 H 5.898298 6.137651 7.480701 8.486309 8.320382 41 H 2.146037 1.081634 2.145994 3.402901 3.867495 42 H 3.908191 3.404878 2.147696 1.083161 2.162223 43 H 3.410124 3.868861 3.377266 2.162204 1.083386 44 H 2.752670 3.992911 4.928471 4.987734 4.059053 45 H 3.461358 4.469138 5.690062 6.121652 5.430989 46 H 3.332393 3.678420 4.770647 5.476089 5.248254 47 H 4.010167 4.742994 5.666708 5.989903 5.425460 48 H 2.668746 3.205881 3.956651 4.270880 3.875543 31 32 33 34 35 31 C 0.000000 32 H 6.399870 0.000000 33 H 2.983878 4.162720 0.000000 34 H 4.434772 5.025357 4.939864 0.000000 35 H 2.823869 7.125639 4.717939 3.490895 0.000000 36 H 7.845965 8.835546 8.537852 5.235508 5.212388 37 H 9.101488 8.415153 9.218552 5.622228 6.806288 38 H 10.990931 9.137541 10.837039 6.999132 8.928248 39 H 9.422534 7.414328 9.463213 4.995941 8.072182 40 H 7.124750 6.525172 7.563355 2.752379 5.623856 41 H 3.367021 5.154736 4.126620 3.169564 4.522648 42 H 3.386794 7.796098 4.661890 6.930400 6.063026 43 H 2.135603 7.883672 3.961800 6.556504 4.572208 44 H 2.821681 5.161011 2.696184 3.633693 2.562636 45 H 4.113858 4.605389 3.796702 2.539870 3.070318 46 H 4.258922 7.389841 6.180191 2.647835 3.061404 47 H 4.432639 8.586485 6.758202 3.889005 2.512478 48 H 3.076710 7.833350 5.640772 3.742859 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726906 2.457380 0.000000 39 H 6.291873 4.957346 4.303482 0.000000 40 H 4.747493 4.298105 4.956560 2.472107 0.000000 41 H 8.219260 8.790061 10.064967 7.332738 5.455353 42 H 11.095134 12.212096 13.878718 11.571435 9.507737 43 H 9.719466 11.124051 13.085636 11.529162 9.238626 44 H 5.985758 7.000209 8.945384 8.242355 6.075952 45 H 4.836376 5.447389 7.241172 6.598924 4.561333 46 H 5.816676 6.899107 8.475708 6.380726 4.040646 47 H 5.393037 7.007432 8.908417 7.556008 5.157813 48 H 6.714305 8.125837 9.936764 8.085733 5.700194 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475721 5.984685 4.538847 0.000000 45 H 4.538497 7.176819 6.087549 1.771951 0.000000 46 H 3.518044 6.435959 6.082680 4.762074 4.411330 47 H 4.911880 6.909348 6.005877 4.906861 4.853028 48 H 3.563906 5.172108 4.573726 4.424113 4.756266 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729728 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4756525181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4331962510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000088 0.000008 0.000003 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3660 3555. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3077 1616. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000285 0.000001544 0.000001576 2 9 0.000000316 0.000001942 0.000001273 3 9 -0.000001497 -0.000000540 -0.000000784 4 8 -0.000000468 0.000000731 -0.000001322 5 7 0.000002058 -0.000000131 0.000000986 6 7 0.000001090 -0.000001770 -0.000000396 7 7 0.000002169 -0.000000399 -0.000000831 8 7 0.000000213 0.000001753 -0.000000209 9 7 0.000000128 -0.000003173 -0.000001780 10 6 0.000001438 -0.000002119 -0.000001096 11 6 0.000002217 -0.000000852 0.000000410 12 6 0.000002377 0.000000415 -0.000000243 13 6 -0.000000473 -0.000000472 0.000000294 14 6 -0.000000280 0.000001472 0.000000707 15 6 -0.000001440 0.000000508 0.000000712 16 6 0.000000104 -0.000000332 0.000000899 17 6 -0.000000079 0.000001759 0.000000394 18 6 -0.000000194 -0.000000016 -0.000000193 19 6 -0.000000691 -0.000002288 -0.000002116 20 6 0.000000131 -0.000000256 0.000000183 21 6 0.000000915 -0.000000542 0.000000005 22 6 0.000000899 -0.000001231 -0.000000927 23 6 -0.000000194 -0.000001607 -0.000000763 24 6 -0.000000505 -0.000001816 -0.000001089 25 6 -0.000000413 -0.000001100 -0.000000520 26 6 -0.000000362 0.000000753 0.000000316 27 6 -0.000000933 0.000000188 -0.000000302 28 6 -0.000001403 0.000000225 -0.000000183 29 6 -0.000000467 0.000000519 0.000000846 30 6 -0.000000375 0.000001536 0.000000259 31 6 -0.000000175 0.000001122 0.000001184 32 1 0.000002050 -0.000002441 -0.000000994 33 1 0.000001777 -0.000000101 0.000000441 34 1 -0.000000870 -0.000001107 0.000000746 35 1 0.000000123 0.000001871 0.000001041 36 1 0.000000234 0.000001625 0.000001079 37 1 0.000000804 0.000000258 0.000000350 38 1 0.000000809 -0.000001046 -0.000000720 39 1 -0.000001238 -0.000002233 -0.000001578 40 1 -0.000001038 -0.000001039 -0.000000976 41 1 -0.000001078 -0.000000728 -0.000000731 42 1 -0.000000884 0.000000777 0.000000109 43 1 -0.000000064 0.000001890 0.000001211 44 1 0.000000882 0.000001157 0.000000882 45 1 0.000001282 0.000000375 0.000000443 46 1 -0.000002490 0.000001186 0.000000049 47 1 -0.000002145 0.000001894 0.000000839 48 1 -0.000001977 0.000001838 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003173 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001348 RMS 0.000000259 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 DE= 4.41D-11 DEPred=-3.45D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00242 0.00358 0.00383 0.00562 0.00700 Eigenvalues --- 0.00834 0.00983 0.01093 0.01286 0.01597 Eigenvalues --- 0.01655 0.01833 0.01844 0.01970 0.02061 Eigenvalues --- 0.02068 0.02094 0.02143 0.02163 0.02197 Eigenvalues --- 0.02224 0.02227 0.02241 0.02256 0.02286 Eigenvalues --- 0.02310 0.02371 0.02402 0.02523 0.02541 Eigenvalues --- 0.02681 0.03339 0.03434 0.04097 0.04597 Eigenvalues --- 0.04942 0.05022 0.05356 0.05491 0.05570 Eigenvalues --- 0.05775 0.06187 0.06447 0.06843 0.07409 Eigenvalues --- 0.08174 0.08239 0.08568 0.09116 0.12234 Eigenvalues --- 0.12761 0.13306 0.14458 0.15145 0.15232 Eigenvalues --- 0.15538 0.15762 0.15831 0.15868 0.15980 Eigenvalues --- 0.15991 0.16015 0.16051 0.16193 0.17165 Eigenvalues --- 0.18250 0.18408 0.19552 0.21029 0.21131 Eigenvalues --- 0.21629 0.21774 0.22240 0.22423 0.22753 Eigenvalues --- 0.22883 0.23793 0.24692 0.24800 0.24868 Eigenvalues --- 0.25113 0.25252 0.25387 0.26029 0.26704 Eigenvalues --- 0.28175 0.29193 0.29550 0.30456 0.31574 Eigenvalues --- 0.31747 0.32978 0.33817 0.34359 0.34391 Eigenvalues --- 0.34606 0.34713 0.34867 0.35251 0.35284 Eigenvalues --- 0.35508 0.35543 0.35597 0.35628 0.35740 Eigenvalues --- 0.35886 0.36006 0.36272 0.36750 0.37583 Eigenvalues --- 0.38004 0.39523 0.40495 0.41317 0.41685 Eigenvalues --- 0.42993 0.43244 0.44863 0.45253 0.45950 Eigenvalues --- 0.46188 0.46916 0.47209 0.47455 0.47738 Eigenvalues --- 0.48400 0.49078 0.49653 0.50270 0.51162 Eigenvalues --- 0.51293 0.53125 0.53314 0.55333 0.59334 Eigenvalues --- 0.62809 0.65121 1.27533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 88 87 86 85 84 RFO step: Lambda=-4.45101024D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09999 0.55250 0.04082 0.29377 0.01292 Iteration 1 RMS(Cart)= 0.00001777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 -0.00001 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00001 0.00000 0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 -0.00001 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00001 1.26449 D6 -0.84895 0.00000 0.00000 0.00001 0.00001 -0.84895 D7 -2.94999 0.00000 0.00000 0.00001 0.00000 -2.94998 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58259 0.00000 0.00000 0.00001 0.00001 -1.58258 D15 2.55897 0.00000 0.00000 0.00001 0.00001 2.55898 D16 0.51527 0.00000 0.00000 0.00001 0.00001 0.51528 D17 1.48601 0.00000 0.00000 0.00000 0.00001 1.48602 D18 -0.65561 0.00000 0.00000 0.00000 0.00001 -0.65560 D19 -2.69931 0.00000 0.00001 0.00000 0.00001 -2.69930 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00001 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 -0.00001 0.00000 -0.00001 -3.13584 D28 0.01516 0.00000 -0.00001 0.00000 -0.00001 0.01515 D29 -3.13629 0.00000 -0.00001 0.00000 -0.00001 -3.13630 D30 0.95274 0.00000 0.00000 0.00000 -0.00001 0.95273 D31 3.07486 0.00000 0.00000 0.00000 -0.00001 3.07486 D32 -1.09201 0.00000 0.00000 0.00000 -0.00001 -1.09202 D33 3.07682 0.00000 0.00000 0.00000 -0.00001 3.07682 D34 -1.08423 0.00000 0.00000 0.00000 -0.00001 -1.08424 D35 1.03208 0.00000 0.00000 0.00000 0.00000 1.03207 D36 -1.11121 0.00000 0.00000 0.00000 -0.00001 -1.11122 D37 1.01092 0.00000 0.00000 0.00000 -0.00001 1.01091 D38 3.12723 0.00000 0.00000 0.00000 -0.00001 3.12722 D39 -1.04232 0.00000 -0.00001 0.00000 0.00000 -1.04233 D40 1.08947 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13059 0.00000 -0.00001 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 -0.00001 0.00000 0.00000 3.12830 D43 -1.02309 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 -0.00001 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 -0.00001 0.00001 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 -0.00001 0.00001 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 -0.00001 0.00001 -0.00001 -2.13104 D53 1.04244 0.00000 -0.00001 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36966 0.00000 0.00001 0.00000 0.00001 2.36967 D64 -0.78754 0.00000 0.00002 0.00000 0.00002 -0.78752 D65 -1.76459 0.00000 0.00001 0.00000 0.00001 -1.76458 D66 1.36140 0.00000 0.00003 0.00000 0.00003 1.36143 D67 0.30962 0.00000 0.00001 0.00000 0.00001 0.30964 D68 -2.84757 0.00000 0.00003 0.00000 0.00003 -2.84754 D69 -0.01466 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13763 0.00000 0.00001 0.00000 0.00001 3.13764 D71 3.10444 0.00000 0.00001 0.00000 0.00001 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 -0.00001 0.00000 -0.00001 2.83196 D74 -0.30740 0.00000 -0.00002 0.00000 -0.00001 -0.30741 D75 -0.32081 0.00000 -0.00001 0.00000 -0.00001 -0.32082 D76 2.82300 0.00000 -0.00001 0.00000 -0.00001 2.82299 D77 3.13260 0.00000 -0.00001 0.00000 -0.00001 3.13259 D78 -0.02753 0.00000 -0.00001 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00001 0.00000 0.00001 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00001 0.00000 0.00000 -3.10966 D102 0.02720 0.00000 0.00001 0.00000 0.00001 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 -0.00001 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.938774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927730 6.677286 2 9 0 -2.006960 10.812349 2.835636 3 9 0 2.412126 9.469359 -0.000034 4 8 0 1.072984 8.393429 4.471296 5 7 0 1.117225 11.169759 5.084403 6 7 0 2.151828 10.906619 5.914599 7 7 0 2.699506 12.551025 4.462269 8 7 0 -0.511399 7.358180 6.486236 9 7 0 3.789814 4.281820 11.978531 10 6 0 3.071498 11.759461 5.503002 11 6 0 1.463911 12.145438 4.227279 12 6 0 -0.104889 10.396156 5.145337 13 6 0 -0.064478 9.169028 4.193469 14 6 0 -1.365205 8.319469 4.372188 15 6 0 -1.373790 7.104268 3.433560 16 6 0 -1.499401 7.859330 5.800385 17 6 0 -2.209263 7.235679 8.040565 18 6 0 -0.890954 7.007096 7.765341 19 6 0 2.997856 4.744181 11.268390 20 6 0 0.109676 6.428947 8.681393 21 6 0 -0.108385 6.398433 10.064223 22 6 0 0.832838 5.843576 10.916351 23 6 0 2.017509 5.316117 10.389593 24 6 0 2.251262 5.348854 9.010501 25 6 0 1.300575 5.902540 8.167320 26 6 0 0.062499 9.652370 2.751389 27 6 0 1.188030 9.325418 1.997190 28 6 0 1.313332 9.799620 0.701617 29 6 0 0.353034 10.600208 0.105824 30 6 0 -0.775513 10.932542 0.846858 31 6 0 -0.899206 10.457733 2.141297 32 1 0 4.042615 11.816810 5.974014 33 1 0 0.794349 12.524855 3.468886 34 1 0 0.904583 7.946441 5.320444 35 1 0 -2.219793 8.957074 4.135870 36 1 0 -2.757779 7.022074 8.945786 37 1 0 -1.011548 6.825568 10.485851 38 1 0 0.658261 5.825427 11.985907 39 1 0 3.169962 4.940337 8.605385 40 1 0 1.475378 5.924195 7.098163 41 1 0 1.961323 8.705383 2.430212 42 1 0 0.485551 10.953727 -0.909411 43 1 0 -1.558825 11.555818 0.432522 44 1 0 -0.946239 11.045161 4.900750 45 1 0 -0.210251 10.061463 6.177647 46 1 0 -0.494634 6.482324 3.614687 47 1 0 -2.270413 6.502936 3.599964 48 1 0 -1.365062 7.426679 2.389987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904221 0.000000 3 F 8.727975 5.419683 0.000000 4 O 4.649160 4.244127 4.789961 0.000000 5 N 5.471853 3.865906 5.515399 2.843566 0.000000 6 N 5.993639 5.175367 6.092320 3.092434 1.352358 7 N 7.660591 5.274444 5.430599 4.464444 2.190561 8 N 2.553182 5.243555 7.421306 2.764415 4.375579 9 N 9.348855 12.642900 13.126104 8.980260 10.105219 10 C 7.268978 5.814000 5.996894 4.048289 2.083784 11 C 6.607176 3.969981 5.092218 3.780204 1.344173 12 C 4.096415 3.020896 5.802513 2.419221 1.447666 13 C 4.035571 2.883999 4.879471 1.404479 2.488596 14 C 2.848917 2.997881 5.891248 2.441323 3.846279 15 C 3.717711 3.808974 5.631730 2.953901 5.045657 16 C 1.733256 4.215172 7.178935 2.944300 4.279990 17 C 1.718009 6.318606 9.539277 4.985299 5.939815 18 C 2.539609 6.326722 8.790570 4.077953 5.343031 19 C 8.191605 11.531790 12.233060 7.951266 9.114084 20 C 3.986074 7.607052 9.482223 4.744688 6.035627 21 C 4.704309 8.679845 10.820020 6.054459 7.004733 22 C 6.078623 9.902077 11.610681 6.935283 7.903210 23 C 6.760618 10.171882 11.195959 6.737078 7.951143 24 C 6.292515 9.279612 9.909298 5.591258 7.112189 25 C 4.975494 7.966986 8.981281 4.462837 6.105866 26 C 5.265218 2.373880 3.622785 2.358833 2.976218 27 C 6.429387 3.622419 2.346920 2.646326 3.596873 28 C 7.599752 4.074799 1.344893 4.030586 4.596145 29 C 7.843566 3.614754 2.351571 4.944244 5.068986 30 C 6.923842 2.342252 3.608210 4.795893 4.647097 31 C 5.599970 1.354613 4.065354 3.685075 3.637973 32 H 8.069574 6.888811 6.622558 4.774558 3.125378 33 H 6.765401 3.343802 4.897618 4.260416 2.133173 34 H 4.126955 4.781713 5.735805 0.974274 3.238937 35 H 2.848866 2.275512 6.230796 3.357467 4.114776 36 H 2.453893 7.229375 10.618137 6.047845 6.865074 37 H 4.432346 8.683954 11.343058 6.555786 7.251160 38 H 6.777324 10.756406 12.649785 7.952107 8.740898 39 H 7.114982 9.724765 9.753953 5.780299 7.444243 40 H 4.914958 7.361377 7.989373 3.627598 5.630226 41 H 6.571661 4.511202 2.587079 2.247774 3.718922 42 H 8.877739 4.500885 2.596537 5.987671 6.030877 43 H 7.363197 2.555098 4.506536 5.765312 5.380546 44 H 4.130773 2.333244 6.146499 3.360561 2.075364 45 H 3.541977 3.867949 6.737298 2.709365 2.045897 46 H 4.208331 4.652221 5.517050 2.616013 5.170126 47 H 3.467267 4.384592 6.609525 3.938462 5.954737 48 H 4.613225 3.474680 4.914457 3.348211 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473362 6.432107 0.000000 9 N 9.129196 11.227765 7.624286 0.000000 10 C 1.320055 1.359439 5.759790 9.917841 0.000000 11 C 2.203396 1.321520 5.650007 11.283981 2.088248 12 C 2.438259 3.602037 3.345529 9.962247 3.475048 13 C 3.300533 4.376044 2.955620 9.967324 4.273121 14 C 4.630539 5.868224 2.474320 10.036597 5.726833 15 C 5.748340 6.878746 3.182298 10.375238 6.761212 16 C 4.757152 6.436877 1.302955 8.885036 6.016027 17 C 6.083966 8.071748 2.305144 7.760270 7.402045 18 C 5.281103 7.384906 1.379649 6.862047 6.588185 19 C 8.206977 10.361424 6.482041 1.159860 9.080709 20 C 5.645802 7.873250 2.463316 5.387456 6.876695 21 C 6.530825 8.781829 3.726329 4.831210 7.723795 22 C 7.238208 9.493656 4.871029 3.508706 8.325482 23 C 7.162214 9.377749 5.079527 2.595296 8.155142 24 C 6.362645 8.529866 4.247541 3.509260 7.353314 25 C 5.553394 7.738654 2.868481 4.832016 6.673701 26 C 3.993036 4.275877 4.420605 11.308220 4.589693 27 C 4.333036 4.331942 5.187449 11.481913 4.665054 28 C 5.394785 4.861503 6.538508 12.796401 5.475894 29 C 6.088630 5.318856 7.208859 13.881450 6.153327 30 C 5.852521 5.269387 6.681946 13.747307 6.096143 31 C 4.873204 4.766499 5.351272 12.525972 5.363025 32 H 2.099298 2.151368 6.393809 9.638164 1.080838 33 H 3.231556 2.148748 6.124044 12.220249 3.147834 34 H 3.266694 5.016015 1.926169 8.129215 4.389529 35 H 5.106434 6.101027 3.316518 10.930723 6.141676 36 H 6.955719 8.969571 3.347922 7.718647 8.262934 37 H 6.896250 9.101446 4.065802 5.634876 8.114392 38 H 8.056676 10.295896 5.827849 3.491332 9.113975 39 H 6.623703 8.678094 4.887656 3.492273 7.492325 40 H 5.165554 7.236111 2.525481 5.645529 6.256394 41 H 4.125856 4.411704 4.937676 10.680903 4.472350 42 H 7.024657 6.025604 8.283565 14.883935 6.960988 43 H 6.651584 5.946653 7.440747 14.657057 6.869579 44 H 3.262684 3.968797 4.036915 10.875108 4.124941 45 H 2.522479 4.196085 2.737455 9.113454 3.756091 46 H 5.645152 6.910142 3.002198 9.651559 6.643132 47 H 6.656288 7.875471 3.486565 10.576393 7.732310 48 H 6.074651 6.861049 4.184816 11.331507 6.938798 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346062 1.553553 0.000000 14 C 4.760560 2.549271 1.563836 0.000000 15 C 5.839172 3.921328 2.560272 1.535517 0.000000 16 C 5.443033 2.968037 2.521209 1.506480 2.487521 17 C 7.220741 4.774867 4.810207 3.917145 4.683992 18 C 6.668271 4.355232 4.256205 3.668885 4.359690 19 C 10.329997 8.891773 8.888850 8.909354 9.277169 20 C 7.372337 5.318692 5.261163 4.931389 5.495133 21 C 8.340869 6.338552 6.491831 6.137527 6.787131 22 C 9.211700 7.410123 7.553870 7.333997 7.902577 23 C 9.215216 7.603525 7.587591 7.528083 7.942594 24 C 8.348215 6.779838 6.569641 6.589183 6.879299 25 C 7.384063 5.594667 5.322105 5.229814 5.568201 26 C 3.218322 2.512413 1.526217 2.538100 3.003515 27 C 3.605818 3.567765 2.533156 3.629265 3.682335 28 C 4.237431 4.702536 3.806447 4.778964 4.684982 29 C 4.539623 5.064387 4.351027 5.133807 5.126143 30 C 4.232420 4.383419 3.849072 4.427622 4.658824 31 C 3.575471 3.107890 2.562994 3.125092 3.625038 32 H 3.131899 4.461698 5.200894 6.636396 7.615733 33 H 1.080477 2.854904 3.538951 4.812992 5.838222 34 H 4.374864 2.655334 1.924544 2.488026 3.075804 35 H 4.872751 2.750054 2.166478 1.092111 2.154495 36 H 8.144682 5.732860 5.869225 4.953817 5.683910 37 H 8.578965 6.487852 6.781063 6.303466 7.067086 38 H 10.039319 8.262407 8.510235 8.263375 8.882979 39 H 8.601855 7.243104 6.914364 7.064434 7.216375 40 H 6.851713 5.129250 4.619236 4.608383 4.789536 41 H 3.912908 3.807867 2.725420 3.871175 3.833178 42 H 5.363109 6.108966 5.433881 6.185459 6.094003 43 H 4.887204 5.066495 4.698358 5.102197 5.371849 44 H 2.733678 1.090367 2.190347 2.807900 4.226829 45 H 3.309034 1.090314 2.180516 2.761909 4.198671 46 H 6.023456 4.220529 2.781798 2.169517 1.092033 47 H 6.795332 4.715383 3.510904 2.171526 1.092348 48 H 5.800467 4.242379 2.824863 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613661 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716933 3.034775 2.503546 3.719584 1.400250 22 C 5.972915 4.411630 3.775461 2.453549 2.420880 23 C 6.316440 5.202716 4.266763 1.435435 2.792161 24 C 5.538484 4.939349 3.764799 2.453791 2.421013 25 C 4.155872 3.756633 2.486852 3.720107 1.399863 26 C 3.866639 6.243130 5.748587 10.258944 6.749639 27 C 4.882213 7.240925 6.555026 10.498493 7.364168 28 C 6.137885 8.534789 7.909062 11.834347 8.745687 29 C 6.585739 8.991415 8.551383 12.879868 9.539341 30 C 5.874187 8.214125 7.955366 12.694189 9.079971 31 C 4.527787 6.848302 6.598244 11.451444 7.747374 32 H 6.812176 8.021432 7.119150 8.896292 7.199095 33 H 5.697746 7.609029 7.193430 11.235060 8.049789 34 H 2.452972 4.195269 3.175507 7.072080 3.772353 35 H 2.120051 4.267312 4.329120 9.790054 5.699090 36 H 3.489708 1.079779 2.208781 6.611401 2.940069 37 H 4.822889 2.753568 2.729226 4.584742 2.161139 38 H 6.859515 5.077128 4.648612 2.675375 3.403673 39 H 6.179927 5.875686 4.633380 2.675760 3.403981 40 H 3.778662 4.023021 2.686509 4.593600 2.150938 41 H 4.904130 7.143521 6.283571 9.740581 6.905652 42 H 7.650927 10.059223 9.629225 13.898524 10.611241 43 H 6.517784 8.773197 8.654892 13.585940 9.854571 44 H 3.356316 5.095667 4.951253 9.788007 6.059509 45 H 2.579463 3.930848 3.509029 8.030013 4.423378 46 H 2.771818 4.805819 4.202425 8.590564 5.102896 47 H 2.697428 4.501066 4.416724 9.468508 5.611704 48 H 3.440356 5.716484 5.412509 10.249726 6.538510 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005925 9.042507 8.998184 7.904899 6.702713 27 C 8.678995 9.581275 9.337824 8.132040 7.056859 28 C 10.062193 10.964577 10.698343 9.472412 8.421645 29 C 10.818388 11.820459 11.681095 10.510626 9.378359 30 C 10.293834 11.396449 11.419675 10.343308 9.121415 31 C 8.937341 10.064392 10.147799 9.122064 7.867767 32 H 7.957350 8.391000 8.115257 7.366387 6.878078 33 H 9.046902 10.005284 10.067681 9.182978 8.135515 34 H 5.091745 5.978408 5.818374 4.709302 3.526903 35 H 6.793383 8.061473 8.385722 7.534694 6.162447 36 H 2.942637 4.261985 5.272404 5.281510 4.281309 37 H 1.084397 2.133401 3.385690 3.873406 3.401982 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239165 9.026516 8.651129 7.392602 6.419262 42 H 11.896390 12.887315 12.719946 11.529831 10.419491 43 H 11.021436 12.176224 12.282805 11.252773 9.998141 44 H 6.996823 8.149176 8.469542 7.717641 6.493474 45 H 5.341689 6.429147 6.724709 6.024351 4.851602 46 H 6.461636 7.448791 7.319170 6.159506 4.928021 47 H 6.817032 7.974613 8.117505 7.145024 5.828651 48 H 7.844133 8.946277 8.938118 7.824728 6.542644 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559805 5.492797 6.270264 7.037668 7.091122 33 H 3.049848 3.543624 3.918420 3.899898 3.446006 34 H 3.196771 3.609147 4.993487 5.876984 5.634935 35 H 2.758456 4.040160 4.998695 5.055749 4.099515 36 H 7.296779 8.316117 9.604949 10.031208 9.209440 37 H 8.304594 9.118375 10.487196 11.129014 10.480130 38 H 10.013828 10.597409 11.981591 12.807344 12.337615 39 H 8.131965 8.174671 9.461990 10.593005 10.567310 40 H 5.898301 6.137655 7.480707 8.486316 8.320388 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752666 3.992904 4.928462 4.987725 4.059047 45 H 3.461357 4.469136 5.690058 6.121647 5.430986 46 H 3.332397 3.678429 4.770657 5.476096 5.248258 47 H 4.010173 4.743007 5.666724 5.989918 5.425470 48 H 2.668753 3.205898 3.956670 4.270894 3.875550 31 32 33 34 35 31 C 0.000000 32 H 6.399875 0.000000 33 H 2.983892 4.162718 0.000000 34 H 4.434773 5.025351 4.939867 0.000000 35 H 2.823871 7.125631 4.717943 3.490891 0.000000 36 H 7.845962 8.835513 8.537837 5.235500 5.212384 37 H 9.101474 8.415090 9.218511 5.622219 6.806279 38 H 10.990919 9.137471 10.836997 6.999127 8.928241 39 H 9.422538 7.414278 9.463196 4.995943 8.072187 40 H 7.124755 6.525130 7.563343 2.752376 5.623862 41 H 3.367021 5.154734 4.126625 3.169564 4.522649 42 H 3.386795 7.796098 4.661896 6.930400 6.063033 43 H 2.135603 7.883678 3.961813 6.556505 4.572214 44 H 2.821677 5.161008 2.696178 3.633696 2.562633 45 H 4.113855 4.605386 3.796697 2.539876 3.070307 46 H 4.258923 7.389843 6.180203 2.647839 3.061403 47 H 4.432644 8.586483 6.758213 3.889005 2.512479 48 H 3.076712 7.833356 5.640787 3.742862 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726904 2.457379 0.000000 39 H 6.291869 4.957346 4.303482 0.000000 40 H 4.747491 4.298105 4.956559 2.472106 0.000000 41 H 8.219256 8.790051 10.064961 7.332745 5.455357 42 H 11.095134 12.212084 13.878707 11.571442 9.507743 43 H 9.719465 11.124037 13.085624 11.529168 9.238633 44 H 5.985753 7.000185 8.945362 8.242349 6.075948 45 H 4.836361 5.447359 7.241147 6.598916 4.561325 46 H 5.816681 6.899124 8.475730 6.380757 4.040676 47 H 5.393037 7.007444 8.908434 7.556033 5.157838 48 H 6.714304 8.125843 9.936776 8.085760 5.700218 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475716 5.984676 4.538842 0.000000 45 H 4.538497 7.176814 6.087545 1.771950 0.000000 46 H 3.518054 6.435967 6.082682 4.762077 4.411334 47 H 4.911892 6.909366 6.005886 4.906861 4.853023 48 H 3.563922 5.172123 4.573730 4.424111 4.756264 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729730 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766381468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341818869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000042 -0.000003 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3102 1624. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000208 0.000002156 0.000001425 2 9 0.000000359 0.000001878 0.000001346 3 9 -0.000001762 -0.000000497 -0.000000602 4 8 -0.000000598 -0.000000235 -0.000000581 5 7 0.000000991 -0.000000510 -0.000000048 6 7 0.000001605 -0.000000746 -0.000000561 7 7 0.000001876 -0.000001645 -0.000000181 8 7 -0.000000341 0.000000251 0.000000217 9 7 -0.000000138 -0.000003006 -0.000001981 10 6 0.000002844 -0.000001715 -0.000000433 11 6 0.000001853 -0.000000589 -0.000000061 12 6 0.000001206 0.000000529 0.000000356 13 6 0.000000074 0.000000074 0.000000354 14 6 -0.000000502 0.000001167 0.000000686 15 6 -0.000001676 0.000001378 0.000000472 16 6 -0.000000333 0.000001000 0.000000730 17 6 0.000000062 0.000001133 0.000000773 18 6 -0.000000164 0.000000529 0.000000224 19 6 -0.000000117 -0.000002602 -0.000001627 20 6 -0.000000021 -0.000000289 -0.000000180 21 6 0.000000527 -0.000000476 0.000000101 22 6 0.000000389 -0.000001109 -0.000000707 23 6 0.000000019 -0.000001727 -0.000001111 24 6 -0.000000665 -0.000001630 -0.000001193 25 6 -0.000000397 -0.000001108 -0.000000794 26 6 -0.000000334 0.000000621 0.000000323 27 6 -0.000000768 -0.000000024 -0.000000322 28 6 -0.000000982 0.000000055 -0.000000378 29 6 -0.000000792 0.000000648 0.000000375 30 6 -0.000000229 0.000001371 0.000000688 31 6 -0.000000134 0.000001286 0.000000717 32 1 0.000002329 -0.000002385 -0.000000976 33 1 0.000001747 -0.000000120 0.000000405 34 1 -0.000000481 -0.000000236 -0.000000218 35 1 -0.000000237 0.000001766 0.000001034 36 1 0.000000437 0.000001424 0.000000999 37 1 0.000000910 0.000000132 0.000000313 38 1 0.000000847 -0.000001142 -0.000000500 39 1 -0.000000992 -0.000002195 -0.000001645 40 1 -0.000000979 -0.000000924 -0.000000826 41 1 -0.000001104 -0.000000577 -0.000000608 42 1 -0.000000994 0.000000742 0.000000270 43 1 -0.000000107 0.000001872 0.000001193 44 1 0.000001252 0.000000863 0.000000854 45 1 0.000001287 0.000000295 0.000000434 46 1 -0.000002061 0.000000859 0.000000060 47 1 -0.000002024 0.000001921 0.000000753 48 1 -0.000001891 0.000001539 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003006 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 0.000000792 RMS 0.000000142 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 DE= 1.13D-10 DEPred=-7.94D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 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 0.00002 0.00045 0.00117 0.00297 Eigenvalues --- 0.00330 0.00535 0.00659 0.00942 0.01153 Eigenvalues --- 0.01461 0.01614 0.01755 0.01790 0.01855 Eigenvalues --- 0.01969 0.02025 0.02051 0.02117 0.02146 Eigenvalues --- 0.02167 0.02218 0.02227 0.02243 0.02252 Eigenvalues --- 0.02262 0.02329 0.02403 0.02432 0.02469 Eigenvalues --- 0.02576 0.02917 0.03066 0.03263 0.03553 Eigenvalues --- 0.04150 0.04608 0.04866 0.05166 0.05497 Eigenvalues --- 0.05562 0.05713 0.05800 0.06156 0.07203 Eigenvalues --- 0.07431 0.08103 0.08585 0.09125 0.10254 Eigenvalues --- 0.11545 0.12895 0.13631 0.14208 0.15103 Eigenvalues --- 0.15229 0.15311 0.15455 0.15770 0.15869 Eigenvalues --- 0.15932 0.15969 0.16009 0.16081 0.16174 Eigenvalues --- 0.17011 0.17350 0.18275 0.20103 0.20264 Eigenvalues --- 0.20905 0.21672 0.21892 0.22407 0.22651 Eigenvalues --- 0.22852 0.23114 0.23939 0.24158 0.24492 Eigenvalues --- 0.24758 0.25004 0.25458 0.25565 0.26305 Eigenvalues --- 0.27124 0.28088 0.29013 0.30076 0.30850 Eigenvalues --- 0.31063 0.31803 0.33306 0.33986 0.34341 Eigenvalues --- 0.34541 0.34674 0.34811 0.34961 0.35318 Eigenvalues --- 0.35441 0.35501 0.35528 0.35583 0.35627 Eigenvalues --- 0.35696 0.35831 0.36010 0.36207 0.36744 Eigenvalues --- 0.37421 0.39395 0.40635 0.41160 0.41725 Eigenvalues --- 0.42423 0.42915 0.43595 0.45024 0.45234 Eigenvalues --- 0.45859 0.46239 0.46901 0.47613 0.47936 Eigenvalues --- 0.48309 0.48945 0.49200 0.49491 0.50936 Eigenvalues --- 0.51623 0.52941 0.53182 0.55154 0.59302 Eigenvalues --- 0.61525 0.66500 1.26094 Eigenvalue 1 is 2.98D-11 Eigenvector: D38 D35 D37 D36 D32 1 0.31437 0.29071 0.27886 0.27524 0.25887 D34 D33 D31 D30 D74 1 0.25520 0.25158 0.22336 0.21974 0.15772 Eigenvalue 2 is 2.42D-05 Eigenvector: A85 D15 D16 D55 D76 1 -0.27222 0.20936 0.20843 -0.20382 0.19965 D6 D14 D56 D54 D74 1 0.19358 0.18281 -0.17884 -0.16639 0.15541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 89 88 87 86 85 RFO step: Lambda=-1.34550818D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.22681 0.09654 0.39406 0.03595 0.24664 Iteration 1 RMS(Cart)= 0.00012883 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 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00002 0.00002 3.24658 R3 2.55985 0.00000 0.00000 0.00001 0.00001 2.55986 R4 2.54148 0.00000 0.00000 -0.00002 -0.00002 2.54146 R5 2.65408 0.00000 0.00000 -0.00003 -0.00003 2.65405 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00001 0.00001 2.49455 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49731 0.00000 0.00000 -0.00002 -0.00002 2.49729 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 -0.00002 -0.00002 2.60713 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04179 R18 2.93579 0.00000 0.00000 0.00004 0.00004 2.93583 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00001 0.00001 2.06040 R21 2.95522 0.00000 0.00000 -0.00001 -0.00001 2.95521 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84684 0.00000 0.00000 0.00002 0.00002 2.84685 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00002 0.00002 2.78676 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00001 0.00001 2.64610 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 -0.00001 -0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 -0.00001 -0.00001 1.56332 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00001 0.00001 2.11301 A5 2.25552 0.00000 0.00000 -0.00001 -0.00001 2.25551 A6 1.78838 0.00000 0.00000 0.00001 0.00001 1.78839 A7 1.78572 0.00000 0.00000 0.00001 0.00002 1.78573 A8 1.95766 0.00000 0.00000 0.00002 0.00002 1.95768 A9 2.00893 0.00000 0.00000 -0.00002 -0.00002 2.00891 A10 2.12277 0.00000 0.00000 0.00001 0.00002 2.12278 A11 2.15146 0.00000 0.00000 0.00001 0.00001 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00006 0.00006 1.95455 A16 1.90063 0.00000 0.00000 -0.00002 -0.00002 1.90061 A17 1.86029 0.00000 0.00000 0.00002 0.00002 1.86031 A18 1.93134 0.00000 0.00000 -0.00006 -0.00006 1.93128 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00001 0.00001 1.89709 A21 1.91353 0.00000 0.00000 0.00003 0.00003 1.91357 A22 1.92945 0.00000 0.00000 -0.00002 -0.00002 1.92943 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 -0.00001 -0.00001 1.91500 A25 1.90810 0.00000 0.00000 -0.00001 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 -0.00002 -0.00002 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00001 0.00001 1.88996 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00001 1.92878 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00001 0.00001 1.92596 A43 2.10973 0.00000 0.00000 -0.00003 -0.00003 2.10970 A44 2.24729 0.00000 0.00000 0.00002 0.00002 2.24731 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99293 A46 2.08175 0.00000 0.00000 0.00002 0.00002 2.08177 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11336 0.00000 0.00000 0.00001 0.00001 2.11337 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09043 A50 2.07939 0.00000 0.00000 -0.00002 -0.00002 2.07938 A51 2.10630 0.00000 0.00000 0.00001 0.00001 2.10631 A52 2.10029 0.00000 0.00000 -0.00001 -0.00001 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00001 0.00001 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 -0.00001 -0.00001 2.09599 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00001 0.00001 2.09286 A59 2.09848 0.00000 0.00000 -0.00001 -0.00001 2.09847 A60 2.08788 0.00000 0.00000 0.00001 0.00001 2.08789 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09957 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00001 0.00001 2.09925 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13974 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08885 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06890 0.00000 0.00000 0.00001 0.00001 2.06891 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 -0.00001 -0.00001 2.13824 A75 2.06200 0.00000 0.00000 0.00001 0.00001 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 -0.00001 -0.00001 2.11827 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08328 A81 2.08377 0.00000 0.00000 -0.00001 -0.00001 2.08376 A82 2.05169 0.00000 0.00000 0.00001 0.00001 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14150 0.00000 0.00000 0.00000 -0.00001 3.14150 A85 3.14189 0.00000 0.00000 -0.00010 -0.00010 3.14179 D1 0.00026 0.00000 0.00000 -0.00001 -0.00001 0.00024 D2 3.12762 0.00000 0.00000 0.00003 0.00003 3.12765 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 -0.00001 -0.00001 -3.11310 D5 1.26449 0.00000 0.00000 0.00004 0.00004 1.26453 D6 -0.84895 0.00000 0.00000 0.00004 0.00004 -0.84891 D7 -2.94998 0.00000 0.00000 0.00005 0.00005 -2.94993 D8 0.00508 0.00000 0.00000 0.00006 0.00006 0.00513 D9 3.08667 0.00000 0.00000 0.00002 0.00002 3.08669 D10 -0.00608 0.00000 0.00000 -0.00006 -0.00006 -0.00615 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 -0.00002 -0.00002 -3.08134 D13 0.06781 0.00000 0.00000 0.00004 0.00004 0.06785 D14 -1.58258 0.00000 0.00000 0.00004 0.00003 -1.58255 D15 2.55898 0.00000 0.00000 0.00009 0.00008 2.55906 D16 0.51528 0.00000 0.00000 0.00008 0.00008 0.51535 D17 1.48602 0.00000 -0.00001 -0.00001 -0.00002 1.48600 D18 -0.65560 0.00000 0.00000 0.00004 0.00004 -0.65557 D19 -2.69930 0.00000 0.00000 0.00003 0.00003 -2.69928 D20 -0.00262 0.00000 0.00000 -0.00004 -0.00004 -0.00265 D21 3.13200 0.00000 0.00000 -0.00004 -0.00004 3.13196 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00004 0.00004 0.00415 D25 3.13782 0.00000 0.00000 -0.00003 -0.00003 3.13780 D26 -0.00853 0.00000 0.00000 0.00002 0.00002 -0.00851 D27 -3.13584 0.00000 0.00000 -0.00002 -0.00002 -3.13586 D28 0.01515 0.00000 0.00000 -0.00002 -0.00002 0.01513 D29 -3.13630 0.00000 0.00000 0.00002 0.00002 -3.13628 D30 0.95273 0.00000 0.00000 -0.00013 -0.00012 0.95260 D31 3.07486 0.00000 0.00000 -0.00013 -0.00013 3.07473 D32 -1.09202 0.00000 0.00000 -0.00014 -0.00014 -1.09216 D33 3.07682 0.00000 0.00000 -0.00016 -0.00015 3.07666 D34 -1.08424 0.00000 0.00000 -0.00016 -0.00016 -1.08440 D35 1.03207 0.00000 0.00000 -0.00017 -0.00017 1.03190 D36 -1.11122 0.00000 0.00000 -0.00019 -0.00018 -1.11140 D37 1.01091 0.00000 0.00000 -0.00019 -0.00019 1.01072 D38 3.12722 0.00000 0.00000 -0.00020 -0.00020 3.12702 D39 -1.04233 0.00000 0.00000 -0.00002 -0.00002 -1.04235 D40 1.08946 0.00000 0.00000 -0.00002 -0.00002 1.08944 D41 -3.13060 0.00000 0.00000 -0.00001 -0.00001 -3.13060 D42 3.12830 0.00000 0.00000 -0.00005 -0.00005 3.12825 D43 -1.02310 0.00000 0.00000 -0.00005 -0.00005 -1.02314 D44 1.04003 0.00000 0.00000 -0.00003 -0.00003 1.04000 D45 1.02373 0.00000 0.00000 -0.00003 -0.00003 1.02370 D46 -3.12766 0.00000 0.00000 -0.00003 -0.00003 -3.12769 D47 -1.06454 0.00000 0.00000 -0.00002 -0.00002 -1.06456 D48 -0.02879 0.00000 -0.00001 -0.00002 -0.00003 -0.02882 D49 -3.13850 0.00000 0.00000 0.00006 0.00005 -3.13844 D50 2.04345 0.00000 -0.00001 0.00001 0.00001 2.04346 D51 -1.06626 0.00000 0.00000 0.00009 0.00009 -1.06617 D52 -2.13104 0.00000 -0.00001 0.00000 -0.00001 -2.13105 D53 1.04244 0.00000 0.00000 0.00008 0.00008 1.04251 D54 1.00705 0.00000 0.00000 0.00001 0.00001 1.00706 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00002 0.00002 -1.13152 D58 0.96493 0.00000 0.00000 0.00001 0.00001 0.96494 D59 3.05544 0.00000 0.00000 0.00001 0.00001 3.05545 D60 3.08502 0.00000 0.00000 -0.00001 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 -0.00001 -0.00001 -1.10171 D62 0.98880 0.00000 0.00000 -0.00001 -0.00001 0.98879 D63 2.36967 0.00000 0.00000 -0.00008 -0.00009 2.36958 D64 -0.78752 0.00000 0.00000 -0.00004 -0.00004 -0.78755 D65 -1.76458 0.00000 0.00000 -0.00010 -0.00010 -1.76468 D66 1.36143 0.00000 0.00000 -0.00005 -0.00005 1.36137 D67 0.30964 0.00000 0.00000 -0.00008 -0.00009 0.30955 D68 -2.84754 0.00000 0.00000 -0.00004 -0.00004 -2.84759 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13764 0.00000 0.00000 -0.00003 -0.00003 3.13761 D71 3.10445 0.00000 0.00000 0.00002 0.00002 3.10447 D72 -0.02644 0.00000 0.00000 -0.00002 -0.00002 -0.02646 D73 2.83196 0.00000 0.00000 0.00000 0.00000 2.83196 D74 -0.30741 0.00000 0.00000 -0.00001 -0.00001 -0.30742 D75 -0.32082 0.00000 0.00000 0.00004 0.00004 -0.32078 D76 2.82299 0.00000 0.00000 0.00003 0.00003 2.82302 D77 3.13259 0.00000 0.00000 0.00003 0.00003 3.13262 D78 -0.02753 0.00000 0.00000 0.00001 0.00001 -0.02753 D79 -0.01120 0.00000 0.00000 0.00004 0.00004 -0.01117 D80 3.11186 0.00000 0.00000 0.00002 0.00002 3.11187 D81 -3.13623 0.00000 0.00000 -0.00004 -0.00004 -3.13627 D82 -0.00116 0.00000 0.00000 -0.00002 -0.00001 -0.00117 D83 0.00753 0.00000 0.00000 -0.00005 -0.00005 0.00748 D84 -3.14058 0.00000 0.00000 -0.00003 -0.00002 -3.14060 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 -0.00002 -0.00002 3.13919 D87 -3.11603 0.00000 0.00000 0.00002 0.00002 -3.11601 D88 0.01590 0.00000 0.00000 0.00001 0.00001 0.01591 D89 3.13797 0.00000 0.00000 -0.00001 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 -0.00002 -0.00002 0.00037 D91 0.00602 0.00000 0.00000 0.00000 0.00001 0.00603 D92 -3.13155 0.00000 0.00000 -0.00001 -0.00001 -3.13156 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00001 0.00001 -0.00400 D96 3.14075 0.00000 0.00000 0.00002 0.00002 3.14077 D97 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00002 0.00002 3.13842 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10966 0.00000 0.00000 0.00007 0.00007 -3.10958 D102 0.02721 0.00000 0.00000 0.00005 0.00005 0.02726 D103 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00175 D104 3.13862 0.00000 0.00000 -0.00003 -0.00003 3.13860 D105 -0.02214 0.00000 0.00000 -0.00006 -0.00006 -0.02220 D106 3.10872 0.00000 0.00000 -0.00008 -0.00008 3.10865 D107 -3.13280 0.00000 0.00000 0.00001 0.00002 -3.13278 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 -0.00001 -0.00001 3.13916 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00001 0.00001 0.00235 D112 -3.13727 0.00000 0.00000 0.00002 0.00002 -3.13725 D113 -3.14042 0.00000 0.00000 0.00002 0.00002 -3.14040 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00002 0.00002 -0.00081 D116 3.14022 0.00000 0.00000 -0.00001 0.00000 3.14022 D117 0.00069 0.00000 0.00000 -0.00002 -0.00002 0.00067 D118 3.14116 0.00000 0.00000 -0.00002 -0.00002 3.14114 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -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 0.000951 0.000006 NO RMS Displacement 0.000129 0.000004 NO Predicted change in Energy=-6.904269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992882 7.927858 6.677331 2 9 0 -2.006958 10.812353 2.835593 3 9 0 2.412113 9.469299 -0.000067 4 8 0 1.072908 8.393403 4.471262 5 7 0 1.117184 11.169764 5.084480 6 7 0 2.151673 10.906596 5.914807 7 7 0 2.699573 12.550987 4.462558 8 7 0 -0.511426 7.358144 6.486205 9 7 0 3.789967 4.281976 11.978499 10 6 0 3.071419 11.759434 5.503356 11 6 0 1.464025 12.145405 4.227377 12 6 0 -0.104959 10.396196 5.145242 13 6 0 -0.064524 9.169006 4.193417 14 6 0 -1.365246 8.319457 4.372160 15 6 0 -1.373827 7.104254 3.433528 16 6 0 -1.499423 7.859330 5.800373 17 6 0 -2.209218 7.235784 8.040596 18 6 0 -0.890934 7.007105 7.765322 19 6 0 2.997954 4.744227 11.268351 20 6 0 0.109707 6.428939 8.681370 21 6 0 -0.108308 6.398463 10.064215 22 6 0 0.832934 5.843622 10.916330 23 6 0 2.017585 5.316135 10.389560 24 6 0 2.251281 5.348805 9.010462 25 6 0 1.300571 5.902463 8.167284 26 6 0 0.062454 9.652297 2.751323 27 6 0 1.187989 9.325329 1.997131 28 6 0 1.313324 9.799561 0.701573 29 6 0 0.353056 10.600188 0.105792 30 6 0 -0.775486 10.932552 0.846821 31 6 0 -0.899215 10.457710 2.141243 32 1 0 4.042465 11.816791 5.974517 33 1 0 0.794572 12.524826 3.468898 34 1 0 0.904482 7.946414 5.320403 35 1 0 -2.219835 8.957064 4.135834 36 1 0 -2.757727 7.022253 8.945840 37 1 0 -1.011446 6.825636 10.485861 38 1 0 0.658396 5.825516 11.985894 39 1 0 3.169959 4.940254 8.605329 40 1 0 1.475340 5.924062 7.098125 41 1 0 1.961268 8.705277 2.430152 42 1 0 0.485600 10.953732 -0.909430 43 1 0 -1.558762 11.555874 0.432485 44 1 0 -0.946232 11.045225 4.900461 45 1 0 -0.210528 10.061553 6.177551 46 1 0 -0.494674 6.482312 3.614657 47 1 0 -2.270449 6.502918 3.599936 48 1 0 -1.365103 7.426661 2.389953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904213 0.000000 3 F 8.727981 5.419681 0.000000 4 O 4.649098 4.244091 4.789969 0.000000 5 N 5.471725 3.865941 5.515526 2.843621 0.000000 6 N 5.993393 5.175389 6.092568 3.092522 1.352356 7 N 7.660456 5.274590 5.430880 4.464485 2.190552 8 N 2.553180 5.243581 7.421305 2.764392 4.375575 9 N 9.348897 12.642899 13.126037 8.980248 10.105093 10 C 7.268765 5.814107 5.997254 4.048387 2.083795 11 C 6.607117 3.970115 5.092317 3.780208 1.344172 12 C 4.096350 3.020805 5.802498 2.419256 1.447665 13 C 4.035536 2.883977 4.879469 1.404461 2.488666 14 C 2.848923 2.997893 5.891260 2.441287 3.846311 15 C 3.717784 3.808987 5.631728 2.953863 5.045706 16 C 1.733254 4.215193 7.178942 2.944258 4.279967 17 C 1.718019 6.318608 9.539263 4.985235 5.939678 18 C 2.539625 6.326741 8.790551 4.077907 5.342957 19 C 8.191648 11.531813 12.233019 7.951270 9.114005 20 C 3.986100 7.607082 9.482205 4.744669 6.035566 21 C 4.704339 8.679878 10.819997 6.054435 7.004636 22 C 6.078653 9.902100 11.610644 6.935263 7.903105 23 C 6.760660 10.171911 11.195926 6.737079 7.951074 24 C 6.292556 9.279653 9.909287 5.591286 7.112178 25 C 4.975533 7.967038 8.981284 4.462868 6.105881 26 C 5.265197 2.373879 3.622779 2.358818 2.976371 27 C 6.429376 3.622422 2.346914 2.646329 3.597037 28 C 7.599761 4.074808 1.344882 4.030588 4.596281 29 C 7.843581 3.614761 2.351559 4.944231 5.069087 30 C 6.923863 2.342261 3.608201 4.795875 4.647174 31 C 5.599971 1.354618 4.065348 3.685053 3.638066 32 H 8.069315 6.888923 6.623022 4.774686 3.125392 33 H 6.765423 3.343981 4.897591 4.260383 2.133160 34 H 4.126868 4.781670 5.735811 0.974272 3.238965 35 H 2.848872 2.275531 6.230811 3.357437 4.114812 36 H 2.453886 7.229359 10.618122 6.047781 6.864903 37 H 4.432368 8.683983 11.343032 6.555747 7.251030 38 H 6.777353 10.756424 12.649740 7.952078 8.740766 39 H 7.115024 9.724807 9.753944 5.780344 7.444264 40 H 4.915005 7.361451 7.989404 3.627672 5.630314 41 H 6.571644 4.511205 2.587075 2.247794 3.719090 42 H 8.877764 4.500892 2.596524 5.987659 6.030963 43 H 7.363240 2.555119 4.506522 5.765295 5.380597 44 H 4.130862 2.333034 6.146316 3.360551 2.075346 45 H 3.541741 3.867757 6.737356 2.709493 2.045913 46 H 4.208399 4.652225 5.517040 2.615980 5.170172 47 H 3.467380 4.384618 6.609525 3.938423 5.954778 48 H 4.613293 3.474692 4.914461 3.348184 5.237657 6 7 8 9 10 6 N 0.000000 7 N 2.261249 0.000000 8 N 4.473265 6.432051 0.000000 9 N 9.128962 11.227416 7.624309 0.000000 10 C 1.320060 1.359443 5.759698 9.917468 0.000000 11 C 2.203390 1.321509 5.650006 11.283768 2.088256 12 C 2.438263 3.602025 3.345617 9.962306 3.475060 13 C 3.300595 4.376125 2.955642 9.967330 4.273219 14 C 4.630525 5.868285 2.474331 10.036626 5.726870 15 C 5.748365 6.878837 3.182299 10.375285 6.761295 16 C 4.757040 6.436845 1.302955 8.885064 6.015948 17 C 6.083684 8.071553 2.305125 7.760301 7.401765 18 C 5.280898 7.384756 1.379636 6.862072 6.587971 19 C 8.206791 10.361146 6.482070 1.159858 9.080402 20 C 5.645609 7.873072 2.463327 5.387469 6.876459 21 C 6.530571 8.781590 3.726346 4.831205 7.723478 22 C 7.237956 9.493380 4.871046 3.508701 8.325139 23 C 7.162028 9.377502 5.079555 2.595294 8.154855 24 C 6.362550 8.529703 4.247572 3.509262 7.353134 25 C 5.553321 7.738545 2.868513 4.832021 6.673570 26 C 3.993211 4.276112 4.420613 11.308204 4.589944 27 C 4.333275 4.332215 5.187447 11.481873 4.665382 28 C 5.395013 4.861795 6.538516 12.796350 5.476232 29 C 6.088807 5.319133 7.208872 13.881402 6.153621 30 C 5.852642 5.269623 6.681974 13.747283 6.096370 31 C 4.873315 4.766717 5.351297 12.525961 5.363228 32 H 2.099313 2.151377 6.393690 9.637686 1.080839 33 H 3.231542 2.148738 6.124081 12.220076 3.147837 34 H 3.266723 5.016010 1.926122 8.129230 4.389558 35 H 5.106418 6.101116 3.316542 10.930762 6.141724 36 H 6.955393 8.969328 3.347910 7.718706 8.262598 37 H 6.895947 9.101181 4.065813 5.634868 8.114032 38 H 8.056385 10.295579 5.827865 3.491319 9.113581 39 H 6.623673 8.677965 4.887686 3.492279 7.492207 40 H 5.165589 7.236097 2.525525 5.645529 6.256383 41 H 4.126121 4.411945 4.937665 10.680855 4.472683 42 H 7.024830 6.025874 8.283582 14.883880 6.961281 43 H 6.651672 5.946861 7.440791 14.657044 6.869770 44 H 3.262688 3.968750 4.037104 10.875281 4.124936 45 H 2.522523 4.196090 2.737558 9.113642 3.756131 46 H 5.645186 6.910208 3.002190 9.651605 6.643208 47 H 6.656288 7.875556 3.486563 10.576462 7.732369 48 H 6.074723 6.861196 4.184822 11.331549 6.938944 11 12 13 14 15 11 C 0.000000 12 C 2.522681 0.000000 13 C 3.346127 1.553576 0.000000 14 C 4.760631 2.549278 1.563828 0.000000 15 C 5.839247 3.921335 2.560255 1.535520 0.000000 16 C 5.443049 2.968066 2.521209 1.506490 2.487542 17 C 7.220646 4.774849 4.810181 3.917149 4.684042 18 C 6.668209 4.355285 4.256204 3.668894 4.359709 19 C 10.329844 8.891866 8.888877 8.909390 9.277211 20 C 7.372260 5.318779 5.261183 4.931413 5.495159 21 C 8.340759 6.338626 6.491849 6.137557 6.787171 22 C 9.211560 7.410198 7.553884 7.334024 7.902614 23 C 9.215088 7.603623 7.587620 7.528119 7.942633 24 C 8.348140 6.779966 6.569689 6.589225 6.879331 25 C 7.384031 5.594809 5.322162 5.229857 5.568227 26 C 3.218497 2.512421 1.526214 2.538090 3.003470 27 C 3.605970 3.567782 2.533160 3.629263 3.682297 28 C 4.237569 4.702520 3.806447 4.778980 4.684980 29 C 4.539759 5.064331 4.351015 5.133828 5.126159 30 C 4.232562 4.383345 3.849061 4.427652 4.658856 31 C 3.575636 3.107834 2.562983 3.125108 3.625041 32 H 3.131907 4.461716 5.201004 6.636431 7.615829 33 H 1.080471 2.854882 3.538997 4.813088 5.838305 34 H 4.374851 2.655387 1.924527 2.487968 3.075747 35 H 4.872856 2.750038 2.166472 1.092115 2.154499 36 H 8.144555 5.732819 5.869192 4.953816 5.683967 37 H 8.578841 6.487899 6.781069 6.303492 7.067131 38 H 10.039154 8.262466 8.510243 8.263401 8.883020 39 H 8.601795 7.243245 6.914420 7.064475 7.216399 40 H 6.851747 5.129433 4.619326 4.608441 4.789559 41 H 3.913023 3.807914 2.725433 3.871169 3.833132 42 H 5.363225 6.108900 5.433869 6.185485 6.094033 43 H 4.887330 5.066406 4.698350 5.102243 5.371907 44 H 2.733638 1.090366 2.190323 2.807932 4.226817 45 H 3.309040 1.090318 2.180537 2.761830 4.198636 46 H 6.023500 4.220551 2.781783 2.169518 1.092030 47 H 6.795413 4.715393 3.510890 2.171529 1.092349 48 H 5.800573 4.242372 2.824847 2.173990 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431299 0.000000 18 C 2.226560 1.365994 0.000000 19 C 7.734924 6.613690 5.702217 0.000000 20 C 3.596591 2.537519 1.474688 4.227611 0.000000 21 C 4.716958 3.034793 2.503570 3.719583 1.400257 22 C 5.972938 4.411649 3.775482 2.453548 2.420888 23 C 6.316472 5.202744 4.266789 1.435436 2.792175 24 C 5.538519 4.939370 3.764817 2.453792 2.421018 25 C 4.155908 3.756649 2.486866 3.720112 1.399864 26 C 3.866639 6.243111 5.748580 10.258951 6.749647 27 C 4.882211 7.240903 6.555006 10.498476 7.364158 28 C 6.137899 8.534782 7.909053 11.834322 8.745682 29 C 6.585760 8.991417 8.551383 12.879848 9.539344 30 C 5.874220 8.214139 7.955383 12.694192 9.079993 31 C 4.527809 6.848304 6.598257 11.451458 7.747398 32 H 6.812073 8.021087 7.118882 8.895888 7.198790 33 H 5.697810 7.609017 7.193429 11.234949 8.049766 34 H 2.452899 4.195184 3.175444 7.072108 3.772333 35 H 2.120071 4.267327 4.329145 9.790103 5.699130 36 H 3.489698 1.079780 2.208793 6.611453 2.940092 37 H 4.822908 2.753580 2.729246 4.584740 2.161143 38 H 6.859537 5.077148 4.648634 2.675367 3.403682 39 H 6.179961 5.875706 4.633394 2.675761 3.403984 40 H 3.778709 4.023038 2.686520 4.593599 2.150935 41 H 4.904120 7.143489 6.283540 9.740554 6.905629 42 H 7.650954 10.059232 9.629228 13.898497 10.611244 43 H 6.517836 8.773233 8.654929 13.585955 9.854611 44 H 3.356455 5.095824 4.951454 9.788218 6.059734 45 H 2.579399 3.930734 3.509077 8.030227 4.423522 46 H 2.771832 4.805862 4.202434 8.590600 5.102912 47 H 2.697454 4.501144 4.416753 9.468561 5.611737 48 H 3.440379 5.716531 5.412528 10.249764 6.538536 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407634 1.399688 0.000000 24 C 2.789236 2.426702 1.399139 0.000000 25 C 2.414395 2.789157 2.407571 1.386122 0.000000 26 C 8.005935 9.042510 8.998194 7.904924 6.702748 27 C 8.678985 9.581256 9.337812 8.132045 7.056875 28 C 10.062186 10.964556 10.698326 9.472414 8.421662 29 C 10.818389 11.820446 11.681085 10.510634 9.378383 30 C 10.293856 11.396458 11.419687 10.343336 9.121458 31 C 8.937366 10.064407 10.147819 9.122099 7.867814 32 H 7.956935 8.390551 8.114879 7.366148 6.877898 33 H 9.046863 10.005208 10.067598 9.182930 8.135512 34 H 5.091724 5.978399 5.818395 4.709350 3.526947 35 H 6.793430 8.061516 8.385772 7.534747 6.162503 36 H 2.942668 4.262024 5.272453 5.281549 4.281338 37 H 1.084398 2.133399 3.385689 3.873398 3.401980 38 H 2.146846 1.083863 2.157579 3.408479 3.872994 39 H 3.873210 3.408590 2.157019 1.083982 2.147636 40 H 3.395687 3.872705 3.390745 2.142438 1.083565 41 H 8.239142 9.026484 8.651105 7.392597 6.419266 42 H 11.896390 12.887299 12.719931 11.529835 10.419513 43 H 11.021476 12.176249 12.282831 11.252814 9.998198 44 H 6.997062 8.149404 8.469763 7.717863 6.493710 45 H 5.341801 6.429291 6.724916 6.024606 4.851854 46 H 6.461665 7.448818 7.319202 6.159531 4.928037 47 H 6.817087 7.974665 8.117554 7.145055 5.828671 48 H 7.844172 8.946311 8.938155 7.824760 6.542672 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825205 2.428897 1.384945 0.000000 30 C 2.443016 2.785967 2.380734 1.390394 0.000000 31 C 1.394881 2.378964 2.720503 2.394064 1.384310 32 H 5.560081 5.493179 6.270675 7.038025 7.091389 33 H 3.049973 3.543678 3.918452 3.899956 3.446115 34 H 3.196751 3.609144 4.993486 5.876968 5.634914 35 H 2.758453 4.040165 4.998716 5.055775 4.099550 36 H 7.296752 8.316092 9.604938 10.031203 9.209443 37 H 8.304598 9.118361 10.487186 11.129013 10.480150 38 H 10.013825 10.597384 11.981563 12.807324 12.337617 39 H 8.131994 8.174679 9.461993 10.593013 10.567338 40 H 5.898361 6.137697 7.480750 8.486365 8.320457 41 H 2.146041 1.081635 2.145991 3.402894 3.867495 42 H 3.908183 3.404870 2.147689 1.083161 2.162221 43 H 3.410126 3.868861 3.377265 2.162201 1.083386 44 H 2.752543 3.992777 4.928279 4.987490 4.058799 45 H 3.461365 4.469204 5.690088 6.121602 5.430885 46 H 3.332347 3.678381 4.770645 5.476101 5.248277 47 H 4.010133 4.742972 5.666727 5.989945 5.425516 48 H 2.668701 3.205859 3.956672 4.270918 3.875588 31 32 33 34 35 31 C 0.000000 32 H 6.400100 0.000000 33 H 2.984049 4.162721 0.000000 34 H 4.434747 5.025398 4.939839 0.000000 35 H 2.823893 7.125672 4.718091 3.490841 0.000000 36 H 7.845952 8.835098 8.537800 5.235421 5.212387 37 H 9.101494 8.414622 9.218472 5.622177 6.806323 38 H 10.990928 9.136954 10.836904 6.999109 8.928283 39 H 9.422574 7.414121 9.463145 4.996011 8.072238 40 H 7.124826 6.525096 7.563386 2.752468 5.623930 41 H 3.367024 5.155135 4.126637 3.169577 4.522651 42 H 3.386792 7.796466 4.661926 6.930386 6.063065 43 H 2.135608 7.883904 3.961925 6.556487 4.572267 44 H 2.821465 5.161008 2.696106 3.633748 2.562643 45 H 4.113759 4.605435 3.796675 2.540032 3.070150 46 H 4.258919 7.389941 6.180240 2.647791 3.061405 47 H 4.432657 8.586545 6.758321 3.888942 2.512485 48 H 3.076714 7.833527 5.640887 3.742819 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726943 2.457378 0.000000 39 H 6.291909 4.957339 4.303470 0.000000 40 H 4.747518 4.298104 4.956551 2.472100 0.000000 41 H 8.219226 8.790024 10.064924 7.332744 5.455387 42 H 11.095136 12.212083 13.878682 11.571445 9.507792 43 H 9.719489 11.124076 13.085643 11.529207 9.238714 44 H 5.985893 7.000420 8.945588 8.242557 6.076187 45 H 4.836217 5.447399 7.241262 6.599204 4.561627 46 H 5.816739 6.899157 8.475763 6.380774 4.040686 47 H 5.393129 7.007510 8.908496 7.556052 5.157842 48 H 6.714358 8.125886 9.936815 8.085784 5.700246 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950474 2.518477 0.000000 44 H 4.475639 5.984425 4.538586 0.000000 45 H 4.538632 7.176760 6.087406 1.771957 0.000000 46 H 3.517993 6.435985 6.082724 4.762077 4.411364 47 H 4.911843 6.909409 6.005965 4.906880 4.852964 48 H 3.563878 5.172162 4.573794 4.424038 4.756217 46 47 48 46 H 0.000000 47 H 1.775956 0.000000 48 H 1.774639 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319045 0.0729732 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 3126.4701915898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4277359701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000020 0.000002 0.000021 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3671 3581. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3671 3581. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738099 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 0.000004760 -0.000002235 0.000005603 2 9 0.000001211 0.000001318 -0.000002350 3 9 0.000004961 -0.000003106 -0.000004642 4 8 0.000009580 -0.000001171 0.000002950 5 7 0.000005602 -0.000013934 -0.000006321 6 7 0.000004478 0.000002366 0.000006199 7 7 0.000015846 0.000001633 -0.000000377 8 7 0.000006244 -0.000000045 -0.000010277 9 7 0.000001187 -0.000008192 0.000000156 10 6 -0.000008682 -0.000005279 -0.000005470 11 6 -0.000006220 0.000001303 0.000004752 12 6 -0.000004597 -0.000006027 -0.000002071 13 6 -0.000000142 0.000009088 0.000001141 14 6 -0.000004900 0.000000561 0.000000820 15 6 -0.000005622 0.000001396 0.000002548 16 6 -0.000001516 0.000004497 -0.000003538 17 6 -0.000005933 0.000002681 0.000000413 18 6 -0.000003469 0.000000344 0.000012074 19 6 0.000000291 0.000005776 -0.000003571 20 6 -0.000001981 -0.000002754 0.000000779 21 6 -0.000002166 0.000003989 -0.000005935 22 6 -0.000000484 -0.000000282 0.000003212 23 6 -0.000002126 -0.000005801 -0.000000943 24 6 0.000000479 -0.000003108 -0.000005852 25 6 -0.000000820 0.000002040 0.000001008 26 6 0.000003946 0.000007566 0.000001837 27 6 -0.000001052 -0.000000124 0.000001640 28 6 -0.000007102 0.000000276 0.000003919 29 6 -0.000001709 0.000003606 -0.000001048 30 6 -0.000001874 0.000000435 0.000000050 31 6 -0.000000986 0.000002302 0.000000618 32 1 0.000001295 -0.000003506 -0.000001786 33 1 -0.000000292 0.000001456 -0.000003550 34 1 0.000001740 -0.000001985 0.000002075 35 1 0.000000707 -0.000000564 0.000003413 36 1 0.000002256 0.000000487 0.000001406 37 1 0.000001388 -0.000000502 0.000000272 38 1 0.000000119 -0.000001103 -0.000001325 39 1 -0.000001219 -0.000002197 -0.000001835 40 1 -0.000000394 -0.000000583 -0.000003503 41 1 -0.000001624 -0.000000839 -0.000000242 42 1 -0.000001127 0.000000943 -0.000000177 43 1 -0.000000485 0.000001610 0.000001707 44 1 0.000000562 0.000001359 0.000005296 45 1 0.000003546 0.000001968 -0.000001626 46 1 -0.000000476 0.000000081 0.000000079 47 1 -0.000001379 0.000002552 0.000000664 48 1 -0.000001823 0.000001700 0.000001805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015846 RMS 0.000003928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000019611 RMS 0.000002887 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 DE= 5.12D-09 DEPred=-6.90D-11 R=-7.42D+01 Trust test=-7.42D+01 RLast= 6.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 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 0.00004 0.00053 0.00167 0.00323 Eigenvalues --- 0.00366 0.00591 0.00791 0.00975 0.01293 Eigenvalues --- 0.01517 0.01549 0.01646 0.01830 0.01862 Eigenvalues --- 0.01989 0.02033 0.02066 0.02107 0.02149 Eigenvalues --- 0.02164 0.02212 0.02225 0.02234 0.02245 Eigenvalues --- 0.02253 0.02282 0.02362 0.02422 0.02488 Eigenvalues --- 0.02551 0.02607 0.03203 0.03302 0.03543 Eigenvalues --- 0.04310 0.04556 0.04751 0.05073 0.05485 Eigenvalues --- 0.05514 0.05598 0.05685 0.06324 0.06878 Eigenvalues --- 0.07205 0.08113 0.08395 0.08715 0.10741 Eigenvalues --- 0.10980 0.13029 0.13962 0.14767 0.15164 Eigenvalues --- 0.15361 0.15515 0.15780 0.15821 0.15889 Eigenvalues --- 0.15940 0.15998 0.16019 0.16141 0.16791 Eigenvalues --- 0.17520 0.17940 0.18131 0.18982 0.20755 Eigenvalues --- 0.21079 0.21566 0.22061 0.22523 0.22637 Eigenvalues --- 0.22895 0.23298 0.23665 0.23886 0.24491 Eigenvalues --- 0.24738 0.24898 0.25563 0.25688 0.26428 Eigenvalues --- 0.26877 0.27882 0.28653 0.29735 0.30858 Eigenvalues --- 0.31375 0.32579 0.34024 0.34384 0.34507 Eigenvalues --- 0.34586 0.34729 0.34885 0.34942 0.35277 Eigenvalues --- 0.35458 0.35500 0.35529 0.35564 0.35633 Eigenvalues --- 0.35670 0.35996 0.36247 0.36450 0.36906 Eigenvalues --- 0.37105 0.39331 0.39782 0.40836 0.41318 Eigenvalues --- 0.42502 0.42689 0.43612 0.44518 0.44930 Eigenvalues --- 0.45863 0.46206 0.46841 0.46960 0.47395 Eigenvalues --- 0.47505 0.48447 0.49187 0.49770 0.50763 Eigenvalues --- 0.50937 0.52786 0.53042 0.55014 0.59589 Eigenvalues --- 0.61564 0.66049 1.25964 Eigenvalue 1 is 8.38D-10 Eigenvector: D73 D74 D75 D76 D63 1 0.38037 0.37693 0.37177 0.36833 -0.27975 D65 D67 D64 D66 D68 1 -0.27632 -0.27089 -0.19312 -0.18969 -0.18426 Eigenvalue 2 is 4.15D-05 Eigenvector: D55 D58 D65 D54 D57 1 0.25814 0.25575 -0.22172 0.21902 0.21662 D63 D56 D59 D61 D67 1 -0.20996 0.20877 0.20638 0.19828 -0.18227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 90 89 88 87 86 RFO step: Lambda=-3.87852594D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00563 0.14744 0.23586 0.61543 -0.00435 Iteration 1 RMS(Cart)= 0.00039719 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00005 0.00005 3.27543 R2 3.24658 -0.00001 -0.00002 -0.00005 -0.00007 3.24651 R3 2.55986 0.00000 -0.00001 0.00001 0.00001 2.55986 R4 2.54146 0.00001 0.00002 -0.00002 0.00000 2.54146 R5 2.65405 0.00001 0.00003 -0.00007 -0.00004 2.65401 R6 1.84111 0.00000 0.00000 0.00004 0.00004 1.84115 R7 2.55558 0.00000 0.00000 -0.00005 -0.00004 2.55554 R8 2.54012 0.00000 0.00000 0.00002 0.00002 2.54014 R9 2.73569 -0.00001 0.00000 -0.00008 -0.00008 2.73561 R10 2.49455 0.00000 -0.00001 -0.00001 -0.00002 2.49453 R11 2.56898 0.00000 -0.00001 0.00002 0.00001 2.56899 R12 2.49729 0.00001 0.00002 0.00001 0.00003 2.49732 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60713 0.00001 0.00002 0.00006 0.00008 2.60722 R15 2.19181 0.00000 0.00000 0.00002 0.00003 2.19184 R16 2.04249 0.00000 0.00000 -0.00001 -0.00001 2.04248 R17 2.04179 0.00000 0.00001 0.00001 0.00002 2.04181 R18 2.93583 -0.00001 -0.00004 0.00001 -0.00003 2.93580 R19 2.06049 0.00000 0.00000 0.00002 0.00002 2.06051 R20 2.06040 0.00000 -0.00001 0.00000 -0.00001 2.06040 R21 2.95521 0.00001 0.00001 0.00001 0.00002 2.95523 R22 2.88413 0.00000 0.00001 -0.00002 -0.00002 2.88411 R23 2.90171 0.00000 -0.00001 -0.00007 -0.00008 2.90164 R24 2.84685 -0.00001 -0.00002 -0.00002 -0.00004 2.84682 R25 2.06380 0.00000 -0.00001 -0.00003 -0.00004 2.06376 R26 2.06364 0.00000 0.00001 -0.00003 -0.00003 2.06361 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 -0.00001 -0.00001 2.06409 R29 2.58136 0.00000 0.00000 -0.00001 -0.00002 2.58134 R30 2.04049 0.00000 0.00000 0.00001 0.00001 2.04050 R31 2.78676 -0.00001 -0.00002 -0.00003 -0.00005 2.78671 R32 2.71258 0.00000 0.00000 -0.00005 -0.00005 2.71253 R33 2.64610 -0.00001 -0.00001 -0.00005 -0.00007 2.64604 R34 2.64536 0.00000 0.00000 -0.00003 -0.00004 2.64532 R35 2.61840 0.00000 0.00000 0.00002 0.00002 2.61843 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 -0.00004 -0.00004 2.64499 R38 2.04820 0.00000 0.00000 -0.00002 -0.00003 2.04818 R39 2.64399 0.00000 0.00001 -0.00001 0.00000 2.64399 R40 2.61939 0.00000 0.00000 0.00002 0.00002 2.61941 R41 2.04843 0.00000 0.00000 -0.00003 -0.00003 2.04840 R42 2.04764 0.00000 0.00001 0.00001 0.00002 2.04766 R43 2.63381 0.00000 0.00000 0.00000 -0.00001 2.63380 R44 2.63594 0.00000 0.00000 -0.00003 -0.00003 2.63592 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61717 0.00000 0.00001 0.00001 0.00002 2.61718 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00002 0.00002 2.04690 R50 2.61597 0.00000 0.00000 0.00002 0.00002 2.61599 R51 2.04730 0.00000 0.00000 -0.00001 -0.00001 2.04730 A1 1.56332 0.00000 0.00001 0.00001 0.00002 1.56334 A2 1.86062 0.00000 0.00000 -0.00002 -0.00002 1.86060 A3 1.91279 0.00000 0.00000 0.00002 0.00002 1.91282 A4 2.11301 0.00000 -0.00001 -0.00006 -0.00007 2.11293 A5 2.25551 0.00000 0.00001 0.00004 0.00005 2.25556 A6 1.78839 0.00000 -0.00001 -0.00001 -0.00002 1.78837 A7 1.78573 0.00000 -0.00001 -0.00003 -0.00004 1.78569 A8 1.95768 0.00000 -0.00002 -0.00002 -0.00004 1.95764 A9 2.00891 0.00001 0.00002 0.00002 0.00004 2.00895 A10 2.12278 0.00000 -0.00001 -0.00004 -0.00005 2.12273 A11 2.15147 0.00000 -0.00001 0.00002 0.00001 2.15148 A12 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92893 A13 2.14436 0.00000 0.00001 -0.00005 -0.00004 2.14432 A14 2.20986 0.00000 -0.00001 0.00006 0.00005 2.20991 A15 1.95455 -0.00002 -0.00006 -0.00006 -0.00013 1.95443 A16 1.90061 0.00001 0.00002 0.00005 0.00008 1.90068 A17 1.86031 0.00000 -0.00002 -0.00004 -0.00005 1.86026 A18 1.93128 0.00001 0.00006 0.00003 0.00009 1.93137 A19 1.91787 0.00000 0.00000 0.00006 0.00006 1.91793 A20 1.89709 0.00000 -0.00001 -0.00005 -0.00005 1.89704 A21 1.91357 0.00000 -0.00003 -0.00002 -0.00005 1.91352 A22 1.92943 0.00000 0.00002 -0.00004 -0.00002 1.92941 A23 1.86964 0.00000 0.00000 0.00003 0.00003 1.86967 A24 1.91500 0.00000 0.00001 0.00011 0.00011 1.91511 A25 1.90809 0.00000 0.00001 -0.00006 -0.00005 1.90804 A26 1.92754 0.00000 0.00000 -0.00003 -0.00002 1.92752 A27 1.94411 0.00000 0.00001 -0.00002 -0.00001 1.94411 A28 1.92662 0.00000 0.00000 -0.00001 -0.00001 1.92661 A29 1.88489 0.00000 0.00000 -0.00007 -0.00007 1.88482 A30 1.91485 0.00000 -0.00001 0.00007 0.00006 1.91491 A31 1.90222 0.00000 0.00000 -0.00001 0.00000 1.90222 A32 1.88996 0.00000 -0.00001 0.00004 0.00003 1.88999 A33 1.92286 0.00000 0.00000 0.00006 0.00006 1.92292 A34 1.92530 0.00000 0.00000 -0.00004 -0.00003 1.92527 A35 1.92878 0.00000 0.00000 -0.00017 -0.00018 1.92860 A36 1.89866 0.00000 0.00000 0.00005 0.00006 1.89872 A37 1.89668 0.00000 0.00000 0.00005 0.00005 1.89673 A38 1.89082 0.00000 0.00000 0.00004 0.00004 1.89087 A39 1.98477 0.00000 0.00000 -0.00001 -0.00001 1.98477 A40 2.14640 0.00000 0.00000 -0.00005 -0.00005 2.14635 A41 2.15192 0.00000 0.00000 0.00006 0.00006 2.15198 A42 1.92596 0.00000 -0.00001 0.00001 0.00001 1.92596 A43 2.10970 0.00000 0.00003 -0.00003 0.00000 2.10970 A44 2.24731 0.00000 -0.00002 0.00002 0.00000 2.24731 A45 1.99293 0.00000 0.00001 0.00001 0.00002 1.99295 A46 2.08177 -0.00001 -0.00002 0.00001 -0.00001 2.08176 A47 2.20843 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11337 0.00000 -0.00001 0.00000 0.00000 2.11337 A49 2.09043 0.00000 -0.00001 0.00001 0.00001 2.09044 A50 2.07938 0.00000 0.00002 -0.00002 0.00000 2.07937 A51 2.10631 0.00000 -0.00001 0.00002 0.00001 2.10632 A52 2.10028 0.00000 0.00000 -0.00002 -0.00002 2.10027 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07645 A54 2.08794 0.00000 -0.00001 0.00001 0.00000 2.08795 A55 2.09921 0.00000 0.00000 -0.00001 -0.00001 2.09920 A56 2.09599 0.00000 0.00001 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 0.00002 0.00002 2.09186 A58 2.09286 0.00000 -0.00001 0.00001 0.00000 2.09286 A59 2.09847 0.00000 0.00001 -0.00003 -0.00002 2.09845 A60 2.08789 0.00000 -0.00001 0.00001 0.00000 2.08789 A61 2.09572 0.00000 0.00000 -0.00001 -0.00001 2.09571 A62 2.09957 0.00000 0.00001 0.00001 0.00001 2.09959 A63 2.10634 0.00000 0.00000 0.00001 0.00000 2.10634 A64 2.08526 0.00000 0.00000 -0.00004 -0.00004 2.08523 A65 2.09157 0.00000 0.00000 0.00003 0.00003 2.09160 A66 2.09925 0.00000 -0.00001 0.00002 0.00001 2.09926 A67 2.13974 0.00001 0.00001 -0.00002 -0.00001 2.13973 A68 2.04377 0.00000 0.00000 0.00001 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00001 0.00001 2.09305 A70 2.08885 0.00000 0.00000 0.00001 0.00000 2.08885 A71 2.10129 0.00000 0.00000 -0.00002 -0.00002 2.10128 A72 2.06891 0.00000 -0.00001 0.00002 0.00002 2.06892 A73 2.07604 0.00000 0.00000 0.00001 0.00001 2.07605 A74 2.13824 0.00000 0.00001 -0.00003 -0.00003 2.13821 A75 2.06201 0.00000 -0.00001 0.00003 0.00003 2.06204 A76 2.10255 0.00000 0.00000 -0.00005 -0.00005 2.10250 A77 2.11862 0.00000 0.00000 0.00002 0.00002 2.11864 A78 2.08163 0.00000 0.00000 -0.00003 -0.00002 2.08161 A79 2.11827 0.00000 0.00001 0.00002 0.00002 2.11829 A80 2.08328 0.00000 -0.00001 0.00001 0.00000 2.08328 A81 2.08376 0.00000 0.00001 0.00000 0.00001 2.08377 A82 2.05170 0.00000 -0.00001 -0.00001 -0.00002 2.05169 A83 2.14767 0.00000 0.00000 0.00001 0.00001 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14179 0.00001 0.00011 -0.00002 0.00008 3.14187 D1 0.00024 0.00000 0.00001 -0.00011 -0.00009 0.00015 D2 3.12765 0.00000 -0.00003 0.00019 0.00015 3.12780 D3 0.00807 0.00000 0.00000 0.00007 0.00007 0.00814 D4 -3.11310 0.00000 0.00001 0.00011 0.00012 -3.11298 D5 1.26453 0.00000 -0.00005 0.00001 -0.00004 1.26448 D6 -0.84891 0.00000 -0.00005 -0.00009 -0.00013 -0.84904 D7 -2.94993 0.00000 -0.00006 -0.00005 -0.00011 -2.95004 D8 0.00513 0.00000 -0.00006 0.00007 0.00001 0.00515 D9 3.08669 0.00000 -0.00001 0.00001 -0.00001 3.08669 D10 -0.00615 0.00000 0.00006 -0.00014 -0.00008 -0.00623 D11 -3.14014 0.00000 0.00000 -0.00007 -0.00007 -3.14021 D12 -3.08134 0.00000 0.00002 -0.00007 -0.00006 -3.08140 D13 0.06785 0.00000 -0.00005 0.00001 -0.00004 0.06780 D14 -1.58255 0.00000 -0.00004 -0.00014 -0.00018 -1.58273 D15 2.55906 0.00000 -0.00009 -0.00018 -0.00027 2.55879 D16 0.51535 0.00000 -0.00008 -0.00014 -0.00022 0.51514 D17 1.48600 0.00000 0.00002 -0.00022 -0.00020 1.48580 D18 -0.65557 0.00000 -0.00003 -0.00026 -0.00029 -0.65586 D19 -2.69928 0.00000 -0.00003 -0.00021 -0.00024 -2.69951 D20 -0.00265 0.00000 0.00004 0.00002 0.00006 -0.00259 D21 3.13196 0.00000 0.00004 -0.00009 -0.00005 3.13190 D22 -0.00085 0.00000 0.00000 -0.00011 -0.00011 -0.00096 D23 -3.13534 0.00000 0.00000 0.00001 0.00001 -3.13533 D24 0.00415 0.00000 -0.00004 0.00015 0.00011 0.00426 D25 3.13780 0.00000 0.00003 0.00007 0.00009 3.13789 D26 -0.00851 0.00000 -0.00002 0.00012 0.00010 -0.00841 D27 -3.13586 0.00000 0.00003 -0.00018 -0.00015 -3.13601 D28 0.01513 0.00000 0.00002 -0.00007 -0.00005 0.01509 D29 -3.13628 0.00000 -0.00002 -0.00012 -0.00014 -3.13642 D30 0.95260 0.00000 0.00013 -0.00001 0.00011 0.95272 D31 3.07473 0.00000 0.00013 -0.00001 0.00012 3.07485 D32 -1.09216 0.00000 0.00014 -0.00001 0.00014 -1.09202 D33 3.07666 0.00000 0.00015 0.00004 0.00019 3.07685 D34 -1.08440 0.00000 0.00016 0.00004 0.00020 -1.08420 D35 1.03190 0.00000 0.00017 0.00004 0.00021 1.03211 D36 -1.11140 0.00000 0.00018 0.00004 0.00022 -1.11118 D37 1.01072 0.00000 0.00019 0.00004 0.00023 1.01095 D38 3.12702 0.00000 0.00020 0.00004 0.00024 3.12727 D39 -1.04235 0.00000 0.00002 0.00004 0.00006 -1.04229 D40 1.08944 0.00000 0.00002 0.00011 0.00013 1.08957 D41 -3.13060 0.00000 0.00001 0.00010 0.00011 -3.13049 D42 3.12825 0.00000 0.00005 0.00002 0.00006 3.12831 D43 -1.02314 0.00000 0.00004 0.00009 0.00013 -1.02301 D44 1.04000 0.00000 0.00003 0.00008 0.00012 1.04011 D45 1.02370 0.00000 0.00003 0.00003 0.00006 1.02376 D46 -3.12769 0.00000 0.00003 0.00010 0.00013 -3.12757 D47 -1.06456 0.00000 0.00002 0.00010 0.00011 -1.06444 D48 -0.02882 0.00000 0.00002 -0.00001 0.00001 -0.02881 D49 -3.13844 0.00000 -0.00006 0.00003 -0.00003 -3.13847 D50 2.04346 0.00000 -0.00001 -0.00005 -0.00006 2.04340 D51 -1.06617 0.00000 -0.00009 0.00000 -0.00010 -1.06626 D52 -2.13105 0.00000 0.00000 0.00004 0.00004 -2.13101 D53 1.04251 0.00000 -0.00008 0.00008 0.00000 1.04251 D54 1.00706 0.00000 -0.00001 0.00023 0.00022 1.00728 D55 3.10352 0.00000 0.00000 0.00031 0.00031 3.10383 D56 -1.08916 0.00000 0.00000 0.00023 0.00023 -1.08893 D57 -1.13152 0.00000 -0.00002 0.00021 0.00019 -1.13133 D58 0.96494 0.00000 -0.00001 0.00029 0.00028 0.96522 D59 3.05545 0.00000 -0.00001 0.00021 0.00020 3.05565 D60 3.08502 0.00000 0.00000 0.00012 0.00012 3.08514 D61 -1.10171 0.00000 0.00001 0.00020 0.00021 -1.10150 D62 0.98879 0.00000 0.00001 0.00012 0.00013 0.98893 D63 2.36958 0.00000 0.00010 -0.00046 -0.00036 2.36922 D64 -0.78755 0.00000 0.00005 -0.00014 -0.00009 -0.78764 D65 -1.76468 0.00000 0.00011 -0.00044 -0.00033 -1.76501 D66 1.36137 0.00000 0.00006 -0.00012 -0.00006 1.36131 D67 0.30955 0.00000 0.00010 -0.00038 -0.00028 0.30927 D68 -2.84759 0.00000 0.00005 -0.00006 -0.00001 -2.84760 D69 -0.01465 0.00000 -0.00001 -0.00002 -0.00003 -0.01468 D70 3.13761 0.00000 0.00003 0.00005 0.00008 3.13768 D71 3.10447 0.00000 -0.00002 -0.00007 -0.00009 3.10438 D72 -0.02646 0.00000 0.00002 0.00000 0.00002 -0.02644 D73 2.83196 0.00000 -0.00002 0.00041 0.00039 2.83235 D74 -0.30742 0.00000 -0.00001 0.00026 0.00025 -0.30717 D75 -0.32078 0.00000 -0.00006 0.00034 0.00028 -0.32050 D76 2.82302 0.00000 -0.00005 0.00019 0.00014 2.82316 D77 3.13262 0.00000 -0.00003 -0.00016 -0.00019 3.13243 D78 -0.02753 0.00000 -0.00001 -0.00001 -0.00001 -0.02754 D79 -0.01117 0.00000 -0.00004 -0.00001 -0.00005 -0.01121 D80 3.11187 0.00000 -0.00002 0.00015 0.00013 3.11200 D81 -3.13627 0.00000 0.00004 0.00016 0.00020 -3.13607 D82 -0.00117 0.00000 0.00002 0.00005 0.00006 -0.00111 D83 0.00748 0.00000 0.00005 0.00001 0.00006 0.00755 D84 -3.14060 0.00000 0.00003 -0.00010 -0.00008 -3.14068 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13919 0.00000 0.00001 0.00009 0.00010 3.13930 D87 -3.11601 0.00000 -0.00002 -0.00017 -0.00018 -3.11620 D88 0.01591 0.00000 -0.00001 -0.00006 -0.00007 0.01584 D89 3.13796 0.00000 0.00001 0.00011 0.00012 3.13808 D90 0.00037 0.00000 0.00002 0.00003 0.00005 0.00043 D91 0.00603 0.00000 0.00000 0.00001 0.00000 0.00603 D92 -3.13156 0.00000 0.00001 -0.00007 -0.00006 -3.13162 D93 -3.14158 0.00000 0.00000 -0.00011 -0.00010 3.14150 D94 0.00318 0.00000 0.00000 -0.00002 -0.00002 0.00316 D95 -0.00400 0.00000 -0.00001 -0.00003 -0.00004 -0.00404 D96 3.14077 0.00000 -0.00002 0.00006 0.00005 3.14081 D97 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D98 -3.13507 0.00000 0.00000 0.00012 0.00012 -3.13495 D99 3.13842 0.00000 -0.00002 -0.00008 -0.00010 3.13832 D100 0.00334 0.00000 0.00000 0.00003 0.00004 0.00338 D101 -3.10958 0.00000 -0.00007 0.00005 -0.00002 -3.10960 D102 0.02726 0.00000 -0.00005 0.00009 0.00004 0.02730 D103 0.00175 0.00000 0.00001 0.00001 0.00002 0.00177 D104 3.13860 0.00000 0.00003 0.00005 0.00008 3.13868 D105 -0.02220 0.00000 0.00006 0.00002 0.00008 -0.02212 D106 3.10865 0.00000 0.00008 -0.00003 0.00005 3.10869 D107 -3.13278 0.00000 -0.00002 0.00006 0.00004 -3.13274 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13916 0.00000 0.00001 -0.00006 -0.00005 3.13911 D110 -0.00044 0.00000 0.00000 -0.00002 -0.00002 -0.00045 D111 0.00235 0.00000 -0.00001 -0.00009 -0.00011 0.00224 D112 -3.13725 0.00000 -0.00002 -0.00006 -0.00007 -3.13732 D113 -3.14040 0.00000 -0.00002 0.00004 0.00001 -3.14039 D114 0.00063 0.00000 0.00000 -0.00001 -0.00001 0.00062 D115 -0.00081 0.00000 -0.00002 0.00000 -0.00002 -0.00083 D116 3.14022 0.00000 0.00000 -0.00004 -0.00004 3.14018 D117 0.00067 0.00000 0.00002 0.00003 0.00005 0.00072 D118 3.14114 0.00000 0.00002 -0.00008 -0.00006 3.14108 D119 -3.14035 0.00000 0.00000 0.00007 0.00007 -3.14029 D120 0.00012 0.00000 0.00000 -0.00004 -0.00004 0.00008 D121 3.13176 0.00000 0.00000 -0.00008 -0.00007 3.13168 D122 0.00072 0.00000 -0.00001 -0.00003 -0.00004 0.00068 D123 -0.00874 0.00000 0.00001 0.00002 0.00003 -0.00871 D124 -3.13977 0.00000 -0.00001 0.00007 0.00006 -3.13971 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001899 0.000006 NO RMS Displacement 0.000397 0.000004 NO Predicted change in Energy=-5.511210D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992602 7.928008 6.677364 2 9 0 -2.007122 10.812194 2.835825 3 9 0 2.411957 9.469889 -0.000201 4 8 0 1.073110 8.393556 4.471185 5 7 0 1.117205 11.169788 5.084147 6 7 0 2.151772 10.906771 5.914389 7 7 0 2.699473 12.550995 4.461834 8 7 0 -0.511169 7.358099 6.486266 9 7 0 3.789211 4.280971 11.978874 10 6 0 3.071441 11.759550 5.502677 11 6 0 1.463918 12.145284 4.226813 12 6 0 -0.104848 10.396178 5.145247 13 6 0 -0.064411 9.169020 4.193412 14 6 0 -1.365010 8.319255 4.372135 15 6 0 -1.373383 7.104097 3.433509 16 6 0 -1.499159 7.859179 5.800346 17 6 0 -2.209008 7.236083 8.040697 18 6 0 -0.890744 7.007285 7.765472 19 6 0 2.997423 4.743589 11.268691 20 6 0 0.109802 6.429104 8.681574 21 6 0 -0.108408 6.398436 10.064348 22 6 0 0.832658 5.843373 10.916532 23 6 0 2.017318 5.315847 10.389877 24 6 0 2.251234 5.348754 9.010825 25 6 0 1.300699 5.902652 8.167593 26 6 0 0.062426 9.652404 2.751345 27 6 0 1.187949 9.325623 1.997062 28 6 0 1.313149 9.799923 0.701517 29 6 0 0.352709 10.600441 0.105847 30 6 0 -0.775849 10.932594 0.846940 31 6 0 -0.899396 10.457689 2.141371 32 1 0 4.042507 11.816999 5.973772 33 1 0 0.794342 12.524487 3.468322 34 1 0 0.904787 7.946588 5.320380 35 1 0 -2.219631 8.956760 4.135747 36 1 0 -2.757552 7.022660 8.945950 37 1 0 -1.011649 6.825489 10.485897 38 1 0 0.657906 5.825041 11.986043 39 1 0 3.169900 4.940133 8.605771 40 1 0 1.475563 5.924349 7.098440 41 1 0 1.961321 8.705605 2.429981 42 1 0 0.485188 10.954068 -0.909366 43 1 0 -1.559221 11.555861 0.432714 44 1 0 -0.946287 11.045118 4.900750 45 1 0 -0.210068 10.061566 6.177598 46 1 0 -0.494275 6.482145 3.614739 47 1 0 -2.270071 6.502805 3.599706 48 1 0 -1.364466 7.426701 2.390004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903786 0.000000 3 F 8.727916 5.419694 0.000000 4 O 4.649083 4.244059 4.790021 0.000000 5 N 5.471562 3.865779 5.515128 2.843436 0.000000 6 N 5.993308 5.175220 6.092183 3.092345 1.352334 7 N 7.660307 5.274407 5.430067 4.464241 2.190566 8 N 2.553198 5.243507 7.421494 2.764536 4.375672 9 N 9.348790 12.643168 13.127068 8.980866 10.106071 10 C 7.268646 5.813896 5.996593 4.048113 2.083752 11 C 6.606904 3.969899 5.091578 3.779935 1.344182 12 C 4.096141 3.020786 5.802409 2.419181 1.447625 13 C 4.035397 2.883954 4.879479 1.404442 2.488513 14 C 2.848897 2.997883 5.891244 2.441261 3.846282 15 C 3.717969 3.809046 5.631708 2.953777 5.045540 16 C 1.733283 4.215057 7.178966 2.944281 4.280004 17 C 1.717981 6.318230 9.539353 4.985324 5.939606 18 C 2.539590 6.326536 8.790787 4.078088 5.343014 19 C 8.191533 11.531985 12.233912 7.951813 9.114814 20 C 3.986036 7.606946 9.482589 4.744935 6.035761 21 C 4.704235 8.679742 10.820407 6.054747 7.005021 22 C 6.078558 9.902089 11.611238 6.935686 7.903693 23 C 6.760580 10.172004 11.196675 6.737562 7.951704 24 C 6.292489 9.279731 9.910003 5.591702 7.112612 25 C 4.975469 7.966997 8.981812 4.463164 6.106065 26 C 5.265013 2.373875 3.622791 2.358819 2.976067 27 C 6.429273 3.622416 2.346928 2.646359 3.596671 28 C 7.599625 4.074821 1.344883 4.030619 4.595909 29 C 7.843330 3.614750 2.351573 4.944238 5.068736 30 C 6.923537 2.342262 3.608221 4.795885 4.646917 31 C 5.599645 1.354621 4.065359 3.685032 3.637815 32 H 8.069203 6.888712 6.622384 4.774416 3.125333 33 H 6.765096 3.343681 4.896723 4.260052 2.133154 34 H 4.126910 4.781625 5.735904 0.974293 3.238819 35 H 2.848794 2.275433 6.230649 3.357359 4.114782 36 H 2.453852 7.228924 10.618210 6.047880 6.864833 37 H 4.432228 8.683800 11.343376 6.556051 7.251472 38 H 6.777223 10.756420 12.650362 7.952531 8.741478 39 H 7.114955 9.724965 9.754790 5.780784 7.444729 40 H 4.914921 7.361386 7.989893 3.627867 5.630312 41 H 6.571626 4.511205 2.587081 2.247845 3.718780 42 H 8.877529 4.500910 2.596499 5.987671 6.030604 43 H 7.362849 2.555112 4.506545 5.765291 5.380348 44 H 4.130391 2.333140 6.146419 3.360546 2.075374 45 H 3.541798 3.867854 6.737232 2.709363 2.045836 46 H 4.208542 4.652391 5.517300 2.616044 5.170109 47 H 3.467742 4.384460 6.609410 3.938435 5.954657 48 H 4.613414 3.474670 4.914171 3.347820 5.237156 6 7 8 9 10 6 N 0.000000 7 N 2.261276 0.000000 8 N 4.473407 6.432163 0.000000 9 N 9.130192 11.228835 7.624351 0.000000 10 C 1.320049 1.359449 5.759801 9.918944 0.000000 11 C 2.203399 1.321526 5.650065 11.284895 2.088240 12 C 2.438158 3.602014 3.345647 9.962826 3.474960 13 C 3.300455 4.375941 2.955707 9.967790 4.273006 14 C 4.630501 5.868193 2.474351 10.036743 5.726765 15 C 5.748200 6.878539 3.182334 10.375243 6.761002 16 C 4.757112 6.436867 1.302955 8.885080 6.015968 17 C 6.083711 8.071539 2.305169 7.760190 7.401786 18 C 5.281042 7.384877 1.379680 6.862034 6.588108 19 C 8.207831 10.362320 6.482089 1.159872 9.081635 20 C 5.645923 7.873383 2.463334 5.387459 6.876797 21 C 6.531130 8.782161 3.726371 4.831201 7.724106 22 C 7.238749 9.494226 4.871091 3.508686 8.326050 23 C 7.162856 9.378401 5.079589 2.595281 8.155808 24 C 6.363125 8.530329 4.247557 3.509252 7.353784 25 C 5.553599 7.738843 2.868459 4.832018 6.673871 26 C 3.992949 4.275701 4.420687 11.308780 4.589560 27 C 4.332947 4.331608 5.187590 11.482666 4.664856 28 C 5.394667 4.861098 6.538651 12.797207 5.475662 29 C 6.088483 5.318513 7.208939 13.882147 6.153114 30 C 5.852407 5.269207 6.681995 13.747865 6.096014 31 C 4.873086 4.766376 5.351289 12.526426 5.362907 32 H 2.099266 2.151383 6.393778 9.639353 1.080833 33 H 3.231543 2.148788 6.124044 12.221060 3.147842 34 H 3.266573 5.015832 1.926276 8.129710 4.389339 35 H 5.106395 6.101020 3.316549 10.930865 6.141626 36 H 6.955440 8.969332 3.347955 7.718522 8.262651 37 H 6.896578 9.101823 4.065858 5.634874 8.114743 38 H 8.057332 10.296610 5.827912 3.491315 9.114690 39 H 6.624265 8.678637 4.887651 3.492257 7.492885 40 H 5.165632 7.236165 2.525371 5.645555 6.256424 41 H 4.125833 4.411385 4.937856 10.681756 4.472181 42 H 7.024483 6.025199 8.283663 14.884674 6.960733 43 H 6.651432 5.946475 7.440773 14.657542 6.869428 44 H 3.262602 3.968864 4.036990 10.875590 4.124908 45 H 2.522288 4.196014 2.737640 9.113962 3.755924 46 H 5.645110 6.910032 3.002207 9.651537 6.643014 47 H 6.656228 7.875293 3.486759 10.576479 7.732167 48 H 6.074216 6.860501 4.184756 11.331479 6.938269 11 12 13 14 15 11 C 0.000000 12 C 2.522681 0.000000 13 C 3.345901 1.553558 0.000000 14 C 4.760509 2.549376 1.563841 0.000000 15 C 5.838936 3.921355 2.560228 1.535479 0.000000 16 C 5.443025 2.968101 2.521194 1.506470 2.487546 17 C 7.220551 4.774655 4.810109 3.917135 4.684215 18 C 6.668252 4.355205 4.256235 3.668915 4.359842 19 C 10.330768 8.892267 8.889254 8.909473 9.277178 20 C 7.372464 5.318774 5.261281 4.931430 5.495238 21 C 8.341180 6.338731 6.491992 6.137580 6.787204 22 C 9.212215 7.410444 7.554138 7.334090 7.902637 23 C 9.215792 7.603913 7.587932 7.528202 7.942654 24 C 8.348620 6.780140 6.569940 6.589275 6.879355 25 C 7.384229 5.594812 5.322293 5.229865 5.568280 26 C 3.218017 2.512359 1.526206 2.538073 3.003458 27 C 3.605335 3.567699 2.533156 3.629234 3.682251 28 C 4.236882 4.702444 3.806448 4.778948 4.684945 29 C 4.539129 5.064251 4.350993 5.133768 5.126123 30 C 4.232106 4.383312 3.849053 4.427600 4.658838 31 C 3.575235 3.107791 2.562956 3.125060 3.625032 32 H 3.131893 4.461584 5.200793 6.636316 7.615526 33 H 1.080480 2.854877 3.538697 4.812863 5.837882 34 H 4.374651 2.655283 1.924511 2.487977 3.075733 35 H 4.872732 2.750150 2.166415 1.092094 2.154445 36 H 8.144467 5.732609 5.869113 4.953799 5.684151 37 H 8.579323 6.488039 6.781206 6.303514 7.067153 38 H 10.039959 8.262783 8.510525 8.263467 8.883015 39 H 8.602316 7.243454 6.914707 7.064527 7.216402 40 H 6.851744 5.129319 4.619372 4.608380 4.789574 41 H 3.912468 3.807855 2.725442 3.871137 3.833033 42 H 5.362579 6.108823 5.433857 6.185444 6.094023 43 H 4.886919 5.066363 4.698331 5.102193 5.371918 44 H 2.733797 1.090377 2.190382 2.808040 4.226919 45 H 3.309029 1.090314 2.180561 2.762107 4.198803 46 H 6.023313 4.220636 2.781896 2.169517 1.092017 47 H 6.795109 4.715426 3.510858 2.171468 1.092348 48 H 5.799884 4.242146 2.824553 2.173820 1.092270 16 17 18 19 20 16 C 0.000000 17 C 2.431318 0.000000 18 C 2.226570 1.365986 0.000000 19 C 7.734918 6.613577 5.702167 0.000000 20 C 3.596574 2.537483 1.474661 4.227588 0.000000 21 C 4.716956 3.034689 2.503512 3.719563 1.400222 22 C 5.972956 4.411553 3.775444 2.453518 2.420876 23 C 6.316482 5.202671 4.266765 1.435409 2.792178 24 C 5.538489 4.939324 3.764791 2.453769 2.421011 25 C 4.155847 3.756619 2.486833 3.720095 1.399845 26 C 3.866601 6.243017 5.748622 10.259427 6.749779 27 C 4.882209 7.240926 6.555166 10.499158 7.364435 28 C 6.137884 8.534778 7.909200 11.835053 8.745957 29 C 6.585685 8.991282 8.551421 12.880462 9.539504 30 C 5.874120 8.213908 7.955334 12.694655 9.080048 31 C 4.527700 6.848057 6.598173 11.451817 7.747401 32 H 6.812083 8.021123 7.119024 8.897275 7.199150 33 H 5.697682 7.608808 7.193368 11.235734 8.049863 34 H 2.452950 4.195314 3.175641 7.072533 3.772582 35 H 2.120059 4.267256 4.329122 9.790166 5.699109 36 H 3.489720 1.079784 2.208786 6.611281 2.940055 37 H 4.822921 2.753408 2.729171 4.584729 2.161100 38 H 6.859555 5.077006 4.648573 2.675346 3.403649 39 H 6.179915 5.875657 4.633362 2.675728 3.403965 40 H 3.778569 4.023004 2.686464 4.593609 2.150905 41 H 4.904153 7.143618 6.283791 9.741349 6.906011 42 H 7.650895 10.059112 9.629283 13.899153 10.611424 43 H 6.517709 8.772919 8.654811 13.586333 9.854591 44 H 3.356359 5.095339 4.951143 9.788401 6.059499 45 H 2.579648 3.930682 3.509031 8.030449 4.423459 46 H 2.771803 4.806021 4.202564 8.590547 5.102992 47 H 2.697568 4.501536 4.417087 9.468615 5.612006 48 H 3.440292 5.716635 5.412576 10.249695 6.538541 21 22 23 24 25 21 C 0.000000 22 C 1.385611 0.000000 23 C 2.407629 1.399667 0.000000 24 C 2.789204 2.426670 1.399138 0.000000 25 C 2.414345 2.789129 2.407577 1.386131 0.000000 26 C 8.006091 9.042801 8.998583 7.905275 6.702962 27 C 8.679289 9.581713 9.338388 8.132584 7.057258 28 C 10.062482 10.965021 10.698931 9.472988 8.422065 29 C 10.818559 11.820785 11.681572 10.511101 9.378681 30 C 10.293914 11.396672 11.420038 10.343670 9.121641 31 C 8.937380 10.064560 10.148085 9.122340 7.867919 32 H 7.957621 8.391556 8.115932 7.366854 6.878216 33 H 9.047156 10.005728 10.068173 9.183302 8.135617 34 H 5.092010 5.978765 5.818790 4.709675 3.527186 35 H 6.793422 8.061556 8.385829 7.534768 6.162474 36 H 2.942521 4.261868 5.272335 5.281488 4.281316 37 H 1.084399 2.133417 3.385687 3.873370 3.401928 38 H 2.146842 1.083849 2.157551 3.408441 3.872953 39 H 3.873163 3.408541 2.156998 1.083967 2.147639 40 H 3.395634 3.872688 3.390772 2.142473 1.083576 41 H 8.239561 9.027059 8.651794 7.393240 6.419748 42 H 11.896576 12.887660 12.720450 11.530336 10.419839 43 H 11.021445 12.176372 12.283098 11.253076 9.998314 44 H 6.996887 8.149381 8.469829 7.717863 6.493548 45 H 5.341880 6.429457 6.725057 6.024598 4.851708 46 H 6.461683 7.448822 7.319210 6.159556 4.928106 47 H 6.817278 7.974818 8.117697 7.145225 5.828909 48 H 7.844142 8.946282 8.938128 7.824731 6.542658 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405799 1.385307 0.000000 29 C 2.825190 2.428885 1.384953 0.000000 30 C 2.443021 2.785972 2.380757 1.390391 0.000000 31 C 1.394868 2.378951 2.720513 2.394055 1.384323 32 H 5.559725 5.492693 6.270141 7.037554 7.091060 33 H 3.049364 3.542918 3.917604 3.899132 3.445470 34 H 3.196767 3.609205 4.993547 5.876996 5.634930 35 H 2.758310 4.040004 4.998540 5.055563 4.099351 36 H 7.296640 8.316108 9.604920 10.031035 9.209164 37 H 8.304720 9.118619 10.487423 11.129113 10.480143 38 H 10.014137 10.597865 11.982052 12.807679 12.337843 39 H 8.132416 8.175309 9.462681 10.593600 10.567780 40 H 5.898523 6.138032 7.481115 8.486636 8.320614 41 H 2.146044 1.081640 2.145984 3.402886 3.867505 42 H 3.908179 3.404854 2.147676 1.083171 2.162241 43 H 3.410123 3.868861 3.377289 2.162208 1.083382 44 H 2.752652 3.992872 4.928400 4.987607 4.058952 45 H 3.461340 4.469110 5.690001 6.121541 5.430903 46 H 3.332553 3.678603 4.770881 5.476319 5.248476 47 H 4.010016 4.742854 5.666564 5.989711 5.425260 48 H 2.668397 3.205484 3.956361 4.270678 3.875410 31 32 33 34 35 31 C 0.000000 32 H 6.399799 0.000000 33 H 2.983489 4.162739 0.000000 34 H 4.434728 5.025166 4.939584 0.000000 35 H 2.823711 7.125565 4.717856 3.490815 0.000000 36 H 7.845666 8.835175 8.537592 5.235564 5.212308 37 H 9.101461 8.415399 9.218815 5.622468 6.806316 38 H 10.991096 9.138188 10.837563 6.999498 8.928327 39 H 9.422901 7.414860 9.463567 4.996328 8.072264 40 H 7.124895 6.525136 7.563309 2.752586 5.623835 41 H 3.367016 5.154664 4.125997 3.169665 4.522508 42 H 3.386806 7.795945 4.661109 6.930421 6.062875 43 H 2.135616 7.883582 3.961364 6.556483 4.572081 44 H 2.821604 5.160934 2.696327 3.633656 2.562786 45 H 4.113784 4.605158 3.796709 2.539854 3.070520 46 H 4.259095 7.389729 6.179958 2.647863 3.061376 47 H 4.432448 8.586355 6.757851 3.889081 2.512326 48 H 3.076524 7.832845 5.640093 3.742579 2.473865 36 37 38 39 40 36 H 0.000000 37 H 2.336341 0.000000 38 H 4.726712 2.457386 0.000000 39 H 6.291846 4.957296 4.303419 0.000000 40 H 4.747509 4.298039 4.956520 2.472146 0.000000 41 H 8.219362 8.790402 10.065529 7.333473 5.455809 42 H 11.094980 12.212194 13.879060 11.572075 9.508095 43 H 9.719110 11.123971 13.085769 11.529584 9.238817 44 H 5.985356 7.000243 8.945614 8.242634 6.075974 45 H 4.836155 5.447584 7.241516 6.599188 4.561345 46 H 5.816906 6.899157 8.475732 6.380782 4.040738 47 H 5.393535 7.007665 8.908595 7.556184 5.158054 48 H 6.714489 8.125848 9.936763 8.085744 5.700192 41 42 43 44 45 41 H 0.000000 42 H 4.287865 0.000000 43 H 4.950479 2.518519 0.000000 44 H 4.475735 5.984552 4.538711 0.000000 45 H 4.538523 7.176698 6.087432 1.771929 0.000000 46 H 3.518150 6.436223 6.082926 4.762233 4.411494 47 H 4.911747 6.909191 6.005707 4.906906 4.853238 48 H 3.563433 5.171980 4.573716 4.423987 4.756156 46 47 48 46 H 0.000000 47 H 1.775980 0.000000 48 H 1.774654 1.771181 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319424 0.0729673 0.0655441 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4885798572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4461224923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000464 0.000074 -0.000063 Rot= 1.000000 -0.000002 -0.000005 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3636. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3668 3569. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3636. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2803 2684. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738097 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001410 -0.000000775 -0.000017781 2 9 0.000002632 -0.000000992 -0.000002868 3 9 0.000000257 -0.000003358 -0.000002626 4 8 0.000017763 -0.000021618 0.000023295 5 7 0.000007667 0.000007295 -0.000016016 6 7 0.000012879 0.000006108 0.000004498 7 7 0.000000700 -0.000025630 -0.000006106 8 7 -0.000010616 -0.000007305 0.000010043 9 7 -0.000019140 0.000006877 -0.000019074 10 6 0.000010384 0.000014263 0.000008311 11 6 -0.000007353 0.000007287 0.000017994 12 6 -0.000029933 -0.000009241 0.000000002 13 6 -0.000015825 0.000002374 -0.000001422 14 6 0.000016381 0.000017619 0.000014537 15 6 -0.000016844 0.000009700 -0.000005009 16 6 -0.000012057 0.000020769 0.000020173 17 6 -0.000002511 -0.000000125 0.000009060 18 6 0.000008827 0.000005906 -0.000022924 19 6 0.000032526 -0.000016622 0.000027014 20 6 -0.000002361 -0.000005050 -0.000007805 21 6 -0.000005109 -0.000004447 0.000027331 22 6 -0.000022305 0.000006879 -0.000002182 23 6 -0.000001610 0.000000176 -0.000016013 24 6 -0.000011394 0.000002190 -0.000014053 25 6 0.000018601 -0.000012385 -0.000010625 26 6 0.000003117 -0.000002840 -0.000001029 27 6 0.000009072 -0.000009916 -0.000003327 28 6 -0.000014932 0.000006497 0.000008867 29 6 0.000007804 0.000003014 -0.000014392 30 6 0.000006655 -0.000001347 0.000013697 31 6 -0.000010863 0.000014196 -0.000010912 32 1 0.000007870 -0.000000913 -0.000003870 33 1 0.000007039 0.000004803 0.000001620 34 1 0.000006909 0.000005427 -0.000017595 35 1 -0.000014461 0.000002902 0.000004666 36 1 0.000004288 0.000003031 -0.000000094 37 1 0.000006098 0.000003168 0.000004356 38 1 -0.000000853 0.000000926 0.000008356 39 1 0.000007750 -0.000003857 -0.000007220 40 1 0.000004174 -0.000000081 0.000005391 41 1 -0.000002921 0.000003212 0.000001412 42 1 -0.000005831 -0.000000344 0.000005777 43 1 -0.000002421 0.000000928 -0.000000848 44 1 0.000007778 -0.000003056 -0.000001242 45 1 -0.000000050 -0.000006393 -0.000001010 46 1 0.000004967 -0.000003946 0.000000690 47 1 0.000000935 -0.000002076 -0.000002259 48 1 -0.000002274 -0.000013232 -0.000008787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032526 RMS 0.000010803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000032760 RMS 0.000007317 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 DE= 2.67D-08 DEPred=-5.51D-09 R=-4.85D+00 Trust test=-4.85D+00 RLast= 1.59D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 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 0.00002 0.00071 0.00189 0.00285 Eigenvalues --- 0.00367 0.00742 0.00939 0.01233 0.01284 Eigenvalues --- 0.01539 0.01623 0.01761 0.01855 0.01865 Eigenvalues --- 0.01998 0.02041 0.02103 0.02152 0.02159 Eigenvalues --- 0.02192 0.02220 0.02225 0.02238 0.02249 Eigenvalues --- 0.02260 0.02345 0.02360 0.02428 0.02485 Eigenvalues --- 0.02497 0.02614 0.03266 0.03449 0.04316 Eigenvalues --- 0.04521 0.04668 0.04870 0.05160 0.05474 Eigenvalues --- 0.05543 0.05635 0.05728 0.06487 0.06756 Eigenvalues --- 0.07764 0.08055 0.08609 0.08698 0.10821 Eigenvalues --- 0.10942 0.13081 0.14173 0.14780 0.15182 Eigenvalues --- 0.15461 0.15696 0.15777 0.15861 0.15919 Eigenvalues --- 0.15942 0.15999 0.16057 0.16199 0.16512 Eigenvalues --- 0.17907 0.17990 0.18264 0.19298 0.20564 Eigenvalues --- 0.21243 0.21563 0.22073 0.22538 0.22685 Eigenvalues --- 0.22924 0.23610 0.23858 0.24281 0.24479 Eigenvalues --- 0.24781 0.24984 0.25294 0.25721 0.26375 Eigenvalues --- 0.26568 0.27726 0.29073 0.29765 0.31022 Eigenvalues --- 0.31537 0.33438 0.34063 0.34428 0.34512 Eigenvalues --- 0.34595 0.34636 0.34923 0.35096 0.35425 Eigenvalues --- 0.35496 0.35508 0.35555 0.35576 0.35634 Eigenvalues --- 0.35677 0.35990 0.36230 0.36557 0.37072 Eigenvalues --- 0.38238 0.39250 0.40450 0.40878 0.41526 Eigenvalues --- 0.42675 0.42987 0.43992 0.44760 0.45317 Eigenvalues --- 0.46020 0.46432 0.46861 0.47066 0.47445 Eigenvalues --- 0.48053 0.48571 0.49057 0.49420 0.50698 Eigenvalues --- 0.51325 0.52845 0.53408 0.54793 0.59652 Eigenvalues --- 0.61632 0.66372 1.26953 Eigenvalue 1 is 2.81D-10 Eigenvector: D76 D75 D74 D73 D18 1 0.44181 0.42914 0.42259 0.40991 -0.16095 D12 D13 D17 D19 D9 1 0.14155 0.12162 -0.12061 -0.12025 -0.10961 Eigenvalue 2 is 2.23D-05 Eigenvector: D65 D63 D67 D66 D64 1 -0.38556 -0.36177 -0.35934 -0.31601 -0.29222 D68 D18 D19 D17 D15 1 -0.28979 0.17597 0.15581 0.14619 0.13921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 91 90 89 88 87 RFO step: Lambda=-2.54554811D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00387 0.00060 0.00384 0.32091 0.67079 Iteration 1 RMS(Cart)= 0.00036702 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27543 -0.00001 -0.00005 0.00000 -0.00005 3.27538 R2 3.24651 0.00001 0.00005 -0.00001 0.00005 3.24656 R3 2.55986 0.00000 -0.00001 0.00000 -0.00001 2.55985 R4 2.54146 0.00000 0.00002 0.00000 0.00002 2.54148 R5 2.65401 0.00003 0.00007 0.00000 0.00007 2.65408 R6 1.84115 -0.00002 -0.00004 0.00001 -0.00003 1.84112 R7 2.55554 0.00002 0.00005 0.00000 0.00005 2.55559 R8 2.54014 -0.00001 -0.00002 0.00000 -0.00002 2.54012 R9 2.73561 0.00003 0.00008 0.00000 0.00008 2.73569 R10 2.49453 0.00001 0.00001 0.00000 0.00001 2.49454 R11 2.56899 -0.00001 -0.00002 0.00000 -0.00002 2.56897 R12 2.49732 0.00000 -0.00001 0.00000 -0.00001 2.49731 R13 2.46223 -0.00001 0.00000 0.00000 0.00000 2.46223 R14 2.60722 -0.00002 -0.00006 0.00000 -0.00006 2.60716 R15 2.19184 -0.00003 -0.00002 0.00000 -0.00002 2.19182 R16 2.04248 0.00000 0.00001 0.00000 0.00001 2.04249 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04180 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06051 -0.00001 -0.00002 0.00000 -0.00002 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 -0.00001 0.00000 -0.00001 2.95522 R22 2.88411 0.00001 0.00002 0.00000 0.00003 2.88414 R23 2.90164 0.00002 0.00007 0.00000 0.00007 2.90171 R24 2.84682 0.00000 0.00002 0.00000 0.00002 2.84684 R25 2.06376 0.00001 0.00003 0.00000 0.00003 2.06379 R26 2.06361 0.00001 0.00003 0.00000 0.00003 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06409 0.00000 0.00001 0.00000 0.00001 2.06411 R29 2.58134 0.00001 0.00001 0.00000 0.00001 2.58135 R30 2.04050 0.00000 -0.00001 0.00000 -0.00001 2.04049 R31 2.78671 0.00001 0.00003 0.00001 0.00003 2.78674 R32 2.71253 0.00002 0.00005 0.00000 0.00005 2.71258 R33 2.64604 0.00003 0.00005 0.00000 0.00006 2.64609 R34 2.64532 0.00002 0.00003 0.00000 0.00004 2.64536 R35 2.61843 -0.00001 -0.00002 0.00000 -0.00002 2.61841 R36 2.04922 0.00000 0.00000 0.00000 -0.00001 2.04921 R37 2.64499 0.00002 0.00004 0.00000 0.00005 2.64503 R38 2.04818 0.00001 0.00002 0.00000 0.00002 2.04820 R39 2.64399 0.00001 0.00001 0.00000 0.00001 2.64400 R40 2.61941 -0.00001 -0.00002 0.00000 -0.00002 2.61939 R41 2.04840 0.00001 0.00003 0.00000 0.00003 2.04843 R42 2.04766 -0.00001 -0.00001 0.00000 -0.00002 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63592 0.00001 0.00003 0.00000 0.00003 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61718 0.00000 -0.00001 -0.00001 -0.00002 2.61717 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04690 -0.00001 -0.00002 0.00000 -0.00002 2.04688 R50 2.61599 -0.00001 -0.00002 0.00000 -0.00002 2.61597 R51 2.04730 0.00000 0.00001 0.00000 0.00001 2.04730 A1 1.56334 -0.00001 -0.00001 0.00000 -0.00001 1.56333 A2 1.86060 0.00001 0.00002 -0.00001 0.00000 1.86060 A3 1.91282 -0.00001 -0.00002 0.00000 -0.00002 1.91279 A4 2.11293 0.00001 0.00006 0.00000 0.00006 2.11299 A5 2.25556 0.00000 -0.00004 0.00001 -0.00003 2.25552 A6 1.78837 0.00001 0.00001 0.00000 0.00001 1.78838 A7 1.78569 0.00001 0.00003 0.00000 0.00002 1.78572 A8 1.95764 0.00001 0.00002 0.00000 0.00002 1.95766 A9 2.00895 -0.00001 -0.00002 0.00000 -0.00002 2.00893 A10 2.12273 0.00001 0.00004 0.00000 0.00004 2.12277 A11 2.15148 0.00000 -0.00002 0.00000 -0.00001 2.15147 A12 1.92893 0.00000 0.00001 0.00000 0.00001 1.92894 A13 2.14432 0.00000 0.00005 0.00000 0.00005 2.14437 A14 2.20991 -0.00001 -0.00006 0.00000 -0.00006 2.20985 A15 1.95443 0.00002 0.00006 0.00001 0.00007 1.95450 A16 1.90068 -0.00001 -0.00005 0.00001 -0.00005 1.90064 A17 1.86026 0.00000 0.00004 -0.00001 0.00002 1.86028 A18 1.93137 0.00000 -0.00003 0.00000 -0.00003 1.93134 A19 1.91793 -0.00001 -0.00006 0.00000 -0.00005 1.91788 A20 1.89704 0.00000 0.00005 -0.00001 0.00003 1.89708 A21 1.91352 0.00000 0.00002 0.00000 0.00002 1.91353 A22 1.92941 0.00001 0.00004 0.00000 0.00005 1.92945 A23 1.86967 -0.00001 -0.00003 0.00000 -0.00003 1.86964 A24 1.91511 -0.00002 -0.00011 -0.00001 -0.00011 1.91500 A25 1.90804 0.00001 0.00006 -0.00001 0.00005 1.90809 A26 1.92752 0.00000 0.00002 0.00001 0.00004 1.92755 A27 1.94411 0.00001 0.00002 0.00001 0.00003 1.94414 A28 1.92661 -0.00001 0.00001 0.00000 0.00002 1.92663 A29 1.88482 0.00001 0.00007 -0.00001 0.00007 1.88489 A30 1.91491 0.00000 -0.00007 0.00000 -0.00007 1.91484 A31 1.90222 0.00000 0.00001 0.00000 0.00000 1.90222 A32 1.88999 0.00000 -0.00004 0.00000 -0.00004 1.88995 A33 1.92292 -0.00001 -0.00006 0.00000 -0.00006 1.92286 A34 1.92527 0.00000 0.00004 0.00000 0.00004 1.92530 A35 1.92860 0.00002 0.00017 -0.00001 0.00017 1.92877 A36 1.89872 0.00000 -0.00005 0.00000 -0.00005 1.89867 A37 1.89673 -0.00001 -0.00005 0.00000 -0.00005 1.89668 A38 1.89087 -0.00001 -0.00004 0.00000 -0.00004 1.89083 A39 1.98477 0.00001 0.00001 0.00000 0.00001 1.98478 A40 2.14635 0.00001 0.00005 -0.00001 0.00004 2.14639 A41 2.15198 -0.00002 -0.00006 0.00000 -0.00006 2.15192 A42 1.92596 0.00000 -0.00001 0.00001 -0.00001 1.92596 A43 2.10970 0.00000 0.00003 0.00000 0.00003 2.10973 A44 2.24731 0.00000 -0.00002 -0.00001 -0.00002 2.24728 A45 1.99295 0.00000 -0.00001 -0.00001 -0.00001 1.99294 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20843 0.00001 0.00001 0.00001 0.00002 2.20844 A48 2.11337 0.00000 0.00000 0.00000 -0.00001 2.11336 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07937 0.00000 0.00002 0.00000 0.00002 2.07939 A51 2.10632 0.00000 -0.00002 0.00000 -0.00002 2.10630 A52 2.10027 0.00001 0.00002 0.00000 0.00003 2.10029 A53 2.07645 0.00000 -0.00001 0.00000 -0.00001 2.07644 A54 2.08795 0.00000 -0.00001 0.00000 -0.00001 2.08794 A55 2.09920 0.00000 0.00001 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09186 0.00000 -0.00002 -0.00001 -0.00002 2.09184 A58 2.09286 0.00000 -0.00001 0.00001 0.00000 2.09286 A59 2.09845 0.00001 0.00003 0.00000 0.00002 2.09848 A60 2.08789 0.00000 -0.00001 0.00000 -0.00001 2.08788 A61 2.09571 0.00000 0.00001 0.00000 0.00001 2.09572 A62 2.09959 0.00000 -0.00001 0.00000 0.00000 2.09958 A63 2.10634 0.00000 -0.00001 0.00000 -0.00001 2.10633 A64 2.08523 0.00001 0.00004 0.00000 0.00003 2.08526 A65 2.09160 0.00000 -0.00003 0.00000 -0.00003 2.09157 A66 2.09926 -0.00001 -0.00002 -0.00001 -0.00002 2.09924 A67 2.13973 0.00001 0.00002 0.00001 0.00003 2.13976 A68 2.04377 0.00000 -0.00001 0.00000 0.00000 2.04377 A69 2.09305 0.00000 -0.00001 0.00000 -0.00001 2.09304 A70 2.08885 0.00000 -0.00001 0.00000 -0.00001 2.08884 A71 2.10128 0.00000 0.00002 0.00000 0.00002 2.10130 A72 2.06892 0.00000 -0.00002 0.00000 -0.00002 2.06890 A73 2.07605 0.00000 -0.00001 0.00000 -0.00001 2.07604 A74 2.13821 0.00001 0.00003 0.00000 0.00003 2.13825 A75 2.06204 -0.00001 -0.00003 0.00000 -0.00003 2.06201 A76 2.10250 0.00001 0.00005 0.00000 0.00005 2.10255 A77 2.11864 0.00000 -0.00002 0.00000 -0.00002 2.11863 A78 2.08161 0.00000 0.00003 0.00000 0.00003 2.08164 A79 2.11829 0.00000 -0.00002 0.00000 -0.00001 2.11828 A80 2.08328 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00001 0.00000 0.00001 2.05170 A83 2.14768 0.00000 -0.00001 0.00000 -0.00001 2.14767 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14187 0.00000 0.00002 -0.00001 0.00001 3.14188 D1 0.00015 0.00000 0.00011 0.00000 0.00011 0.00026 D2 3.12780 0.00000 -0.00019 0.00002 -0.00017 3.12763 D3 0.00814 0.00000 -0.00006 -0.00001 -0.00007 0.00806 D4 -3.11298 0.00000 -0.00011 -0.00001 -0.00012 -3.11311 D5 1.26448 -0.00001 -0.00001 -0.00001 -0.00002 1.26447 D6 -0.84904 0.00001 0.00008 0.00000 0.00008 -0.84896 D7 -2.95004 0.00000 0.00005 -0.00002 0.00003 -2.95001 D8 0.00515 0.00000 -0.00007 -0.00001 -0.00008 0.00506 D9 3.08669 0.00000 -0.00001 -0.00001 -0.00002 3.08667 D10 -0.00623 0.00001 0.00014 0.00001 0.00016 -0.00607 D11 -3.14021 0.00000 0.00007 0.00000 0.00007 -3.14014 D12 -3.08140 0.00001 0.00007 0.00001 0.00008 -3.08131 D13 0.06780 0.00000 -0.00001 0.00000 0.00000 0.06780 D14 -1.58273 0.00000 0.00014 0.00000 0.00014 -1.58259 D15 2.55879 0.00000 0.00018 -0.00002 0.00016 2.55896 D16 0.51514 0.00000 0.00013 0.00000 0.00013 0.51527 D17 1.48580 0.00000 0.00022 0.00000 0.00022 1.48602 D18 -0.65586 0.00000 0.00026 -0.00002 0.00024 -0.65562 D19 -2.69951 0.00000 0.00021 0.00000 0.00021 -2.69930 D20 -0.00259 0.00000 -0.00002 0.00001 -0.00002 -0.00261 D21 3.13190 0.00000 0.00009 0.00000 0.00010 3.13200 D22 -0.00096 0.00001 0.00011 0.00000 0.00010 -0.00086 D23 -3.13533 0.00000 -0.00001 0.00000 -0.00001 -3.13534 D24 0.00426 -0.00001 -0.00015 -0.00001 -0.00015 0.00411 D25 3.13789 0.00000 -0.00006 0.00000 -0.00006 3.13783 D26 -0.00841 0.00000 -0.00012 0.00000 -0.00011 -0.00852 D27 -3.13601 0.00000 0.00018 -0.00001 0.00016 -3.13585 D28 0.01509 0.00000 0.00007 -0.00001 0.00006 0.01514 D29 -3.13642 0.00000 0.00012 0.00001 0.00013 -3.13629 D30 0.95272 0.00000 0.00001 -0.00002 -0.00001 0.95271 D31 3.07485 0.00000 0.00001 -0.00002 -0.00001 3.07484 D32 -1.09202 0.00000 0.00001 -0.00002 -0.00001 -1.09203 D33 3.07685 0.00000 -0.00003 -0.00001 -0.00004 3.07681 D34 -1.08420 0.00000 -0.00004 0.00000 -0.00004 -1.08424 D35 1.03211 0.00000 -0.00004 0.00000 -0.00004 1.03207 D36 -1.11118 0.00000 -0.00003 -0.00002 -0.00005 -1.11123 D37 1.01095 0.00000 -0.00004 -0.00002 -0.00005 1.01090 D38 3.12727 0.00000 -0.00004 -0.00001 -0.00005 3.12721 D39 -1.04229 0.00000 -0.00004 -0.00002 -0.00006 -1.04235 D40 1.08957 0.00000 -0.00011 -0.00001 -0.00012 1.08945 D41 -3.13049 0.00000 -0.00010 -0.00002 -0.00012 -3.13062 D42 3.12831 0.00001 -0.00002 -0.00002 -0.00004 3.12828 D43 -1.02301 0.00000 -0.00009 -0.00001 -0.00010 -1.02311 D44 1.04011 0.00000 -0.00008 -0.00002 -0.00010 1.04001 D45 1.02376 0.00000 -0.00003 -0.00001 -0.00004 1.02372 D46 -3.12757 0.00000 -0.00010 0.00000 -0.00010 -3.12767 D47 -1.06444 0.00000 -0.00010 -0.00001 -0.00011 -1.06455 D48 -0.02881 0.00000 0.00001 0.00000 0.00001 -0.02880 D49 -3.13847 0.00000 -0.00003 0.00000 -0.00003 -3.13850 D50 2.04340 0.00000 0.00005 -0.00001 0.00003 2.04343 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06627 D52 -2.13101 -0.00001 -0.00004 -0.00002 -0.00005 -2.13106 D53 1.04251 -0.00001 -0.00008 -0.00001 -0.00009 1.04242 D54 1.00728 0.00000 -0.00023 -0.00003 -0.00026 1.00702 D55 3.10383 -0.00001 -0.00031 -0.00003 -0.00034 3.10349 D56 -1.08893 0.00000 -0.00023 -0.00003 -0.00026 -1.08919 D57 -1.13133 0.00000 -0.00021 -0.00004 -0.00025 -1.13158 D58 0.96522 0.00000 -0.00029 -0.00004 -0.00033 0.96489 D59 3.05565 0.00000 -0.00021 -0.00004 -0.00025 3.05540 D60 3.08514 0.00001 -0.00012 -0.00004 -0.00016 3.08498 D61 -1.10150 0.00000 -0.00020 -0.00004 -0.00024 -1.10173 D62 0.98893 0.00000 -0.00012 -0.00004 -0.00016 0.98877 D63 2.36922 0.00000 0.00046 0.00002 0.00048 2.36970 D64 -0.78764 0.00000 0.00014 0.00004 0.00017 -0.78747 D65 -1.76501 0.00001 0.00044 0.00003 0.00048 -1.76453 D66 1.36131 0.00000 0.00012 0.00005 0.00017 1.36149 D67 0.30927 0.00000 0.00038 0.00003 0.00041 0.30968 D68 -2.84760 0.00000 0.00006 0.00005 0.00011 -2.84749 D69 -0.01468 0.00000 0.00001 0.00001 0.00003 -0.01465 D70 3.13768 0.00000 -0.00005 -0.00001 -0.00005 3.13763 D71 3.10438 0.00000 0.00007 0.00002 0.00008 3.10446 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83235 0.00000 -0.00041 0.00008 -0.00033 2.83202 D74 -0.30717 0.00000 -0.00025 0.00008 -0.00018 -0.30735 D75 -0.32050 0.00000 -0.00034 0.00010 -0.00025 -0.32075 D76 2.82316 0.00000 -0.00019 0.00010 -0.00009 2.82307 D77 3.13243 0.00000 0.00016 0.00000 0.00017 3.13260 D78 -0.02754 0.00000 0.00001 0.00000 0.00001 -0.02753 D79 -0.01121 0.00000 0.00001 0.00000 0.00001 -0.01120 D80 3.11200 0.00000 -0.00015 0.00000 -0.00014 3.11186 D81 -3.13607 0.00000 -0.00016 -0.00001 -0.00017 -3.13625 D82 -0.00111 0.00000 -0.00005 -0.00001 -0.00006 -0.00117 D83 0.00755 0.00000 -0.00001 -0.00001 -0.00002 0.00752 D84 -3.14068 0.00000 0.00010 -0.00001 0.00009 -3.14058 D85 0.00727 0.00000 0.00001 0.00001 0.00002 0.00728 D86 3.13930 0.00000 -0.00009 0.00000 -0.00009 3.13921 D87 -3.11620 0.00000 0.00017 0.00001 0.00017 -3.11602 D88 0.01584 0.00000 0.00006 0.00001 0.00007 0.01591 D89 3.13808 0.00000 -0.00011 -0.00001 -0.00012 3.13796 D90 0.00043 0.00000 -0.00003 -0.00001 -0.00004 0.00039 D91 0.00603 0.00000 -0.00001 -0.00001 -0.00002 0.00601 D92 -3.13162 0.00000 0.00007 -0.00001 0.00006 -3.13156 D93 3.14150 0.00000 0.00011 0.00000 0.00011 -3.14158 D94 0.00316 0.00000 0.00002 0.00000 0.00002 0.00318 D95 -0.00404 0.00000 0.00002 0.00000 0.00003 -0.00401 D96 3.14081 0.00000 -0.00006 0.00000 -0.00007 3.14075 D97 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D98 -3.13495 0.00000 -0.00012 0.00001 -0.00012 -3.13506 D99 3.13832 0.00000 0.00008 0.00001 0.00010 3.13842 D100 0.00338 0.00000 -0.00003 0.00001 -0.00002 0.00336 D101 -3.10960 0.00000 -0.00005 0.00000 -0.00006 -3.10966 D102 0.02730 0.00000 -0.00009 0.00001 -0.00009 0.02721 D103 0.00177 0.00000 -0.00001 -0.00001 -0.00002 0.00175 D104 3.13868 0.00000 -0.00005 0.00000 -0.00005 3.13862 D105 -0.02212 0.00000 -0.00002 -0.00001 -0.00002 -0.02215 D106 3.10869 0.00000 0.00003 0.00001 0.00004 3.10873 D107 -3.13274 0.00000 -0.00006 0.00000 -0.00006 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00001 0.00000 -0.00192 D109 3.13911 0.00000 0.00006 0.00000 0.00006 3.13917 D110 -0.00045 0.00000 0.00002 -0.00001 0.00001 -0.00044 D111 0.00224 0.00000 0.00009 -0.00001 0.00009 0.00233 D112 -3.13732 0.00000 0.00006 -0.00001 0.00004 -3.13728 D113 -3.14039 0.00000 -0.00003 0.00000 -0.00003 -3.14042 D114 0.00062 0.00000 0.00001 0.00001 0.00001 0.00064 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14018 0.00000 0.00004 0.00001 0.00006 3.14023 D117 0.00072 0.00000 -0.00003 0.00000 -0.00003 0.00069 D118 3.14108 0.00000 0.00008 0.00000 0.00008 3.14116 D119 -3.14029 0.00000 -0.00007 -0.00001 -0.00007 -3.14036 D120 0.00008 0.00000 0.00004 0.00000 0.00004 0.00012 D121 3.13168 0.00000 0.00008 0.00001 0.00008 3.13177 D122 0.00068 0.00000 0.00003 -0.00001 0.00002 0.00070 D123 -0.00871 0.00000 -0.00002 0.00000 -0.00002 -0.00873 D124 -3.13971 0.00000 -0.00007 -0.00002 -0.00009 -3.13980 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001885 0.000006 NO RMS Displacement 0.000367 0.000004 NO Predicted change in Energy=-3.343050D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992923 7.927691 6.677273 2 9 0 -2.006970 10.812363 2.835621 3 9 0 2.412130 9.469370 -0.000030 4 8 0 1.072956 8.393389 4.471264 5 7 0 1.117250 11.169706 5.084420 6 7 0 2.151832 10.906537 5.914635 7 7 0 2.699580 12.550936 4.462326 8 7 0 -0.511410 7.358177 6.486226 9 7 0 3.789871 4.281968 11.978564 10 6 0 3.071535 11.759352 5.503057 11 6 0 1.463977 12.145387 4.227315 12 6 0 -0.104880 10.396129 5.145328 13 6 0 -0.064495 9.169005 4.193453 14 6 0 -1.365235 8.319471 4.372182 15 6 0 -1.373879 7.104286 3.433530 16 6 0 -1.499420 7.859312 5.800375 17 6 0 -2.209276 7.235655 8.040550 18 6 0 -0.890963 7.007083 7.765331 19 6 0 2.997903 4.744289 11.268408 20 6 0 0.109680 6.428954 8.681388 21 6 0 -0.108417 6.398370 10.064211 22 6 0 0.832819 5.843539 10.916342 23 6 0 2.017543 5.316183 10.389596 24 6 0 2.251329 5.348987 9.010511 25 6 0 1.300626 5.902640 8.167325 26 6 0 0.062483 9.652367 2.751377 27 6 0 1.188018 9.325417 1.997182 28 6 0 1.313332 9.799631 0.701616 29 6 0 0.353043 10.600224 0.105822 30 6 0 -0.775507 10.932563 0.846851 31 6 0 -0.899212 10.457749 2.141289 32 1 0 4.042645 11.816669 5.974087 33 1 0 0.794438 12.524824 3.468913 34 1 0 0.904550 7.946418 5.320425 35 1 0 -2.219808 8.957104 4.135891 36 1 0 -2.757785 7.022048 8.945774 37 1 0 -1.011616 6.825430 10.485834 38 1 0 0.658212 5.825332 11.985892 39 1 0 3.170071 4.940555 8.605406 40 1 0 1.475452 5.924344 7.098174 41 1 0 1.961301 8.705368 2.430203 42 1 0 0.485569 10.953740 -0.909412 43 1 0 -1.558817 11.555841 0.432515 44 1 0 -0.946221 11.045151 4.900749 45 1 0 -0.210254 10.061437 6.177637 46 1 0 -0.494719 6.482333 3.614600 47 1 0 -2.270500 6.502960 3.599967 48 1 0 -1.365200 7.426722 2.389964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904255 0.000000 3 F 8.727987 5.419686 0.000000 4 O 4.649163 4.244137 4.789948 0.000000 5 N 5.471870 3.865946 5.515387 2.843564 0.000000 6 N 5.993633 5.175406 6.092329 3.092443 1.352359 7 N 7.660611 5.274506 5.430589 4.464435 2.190562 8 N 2.553185 5.243569 7.421303 2.764407 4.375539 9 N 9.348865 12.642896 13.126082 8.980254 10.105101 10 C 7.268979 5.814053 5.996900 4.048286 2.083787 11 C 6.607208 3.970042 5.092201 3.780197 1.344173 12 C 4.096441 3.020917 5.802494 2.419220 1.447665 13 C 4.035581 2.884014 4.879467 1.404477 2.488603 14 C 2.848913 2.997891 5.891264 2.441323 3.846278 15 C 3.717683 3.808954 5.631769 2.953926 5.045671 16 C 1.733256 4.215196 7.178943 2.944299 4.279984 17 C 1.718005 6.318627 9.539277 4.985298 5.939801 18 C 2.539611 6.326742 8.790570 4.077952 5.342999 19 C 8.191616 11.531789 12.233038 7.951259 9.113975 20 C 3.986080 7.607067 9.482217 4.744686 6.035570 21 C 4.704312 8.679882 10.820035 6.054486 7.004729 22 C 6.078627 9.902104 11.610688 6.935303 7.903181 23 C 6.760628 10.171884 11.195937 6.737069 7.951047 24 C 6.292526 9.279593 9.909252 5.591217 7.112039 25 C 4.975505 7.966972 8.981242 4.462794 6.105729 26 C 5.265232 2.373883 3.622785 2.358833 2.976229 27 C 6.429398 3.622421 2.346919 2.646318 3.596867 28 C 7.599767 4.074801 1.344894 4.030576 4.596142 29 C 7.843588 3.614756 2.351569 4.944237 5.068999 30 C 6.923872 2.342254 3.608209 4.795893 4.647123 31 C 5.599997 1.354613 4.065357 3.685080 3.637997 32 H 8.069562 6.888863 6.622573 4.774555 3.125381 33 H 6.765450 3.343871 4.897580 4.260403 2.133171 34 H 4.126946 4.781719 5.735802 0.974278 3.238908 35 H 2.848862 2.275519 6.230820 3.357461 4.114763 36 H 2.453890 7.229397 10.618137 6.047842 6.865058 37 H 4.432346 8.684015 11.343096 6.555836 7.251213 38 H 6.777325 10.756446 12.649805 7.952142 8.740902 39 H 7.114997 9.724726 9.753881 5.780233 7.444041 40 H 4.914971 7.361341 7.989310 3.627512 5.630039 41 H 6.571660 4.511204 2.587080 2.247758 3.718904 42 H 8.877763 4.500890 2.596530 5.987663 6.030894 43 H 7.363228 2.555097 4.506537 5.765312 5.380581 44 H 4.130809 2.333267 6.146483 3.360561 2.075370 45 H 3.541999 3.867965 6.737286 2.709376 2.045886 46 H 4.208330 4.652189 5.517039 2.616030 5.170133 47 H 3.467213 4.384589 6.609584 3.938474 5.954743 48 H 4.613185 3.474628 4.914541 3.348263 5.237612 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473301 6.432058 0.000000 9 N 9.129037 11.227573 7.624294 0.000000 10 C 1.320055 1.359440 5.759727 9.917634 0.000000 11 C 2.203393 1.321520 5.649974 11.283838 2.088249 12 C 2.438257 3.602038 3.345508 9.962186 3.475048 13 C 3.300544 4.376055 2.955612 9.967308 4.273131 14 C 4.630532 5.868231 2.474326 10.036613 5.726830 15 C 5.748359 6.878770 3.182337 10.375327 6.761234 16 C 4.757129 6.436871 1.302956 8.885044 6.016007 17 C 6.083925 8.071726 2.305143 7.760282 7.402004 18 C 5.281043 7.384859 1.379651 6.862054 6.588121 19 C 8.206827 10.361249 6.482048 1.159860 9.080518 20 C 5.645711 7.873165 2.463319 5.387460 6.876592 21 C 6.530794 8.781801 3.726340 4.831206 7.723752 22 C 7.238150 9.493592 4.871038 3.508700 8.325404 23 C 7.162078 9.377598 5.079531 2.595297 8.154973 24 C 6.362445 8.529653 4.247538 3.509271 7.353078 25 C 5.553211 7.738471 2.868476 4.832024 6.673494 26 C 3.993059 4.275901 4.420606 11.308209 4.589719 27 C 4.333049 4.331943 5.187447 11.481899 4.665066 28 C 5.394802 4.861512 6.538508 12.796382 5.475913 29 C 6.088660 5.318895 7.208862 13.881431 6.153367 30 C 5.852557 5.269442 6.681955 13.747295 6.096192 31 C 4.873235 4.766544 5.351282 12.525963 5.363067 32 H 2.099297 2.151370 6.393735 9.637912 1.080837 33 H 3.231552 2.148747 6.124023 12.220125 3.147834 34 H 3.266665 5.015980 1.926152 8.129212 4.389493 35 H 5.106413 6.101030 3.316514 10.930721 6.141665 36 H 6.955673 8.969545 3.347919 7.718656 8.262888 37 H 6.896281 9.101486 4.065820 5.634866 8.114418 38 H 8.056655 10.295871 5.827860 3.491320 9.113938 39 H 6.623443 8.677809 4.887650 3.492289 7.492015 40 H 5.165317 7.235876 2.525466 5.645542 6.256133 41 H 4.125858 4.411685 4.937666 10.680886 4.472345 42 H 7.024691 6.025650 8.283568 14.883914 6.961034 43 H 6.651627 5.946724 7.440756 14.657044 6.869641 44 H 3.262684 3.968811 4.036901 10.875048 4.124950 45 H 2.522461 4.196073 2.737432 9.113397 3.756076 46 H 5.645172 6.910146 3.002268 9.651695 6.643144 47 H 6.656290 7.875492 3.486587 10.576474 7.732319 48 H 6.074696 6.861100 4.184856 11.331615 6.938851 11 12 13 14 15 11 C 0.000000 12 C 2.522690 0.000000 13 C 3.346075 1.553554 0.000000 14 C 4.760573 2.549266 1.563834 0.000000 15 C 5.839196 3.921331 2.560280 1.535518 0.000000 16 C 5.443039 2.968041 2.521211 1.506482 2.487525 17 C 7.220735 4.774870 4.810206 3.917140 4.683992 18 C 6.668243 4.355223 4.256204 3.668891 4.359720 19 C 10.329867 8.891719 8.888835 8.909368 9.277251 20 C 7.372278 5.318668 5.261158 4.931398 5.495183 21 C 8.340862 6.338572 6.491853 6.137542 6.787168 22 C 9.211663 7.410125 7.553883 7.334011 7.902625 23 C 9.215105 7.603478 7.587576 7.528094 7.942664 24 C 8.348050 6.779749 6.569599 6.589189 6.879384 25 C 7.383919 5.594583 5.322064 5.229819 5.568281 26 C 3.218342 2.512408 1.526219 2.538109 3.003529 27 C 3.605812 3.567750 2.533152 3.629277 3.682368 28 C 4.237430 4.702522 3.806444 4.778979 4.685012 29 C 4.539648 5.064382 4.351028 5.133822 5.126156 30 C 4.232466 4.383424 3.849080 4.427638 4.658826 31 C 3.575512 3.107895 2.563004 3.125107 3.625039 32 H 3.131900 4.461697 5.200902 6.636389 7.615754 33 H 1.080476 2.854906 3.538961 4.813011 5.838243 34 H 4.374836 2.655314 1.924535 2.488023 3.075841 35 H 4.872759 2.750032 2.166469 1.092110 2.154494 36 H 8.144675 5.732863 5.869224 4.953812 5.683907 37 H 8.579018 6.487917 6.781109 6.303487 7.067106 38 H 10.039315 8.262433 8.510262 8.263392 8.883018 39 H 8.601630 7.242978 6.914300 7.064437 7.216476 40 H 6.851521 5.129124 4.619164 4.608381 4.789631 41 H 3.912885 3.807844 2.725410 3.871180 3.833217 42 H 5.363141 6.108964 5.433883 6.185473 6.094012 43 H 4.887264 5.066505 4.698365 5.102209 5.371837 44 H 2.733694 1.090368 2.190350 2.807897 4.226824 45 H 3.309026 1.090314 2.180520 2.761901 4.198677 46 H 6.023461 4.220533 2.781792 2.169517 1.092032 47 H 6.795356 4.715381 3.510909 2.171528 1.092348 48 H 5.800509 4.242384 2.824882 2.173980 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431301 0.000000 18 C 2.226559 1.365994 0.000000 19 C 7.734900 6.613674 5.702198 0.000000 20 C 3.596576 2.537517 1.474679 4.227600 0.000000 21 C 4.716942 3.034775 2.503550 3.719583 1.400251 22 C 5.972923 4.411634 3.775465 2.453546 2.420881 23 C 6.316446 5.202729 4.266769 1.435437 2.792163 24 C 5.538486 4.939365 3.764804 2.453799 2.421014 25 C 4.155873 3.756649 2.486857 3.720113 1.399864 26 C 3.866649 6.243135 5.748593 10.258934 6.749640 27 C 4.882220 7.240926 6.555027 10.498478 7.364165 28 C 6.137895 8.534793 7.909065 11.834329 8.745684 29 C 6.585753 8.991424 8.551391 12.879851 9.539342 30 C 5.874208 8.214142 7.955381 12.694180 9.079978 31 C 4.527807 6.848317 6.598258 11.451438 7.747383 32 H 6.812146 8.021376 7.119070 8.896059 7.198969 33 H 5.697764 7.609039 7.193418 11.234951 8.049747 34 H 2.452960 4.195256 3.175497 7.072076 3.772345 35 H 2.120050 4.267301 4.329116 9.790052 5.699087 36 H 3.489703 1.079778 2.208777 6.611411 2.940070 37 H 4.822903 2.753559 2.729230 4.584737 2.161140 38 H 6.859524 5.077127 4.648614 2.675368 3.403674 39 H 6.179927 5.875706 4.633386 2.675769 3.403983 40 H 3.778657 4.023037 2.686511 4.593608 2.150937 41 H 4.904127 7.143512 6.283563 9.740562 6.905640 42 H 7.650942 10.059233 9.629232 13.898504 10.611241 43 H 6.517804 8.773215 8.654907 13.585930 9.854580 44 H 3.356326 5.095676 4.951250 9.787954 6.059491 45 H 2.579463 3.930849 3.509019 8.029961 4.423353 46 H 2.771841 4.805853 4.202491 8.590692 5.102988 47 H 2.697416 4.501041 4.416732 9.468579 5.611735 48 H 3.440357 5.716476 5.412538 10.249824 6.538565 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399691 0.000000 24 C 2.789245 2.426714 1.399145 0.000000 25 C 2.414400 2.789163 2.407569 1.386120 0.000000 26 C 8.005951 9.042524 8.998174 7.904865 6.702682 27 C 8.679016 9.581287 9.337809 8.131999 7.056823 28 C 10.062213 10.964588 10.698326 9.472371 8.421610 29 C 10.818412 11.820473 11.681081 10.510588 9.378328 30 C 10.293864 11.396470 11.419668 10.343278 9.121392 31 C 8.937372 10.064414 10.147794 9.122037 7.867746 32 H 7.957285 8.390897 8.115052 7.366111 6.877841 33 H 9.046909 10.005261 10.067589 9.182836 8.135394 34 H 5.091764 5.978423 5.818366 4.709267 3.526861 35 H 6.793384 8.061473 8.385719 7.534686 6.162440 36 H 2.942622 4.261978 5.272414 5.281528 4.281326 37 H 1.084397 2.133399 3.385689 3.873406 3.401983 38 H 2.146846 1.083861 2.157585 3.408492 3.872999 39 H 3.873218 3.408600 2.157024 1.083981 2.147638 40 H 3.395691 3.872715 3.390750 2.142441 1.083568 41 H 8.239178 9.026522 8.651108 7.392554 6.419217 42 H 11.896413 12.887328 12.719929 11.529790 10.419458 43 H 11.021467 12.176245 12.282798 11.252744 9.998119 44 H 6.996844 8.149178 8.469499 7.717561 6.493401 45 H 5.341712 6.429151 6.724664 6.024263 4.851516 46 H 6.461715 7.448883 7.319285 6.159635 4.928145 47 H 6.817038 7.974634 8.117563 7.145109 5.828730 48 H 7.844175 8.946334 8.938201 7.824827 6.542734 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405790 1.385306 0.000000 29 C 2.825211 2.428900 1.384945 0.000000 30 C 2.443020 2.785966 2.380730 1.390395 0.000000 31 C 1.394885 2.378964 2.720501 2.394069 1.384312 32 H 5.559834 5.492814 6.270290 7.037715 7.091176 33 H 3.049857 3.543601 3.918400 3.899910 3.446045 34 H 3.196771 3.609146 4.993485 5.876983 5.634937 35 H 2.758464 4.040175 4.998718 5.055775 4.099540 36 H 7.296783 8.316117 9.604952 10.031218 9.209457 37 H 8.304643 9.118418 10.487239 11.129061 10.480185 38 H 10.013858 10.597434 11.981616 12.807372 12.337649 39 H 8.131909 8.174606 9.461924 10.592942 10.567257 40 H 5.898244 6.137592 7.480647 8.486262 8.320343 41 H 2.146036 1.081635 2.145994 3.402899 3.867495 42 H 3.908190 3.404873 2.147690 1.083161 2.162226 43 H 3.410124 3.868860 3.377266 2.162207 1.083386 44 H 2.752659 3.992889 4.928450 4.987722 4.059053 45 H 3.461356 4.469127 5.690049 6.121645 5.430990 46 H 3.332378 3.678420 4.770638 5.476061 5.248220 47 H 4.010197 4.743051 5.666774 5.989957 5.425498 48 H 2.668782 3.205970 3.956735 4.270922 3.875546 31 32 33 34 35 31 C 0.000000 32 H 6.399918 0.000000 33 H 2.983930 4.162719 0.000000 34 H 4.434777 5.025312 4.939841 0.000000 35 H 2.823889 7.125615 4.717963 3.490877 0.000000 36 H 7.845977 8.835449 8.537848 5.235486 5.212373 37 H 9.101528 8.415098 9.218575 5.622256 6.806286 38 H 10.990954 9.137412 10.837005 6.999153 8.928242 39 H 9.422489 7.413917 9.462999 4.995888 8.072177 40 H 7.124710 6.524840 7.563178 2.752291 5.623851 41 H 3.367023 5.154735 4.126588 3.169560 4.522656 42 H 3.386798 7.796153 4.661913 6.930397 6.063061 43 H 2.135601 7.883744 3.961874 6.556506 4.572236 44 H 2.821679 5.161015 2.696198 3.633680 2.562611 45 H 4.113859 4.605368 3.796693 2.539863 3.070275 46 H 4.258895 7.389857 6.180198 2.647892 3.061400 47 H 4.432666 8.586486 6.758245 3.889022 2.512490 48 H 3.076704 7.833413 5.640817 3.742920 2.474003 36 37 38 39 40 36 H 0.000000 37 H 2.336567 0.000000 38 H 4.726889 2.457376 0.000000 39 H 6.291895 4.957346 4.303481 0.000000 40 H 4.747513 4.298105 4.956559 2.472109 0.000000 41 H 8.219246 8.790085 10.064981 7.332672 5.455281 42 H 11.095145 12.212131 13.878734 11.571375 9.507688 43 H 9.719485 11.124093 13.085659 11.529117 9.238590 44 H 5.985762 7.000250 8.945387 8.242235 6.075841 45 H 4.836360 5.447429 7.241176 6.598795 4.561198 46 H 5.816715 6.899185 8.475814 6.380902 4.040818 47 H 5.393010 7.007421 8.908439 7.556147 5.157946 48 H 6.714291 8.125866 9.936825 8.085879 5.700324 41 42 43 44 45 41 H 0.000000 42 H 4.287889 0.000000 43 H 4.950473 2.518493 0.000000 44 H 4.475697 5.984677 4.538854 0.000000 45 H 4.538484 7.176813 6.087552 1.771943 0.000000 46 H 3.518056 6.435925 6.082635 4.762073 4.411356 47 H 4.911934 6.909403 6.005901 4.906858 4.853015 48 H 3.564010 5.172145 4.573698 4.424095 4.756269 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774638 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319089 0.0729737 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763955329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4339393375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000537 -0.000100 0.000072 Rot= 1.000000 0.000003 0.000007 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3672 3511. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3666 3568. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000370 0.000002398 0.000000833 2 9 0.000000909 0.000001862 0.000001411 3 9 -0.000002033 -0.000000497 -0.000000451 4 8 -0.000001705 -0.000002986 0.000003764 5 7 0.000003030 0.000001088 0.000000375 6 7 0.000002060 -0.000002895 -0.000001018 7 7 0.000002264 -0.000001145 0.000000129 8 7 -0.000002291 -0.000000131 0.000000537 9 7 -0.000000180 -0.000003203 -0.000001992 10 6 0.000000519 -0.000001542 -0.000000321 11 6 0.000001511 -0.000001517 -0.000001993 12 6 -0.000000764 0.000001108 0.000002889 13 6 0.000000593 0.000003379 -0.000000782 14 6 -0.000001226 0.000000348 0.000000529 15 6 -0.000001382 0.000003586 0.000000164 16 6 0.000001093 0.000002070 -0.000000073 17 6 0.000002051 -0.000000666 0.000002781 18 6 0.000000830 0.000001551 -0.000000369 19 6 -0.000000238 -0.000002206 -0.000002896 20 6 -0.000001123 -0.000000131 -0.000000753 21 6 0.000000948 -0.000000337 -0.000000817 22 6 0.000000840 -0.000000987 -0.000001077 23 6 -0.000000751 -0.000001696 -0.000000338 24 6 -0.000000352 -0.000001486 -0.000000271 25 6 -0.000001353 -0.000000750 -0.000000373 26 6 -0.000001443 0.000000660 0.000000423 27 6 -0.000000925 -0.000000785 0.000000781 28 6 0.000000805 -0.000001276 -0.000000629 29 6 -0.000002128 0.000002265 -0.000000774 30 6 -0.000000835 0.000000905 0.000002090 31 6 0.000001309 -0.000000770 0.000000553 32 1 0.000002567 -0.000002210 -0.000000974 33 1 0.000001643 0.000000244 0.000000218 34 1 0.000001486 0.000000608 -0.000003492 35 1 -0.000001099 0.000001721 0.000001052 36 1 -0.000000431 0.000001248 0.000001297 37 1 0.000000480 0.000000147 0.000000429 38 1 0.000000999 -0.000001015 -0.000000419 39 1 -0.000001060 -0.000002618 -0.000001951 40 1 -0.000000582 -0.000000963 -0.000000898 41 1 -0.000001192 -0.000000136 -0.000000970 42 1 -0.000001290 0.000001182 0.000000481 43 1 0.000000119 0.000002212 0.000000745 44 1 0.000002225 0.000001081 0.000000106 45 1 0.000000837 -0.000000873 0.000000402 46 1 -0.000001478 0.000000097 0.000000338 47 1 -0.000001812 0.000001992 0.000000642 48 1 -0.000001813 0.000001070 0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003764 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003540 RMS 0.000000656 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 DE= -3.15D-08 DEPred=-3.34D-08 R= 9.42D-01 Trust test= 9.42D-01 RLast= 1.57D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00193 0.00238 0.00353 0.00404 Eigenvalues --- 0.00488 0.00657 0.00768 0.01159 0.01258 Eigenvalues --- 0.01572 0.01588 0.01747 0.01886 0.01905 Eigenvalues --- 0.02025 0.02094 0.02141 0.02154 0.02167 Eigenvalues --- 0.02203 0.02212 0.02222 0.02230 0.02243 Eigenvalues --- 0.02270 0.02285 0.02349 0.02420 0.02516 Eigenvalues --- 0.02549 0.02740 0.02899 0.03640 0.04054 Eigenvalues --- 0.04220 0.04873 0.05191 0.05289 0.05418 Eigenvalues --- 0.05565 0.05768 0.05905 0.06655 0.07227 Eigenvalues --- 0.07767 0.08178 0.08622 0.09016 0.09543 Eigenvalues --- 0.12133 0.13113 0.14407 0.14529 0.15425 Eigenvalues --- 0.15532 0.15712 0.15783 0.15832 0.15898 Eigenvalues --- 0.15952 0.15996 0.16076 0.16145 0.17005 Eigenvalues --- 0.17546 0.17788 0.18758 0.19707 0.20520 Eigenvalues --- 0.21199 0.21667 0.22037 0.22239 0.22497 Eigenvalues --- 0.22979 0.23522 0.23887 0.24493 0.24817 Eigenvalues --- 0.24865 0.25179 0.25263 0.25830 0.26306 Eigenvalues --- 0.27627 0.28233 0.29157 0.29827 0.30713 Eigenvalues --- 0.31895 0.32036 0.33500 0.33784 0.34442 Eigenvalues --- 0.34483 0.34659 0.34726 0.35119 0.35350 Eigenvalues --- 0.35436 0.35528 0.35572 0.35592 0.35615 Eigenvalues --- 0.35729 0.35963 0.35985 0.36472 0.37016 Eigenvalues --- 0.38032 0.38666 0.39943 0.40846 0.41557 Eigenvalues --- 0.42586 0.42861 0.43929 0.44900 0.45302 Eigenvalues --- 0.45816 0.46385 0.46556 0.47143 0.47500 Eigenvalues --- 0.48101 0.48404 0.49337 0.49685 0.50728 Eigenvalues --- 0.51141 0.52896 0.53218 0.54740 0.59491 Eigenvalues --- 0.62031 0.65574 1.26859 Eigenvalue 1 is 1.47D-08 Eigenvector: D63 D75 D76 D65 D67 1 0.30707 -0.26032 -0.25951 0.24905 0.24178 D19 D18 D2 D27 D73 1 0.20024 0.18635 -0.17843 0.17448 -0.17128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 92 91 90 89 88 RFO step: Lambda=-2.57741705D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04097 0.00494 0.00519 0.62925 0.31966 Iteration 1 RMS(Cart)= 0.00006976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00001 0.00000 0.00001 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84112 0.00000 -0.00001 0.00000 -0.00001 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 -0.00001 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00001 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86060 0.00000 0.00001 0.00000 0.00001 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 -0.00001 0.00000 -0.00001 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90064 0.00000 -0.00001 0.00000 -0.00001 1.90063 A17 1.86028 0.00000 0.00001 0.00000 0.00001 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89708 0.00000 0.00001 0.00000 0.00001 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00001 0.00000 0.00001 1.91501 A25 1.90809 0.00000 0.00001 0.00000 0.00001 1.90810 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92754 A27 1.94414 0.00000 -0.00001 0.00000 -0.00001 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00001 0.00000 0.00001 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00001 0.00000 0.00001 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24728 0.00000 0.00001 0.00000 0.00001 2.24729 A45 1.99294 0.00000 0.00000 0.00000 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09286 0.00000 -0.00001 0.00000 -0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00001 0.00000 0.00001 2.09925 A67 2.13976 0.00000 -0.00001 0.00000 -0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12763 0.00000 -0.00002 -0.00001 -0.00002 3.12761 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11311 0.00000 0.00001 0.00000 0.00001 -3.11309 D5 1.26447 0.00000 0.00002 0.00000 0.00002 1.26448 D6 -0.84896 0.00000 0.00001 0.00000 0.00001 -0.84895 D7 -2.95001 0.00000 0.00003 0.00000 0.00003 -2.94999 D8 0.00506 0.00000 0.00001 0.00000 0.00002 0.00508 D9 3.08667 0.00000 0.00001 0.00000 0.00001 3.08668 D10 -0.00607 0.00000 -0.00001 0.00000 -0.00001 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08131 0.00000 -0.00001 0.00000 -0.00001 -3.08132 D13 0.06780 0.00000 0.00001 0.00000 0.00001 0.06781 D14 -1.58259 0.00000 0.00000 0.00000 0.00000 -1.58259 D15 2.55896 0.00000 0.00002 0.00000 0.00001 2.55897 D16 0.51527 0.00000 0.00000 0.00000 0.00000 0.51527 D17 1.48602 0.00000 0.00000 -0.00001 -0.00001 1.48601 D18 -0.65562 0.00000 0.00001 0.00000 0.00001 -0.65561 D19 -2.69930 0.00000 -0.00001 0.00000 -0.00001 -2.69931 D20 -0.00261 0.00000 -0.00001 0.00000 -0.00001 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00411 0.00000 0.00001 0.00000 0.00001 0.00412 D25 3.13783 0.00000 -0.00001 0.00000 -0.00001 3.13782 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13585 0.00000 0.00001 0.00001 0.00002 -3.13583 D28 0.01514 0.00000 0.00001 0.00000 0.00001 0.01515 D29 -3.13629 0.00000 0.00000 -0.00001 -0.00001 -3.13630 D30 0.95271 0.00000 0.00002 0.00000 0.00002 0.95273 D31 3.07484 0.00000 0.00002 0.00000 0.00002 3.07486 D32 -1.09203 0.00000 0.00002 0.00000 0.00002 -1.09202 D33 3.07681 0.00000 0.00001 0.00000 0.00000 3.07681 D34 -1.08424 0.00000 0.00000 0.00000 0.00000 -1.08424 D35 1.03207 0.00000 0.00000 0.00000 0.00000 1.03207 D36 -1.11123 0.00000 0.00002 0.00000 0.00001 -1.11122 D37 1.01090 0.00000 0.00001 0.00000 0.00001 1.01091 D38 3.12721 0.00000 0.00001 0.00000 0.00001 3.12722 D39 -1.04235 0.00000 0.00002 0.00000 0.00002 -1.04233 D40 1.08945 0.00000 0.00001 -0.00001 0.00001 1.08946 D41 -3.13062 0.00000 0.00002 0.00000 0.00002 -3.13060 D42 3.12828 0.00000 0.00002 -0.00001 0.00002 3.12829 D43 -1.02311 0.00000 0.00001 -0.00001 0.00000 -1.02310 D44 1.04001 0.00000 0.00002 -0.00001 0.00001 1.04002 D45 1.02372 0.00000 0.00001 -0.00001 0.00001 1.02372 D46 -3.12767 0.00000 0.00000 -0.00001 0.00000 -3.12767 D47 -1.06455 0.00000 0.00001 -0.00001 0.00000 -1.06455 D48 -0.02880 0.00000 0.00001 0.00000 0.00001 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00001 -3.13849 D50 2.04343 0.00000 0.00002 0.00000 0.00002 2.04345 D51 -1.06627 0.00000 0.00001 0.00000 0.00001 -1.06625 D52 -2.13106 0.00000 0.00002 0.00001 0.00003 -2.13104 D53 1.04242 0.00000 0.00001 0.00000 0.00002 1.04244 D54 1.00702 0.00000 0.00003 0.00000 0.00003 1.00705 D55 3.10349 0.00000 0.00003 0.00000 0.00002 3.10352 D56 -1.08919 0.00000 0.00003 0.00000 0.00003 -1.08916 D57 -1.13158 0.00000 0.00004 0.00000 0.00004 -1.13154 D58 0.96489 0.00000 0.00004 -0.00001 0.00003 0.96493 D59 3.05540 0.00000 0.00004 0.00000 0.00004 3.05543 D60 3.08498 0.00000 0.00004 0.00000 0.00004 3.08502 D61 -1.10173 0.00000 0.00003 0.00000 0.00003 -1.10170 D62 0.98877 0.00000 0.00004 0.00000 0.00003 0.98880 D63 2.36970 0.00000 -0.00004 0.00003 -0.00001 2.36969 D64 -0.78747 0.00000 -0.00005 0.00002 -0.00003 -0.78750 D65 -1.76453 0.00000 -0.00005 0.00002 -0.00003 -1.76456 D66 1.36149 0.00000 -0.00007 0.00002 -0.00005 1.36144 D67 0.30968 0.00000 -0.00005 0.00002 -0.00003 0.30966 D68 -2.84749 0.00000 -0.00006 0.00002 -0.00005 -2.84753 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00001 3.13764 D71 3.10446 0.00000 -0.00001 0.00000 -0.00002 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83202 0.00000 -0.00005 -0.00001 -0.00006 2.83196 D74 -0.30735 0.00000 -0.00005 -0.00001 -0.00007 -0.30742 D75 -0.32075 0.00000 -0.00007 -0.00002 -0.00008 -0.32083 D76 2.82307 0.00000 -0.00007 -0.00002 -0.00009 2.82298 D77 3.13260 0.00000 0.00000 0.00000 -0.00001 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13625 0.00000 0.00001 0.00000 0.00001 -3.13623 D82 -0.00117 0.00000 0.00001 0.00000 0.00001 -0.00116 D83 0.00752 0.00000 0.00001 0.00000 0.00001 0.00753 D84 -3.14058 0.00000 0.00001 0.00000 0.00001 -3.14058 D85 0.00728 0.00000 -0.00001 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11602 0.00000 -0.00001 0.00000 -0.00001 -3.11603 D88 0.01591 0.00000 -0.00001 0.00000 -0.00001 0.01590 D89 3.13796 0.00000 0.00001 0.00000 0.00001 3.13797 D90 0.00039 0.00000 0.00001 0.00000 0.00001 0.00040 D91 0.00601 0.00000 0.00001 0.00000 0.00001 0.00602 D92 -3.13156 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00001 3.14075 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13842 0.00000 -0.00001 0.00000 -0.00001 3.13840 D100 0.00336 0.00000 -0.00001 0.00000 -0.00001 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 -0.00001 0.00000 -0.00001 0.02721 D103 0.00175 0.00000 0.00001 0.00000 0.00001 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02215 0.00000 0.00001 0.00000 0.00001 -0.02214 D106 3.10873 0.00000 -0.00001 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00001 0.00000 0.00001 -0.00043 D111 0.00233 0.00000 0.00001 0.00000 0.00001 0.00234 D112 -3.13728 0.00000 0.00001 0.00000 0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 -0.00001 -3.14042 D114 0.00064 0.00000 -0.00001 0.00000 -0.00001 0.00063 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14023 0.00000 -0.00001 0.00000 -0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00001 0.00000 0.00001 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13176 D122 0.00070 0.00000 0.00001 0.00000 0.00001 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13980 0.00000 0.00001 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-4.313612D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927709 6.677286 2 9 0 -2.006953 10.812364 2.835636 3 9 0 2.412118 9.469329 -0.000036 4 8 0 1.072982 8.393439 4.471304 5 7 0 1.117229 11.169771 5.084396 6 7 0 2.151830 10.906639 5.914599 7 7 0 2.699515 12.551024 4.462250 8 7 0 -0.511398 7.358195 6.486247 9 7 0 3.789821 4.281823 11.978527 10 6 0 3.071503 11.759474 5.502995 11 6 0 1.463921 12.145437 4.227260 12 6 0 -0.104886 10.396172 5.145336 13 6 0 -0.064478 9.169039 4.193476 14 6 0 -1.365205 8.319482 4.372198 15 6 0 -1.373791 7.104282 3.433567 16 6 0 -1.499402 7.859336 5.800393 17 6 0 -2.209272 7.235651 8.040562 18 6 0 -0.890958 7.007091 7.765345 19 6 0 2.997858 4.744178 11.268387 20 6 0 0.109673 6.428941 8.681396 21 6 0 -0.108394 6.398412 10.064224 22 6 0 0.832830 5.843554 10.916351 23 6 0 2.017509 5.316112 10.389593 24 6 0 2.251266 5.348864 9.010502 25 6 0 1.300579 5.902549 8.167322 26 6 0 0.062499 9.652373 2.751393 27 6 0 1.188027 9.325410 1.997192 28 6 0 1.313327 9.799603 0.701617 29 6 0 0.353034 10.600193 0.105821 30 6 0 -0.775509 10.932539 0.846856 31 6 0 -0.899202 10.457737 2.141298 32 1 0 4.042619 11.816828 5.974010 33 1 0 0.794364 12.524845 3.468859 34 1 0 0.904580 7.946459 5.320456 35 1 0 -2.219794 8.957086 4.135882 36 1 0 -2.757791 7.022023 8.945777 37 1 0 -1.011563 6.825534 10.485853 38 1 0 0.658249 5.825393 11.985906 39 1 0 3.169972 4.940359 8.605386 40 1 0 1.475386 5.924216 7.098166 41 1 0 1.961318 8.705374 2.430217 42 1 0 0.485551 10.953705 -0.909416 43 1 0 -1.558819 11.555817 0.432520 44 1 0 -0.946236 11.045176 4.900744 45 1 0 -0.210250 10.061487 6.177648 46 1 0 -0.494633 6.482341 3.614692 47 1 0 -2.270412 6.502948 3.599973 48 1 0 -1.365066 7.426694 2.389995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904244 0.000000 3 F 8.727975 5.419683 0.000000 4 O 4.649165 4.244126 4.789959 0.000000 5 N 5.471883 3.865899 5.515404 2.843565 0.000000 6 N 5.993668 5.175362 6.092332 3.092440 1.352359 7 N 7.660622 5.274434 5.430602 4.464438 2.190561 8 N 2.553183 5.243560 7.421301 2.764414 4.375583 9 N 9.348855 12.642903 13.126091 8.980256 10.105228 10 C 7.269009 5.813995 5.996907 4.048292 2.083785 11 C 6.607207 3.969970 5.092216 3.780196 1.344173 12 C 4.096444 3.020891 5.802517 2.419222 1.447666 13 C 4.035582 2.883999 4.879472 1.404479 2.488594 14 C 2.848919 2.997886 5.891243 2.441321 3.846278 15 C 3.717699 3.808974 5.631712 2.953900 5.045653 16 C 1.733257 4.215182 7.178931 2.944300 4.279998 17 C 1.718009 6.318628 9.539276 4.985305 5.939851 18 C 2.539608 6.326735 8.790567 4.077956 5.343053 19 C 8.191605 11.531795 12.233050 7.951263 9.114097 20 C 3.986073 7.607063 9.482219 4.744690 6.035648 21 C 4.704310 8.679860 10.820021 6.054464 7.004763 22 C 6.078623 9.902090 11.610681 6.935287 7.903238 23 C 6.760618 10.171889 11.195951 6.737077 7.951160 24 C 6.292513 9.279614 9.909284 5.591253 7.112194 25 C 4.975492 7.966989 8.981268 4.462833 6.105872 26 C 5.265228 2.373881 3.622785 2.358832 2.976215 27 C 6.429392 3.622419 2.346920 2.646325 3.596874 28 C 7.599756 4.074799 1.344893 4.030584 4.596147 29 C 7.843574 3.614754 2.351570 4.944242 5.068986 30 C 6.923856 2.342252 3.608209 4.795891 4.647094 31 C 5.599986 1.354613 4.065354 3.685074 3.637968 32 H 8.069603 6.888806 6.622576 4.774564 3.125380 33 H 6.765434 3.343791 4.897605 4.260404 2.133173 34 H 4.126956 4.781711 5.735803 0.974274 3.238933 35 H 2.848870 2.275521 6.230796 3.357466 4.114775 36 H 2.453895 7.229402 10.618137 6.047852 6.865119 37 H 4.432348 8.683975 11.343064 6.555795 7.251199 38 H 6.777325 10.756422 12.649788 7.952113 8.740931 39 H 7.114980 9.724763 9.753933 5.780291 7.444239 40 H 4.914956 7.361374 7.989353 3.627588 5.630221 41 H 6.571661 4.511202 2.587079 2.247772 3.718925 42 H 8.877747 4.500886 2.596536 5.987670 6.030877 43 H 7.363212 2.555096 4.506537 5.765310 5.380541 44 H 4.130807 2.333237 6.146502 3.360561 2.075365 45 H 3.542011 3.867945 6.737303 2.709369 2.045897 46 H 4.208321 4.652218 5.517024 2.616007 5.170119 47 H 3.467247 4.384597 6.609506 3.938459 5.954734 48 H 4.613215 3.474676 4.914441 3.348212 5.237577 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473368 6.432108 0.000000 9 N 9.129207 11.227773 7.624283 0.000000 10 C 1.320055 1.359439 5.759794 9.917851 0.000000 11 C 2.203396 1.321520 5.650008 11.283988 2.088250 12 C 2.438260 3.602036 3.345534 9.962254 3.475049 13 C 3.300536 4.376040 2.955621 9.967323 4.273122 14 C 4.630542 5.868221 2.474321 10.036595 5.726834 15 C 5.748342 6.878736 3.182303 10.375236 6.761212 16 C 4.757162 6.436883 1.302954 8.885033 6.016036 17 C 6.084002 8.071785 2.305144 7.760270 7.402082 18 C 5.281127 7.384926 1.379649 6.862047 6.588208 19 C 8.206993 10.361436 6.482039 1.159860 9.080724 20 C 5.645825 7.873270 2.463315 5.387456 6.876718 21 C 6.530858 8.781862 3.726327 4.831210 7.723830 22 C 7.238239 9.493687 4.871027 3.508706 8.325515 23 C 7.162234 9.377765 5.079525 2.595295 8.155162 24 C 6.362654 8.529867 4.247539 3.509259 7.353321 25 C 5.553405 7.738656 2.868480 4.832015 6.673709 26 C 3.993039 4.275870 4.420605 11.308216 4.589694 27 C 4.333044 4.331939 5.187446 11.481905 4.665062 28 C 5.394793 4.861502 6.538505 12.796391 5.475902 29 C 6.088635 5.318852 7.208858 13.881443 6.153332 30 C 5.852521 5.269380 6.681947 13.747304 6.096143 31 C 4.873203 4.766491 5.351275 12.525971 5.363024 32 H 2.099299 2.151369 6.393815 9.638176 1.080838 33 H 3.231556 2.148747 6.124045 12.220255 3.147835 34 H 3.266696 5.016008 1.926167 8.129212 4.389529 35 H 5.106436 6.101025 3.316517 10.930720 6.141677 36 H 6.955765 8.969619 3.347922 7.718646 8.262982 37 H 6.896291 9.101490 4.065801 5.634876 8.114436 38 H 8.056712 10.295935 5.827847 3.491333 9.114014 39 H 6.623703 8.678084 4.887655 3.492272 7.492320 40 H 5.165554 7.236099 2.525480 5.645529 6.256389 41 H 4.125867 4.411702 4.937671 10.680892 4.472360 42 H 7.024662 6.025600 8.283564 14.883927 6.960993 43 H 6.651582 5.946644 7.440749 14.657054 6.869576 44 H 3.262684 3.968798 4.036921 10.875118 4.124943 45 H 2.522479 4.196084 2.737465 9.113467 3.756091 46 H 5.645152 6.910127 3.002205 9.651558 6.643128 47 H 6.656291 7.875464 3.486568 10.576388 7.732310 48 H 6.074653 6.861037 4.184821 11.331506 6.938797 11 12 13 14 15 11 C 0.000000 12 C 2.522686 0.000000 13 C 3.346055 1.553552 0.000000 14 C 4.760556 2.549272 1.563835 0.000000 15 C 5.839160 3.921327 2.560270 1.535516 0.000000 16 C 5.443040 2.968048 2.521212 1.506481 2.487519 17 C 7.220777 4.774900 4.810219 3.917147 4.683983 18 C 6.668291 4.355253 4.256212 3.668887 4.359687 19 C 10.330008 8.891784 8.888851 8.909352 9.277167 20 C 7.372356 5.318710 5.261168 4.931389 5.495131 21 C 8.340900 6.338577 6.491840 6.137528 6.787127 22 C 9.211728 7.410145 7.553877 7.333998 7.902574 23 C 9.215231 7.603538 7.587594 7.528083 7.942592 24 C 8.348217 6.779844 6.569639 6.589181 6.879298 25 C 7.384065 5.594674 5.322104 5.229812 5.568200 26 C 3.218312 2.512413 1.526217 2.538099 3.003508 27 C 3.605811 3.567767 2.533157 3.629261 3.682322 28 C 4.237425 4.702538 3.806447 4.778960 4.684967 29 C 4.539615 5.064388 4.351028 5.133805 5.126130 30 C 4.232411 4.383418 3.849073 4.427622 4.658815 31 C 3.575460 3.107889 2.562995 3.125093 3.625032 32 H 3.131901 4.461700 5.200897 6.636399 7.615736 33 H 1.080477 2.854904 3.538942 4.812986 5.838205 34 H 4.374855 2.655331 1.924542 2.488024 3.075806 35 H 4.872749 2.750054 2.166478 1.092111 2.154495 36 H 8.144729 5.732899 5.869240 4.953819 5.683897 37 H 8.579007 6.487884 6.781076 6.303469 7.067082 38 H 10.039354 8.262432 8.510245 8.263377 8.882975 39 H 8.601846 7.243103 6.914359 7.064431 7.216375 40 H 6.851702 5.129249 4.619230 4.608379 4.789536 41 H 3.912902 3.807869 2.725420 3.871170 3.833165 42 H 5.363103 6.108967 5.433882 6.185457 6.093990 43 H 4.887193 5.066491 4.698357 5.102197 5.371842 44 H 2.733681 1.090367 2.190345 2.807900 4.226825 45 H 3.309034 1.090314 2.180516 2.761912 4.198675 46 H 6.023439 4.220526 2.781793 2.169516 1.092033 47 H 6.795323 4.715383 3.510902 2.171526 1.092348 48 H 5.800452 4.242376 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734890 6.613660 5.702190 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716933 3.034776 2.503546 3.719584 1.400250 22 C 5.972914 4.411631 3.775461 2.453549 2.420880 23 C 6.316439 5.202716 4.266763 1.435435 2.792161 24 C 5.538482 4.939348 3.764799 2.453791 2.421012 25 C 4.155870 3.756632 2.486852 3.720106 1.399864 26 C 3.866642 6.243141 5.748593 10.258943 6.749643 27 C 4.882211 7.240929 6.555026 10.498487 7.364167 28 C 6.137882 8.534792 7.909061 11.834340 8.745686 29 C 6.585740 8.991422 8.551386 12.879864 9.539342 30 C 5.874191 8.214138 7.955373 12.694189 9.079975 31 C 4.527793 6.848317 6.598252 11.451445 7.747381 32 H 6.812185 8.021469 7.119174 8.896310 7.199119 33 H 5.697752 7.609065 7.193450 11.235071 8.049807 34 H 2.452969 4.195272 3.175508 7.072079 3.772354 35 H 2.120052 4.267315 4.329121 9.790052 5.699090 36 H 3.489710 1.079779 2.208780 6.611399 2.940067 37 H 4.822890 2.753571 2.729226 4.584742 2.161139 38 H 6.859515 5.077129 4.648611 2.675375 3.403673 39 H 6.179925 5.875684 4.633380 2.675759 3.403981 40 H 3.778659 4.023019 2.686509 4.593600 2.150939 41 H 4.904125 7.143520 6.283568 9.740572 6.905648 42 H 7.650928 10.059230 9.629227 13.898518 10.611241 43 H 6.517789 8.773211 8.654899 13.585940 9.854577 44 H 3.356327 5.095704 4.951275 9.788019 6.059529 45 H 2.579477 3.930889 3.509057 8.030028 4.423403 46 H 2.771817 4.805809 4.202423 8.590562 5.102894 47 H 2.697424 4.501047 4.416715 9.468502 5.611697 48 H 3.440355 5.716476 5.412507 10.249725 6.538509 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005934 9.042514 8.998184 7.904894 6.702709 27 C 8.678999 9.581277 9.337820 8.132030 7.056850 28 C 10.062197 10.964579 10.698338 9.472401 8.421635 29 C 10.818395 11.820464 11.681094 10.510618 9.378352 30 C 10.293844 11.396458 11.419677 10.343303 9.121412 31 C 8.937352 10.064402 10.147802 9.122062 7.867766 32 H 7.957386 8.391035 8.115279 7.366396 6.878088 33 H 9.046933 10.005312 10.067695 9.182978 8.135515 34 H 5.091749 5.978411 5.818374 4.709300 3.526900 35 H 6.793384 8.061474 8.385722 7.534691 6.162445 36 H 2.942638 4.261985 5.272402 5.281506 4.281306 37 H 1.084397 2.133401 3.385690 3.873405 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239165 9.026514 8.651122 7.392589 6.419250 42 H 11.896396 12.887320 12.719943 11.529821 10.419482 43 H 11.021447 12.176233 12.282807 11.252769 9.998138 44 H 6.996850 8.149200 8.469558 7.717648 6.493482 45 H 5.341719 6.429174 6.724728 6.024362 4.851615 46 H 6.461633 7.448788 7.319169 6.159505 4.928020 47 H 6.817022 7.974604 8.117498 7.145020 5.828647 48 H 7.844131 8.946275 8.938117 7.824728 6.542644 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380730 1.390395 0.000000 31 C 1.394883 2.378962 2.720498 2.394067 1.384311 32 H 5.559809 5.492807 6.270276 7.037676 7.091124 33 H 3.049832 3.543608 3.918405 3.899882 3.445989 34 H 3.196769 3.609145 4.993485 5.876983 5.634933 35 H 2.758459 4.040161 4.998695 5.055752 4.099519 36 H 7.296792 8.316123 9.604954 10.031219 9.209457 37 H 8.304607 9.118384 10.487205 11.129027 10.480146 38 H 10.013837 10.597414 11.981596 12.807353 12.337627 39 H 8.131956 8.174656 9.461974 10.592992 10.567300 40 H 5.898291 6.137640 7.480690 8.486302 8.320379 41 H 2.146036 1.081634 2.145994 3.402901 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752664 3.992905 4.928463 4.987725 4.059045 45 H 3.461357 4.469139 5.690061 6.121649 5.430985 46 H 3.332384 3.678408 4.770634 5.476076 5.248244 47 H 4.010168 4.742995 5.666709 5.989907 5.425464 48 H 2.668745 3.205886 3.956654 4.270880 3.875539 31 32 33 34 35 31 C 0.000000 32 H 6.399875 0.000000 33 H 2.983876 4.162719 0.000000 34 H 4.434771 5.025353 4.939857 0.000000 35 H 2.823877 7.125633 4.717941 3.490888 0.000000 36 H 7.845981 8.835560 8.537885 5.235503 5.212389 37 H 9.101490 8.415134 9.218553 5.622224 6.806282 38 H 10.990931 9.137512 10.837032 6.999130 8.928242 39 H 9.422531 7.414275 9.463185 4.995939 8.072184 40 H 7.124747 6.525127 7.563330 2.752369 5.623858 41 H 3.367021 5.154748 4.126611 3.169562 4.522648 42 H 3.386795 7.796106 4.661881 6.930398 6.063036 43 H 2.135602 7.883676 3.961797 6.556502 4.572218 44 H 2.821673 5.161009 2.696183 3.633693 2.562632 45 H 4.113854 4.605386 3.796699 2.539876 3.070306 46 H 4.258913 7.389843 6.180181 2.647842 3.061402 47 H 4.432641 8.586485 6.758202 3.889005 2.512480 48 H 3.076703 7.833358 5.640765 3.742867 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726906 2.457379 0.000000 39 H 6.291865 4.957346 4.303481 0.000000 40 H 4.747487 4.298106 4.956559 2.472107 0.000000 41 H 8.219256 8.790056 10.064962 7.332728 5.455338 42 H 11.095144 12.212096 13.878715 11.571426 9.507728 43 H 9.719484 11.124054 13.085636 11.529159 9.238624 44 H 5.985798 7.000220 8.945391 8.242350 6.075948 45 H 4.836408 5.447396 7.241176 6.598922 4.561330 46 H 5.816667 6.899120 8.475727 6.380758 4.040677 47 H 5.393014 7.007432 8.908423 7.556032 5.157837 48 H 6.714293 8.125840 9.936774 8.085761 5.700218 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518488 0.000000 44 H 4.475717 5.984676 4.538837 0.000000 45 H 4.538501 7.176815 6.087542 1.771949 0.000000 46 H 3.518031 6.435946 6.082670 4.762073 4.411338 47 H 4.911878 6.909353 6.005882 4.906861 4.853028 48 H 3.563912 5.172108 4.573719 4.424104 4.756265 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319093 0.0729730 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4757654490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4333091889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000062 0.000019 -0.000025 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3662 3474. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000350 0.000001809 0.000000997 2 9 0.000000412 0.000001729 0.000001291 3 9 -0.000001822 -0.000000428 -0.000000519 4 8 -0.000000768 -0.000000035 -0.000000034 5 7 0.000001930 -0.000000435 0.000000452 6 7 0.000001172 -0.000001059 -0.000000253 7 7 0.000002289 -0.000001109 -0.000000249 8 7 -0.000000152 0.000000041 0.000000181 9 7 -0.000000299 -0.000003070 -0.000002057 10 6 0.000001901 -0.000001925 -0.000001178 11 6 0.000002447 -0.000000145 0.000000152 12 6 0.000000772 0.000000285 0.000000535 13 6 0.000000399 -0.000000201 -0.000000372 14 6 -0.000000691 0.000001251 0.000000972 15 6 -0.000001393 0.000001011 0.000000366 16 6 -0.000000997 0.000001527 0.000000663 17 6 0.000000354 0.000001296 0.000000675 18 6 -0.000000066 0.000000428 0.000000249 19 6 0.000000321 -0.000002613 -0.000001303 20 6 0.000000262 -0.000000396 -0.000000248 21 6 0.000000515 -0.000000550 0.000000122 22 6 0.000000315 -0.000000898 -0.000000619 23 6 -0.000000125 -0.000001680 -0.000001393 24 6 -0.000000457 -0.000001846 -0.000001182 25 6 -0.000000797 -0.000000848 -0.000000699 26 6 -0.000000852 0.000000709 0.000000279 27 6 -0.000001072 -0.000000012 0.000000017 28 6 -0.000000607 -0.000000006 -0.000000672 29 6 -0.000000801 0.000000721 0.000000488 30 6 -0.000000465 0.000001452 0.000000837 31 6 0.000000103 0.000001194 0.000000883 32 1 0.000002163 -0.000002416 -0.000001089 33 1 0.000001571 -0.000000101 0.000000388 34 1 -0.000000112 -0.000000537 -0.000000144 35 1 -0.000000302 0.000001956 0.000001056 36 1 0.000000373 0.000001662 0.000000910 37 1 0.000000925 0.000000160 0.000000285 38 1 0.000000821 -0.000001188 -0.000000466 39 1 -0.000000988 -0.000002182 -0.000001649 40 1 -0.000000958 -0.000000940 -0.000000748 41 1 -0.000001034 -0.000000657 -0.000000725 42 1 -0.000001031 0.000000793 0.000000190 43 1 -0.000000016 0.000001884 0.000001026 44 1 0.000001429 0.000001012 0.000000859 45 1 0.000001351 0.000000077 0.000000470 46 1 -0.000002290 0.000000868 0.000000005 47 1 -0.000002101 0.000001860 0.000000764 48 1 -0.000001977 0.000001552 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003070 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 0.000000652 RMS 0.000000150 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 DE= -4.14D-10 DEPred=-4.31D-10 R= 9.60D-01 Trust test= 9.60D-01 RLast= 2.32D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00266 0.00283 0.00477 0.00543 Eigenvalues --- 0.00662 0.00815 0.00899 0.01096 0.01452 Eigenvalues --- 0.01647 0.01718 0.01873 0.01973 0.02006 Eigenvalues --- 0.02050 0.02110 0.02125 0.02157 0.02198 Eigenvalues --- 0.02207 0.02222 0.02242 0.02258 0.02267 Eigenvalues --- 0.02306 0.02344 0.02379 0.02473 0.02557 Eigenvalues --- 0.02645 0.02952 0.03545 0.04154 0.04349 Eigenvalues --- 0.04790 0.05148 0.05232 0.05416 0.05578 Eigenvalues --- 0.05771 0.05938 0.06278 0.06503 0.07403 Eigenvalues --- 0.08159 0.08579 0.08960 0.09447 0.11642 Eigenvalues --- 0.12389 0.12993 0.14456 0.14646 0.14972 Eigenvalues --- 0.15240 0.15747 0.15790 0.15837 0.15956 Eigenvalues --- 0.15985 0.16009 0.16142 0.16211 0.17381 Eigenvalues --- 0.17762 0.18373 0.19239 0.20028 0.21115 Eigenvalues --- 0.21650 0.21859 0.22389 0.22432 0.22859 Eigenvalues --- 0.22936 0.23657 0.24149 0.24527 0.24720 Eigenvalues --- 0.24964 0.25114 0.25348 0.26032 0.26684 Eigenvalues --- 0.28021 0.28761 0.29465 0.30392 0.31891 Eigenvalues --- 0.32440 0.33481 0.34079 0.34357 0.34469 Eigenvalues --- 0.34529 0.34692 0.34749 0.35249 0.35474 Eigenvalues --- 0.35502 0.35544 0.35592 0.35614 0.35626 Eigenvalues --- 0.35879 0.36114 0.36565 0.37009 0.37036 Eigenvalues --- 0.38514 0.39107 0.39957 0.41495 0.42226 Eigenvalues --- 0.42538 0.43016 0.44671 0.45393 0.45766 Eigenvalues --- 0.46059 0.46313 0.46923 0.47176 0.47430 Eigenvalues --- 0.48025 0.49006 0.49561 0.50221 0.51386 Eigenvalues --- 0.52197 0.53441 0.53844 0.55434 0.59163 Eigenvalues --- 0.62561 0.65194 1.27065 Eigenvalue 1 is 1.76D-07 Eigenvector: D31 D34 D37 D30 D56 1 0.25774 0.23631 0.22500 0.21496 0.20826 D33 D59 D36 D62 D32 1 0.19352 0.18549 0.18221 0.17487 0.16667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 93 92 91 90 89 RFO step: Lambda=-1.29981291D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.69017 0.13223 0.00288 0.00415 0.17058 Iteration 1 RMS(Cart)= 0.00028277 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 3.27538 0.00000 0.00000 -0.00001 -0.00001 3.27537 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 -0.00001 -0.00001 2.55984 R4 2.54148 0.00000 0.00000 -0.00001 -0.00001 2.54147 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00001 0.00001 1.84112 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00001 0.00001 2.54013 R9 2.73569 0.00000 0.00000 -0.00005 -0.00005 2.73564 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 -0.00003 -0.00003 2.56893 R12 2.49731 0.00000 0.00000 -0.00001 -0.00001 2.49730 R13 2.46223 0.00000 0.00000 -0.00002 -0.00002 2.46220 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19182 0.00000 0.00000 -0.00001 -0.00001 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00003 0.00003 2.06053 R20 2.06039 0.00000 0.00000 0.00002 0.00002 2.06041 R21 2.95522 0.00000 0.00000 -0.00008 -0.00008 2.95514 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00002 0.00002 2.90172 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 0.00000 -0.00001 -0.00001 2.06423 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58135 0.00000 0.00000 0.00002 0.00002 2.58137 R30 2.04049 0.00000 0.00000 0.00001 0.00001 2.04050 R31 2.78673 0.00000 0.00000 -0.00001 -0.00001 2.78672 R32 2.71258 0.00000 0.00000 -0.00001 -0.00001 2.71257 R33 2.64609 0.00000 0.00000 -0.00001 -0.00001 2.64608 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 -0.00002 -0.00002 2.61838 R36 2.04921 0.00000 0.00000 0.00001 0.00001 2.04922 R37 2.64503 0.00000 0.00000 -0.00002 -0.00002 2.64501 R38 2.04820 0.00000 0.00000 0.00001 0.00001 2.04821 R39 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R40 2.61939 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 0.00002 0.00002 2.04766 R43 2.63380 0.00000 0.00000 -0.00001 -0.00001 2.63380 R44 2.63595 0.00000 0.00000 -0.00002 -0.00002 2.63593 R45 2.61785 0.00000 0.00000 0.00002 0.00002 2.61787 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04399 R47 2.61717 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62746 0.00000 0.00000 0.00002 0.00002 2.62749 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 -0.00001 -0.00001 2.61595 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56333 0.00000 0.00000 -0.00002 -0.00002 1.56331 A2 1.86062 0.00000 0.00000 -0.00001 -0.00001 1.86061 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00006 0.00006 2.11305 A5 2.25552 0.00000 0.00000 -0.00006 -0.00006 2.25545 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00003 0.00003 1.78575 A8 1.95766 0.00000 0.00000 -0.00004 -0.00004 1.95763 A9 2.00893 0.00000 0.00000 -0.00001 -0.00001 2.00891 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15147 0.00000 0.00000 0.00002 0.00002 2.15148 A12 1.92894 0.00000 0.00000 -0.00003 -0.00003 1.92891 A13 2.14437 0.00000 0.00000 0.00004 0.00004 2.14441 A14 2.20985 0.00000 0.00000 -0.00002 -0.00002 2.20983 A15 1.95449 0.00000 0.00000 0.00004 0.00004 1.95453 A16 1.90063 0.00000 0.00000 -0.00002 -0.00002 1.90061 A17 1.86029 0.00000 0.00000 0.00002 0.00001 1.86031 A18 1.93134 0.00000 0.00000 -0.00004 -0.00004 1.93130 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89708 0.00000 0.00000 0.00002 0.00002 1.89710 A21 1.91353 0.00000 0.00000 0.00001 0.00001 1.91355 A22 1.92945 0.00000 0.00000 0.00006 0.00006 1.92951 A23 1.86964 0.00000 0.00000 0.00008 0.00008 1.86972 A24 1.91501 0.00000 0.00000 -0.00005 -0.00005 1.91496 A25 1.90810 0.00000 0.00000 -0.00006 -0.00006 1.90803 A26 1.92754 0.00000 0.00000 -0.00004 -0.00004 1.92750 A27 1.94413 0.00000 0.00000 -0.00001 -0.00001 1.94412 A28 1.92663 0.00000 0.00000 0.00006 0.00006 1.92669 A29 1.88490 0.00000 0.00000 -0.00004 -0.00004 1.88486 A30 1.91483 0.00000 0.00000 -0.00006 -0.00006 1.91478 A31 1.90222 0.00000 0.00000 0.00002 0.00002 1.90224 A32 1.88995 0.00000 0.00000 0.00003 0.00003 1.88998 A33 1.92286 0.00000 0.00000 -0.00011 -0.00011 1.92275 A34 1.92530 0.00000 0.00000 0.00004 0.00004 1.92534 A35 1.92877 0.00000 0.00000 0.00005 0.00005 1.92882 A36 1.89866 0.00000 0.00000 0.00001 0.00001 1.89867 A37 1.89668 0.00000 0.00000 -0.00001 -0.00001 1.89666 A38 1.89083 0.00000 0.00000 0.00003 0.00003 1.89085 A39 1.98478 0.00000 0.00000 0.00005 0.00005 1.98483 A40 2.14640 0.00000 0.00000 -0.00003 -0.00003 2.14637 A41 2.15192 0.00000 0.00000 -0.00002 -0.00002 2.15190 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00001 0.00001 2.10974 A44 2.24729 0.00000 0.00000 0.00000 -0.00001 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11336 0.00000 0.00000 -0.00004 -0.00004 2.11333 A49 2.09043 0.00000 0.00000 0.00002 0.00002 2.09045 A50 2.07939 0.00000 0.00000 0.00001 0.00001 2.07941 A51 2.10630 0.00000 0.00000 -0.00001 -0.00001 2.10629 A52 2.10029 0.00000 0.00000 -0.00001 -0.00001 2.10028 A53 2.07645 0.00000 0.00000 0.00002 0.00002 2.07646 A54 2.08794 0.00000 0.00000 0.00001 0.00001 2.08795 A55 2.09921 0.00000 0.00000 -0.00001 -0.00001 2.09920 A56 2.09600 0.00000 0.00000 -0.00001 -0.00001 2.09599 A57 2.09185 0.00000 0.00000 -0.00004 -0.00004 2.09181 A58 2.09285 0.00000 0.00000 0.00005 0.00005 2.09290 A59 2.09848 0.00000 0.00000 -0.00001 -0.00001 2.09847 A60 2.08788 0.00000 0.00000 0.00002 0.00002 2.08790 A61 2.09572 0.00000 0.00000 -0.00001 -0.00001 2.09571 A62 2.09958 0.00000 0.00000 -0.00001 -0.00001 2.09957 A63 2.10633 0.00000 0.00000 -0.00002 -0.00002 2.10631 A64 2.08526 0.00000 0.00000 0.00001 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00002 0.00002 2.09159 A66 2.09925 0.00000 0.00000 0.00002 0.00002 2.09927 A67 2.13976 0.00000 0.00000 -0.00005 -0.00005 2.13971 A68 2.04377 0.00000 0.00000 0.00002 0.00002 2.04379 A69 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09302 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08885 A71 2.10130 0.00000 0.00000 0.00001 0.00001 2.10131 A72 2.06890 0.00000 0.00000 0.00001 0.00001 2.06891 A73 2.07604 0.00000 0.00000 -0.00001 -0.00001 2.07602 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 -0.00001 -0.00001 2.06200 A76 2.10256 0.00000 0.00000 -0.00001 -0.00001 2.10255 A77 2.11863 0.00000 0.00000 0.00002 0.00002 2.11864 A78 2.08163 0.00000 0.00000 0.00001 0.00001 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 -0.00001 -0.00001 2.08326 A81 2.08377 0.00000 0.00000 -0.00001 -0.00001 2.08376 A82 2.05169 0.00000 0.00000 0.00002 0.00002 2.05171 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14767 A84 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 A85 3.14188 0.00000 0.00000 0.00002 0.00002 3.14191 D1 0.00025 0.00000 0.00000 -0.00007 -0.00007 0.00018 D2 3.12761 0.00000 0.00001 0.00003 0.00004 3.12764 D3 0.00807 0.00000 0.00000 0.00012 0.00012 0.00819 D4 -3.11309 0.00000 0.00000 -0.00007 -0.00007 -3.11317 D5 1.26448 0.00000 0.00000 0.00003 0.00003 1.26451 D6 -0.84895 0.00000 0.00000 0.00004 0.00004 -0.84892 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 -0.00008 -0.00009 0.00499 D9 3.08668 0.00000 0.00000 -0.00014 -0.00014 3.08654 D10 -0.00608 0.00000 0.00000 0.00007 0.00008 -0.00601 D11 -3.14014 0.00000 0.00000 -0.00002 -0.00002 -3.14016 D12 -3.08132 0.00000 0.00000 0.00013 0.00013 -3.08119 D13 0.06781 0.00000 0.00000 0.00003 0.00003 0.06784 D14 -1.58259 0.00000 0.00000 0.00008 0.00008 -1.58251 D15 2.55897 0.00000 0.00000 0.00012 0.00012 2.55909 D16 0.51527 0.00000 0.00000 0.00010 0.00010 0.51537 D17 1.48601 0.00000 0.00000 0.00002 0.00002 1.48603 D18 -0.65561 0.00000 0.00000 0.00006 0.00006 -0.65556 D19 -2.69931 0.00000 0.00000 0.00004 0.00004 -2.69927 D20 -0.00262 0.00000 0.00000 0.00007 0.00007 -0.00255 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13199 D22 -0.00085 0.00000 0.00000 -0.00003 -0.00003 -0.00088 D23 -3.13534 0.00000 0.00000 0.00005 0.00005 -3.13529 D24 0.00412 0.00000 0.00000 -0.00003 -0.00003 0.00409 D25 3.13782 0.00000 0.00000 0.00007 0.00007 3.13790 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13583 0.00000 -0.00001 -0.00010 -0.00010 -3.13593 D28 0.01515 0.00000 0.00000 0.00009 0.00009 0.01524 D29 -3.13630 0.00000 0.00000 0.00015 0.00015 -3.13615 D30 0.95273 0.00000 0.00000 0.00026 0.00026 0.95298 D31 3.07486 0.00000 0.00000 0.00031 0.00031 3.07517 D32 -1.09202 0.00000 0.00000 0.00020 0.00019 -1.09182 D33 3.07681 0.00000 0.00000 0.00023 0.00023 3.07705 D34 -1.08424 0.00000 0.00000 0.00029 0.00029 -1.08395 D35 1.03207 0.00000 0.00000 0.00017 0.00017 1.03224 D36 -1.11122 0.00000 0.00000 0.00022 0.00022 -1.11100 D37 1.01091 0.00000 0.00000 0.00028 0.00027 1.01119 D38 3.12722 0.00000 0.00000 0.00016 0.00016 3.12738 D39 -1.04233 0.00000 0.00000 -0.00010 -0.00010 -1.04243 D40 1.08946 0.00000 0.00000 -0.00014 -0.00014 1.08932 D41 -3.13060 0.00000 0.00000 -0.00009 -0.00009 -3.13069 D42 3.12829 0.00000 0.00000 -0.00012 -0.00012 3.12817 D43 -1.02310 0.00000 0.00000 -0.00016 -0.00016 -1.02326 D44 1.04002 0.00000 0.00000 -0.00012 -0.00012 1.03991 D45 1.02372 0.00000 0.00000 0.00001 0.00001 1.02373 D46 -3.12767 0.00000 0.00000 -0.00003 -0.00003 -3.12770 D47 -1.06455 0.00000 0.00000 0.00002 0.00002 -1.06453 D48 -0.02879 0.00000 0.00000 0.00006 0.00006 -0.02872 D49 -3.13849 0.00000 0.00000 0.00004 0.00004 -3.13846 D50 2.04345 0.00000 0.00000 0.00009 0.00009 2.04354 D51 -1.06625 0.00000 0.00000 0.00006 0.00006 -1.06619 D52 -2.13104 0.00000 0.00000 -0.00003 -0.00004 -2.13107 D53 1.04244 0.00000 0.00000 -0.00006 -0.00006 1.04238 D54 1.00705 0.00000 0.00000 0.00020 0.00020 1.00725 D55 3.10352 0.00000 0.00000 0.00017 0.00017 3.10368 D56 -1.08916 0.00000 0.00000 0.00025 0.00025 -1.08891 D57 -1.13154 0.00000 0.00000 0.00017 0.00017 -1.13137 D58 0.96493 0.00000 0.00000 0.00014 0.00014 0.96506 D59 3.05543 0.00000 0.00000 0.00023 0.00022 3.05566 D60 3.08502 0.00000 0.00000 0.00016 0.00015 3.08517 D61 -1.10170 0.00000 0.00000 0.00013 0.00012 -1.10158 D62 0.98880 0.00000 0.00000 0.00021 0.00021 0.98901 D63 2.36969 0.00000 0.00000 -0.00006 -0.00007 2.36962 D64 -0.78750 0.00000 0.00000 0.00005 0.00005 -0.78745 D65 -1.76456 0.00000 0.00000 -0.00007 -0.00007 -1.76463 D66 1.36144 0.00000 0.00000 0.00004 0.00004 1.36148 D67 0.30966 0.00000 0.00000 -0.00007 -0.00007 0.30959 D68 -2.84753 0.00000 0.00000 0.00005 0.00005 -2.84748 D69 -0.01466 0.00000 0.00000 -0.00014 -0.00014 -0.01480 D70 3.13764 0.00000 0.00000 -0.00021 -0.00021 3.13743 D71 3.10445 0.00000 0.00000 0.00007 0.00007 3.10452 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00001 -0.00010 -0.00009 2.83187 D74 -0.30742 0.00000 0.00001 0.00002 0.00003 -0.30739 D75 -0.32083 0.00000 0.00001 -0.00003 -0.00001 -0.32084 D76 2.82298 0.00000 0.00001 0.00008 0.00010 2.82308 D77 3.13259 0.00000 0.00000 0.00008 0.00008 3.13267 D78 -0.02753 0.00000 0.00000 -0.00001 -0.00001 -0.02755 D79 -0.01120 0.00000 0.00000 -0.00004 -0.00003 -0.01124 D80 3.11186 0.00000 0.00000 -0.00013 -0.00013 3.11173 D81 -3.13623 0.00000 0.00000 -0.00002 -0.00002 -3.13625 D82 -0.00116 0.00000 0.00000 -0.00003 -0.00003 -0.00118 D83 0.00753 0.00000 0.00000 0.00009 0.00009 0.00762 D84 -3.14058 0.00000 0.00000 0.00008 0.00008 -3.14049 D85 0.00728 0.00000 0.00000 -0.00006 -0.00006 0.00722 D86 3.13921 0.00000 0.00000 -0.00002 -0.00002 3.13919 D87 -3.11603 0.00000 0.00000 0.00003 0.00003 -3.11600 D88 0.01590 0.00000 0.00000 0.00007 0.00007 0.01597 D89 3.13797 0.00000 0.00000 0.00018 0.00018 3.13815 D90 0.00040 0.00000 0.00000 0.00011 0.00010 0.00050 D91 0.00602 0.00000 0.00000 0.00014 0.00014 0.00616 D92 -3.13155 0.00000 0.00000 0.00006 0.00006 -3.13149 D93 -3.14158 0.00000 0.00000 -0.00013 -0.00013 3.14148 D94 0.00318 0.00000 0.00000 -0.00014 -0.00014 0.00304 D95 -0.00401 0.00000 0.00000 -0.00005 -0.00005 -0.00406 D96 3.14075 0.00000 0.00000 -0.00006 -0.00006 3.14069 D97 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00006 D98 -3.13507 0.00000 0.00000 -0.00004 -0.00004 -3.13511 D99 3.13840 0.00000 0.00000 -0.00004 -0.00004 3.13836 D100 0.00335 0.00000 0.00000 -0.00003 -0.00003 0.00332 D101 -3.10966 0.00000 0.00000 0.00001 0.00001 -3.10965 D102 0.02721 0.00000 0.00000 -0.00002 -0.00001 0.02719 D103 0.00176 0.00000 0.00000 0.00003 0.00003 0.00179 D104 3.13862 0.00000 0.00000 0.00001 0.00001 3.13863 D105 -0.02214 0.00000 0.00000 0.00001 0.00001 -0.02212 D106 3.10873 0.00000 0.00000 0.00003 0.00003 3.10876 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 3.13917 0.00000 0.00000 -0.00004 -0.00004 3.13912 D110 -0.00043 0.00000 0.00000 -0.00003 -0.00003 -0.00046 D111 0.00234 0.00000 0.00000 -0.00002 -0.00002 0.00231 D112 -3.13727 0.00000 0.00000 0.00000 -0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00006 0.00006 0.00069 D115 -0.00083 0.00000 0.00000 -0.00001 -0.00001 -0.00084 D116 3.14022 0.00000 0.00000 0.00004 0.00004 3.14026 D117 0.00069 0.00000 0.00000 0.00005 0.00005 0.00074 D118 3.14116 0.00000 0.00000 0.00003 0.00003 3.14119 D119 -3.14036 0.00000 0.00000 -0.00001 -0.00001 -3.14036 D120 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D121 3.13176 0.00000 0.00000 -0.00003 -0.00003 3.13173 D122 0.00071 0.00000 0.00000 -0.00005 -0.00005 0.00067 D123 -0.00873 0.00000 0.00000 -0.00002 -0.00002 -0.00875 D124 -3.13978 0.00000 0.00000 -0.00003 -0.00003 -3.13981 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001782 0.000006 NO RMS Displacement 0.000283 0.000004 NO Predicted change in Energy=-1.751386D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992816 7.927776 6.677281 2 9 0 -2.006766 10.812364 2.835994 3 9 0 2.412047 9.469420 -0.000118 4 8 0 1.073142 8.393315 4.471425 5 7 0 1.117252 11.169892 5.084255 6 7 0 2.152101 10.906945 5.914207 7 7 0 2.699173 12.551333 4.461667 8 7 0 -0.511357 7.357942 6.486191 9 7 0 3.789403 4.281596 11.978893 10 6 0 3.071568 11.759860 5.502301 11 6 0 1.463561 12.145614 4.227022 12 6 0 -0.104701 10.396098 5.145395 13 6 0 -0.064294 9.168942 4.193564 14 6 0 -1.365065 8.319527 4.372263 15 6 0 -1.373788 7.104381 3.433550 16 6 0 -1.499317 7.859224 5.800401 17 6 0 -2.209278 7.235461 8.040484 18 6 0 -0.890959 7.006842 7.765283 19 6 0 2.997589 4.744031 11.268647 20 6 0 0.109638 6.428715 8.681376 21 6 0 -0.108484 6.398311 10.064192 22 6 0 0.832722 5.843565 10.916391 23 6 0 2.017396 5.316043 10.389732 24 6 0 2.251220 5.348721 9.010659 25 6 0 1.300592 5.902353 8.167386 26 6 0 0.062637 9.652338 2.751491 27 6 0 1.188093 9.325364 1.997196 28 6 0 1.313316 9.799645 0.701636 29 6 0 0.352996 10.600298 0.105960 30 6 0 -0.775500 10.932604 0.847106 31 6 0 -0.899091 10.457756 2.141533 32 1 0 4.042795 11.817362 5.973067 33 1 0 0.793786 12.524914 3.468755 34 1 0 0.904695 7.946337 5.320574 35 1 0 -2.219573 8.957267 4.135991 36 1 0 -2.757805 7.021899 8.945715 37 1 0 -1.011650 6.825524 10.485746 38 1 0 0.658107 5.825513 11.985948 39 1 0 3.169956 4.940201 8.605621 40 1 0 1.475468 5.923999 7.098232 41 1 0 1.961389 8.705279 2.430130 42 1 0 0.485439 10.953840 -0.909278 43 1 0 -1.558847 11.555902 0.432866 44 1 0 -0.946197 11.044974 4.900883 45 1 0 -0.209872 10.061416 6.177736 46 1 0 -0.494752 6.482312 3.614837 47 1 0 -2.270531 6.503188 3.599793 48 1 0 -1.364799 7.426806 2.389979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903940 0.000000 3 F 8.727936 5.419681 0.000000 4 O 4.649144 4.244085 4.790132 0.000000 5 N 5.471901 3.865486 5.515338 2.843744 0.000000 6 N 5.993988 5.174988 6.092068 3.092589 1.352358 7 N 7.660611 5.273773 5.430300 4.464660 2.190541 8 N 2.553206 5.243397 7.421377 2.764402 4.375928 9 N 9.348808 12.642749 13.126589 8.980333 10.105694 10 C 7.269264 5.813468 5.996475 4.048461 2.083789 11 C 6.607058 3.969342 5.092186 3.780463 1.344177 12 C 4.096400 3.020671 5.802505 2.419233 1.447641 13 C 4.035540 2.883926 4.879500 1.404480 2.488610 14 C 2.848885 2.997689 5.891226 2.441337 3.846220 15 C 3.717663 3.808789 5.631699 2.953980 5.045640 16 C 1.733250 4.215003 7.178964 2.944312 4.280165 17 C 1.718009 6.318383 9.539314 4.985287 5.940104 18 C 2.539620 6.326524 8.790653 4.077928 5.343388 19 C 8.191570 11.531603 12.233447 7.951289 9.114497 20 C 3.986075 7.606841 9.482369 4.744647 6.036002 21 C 4.704232 8.679526 10.820126 6.054364 7.005011 22 C 6.078547 9.901740 11.610826 6.935172 7.903450 23 C 6.760597 10.171646 11.196217 6.737031 7.951471 24 C 6.292542 9.279457 9.909598 5.591249 7.112563 25 C 4.975550 7.966841 8.981504 4.462819 6.106248 26 C 5.265143 2.373864 3.622781 2.358904 2.976066 27 C 6.429343 3.622413 2.346929 2.646458 3.596837 28 C 7.599671 4.074804 1.344886 4.030726 4.596017 29 C 7.843410 3.614766 2.351558 4.944357 5.068722 30 C 6.923612 2.342253 3.608206 4.795951 4.646745 31 C 5.599776 1.354609 4.065355 3.685107 3.637635 32 H 8.069982 6.888282 6.622017 4.774711 3.125381 33 H 6.765107 3.343098 4.897743 4.260691 2.133203 34 H 4.126934 4.781617 5.735997 0.974279 3.239187 35 H 2.848843 2.275229 6.230699 3.357458 4.114524 36 H 2.453903 7.229134 10.618177 6.047827 6.865333 37 H 4.432199 8.683539 11.343070 6.555637 7.251335 38 H 6.777219 10.756016 12.649907 7.951976 8.741085 39 H 7.115044 9.724677 9.754333 5.780329 7.444640 40 H 4.915067 7.361300 7.989604 3.627604 5.630614 41 H 6.571677 4.511185 2.587105 2.247930 3.719041 42 H 8.877567 4.500907 2.596515 5.987791 6.030614 43 H 7.362899 2.555094 4.506537 5.765351 5.380142 44 H 4.130515 2.332955 6.146543 3.360574 2.075343 45 H 3.542138 3.867815 6.737270 2.709277 2.045893 46 H 4.208117 4.652111 5.517264 2.616098 5.170218 47 H 3.467287 4.384286 6.609420 3.938587 5.954731 48 H 4.613281 3.474630 4.914205 3.348151 5.237403 6 7 8 9 10 6 N 0.000000 7 N 2.261232 0.000000 8 N 4.473991 6.432535 0.000000 9 N 9.129974 11.228795 7.624318 0.000000 10 C 1.320057 1.359421 5.760406 9.918970 0.000000 11 C 2.203402 1.321516 5.650304 11.284672 2.088260 12 C 2.438276 3.601976 3.345668 9.962323 3.475042 13 C 3.300556 4.375980 2.955626 9.967371 4.273088 14 C 4.630634 5.868067 2.474298 10.036645 5.726831 15 C 5.748481 6.878614 3.182247 10.375429 6.761243 16 C 4.757563 6.437035 1.302942 8.885029 6.016379 17 C 6.084610 8.072132 2.305160 7.760191 7.402695 18 C 5.281808 7.385411 1.379654 6.862016 6.588921 19 C 8.207703 10.362335 6.482061 1.159856 9.081744 20 C 5.646541 7.873886 2.463317 5.387431 6.877547 21 C 6.531493 8.782420 3.726297 4.831158 7.724622 22 C 7.238814 9.494275 4.870991 3.508650 8.326305 23 C 7.162867 9.378497 5.079526 2.595288 8.156043 24 C 6.363308 8.530628 4.247557 3.509299 7.354200 25 C 5.554081 7.739335 2.868504 4.832041 6.674535 26 C 3.992826 4.275534 4.420600 11.308342 4.589365 27 C 4.332861 4.331727 5.187481 11.482190 4.664763 28 C 5.394494 4.861093 6.538534 12.796734 5.475425 29 C 6.088229 5.318202 7.208836 13.881693 6.152700 30 C 5.852094 5.268651 6.681860 13.747396 6.095500 31 C 4.872844 4.765878 5.351190 12.525996 5.362497 32 H 2.099297 2.151363 6.394531 9.639602 1.080837 33 H 3.231575 2.148738 6.124207 12.220821 3.147842 34 H 3.267051 5.016360 1.926155 8.129272 4.389912 35 H 5.106351 6.100610 3.316516 10.930727 6.141458 36 H 6.956350 8.969947 3.347942 7.718508 8.263593 37 H 6.896832 9.101902 4.065735 5.634817 8.115113 38 H 8.057233 10.296475 5.827805 3.491238 9.114765 39 H 6.624332 8.678901 4.887691 3.492340 7.493199 40 H 5.166188 7.236746 2.525523 5.645585 6.257141 41 H 4.125832 4.411757 4.937754 10.681267 4.472271 42 H 7.024237 6.024920 8.283541 14.884219 6.960322 43 H 6.651118 5.945827 7.440621 14.657082 6.868880 44 H 3.262717 3.968722 4.036891 10.875082 4.124949 45 H 2.522554 4.196084 2.737664 9.113393 3.756164 46 H 5.645379 6.910232 3.001946 9.651662 6.643318 47 H 6.656520 7.875331 3.486630 10.576747 7.732410 48 H 6.074548 6.860652 4.184741 11.331611 6.938535 11 12 13 14 15 11 C 0.000000 12 C 2.522629 0.000000 13 C 3.346047 1.553553 0.000000 14 C 4.760374 2.549196 1.563792 0.000000 15 C 5.839021 3.921275 2.560236 1.535525 0.000000 16 C 5.443097 2.968116 2.521226 1.506479 2.487474 17 C 7.220930 4.774978 4.810208 3.917108 4.683915 18 C 6.668584 4.355349 4.256198 3.668855 4.359649 19 C 10.330593 8.891810 8.888856 8.909378 9.277334 20 C 7.372740 5.318762 5.261136 4.931365 5.495157 21 C 8.341185 6.338523 6.491735 6.137435 6.787115 22 C 9.212026 7.410042 7.553752 7.333911 7.902610 23 C 9.215680 7.603508 7.587540 7.528073 7.942717 24 C 8.348733 6.779871 6.569634 6.589227 6.879474 25 C 7.384533 5.594732 5.322103 5.229857 5.568337 26 C 3.218105 2.512361 1.526223 2.538035 3.003433 27 C 3.605803 3.567765 2.533175 3.629225 3.682271 28 C 4.237274 4.702502 3.806463 4.778910 4.684905 29 C 4.539218 5.064295 4.351024 5.133711 5.126019 30 C 4.231857 4.383274 3.849038 4.427470 4.658640 31 C 3.574948 3.107739 2.562959 3.124950 3.624882 32 H 3.131912 4.461699 5.200859 6.636443 7.615819 33 H 1.080479 2.854866 3.538954 4.812717 5.837961 34 H 4.375170 2.655353 1.924541 2.488046 3.075912 35 H 4.872301 2.749875 2.166413 1.092118 2.154521 36 H 8.144842 5.732942 5.869220 4.953789 5.683860 37 H 8.579140 6.487750 6.780903 6.303302 7.066991 38 H 10.039589 8.262281 8.510090 8.263263 8.882995 39 H 8.602435 7.243160 6.914396 7.064529 7.216620 40 H 6.852188 5.129345 4.619267 4.608480 4.789724 41 H 3.913126 3.807921 2.725450 3.871173 3.833162 42 H 5.362707 6.108880 5.433881 6.185358 6.093867 43 H 4.886546 5.066321 4.698310 5.102012 5.371628 44 H 2.733574 1.090385 2.190330 2.807660 4.226603 45 H 3.309009 1.090322 2.180514 2.761953 4.198727 46 H 6.023516 4.220482 2.781763 2.169446 1.092034 47 H 6.795132 4.715342 3.510882 2.171558 1.092345 48 H 5.800129 4.242271 2.824760 2.174029 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431275 0.000000 18 C 2.226525 1.366005 0.000000 19 C 7.734876 6.613601 5.702164 0.000000 20 C 3.596541 2.537509 1.474670 4.227576 0.000000 21 C 4.716842 3.034724 2.503509 3.719549 1.400244 22 C 5.972825 4.411573 3.775417 2.453510 2.420856 23 C 6.316408 5.202683 4.266739 1.435433 2.792143 24 C 5.538493 4.939339 3.764786 2.453819 2.420989 25 C 4.155894 3.756656 2.486861 3.720125 1.399862 26 C 3.866628 6.243103 5.748574 10.259014 6.749629 27 C 4.882224 7.240937 6.555061 10.498700 7.364232 28 C 6.137878 8.534776 7.909088 11.834599 8.745756 29 C 6.585682 8.991332 8.551349 12.880035 9.539343 30 C 5.874070 8.213968 7.955256 12.694216 9.079882 31 C 4.527687 6.848167 6.598138 11.451418 7.747273 32 H 6.812611 8.022247 7.120047 8.897619 7.200151 33 H 5.697680 7.609035 7.193583 11.235533 8.050038 34 H 2.452977 4.195245 3.175472 7.072095 3.772304 35 H 2.120077 4.267292 4.329102 9.790041 5.699062 36 H 3.489686 1.079785 2.208793 6.611297 2.940063 37 H 4.822739 2.753483 2.729169 4.584707 2.161133 38 H 6.859406 5.077060 4.648565 2.675312 3.403655 39 H 6.179973 5.875692 4.633379 2.675799 3.403962 40 H 3.778732 4.023075 2.686538 4.593641 2.150948 41 H 4.904184 7.143591 6.283663 9.740871 6.905780 42 H 7.650863 10.059130 9.629188 13.898722 10.611250 43 H 6.517622 8.772977 8.654730 13.585906 9.854430 44 H 3.356199 5.095572 4.951196 9.787938 6.059435 45 H 2.579670 3.931091 3.509217 8.029928 4.423439 46 H 2.771593 4.805537 4.202179 8.590627 5.102742 47 H 2.697458 4.501079 4.416808 9.468846 5.611883 48 H 3.440357 5.716464 5.412465 10.249802 6.538487 21 22 23 24 25 21 C 0.000000 22 C 1.385588 0.000000 23 C 2.407623 1.399680 0.000000 24 C 2.789225 2.426690 1.399137 0.000000 25 C 2.414403 2.789155 2.407570 1.386114 0.000000 26 C 8.005846 9.042421 8.998181 7.904947 6.702748 27 C 8.679008 9.581298 9.337937 8.132195 7.056976 28 C 10.062209 10.964614 10.698487 9.472605 8.421785 29 C 10.818319 11.820408 11.681162 10.510755 9.378443 30 C 10.293657 11.396279 11.419620 10.343324 9.121407 31 C 8.937151 10.064197 10.147704 9.122038 7.867731 32 H 7.958426 8.392096 8.116423 7.367498 6.879102 33 H 9.047052 10.005460 10.068017 9.183385 8.135865 34 H 5.091642 5.978293 5.818325 4.709295 3.526888 35 H 6.793269 8.061356 8.385684 7.534717 6.162483 36 H 2.942576 4.261914 5.272350 5.281484 4.281328 37 H 1.084401 2.133402 3.385686 3.873389 3.401984 38 H 2.146836 1.083867 2.157575 3.408472 3.872997 39 H 3.873201 3.408576 2.157013 1.083983 2.147629 40 H 3.395702 3.872716 3.390762 2.142454 1.083577 41 H 8.239258 9.026623 8.651319 7.392823 6.419435 42 H 11.896329 12.887279 12.720035 11.529982 10.419588 43 H 11.021195 12.175988 12.282693 11.252743 9.998090 44 H 6.996642 8.148959 8.469415 7.717579 6.493431 45 H 5.341643 6.429006 6.724596 6.024277 4.851598 46 H 6.461458 7.448683 7.319172 6.159568 4.928013 47 H 6.817177 7.974828 8.117814 7.145382 5.828964 48 H 7.844085 8.946253 8.938155 7.824796 6.542682 26 27 28 29 30 26 C 0.000000 27 C 1.393745 0.000000 28 C 2.405785 1.385315 0.000000 29 C 2.825202 2.428912 1.384951 0.000000 30 C 2.442997 2.785969 2.380737 1.390406 0.000000 31 C 1.394872 2.378967 2.720507 2.394075 1.384303 32 H 5.559454 5.492443 6.269707 7.036960 7.090432 33 H 3.049711 3.543738 3.918411 3.899593 3.445454 34 H 3.196825 3.609277 4.993628 5.877081 5.634959 35 H 2.758341 4.040066 4.998570 5.055572 4.099276 36 H 7.296748 8.316129 9.604934 10.031116 9.209268 37 H 8.304437 9.118309 10.487119 11.128842 10.479849 38 H 10.013709 10.597406 11.981599 12.807254 12.337398 39 H 8.132066 8.174884 9.462256 10.593214 10.567405 40 H 5.898370 6.137788 7.480867 8.486435 8.320430 41 H 2.146032 1.081631 2.146003 3.402909 3.867493 42 H 3.908184 3.404886 2.147694 1.083163 2.162245 43 H 3.410101 3.868864 3.377276 2.162219 1.083388 44 H 2.752647 3.992951 4.928481 4.987678 4.058925 45 H 3.461324 4.469116 5.690018 6.121575 5.430886 46 H 3.332434 3.678543 4.770802 5.476194 5.248261 47 H 4.010042 4.742898 5.666560 5.989664 5.425138 48 H 2.668569 3.205630 3.956409 4.270669 3.875351 31 32 33 34 35 31 C 0.000000 32 H 6.399330 0.000000 33 H 2.983370 4.162723 0.000000 34 H 4.434769 5.025759 4.940132 0.000000 35 H 2.823651 7.125464 4.717377 3.490883 0.000000 36 H 7.845816 8.836361 8.537803 5.235470 5.212369 37 H 9.101190 8.416064 9.218504 5.622063 6.806085 38 H 10.990680 9.138550 10.837110 6.998993 8.928087 39 H 9.422579 7.415358 9.463691 4.995977 8.072262 40 H 7.124770 6.526017 7.563721 2.752399 5.623959 41 H 3.367018 5.154582 4.126942 3.169742 4.522599 42 H 3.386809 7.795327 4.661601 6.930506 6.062849 43 H 2.135590 7.882930 3.961122 6.556500 4.571936 44 H 2.821535 5.161027 2.696063 3.633662 2.562238 45 H 4.113763 4.605476 3.796674 2.539792 3.070304 46 H 4.258905 7.390084 6.180187 2.647898 3.061374 47 H 4.432378 8.586673 6.757839 3.889194 2.512490 48 H 3.076567 7.833108 5.640386 3.742847 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336518 0.000000 38 H 4.726818 2.457380 0.000000 39 H 6.291858 4.957331 4.303460 0.000000 40 H 4.747545 4.298110 4.956565 2.472118 0.000000 41 H 8.219332 8.790073 10.065050 7.333017 5.455530 42 H 11.095030 12.211914 13.878631 11.571681 9.507875 43 H 9.719223 11.123682 13.085333 11.529224 9.238642 44 H 5.985627 6.999909 8.945094 8.242333 6.075952 45 H 4.836563 5.447274 7.240965 6.598841 4.561349 46 H 5.816427 6.898867 8.475610 6.380918 4.040733 47 H 5.393087 7.007498 8.908634 7.556463 5.158202 48 H 6.714320 8.125742 9.936745 8.085877 5.700280 41 42 43 44 45 41 H 0.000000 42 H 4.287902 0.000000 43 H 4.950472 2.518519 0.000000 44 H 4.475807 5.984636 4.538675 0.000000 45 H 4.538505 7.176744 6.087426 1.771981 0.000000 46 H 3.518201 6.436067 6.082643 4.761891 4.411303 47 H 4.911869 6.909081 6.005484 4.906579 4.853153 48 H 3.563654 5.171891 4.573552 4.423913 4.756273 46 47 48 46 H 0.000000 47 H 1.775965 0.000000 48 H 1.774634 1.771177 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319212 0.0729704 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 3126.4855910294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4431339048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000015 -0.000010 0.000003 Rot= 1.000000 0.000000 0.000002 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3635 726. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738098 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 0.000001735 -0.000010048 0.000002039 2 9 -0.000005579 0.000007433 -0.000002985 3 9 0.000002082 -0.000003839 -0.000001589 4 8 -0.000003544 0.000002860 -0.000008052 5 7 0.000007502 0.000014735 -0.000004816 6 7 0.000001941 -0.000015010 -0.000005673 7 7 0.000007719 0.000016509 -0.000014409 8 7 -0.000000230 -0.000001104 0.000017363 9 7 0.000006994 -0.000007235 0.000004479 10 6 -0.000006712 -0.000002601 0.000012492 11 6 0.000014622 -0.000009779 0.000000456 12 6 -0.000018047 -0.000001428 0.000014740 13 6 0.000007812 0.000020386 0.000003368 14 6 -0.000019964 -0.000016984 -0.000009641 15 6 0.000009721 0.000002678 0.000001972 16 6 -0.000003840 0.000025636 -0.000018225 17 6 0.000011833 0.000009893 0.000008697 18 6 -0.000011421 -0.000004114 -0.000000784 19 6 -0.000000339 0.000003976 -0.000010878 20 6 -0.000001615 0.000005491 -0.000005024 21 6 -0.000003064 0.000009083 -0.000000650 22 6 -0.000006263 -0.000006631 0.000015956 23 6 -0.000002428 -0.000004625 0.000001933 24 6 0.000013863 -0.000007599 -0.000006483 25 6 -0.000006227 -0.000000854 -0.000004910 26 6 0.000007680 -0.000014137 0.000010610 27 6 -0.000002037 0.000005688 -0.000004645 28 6 -0.000005402 0.000003478 0.000003789 29 6 -0.000007692 -0.000003371 0.000006689 30 6 0.000003392 0.000006514 -0.000009245 31 6 0.000001523 -0.000000721 -0.000005525 32 1 0.000003126 -0.000002282 -0.000001912 33 1 0.000000336 -0.000001263 0.000004259 34 1 -0.000000438 -0.000000482 -0.000006273 35 1 0.000001197 -0.000006377 0.000005362 36 1 0.000002008 0.000000498 -0.000003325 37 1 0.000002856 -0.000003898 -0.000000161 38 1 0.000000983 -0.000001811 -0.000003632 39 1 -0.000002097 -0.000002661 -0.000001717 40 1 -0.000001903 -0.000002607 0.000005542 41 1 0.000001557 -0.000002886 0.000001382 42 1 -0.000001913 0.000001984 0.000002557 43 1 0.000001773 0.000001995 0.000000460 44 1 0.000011439 -0.000005815 0.000007747 45 1 -0.000000959 0.000001163 -0.000003124 46 1 -0.000003819 -0.000004920 -0.000005238 47 1 -0.000003225 0.000002593 0.000002103 48 1 -0.000004935 0.000002489 0.000004923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025636 RMS 0.000007542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000027812 RMS 0.000005462 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 DE= 2.18D-08 DEPred=-1.75D-10 R=-1.24D+02 Trust test=-1.24D+02 RLast= 1.22D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00235 0.00343 0.00533 0.00577 Eigenvalues --- 0.00728 0.00798 0.00875 0.01506 0.01575 Eigenvalues --- 0.01611 0.01813 0.01871 0.01930 0.02009 Eigenvalues --- 0.02048 0.02073 0.02124 0.02163 0.02190 Eigenvalues --- 0.02215 0.02221 0.02243 0.02250 0.02259 Eigenvalues --- 0.02297 0.02319 0.02364 0.02406 0.02534 Eigenvalues --- 0.02557 0.03212 0.03369 0.04274 0.04459 Eigenvalues --- 0.04875 0.05086 0.05198 0.05447 0.05507 Eigenvalues --- 0.05594 0.05838 0.06581 0.06858 0.07329 Eigenvalues --- 0.07645 0.08245 0.08568 0.09099 0.11686 Eigenvalues --- 0.12900 0.13264 0.14693 0.14801 0.15135 Eigenvalues --- 0.15274 0.15767 0.15777 0.15833 0.15938 Eigenvalues --- 0.15971 0.16006 0.16134 0.16198 0.17177 Eigenvalues --- 0.17803 0.18319 0.19184 0.20286 0.21294 Eigenvalues --- 0.21754 0.21893 0.22225 0.22522 0.22804 Eigenvalues --- 0.22935 0.23778 0.24122 0.24671 0.24808 Eigenvalues --- 0.24926 0.25068 0.25575 0.26155 0.26815 Eigenvalues --- 0.27962 0.29056 0.29435 0.30329 0.31557 Eigenvalues --- 0.32775 0.33334 0.34103 0.34273 0.34530 Eigenvalues --- 0.34552 0.34725 0.34834 0.35202 0.35453 Eigenvalues --- 0.35486 0.35539 0.35557 0.35618 0.35674 Eigenvalues --- 0.35798 0.36100 0.36569 0.36947 0.37574 Eigenvalues --- 0.38227 0.39295 0.39811 0.41584 0.42252 Eigenvalues --- 0.42642 0.43036 0.44507 0.45035 0.45596 Eigenvalues --- 0.46010 0.46792 0.46996 0.47330 0.47512 Eigenvalues --- 0.48085 0.49113 0.49232 0.50208 0.51026 Eigenvalues --- 0.52092 0.53284 0.53325 0.54796 0.59489 Eigenvalues --- 0.62376 0.65837 1.26546 Eigenvalue 1 is 8.08D-08 Eigenvector: D65 D63 D67 D66 D64 1 0.37577 0.35823 0.35655 0.30313 0.28560 D68 D73 D75 D74 D76 1 0.28391 -0.27776 -0.27298 -0.27140 -0.26662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 94 93 92 91 90 RFO step: Lambda=-1.44886988D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00412 0.83805 0.13871 0.00524 0.01388 Iteration 1 RMS(Cart)= 0.00028404 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 3.27537 0.00000 0.00001 0.00000 0.00001 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55984 0.00000 0.00001 0.00000 0.00001 2.55985 R4 2.54147 0.00000 0.00001 0.00000 0.00001 2.54148 R5 2.65408 -0.00001 0.00000 0.00000 0.00000 2.65408 R6 1.84112 -0.00001 -0.00001 0.00000 -0.00001 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 -0.00001 0.00000 -0.00001 2.54012 R9 2.73564 0.00002 0.00005 0.00000 0.00005 2.73569 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56893 0.00001 0.00003 0.00000 0.00003 2.56897 R12 2.49730 0.00000 0.00001 0.00000 0.00001 2.49731 R13 2.46220 0.00001 0.00002 0.00000 0.00002 2.46223 R14 2.60717 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19181 0.00001 0.00001 0.00000 0.00001 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00001 0.00000 0.00000 0.00000 2.93579 R19 2.06053 -0.00001 -0.00003 0.00000 -0.00003 2.06050 R20 2.06041 0.00000 -0.00001 0.00000 -0.00001 2.06039 R21 2.95514 0.00002 0.00008 0.00000 0.00008 2.95522 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90172 0.00000 -0.00002 0.00000 -0.00002 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06380 -0.00001 -0.00001 0.00000 -0.00001 2.06379 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06423 0.00000 0.00001 0.00000 0.00001 2.06424 R28 2.06411 0.00000 -0.00001 0.00000 -0.00001 2.06410 R29 2.58137 -0.00001 -0.00002 0.00000 -0.00002 2.58135 R30 2.04050 0.00000 -0.00001 0.00000 -0.00001 2.04049 R31 2.78672 0.00001 0.00001 0.00000 0.00001 2.78673 R32 2.71257 0.00000 0.00001 0.00000 0.00001 2.71258 R33 2.64608 0.00001 0.00001 0.00000 0.00001 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61838 0.00001 0.00002 0.00000 0.00002 2.61841 R36 2.04922 0.00000 -0.00001 0.00000 -0.00001 2.04921 R37 2.64501 0.00001 0.00002 0.00000 0.00002 2.64503 R38 2.04821 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64399 0.00001 0.00001 0.00000 0.00001 2.64400 R40 2.61938 0.00001 0.00001 0.00000 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04766 -0.00001 -0.00002 0.00000 -0.00002 2.04765 R43 2.63380 0.00000 0.00001 0.00000 0.00001 2.63380 R44 2.63593 0.00002 0.00002 0.00000 0.00002 2.63595 R45 2.61787 -0.00001 -0.00002 0.00000 -0.00001 2.61785 R46 2.04399 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 -0.00001 2.61717 R48 2.62749 -0.00001 -0.00002 0.00000 -0.00002 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61595 0.00001 0.00001 0.00000 0.00001 2.61597 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56331 0.00001 0.00002 0.00000 0.00002 1.56333 A2 1.86061 0.00000 0.00001 0.00000 0.00001 1.86062 A3 1.91280 0.00000 0.00000 0.00000 -0.00001 1.91279 A4 2.11305 -0.00001 -0.00006 0.00000 -0.00006 2.11300 A5 2.25545 0.00001 0.00006 0.00000 0.00007 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78575 -0.00001 -0.00003 0.00000 -0.00003 1.78572 A8 1.95763 0.00001 0.00004 0.00000 0.00004 1.95766 A9 2.00891 0.00001 0.00001 0.00000 0.00001 2.00893 A10 2.12276 0.00000 0.00000 0.00000 0.00001 2.12277 A11 2.15148 0.00000 -0.00002 0.00000 -0.00002 2.15146 A12 1.92891 0.00001 0.00003 0.00000 0.00003 1.92894 A13 2.14441 -0.00001 -0.00004 0.00000 -0.00004 2.14437 A14 2.20983 0.00000 0.00002 0.00000 0.00002 2.20985 A15 1.95453 0.00000 -0.00004 0.00000 -0.00004 1.95449 A16 1.90061 0.00000 0.00002 0.00000 0.00002 1.90063 A17 1.86031 0.00000 -0.00002 0.00000 -0.00002 1.86029 A18 1.93130 0.00000 0.00004 0.00000 0.00004 1.93134 A19 1.91786 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89710 0.00000 -0.00002 0.00000 -0.00001 1.89709 A21 1.91355 0.00000 -0.00001 0.00000 -0.00001 1.91353 A22 1.92951 0.00000 -0.00006 0.00000 -0.00006 1.92945 A23 1.86972 -0.00001 -0.00008 0.00000 -0.00008 1.86964 A24 1.91496 0.00000 0.00005 0.00000 0.00005 1.91501 A25 1.90803 0.00001 0.00006 0.00000 0.00007 1.90810 A26 1.92750 0.00001 0.00004 0.00000 0.00004 1.92754 A27 1.94412 0.00000 0.00001 0.00000 0.00001 1.94413 A28 1.92669 -0.00001 -0.00006 0.00000 -0.00006 1.92663 A29 1.88486 0.00001 0.00004 0.00000 0.00004 1.88490 A30 1.91478 0.00001 0.00006 0.00000 0.00006 1.91484 A31 1.90224 0.00000 -0.00002 0.00000 -0.00002 1.90222 A32 1.88998 0.00000 -0.00003 0.00000 -0.00003 1.88995 A33 1.92275 0.00001 0.00011 0.00000 0.00011 1.92286 A34 1.92534 0.00000 -0.00004 0.00000 -0.00004 1.92530 A35 1.92882 0.00000 -0.00005 0.00000 -0.00005 1.92877 A36 1.89867 0.00000 -0.00001 0.00000 -0.00001 1.89866 A37 1.89666 0.00000 0.00001 0.00000 0.00001 1.89668 A38 1.89085 0.00000 -0.00002 0.00000 -0.00003 1.89083 A39 1.98483 -0.00002 -0.00005 0.00000 -0.00005 1.98478 A40 2.14637 0.00001 0.00003 0.00000 0.00003 2.14640 A41 2.15190 0.00001 0.00002 0.00000 0.00002 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 -0.00001 0.00000 -0.00001 2.10973 A44 2.24728 0.00000 0.00000 0.00000 0.00001 2.24729 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 2.11333 0.00001 0.00004 0.00000 0.00004 2.11336 A49 2.09045 -0.00001 -0.00002 0.00000 -0.00002 2.09043 A50 2.07941 0.00000 -0.00001 0.00000 -0.00002 2.07939 A51 2.10629 0.00000 0.00001 0.00000 0.00001 2.10630 A52 2.10028 0.00000 0.00001 0.00000 0.00001 2.10029 A53 2.07646 0.00000 -0.00002 0.00000 -0.00002 2.07644 A54 2.08795 0.00000 -0.00001 0.00000 -0.00001 2.08794 A55 2.09920 0.00000 0.00001 0.00000 0.00001 2.09921 A56 2.09599 0.00000 0.00001 0.00000 0.00001 2.09600 A57 2.09181 0.00001 0.00004 0.00000 0.00004 2.09185 A58 2.09290 -0.00001 -0.00005 0.00000 -0.00005 2.09285 A59 2.09847 0.00000 0.00001 0.00000 0.00001 2.09848 A60 2.08790 0.00000 -0.00002 0.00000 -0.00002 2.08788 A61 2.09571 0.00000 0.00001 0.00000 0.00001 2.09572 A62 2.09957 0.00000 0.00001 0.00000 0.00001 2.09958 A63 2.10631 0.00001 0.00002 0.00000 0.00003 2.10633 A64 2.08527 0.00000 -0.00001 0.00000 -0.00001 2.08526 A65 2.09159 0.00000 -0.00002 0.00000 -0.00002 2.09157 A66 2.09927 -0.00002 -0.00002 0.00000 -0.00002 2.09924 A67 2.13971 0.00003 0.00005 0.00000 0.00005 2.13976 A68 2.04379 -0.00001 -0.00002 0.00000 -0.00002 2.04377 A69 2.09302 0.00000 0.00001 0.00000 0.00001 2.09303 A70 2.08885 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10131 0.00000 -0.00001 0.00000 -0.00001 2.10130 A72 2.06891 0.00000 -0.00001 0.00000 -0.00001 2.06890 A73 2.07602 0.00000 0.00001 0.00000 0.00001 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00001 0.00000 0.00001 2.06200 A76 2.10255 0.00000 0.00001 0.00000 0.00001 2.10255 A77 2.11864 0.00000 -0.00002 0.00000 -0.00002 2.11863 A78 2.08164 0.00000 -0.00001 0.00000 -0.00001 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08326 0.00000 0.00001 0.00000 0.00001 2.08327 A81 2.08376 0.00001 0.00001 0.00000 0.00001 2.08377 A82 2.05171 -0.00001 -0.00001 0.00000 -0.00002 2.05169 A83 2.14767 0.00000 0.00001 0.00000 0.00001 2.14768 A84 3.14149 0.00000 0.00001 0.00000 0.00001 3.14150 A85 3.14191 0.00000 -0.00003 0.00000 -0.00002 3.14189 D1 0.00018 0.00000 0.00007 0.00000 0.00007 0.00026 D2 3.12764 0.00000 -0.00003 0.00001 -0.00002 3.12762 D3 0.00819 -0.00001 -0.00012 0.00000 -0.00012 0.00807 D4 -3.11317 0.00000 0.00007 0.00000 0.00007 -3.11310 D5 1.26451 0.00000 -0.00003 0.00000 -0.00003 1.26448 D6 -0.84892 0.00000 -0.00004 0.00000 -0.00004 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00499 0.00001 0.00009 0.00000 0.00009 0.00508 D9 3.08654 0.00001 0.00014 0.00000 0.00013 3.08667 D10 -0.00601 0.00000 -0.00007 0.00000 -0.00008 -0.00608 D11 -3.14016 0.00000 0.00002 0.00000 0.00002 -3.14014 D12 -3.08119 0.00000 -0.00013 0.00000 -0.00012 -3.08132 D13 0.06784 0.00000 -0.00003 0.00001 -0.00003 0.06781 D14 -1.58251 0.00000 -0.00008 0.00001 -0.00007 -1.58259 D15 2.55909 0.00000 -0.00012 0.00000 -0.00011 2.55898 D16 0.51537 0.00000 -0.00010 0.00000 -0.00009 0.51527 D17 1.48603 0.00000 -0.00002 0.00000 -0.00002 1.48601 D18 -0.65556 0.00000 -0.00006 0.00000 -0.00006 -0.65561 D19 -2.69927 0.00000 -0.00004 0.00000 -0.00004 -2.69931 D20 -0.00255 0.00000 -0.00007 0.00000 -0.00007 -0.00262 D21 3.13199 0.00000 0.00001 0.00000 0.00000 3.13199 D22 -0.00088 0.00000 0.00003 0.00000 0.00003 -0.00085 D23 -3.13529 0.00000 -0.00005 0.00000 -0.00005 -3.13534 D24 0.00409 0.00000 0.00003 0.00000 0.00003 0.00412 D25 3.13790 0.00000 -0.00007 0.00000 -0.00007 3.13783 D26 -0.00852 0.00000 0.00000 0.00000 -0.00001 -0.00853 D27 -3.13593 0.00000 0.00010 -0.00001 0.00009 -3.13584 D28 0.01524 0.00000 -0.00009 0.00000 -0.00009 0.01515 D29 -3.13615 0.00000 -0.00015 0.00001 -0.00015 -3.13630 D30 0.95298 0.00000 -0.00026 0.00001 -0.00026 0.95273 D31 3.07517 -0.00001 -0.00032 0.00000 -0.00031 3.07486 D32 -1.09182 0.00001 -0.00020 0.00000 -0.00020 -1.09202 D33 3.07705 0.00000 -0.00024 0.00000 -0.00023 3.07682 D34 -1.08395 -0.00001 -0.00029 0.00000 -0.00029 -1.08424 D35 1.03224 0.00001 -0.00017 0.00000 -0.00017 1.03207 D36 -1.11100 0.00000 -0.00022 0.00001 -0.00022 -1.11122 D37 1.01119 -0.00001 -0.00028 0.00001 -0.00027 1.01091 D38 3.12738 0.00001 -0.00016 0.00001 -0.00016 3.12723 D39 -1.04243 0.00000 0.00010 0.00001 0.00010 -1.04233 D40 1.08932 0.00001 0.00014 0.00001 0.00014 1.08946 D41 -3.13069 0.00000 0.00009 0.00001 0.00010 -3.13059 D42 3.12817 0.00001 0.00012 0.00001 0.00013 3.12830 D43 -1.02326 0.00001 0.00016 0.00001 0.00017 -1.02310 D44 1.03991 0.00000 0.00012 0.00001 0.00012 1.04003 D45 1.02373 -0.00001 -0.00001 0.00001 0.00000 1.02373 D46 -3.12770 0.00000 0.00003 0.00001 0.00003 -3.12767 D47 -1.06453 -0.00001 -0.00002 0.00001 -0.00001 -1.06454 D48 -0.02872 0.00000 -0.00006 0.00000 -0.00006 -0.02879 D49 -3.13846 0.00000 -0.00004 0.00000 -0.00004 -3.13849 D50 2.04354 0.00000 -0.00009 0.00000 -0.00009 2.04345 D51 -1.06619 0.00000 -0.00006 0.00000 -0.00006 -1.06625 D52 -2.13107 0.00000 0.00003 0.00000 0.00004 -2.13104 D53 1.04238 0.00000 0.00006 0.00000 0.00006 1.04244 D54 1.00725 0.00000 -0.00020 0.00000 -0.00020 1.00705 D55 3.10368 0.00000 -0.00017 0.00000 -0.00016 3.10352 D56 -1.08891 -0.00001 -0.00025 0.00000 -0.00025 -1.08916 D57 -1.13137 0.00000 -0.00017 0.00001 -0.00017 -1.13154 D58 0.96506 0.00000 -0.00014 0.00000 -0.00013 0.96493 D59 3.05566 0.00000 -0.00023 0.00000 -0.00022 3.05543 D60 3.08517 0.00000 -0.00016 0.00000 -0.00015 3.08502 D61 -1.10158 0.00000 -0.00013 0.00000 -0.00012 -1.10170 D62 0.98901 0.00000 -0.00021 0.00000 -0.00021 0.98880 D63 2.36962 0.00000 0.00006 -0.00003 0.00004 2.36966 D64 -0.78745 0.00000 -0.00005 -0.00002 -0.00007 -0.78752 D65 -1.76463 0.00000 0.00007 -0.00003 0.00005 -1.76459 D66 1.36148 0.00000 -0.00004 -0.00002 -0.00006 1.36142 D67 0.30959 0.00000 0.00007 -0.00003 0.00004 0.30963 D68 -2.84748 0.00000 -0.00004 -0.00002 -0.00007 -2.84755 D69 -0.01480 0.00001 0.00014 0.00000 0.00014 -0.01466 D70 3.13743 0.00001 0.00021 0.00000 0.00020 3.13763 D71 3.10452 0.00000 -0.00007 0.00000 -0.00006 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83187 0.00000 0.00010 0.00003 0.00012 2.83200 D74 -0.30739 0.00000 -0.00002 0.00003 0.00001 -0.30738 D75 -0.32084 0.00000 0.00003 0.00003 0.00006 -0.32078 D76 2.82308 0.00000 -0.00008 0.00003 -0.00005 2.82303 D77 3.13267 0.00000 -0.00008 0.00000 -0.00007 3.13260 D78 -0.02755 0.00000 0.00001 0.00000 0.00002 -0.02753 D79 -0.01124 0.00000 0.00004 0.00000 0.00004 -0.01120 D80 3.11173 0.00000 0.00013 0.00000 0.00013 3.11186 D81 -3.13625 0.00000 0.00002 0.00000 0.00001 -3.13624 D82 -0.00118 0.00000 0.00003 0.00000 0.00003 -0.00116 D83 0.00762 0.00000 -0.00009 0.00000 -0.00009 0.00753 D84 -3.14049 0.00000 -0.00008 0.00000 -0.00008 -3.14058 D85 0.00722 0.00000 0.00006 0.00000 0.00006 0.00728 D86 3.13919 0.00000 0.00002 0.00000 0.00002 3.13921 D87 -3.11600 0.00000 -0.00003 0.00000 -0.00003 -3.11603 D88 0.01597 0.00000 -0.00007 0.00000 -0.00007 0.01590 D89 3.13815 0.00000 -0.00018 0.00000 -0.00018 3.13797 D90 0.00050 0.00000 -0.00011 0.00000 -0.00011 0.00040 D91 0.00616 0.00000 -0.00014 0.00000 -0.00014 0.00602 D92 -3.13149 0.00000 -0.00006 0.00000 -0.00006 -3.13155 D93 3.14148 0.00000 0.00013 0.00000 0.00013 -3.14158 D94 0.00304 0.00000 0.00014 0.00000 0.00014 0.00318 D95 -0.00406 0.00000 0.00005 0.00000 0.00005 -0.00401 D96 3.14069 0.00000 0.00006 0.00000 0.00006 3.14075 D97 -0.00006 0.00000 0.00005 0.00000 0.00005 -0.00001 D98 -3.13511 0.00000 0.00004 0.00000 0.00004 -3.13507 D99 3.13836 0.00000 0.00004 0.00000 0.00004 3.13840 D100 0.00332 0.00000 0.00003 0.00000 0.00003 0.00335 D101 -3.10965 0.00000 -0.00001 0.00000 -0.00001 -3.10966 D102 0.02719 0.00000 0.00002 0.00000 0.00001 0.02721 D103 0.00179 0.00000 -0.00003 0.00000 -0.00003 0.00176 D104 3.13863 0.00000 -0.00001 0.00000 -0.00001 3.13862 D105 -0.02212 0.00000 -0.00002 0.00000 -0.00001 -0.02214 D106 3.10876 0.00000 -0.00003 0.00000 -0.00003 3.10872 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13912 0.00000 0.00004 0.00000 0.00004 3.13917 D110 -0.00046 0.00000 0.00003 0.00000 0.00003 -0.00043 D111 0.00231 0.00000 0.00002 0.00000 0.00002 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00069 0.00000 -0.00006 0.00000 -0.00006 0.00063 D115 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14026 0.00000 -0.00004 0.00000 -0.00004 3.14022 D117 0.00074 0.00000 -0.00005 0.00000 -0.00005 0.00069 D118 3.14119 0.00000 -0.00003 0.00000 -0.00003 3.14116 D119 -3.14036 0.00000 0.00001 0.00000 0.00001 -3.14036 D120 0.00009 0.00000 0.00002 0.00000 0.00002 0.00011 D121 3.13173 0.00000 0.00003 0.00000 0.00003 3.13176 D122 0.00067 0.00000 0.00005 0.00000 0.00005 0.00071 D123 -0.00875 0.00000 0.00002 0.00000 0.00002 -0.00873 D124 -3.13981 0.00000 0.00003 0.00000 0.00003 -3.13978 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001774 0.000006 NO RMS Displacement 0.000284 0.000004 NO Predicted change in Energy=-2.193831D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927747 6.677292 2 9 0 -2.006957 10.812358 2.835640 3 9 0 2.412112 9.469340 -0.000044 4 8 0 1.072984 8.393433 4.471296 5 7 0 1.117229 11.169765 5.084399 6 7 0 2.151833 10.906625 5.914596 7 7 0 2.699515 12.551021 4.462257 8 7 0 -0.511400 7.358178 6.486238 9 7 0 3.789813 4.281822 11.978538 10 6 0 3.071506 11.759462 5.502994 11 6 0 1.463919 12.145436 4.227269 12 6 0 -0.104885 10.396161 5.145336 13 6 0 -0.064477 9.169033 4.193470 14 6 0 -1.365203 8.319473 4.372192 15 6 0 -1.373788 7.104272 3.433563 16 6 0 -1.499399 7.859334 5.800388 17 6 0 -2.209262 7.235689 8.040569 18 6 0 -0.890955 7.007096 7.765343 19 6 0 2.997855 4.744179 11.268394 20 6 0 0.109674 6.428943 8.681395 21 6 0 -0.108405 6.398394 10.064221 22 6 0 0.832818 5.843536 10.916349 23 6 0 2.017507 5.316113 10.389596 24 6 0 2.251276 5.348883 9.010508 25 6 0 1.300589 5.902568 8.167326 26 6 0 0.062497 9.652371 2.751389 27 6 0 1.188025 9.325412 1.997186 28 6 0 1.313323 9.799609 0.701612 29 6 0 0.353027 10.600199 0.105820 30 6 0 -0.775516 10.932541 0.846858 31 6 0 -0.899206 10.457736 2.141299 32 1 0 4.042623 11.816811 5.974006 33 1 0 0.794359 12.524850 3.468873 34 1 0 0.904586 7.946452 5.320448 35 1 0 -2.219792 8.957077 4.135873 36 1 0 -2.757779 7.022088 8.945791 37 1 0 -1.011581 6.825501 10.485849 38 1 0 0.658228 5.825360 11.985902 39 1 0 3.169989 4.940393 8.605394 40 1 0 1.475405 5.924249 7.098172 41 1 0 1.961317 8.705376 2.430208 42 1 0 0.485542 10.953714 -0.909416 43 1 0 -1.558827 11.555819 0.432523 44 1 0 -0.946237 11.045166 4.900750 45 1 0 -0.210244 10.061469 6.177647 46 1 0 -0.494631 6.482330 3.614689 47 1 0 -2.270410 6.502938 3.599969 48 1 0 -1.365062 7.426683 2.389990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904218 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649158 4.244126 4.789961 0.000000 5 N 5.471848 3.865901 5.515408 2.843567 0.000000 6 N 5.993636 5.175364 6.092331 3.092437 1.352359 7 N 7.660587 5.274439 5.430606 4.464440 2.190561 8 N 2.553183 5.243560 7.421306 2.764419 4.375588 9 N 9.348857 12.642905 13.126112 8.980266 10.105227 10 C 7.268975 5.813997 5.996906 4.048289 2.083786 11 C 6.607173 3.969976 5.092223 3.780200 1.344173 12 C 4.096410 3.020893 5.802517 2.419220 1.447666 13 C 4.035568 2.883999 4.879471 1.404478 2.488596 14 C 2.848917 2.997885 5.891243 2.441321 3.846280 15 C 3.717715 3.808978 5.631717 2.953898 5.045656 16 C 1.733257 4.215175 7.178931 2.944299 4.279992 17 C 1.718008 6.318606 9.539275 4.985300 5.939818 18 C 2.539609 6.326726 8.790571 4.077957 5.343040 19 C 8.191608 11.531795 12.233067 7.951272 9.114094 20 C 3.986074 7.607057 9.482226 4.744694 6.035639 21 C 4.704308 8.679861 10.820035 6.054475 7.004769 22 C 6.078622 9.902090 11.610696 6.935298 7.903243 23 C 6.760620 10.171887 11.195964 6.737083 7.951154 24 C 6.292518 9.279607 9.909292 5.591251 7.112176 25 C 4.975497 7.966980 8.981273 4.462829 6.105851 26 C 5.265214 2.373881 3.622785 2.358832 2.976219 27 C 6.429384 3.622420 2.346920 2.646326 3.596878 28 C 7.599747 4.074800 1.344892 4.030585 4.596151 29 C 7.843561 3.614754 2.351570 4.944243 5.068989 30 C 6.923838 2.342252 3.608209 4.795892 4.647097 31 C 5.599967 1.354613 4.065354 3.685074 3.637971 32 H 8.069571 6.888809 6.622571 4.774559 3.125380 33 H 6.765399 3.343797 4.897616 4.260410 2.133173 34 H 4.126954 4.781712 5.735805 0.974273 3.238932 35 H 2.848864 2.275516 6.230791 3.357465 4.114777 36 H 2.453892 7.229373 10.618135 6.047845 6.865075 37 H 4.432343 8.683980 11.343082 6.555811 7.251215 38 H 6.777322 10.756425 12.649807 7.952127 8.740944 39 H 7.114986 9.724753 9.753938 5.780284 7.444213 40 H 4.914964 7.361361 7.989352 3.627573 5.630187 41 H 6.571657 4.511203 2.587079 2.247774 3.718929 42 H 8.877734 4.500886 2.596536 5.987670 6.030881 43 H 7.363193 2.555098 4.506536 5.765311 5.380545 44 H 4.130765 2.333240 6.146504 3.360561 2.075365 45 H 3.541974 3.867948 6.737301 2.709363 2.045896 46 H 4.208338 4.652224 5.517035 2.616009 5.170124 47 H 3.467273 4.384599 6.609512 3.938459 5.954737 48 H 4.613227 3.474684 4.914444 3.348209 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473372 6.432113 0.000000 9 N 9.129205 11.227773 7.624287 0.000000 10 C 1.320055 1.359439 5.759798 9.917849 0.000000 11 C 2.203395 1.321520 5.650015 11.283988 2.088249 12 C 2.438260 3.602038 3.345537 9.962252 3.475049 13 C 3.300535 4.376041 2.955625 9.967329 4.273121 14 C 4.630541 5.868223 2.474320 10.036599 5.726833 15 C 5.748340 6.878741 3.182296 10.375239 6.761210 16 C 4.757155 6.436878 1.302954 8.885037 6.016029 17 C 6.083970 8.071751 2.305144 7.760273 7.402048 18 C 5.281113 7.384914 1.379649 6.862049 6.588194 19 C 8.206988 10.361433 6.482043 1.159860 9.080719 20 C 5.645815 7.873261 2.463316 5.387458 6.876708 21 C 6.530866 8.781870 3.726333 4.831209 7.723838 22 C 7.238246 9.493693 4.871032 3.508705 8.325522 23 C 7.162227 9.377759 5.079528 2.595296 8.155154 24 C 6.362630 8.529847 4.247538 3.509262 7.353295 25 C 5.553377 7.738633 2.868476 4.832018 6.673680 26 C 3.993038 4.275874 4.420608 11.308225 4.589694 27 C 4.333043 4.331943 5.187450 11.481920 4.665060 28 C 5.394793 4.861506 6.538509 12.796407 5.475901 29 C 6.088635 5.318858 7.208860 13.881456 6.153332 30 C 5.852522 5.269386 6.681949 13.747312 6.096144 31 C 4.873204 4.766496 5.351276 12.525977 5.363025 32 H 2.099299 2.151369 6.393818 9.638173 1.080838 33 H 3.231555 2.148748 6.124050 12.220256 3.147835 34 H 3.266690 5.016006 1.926174 8.129220 4.389522 35 H 5.106436 6.101027 3.316519 10.930725 6.141678 36 H 6.955722 8.969573 3.347922 7.718651 8.262937 37 H 6.896312 9.101509 4.065810 5.634874 8.114457 38 H 8.056729 10.295951 5.827853 3.491330 9.114032 39 H 6.623667 8.678052 4.887651 3.492277 7.492282 40 H 5.165508 7.236062 2.525472 5.645532 6.256343 41 H 4.125865 4.411705 4.937677 10.680910 4.472357 42 H 7.024663 6.025607 8.283566 14.883942 6.960994 43 H 6.651584 5.946651 7.440750 14.657061 6.869580 44 H 3.262685 3.968801 4.036921 10.875112 4.124945 45 H 2.522477 4.196084 2.737464 9.113458 3.756090 46 H 5.645151 6.910133 3.002197 9.651563 6.643127 47 H 6.656289 7.875467 3.486560 10.576392 7.732309 48 H 6.074651 6.861043 4.184815 11.331511 6.938796 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346060 1.553552 0.000000 14 C 4.760560 2.549272 1.563836 0.000000 15 C 5.839168 3.921328 2.560271 1.535516 0.000000 16 C 5.443035 2.968039 2.521210 1.506480 2.487520 17 C 7.220744 4.774868 4.810207 3.917144 4.683993 18 C 6.668279 4.355239 4.256209 3.668886 4.359689 19 C 10.330006 8.891780 8.888856 8.909356 9.277170 20 C 7.372348 5.318700 5.261168 4.931389 5.495131 21 C 8.340906 6.338580 6.491848 6.137531 6.787127 22 C 9.211733 7.410147 7.553884 7.334000 7.902573 23 C 9.215226 7.603532 7.587596 7.528084 7.942593 24 C 8.348200 6.779828 6.569635 6.589180 6.879301 25 C 7.384045 5.594654 5.322097 5.229810 5.568203 26 C 3.218319 2.512414 1.526217 2.538099 3.003512 27 C 3.605818 3.567768 2.533156 3.629261 3.682326 28 C 4.237433 4.702539 3.806447 4.778960 4.684972 29 C 4.539623 5.064388 4.351026 5.133805 5.126136 30 C 4.232418 4.383419 3.849072 4.427622 4.658821 31 C 3.575468 3.107889 2.562994 3.125093 3.625037 32 H 3.131900 4.461700 5.200894 6.636397 7.615732 33 H 1.080477 2.854905 3.538947 4.812991 5.838216 34 H 4.374856 2.655329 1.924542 2.488026 3.075807 35 H 4.872752 2.750056 2.166477 1.092111 2.154495 36 H 8.144685 5.732860 5.869225 4.953816 5.683911 37 H 8.579023 6.487896 6.781089 6.303476 7.067081 38 H 10.039368 8.262440 8.510256 8.263381 8.882973 39 H 8.601820 7.243080 6.914350 7.064429 7.216379 40 H 6.851670 5.129218 4.619215 4.608375 4.789542 41 H 3.912908 3.807869 2.725420 3.871171 3.833169 42 H 5.363111 6.108968 5.433881 6.185456 6.093995 43 H 4.887202 5.066494 4.698357 5.102197 5.371848 44 H 2.733683 1.090367 2.190347 2.807901 4.226828 45 H 3.309035 1.090314 2.180515 2.761910 4.198671 46 H 6.023450 4.220528 2.781797 2.169517 1.092033 47 H 6.795329 4.715383 3.510903 2.171526 1.092348 48 H 5.800462 4.242378 2.824862 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734893 6.613664 5.702193 0.000000 20 C 3.596572 2.537511 1.474676 4.227598 0.000000 21 C 4.716936 3.034771 2.503546 3.719584 1.400250 22 C 5.972917 4.411628 3.775461 2.453550 2.420880 23 C 6.316441 5.202719 4.266765 1.435436 2.792162 24 C 5.538482 4.939354 3.764800 2.453793 2.421013 25 C 4.155870 3.756639 2.486853 3.720108 1.399863 26 C 3.866639 6.243130 5.748590 10.258950 6.749643 27 C 4.882210 7.240924 6.555027 10.498499 7.364171 28 C 6.137882 8.534787 7.909063 11.834353 8.745690 29 C 6.585737 8.991413 8.551384 12.879874 9.539344 30 C 5.874187 8.214124 7.955368 12.694195 9.079974 31 C 4.527788 6.848301 6.598247 11.451450 7.747378 32 H 6.812178 8.021436 7.119160 8.896304 7.199109 33 H 5.697748 7.609032 7.193438 11.235069 8.049799 34 H 2.452973 4.195270 3.175511 7.072086 3.772358 35 H 2.120051 4.267311 4.329121 9.790057 5.699091 36 H 3.489708 1.079779 2.208781 6.611405 2.940070 37 H 4.822895 2.753559 2.729227 4.584741 2.161139 38 H 6.859518 5.077124 4.648612 2.675374 3.403674 39 H 6.179924 5.875692 4.633381 2.675761 3.403981 40 H 3.778657 4.023029 2.686510 4.593602 2.150938 41 H 4.904127 7.143520 6.283573 9.740587 6.905655 42 H 7.650925 10.059221 9.629226 13.898529 10.611244 43 H 6.517784 8.773196 8.654894 13.585945 9.854575 44 H 3.356317 5.095666 4.951258 9.788012 6.059516 45 H 2.579466 3.930851 3.509038 8.030018 4.423387 46 H 2.771819 4.805823 4.202426 8.590567 5.102896 47 H 2.697427 4.501066 4.416719 9.468505 5.611699 48 H 3.440356 5.716484 5.412509 10.249728 6.538509 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789243 2.426713 1.399144 0.000000 25 C 2.414398 2.789162 2.407569 1.386120 0.000000 26 C 8.005941 9.042521 8.998189 7.904892 6.702705 27 C 8.679010 9.581289 9.337829 8.132033 7.056851 28 C 10.062208 10.964591 10.698348 9.472405 8.421637 29 C 10.818403 11.820473 11.681100 10.510620 9.378351 30 C 10.293849 11.396463 11.419680 10.343301 9.121408 31 C 8.937356 10.064406 10.147803 9.122058 7.867760 32 H 7.957395 8.391044 8.115270 7.366367 6.878057 33 H 9.046937 10.005316 10.067690 9.182964 8.135499 34 H 5.091760 5.978421 5.818379 4.709297 3.526895 35 H 6.793389 8.061478 8.385724 7.534691 6.162444 36 H 2.942629 4.261980 5.272408 5.281518 4.281318 37 H 1.084397 2.133400 3.385689 3.873405 3.401982 38 H 2.146847 1.083862 2.157584 3.408490 3.872999 39 H 3.873217 3.408599 2.157024 1.083981 2.147637 40 H 3.395691 3.872714 3.390749 2.142440 1.083568 41 H 8.239180 9.026530 8.651134 7.392595 6.419253 42 H 11.896404 12.887329 12.719950 11.529824 10.419482 43 H 11.021451 12.176238 12.282809 11.252767 9.998133 44 H 6.996848 8.149198 8.469549 7.717631 6.493462 45 H 5.341719 6.429171 6.724716 6.024338 4.851587 46 H 6.461632 7.448787 7.319171 6.159510 4.928026 47 H 6.817019 7.974601 8.117501 7.145027 5.828655 48 H 7.844131 8.946275 8.938119 7.824730 6.542646 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559807 5.492803 6.270272 7.037674 7.091124 33 H 3.049843 3.543619 3.918417 3.899894 3.446000 34 H 3.196769 3.609146 4.993486 5.876983 5.634934 35 H 2.758455 4.040157 4.998691 5.055746 4.099514 36 H 7.296778 8.316116 9.604946 10.031205 9.209437 37 H 8.304620 9.118400 10.487220 11.129038 10.480155 38 H 10.013848 10.597429 11.981612 12.807365 12.337635 39 H 8.131950 8.174655 9.461975 10.592990 10.567296 40 H 5.898281 6.137634 7.480686 8.486296 8.320370 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752667 3.992907 4.928467 4.987728 4.059048 45 H 3.461357 4.469137 5.690060 6.121648 5.430986 46 H 3.332392 3.678418 4.770645 5.476087 5.248253 47 H 4.010171 4.742999 5.666714 5.989912 5.425469 48 H 2.668749 3.205888 3.956659 4.270886 3.875547 31 32 33 34 35 31 C 0.000000 32 H 6.399875 0.000000 33 H 2.983886 4.162719 0.000000 34 H 4.434772 5.025345 4.939859 0.000000 35 H 2.823871 7.125633 4.717944 3.490890 0.000000 36 H 7.845960 8.835516 8.537840 5.235502 5.212382 37 H 9.101499 8.415158 9.218566 5.622241 6.806290 38 H 10.990939 9.137534 10.837043 6.999144 8.928248 39 H 9.422524 7.414231 9.463163 4.995930 8.072181 40 H 7.124737 6.525078 7.563304 2.752352 5.623854 41 H 3.367021 5.154742 4.126621 3.169564 4.522645 42 H 3.386795 7.796105 4.661893 6.930399 6.063030 43 H 2.135603 7.883678 3.961808 6.556504 4.572213 44 H 2.821676 5.161011 2.696184 3.633692 2.562634 45 H 4.113855 4.605385 3.796699 2.539868 3.070310 46 H 4.258921 7.389840 6.180194 2.647843 3.061403 47 H 4.432645 8.586482 6.758210 3.889007 2.512479 48 H 3.076711 7.833355 5.640779 3.742866 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336586 0.000000 38 H 4.726895 2.457377 0.000000 39 H 6.291881 4.957345 4.303481 0.000000 40 H 4.747504 4.298105 4.956558 2.472106 0.000000 41 H 8.219255 8.790074 10.064981 7.332729 5.455333 42 H 11.095131 12.212108 13.878728 11.571426 9.507724 43 H 9.719462 11.124062 13.085644 11.529154 9.238615 44 H 5.985750 7.000226 8.945394 8.242327 6.075919 45 H 4.836362 5.447407 7.241181 6.598891 4.561290 46 H 5.816686 6.899119 8.475725 6.380764 4.040687 47 H 5.393038 7.007427 8.908418 7.556042 5.157851 48 H 6.714304 8.125841 9.936774 8.085764 5.700222 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475720 5.984679 4.538842 0.000000 45 H 4.538498 7.176815 6.087545 1.771950 0.000000 46 H 3.518040 6.435957 6.082679 4.762076 4.411334 47 H 4.911882 6.909358 6.005886 4.906862 4.853024 48 H 3.563913 5.172114 4.573728 4.424109 4.756263 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319100 0.0729729 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763886808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4339324122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000043 0.000012 0.000001 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3642 3618. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2210 1157. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 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 0.000000150 0.000002012 0.000001102 2 9 0.000000396 0.000001794 0.000001360 3 9 -0.000001488 -0.000000580 -0.000000656 4 8 -0.000000024 -0.000000033 -0.000000658 5 7 0.000002237 -0.000000446 0.000000089 6 7 0.000001496 -0.000001477 -0.000000184 7 7 0.000002266 -0.000001399 -0.000000233 8 7 -0.000000264 0.000000171 0.000000309 9 7 -0.000000013 -0.000003327 -0.000001696 10 6 0.000001777 -0.000001560 -0.000001002 11 6 0.000001588 -0.000000291 -0.000000174 12 6 0.000000837 0.000000685 0.000000606 13 6 -0.000000116 -0.000000119 0.000000156 14 6 -0.000000565 0.000001475 0.000000473 15 6 -0.000001928 0.000001197 0.000000285 16 6 -0.000000625 0.000001413 0.000000970 17 6 0.000000292 0.000000993 0.000000881 18 6 -0.000000078 0.000000671 0.000000179 19 6 -0.000000462 -0.000002093 -0.000002208 20 6 -0.000000130 -0.000000440 -0.000000285 21 6 0.000000352 -0.000000217 0.000000250 22 6 0.000000581 -0.000001075 -0.000000329 23 6 0.000000033 -0.000001876 -0.000000999 24 6 -0.000000445 -0.000001813 -0.000001267 25 6 -0.000000407 -0.000001107 -0.000000856 26 6 -0.000000370 0.000000706 0.000000262 27 6 -0.000000963 -0.000000058 -0.000000127 28 6 -0.000001160 0.000000237 -0.000000450 29 6 -0.000000785 0.000000657 0.000000356 30 6 -0.000000357 0.000001375 0.000000774 31 6 0.000000042 0.000001333 0.000000543 32 1 0.000002236 -0.000002533 -0.000000986 33 1 0.000001763 -0.000000020 0.000000486 34 1 -0.000000470 -0.000000755 0.000000090 35 1 -0.000000269 0.000001742 0.000001181 36 1 0.000000405 0.000001421 0.000001014 37 1 0.000000956 0.000000156 0.000000272 38 1 0.000000838 -0.000001039 -0.000000530 39 1 -0.000001031 -0.000002236 -0.000001704 40 1 -0.000000944 -0.000000974 -0.000000813 41 1 -0.000001109 -0.000000678 -0.000000646 42 1 -0.000001021 0.000000797 0.000000292 43 1 -0.000000045 0.000001911 0.000001175 44 1 0.000001483 0.000000802 0.000000967 45 1 0.000001137 0.000000294 0.000000388 46 1 -0.000001967 0.000000792 0.000000121 47 1 -0.000001903 0.000002031 0.000000717 48 1 -0.000001929 0.000001483 0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003327 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 0.000000545 RMS 0.000000114 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 DE= -2.18D-08 DEPred=-2.19D-08 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.22D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00230 0.00303 0.00476 0.00671 Eigenvalues --- 0.00837 0.00939 0.01024 0.01257 0.01622 Eigenvalues --- 0.01637 0.01763 0.01895 0.01977 0.02041 Eigenvalues --- 0.02059 0.02114 0.02146 0.02154 0.02202 Eigenvalues --- 0.02217 0.02227 0.02243 0.02260 0.02294 Eigenvalues --- 0.02346 0.02363 0.02442 0.02487 0.02583 Eigenvalues --- 0.02621 0.03261 0.03699 0.04203 0.04590 Eigenvalues --- 0.04658 0.04982 0.05179 0.05445 0.05563 Eigenvalues --- 0.05756 0.06216 0.06250 0.06404 0.07401 Eigenvalues --- 0.08483 0.08625 0.08950 0.09262 0.11260 Eigenvalues --- 0.12773 0.13822 0.14725 0.15001 0.15278 Eigenvalues --- 0.15506 0.15740 0.15769 0.15897 0.15937 Eigenvalues --- 0.15991 0.16008 0.16116 0.16541 0.17122 Eigenvalues --- 0.18107 0.18552 0.19504 0.19841 0.20791 Eigenvalues --- 0.21797 0.22070 0.22297 0.22531 0.22853 Eigenvalues --- 0.22991 0.23770 0.24380 0.24523 0.24862 Eigenvalues --- 0.25124 0.25281 0.25579 0.26308 0.26861 Eigenvalues --- 0.28611 0.29182 0.29305 0.30497 0.31081 Eigenvalues --- 0.32102 0.33040 0.33995 0.34455 0.34479 Eigenvalues --- 0.34637 0.34671 0.34785 0.35066 0.35339 Eigenvalues --- 0.35502 0.35541 0.35571 0.35592 0.35773 Eigenvalues --- 0.35925 0.36026 0.36378 0.37055 0.37277 Eigenvalues --- 0.38038 0.39705 0.40126 0.40956 0.41853 Eigenvalues --- 0.42586 0.43301 0.44377 0.45058 0.45163 Eigenvalues --- 0.45957 0.46273 0.46865 0.47312 0.47785 Eigenvalues --- 0.47902 0.48773 0.49027 0.50153 0.50639 Eigenvalues --- 0.51838 0.53619 0.54349 0.57717 0.60038 Eigenvalues --- 0.62519 0.63164 1.27811 Eigenvalue 1 is 7.78D-06 Eigenvector: D59 D62 D57 D58 D60 1 -0.25233 -0.24925 -0.23842 -0.23674 -0.23535 D61 D56 D76 D54 D55 1 -0.23367 -0.22364 -0.21439 -0.20974 -0.20806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 95 94 93 92 91 RFO step: Lambda=-6.57548023D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.32477 0.00443 0.60957 0.06279 -0.00156 Iteration 1 RMS(Cart)= 0.00012619 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 3.27538 0.00000 0.00000 -0.00002 -0.00002 3.27536 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 -0.00001 -0.00001 2.54147 R5 2.65408 0.00000 0.00000 -0.00001 -0.00001 2.65407 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54012 0.00000 0.00000 0.00001 0.00001 2.54013 R9 2.73569 0.00000 0.00000 0.00001 0.00001 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 -0.00001 -0.00001 2.49730 R13 2.46223 0.00000 0.00000 0.00001 0.00001 2.46224 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00002 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84683 0.00000 0.00000 -0.00001 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00001 0.00001 2.64610 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00001 0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00001 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00001 0.00001 1.56334 A2 1.86062 0.00000 0.00000 0.00001 0.00001 1.86063 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 -0.00001 -0.00001 1.90062 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00001 0.00001 1.93135 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00001 0.00001 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00002 0.00002 1.92947 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 -0.00001 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 -0.00001 -0.00001 1.92753 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92663 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91484 A31 1.90222 0.00000 0.00000 -0.00001 -0.00001 1.90221 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00001 0.00001 1.92287 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 -0.00001 -0.00001 1.98477 A40 2.14640 0.00000 0.00000 0.00002 0.00002 2.14641 A41 2.15192 0.00000 0.00000 -0.00001 -0.00001 2.15191 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10972 A44 2.24729 0.00000 0.00000 0.00001 0.00001 2.24730 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 -0.00001 -0.00001 2.13824 A75 2.06200 0.00000 0.00000 0.00001 0.00001 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 -0.00001 -0.00001 2.11827 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 A85 3.14189 0.00000 0.00000 0.00002 0.00001 3.14190 D1 0.00026 0.00000 0.00000 0.00001 0.00001 0.00027 D2 3.12762 0.00000 -0.00001 0.00003 0.00002 3.12764 D3 0.00807 0.00000 0.00000 -0.00001 -0.00001 0.00806 D4 -3.11310 0.00000 0.00000 -0.00002 -0.00001 -3.11311 D5 1.26448 0.00000 0.00000 0.00004 0.00004 1.26452 D6 -0.84895 0.00000 0.00000 0.00003 0.00003 -0.84892 D7 -2.94999 0.00000 0.00000 0.00004 0.00004 -2.94995 D8 0.00508 0.00000 0.00000 -0.00002 -0.00002 0.00505 D9 3.08667 0.00000 0.00000 -0.00001 -0.00001 3.08666 D10 -0.00608 0.00000 0.00000 0.00002 0.00002 -0.00607 D11 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 -0.00001 0.06780 D14 -1.58259 0.00000 0.00000 -0.00006 -0.00006 -1.58265 D15 2.55898 0.00000 0.00000 -0.00006 -0.00006 2.55891 D16 0.51527 0.00000 0.00000 -0.00007 -0.00007 0.51521 D17 1.48601 0.00000 0.00000 -0.00005 -0.00005 1.48596 D18 -0.65561 0.00000 0.00000 -0.00005 -0.00005 -0.65566 D19 -2.69931 0.00000 0.00000 -0.00005 -0.00005 -2.69936 D20 -0.00262 0.00000 0.00000 0.00002 0.00002 -0.00260 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 -0.00001 -0.00001 -0.00087 D23 -3.13534 0.00000 0.00000 0.00001 0.00001 -3.13533 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00001 0.00001 3.13783 D26 -0.00853 0.00000 0.00000 -0.00001 -0.00001 -0.00854 D27 -3.13584 0.00000 0.00001 -0.00003 -0.00002 -3.13586 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 -0.00001 -0.00002 -3.13631 D30 0.95273 0.00000 0.00000 0.00003 0.00003 0.95276 D31 3.07486 0.00000 0.00000 0.00005 0.00005 3.07491 D32 -1.09202 0.00000 0.00000 0.00003 0.00003 -1.09199 D33 3.07682 0.00000 0.00000 0.00002 0.00002 3.07684 D34 -1.08424 0.00000 0.00000 0.00004 0.00004 -1.08420 D35 1.03207 0.00000 0.00000 0.00002 0.00002 1.03209 D36 -1.11122 0.00000 0.00000 0.00003 0.00003 -1.11119 D37 1.01091 0.00000 0.00000 0.00005 0.00005 1.01096 D38 3.12723 0.00000 0.00000 0.00003 0.00003 3.12725 D39 -1.04233 0.00000 0.00000 -0.00004 -0.00005 -1.04237 D40 1.08946 0.00000 -0.00001 -0.00002 -0.00003 1.08943 D41 -3.13059 0.00000 0.00000 -0.00003 -0.00003 -3.13063 D42 3.12830 0.00000 -0.00001 -0.00005 -0.00006 3.12824 D43 -1.02310 0.00000 -0.00001 -0.00003 -0.00004 -1.02314 D44 1.04003 0.00000 -0.00001 -0.00004 -0.00004 1.03999 D45 1.02373 0.00000 0.00000 -0.00004 -0.00004 1.02369 D46 -3.12767 0.00000 0.00000 -0.00002 -0.00002 -3.12769 D47 -1.06454 0.00000 0.00000 -0.00002 -0.00003 -1.06457 D48 -0.02879 0.00000 0.00000 -0.00005 -0.00005 -0.02884 D49 -3.13849 0.00000 0.00000 -0.00003 -0.00003 -3.13853 D50 2.04345 0.00000 0.00000 -0.00005 -0.00005 2.04340 D51 -1.06625 0.00000 0.00000 -0.00004 -0.00004 -1.06629 D52 -2.13104 0.00000 0.00000 -0.00006 -0.00007 -2.13110 D53 1.04244 0.00000 0.00000 -0.00005 -0.00005 1.04239 D54 1.00705 0.00000 0.00000 -0.00009 -0.00009 1.00696 D55 3.10352 0.00000 0.00000 -0.00009 -0.00009 3.10342 D56 -1.08916 0.00000 0.00000 -0.00010 -0.00010 -1.08927 D57 -1.13154 0.00000 0.00000 -0.00011 -0.00011 -1.13165 D58 0.96493 0.00000 0.00000 -0.00011 -0.00011 0.96482 D59 3.05543 0.00000 0.00000 -0.00011 -0.00012 3.05532 D60 3.08502 0.00000 0.00000 -0.00010 -0.00011 3.08491 D61 -1.10170 0.00000 0.00000 -0.00010 -0.00011 -1.10181 D62 0.98880 0.00000 0.00000 -0.00011 -0.00011 0.98869 D63 2.36966 0.00000 0.00002 -0.00004 -0.00002 2.36964 D64 -0.78752 0.00000 0.00002 -0.00003 -0.00001 -0.78753 D65 -1.76459 0.00000 0.00002 -0.00003 -0.00001 -1.76460 D66 1.36142 0.00000 0.00002 -0.00002 0.00000 1.36142 D67 0.30963 0.00000 0.00002 -0.00004 -0.00002 0.30961 D68 -2.84755 0.00000 0.00001 -0.00002 -0.00001 -2.84756 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13763 0.00000 0.00000 0.00003 0.00003 3.13766 D71 3.10445 0.00000 0.00000 0.00001 0.00001 3.10446 D72 -0.02644 0.00000 0.00000 0.00003 0.00003 -0.02641 D73 2.83200 0.00000 -0.00002 -0.00006 -0.00008 2.83192 D74 -0.30738 0.00000 -0.00002 -0.00007 -0.00010 -0.30747 D75 -0.32078 0.00000 -0.00003 -0.00008 -0.00010 -0.32089 D76 2.82303 0.00000 -0.00003 -0.00009 -0.00012 2.82291 D77 3.13260 0.00000 0.00000 -0.00004 -0.00004 3.13255 D78 -0.02753 0.00000 0.00000 -0.00004 -0.00004 -0.02757 D79 -0.01120 0.00000 0.00000 -0.00003 -0.00003 -0.01123 D80 3.11186 0.00000 0.00000 -0.00002 -0.00002 3.11183 D81 -3.13624 0.00000 0.00000 0.00002 0.00002 -3.13621 D82 -0.00116 0.00000 0.00000 0.00004 0.00004 -0.00112 D83 0.00753 0.00000 0.00000 0.00001 0.00001 0.00754 D84 -3.14058 0.00000 0.00000 0.00003 0.00003 -3.14055 D85 0.00728 0.00000 0.00000 0.00002 0.00002 0.00730 D86 3.13921 0.00000 0.00000 0.00001 0.00001 3.13922 D87 -3.11603 0.00000 0.00000 0.00002 0.00002 -3.11601 D88 0.01590 0.00000 0.00000 0.00001 0.00001 0.01591 D89 3.13797 0.00000 0.00000 0.00001 0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00039 D91 0.00602 0.00000 0.00000 0.00002 0.00002 0.00604 D92 -3.13155 0.00000 0.00000 0.00001 0.00001 -3.13154 D93 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D94 0.00318 0.00000 0.00000 -0.00003 -0.00003 0.00315 D95 -0.00401 0.00000 0.00000 -0.00001 -0.00002 -0.00402 D96 3.14075 0.00000 0.00000 -0.00001 -0.00001 3.14074 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13507 0.00000 0.00000 -0.00001 -0.00001 -3.13507 D99 3.13840 0.00000 0.00000 0.00001 0.00001 3.13841 D100 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00334 D101 -3.10966 0.00000 0.00000 0.00001 0.00001 -3.10965 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00175 D104 3.13862 0.00000 0.00000 -0.00002 -0.00002 3.13861 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13278 D108 -0.00194 0.00000 0.00000 0.00002 0.00002 -0.00192 D109 3.13917 0.00000 0.00000 -0.00001 -0.00001 3.13916 D110 -0.00043 0.00000 0.00000 0.00000 -0.00001 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13726 D113 -3.14042 0.00000 0.00000 0.00002 0.00002 -3.14041 D114 0.00063 0.00000 0.00000 0.00001 0.00001 0.00064 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14022 0.00000 0.00000 0.00001 0.00001 3.14023 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 -0.00001 -0.00001 3.13175 D122 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00070 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 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 0.000617 0.000006 NO RMS Displacement 0.000126 0.000004 NO Predicted change in Energy=-4.840496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992865 7.927772 6.677331 2 9 0 -2.006998 10.812231 2.835587 3 9 0 2.412233 9.469424 0.000054 4 8 0 1.073014 8.393494 4.471363 5 7 0 1.117189 11.169875 5.084349 6 7 0 2.151783 10.906848 5.914591 7 7 0 2.699425 12.551149 4.462120 8 7 0 -0.511386 7.358178 6.486258 9 7 0 3.789720 4.281507 11.978489 10 6 0 3.071433 11.759680 5.502922 11 6 0 1.463852 12.145501 4.227150 12 6 0 -0.104899 10.396224 5.145330 13 6 0 -0.064456 9.169057 4.193503 14 6 0 -1.365183 8.319491 4.372220 15 6 0 -1.373769 7.104300 3.433572 16 6 0 -1.499390 7.859346 5.800412 17 6 0 -2.209228 7.235725 8.040614 18 6 0 -0.890930 7.007111 7.765375 19 6 0 2.997790 4.743950 11.268370 20 6 0 0.109692 6.428927 8.681418 21 6 0 -0.108329 6.398480 10.064259 22 6 0 0.832862 5.843549 10.916373 23 6 0 2.017476 5.315973 10.389590 24 6 0 2.251198 5.348663 9.010492 25 6 0 1.300530 5.902405 8.167323 26 6 0 0.062524 9.652358 2.751411 27 6 0 1.188093 9.325457 1.997249 28 6 0 1.313399 9.799628 0.701662 29 6 0 0.353061 10.600132 0.105825 30 6 0 -0.775524 10.932425 0.846823 31 6 0 -0.899213 10.457654 2.141275 32 1 0 4.042539 11.817107 5.973948 33 1 0 0.794280 12.524820 3.468719 34 1 0 0.904610 7.946504 5.320506 35 1 0 -2.219769 8.957097 4.135901 36 1 0 -2.757741 7.022152 8.945843 37 1 0 -1.011435 6.825722 10.485900 38 1 0 0.658315 5.825441 11.985934 39 1 0 3.169856 4.940067 8.605360 40 1 0 1.475311 5.924031 7.098163 41 1 0 1.961418 8.705489 2.430309 42 1 0 0.485574 10.953625 -0.909420 43 1 0 -1.558863 11.555637 0.432442 44 1 0 -0.946270 11.045194 4.900732 45 1 0 -0.210231 10.061559 6.177651 46 1 0 -0.494565 6.482403 3.614611 47 1 0 -2.270343 6.502913 3.600044 48 1 0 -1.365154 7.426731 2.390005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904185 0.000000 3 F 8.727990 5.419684 0.000000 4 O 4.649147 4.244116 4.789962 0.000000 5 N 5.471870 3.865926 5.515318 2.843588 0.000000 6 N 5.993670 5.175391 6.092271 3.092507 1.352357 7 N 7.660610 5.274454 5.430427 4.464459 2.190562 8 N 2.553171 5.243542 7.421304 2.764418 4.375687 9 N 9.348849 12.642980 13.126114 8.980305 10.105503 10 C 7.269008 5.814018 5.996780 4.048333 2.083782 11 C 6.607189 3.969995 5.092068 3.780204 1.344177 12 C 4.096417 3.020920 5.802480 2.419222 1.447671 13 C 4.035563 2.883995 4.879469 1.404471 2.488607 14 C 2.848917 2.997819 5.891269 2.441333 3.846295 15 C 3.717734 3.808847 5.631756 2.953943 5.045675 16 C 1.733245 4.215137 7.178948 2.944307 4.280050 17 C 1.718009 6.318591 9.539283 4.985288 5.939872 18 C 2.539604 6.326717 8.790568 4.077947 5.343130 19 C 8.191600 11.531859 12.233068 7.951305 9.114346 20 C 3.986071 7.607067 9.482215 4.744689 6.035772 21 C 4.704314 8.679853 10.819989 6.054432 7.004828 22 C 6.078623 9.902106 11.610659 6.935275 7.903359 23 C 6.760613 10.171932 11.195957 6.737104 7.951369 24 C 6.292507 9.279669 9.909320 5.591316 7.112460 25 C 4.975483 7.967028 8.981303 4.462893 6.106110 26 C 5.265211 2.373880 3.622784 2.358827 2.976202 27 C 6.429393 3.622418 2.346920 2.646325 3.596817 28 C 7.599761 4.074804 1.344889 4.030588 4.596087 29 C 7.843559 3.614756 2.351569 4.944239 5.068944 30 C 6.923826 2.342254 3.608210 4.795888 4.647081 31 C 5.599954 1.354615 4.065354 3.685070 3.637969 32 H 8.069610 6.888831 6.622456 4.774617 3.125376 33 H 6.765391 3.343797 4.897434 4.260380 2.133168 34 H 4.126940 4.781702 5.735802 0.974271 3.238993 35 H 2.848869 2.275436 6.230823 3.357469 4.114757 36 H 2.453891 7.229353 10.618141 6.047829 6.865116 37 H 4.432356 8.683932 11.342999 6.555722 7.251169 38 H 6.777329 10.756431 12.649749 7.952085 8.741019 39 H 7.114971 9.724835 9.753993 5.780385 7.444560 40 H 4.914945 7.361422 7.989418 3.627696 5.630505 41 H 6.571679 4.511202 2.587078 2.247778 3.718851 42 H 8.877731 4.500887 2.596537 5.987668 6.030835 43 H 7.363178 2.555109 4.506533 5.765310 5.380548 44 H 4.130760 2.333290 6.146482 3.360562 2.075360 45 H 3.542002 3.867980 6.737258 2.709350 2.045903 46 H 4.208425 4.652068 5.516955 2.616026 5.170132 47 H 3.467269 4.384514 6.609587 3.938468 5.954752 48 H 4.613204 3.474495 4.914581 3.348335 5.237618 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 4.473515 6.432216 0.000000 9 N 9.129559 11.228157 7.624304 0.000000 10 C 1.320057 1.359442 5.759928 9.918265 0.000000 11 C 2.203398 1.321515 5.650097 11.284295 2.088245 12 C 2.438260 3.602043 3.345601 9.962423 3.475050 13 C 3.300572 4.376042 2.955631 9.967388 4.273138 14 C 4.630591 5.868224 2.474317 10.036616 5.726862 15 C 5.748421 6.878734 3.182302 10.375230 6.761257 16 C 4.757244 6.436931 1.302960 8.885058 6.016106 17 C 6.084040 8.071817 2.305143 7.760260 7.402124 18 C 5.281236 7.385018 1.379652 6.862050 6.588317 19 C 8.207314 10.361777 6.482060 1.159860 9.081095 20 C 5.645994 7.873423 2.463325 5.387457 6.876894 21 C 6.530945 8.781958 3.726335 4.831214 7.723934 22 C 7.238396 9.493857 4.871039 3.508714 8.325698 23 C 7.162510 9.378045 5.079542 2.595297 8.155471 24 C 6.363012 8.530206 4.247562 3.509256 7.353705 25 C 5.553728 7.738943 2.868501 4.832014 6.674039 26 C 3.993051 4.275835 4.420602 11.308272 4.589679 27 C 4.333020 4.331837 5.187448 11.481944 4.664993 28 C 5.394761 4.861376 6.538507 12.796431 5.475818 29 C 6.088615 5.318759 7.208846 13.881491 6.153272 30 C 5.852524 5.269337 6.681933 13.747368 6.096120 31 C 4.873219 4.766471 5.351265 12.526039 5.363019 32 H 2.099299 2.151370 6.393962 9.638657 1.080838 33 H 3.231553 2.148748 6.124092 12.220518 3.147832 34 H 3.266805 5.016068 1.926175 8.129256 4.389614 35 H 5.106440 6.100992 3.316518 10.930749 6.141664 36 H 6.955773 8.969629 3.347922 7.718635 8.262999 37 H 6.896260 9.101479 4.065796 5.634886 8.114421 38 H 8.056820 10.296070 5.827857 3.491344 9.114152 39 H 6.624138 8.678498 4.887679 3.492267 7.492792 40 H 5.165940 7.236427 2.525505 5.645525 6.256773 41 H 4.125826 4.411577 4.937685 10.680920 4.472267 42 H 7.024639 6.025501 8.283551 14.883976 6.960928 43 H 6.651599 5.946627 7.440736 14.657131 6.869574 44 H 3.262664 3.968800 4.036967 10.875279 4.124932 45 H 2.522465 4.196095 2.737554 9.113634 3.756088 46 H 5.645243 6.910103 3.002269 9.651605 6.643170 47 H 6.656349 7.875464 3.486494 10.576264 7.732343 48 H 6.074765 6.861059 4.184843 11.331557 6.938876 11 12 13 14 15 11 C 0.000000 12 C 2.522698 0.000000 13 C 3.346054 1.553560 0.000000 14 C 4.760550 2.549281 1.563839 0.000000 15 C 5.839141 3.921340 2.560276 1.535520 0.000000 16 C 5.443076 2.968078 2.521217 1.506478 2.487530 17 C 7.220798 4.774895 4.810206 3.917151 4.684026 18 C 6.668364 4.355291 4.256212 3.668890 4.359713 19 C 10.330281 8.891935 8.888907 8.909372 9.277168 20 C 7.372480 5.318779 5.261180 4.931396 5.495150 21 C 8.340974 6.338599 6.491826 6.137530 6.787160 22 C 9.211864 7.410207 7.553884 7.334004 7.902596 23 C 9.215455 7.603663 7.587634 7.528097 7.942597 24 C 8.348490 6.780010 6.569707 6.589203 6.879294 25 C 7.384299 5.594826 5.322166 5.229831 5.568198 26 C 3.218274 2.512412 1.526216 2.538091 3.003478 27 C 3.605711 3.567742 2.533154 3.629280 3.682350 28 C 4.237313 4.702518 3.806449 4.778975 4.684976 29 C 4.539531 5.064377 4.351024 5.133792 5.126079 30 C 4.232371 4.383424 3.849071 4.427589 4.658724 31 C 3.575441 3.107902 2.562994 3.125058 3.624943 32 H 3.131896 4.461699 5.200920 6.636438 7.615803 33 H 1.080476 2.854903 3.538911 4.812940 5.838126 34 H 4.374900 2.655357 1.924541 2.488036 3.075848 35 H 4.872711 2.750038 2.166476 1.092111 2.154492 36 H 8.144729 5.732873 5.869218 4.953820 5.683947 37 H 8.578988 6.487833 6.781021 6.303456 7.067123 38 H 10.039460 8.262470 8.510238 8.263381 8.883003 39 H 8.602177 7.243306 6.914450 7.064457 7.216359 40 H 6.851973 5.129438 4.619321 4.608405 4.789523 41 H 3.912786 3.807833 2.725420 3.871213 3.833252 42 H 5.363017 6.108957 5.433879 6.185442 6.093934 43 H 4.887183 5.066514 4.698361 5.102157 5.371725 44 H 2.733693 1.090365 2.190356 2.807895 4.226814 45 H 3.309052 1.090313 2.180517 2.761936 4.198710 46 H 6.023394 4.220536 2.781765 2.169525 1.092031 47 H 6.795313 4.715393 3.510905 2.171527 1.092348 48 H 5.800445 4.242399 2.824910 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431312 0.000000 18 C 2.226568 1.365991 0.000000 19 C 7.734914 6.613652 5.702194 0.000000 20 C 3.596587 2.537508 1.474678 4.227597 0.000000 21 C 4.716946 3.034782 2.503551 3.719587 1.400254 22 C 5.972930 4.411628 3.775463 2.453555 2.420881 23 C 6.316459 5.202708 4.266765 1.435437 2.792160 24 C 5.538506 4.939339 3.764802 2.453791 2.421014 25 C 4.155892 3.756621 2.486852 3.720108 1.399862 26 C 3.866636 6.243128 5.748586 10.258990 6.749646 27 C 4.882222 7.240927 6.555024 10.498519 7.364166 28 C 6.137892 8.534794 7.909061 11.834373 8.745687 29 C 6.585727 8.991409 8.551375 12.879902 9.539338 30 C 5.874167 8.214117 7.955360 12.694241 9.079976 31 C 4.527769 6.848296 6.598243 11.451503 7.747386 32 H 6.812266 8.021519 7.119297 8.896739 7.199317 33 H 5.697751 7.609061 7.193490 11.235300 8.049895 34 H 2.452982 4.195257 3.175501 7.072118 3.772355 35 H 2.120047 4.267319 4.329126 9.790079 5.699101 36 H 3.489710 1.079778 2.208782 6.611390 2.940070 37 H 4.822891 2.753586 2.729227 4.584749 2.161141 38 H 6.859529 5.077131 4.648615 2.675381 3.403676 39 H 6.179950 5.875673 4.633383 2.675760 3.403982 40 H 3.778684 4.023007 2.686509 4.593600 2.150937 41 H 4.904156 7.143530 6.283574 9.740595 6.905649 42 H 7.650914 10.059217 9.629216 13.898556 10.611237 43 H 6.517760 8.773191 8.654890 13.586004 9.854584 44 H 3.356336 5.095682 4.951298 9.788161 6.059584 45 H 2.579530 3.930897 3.509112 8.030180 4.423484 46 H 2.771889 4.805940 4.202530 8.590622 5.102991 47 H 2.697388 4.501046 4.416671 9.468390 5.611631 48 H 3.440357 5.716496 5.412539 10.249779 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407635 1.399695 0.000000 24 C 2.789248 2.426719 1.399144 0.000000 25 C 2.414402 2.789166 2.407568 1.386122 0.000000 26 C 8.005915 9.042514 8.998215 7.904948 6.702755 27 C 8.678972 9.581265 9.337839 8.132077 7.056894 28 C 10.062174 10.964569 10.698357 9.472445 8.421675 29 C 10.818372 11.820458 11.681115 10.510659 9.378384 30 C 10.293830 11.396464 11.419710 10.343352 9.121448 31 C 8.937341 10.064411 10.147840 9.122117 7.867809 32 H 7.957504 8.391245 8.115635 7.366837 6.878460 33 H 9.046983 10.005419 10.067877 9.183197 8.135696 34 H 5.091721 5.978402 5.818400 4.709361 3.526962 35 H 6.793389 8.061484 8.385741 7.534718 6.162468 36 H 2.942653 4.261986 5.272395 5.281497 4.281295 37 H 1.084398 2.133402 3.385694 3.873410 3.401984 38 H 2.146846 1.083862 2.157589 3.408496 3.873002 39 H 3.873223 3.408607 2.157026 1.083982 2.147639 40 H 3.395695 3.872717 3.390747 2.142440 1.083568 41 H 8.239135 9.026495 8.651134 7.392636 6.419298 42 H 11.896374 12.887314 12.719964 11.529861 10.419513 43 H 11.021443 12.176251 12.282850 11.252823 9.998177 44 H 6.996864 8.149255 8.469671 7.717797 6.493613 45 H 5.341746 6.429240 6.724856 6.024534 4.851778 46 H 6.461748 7.448887 7.319238 6.159554 4.928078 47 H 6.816986 7.974542 8.117399 7.144899 5.828532 48 H 7.844176 8.946323 8.938169 7.824783 6.542695 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825210 2.428901 1.384947 0.000000 30 C 2.443020 2.785968 2.380735 1.390396 0.000000 31 C 1.394885 2.378962 2.720502 2.394065 1.384309 32 H 5.559803 5.492752 6.270201 7.037623 7.091107 33 H 3.049760 3.543479 3.918260 3.899763 3.445917 34 H 3.196764 3.609143 4.993485 5.876976 5.634928 35 H 2.758453 4.040179 4.998713 5.055742 4.099487 36 H 7.296771 8.316116 9.604950 10.031199 9.209427 37 H 8.304552 9.118322 10.487148 11.128970 10.480098 38 H 10.013825 10.597387 11.981573 12.807335 12.337624 39 H 8.132032 8.174728 9.462041 10.593053 10.567369 40 H 5.898361 6.137713 7.480755 8.486352 8.320428 41 H 2.146036 1.081635 2.145994 3.402898 3.867496 42 H 3.908190 3.404877 2.147693 1.083162 2.162223 43 H 3.410128 3.868861 3.377267 2.162203 1.083386 44 H 2.752678 3.992896 4.928461 4.987732 4.059070 45 H 3.461353 4.469107 5.690036 6.121636 5.430993 46 H 3.332278 3.678335 4.770533 5.475924 5.248074 47 H 4.010169 4.743046 5.666759 5.989910 5.425430 48 H 2.668762 3.206007 3.956739 4.270856 3.875430 31 32 33 34 35 31 C 0.000000 32 H 6.399876 0.000000 33 H 2.983824 4.162717 0.000000 34 H 4.434767 5.025450 4.939865 0.000000 35 H 2.823840 7.125628 4.717868 3.490892 0.000000 36 H 7.845951 8.835585 8.537863 5.235486 5.212386 37 H 9.101444 8.415123 9.218522 5.622159 6.806270 38 H 10.990932 9.137670 10.837117 6.999107 8.928250 39 H 9.422605 7.414823 9.463453 4.996026 8.072215 40 H 7.124805 6.525555 7.563537 2.752483 5.623887 41 H 3.367022 5.154669 4.126476 3.169565 4.522685 42 H 3.386793 7.796047 4.661766 6.930393 6.063025 43 H 2.135606 7.883677 3.961765 6.556501 4.572178 44 H 2.821705 5.160994 2.696195 3.633709 2.562599 45 H 4.113869 4.605378 3.796711 2.539886 3.070313 46 H 4.258765 7.389915 6.180066 2.647897 3.061402 47 H 4.432604 8.586534 6.758146 3.888994 2.512513 48 H 3.076598 7.833466 5.640682 3.742971 2.473973 36 37 38 39 40 36 H 0.000000 37 H 2.336652 0.000000 38 H 4.726913 2.457383 0.000000 39 H 6.291854 4.957351 4.303487 0.000000 40 H 4.747476 4.298106 4.956562 2.472106 0.000000 41 H 8.219263 8.789990 10.064925 7.332802 5.455426 42 H 11.095124 12.212040 13.878698 11.571486 9.507775 43 H 9.719454 11.124018 13.085648 11.529230 9.238671 44 H 5.985751 7.000163 8.945423 8.242533 6.076107 45 H 4.836391 5.447345 7.241216 6.599125 4.561528 46 H 5.816814 6.899249 8.475835 6.380780 4.040709 47 H 5.393027 7.007430 8.908376 7.555889 5.157701 48 H 6.714313 8.125875 9.936821 8.085819 5.700273 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950474 2.518479 0.000000 44 H 4.475697 5.984683 4.538881 0.000000 45 H 4.538454 7.176803 6.087569 1.771952 0.000000 46 H 3.518030 6.435787 6.082485 4.762059 4.411391 47 H 4.911968 6.909354 6.005824 4.906861 4.853049 48 H 3.564117 5.172076 4.573558 4.424081 4.756304 46 47 48 46 H 0.000000 47 H 1.775957 0.000000 48 H 1.774639 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319098 0.0729717 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4712126389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4287563233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000055 0.000040 -0.000069 Rot= 1.000000 -0.000002 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3635 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1821. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2370 82. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005618 0.000004037 0.000003156 2 9 0.000000992 0.000002612 0.000000028 3 9 0.000000159 -0.000001416 -0.000002136 4 8 0.000001924 -0.000001499 -0.000001041 5 7 -0.000001671 -0.000000546 0.000001225 6 7 0.000005435 -0.000001388 -0.000004840 7 7 0.000005625 -0.000002596 0.000001693 8 7 -0.000000537 0.000001271 0.000001146 9 7 0.000000450 -0.000002983 -0.000001180 10 6 0.000001886 0.000000109 0.000002500 11 6 -0.000003662 -0.000005310 0.000000483 12 6 0.000003567 -0.000000230 -0.000002212 13 6 -0.000004084 0.000005028 0.000000243 14 6 -0.000000600 0.000000414 -0.000000738 15 6 -0.000003625 0.000002731 0.000001347 16 6 0.000009161 -0.000002407 0.000004890 17 6 -0.000001187 0.000002428 -0.000001192 18 6 0.000002083 0.000001188 -0.000003113 19 6 -0.000001351 -0.000001979 -0.000003196 20 6 -0.000001276 0.000000173 0.000000961 21 6 -0.000000383 -0.000000573 -0.000003496 22 6 0.000004357 -0.000001172 -0.000001405 23 6 -0.000001656 -0.000002032 0.000000560 24 6 -0.000001911 -0.000001137 -0.000001015 25 6 0.000001435 -0.000000039 -0.000000026 26 6 -0.000001004 0.000002826 -0.000000875 27 6 0.000000829 -0.000000248 -0.000002252 28 6 -0.000003883 0.000000310 0.000003927 29 6 -0.000001221 0.000001656 -0.000001000 30 6 0.000000695 0.000000786 0.000000015 31 6 -0.000000394 0.000000315 0.000002162 32 1 0.000002516 -0.000002440 -0.000001293 33 1 0.000001887 0.000000918 -0.000000562 34 1 -0.000001497 -0.000001698 0.000001587 35 1 -0.000000021 0.000001136 0.000001608 36 1 0.000000095 0.000000418 0.000001868 37 1 0.000000733 -0.000000568 0.000000300 38 1 0.000000908 -0.000001260 -0.000000604 39 1 -0.000001447 -0.000002396 -0.000001437 40 1 -0.000001581 -0.000001463 -0.000001518 41 1 -0.000001429 -0.000000817 -0.000000614 42 1 -0.000000887 0.000000810 0.000000526 43 1 -0.000000244 0.000002081 0.000001765 44 1 -0.000000730 0.000000583 0.000000475 45 1 0.000001213 0.000000641 0.000001256 46 1 -0.000000757 0.000000512 0.000001035 47 1 -0.000001875 0.000002051 0.000000340 48 1 -0.000001420 0.000001163 0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009161 RMS 0.000002169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004795 RMS 0.000001187 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 DE= 1.20D-09 DEPred=-4.84D-11 R=-2.49D+01 Trust test=-2.49D+01 RLast= 4.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00003 0.00237 0.00284 0.00441 0.00596 Eigenvalues --- 0.00802 0.00858 0.00929 0.01371 0.01583 Eigenvalues --- 0.01632 0.01878 0.01913 0.01957 0.02035 Eigenvalues --- 0.02050 0.02096 0.02155 0.02164 0.02183 Eigenvalues --- 0.02217 0.02220 0.02231 0.02244 0.02269 Eigenvalues --- 0.02309 0.02332 0.02364 0.02456 0.02547 Eigenvalues --- 0.02640 0.03211 0.03356 0.04382 0.04743 Eigenvalues --- 0.04828 0.05056 0.05432 0.05459 0.05574 Eigenvalues --- 0.05730 0.05853 0.06554 0.06786 0.07274 Eigenvalues --- 0.07729 0.08207 0.08666 0.09160 0.11881 Eigenvalues --- 0.12649 0.13624 0.14664 0.15073 0.15338 Eigenvalues --- 0.15613 0.15679 0.15799 0.15873 0.15935 Eigenvalues --- 0.15962 0.16007 0.16104 0.16582 0.16832 Eigenvalues --- 0.18019 0.18379 0.19544 0.20231 0.20386 Eigenvalues --- 0.21930 0.22054 0.22220 0.22543 0.22600 Eigenvalues --- 0.23209 0.23802 0.24394 0.24575 0.24817 Eigenvalues --- 0.25099 0.25166 0.25373 0.25841 0.26978 Eigenvalues --- 0.27205 0.29108 0.29449 0.30475 0.31782 Eigenvalues --- 0.32311 0.33428 0.34050 0.34412 0.34469 Eigenvalues --- 0.34658 0.34747 0.34797 0.35217 0.35352 Eigenvalues --- 0.35487 0.35536 0.35582 0.35588 0.35632 Eigenvalues --- 0.35779 0.36106 0.36302 0.36911 0.37403 Eigenvalues --- 0.37980 0.39059 0.40111 0.41557 0.41615 Eigenvalues --- 0.42638 0.42906 0.44669 0.44731 0.45096 Eigenvalues --- 0.46272 0.46384 0.46782 0.47198 0.47396 Eigenvalues --- 0.48082 0.48973 0.49257 0.50083 0.50345 Eigenvalues --- 0.51288 0.53276 0.53704 0.55347 0.59886 Eigenvalues --- 0.62456 0.66437 1.27237 Eigenvalue 1 is 3.04D-05 Eigenvector: D76 D75 D74 D73 D68 1 0.36727 0.36646 0.32004 0.31923 -0.23099 D66 D64 D18 D19 D17 1 -0.21790 -0.21555 -0.19464 -0.19142 -0.16496 En-DIIS/RFO-DIIS IScMMF= 0 using points: 96 95 94 93 92 RFO step: Lambda=-6.82659948D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01207 0.33299 0.00444 0.57233 0.07818 Iteration 1 RMS(Cart)= 0.00013213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27536 0.00000 0.00002 0.00000 0.00002 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54147 0.00000 0.00001 0.00000 0.00001 2.54148 R5 2.65407 0.00000 0.00001 0.00000 0.00001 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 -0.00001 0.00000 -0.00001 2.54012 R9 2.73570 0.00000 -0.00001 0.00000 -0.00001 2.73569 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00001 0.00000 0.00001 2.49731 R13 2.46224 0.00000 -0.00001 0.00000 -0.00001 2.46223 R14 2.60717 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 -0.00001 0.00000 -0.00001 2.95522 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 2.84683 0.00000 0.00001 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64610 0.00000 -0.00001 0.00000 -0.00001 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 -0.00001 0.00000 -0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 -0.00001 0.00000 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 -0.00001 0.00000 -0.00001 1.56333 A2 1.86063 0.00000 -0.00001 0.00000 -0.00001 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90062 0.00000 0.00001 0.00000 0.00001 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93135 0.00000 -0.00001 0.00000 -0.00001 1.93134 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89709 0.00000 -0.00001 0.00000 -0.00001 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92947 0.00000 -0.00002 0.00000 -0.00002 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00001 0.00000 0.00001 1.90810 A26 1.92753 0.00000 0.00001 0.00000 0.00001 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88489 0.00000 0.00001 0.00000 0.00000 1.88490 A30 1.91484 0.00000 -0.00001 0.00000 -0.00001 1.91483 A31 1.90221 0.00000 0.00001 0.00000 0.00001 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92287 0.00000 -0.00001 0.00000 -0.00001 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00001 0.00000 0.00001 1.98478 A40 2.14641 0.00000 -0.00002 0.00000 -0.00002 2.14640 A41 2.15191 0.00000 0.00001 0.00000 0.00001 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10972 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24730 0.00000 -0.00001 0.00000 -0.00001 2.24729 A45 1.99294 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 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00001 0.00000 0.00001 2.13825 A75 2.06201 0.00000 -0.00001 0.00000 -0.00001 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00001 0.00000 0.00000 2.11828 A80 2.08328 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 -0.00001 0.00000 -0.00001 3.14150 A85 3.14190 0.00000 -0.00002 0.00000 -0.00001 3.14189 D1 0.00027 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12764 0.00000 -0.00003 0.00000 -0.00003 3.12761 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11311 0.00000 0.00002 0.00000 0.00001 -3.11310 D5 1.26452 0.00000 -0.00004 0.00000 -0.00005 1.26448 D6 -0.84892 0.00000 -0.00003 0.00000 -0.00003 -0.84895 D7 -2.94995 0.00000 -0.00004 0.00000 -0.00004 -2.94999 D8 0.00505 0.00000 0.00002 0.00000 0.00002 0.00508 D9 3.08666 0.00000 0.00001 0.00000 0.00001 3.08667 D10 -0.00607 0.00000 -0.00002 0.00000 -0.00002 -0.00608 D11 -3.14013 0.00000 -0.00001 0.00000 -0.00001 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 -0.00001 -3.08132 D13 0.06780 0.00000 0.00000 0.00000 0.00000 0.06780 D14 -1.58265 0.00000 0.00006 0.00001 0.00007 -1.58258 D15 2.55891 0.00000 0.00006 0.00001 0.00007 2.55898 D16 0.51521 0.00000 0.00006 0.00001 0.00007 0.51528 D17 1.48596 0.00000 0.00005 0.00001 0.00006 1.48602 D18 -0.65566 0.00000 0.00005 0.00001 0.00006 -0.65560 D19 -2.69936 0.00000 0.00005 0.00001 0.00006 -2.69930 D20 -0.00260 0.00000 -0.00002 0.00000 -0.00002 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00087 0.00000 0.00001 0.00000 0.00001 -0.00085 D23 -3.13533 0.00000 -0.00001 0.00000 -0.00001 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 -0.00001 0.00000 -0.00001 3.13783 D26 -0.00854 0.00000 0.00001 0.00000 0.00001 -0.00853 D27 -3.13586 0.00000 0.00003 0.00000 0.00002 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13631 0.00000 0.00001 0.00000 0.00002 -3.13629 D30 0.95276 0.00000 -0.00003 0.00000 -0.00002 0.95273 D31 3.07491 0.00000 -0.00005 0.00000 -0.00005 3.07486 D32 -1.09199 0.00000 -0.00003 0.00000 -0.00003 -1.09201 D33 3.07684 0.00000 -0.00002 0.00000 -0.00002 3.07682 D34 -1.08420 0.00000 -0.00004 0.00000 -0.00004 -1.08424 D35 1.03209 0.00000 -0.00002 0.00000 -0.00002 1.03207 D36 -1.11119 0.00000 -0.00003 0.00000 -0.00003 -1.11121 D37 1.01096 0.00000 -0.00005 0.00000 -0.00005 1.01091 D38 3.12725 0.00000 -0.00003 0.00000 -0.00003 3.12723 D39 -1.04237 0.00000 0.00004 0.00000 0.00005 -1.04233 D40 1.08943 0.00000 0.00002 0.00001 0.00003 1.08946 D41 -3.13063 0.00000 0.00003 0.00000 0.00003 -3.13060 D42 3.12824 0.00000 0.00005 0.00001 0.00006 3.12830 D43 -1.02314 0.00000 0.00003 0.00001 0.00004 -1.02310 D44 1.03999 0.00000 0.00004 0.00001 0.00004 1.04003 D45 1.02369 0.00000 0.00004 0.00001 0.00004 1.02373 D46 -3.12769 0.00000 0.00002 0.00001 0.00003 -3.12766 D47 -1.06457 0.00000 0.00002 0.00000 0.00003 -1.06454 D48 -0.02884 0.00000 0.00005 0.00000 0.00005 -0.02879 D49 -3.13853 0.00000 0.00003 0.00000 0.00003 -3.13849 D50 2.04340 0.00000 0.00005 0.00000 0.00005 2.04345 D51 -1.06629 0.00000 0.00003 0.00000 0.00004 -1.06625 D52 -2.13110 0.00000 0.00006 0.00000 0.00007 -2.13104 D53 1.04239 0.00000 0.00005 0.00000 0.00005 1.04244 D54 1.00696 0.00000 0.00009 0.00001 0.00010 1.00705 D55 3.10342 0.00000 0.00009 0.00001 0.00010 3.10352 D56 -1.08927 0.00000 0.00010 0.00000 0.00010 -1.08916 D57 -1.13165 0.00000 0.00010 0.00001 0.00011 -1.13153 D58 0.96482 0.00000 0.00010 0.00001 0.00011 0.96493 D59 3.05532 0.00000 0.00011 0.00001 0.00012 3.05544 D60 3.08491 0.00000 0.00010 0.00001 0.00011 3.08502 D61 -1.10181 0.00000 0.00010 0.00001 0.00011 -1.10170 D62 0.98869 0.00000 0.00011 0.00000 0.00012 0.98880 D63 2.36964 0.00000 0.00004 0.00000 0.00004 2.36968 D64 -0.78753 0.00000 0.00003 0.00000 0.00003 -0.78750 D65 -1.76460 0.00000 0.00003 0.00000 0.00004 -1.76456 D66 1.36142 0.00000 0.00002 0.00000 0.00002 1.36144 D67 0.30961 0.00000 0.00004 0.00000 0.00004 0.30965 D68 -2.84756 0.00000 0.00002 0.00000 0.00002 -2.84753 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13766 0.00000 -0.00003 0.00000 -0.00003 3.13763 D71 3.10446 0.00000 -0.00001 0.00000 -0.00001 3.10445 D72 -0.02641 0.00000 -0.00003 0.00000 -0.00003 -0.02644 D73 2.83192 0.00000 0.00006 0.00000 0.00006 2.83197 D74 -0.30747 0.00000 0.00007 0.00000 0.00007 -0.30740 D75 -0.32089 0.00000 0.00008 0.00000 0.00008 -0.32081 D76 2.82291 0.00000 0.00009 0.00000 0.00009 2.82300 D77 3.13255 0.00000 0.00004 0.00000 0.00004 3.13260 D78 -0.02757 0.00000 0.00004 0.00000 0.00004 -0.02753 D79 -0.01123 0.00000 0.00003 0.00000 0.00003 -0.01120 D80 3.11183 0.00000 0.00002 0.00000 0.00002 3.11186 D81 -3.13621 0.00000 -0.00002 0.00000 -0.00002 -3.13624 D82 -0.00112 0.00000 -0.00004 0.00000 -0.00004 -0.00116 D83 0.00754 0.00000 -0.00001 0.00000 -0.00001 0.00753 D84 -3.14055 0.00000 -0.00003 0.00000 -0.00003 -3.14058 D85 0.00730 0.00000 -0.00002 0.00000 -0.00002 0.00728 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13921 D87 -3.11601 0.00000 -0.00002 0.00000 -0.00002 -3.11603 D88 0.01591 0.00000 -0.00001 0.00000 -0.00001 0.01590 D89 3.13798 0.00000 -0.00001 0.00000 -0.00001 3.13797 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00604 0.00000 -0.00002 0.00000 -0.00002 0.00602 D92 -3.13154 0.00000 -0.00001 0.00000 -0.00001 -3.13155 D93 3.14158 0.00000 0.00003 0.00000 0.00003 -3.14158 D94 0.00315 0.00000 0.00003 0.00000 0.00002 0.00318 D95 -0.00402 0.00000 0.00001 0.00000 0.00001 -0.00401 D96 3.14074 0.00000 0.00001 0.00000 0.00001 3.14075 D97 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13507 0.00000 0.00001 0.00000 0.00001 -3.13507 D99 3.13841 0.00000 -0.00001 0.00000 -0.00001 3.13840 D100 0.00334 0.00000 0.00001 0.00000 0.00001 0.00335 D101 -3.10965 0.00000 -0.00001 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00175 0.00000 0.00001 0.00000 0.00001 0.00176 D104 3.13861 0.00000 0.00002 0.00000 0.00002 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13278 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00192 0.00000 -0.00002 0.00000 -0.00002 -0.00194 D109 3.13916 0.00000 0.00001 0.00000 0.00001 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14041 0.00000 -0.00002 0.00000 -0.00002 -3.14042 D114 0.00064 0.00000 -0.00001 0.00000 -0.00001 0.00063 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14023 0.00000 -0.00001 0.00000 -0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13175 0.00000 0.00001 0.00000 0.00001 3.13176 D122 0.00070 0.00000 0.00001 0.00000 0.00001 0.00071 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 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 NO Maximum Displacement 0.000650 0.000006 NO RMS Displacement 0.000132 0.000004 NO Predicted change in Energy=-1.249366D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927714 6.677280 2 9 0 -2.006951 10.812367 2.835648 3 9 0 2.412109 9.469346 -0.000047 4 8 0 1.072982 8.393419 4.471288 5 7 0 1.117235 11.169752 5.084401 6 7 0 2.151844 10.906607 5.914590 7 7 0 2.699515 12.551018 4.462265 8 7 0 -0.511399 7.358179 6.486236 9 7 0 3.789815 4.281852 11.978552 10 6 0 3.071513 11.759449 5.502991 11 6 0 1.463918 12.145435 4.227280 12 6 0 -0.104879 10.396150 5.145339 13 6 0 -0.064476 9.169025 4.193468 14 6 0 -1.365206 8.319471 4.372189 15 6 0 -1.373799 7.104274 3.433555 16 6 0 -1.499401 7.859326 5.800384 17 6 0 -2.209269 7.235658 8.040557 18 6 0 -0.890957 7.007086 7.765338 19 6 0 2.997858 4.744204 11.268403 20 6 0 0.109674 6.428943 8.681394 21 6 0 -0.108400 6.398414 10.064221 22 6 0 0.832825 5.843565 10.916353 23 6 0 2.017511 5.316131 10.389601 24 6 0 2.251275 5.348883 9.010512 25 6 0 1.300586 5.902560 8.167326 26 6 0 0.062497 9.652370 2.751389 27 6 0 1.188022 9.325410 1.997183 28 6 0 1.313322 9.799615 0.701611 29 6 0 0.353030 10.600215 0.105826 30 6 0 -0.775511 10.932557 0.846866 31 6 0 -0.899203 10.457744 2.141304 32 1 0 4.042633 11.816795 5.973998 33 1 0 0.794351 12.524854 3.468892 34 1 0 0.904583 7.946436 5.320439 35 1 0 -2.219791 8.957080 4.135875 36 1 0 -2.757788 7.022044 8.945775 37 1 0 -1.011574 6.825529 10.485845 38 1 0 0.658238 5.825403 11.985907 39 1 0 3.169986 4.940386 8.605400 40 1 0 1.475399 5.924227 7.098171 41 1 0 1.961311 8.705366 2.430199 42 1 0 0.485545 10.953736 -0.909408 43 1 0 -1.558819 11.555842 0.432536 44 1 0 -0.946230 11.045157 4.900758 45 1 0 -0.210237 10.061455 6.177649 46 1 0 -0.494646 6.482325 3.614678 47 1 0 -2.270425 6.502945 3.599959 48 1 0 -1.365073 7.426689 2.389983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904229 0.000000 3 F 8.727972 5.419683 0.000000 4 O 4.649163 4.244127 4.789960 0.000000 5 N 5.471867 3.865896 5.515405 2.843570 0.000000 6 N 5.993658 5.175358 6.092322 3.092438 1.352358 7 N 7.660606 5.274429 5.430611 4.464451 2.190561 8 N 2.553182 5.243557 7.421307 2.764417 4.375578 9 N 9.348854 12.642895 13.126119 8.980266 10.105205 10 C 7.268997 5.813989 5.996900 4.048295 2.083785 11 C 6.607188 3.969967 5.092230 3.780210 1.344173 12 C 4.096427 3.020891 5.802517 2.419222 1.447666 13 C 4.035575 2.884000 4.879471 1.404478 2.488597 14 C 2.848916 2.997887 5.891245 2.441321 3.846279 15 C 3.717702 3.808981 5.631722 2.953900 5.045658 16 C 1.733256 4.215177 7.178933 2.944301 4.279994 17 C 1.718008 6.318612 9.539278 4.985305 5.939831 18 C 2.539608 6.326725 8.790573 4.077958 5.343037 19 C 8.191605 11.531785 12.233071 7.951270 9.114071 20 C 3.986073 7.607052 9.482229 4.744693 6.035628 21 C 4.704307 8.679847 10.820031 6.054470 7.004745 22 C 6.078621 9.902076 11.610694 6.935293 7.903216 23 C 6.760618 10.171878 11.195967 6.737081 7.951133 24 C 6.292516 9.279606 9.909301 5.591254 7.112166 25 C 4.975495 7.966982 8.981282 4.462833 6.105846 26 C 5.265220 2.373881 3.622785 2.358832 2.976217 27 C 6.429387 3.622419 2.346920 2.646326 3.596877 28 C 7.599751 4.074800 1.344893 4.030585 4.596148 29 C 7.843567 3.614754 2.351570 4.944243 5.068984 30 C 6.923846 2.342252 3.608209 4.795892 4.647091 31 C 5.599975 1.354613 4.065354 3.685075 3.637966 32 H 8.069594 6.888800 6.622562 4.774564 3.125379 33 H 6.765409 3.343786 4.897633 4.260421 2.133172 34 H 4.126958 4.781713 5.735805 0.974274 3.238935 35 H 2.848866 2.275518 6.230792 3.357465 4.114774 36 H 2.453893 7.229381 10.618138 6.047851 6.865093 37 H 4.432342 8.683960 11.343073 6.555802 7.251186 38 H 6.777321 10.756406 12.649801 7.952120 8.740911 39 H 7.114984 9.724756 9.753952 5.780290 7.444208 40 H 4.914962 7.361371 7.989368 3.627584 5.630194 41 H 6.571659 4.511203 2.587079 2.247774 3.718932 42 H 8.877740 4.500886 2.596537 5.987671 6.030875 43 H 7.363202 2.555098 4.506536 5.765311 5.380538 44 H 4.130782 2.333238 6.146504 3.360562 2.075364 45 H 3.541994 3.867948 6.737301 2.709365 2.045897 46 H 4.208322 4.652227 5.517042 2.616013 5.170128 47 H 3.467253 4.384599 6.609516 3.938461 5.954738 48 H 4.613217 3.474686 4.914448 3.348210 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473364 6.432108 0.000000 9 N 9.129182 11.227753 7.624287 0.000000 10 C 1.320055 1.359439 5.759792 9.917828 0.000000 11 C 2.203395 1.321520 5.650007 11.283968 2.088249 12 C 2.438260 3.602038 3.345524 9.962233 3.475049 13 C 3.300534 4.376046 2.955620 9.967324 4.273122 14 C 4.630541 5.868225 2.474321 10.036601 5.726835 15 C 5.748342 6.878747 3.182305 10.375256 6.761215 16 C 4.757159 6.436881 1.302955 8.885037 6.016034 17 C 6.083988 8.071766 2.305144 7.760269 7.402067 18 C 5.281114 7.384915 1.379649 6.862048 6.588197 19 C 8.206964 10.361413 6.482042 1.159860 9.080698 20 C 5.645807 7.873254 2.463316 5.387457 6.876702 21 C 6.530846 8.781847 3.726329 4.831208 7.723818 22 C 7.238221 9.493667 4.871029 3.508703 8.325497 23 C 7.162205 9.377742 5.079527 2.595296 8.155135 24 C 6.362618 8.529843 4.247540 3.509262 7.353288 25 C 5.553372 7.738636 2.868480 4.832018 6.673681 26 C 3.993033 4.275876 4.420606 11.308222 4.589691 27 C 4.333037 4.331950 5.187450 11.481922 4.665059 28 C 5.394784 4.861508 6.538510 12.796410 5.475895 29 C 6.088624 5.318852 7.208861 13.881456 6.153321 30 C 5.852512 5.269376 6.681948 13.747309 6.096133 31 C 4.873197 4.766490 5.351274 12.525972 5.363017 32 H 2.099299 2.151369 6.393813 9.638151 1.080838 33 H 3.231555 2.148749 6.124042 12.220237 3.147835 34 H 3.266693 5.016016 1.926171 8.129219 4.389530 35 H 5.106435 6.101024 3.316518 10.930723 6.141675 36 H 6.955746 8.969592 3.347922 7.718645 8.262961 37 H 6.896287 9.101479 4.065804 5.634873 8.114432 38 H 8.056698 10.295917 5.827849 3.491328 9.114000 39 H 6.623660 8.678056 4.887655 3.492278 7.492281 40 H 5.165515 7.236078 2.525479 5.645532 6.256357 41 H 4.125863 4.411720 4.937677 10.680915 4.472362 42 H 7.024651 6.025599 8.283567 14.883943 6.960982 43 H 6.651574 5.946638 7.440750 14.657056 6.869566 44 H 3.262685 3.968797 4.036908 10.875090 4.124943 45 H 2.522480 4.196085 2.737449 9.113435 3.756092 46 H 5.645155 6.910145 3.002208 9.651584 6.643136 47 H 6.656291 7.875472 3.486574 10.576416 7.732313 48 H 6.074651 6.861048 4.184823 11.331527 6.938798 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346064 1.553553 0.000000 14 C 4.760561 2.549271 1.563835 0.000000 15 C 5.839173 3.921328 2.560272 1.535517 0.000000 16 C 5.443037 2.968039 2.521210 1.506480 2.487521 17 C 7.220755 4.774878 4.810212 3.917145 4.683988 18 C 6.668277 4.355234 4.256207 3.668886 4.359693 19 C 10.329986 8.891759 8.888849 8.909356 9.277185 20 C 7.372339 5.318688 5.261164 4.931390 5.495141 21 C 8.340882 6.338557 6.491837 6.137528 6.787136 22 C 9.211706 7.410123 7.553874 7.333998 7.902585 23 C 9.215207 7.603513 7.587590 7.528085 7.942607 24 C 8.348194 6.779817 6.569634 6.589185 6.879317 25 C 7.384045 5.594648 5.322099 5.229816 5.568217 26 C 3.218323 2.512413 1.526217 2.538100 3.003514 27 C 3.605827 3.567768 2.533156 3.629262 3.682328 28 C 4.237439 4.702539 3.806447 4.778962 4.684976 29 C 4.539621 5.064387 4.351027 5.133807 5.126141 30 C 4.232412 4.383418 3.849073 4.427624 4.658826 31 C 3.575463 3.107888 2.562995 3.125095 3.625040 32 H 3.131900 4.461700 5.200896 6.636399 7.615736 33 H 1.080477 2.854903 3.538953 4.812991 5.838221 34 H 4.374865 2.655329 1.924542 2.488026 3.075808 35 H 4.872748 2.750053 2.166477 1.092111 2.154495 36 H 8.144699 5.732873 5.869231 4.953816 5.683904 37 H 8.578991 6.487868 6.781075 6.303468 7.067086 38 H 10.039333 8.262411 8.510242 8.263377 8.882984 39 H 8.601822 7.243075 6.914353 7.064436 7.216397 40 H 6.851684 5.129223 4.619224 4.608384 4.789557 41 H 3.912924 3.807872 2.725420 3.871170 3.833169 42 H 5.363108 6.108967 5.433881 6.185459 6.094001 43 H 4.887192 5.066492 4.698358 5.102201 5.371853 44 H 2.733678 1.090367 2.190347 2.807899 4.226827 45 H 3.309034 1.090314 2.180516 2.761910 4.198672 46 H 6.023460 4.220530 2.781798 2.169517 1.092033 47 H 6.795332 4.715383 3.510903 2.171526 1.092348 48 H 5.800466 4.242378 2.824862 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613661 5.702192 0.000000 20 C 3.596572 2.537510 1.474676 4.227597 0.000000 21 C 4.716933 3.034773 2.503546 3.719584 1.400250 22 C 5.972915 4.411628 3.775461 2.453549 2.420880 23 C 6.316440 5.202716 4.266763 1.435436 2.792161 24 C 5.538485 4.939350 3.764800 2.453793 2.421013 25 C 4.155873 3.756635 2.486853 3.720108 1.399863 26 C 3.866640 6.243134 5.748590 10.258946 6.749642 27 C 4.882212 7.240928 6.555028 10.498499 7.364172 28 C 6.137884 8.534791 7.909064 11.834354 8.745692 29 C 6.585740 8.991417 8.551386 12.879872 9.539344 30 C 5.874190 8.214129 7.955369 12.694190 9.079973 31 C 4.527790 6.848306 6.598247 11.451443 7.747376 32 H 6.812184 8.021457 7.119165 8.896281 7.199104 33 H 5.697746 7.609038 7.193433 11.235049 8.049788 34 H 2.452973 4.195274 3.175512 7.072084 3.772357 35 H 2.120051 4.267312 4.329120 9.790054 5.699090 36 H 3.489708 1.079779 2.208781 6.611401 2.940069 37 H 4.822889 2.753564 2.729225 4.584742 2.161139 38 H 6.859515 5.077125 4.648611 2.675374 3.403673 39 H 6.179928 5.875688 4.633381 2.675761 3.403981 40 H 3.778663 4.023024 2.686510 4.593601 2.150938 41 H 4.904128 7.143522 6.283574 9.740590 6.905657 42 H 7.650928 10.059225 9.629228 13.898529 10.611244 43 H 6.517788 8.773202 8.654895 13.585939 9.854573 44 H 3.356315 5.095674 4.951251 9.787990 6.059502 45 H 2.579466 3.930863 3.509032 8.029994 4.423372 46 H 2.771818 4.805815 4.202430 8.590586 5.102907 47 H 2.697427 4.501058 4.416726 9.468528 5.611713 48 H 3.440356 5.716480 5.412512 10.249743 6.538518 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005932 9.042513 8.998185 7.904895 6.702710 27 C 8.679005 9.581284 9.337829 8.132039 7.056858 28 C 10.062203 10.964587 10.698348 9.472413 8.421645 29 C 10.818396 11.820466 11.681099 10.510625 9.378359 30 C 10.293839 11.396453 11.419676 10.343305 9.121413 31 C 8.937345 10.064395 10.147798 9.122060 7.867764 32 H 7.957377 8.391020 8.115251 7.366360 6.878058 33 H 9.046911 10.005287 10.067672 9.182959 8.135498 34 H 5.091756 5.978417 5.818377 4.709299 3.526899 35 H 6.793382 8.061472 8.385721 7.534693 6.162447 36 H 2.942634 4.261982 5.272404 5.281512 4.281312 37 H 1.084397 2.133400 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390748 2.142440 1.083569 41 H 8.239177 9.026528 8.651136 7.392603 6.419261 42 H 11.896397 12.887322 12.719949 11.529830 10.419490 43 H 11.021440 12.176227 12.282804 11.252769 9.998139 44 H 6.996823 8.149170 8.469527 7.717619 6.493455 45 H 5.341693 6.429143 6.724693 6.024324 4.851578 46 H 6.461644 7.448802 7.319189 6.159529 4.928042 47 H 6.817035 7.974620 8.117522 7.145048 5.828673 48 H 7.844138 8.946285 8.938132 7.824745 6.542660 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559804 5.492800 6.270264 7.037661 7.091112 33 H 3.049850 3.543635 3.918431 3.899900 3.445998 34 H 3.196770 3.609147 4.993487 5.876984 5.634935 35 H 2.758455 4.040157 4.998692 5.055749 4.099516 36 H 7.296783 8.316120 9.604951 10.031211 9.209444 37 H 8.304605 9.118389 10.487209 11.129025 10.480139 38 H 10.013836 10.597421 11.981604 12.807353 12.337621 39 H 8.131957 8.174666 9.461987 10.593001 10.567304 40 H 5.898293 6.137647 7.480701 8.486311 8.320383 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752667 3.992908 4.928467 4.987728 4.059047 45 H 3.461357 4.469137 5.690060 6.121647 5.430985 46 H 3.332396 3.678423 4.770652 5.476095 5.248260 47 H 4.010172 4.743001 5.666718 5.989916 5.425472 48 H 2.668750 3.205890 3.956663 4.270892 3.875552 31 32 33 34 35 31 C 0.000000 32 H 6.399867 0.000000 33 H 2.983884 4.162719 0.000000 34 H 4.434773 5.025353 4.939867 0.000000 35 H 2.823873 7.125631 4.717938 3.490889 0.000000 36 H 7.845967 8.835543 8.537849 5.235506 5.212384 37 H 9.101482 8.415135 9.218530 5.622233 6.806278 38 H 10.990924 9.137503 10.837007 6.999138 8.928239 39 H 9.422530 7.414229 9.463166 4.995934 8.072186 40 H 7.124748 6.525091 7.563317 2.752361 5.623862 41 H 3.367021 5.154745 4.126641 3.169565 4.522645 42 H 3.386795 7.796090 4.661898 6.930400 6.063033 43 H 2.135603 7.883664 3.961800 6.556505 4.572217 44 H 2.821676 5.161009 2.696176 3.633691 2.562630 45 H 4.113855 4.605387 3.796696 2.539869 3.070308 46 H 4.258926 7.389849 6.180205 2.647846 3.061403 47 H 4.432647 8.586487 6.758211 3.889009 2.512478 48 H 3.076714 7.833356 5.640784 3.742866 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726900 2.457379 0.000000 39 H 6.291873 4.957346 4.303482 0.000000 40 H 4.747496 4.298105 4.956559 2.472106 0.000000 41 H 8.219259 8.790067 10.064976 7.332741 5.455347 42 H 11.095136 12.212095 13.878717 11.571438 9.507739 43 H 9.719470 11.124045 13.085628 11.529162 9.238629 44 H 5.985762 7.000195 8.945361 8.242320 6.075923 45 H 4.836378 5.447376 7.241149 6.598881 4.561291 46 H 5.816675 6.899126 8.475740 6.380785 4.040703 47 H 5.393027 7.007438 8.908437 7.556064 5.157868 48 H 6.714298 8.125843 9.936783 8.085782 5.700237 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475722 5.984678 4.538841 0.000000 45 H 4.538500 7.176814 6.087544 1.771950 0.000000 46 H 3.518044 6.435965 6.082686 4.762076 4.411336 47 H 4.911883 6.909363 6.005890 4.906859 4.853025 48 H 3.563911 5.172120 4.573734 4.424108 4.756264 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729730 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763125903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338563378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000018 -0.000044 0.000070 Rot= 1.000000 0.000002 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3666 3568. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2928 901. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000043 0.000001831 0.000001143 2 9 0.000000440 0.000001754 0.000001320 3 9 -0.000001565 -0.000000573 -0.000000698 4 8 -0.000000269 -0.000000317 -0.000000302 5 7 0.000001518 -0.000000453 0.000000134 6 7 0.000001684 -0.000001250 -0.000000232 7 7 0.000002069 -0.000001372 -0.000000340 8 7 -0.000000469 0.000000393 0.000000080 9 7 0.000000000 -0.000003125 -0.000002012 10 6 0.000001998 -0.000001746 -0.000000759 11 6 0.000001828 -0.000000584 -0.000000094 12 6 0.000001199 0.000000522 0.000000358 13 6 -0.000000187 0.000000459 0.000000322 14 6 -0.000000581 0.000001318 0.000000517 15 6 -0.000001884 0.000001409 0.000000464 16 6 -0.000000345 0.000001127 0.000000764 17 6 0.000000180 0.000001428 0.000000884 18 6 -0.000000014 0.000000398 0.000000274 19 6 -0.000000227 -0.000002425 -0.000001603 20 6 -0.000000029 -0.000000282 -0.000000208 21 6 0.000000459 -0.000000377 0.000000043 22 6 0.000000378 -0.000001095 -0.000000567 23 6 0.000000022 -0.000001825 -0.000001144 24 6 -0.000000625 -0.000001753 -0.000001140 25 6 -0.000000427 -0.000001049 -0.000000832 26 6 -0.000000331 0.000000547 0.000000193 27 6 -0.000000833 -0.000000054 -0.000000298 28 6 -0.000001103 0.000000132 -0.000000165 29 6 -0.000000831 0.000000690 0.000000234 30 6 -0.000000285 0.000001330 0.000000824 31 6 -0.000000165 0.000001355 0.000000689 32 1 0.000002281 -0.000002448 -0.000000996 33 1 0.000001821 0.000000024 0.000000387 34 1 -0.000000332 -0.000000417 -0.000000191 35 1 -0.000000315 0.000001738 0.000001103 36 1 0.000000470 0.000001446 0.000001016 37 1 0.000000990 0.000000156 0.000000294 38 1 0.000000906 -0.000001101 -0.000000497 39 1 -0.000001017 -0.000002254 -0.000001632 40 1 -0.000001005 -0.000000971 -0.000000818 41 1 -0.000001085 -0.000000566 -0.000000581 42 1 -0.000000983 0.000000793 0.000000295 43 1 -0.000000119 0.000001885 0.000001217 44 1 0.000001365 0.000000806 0.000000900 45 1 0.000001254 0.000000283 0.000000375 46 1 -0.000001946 0.000000762 0.000000048 47 1 -0.000001967 0.000001955 0.000000730 48 1 -0.000001880 0.000001491 0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003125 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000301 RMS 0.000000075 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 DE= -1.13D-09 DEPred=-1.25D-09 R= 9.03D-01 Trust test= 9.03D-01 RLast= 4.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00059 0.00175 0.00401 0.00490 0.00715 Eigenvalues --- 0.00777 0.00926 0.00995 0.01506 0.01556 Eigenvalues --- 0.01655 0.01788 0.01943 0.02007 0.02021 Eigenvalues --- 0.02062 0.02095 0.02138 0.02161 0.02185 Eigenvalues --- 0.02222 0.02236 0.02244 0.02253 0.02287 Eigenvalues --- 0.02327 0.02387 0.02430 0.02524 0.02559 Eigenvalues --- 0.02588 0.03232 0.03717 0.04096 0.04547 Eigenvalues --- 0.04703 0.04979 0.05285 0.05403 0.05572 Eigenvalues --- 0.05690 0.05927 0.06524 0.06975 0.07299 Eigenvalues --- 0.07559 0.07848 0.08885 0.09170 0.12011 Eigenvalues --- 0.12623 0.13724 0.14269 0.15047 0.15312 Eigenvalues --- 0.15605 0.15707 0.15829 0.15865 0.15964 Eigenvalues --- 0.15993 0.16032 0.16220 0.16298 0.17304 Eigenvalues --- 0.17768 0.17883 0.19402 0.20102 0.20519 Eigenvalues --- 0.21685 0.21944 0.22275 0.22458 0.22736 Eigenvalues --- 0.22983 0.23915 0.24469 0.24611 0.24838 Eigenvalues --- 0.24931 0.25049 0.25829 0.26254 0.26998 Eigenvalues --- 0.27926 0.28868 0.29567 0.30436 0.31391 Eigenvalues --- 0.31969 0.32241 0.33822 0.34413 0.34451 Eigenvalues --- 0.34658 0.34673 0.34975 0.35172 0.35453 Eigenvalues --- 0.35528 0.35553 0.35582 0.35599 0.35658 Eigenvalues --- 0.35707 0.36024 0.36384 0.36645 0.37734 Eigenvalues --- 0.38202 0.39620 0.40653 0.41366 0.41792 Eigenvalues --- 0.42476 0.42951 0.44505 0.45140 0.45792 Eigenvalues --- 0.46251 0.46633 0.47335 0.47523 0.47859 Eigenvalues --- 0.48031 0.49363 0.49411 0.51477 0.51488 Eigenvalues --- 0.51962 0.53505 0.54131 0.55880 0.60093 Eigenvalues --- 0.62336 0.65179 1.27464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 97 96 95 94 93 RFO step: Lambda=-3.81292338D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.39578 0.02335 0.27814 0.00192 0.30081 Iteration 1 RMS(Cart)= 0.00001960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 -0.00001 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00001 0.00001 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00001 0.00001 1.90064 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 -0.00001 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 -0.00001 1.92285 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 -0.00001 -0.00001 2.10972 A44 2.24729 0.00000 0.00000 0.00001 0.00001 2.24730 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00001 0.00001 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 -0.00001 -0.00001 0.00806 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00507 D9 3.08667 0.00000 0.00000 -0.00001 -0.00001 3.08666 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00001 0.00001 -3.08131 D13 0.06780 0.00000 0.00000 0.00001 0.00001 0.06782 D14 -1.58258 0.00000 -0.00001 -0.00001 -0.00002 -1.58260 D15 2.55898 0.00000 -0.00001 -0.00002 -0.00002 2.55896 D16 0.51528 0.00000 -0.00001 -0.00002 -0.00003 0.51525 D17 1.48602 0.00000 -0.00001 -0.00002 -0.00002 1.48600 D18 -0.65560 0.00000 -0.00001 -0.00002 -0.00003 -0.65563 D19 -2.69930 0.00000 -0.00001 -0.00003 -0.00003 -2.69934 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00261 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 -0.00001 -0.00001 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95273 0.00000 0.00000 -0.00001 -0.00001 0.95272 D31 3.07486 0.00000 0.00000 -0.00001 -0.00001 3.07485 D32 -1.09201 0.00000 0.00000 -0.00001 -0.00001 -1.09202 D33 3.07682 0.00000 0.00000 0.00000 0.00000 3.07682 D34 -1.08424 0.00000 0.00000 0.00000 0.00000 -1.08424 D35 1.03207 0.00000 0.00000 0.00000 0.00000 1.03208 D36 -1.11121 0.00000 0.00000 -0.00001 -0.00001 -1.11122 D37 1.01091 0.00000 0.00000 -0.00001 -0.00001 1.01091 D38 3.12723 0.00000 0.00000 0.00000 0.00000 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 -0.00001 -0.00001 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 -0.00001 1.04002 D45 1.02373 0.00000 0.00000 0.00000 -0.00001 1.02372 D46 -3.12766 0.00000 0.00000 0.00000 -0.00001 -3.12767 D47 -1.06454 0.00000 0.00000 -0.00001 -0.00001 -1.06455 D48 -0.02879 0.00000 0.00000 -0.00001 -0.00001 -0.02880 D49 -3.13849 0.00000 0.00000 -0.00001 -0.00001 -3.13851 D50 2.04345 0.00000 0.00000 -0.00001 -0.00001 2.04344 D51 -1.06625 0.00000 0.00000 -0.00001 -0.00001 -1.06627 D52 -2.13104 0.00000 0.00000 -0.00001 -0.00001 -2.13105 D53 1.04244 0.00000 0.00000 -0.00001 -0.00002 1.04243 D54 1.00705 0.00000 0.00000 0.00004 0.00004 1.00709 D55 3.10352 0.00000 0.00000 0.00004 0.00003 3.10355 D56 -1.08916 0.00000 0.00000 0.00004 0.00003 -1.08913 D57 -1.13153 0.00000 0.00000 0.00004 0.00003 -1.13150 D58 0.96493 0.00000 0.00000 0.00004 0.00003 0.96496 D59 3.05544 0.00000 0.00000 0.00004 0.00003 3.05547 D60 3.08502 0.00000 0.00000 0.00004 0.00004 3.08506 D61 -1.10170 0.00000 0.00000 0.00004 0.00003 -1.10167 D62 0.98880 0.00000 0.00000 0.00004 0.00004 0.98884 D63 2.36968 0.00000 0.00000 0.00001 0.00001 2.36968 D64 -0.78750 0.00000 0.00000 0.00000 0.00000 -0.78751 D65 -1.76456 0.00000 -0.00001 0.00001 0.00001 -1.76456 D66 1.36144 0.00000 -0.00001 0.00001 0.00000 1.36144 D67 0.30965 0.00000 -0.00001 0.00001 0.00001 0.30966 D68 -2.84753 0.00000 -0.00001 0.00001 0.00000 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01465 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83197 0.00000 0.00000 -0.00001 -0.00001 2.83196 D74 -0.30740 0.00000 0.00000 -0.00001 -0.00001 -0.30741 D75 -0.32081 0.00000 0.00000 -0.00001 -0.00001 -0.32082 D76 2.82300 0.00000 0.00000 -0.00001 -0.00001 2.82299 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00001 0.00001 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 -0.00001 -0.00001 -3.14058 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 -0.00001 -0.00001 -3.11604 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00001 -3.14158 D94 0.00318 0.00000 0.00000 0.00001 0.00001 0.00319 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00001 0.00000 3.14076 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13506 D99 3.13840 0.00000 0.00000 -0.00001 -0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 -0.00001 -0.00001 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 -0.00001 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00001 -0.02213 D106 3.10872 0.00000 0.00000 0.00000 0.00001 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.705002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927714 6.677281 2 9 0 -2.006968 10.812347 2.835625 3 9 0 2.412121 9.469356 -0.000041 4 8 0 1.072982 8.393435 4.471286 5 7 0 1.117228 11.169762 5.084411 6 7 0 2.151816 10.906622 5.914623 7 7 0 2.699531 12.551003 4.462281 8 7 0 -0.511396 7.358184 6.486238 9 7 0 3.789822 4.281836 11.978535 10 6 0 3.071501 11.759448 5.503025 11 6 0 1.463934 12.145428 4.227280 12 6 0 -0.104888 10.396163 5.145338 13 6 0 -0.064479 9.169036 4.193466 14 6 0 -1.365207 8.319481 4.372190 15 6 0 -1.373805 7.104282 3.433557 16 6 0 -1.499397 7.859333 5.800387 17 6 0 -2.209264 7.235663 8.040560 18 6 0 -0.890952 7.007091 7.765338 19 6 0 2.997863 4.744195 11.268393 20 6 0 0.109680 6.428946 8.681394 21 6 0 -0.108388 6.398421 10.064223 22 6 0 0.832838 5.843572 10.916352 23 6 0 2.017514 5.316124 10.389597 24 6 0 2.251272 5.348866 9.010507 25 6 0 1.300587 5.902551 8.167324 26 6 0 0.062496 9.652377 2.751384 27 6 0 1.188029 9.325426 1.997186 28 6 0 1.313328 9.799619 0.701609 29 6 0 0.353026 10.600198 0.105813 30 6 0 -0.775522 10.932533 0.846846 31 6 0 -0.899212 10.457731 2.141288 32 1 0 4.042613 11.816789 5.974049 33 1 0 0.794383 12.524843 3.468875 34 1 0 0.904590 7.946450 5.320438 35 1 0 -2.219793 8.957092 4.135883 36 1 0 -2.757787 7.022049 8.945775 37 1 0 -1.011558 6.825543 10.485850 38 1 0 0.658255 5.825416 11.985907 39 1 0 3.169975 4.940354 8.605391 40 1 0 1.475396 5.924207 7.098168 41 1 0 1.961326 8.705398 2.430210 42 1 0 0.485539 10.953711 -0.909425 43 1 0 -1.558836 11.555803 0.432505 44 1 0 -0.946240 11.045168 4.900757 45 1 0 -0.210250 10.061459 6.177645 46 1 0 -0.494668 6.482317 3.614706 47 1 0 -2.270446 6.502972 3.599944 48 1 0 -1.365047 7.426692 2.389984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904233 0.000000 3 F 8.727977 5.419683 0.000000 4 O 4.649166 4.244127 4.789954 0.000000 5 N 5.471864 3.865926 5.515413 2.843566 0.000000 6 N 5.993638 5.175384 6.092351 3.092445 1.352356 7 N 7.660604 5.274473 5.430605 4.464428 2.190561 8 N 2.553184 5.243563 7.421308 2.764422 4.375575 9 N 9.348855 12.642908 13.126107 8.980269 10.105207 10 C 7.268981 5.814024 5.996919 4.048284 2.083783 11 C 6.607195 3.970008 5.092215 3.780189 1.344174 12 C 4.096430 3.020909 5.802519 2.419224 1.447665 13 C 4.035579 2.884002 4.879471 1.404478 2.488598 14 C 2.848917 2.997878 5.891249 2.441322 3.846276 15 C 3.717697 3.808958 5.631732 2.953906 5.045661 16 C 1.733258 4.215179 7.178935 2.944301 4.279987 17 C 1.718010 6.318618 9.539279 4.985307 5.939823 18 C 2.539611 6.326732 8.790572 4.077961 5.343031 19 C 8.191606 11.531798 12.233063 7.951275 9.114073 20 C 3.986077 7.607063 9.482227 4.744699 6.035625 21 C 4.704312 8.679861 10.820028 6.054474 7.004738 22 C 6.078626 9.902090 11.610688 6.935297 7.903209 23 C 6.760621 10.171893 11.195964 6.737090 7.951137 24 C 6.292519 9.279623 9.909302 5.591269 7.112180 25 C 4.975499 7.966996 8.981283 4.462847 6.105856 26 C 5.265225 2.373880 3.622785 2.358830 2.976228 27 C 6.429393 3.622419 2.346919 2.646321 3.596881 28 C 7.599758 4.074801 1.344891 4.030581 4.596162 29 C 7.843571 3.614754 2.351570 4.944239 5.069009 30 C 6.923850 2.342252 3.608209 4.795889 4.647122 31 C 5.599980 1.354614 4.065353 3.685072 3.637993 32 H 8.069569 6.888834 6.622590 4.774553 3.125376 33 H 6.765428 3.343832 4.897596 4.260396 2.133174 34 H 4.126966 4.781718 5.735798 0.974274 3.238929 35 H 2.848864 2.275508 6.230803 3.357465 4.114768 36 H 2.453890 7.229387 10.618139 6.047855 6.865085 37 H 4.432349 8.683973 11.343069 6.555804 7.251172 38 H 6.777326 10.756419 12.649794 7.952122 8.740900 39 H 7.114986 9.724775 9.753956 5.780309 7.444232 40 H 4.914967 7.361389 7.989375 3.627607 5.630217 41 H 6.571667 4.511203 2.587077 2.247769 3.718921 42 H 8.877744 4.500885 2.596537 5.987667 6.030902 43 H 7.363207 2.555100 4.506535 5.765310 5.380575 44 H 4.130787 2.333264 6.146510 3.360564 2.075368 45 H 3.541987 3.867961 6.737300 2.709363 2.045896 46 H 4.208293 4.652222 5.517084 2.616033 5.170143 47 H 3.467253 4.384554 6.609519 3.938476 5.954738 48 H 4.613226 3.474667 4.914437 3.348193 5.237575 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473349 6.432093 0.000000 9 N 9.129177 11.227730 7.624284 0.000000 10 C 1.320055 1.359438 5.759772 9.917806 0.000000 11 C 2.203395 1.321521 5.650002 11.283961 2.088248 12 C 2.438253 3.602037 3.345531 9.962245 3.475044 13 C 3.300538 4.376039 2.955626 9.967329 4.273119 14 C 4.630534 5.868219 2.474324 10.036601 5.726826 15 C 5.748346 6.878744 3.182307 10.375253 6.761214 16 C 4.757140 6.436871 1.302954 8.885034 6.016015 17 C 6.083960 8.071753 2.305143 7.760268 7.402040 18 C 5.281092 7.384898 1.379647 6.862046 6.588171 19 C 8.206957 10.361391 6.482040 1.159860 9.080675 20 C 5.645788 7.873235 2.463316 5.387454 6.876675 21 C 6.530817 8.781824 3.726330 4.831207 7.723783 22 C 7.238195 9.493641 4.871030 3.508704 8.325461 23 C 7.162199 9.377723 5.079528 2.595293 8.155114 24 C 6.362628 8.529834 4.247544 3.509256 7.353282 25 C 5.553375 7.738624 2.868484 4.832011 6.673669 26 C 3.993053 4.275881 4.420611 11.308225 4.589705 27 C 4.333057 4.331938 5.187454 11.481918 4.665066 28 C 5.394816 4.861515 6.538513 12.796405 5.475920 29 C 6.088663 5.318885 7.208863 13.881455 6.153362 30 C 5.852551 5.269423 6.681952 13.747313 6.096178 31 C 4.873226 4.766524 5.351279 12.525978 5.363050 32 H 2.099297 2.151368 6.393785 9.638115 1.080837 33 H 3.231555 2.148750 6.124043 12.220234 3.147835 34 H 3.266688 5.015990 1.926179 8.129219 4.389509 35 H 5.106422 6.101023 3.316519 10.930721 6.141667 36 H 6.955717 8.969581 3.347922 7.718651 8.262934 37 H 6.896249 9.101454 4.065804 5.634873 8.114390 38 H 8.056666 10.295887 5.827849 3.491332 9.113959 39 H 6.623688 8.678057 4.887659 3.492270 7.492290 40 H 5.165538 7.236079 2.525488 5.645522 6.256362 41 H 4.125871 4.411682 4.937682 10.680907 4.472349 42 H 7.024694 6.025639 8.283569 14.883940 6.961029 43 H 6.651616 5.946697 7.440754 14.657064 6.869620 44 H 3.262678 3.968809 4.036916 10.875103 4.124944 45 H 2.522467 4.196085 2.737446 9.113448 3.756084 46 H 5.645172 6.910155 3.002186 9.651559 6.643148 47 H 6.656296 7.875467 3.486594 10.576439 7.732312 48 H 6.074646 6.861033 4.184819 11.331509 6.938786 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346057 1.553555 0.000000 14 C 4.760557 2.549269 1.563834 0.000000 15 C 5.839170 3.921330 2.560275 1.535518 0.000000 16 C 5.443033 2.968039 2.521212 1.506482 2.487521 17 C 7.220753 4.774879 4.810215 3.917145 4.683986 18 C 6.668272 4.355240 4.256212 3.668888 4.359693 19 C 10.329979 8.891772 8.888855 8.909357 9.277183 20 C 7.372333 5.318697 5.261171 4.931394 5.495143 21 C 8.340875 6.338563 6.491843 6.137532 6.787138 22 C 9.211697 7.410130 7.553879 7.334002 7.902587 23 C 9.215204 7.603528 7.587599 7.528090 7.942609 24 C 8.348198 6.779840 6.569649 6.589192 6.879319 25 C 7.384046 5.594668 5.322112 5.229823 5.568220 26 C 3.218323 2.512419 1.526218 2.538101 3.003516 27 C 3.605809 3.567769 2.533156 3.629268 3.682341 28 C 4.237435 4.702545 3.806448 4.778966 4.684983 29 C 4.539641 5.064398 4.351028 5.133807 5.126135 30 C 4.232447 4.383432 3.849074 4.427620 4.658812 31 C 3.575492 3.107903 2.562996 3.125091 3.625027 32 H 3.131899 4.461692 5.200892 6.636386 7.615734 33 H 1.080477 2.854907 3.538943 4.812990 5.838216 34 H 4.374846 2.655335 1.924546 2.488032 3.075817 35 H 4.872749 2.750045 2.166475 1.092111 2.154499 36 H 8.144701 5.732874 5.869234 4.953816 5.683900 37 H 8.578982 6.487869 6.781077 6.303471 7.067089 38 H 10.039321 8.262415 8.510245 8.263379 8.882987 39 H 8.601833 7.243104 6.914371 7.064443 7.216397 40 H 6.851695 5.129253 4.619245 4.608396 4.789561 41 H 3.912885 3.807866 2.725421 3.871180 3.833194 42 H 5.363131 6.108978 5.433882 6.185457 6.093993 43 H 4.887240 5.066511 4.698360 5.102195 5.371834 44 H 2.733693 1.090367 2.190350 2.807897 4.226828 45 H 3.309040 1.090314 2.180512 2.761897 4.198663 46 H 6.023470 4.220540 2.781813 2.169514 1.092033 47 H 6.795325 4.715382 3.510905 2.171527 1.092347 48 H 5.800453 4.242374 2.824852 2.173985 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734890 6.613659 5.702190 0.000000 20 C 3.596573 2.537511 1.474677 4.227594 0.000000 21 C 4.716934 3.034776 2.503549 3.719581 1.400251 22 C 5.972915 4.411631 3.775463 2.453547 2.420880 23 C 6.316441 5.202717 4.266765 1.435433 2.792161 24 C 5.538487 4.939350 3.764801 2.453787 2.421013 25 C 4.155875 3.756636 2.486855 3.720102 1.399864 26 C 3.866644 6.243138 5.748594 10.258950 6.749647 27 C 4.882216 7.240931 6.555030 10.498497 7.364174 28 C 6.137888 8.534794 7.909067 11.834352 8.745694 29 C 6.585741 8.991420 8.551388 12.879873 9.539347 30 C 5.874192 8.214133 7.955373 12.694196 9.079979 31 C 4.527792 6.848312 6.598252 11.451451 7.747384 32 H 6.812158 8.021418 7.119128 8.896244 7.199064 33 H 5.697750 7.609048 7.193437 11.235047 8.049790 34 H 2.452977 4.195280 3.175517 7.072085 3.772363 35 H 2.120052 4.267309 4.329119 9.790053 5.699091 36 H 3.489707 1.079780 2.208784 6.611405 2.940074 37 H 4.822890 2.753569 2.729228 4.584740 2.161140 38 H 6.859515 5.077128 4.648613 2.675375 3.403673 39 H 6.179929 5.875686 4.633381 2.675757 3.403981 40 H 3.778669 4.023026 2.686514 4.593594 2.150940 41 H 4.904133 7.143526 6.283576 9.740585 6.905658 42 H 7.650929 10.059228 9.629229 13.898528 10.611247 43 H 6.517790 8.773208 8.654901 13.585948 9.854582 44 H 3.356317 5.095677 4.951258 9.788003 6.059512 45 H 2.579454 3.930856 3.509030 8.030006 4.423377 46 H 2.771796 4.805783 4.202402 8.590562 5.102883 47 H 2.697440 4.501072 4.416747 9.468552 5.611739 48 H 3.440360 5.716485 5.412510 10.249727 6.538513 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407633 1.399690 0.000000 24 C 2.789244 2.426713 1.399144 0.000000 25 C 2.414400 2.789162 2.407567 1.386119 0.000000 26 C 8.005938 9.042518 8.998193 7.904907 6.702720 27 C 8.679006 9.581284 9.337832 8.132047 7.056865 28 C 10.062205 10.964587 10.698351 9.472419 8.421650 29 C 10.818399 11.820469 11.681103 10.510633 9.378364 30 C 10.293847 11.396461 11.419685 10.343316 9.121422 31 C 8.937354 10.064404 10.147808 9.122073 7.867775 32 H 7.957326 8.390968 8.115216 7.366343 6.878035 33 H 9.046914 10.005287 10.067674 9.182965 8.135503 34 H 5.091760 5.978420 5.818383 4.709310 3.526910 35 H 6.793382 8.061472 8.385724 7.534698 6.162452 36 H 2.942644 4.261991 5.272410 5.281515 4.281316 37 H 1.084397 2.133400 3.385689 3.873406 3.401984 38 H 2.146846 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147635 40 H 3.395693 3.872714 3.390746 2.142438 1.083568 41 H 8.239175 9.026524 8.651137 7.392609 6.419267 42 H 11.896401 12.887325 12.719954 11.529837 10.419495 43 H 11.021451 12.176237 12.282816 11.252782 9.998149 44 H 6.996831 8.149179 8.469542 7.717641 6.493474 45 H 5.341696 6.429149 6.724707 6.024345 4.851594 46 H 6.461619 7.448779 7.319168 6.159511 4.928022 47 H 6.817062 7.974648 8.117549 7.145074 5.828700 48 H 7.844136 8.946280 8.938122 7.824733 6.542650 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405793 1.385308 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394882 2.378961 2.720499 2.394066 1.384311 32 H 5.559818 5.492812 6.270295 7.037709 7.091160 33 H 3.049838 3.543600 3.918406 3.899902 3.446025 34 H 3.196771 3.609143 4.993484 5.876982 5.634935 35 H 2.758460 4.040167 4.998703 5.055755 4.099518 36 H 7.296787 8.316123 9.604954 10.031214 9.209448 37 H 8.304609 9.118389 10.487211 11.129029 10.480147 38 H 10.013839 10.597419 11.981602 12.807355 12.337627 39 H 8.131973 8.174677 9.461996 10.593011 10.567317 40 H 5.898310 6.137662 7.480712 8.486321 8.320396 41 H 2.146038 1.081634 2.145993 3.402899 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162223 43 H 3.410125 3.868860 3.377266 2.162203 1.083386 44 H 2.752675 3.992912 4.928476 4.987743 4.059067 45 H 3.461358 4.469135 5.690063 6.121655 5.430996 46 H 3.332421 3.678465 4.770689 5.476117 5.248271 47 H 4.010164 4.743008 5.666715 5.989893 5.425436 48 H 2.668738 3.205882 3.956651 4.270873 3.875530 31 32 33 34 35 31 C 0.000000 32 H 6.399901 0.000000 33 H 2.983907 4.162719 0.000000 34 H 4.434775 5.025328 4.939849 0.000000 35 H 2.823874 7.125619 4.717944 3.490894 0.000000 36 H 7.845972 8.835504 8.537862 5.235513 5.212379 37 H 9.101490 8.415077 9.218534 5.622236 6.806278 38 H 10.990932 9.137443 10.837005 6.999139 8.928238 39 H 9.422546 7.414231 9.463176 4.995948 8.072192 40 H 7.124764 6.525088 7.563329 2.752383 5.623873 41 H 3.367020 5.154736 4.126590 3.169559 4.522657 42 H 3.386794 7.796146 4.661904 6.930397 6.063039 43 H 2.135604 7.883721 3.961846 6.556508 4.572218 44 H 2.821695 5.161008 2.696199 3.633698 2.562622 45 H 4.113864 4.605375 3.796706 2.539870 3.070290 46 H 4.258935 7.389858 6.180213 2.647854 3.061404 47 H 4.432615 8.586486 6.758201 3.889034 2.512469 48 H 3.076694 7.833343 5.640770 3.742854 2.474041 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726910 2.457377 0.000000 39 H 6.291874 4.957346 4.303482 0.000000 40 H 4.747499 4.298108 4.956558 2.472102 0.000000 41 H 8.219263 8.790064 10.064970 7.332752 5.455363 42 H 11.095139 12.212099 13.878718 11.571447 9.507748 43 H 9.719475 11.124056 13.085639 11.529176 9.238642 44 H 5.985764 7.000198 8.945366 8.242348 6.075951 45 H 4.836373 5.447373 7.241152 6.598909 4.561318 46 H 5.816642 6.899102 8.475716 6.380768 4.040687 47 H 5.393038 7.007464 8.908465 7.556088 5.157894 48 H 6.714302 8.125846 9.936779 8.085765 5.700226 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950473 2.518484 0.000000 44 H 4.475720 5.984694 4.538866 0.000000 45 H 4.538492 7.176823 6.087560 1.771950 0.000000 46 H 3.518099 6.435986 6.082690 4.762085 4.411327 47 H 4.911908 6.909336 6.005844 4.906851 4.853017 48 H 3.563911 5.172101 4.573712 4.424110 4.756251 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774640 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319095 0.0729730 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4753118549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4328556410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000015 0.000005 -0.000009 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3636 3584. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3636 3584. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000001818 0.000001931 0.000001667 2 9 0.000000991 0.000001719 0.000001120 3 9 -0.000000770 -0.000000692 -0.000001240 4 8 -0.000000009 -0.000000763 0.000000561 5 7 0.000000789 0.000000977 -0.000001055 6 7 0.000003378 -0.000002051 -0.000000366 7 7 0.000000844 -0.000001034 -0.000001169 8 7 0.000000908 0.000000888 -0.000000784 9 7 -0.000000327 -0.000002763 -0.000002169 10 6 0.000002576 -0.000002083 0.000000605 11 6 0.000001615 -0.000000930 0.000000256 12 6 0.000000085 -0.000001307 -0.000000025 13 6 -0.000000011 0.000000932 0.000000402 14 6 -0.000000852 0.000000517 0.000000969 15 6 -0.000001303 0.000002118 0.000001165 16 6 -0.000002219 0.000001403 -0.000000729 17 6 -0.000001087 0.000001146 0.000000592 18 6 -0.000000324 0.000000075 0.000002144 19 6 0.000001287 -0.000003757 -0.000000035 20 6 0.000000272 -0.000000690 -0.000000050 21 6 0.000000186 0.000000411 -0.000001371 22 6 -0.000000259 -0.000001421 -0.000000118 23 6 -0.000000100 -0.000001273 -0.000001730 24 6 -0.000000498 -0.000001538 -0.000001669 25 6 -0.000001949 -0.000001046 -0.000000973 26 6 -0.000000034 0.000000298 0.000000431 27 6 -0.000000628 -0.000000090 -0.000000676 28 6 -0.000002326 0.000000228 0.000000969 29 6 -0.000000455 0.000000755 -0.000000232 30 6 -0.000000038 0.000001367 0.000000633 31 6 -0.000001345 0.000002030 0.000001403 32 1 0.000002713 -0.000002245 -0.000000880 33 1 0.000002207 -0.000000197 0.000000721 34 1 -0.000000774 0.000000155 -0.000000765 35 1 -0.000000105 0.000001366 0.000000924 36 1 0.000001173 0.000001353 0.000000973 37 1 0.000001005 0.000000137 0.000000208 38 1 0.000001040 -0.000001141 -0.000000468 39 1 -0.000000836 -0.000002077 -0.000001434 40 1 -0.000001100 -0.000000553 -0.000001052 41 1 -0.000001235 -0.000000704 -0.000000597 42 1 -0.000000992 0.000000782 0.000000382 43 1 -0.000000184 0.000001920 0.000001390 44 1 0.000001562 0.000000980 0.000000553 45 1 0.000001379 0.000000914 0.000000414 46 1 -0.000001958 0.000000638 -0.000000475 47 1 -0.000002186 0.000001736 0.000000914 48 1 -0.000001925 0.000001579 0.000000667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003757 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001967 RMS 0.000000404 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 DE= 4.96D-11 DEPred=-1.71D-11 R=-2.91D+00 Trust test=-2.91D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00206 0.00292 0.00384 0.00589 0.00701 Eigenvalues --- 0.00866 0.00959 0.01126 0.01565 0.01611 Eigenvalues --- 0.01639 0.01888 0.01971 0.02037 0.02072 Eigenvalues --- 0.02095 0.02135 0.02163 0.02165 0.02217 Eigenvalues --- 0.02226 0.02234 0.02244 0.02279 0.02321 Eigenvalues --- 0.02399 0.02407 0.02520 0.02524 0.02622 Eigenvalues --- 0.02769 0.03336 0.03777 0.04334 0.04788 Eigenvalues --- 0.04963 0.05153 0.05461 0.05503 0.05584 Eigenvalues --- 0.05873 0.06066 0.06674 0.06866 0.07390 Eigenvalues --- 0.08226 0.08528 0.08820 0.09094 0.12139 Eigenvalues --- 0.12778 0.14162 0.14726 0.15183 0.15464 Eigenvalues --- 0.15728 0.15755 0.15849 0.15965 0.15968 Eigenvalues --- 0.16001 0.16047 0.16141 0.16991 0.17807 Eigenvalues --- 0.18301 0.18452 0.20178 0.20365 0.21654 Eigenvalues --- 0.21760 0.22098 0.22235 0.22495 0.22620 Eigenvalues --- 0.23067 0.23732 0.24484 0.24850 0.24943 Eigenvalues --- 0.24976 0.25580 0.25732 0.26851 0.27520 Eigenvalues --- 0.28855 0.29586 0.29656 0.30730 0.31673 Eigenvalues --- 0.32543 0.33758 0.34098 0.34474 0.34549 Eigenvalues --- 0.34614 0.34744 0.34923 0.35429 0.35482 Eigenvalues --- 0.35509 0.35575 0.35595 0.35614 0.35676 Eigenvalues --- 0.36019 0.36152 0.36530 0.37336 0.37537 Eigenvalues --- 0.38376 0.40519 0.40740 0.41580 0.41923 Eigenvalues --- 0.42679 0.43033 0.44401 0.45109 0.45607 Eigenvalues --- 0.46473 0.46793 0.47228 0.47719 0.47766 Eigenvalues --- 0.48203 0.48889 0.50070 0.50835 0.51656 Eigenvalues --- 0.51887 0.53214 0.53771 0.55549 0.59969 Eigenvalues --- 0.62367 0.66112 1.27437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 98 97 96 95 94 RFO step: Lambda=-9.06726977D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07201 0.66806 0.02766 0.23181 0.00047 Iteration 1 RMS(Cart)= 0.00001424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00001 0.00000 0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 -0.00001 0.00000 -0.00001 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 -0.00001 0.00000 -0.00001 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00001 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00001 2.10973 A44 2.24730 0.00000 0.00000 0.00000 -0.00001 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00507 0.00000 0.00000 0.00000 0.00001 0.00508 D9 3.08666 0.00000 0.00001 0.00000 0.00001 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08131 0.00000 -0.00001 0.00000 -0.00001 -3.08132 D13 0.06782 0.00000 -0.00001 0.00000 -0.00001 0.06781 D14 -1.58260 0.00000 0.00001 0.00000 0.00002 -1.58258 D15 2.55896 0.00000 0.00002 0.00000 0.00002 2.55898 D16 0.51525 0.00000 0.00002 0.00000 0.00003 0.51528 D17 1.48600 0.00000 0.00002 0.00000 0.00002 1.48601 D18 -0.65563 0.00000 0.00002 0.00000 0.00002 -0.65561 D19 -2.69934 0.00000 0.00003 0.00000 0.00003 -2.69931 D20 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00001 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00001 -0.00001 0.00000 0.95272 D31 3.07485 0.00000 0.00001 -0.00001 0.00000 3.07486 D32 -1.09202 0.00000 0.00001 -0.00001 0.00000 -1.09202 D33 3.07682 0.00000 0.00000 -0.00001 -0.00001 3.07681 D34 -1.08424 0.00000 0.00000 -0.00001 0.00000 -1.08424 D35 1.03208 0.00000 0.00000 -0.00001 -0.00001 1.03207 D36 -1.11122 0.00000 0.00001 -0.00001 0.00000 -1.11122 D37 1.01091 0.00000 0.00001 -0.00001 0.00000 1.01091 D38 3.12722 0.00000 0.00000 -0.00001 0.00000 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00001 0.00000 0.00001 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00001 0.00000 0.00001 1.04003 D45 1.02372 0.00000 0.00000 0.00000 0.00001 1.02373 D46 -3.12767 0.00000 0.00001 0.00000 0.00001 -3.12767 D47 -1.06455 0.00000 0.00001 0.00000 0.00001 -1.06454 D48 -0.02880 0.00000 0.00001 0.00000 0.00001 -0.02879 D49 -3.13851 0.00000 0.00001 0.00000 0.00001 -3.13849 D50 2.04344 0.00000 0.00001 0.00000 0.00001 2.04345 D51 -1.06627 0.00000 0.00001 0.00000 0.00001 -1.06625 D52 -2.13105 0.00000 0.00001 0.00000 0.00001 -2.13104 D53 1.04243 0.00000 0.00001 0.00000 0.00001 1.04244 D54 1.00709 0.00000 -0.00004 0.00000 -0.00004 1.00705 D55 3.10355 0.00000 -0.00003 0.00000 -0.00004 3.10352 D56 -1.08913 0.00000 -0.00003 0.00000 -0.00004 -1.08916 D57 -1.13150 0.00000 -0.00004 0.00000 -0.00004 -1.13154 D58 0.96496 0.00000 -0.00003 0.00000 -0.00003 0.96493 D59 3.05547 0.00000 -0.00003 0.00000 -0.00004 3.05543 D60 3.08506 0.00000 -0.00004 0.00000 -0.00004 3.08502 D61 -1.10167 0.00000 -0.00003 0.00000 -0.00004 -1.10170 D62 0.98884 0.00000 -0.00004 0.00000 -0.00004 0.98880 D63 2.36968 0.00000 -0.00001 0.00000 -0.00001 2.36967 D64 -0.78751 0.00000 0.00000 0.00000 -0.00001 -0.78751 D65 -1.76456 0.00000 -0.00001 0.00000 -0.00001 -1.76457 D66 1.36144 0.00000 -0.00001 0.00000 -0.00001 1.36143 D67 0.30966 0.00000 -0.00001 0.00000 -0.00002 0.30964 D68 -2.84753 0.00000 -0.00001 0.00000 -0.00001 -2.84754 D69 -0.01465 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00001 -0.00001 0.00000 2.83196 D74 -0.30741 0.00000 0.00001 -0.00001 0.00000 -0.30741 D75 -0.32082 0.00000 0.00001 -0.00001 0.00000 -0.32082 D76 2.82299 0.00000 0.00001 -0.00001 0.00000 2.82299 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 -0.00001 0.00000 -0.00001 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 -0.00001 0.00000 -0.00001 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00001 0.00000 0.00001 -3.14057 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11604 0.00000 0.00001 0.00000 0.00001 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D94 0.00319 0.00000 -0.00001 0.00000 -0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14076 0.00000 0.00000 0.00000 -0.00001 3.14075 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00001 0.00000 0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00001 0.00000 0.00001 -3.10966 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02213 0.00000 -0.00001 0.00000 -0.00001 -0.02214 D106 3.10873 0.00000 -0.00001 0.00000 0.00000 3.10873 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.396037D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927720 6.677282 2 9 0 -2.006958 10.812357 2.835643 3 9 0 2.412113 9.469353 -0.000043 4 8 0 1.072984 8.393430 4.471294 5 7 0 1.117230 11.169759 5.084403 6 7 0 2.151832 10.906615 5.914601 7 7 0 2.699518 12.551015 4.462269 8 7 0 -0.511398 7.358179 6.486237 9 7 0 3.789814 4.281836 11.978543 10 6 0 3.071507 11.759452 5.503003 11 6 0 1.463922 12.145433 4.227277 12 6 0 -0.104886 10.396158 5.145336 13 6 0 -0.064477 9.169029 4.193469 14 6 0 -1.365204 8.319471 4.372189 15 6 0 -1.373790 7.104273 3.433557 16 6 0 -1.499401 7.859328 5.800385 17 6 0 -2.209267 7.235666 8.040560 18 6 0 -0.890956 7.007090 7.765339 19 6 0 2.997857 4.744192 11.268397 20 6 0 0.109674 6.428944 8.681394 21 6 0 -0.108393 6.398423 10.064222 22 6 0 0.832831 5.843570 10.916353 23 6 0 2.017509 5.316123 10.389597 24 6 0 2.251267 5.348867 9.010507 25 6 0 1.300580 5.902547 8.167323 26 6 0 0.062497 9.652372 2.751389 27 6 0 1.188025 9.325416 1.997185 28 6 0 1.313323 9.799618 0.701612 29 6 0 0.353026 10.600209 0.105823 30 6 0 -0.775517 10.932547 0.846861 31 6 0 -0.899207 10.457738 2.141301 32 1 0 4.042623 11.816798 5.974017 33 1 0 0.794363 12.524851 3.468882 34 1 0 0.904586 7.946446 5.320444 35 1 0 -2.219792 8.957076 4.135872 36 1 0 -2.757784 7.022054 8.945780 37 1 0 -1.011560 6.825550 10.485848 38 1 0 0.658250 5.825415 11.985907 39 1 0 3.169974 4.940360 8.605393 40 1 0 1.475387 5.924209 7.098167 41 1 0 1.961317 8.705378 2.430204 42 1 0 0.485540 10.953726 -0.909413 43 1 0 -1.558829 11.555825 0.432528 44 1 0 -0.946234 11.045164 4.900748 45 1 0 -0.210250 10.061467 6.177646 46 1 0 -0.494632 6.482331 3.614680 47 1 0 -2.270411 6.502939 3.599962 48 1 0 -1.365065 7.426687 2.389985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904224 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649163 4.244126 4.789962 0.000000 5 N 5.471862 3.865903 5.515405 2.843565 0.000000 6 N 5.993647 5.175364 6.092330 3.092434 1.352359 7 N 7.660601 5.274444 5.430605 4.464439 2.190561 8 N 2.553183 5.243555 7.421307 2.764418 4.375580 9 N 9.348855 12.642898 13.126116 8.980265 10.105214 10 C 7.268987 5.814000 5.996905 4.048286 2.083785 11 C 6.607187 3.969981 5.092221 3.780200 1.344173 12 C 4.096424 3.020891 5.802515 2.419222 1.447666 13 C 4.035574 2.883999 4.879472 1.404478 2.488596 14 C 2.848917 2.997883 5.891245 2.441322 3.846280 15 C 3.717707 3.808975 5.631721 2.953900 5.045656 16 C 1.733256 4.215174 7.178934 2.944302 4.279993 17 C 1.718008 6.318608 9.539278 4.985304 5.939826 18 C 2.539608 6.326723 8.790573 4.077957 5.343037 19 C 8.191605 11.531788 12.233070 7.951270 9.114080 20 C 3.986074 7.607052 9.482229 4.744693 6.035631 21 C 4.704308 8.679845 10.820028 6.054466 7.004741 22 C 6.078622 9.902076 11.610690 6.935289 7.903215 23 C 6.760618 10.171880 11.195966 6.737081 7.951140 24 C 6.292515 9.279609 9.909303 5.591258 7.112181 25 C 4.975494 7.966984 8.981285 4.462838 6.105860 26 C 5.265219 2.373880 3.622785 2.358833 2.976219 27 C 6.429387 3.622419 2.346920 2.646327 3.596877 28 C 7.599751 4.074800 1.344893 4.030586 4.596150 29 C 7.843565 3.614754 2.351570 4.944244 5.068989 30 C 6.923842 2.342252 3.608209 4.795893 4.647098 31 C 5.599972 1.354613 4.065354 3.685075 3.637972 32 H 8.069581 6.888811 6.622571 4.774556 3.125379 33 H 6.765414 3.343804 4.897614 4.260411 2.133173 34 H 4.126958 4.781712 5.735806 0.974274 3.238931 35 H 2.848866 2.275514 6.230792 3.357466 4.114777 36 H 2.453894 7.229378 10.618138 6.047849 6.865087 37 H 4.432344 8.683956 11.343066 6.555794 7.251173 38 H 6.777323 10.756405 12.649796 7.952114 8.740905 39 H 7.114983 9.724761 9.753957 5.780297 7.444228 40 H 4.914959 7.361374 7.989374 3.627595 5.630214 41 H 6.571660 4.511202 2.587079 2.247775 3.718928 42 H 8.877737 4.500886 2.596537 5.987672 6.030881 43 H 7.363197 2.555098 4.506536 5.765311 5.380547 44 H 4.130785 2.333236 6.146498 3.360562 2.075365 45 H 3.541987 3.867943 6.737302 2.709369 2.045897 46 H 4.208330 4.652221 5.517037 2.616010 5.170123 47 H 3.467261 4.384595 6.609515 3.938460 5.954737 48 H 4.613221 3.474680 4.914448 3.348212 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473361 6.432105 0.000000 9 N 9.129188 11.227754 7.624286 0.000000 10 C 1.320055 1.359439 5.759788 9.917829 0.000000 11 C 2.203396 1.321520 5.650008 11.283973 2.088249 12 C 2.438259 3.602037 3.345532 9.962245 3.475049 13 C 3.300533 4.376043 2.955621 9.967326 4.273120 14 C 4.630539 5.868224 2.474321 10.036599 5.726832 15 C 5.748338 6.878742 3.182301 10.375246 6.761210 16 C 4.757153 6.436879 1.302955 8.885036 6.016028 17 C 6.083976 8.071759 2.305144 7.760270 7.402054 18 C 5.281107 7.384910 1.379649 6.862048 6.588188 19 C 8.206970 10.361413 6.482042 1.159860 9.080698 20 C 5.645803 7.873250 2.463316 5.387457 6.876695 21 C 6.530832 8.781836 3.726329 4.831209 7.723802 22 C 7.238212 9.493658 4.871029 3.508705 8.325484 23 C 7.162209 9.377741 5.079527 2.595296 8.155133 24 C 6.362632 8.529850 4.247540 3.509262 7.353297 25 C 5.553384 7.738642 2.868480 4.832017 6.673688 26 C 3.993038 4.275877 4.420607 11.308223 4.589695 27 C 4.333043 4.331944 5.187451 11.481921 4.665061 28 C 5.394793 4.861508 6.538510 12.796409 5.475903 29 C 6.088636 5.318862 7.208860 13.881456 6.153335 30 C 5.852523 5.269391 6.681947 13.747310 6.096148 31 C 4.873205 4.766500 5.351274 12.525974 5.363028 32 H 2.099298 2.151369 6.393806 9.638148 1.080838 33 H 3.231555 2.148748 6.124045 12.220243 3.147835 34 H 3.266687 5.016005 1.926173 8.129218 4.389520 35 H 5.106434 6.101028 3.316518 10.930723 6.141677 36 H 6.955731 8.969584 3.347922 7.718645 8.262946 37 H 6.896263 9.101460 4.065802 5.634874 8.114405 38 H 8.056683 10.295903 5.827849 3.491330 9.113981 39 H 6.623683 8.678069 4.887655 3.492276 7.492299 40 H 5.165537 7.236092 2.525480 5.645531 6.256373 41 H 4.125864 4.411706 4.937678 10.680912 4.472357 42 H 7.024664 6.025611 8.283566 14.883942 6.960998 43 H 6.651586 5.946657 7.440748 14.657058 6.869584 44 H 3.262685 3.968799 4.036919 10.875107 4.124944 45 H 2.522479 4.196084 2.737459 9.113454 3.756091 46 H 5.645148 6.910133 3.002204 9.651572 6.643126 47 H 6.656287 7.875468 3.486566 10.576400 7.732308 48 H 6.074651 6.861045 4.184820 11.331518 6.938797 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346061 1.553553 0.000000 14 C 4.760561 2.549272 1.563835 0.000000 15 C 5.839170 3.921328 2.560271 1.535517 0.000000 16 C 5.443037 2.968041 2.521210 1.506481 2.487521 17 C 7.220753 4.774878 4.810211 3.917145 4.683991 18 C 6.668276 4.355239 4.256208 3.668886 4.359692 19 C 10.329991 8.891772 8.888851 8.909355 9.277176 20 C 7.372340 5.318696 5.261165 4.931390 5.495137 21 C 8.340877 6.338560 6.491835 6.137527 6.787133 22 C 9.211704 7.410128 7.553873 7.333997 7.902580 23 C 9.215212 7.603525 7.587592 7.528084 7.942599 24 C 8.348204 6.779834 6.569639 6.589184 6.879307 25 C 7.384055 5.594665 5.322104 5.229815 5.568208 26 C 3.218322 2.512413 1.526217 2.538099 3.003512 27 C 3.605819 3.567767 2.533157 3.629262 3.682327 28 C 4.237433 4.702537 3.806447 4.778962 4.684974 29 C 4.539625 5.064387 4.351027 5.133805 5.126136 30 C 4.232422 4.383417 3.849072 4.427622 4.658820 31 C 3.575471 3.107888 2.562995 3.125092 3.625036 32 H 3.131900 4.461699 5.200894 6.636395 7.615731 33 H 1.080477 2.854904 3.538950 4.812994 5.838219 34 H 4.374856 2.655331 1.924543 2.488028 3.075808 35 H 4.872754 2.750055 2.166478 1.092111 2.154494 36 H 8.144697 5.732872 5.869230 4.953817 5.683907 37 H 8.578979 6.487863 6.781069 6.303467 7.067087 38 H 10.039327 8.262414 8.510240 8.263376 8.882982 39 H 8.601837 7.243096 6.914361 7.064435 7.216384 40 H 6.851699 5.129244 4.619233 4.608383 4.789544 41 H 3.912908 3.807870 2.725420 3.871172 3.833170 42 H 5.363113 6.108966 5.433881 6.185456 6.093996 43 H 4.887206 5.066492 4.698357 5.102196 5.371846 44 H 2.733681 1.090367 2.190347 2.807902 4.226828 45 H 3.309034 1.090314 2.180517 2.761910 4.198672 46 H 6.023450 4.220528 2.781795 2.169516 1.092033 47 H 6.795331 4.715383 3.510903 2.171526 1.092348 48 H 5.800464 4.242378 2.824862 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613661 5.702192 0.000000 20 C 3.596572 2.537510 1.474676 4.227597 0.000000 21 C 4.716933 3.034774 2.503546 3.719584 1.400250 22 C 5.972915 4.411629 3.775461 2.453549 2.420880 23 C 6.316440 5.202716 4.266763 1.435436 2.792161 24 C 5.538484 4.939350 3.764799 2.453792 2.421013 25 C 4.155872 3.756634 2.486852 3.720108 1.399863 26 C 3.866640 6.243133 5.748590 10.258947 6.749642 27 C 4.882212 7.240928 6.555029 10.498499 7.364172 28 C 6.137884 8.534791 7.909064 11.834354 8.745692 29 C 6.585738 8.991416 8.551385 12.879873 9.539344 30 C 5.874187 8.214127 7.955368 12.694192 9.079973 31 C 4.527788 6.848304 6.598246 11.451446 7.747376 32 H 6.812176 8.021440 7.119152 8.896278 7.199094 33 H 5.697750 7.609042 7.193436 11.235056 8.049792 34 H 2.452974 4.195274 3.175511 7.072083 3.772357 35 H 2.120051 4.267312 4.329120 9.790054 5.699090 36 H 3.489708 1.079779 2.208780 6.611400 2.940068 37 H 4.822888 2.753567 2.729226 4.584742 2.161139 38 H 6.859515 5.077127 4.648612 2.675374 3.403673 39 H 6.179927 5.875687 4.633380 2.675761 3.403981 40 H 3.778662 4.023021 2.686509 4.593601 2.150938 41 H 4.904129 7.143523 6.283575 9.740589 6.905657 42 H 7.650926 10.059223 9.629226 13.898529 10.611244 43 H 6.517784 8.773198 8.654893 13.585941 9.854573 44 H 3.356321 5.095680 4.951261 9.788006 6.059515 45 H 2.579468 3.930861 3.509038 8.030013 4.423384 46 H 2.771820 4.805820 4.202430 8.590576 5.102903 47 H 2.697427 4.501060 4.416722 9.468513 5.611705 48 H 3.440356 5.716482 5.412511 10.249735 6.538514 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005930 9.042512 8.998186 7.904899 6.702714 27 C 8.679002 9.581282 9.337829 8.132042 7.056862 28 C 10.062200 10.964584 10.698348 9.472415 8.421648 29 C 10.818393 11.820464 11.681099 10.510628 9.378361 30 C 10.293837 11.396452 11.419677 10.343308 9.121416 31 C 8.937344 10.064395 10.147799 9.122064 7.867767 32 H 7.957355 8.391001 8.115245 7.366367 6.878063 33 H 9.046911 10.005289 10.067678 9.182969 8.135508 34 H 5.091751 5.978413 5.818377 4.709303 3.526904 35 H 6.793382 8.061472 8.385722 7.534693 6.162447 36 H 2.942636 4.261983 5.272403 5.281509 4.281309 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239173 9.026524 8.651135 7.392606 6.419265 42 H 11.896395 12.887320 12.719950 11.529833 10.419492 43 H 11.021438 12.176226 12.282805 11.252772 9.998141 44 H 6.996831 8.149181 8.469543 7.717639 6.493473 45 H 5.341698 6.429153 6.724710 6.024348 4.851601 46 H 6.461642 7.448798 7.319180 6.159517 4.928031 47 H 6.817031 7.974613 8.117508 7.145030 5.828656 48 H 7.844136 8.946281 8.938125 7.824737 6.542652 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559809 5.492805 6.270274 7.037678 7.091128 33 H 3.049845 3.543620 3.918417 3.899896 3.446005 34 H 3.196771 3.609148 4.993488 5.876985 5.634935 35 H 2.758455 4.040158 4.998692 5.055747 4.099513 36 H 7.296782 8.316120 9.604950 10.031210 9.209442 37 H 8.304600 9.118383 10.487203 11.129019 10.480134 38 H 10.013833 10.597417 11.981599 12.807350 12.337619 39 H 8.131964 8.174671 9.461992 10.593006 10.567309 40 H 5.898300 6.137654 7.480707 8.486315 8.320387 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752663 3.992903 4.928461 4.987722 4.059042 45 H 3.461357 4.469139 5.690060 6.121647 5.430983 46 H 3.332391 3.678418 4.770646 5.476086 5.248252 47 H 4.010170 4.743000 5.666716 5.989913 5.425468 48 H 2.668749 3.205890 3.956661 4.270887 3.875545 31 32 33 34 35 31 C 0.000000 32 H 6.399878 0.000000 33 H 2.983891 4.162719 0.000000 34 H 4.434773 5.025341 4.939860 0.000000 35 H 2.823871 7.125632 4.717947 3.490891 0.000000 36 H 7.845965 8.835524 8.537853 5.235505 5.212385 37 H 9.101477 8.415102 9.218525 5.622226 6.806278 38 H 10.990922 9.137477 10.837005 6.999132 8.928240 39 H 9.422536 7.414247 9.463180 4.995941 8.072187 40 H 7.124753 6.525107 7.563331 2.752373 5.623862 41 H 3.367021 5.154743 4.126621 3.169566 4.522646 42 H 3.386795 7.796110 4.661895 6.930401 6.063030 43 H 2.135603 7.883684 3.961814 6.556505 4.572213 44 H 2.821671 5.161010 2.696181 3.633694 2.562635 45 H 4.113852 4.605386 3.796697 2.539875 3.070306 46 H 4.258919 7.389837 6.180195 2.647844 3.061402 47 H 4.432644 8.586480 6.758213 3.889008 2.512479 48 H 3.076709 7.833355 5.640782 3.742868 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726903 2.457379 0.000000 39 H 6.291870 4.957346 4.303482 0.000000 40 H 4.747492 4.298105 4.956559 2.472107 0.000000 41 H 8.219259 8.790060 10.064970 7.332746 5.455356 42 H 11.095135 12.212089 13.878713 11.571443 9.507743 43 H 9.719466 11.124039 13.085626 11.529166 9.238631 44 H 5.985768 7.000197 8.945370 8.242342 6.075943 45 H 4.836375 5.447372 7.241155 6.598909 4.561319 46 H 5.816681 6.899128 8.475737 6.380770 4.040688 47 H 5.393031 7.007440 8.908433 7.556043 5.157846 48 H 6.714301 8.125844 9.936780 8.085771 5.700227 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475717 5.984672 4.538836 0.000000 45 H 4.538502 7.176814 6.087541 1.771949 0.000000 46 H 3.518040 6.435956 6.082677 4.762076 4.411336 47 H 4.911883 6.909359 6.005884 4.906863 4.853024 48 H 3.563914 5.172115 4.573725 4.424108 4.756264 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729730 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4762842727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338280222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000018 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2263 856. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000017 0.000001914 0.000001208 2 9 0.000000356 0.000001855 0.000001209 3 9 -0.000001575 -0.000000537 -0.000000688 4 8 -0.000000568 -0.000000299 -0.000000273 5 7 0.000001718 -0.000000504 -0.000000004 6 7 0.000001359 -0.000000971 -0.000000222 7 7 0.000002303 -0.000001331 -0.000000487 8 7 -0.000000493 0.000000559 0.000000335 9 7 -0.000000020 -0.000003134 -0.000001983 10 6 0.000002046 -0.000001828 -0.000000683 11 6 0.000001735 -0.000000679 0.000000123 12 6 0.000001128 0.000000359 0.000000504 13 6 -0.000000067 0.000000620 0.000000184 14 6 -0.000000487 0.000001218 0.000000673 15 6 -0.000001689 0.000001303 0.000000428 16 6 -0.000000146 0.000000960 0.000000661 17 6 0.000000364 0.000001230 0.000000839 18 6 0.000000006 0.000000444 0.000000059 19 6 -0.000000343 -0.000002335 -0.000001835 20 6 -0.000000062 -0.000000193 -0.000000214 21 6 0.000000562 -0.000000465 -0.000000031 22 6 0.000000646 -0.000001097 -0.000000688 23 6 -0.000000066 -0.000001800 -0.000000937 24 6 -0.000000590 -0.000001735 -0.000001080 25 6 -0.000000441 -0.000000982 -0.000000705 26 6 -0.000000383 0.000000550 0.000000286 27 6 -0.000000819 0.000000010 -0.000000201 28 6 -0.000001049 0.000000010 -0.000000162 29 6 -0.000000880 0.000000746 0.000000284 30 6 -0.000000357 0.000001314 0.000000777 31 6 0.000000019 0.000001172 0.000000751 32 1 0.000002297 -0.000002393 -0.000001006 33 1 0.000001751 -0.000000037 0.000000349 34 1 -0.000000386 -0.000000381 -0.000000329 35 1 -0.000000279 0.000001865 0.000001113 36 1 0.000000340 0.000001471 0.000001020 37 1 0.000000865 0.000000113 0.000000321 38 1 0.000000862 -0.000001126 -0.000000546 39 1 -0.000001077 -0.000002272 -0.000001656 40 1 -0.000000982 -0.000001005 -0.000000800 41 1 -0.000001072 -0.000000541 -0.000000635 42 1 -0.000001010 0.000000810 0.000000270 43 1 -0.000000073 0.000001891 0.000001135 44 1 0.000001363 0.000000885 0.000000871 45 1 0.000001275 0.000000178 0.000000439 46 1 -0.000002106 0.000000779 0.000000084 47 1 -0.000002059 0.000001910 0.000000719 48 1 -0.000001896 0.000001478 0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003134 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000340 RMS 0.000000088 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 DE= -1.13D-10 DEPred=-1.40D-10 R= 8.08D-01 Trust test= 8.08D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00018 0.00060 0.00123 0.00209 Eigenvalues --- 0.00471 0.00666 0.00938 0.01237 0.01294 Eigenvalues --- 0.01481 0.01605 0.01865 0.01941 0.01976 Eigenvalues --- 0.02023 0.02096 0.02115 0.02139 0.02164 Eigenvalues --- 0.02186 0.02222 0.02234 0.02241 0.02262 Eigenvalues --- 0.02304 0.02334 0.02390 0.02466 0.02531 Eigenvalues --- 0.02706 0.02951 0.03323 0.03692 0.03901 Eigenvalues --- 0.04475 0.04854 0.04934 0.05275 0.05417 Eigenvalues --- 0.05584 0.05963 0.06130 0.06628 0.07205 Eigenvalues --- 0.07908 0.08592 0.08896 0.09277 0.10984 Eigenvalues --- 0.11906 0.13221 0.13639 0.14575 0.15124 Eigenvalues --- 0.15133 0.15495 0.15643 0.15840 0.15939 Eigenvalues --- 0.15989 0.15994 0.16064 0.16159 0.16422 Eigenvalues --- 0.16755 0.17998 0.18926 0.19817 0.20360 Eigenvalues --- 0.21593 0.21943 0.22250 0.22594 0.22713 Eigenvalues --- 0.23001 0.23099 0.23654 0.24487 0.24648 Eigenvalues --- 0.24819 0.25232 0.25313 0.26126 0.26767 Eigenvalues --- 0.27006 0.29430 0.29725 0.29942 0.30449 Eigenvalues --- 0.32155 0.32266 0.33766 0.34385 0.34546 Eigenvalues --- 0.34575 0.34704 0.35002 0.35342 0.35408 Eigenvalues --- 0.35505 0.35551 0.35592 0.35607 0.35711 Eigenvalues --- 0.35779 0.36012 0.36180 0.37094 0.37454 Eigenvalues --- 0.38478 0.39995 0.40674 0.41514 0.42180 Eigenvalues --- 0.42916 0.43306 0.43813 0.45097 0.45170 Eigenvalues --- 0.45742 0.46684 0.47090 0.47510 0.47826 Eigenvalues --- 0.48620 0.49536 0.49647 0.50892 0.51382 Eigenvalues --- 0.52647 0.53557 0.53883 0.57045 0.60197 Eigenvalues --- 0.62321 0.67402 1.27118 Eigenvalue 1 is 1.67D-11 Eigenvector: D76 D74 D5 D75 D73 1 0.32484 0.29914 -0.26725 0.25371 0.22802 A85 D7 D13 D6 D67 1 0.22798 -0.21845 0.20638 -0.19405 0.15121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 99 98 97 96 95 RFO step: Lambda=-5.59719966D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.06188 0.21547 -0.44588 0.04009 0.12844 Iteration 1 RMS(Cart)= 0.00007163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 -0.00002 -0.00002 3.27536 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55984 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00001 0.00001 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 -0.00001 -0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 -0.00001 -0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00001 0.00001 1.86063 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 -0.00001 -0.00001 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00001 0.00001 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15146 0.00000 0.00000 -0.00001 -0.00001 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 -0.00002 -0.00002 1.86027 A18 1.93134 0.00000 0.00000 0.00001 0.00001 1.93135 A19 1.91787 0.00000 0.00000 0.00000 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00001 0.00001 1.89710 A21 1.91353 0.00000 0.00000 -0.00001 -0.00001 1.91352 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00001 0.00001 1.90810 A26 1.92754 0.00000 0.00000 -0.00001 -0.00001 1.92753 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91484 0.00000 0.00000 -0.00001 -0.00001 1.91482 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 -0.00001 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00001 0.00001 2.14641 A41 2.15192 0.00000 0.00000 -0.00001 -0.00001 2.15191 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 -0.00001 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 -0.00001 -0.00001 2.09599 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09285 0.00000 0.00000 0.00001 0.00001 2.09287 A59 2.09848 0.00000 0.00000 -0.00001 -0.00001 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00001 0.00001 2.09158 A66 2.09924 0.00000 0.00000 -0.00001 -0.00001 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00001 0.00001 2.04378 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11827 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00001 0.00026 D2 3.12762 0.00000 0.00000 -0.00001 -0.00001 3.12760 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11310 0.00000 0.00000 0.00001 0.00001 -3.11309 D5 1.26448 0.00000 0.00000 0.00002 0.00002 1.26450 D6 -0.84895 0.00000 0.00000 0.00002 0.00002 -0.84893 D7 -2.94999 0.00000 0.00000 0.00002 0.00002 -2.94996 D8 0.00508 0.00000 0.00000 0.00001 0.00001 0.00509 D9 3.08667 0.00000 0.00000 0.00003 0.00002 3.08670 D10 -0.00608 0.00000 0.00000 -0.00001 -0.00001 -0.00610 D11 -3.14014 0.00000 0.00000 -0.00001 -0.00001 -3.14015 D12 -3.08132 0.00000 0.00000 -0.00003 -0.00003 -3.08135 D13 0.06781 0.00000 0.00000 -0.00003 -0.00003 0.06778 D14 -1.58258 0.00000 -0.00001 -0.00002 -0.00002 -1.58261 D15 2.55898 0.00000 -0.00001 -0.00003 -0.00003 2.55894 D16 0.51528 0.00000 -0.00001 -0.00003 -0.00004 0.51524 D17 1.48601 0.00000 -0.00001 0.00000 0.00000 1.48601 D18 -0.65561 0.00000 -0.00001 -0.00001 -0.00002 -0.65562 D19 -2.69931 0.00000 -0.00001 -0.00001 -0.00002 -2.69933 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 -0.00001 -0.00001 -3.13535 D24 0.00412 0.00000 0.00000 0.00001 0.00001 0.00413 D25 3.13783 0.00000 0.00000 0.00001 0.00001 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 -0.00001 -0.00853 D27 -3.13583 0.00000 0.00000 0.00001 0.00001 -3.13582 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95272 0.00000 0.00000 -0.00007 -0.00008 0.95265 D31 3.07486 0.00000 0.00000 -0.00007 -0.00007 3.07478 D32 -1.09202 0.00000 0.00000 -0.00007 -0.00008 -1.09210 D33 3.07681 0.00000 0.00000 -0.00007 -0.00007 3.07674 D34 -1.08424 0.00000 0.00000 -0.00007 -0.00007 -1.08431 D35 1.03207 0.00000 0.00000 -0.00007 -0.00007 1.03200 D36 -1.11122 0.00000 0.00000 -0.00005 -0.00005 -1.11127 D37 1.01091 0.00000 0.00000 -0.00005 -0.00005 1.01086 D38 3.12722 0.00000 0.00000 -0.00005 -0.00005 3.12717 D39 -1.04233 0.00000 0.00000 -0.00002 -0.00002 -1.04235 D40 1.08946 0.00000 0.00000 -0.00002 -0.00002 1.08944 D41 -3.13060 0.00000 0.00000 -0.00001 -0.00002 -3.13061 D42 3.12830 0.00000 0.00000 -0.00001 -0.00001 3.12829 D43 -1.02310 0.00000 0.00000 -0.00001 -0.00001 -1.02311 D44 1.04003 0.00000 0.00000 0.00000 -0.00001 1.04002 D45 1.02373 0.00000 0.00000 -0.00001 -0.00001 1.02372 D46 -3.12767 0.00000 0.00000 -0.00001 -0.00002 -3.12768 D47 -1.06454 0.00000 0.00000 -0.00001 -0.00001 -1.06455 D48 -0.02879 0.00000 0.00000 0.00005 0.00005 -0.02874 D49 -3.13849 0.00000 0.00000 0.00004 0.00004 -3.13846 D50 2.04345 0.00000 0.00000 0.00004 0.00004 2.04349 D51 -1.06625 0.00000 0.00000 0.00003 0.00003 -1.06623 D52 -2.13104 0.00000 -0.00001 0.00004 0.00004 -2.13100 D53 1.04244 0.00000 -0.00001 0.00003 0.00003 1.04247 D54 1.00705 0.00000 0.00000 0.00001 0.00001 1.00706 D55 3.10352 0.00000 0.00000 0.00001 0.00001 3.10353 D56 -1.08916 0.00000 0.00000 0.00002 0.00002 -1.08915 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00001 0.00001 3.05544 D60 3.08502 0.00000 0.00000 0.00001 0.00001 3.08502 D61 -1.10170 0.00000 0.00000 0.00001 0.00001 -1.10170 D62 0.98880 0.00000 0.00000 0.00001 0.00001 0.98881 D63 2.36967 0.00000 0.00000 0.00003 0.00003 2.36970 D64 -0.78751 0.00000 0.00000 0.00001 0.00001 -0.78750 D65 -1.76457 0.00000 0.00000 0.00004 0.00003 -1.76454 D66 1.36143 0.00000 0.00000 0.00002 0.00001 1.36144 D67 0.30964 0.00000 0.00000 0.00003 0.00003 0.30967 D68 -2.84754 0.00000 0.00000 0.00001 0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 -0.00001 -0.00001 3.10444 D72 -0.02644 0.00000 0.00000 -0.00001 -0.00001 -0.02646 D73 2.83196 0.00000 0.00000 -0.00006 -0.00006 2.83190 D74 -0.30741 0.00000 0.00000 -0.00006 -0.00006 -0.30747 D75 -0.32082 0.00000 0.00000 -0.00006 -0.00006 -0.32088 D76 2.82299 0.00000 0.00000 -0.00005 -0.00006 2.82294 D77 3.13259 0.00000 0.00000 0.00001 0.00000 3.13260 D78 -0.02753 0.00000 0.00000 0.00001 0.00001 -0.02752 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 -0.00001 -0.00001 -3.13624 D82 -0.00116 0.00000 0.00000 -0.00001 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 -0.00001 -0.00001 0.01590 D89 3.13797 0.00000 0.00000 -0.00001 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 -0.00002 -0.00002 -3.10968 D102 0.02721 0.00000 0.00000 -0.00001 -0.00001 0.02720 D103 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00175 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02213 D106 3.10873 0.00000 0.00000 0.00003 0.00003 3.10875 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00002 0.00002 -0.00192 D109 3.13917 0.00000 0.00000 0.00001 0.00001 3.13917 D110 -0.00044 0.00000 0.00000 -0.00001 -0.00001 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 -0.00001 -0.00001 -3.13728 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14022 0.00000 0.00000 0.00001 0.00001 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00070 D123 -0.00873 0.00000 0.00000 0.00001 0.00001 -0.00873 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 0.000489 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-2.479223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992917 7.927672 6.677253 2 9 0 -2.006958 10.812411 2.835631 3 9 0 2.412053 9.469246 -0.000075 4 8 0 1.072987 8.393495 4.471311 5 7 0 1.117237 11.169757 5.084455 6 7 0 2.151768 10.906593 5.914733 7 7 0 2.699601 12.550970 4.462421 8 7 0 -0.511400 7.358201 6.486220 9 7 0 3.789854 4.281908 11.978531 10 6 0 3.071486 11.759410 5.503191 11 6 0 1.464017 12.145410 4.227338 12 6 0 -0.104912 10.396203 5.145322 13 6 0 -0.064490 9.169069 4.193467 14 6 0 -1.365208 8.319498 4.372187 15 6 0 -1.373787 7.104298 3.433555 16 6 0 -1.499414 7.859341 5.800373 17 6 0 -2.209276 7.235613 8.040528 18 6 0 -0.890956 7.007076 7.765314 19 6 0 2.997890 4.744245 11.268382 20 6 0 0.109685 6.428940 8.681361 21 6 0 -0.108360 6.398458 10.064192 22 6 0 0.832873 5.843620 10.916322 23 6 0 2.017539 5.316153 10.389568 24 6 0 2.251274 5.348861 9.010476 25 6 0 1.300577 5.902524 8.167287 26 6 0 0.062478 9.652391 2.751381 27 6 0 1.187991 9.325395 1.997176 28 6 0 1.313281 9.799557 0.701588 29 6 0 0.352987 10.600139 0.105784 30 6 0 -0.775541 10.932521 0.846832 31 6 0 -0.899219 10.457762 2.141288 32 1 0 4.042569 11.816739 5.974275 33 1 0 0.794531 12.524833 3.468880 34 1 0 0.904590 7.946501 5.320458 35 1 0 -2.219799 8.957100 4.135867 36 1 0 -2.757797 7.021961 8.945734 37 1 0 -1.011522 6.825601 10.485817 38 1 0 0.658311 5.825494 11.985881 39 1 0 3.169972 4.940340 8.605361 40 1 0 1.475366 5.924158 7.098127 41 1 0 1.961275 8.705353 2.430205 42 1 0 0.485486 10.953617 -0.909467 43 1 0 -1.558851 11.555793 0.432485 44 1 0 -0.946224 11.045244 4.900692 45 1 0 -0.210323 10.061514 6.177630 46 1 0 -0.494631 6.482355 3.614688 47 1 0 -2.270410 6.502961 3.599950 48 1 0 -1.365048 7.426706 2.389983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904274 0.000000 3 F 8.727936 5.419684 0.000000 4 O 4.649166 4.244133 4.789951 0.000000 5 N 5.471883 3.865941 5.515499 2.843508 0.000000 6 N 5.993597 5.175398 6.092509 3.092394 1.352357 7 N 7.660622 5.274536 5.430799 4.464365 2.190559 8 N 2.553178 5.243573 7.421261 2.764412 4.375542 9 N 9.348856 12.642908 13.126073 8.980248 10.105129 10 C 7.268950 5.814059 5.997136 4.048229 2.083775 11 C 6.607244 3.970063 5.092312 3.780118 1.344174 12 C 4.096466 3.020875 5.802540 2.419210 1.447667 13 C 4.035586 2.884003 4.879463 1.404480 2.488592 14 C 2.848912 2.997910 5.891205 2.441331 3.846276 15 C 3.717675 3.809005 5.631641 2.953924 5.045654 16 C 1.733246 4.215201 7.178897 2.944312 4.279984 17 C 1.718009 6.318652 9.539239 4.985303 5.939827 18 C 2.539609 6.326753 8.790529 4.077951 5.343010 19 C 8.191608 11.531801 12.233027 7.951255 9.114001 20 C 3.986074 7.607073 9.482177 4.744676 6.035582 21 C 4.704308 8.679848 10.819967 6.054426 7.004654 22 C 6.078622 9.902076 11.610629 6.935250 7.903119 23 C 6.760620 10.171893 11.195915 6.737061 7.951067 24 C 6.292514 9.279635 9.909261 5.591259 7.112139 25 C 4.975492 7.967016 8.981241 4.462844 6.105835 26 C 5.265223 2.373881 3.622782 2.358836 2.976265 27 C 6.429366 3.622419 2.346920 2.646319 3.596938 28 C 7.599728 4.074800 1.344893 4.030578 4.596238 29 C 7.843555 3.614756 2.351570 4.944239 5.069093 30 C 6.923850 2.342250 3.608210 4.795889 4.647186 31 C 5.599992 1.354612 4.065356 3.685078 3.638030 32 H 8.069516 6.888871 6.622852 4.774507 3.125369 33 H 6.765525 3.343910 4.897615 4.260324 2.133179 34 H 4.126962 4.781728 5.735788 0.974275 3.238873 35 H 2.848873 2.275543 6.230760 3.357471 4.114788 36 H 2.453895 7.229429 10.618100 6.047849 6.865099 37 H 4.432340 8.683945 11.342999 6.555741 7.251070 38 H 6.777326 10.756397 12.649730 7.952065 8.740792 39 H 7.114981 9.724794 9.753920 5.780311 7.444202 40 H 4.914953 7.361418 7.989336 3.627629 5.630226 41 H 6.571623 4.511201 2.587082 2.247760 3.718969 42 H 8.877723 4.500886 2.596538 5.987667 6.030997 43 H 7.363215 2.555098 4.506535 5.765311 5.380640 44 H 4.130906 2.333205 6.146488 3.360559 2.075366 45 H 3.541997 3.867907 6.737334 2.709372 2.045886 46 H 4.208287 4.652252 5.516959 2.616043 5.170113 47 H 3.467220 4.384626 6.609424 3.938488 5.954737 48 H 4.613200 3.474715 4.914349 3.348226 5.237590 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 4.473271 6.432041 0.000000 9 N 9.129043 11.227553 7.624293 0.000000 10 C 1.320055 1.359437 5.759693 9.917616 0.000000 11 C 2.203400 1.321518 5.649973 11.283846 2.088242 12 C 2.438257 3.602037 3.345549 9.962256 3.475041 13 C 3.300537 4.376047 2.955620 9.967323 4.273124 14 C 4.630511 5.868234 2.474311 10.036596 5.726816 15 C 5.748324 6.878757 3.182285 10.375243 6.761206 16 C 4.757095 6.436865 1.302958 8.885044 6.015977 17 C 6.083897 8.071737 2.305142 7.760271 7.401977 18 C 5.281009 7.384847 1.379649 6.862049 6.588082 19 C 8.206828 10.361228 6.482049 1.159859 9.080495 20 C 5.645681 7.873143 2.463315 5.387459 6.876550 21 C 6.530657 8.781679 3.726316 4.831206 7.723598 22 C 7.238030 9.493475 4.871020 3.508698 8.325260 23 C 7.162067 9.377573 5.079530 2.595296 8.154940 24 C 6.362540 8.529723 4.247551 3.509268 7.353158 25 C 5.553309 7.738549 2.868492 4.832026 6.673578 26 C 3.993113 4.275961 4.420596 11.308214 4.589784 27 C 4.333163 4.332059 5.187417 11.481894 4.665203 28 C 5.394948 4.861689 6.538474 12.796378 5.476102 29 C 6.088794 5.319081 7.208834 13.881434 6.153547 30 C 5.852643 5.269580 6.681933 13.747298 6.096314 31 C 4.873280 4.766622 5.351272 12.525970 5.363132 32 H 2.099295 2.151363 6.393691 9.637874 1.080837 33 H 3.231561 2.148743 6.124042 12.220144 3.147828 34 H 3.266613 5.015917 1.926169 8.129201 4.389430 35 H 5.106416 6.101068 3.316514 10.930723 6.141678 36 H 6.955658 8.969573 3.347920 7.718644 8.262873 37 H 6.896065 9.101295 4.065779 5.634871 8.114184 38 H 8.056477 10.295695 5.827837 3.491313 9.113728 39 H 6.623625 8.677955 4.887670 3.492286 7.492188 40 H 5.165520 7.236044 2.525500 5.645545 6.256323 41 H 4.125976 4.411780 4.937631 10.680875 4.472480 42 H 7.024842 6.025863 8.283537 14.883918 6.961241 43 H 6.651705 5.946862 7.440741 14.657053 6.869755 44 H 3.262676 3.968795 4.036986 10.875153 4.124928 45 H 2.522448 4.196068 2.737477 9.113490 3.756060 46 H 5.645132 6.910127 3.002179 9.651561 6.643112 47 H 6.656264 7.875486 3.486560 10.576411 7.732298 48 H 6.074658 6.861082 4.184802 11.331505 6.938819 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346055 1.553551 0.000000 14 C 4.760578 2.549272 1.563835 0.000000 15 C 5.839181 3.921330 2.560274 1.535517 0.000000 16 C 5.443046 2.968063 2.521219 1.506477 2.487508 17 C 7.220776 4.774923 4.810222 3.917139 4.683960 18 C 6.668257 4.355273 4.256213 3.668880 4.359668 19 C 10.329875 8.891787 8.888850 8.909353 9.277171 20 C 7.372284 5.318722 5.261164 4.931380 5.495113 21 C 8.340785 6.338553 6.491812 6.137507 6.787110 22 C 9.211592 7.410121 7.553851 7.333979 7.902560 23 C 9.215109 7.603541 7.587588 7.528077 7.942586 24 C 8.348129 6.779874 6.569652 6.589185 6.879293 25 C 7.384006 5.594714 5.322121 5.229815 5.568186 26 C 3.218370 2.512416 1.526215 2.538090 3.003497 27 C 3.605870 3.567780 2.533147 3.629232 3.682277 28 C 4.237530 4.702556 3.806439 4.778930 4.684911 29 C 4.539763 5.064406 4.351022 5.133781 5.126082 30 C 4.232557 4.383423 3.849068 4.427609 4.658790 31 C 3.575562 3.107883 2.562994 3.125096 3.625037 32 H 3.131892 4.461691 5.200901 6.636372 7.615725 33 H 1.080477 2.854912 3.538940 4.813032 5.838241 34 H 4.374781 2.655335 1.924551 2.488037 3.075827 35 H 4.872801 2.750048 2.166473 1.092112 2.154497 36 H 8.144736 5.732926 5.869244 4.953811 5.683870 37 H 8.578882 6.487836 6.781031 6.303435 7.067057 38 H 10.039198 8.262392 8.510209 8.263354 8.882963 39 H 8.601768 7.243147 6.914384 7.064442 7.216373 40 H 6.851681 5.129319 4.619270 4.608391 4.789518 41 H 3.912920 3.807882 2.725408 3.871132 3.833109 42 H 5.363269 6.108990 5.433877 6.185428 6.093931 43 H 4.887359 5.066500 4.698356 5.102190 5.371822 44 H 2.733685 1.090369 2.190356 2.807946 4.226862 45 H 3.309029 1.090315 2.180512 2.761885 4.198657 46 H 6.023440 4.220536 2.781805 2.169517 1.092033 47 H 6.795350 4.715388 3.510908 2.171531 1.092349 48 H 5.800487 4.242375 2.824860 2.173985 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431302 0.000000 18 C 2.226560 1.365994 0.000000 19 C 7.734900 6.613663 5.702194 0.000000 20 C 3.596573 2.537513 1.474675 4.227599 0.000000 21 C 4.716923 3.034781 2.503540 3.719581 1.400248 22 C 5.972908 4.411634 3.775457 2.453542 2.420878 23 C 6.316445 5.202720 4.266765 1.435437 2.792163 24 C 5.538496 4.939346 3.764800 2.453800 2.421010 25 C 4.155883 3.756629 2.486852 3.720117 1.399860 26 C 3.866638 6.243136 5.748587 10.258940 6.749632 27 C 4.882189 7.240905 6.555000 10.498472 7.364138 28 C 6.137858 8.534767 7.909034 11.834323 8.745655 29 C 6.585720 8.991406 8.551368 12.879852 9.539320 30 C 5.874181 8.214133 7.955365 12.694181 9.079962 31 C 4.527795 6.848322 6.598255 11.451444 7.747377 32 H 6.812108 8.021326 7.119013 8.896015 7.198908 33 H 5.697795 7.609117 7.193459 11.234971 8.049776 34 H 2.452988 4.195271 3.175504 7.072068 3.772338 35 H 2.120049 4.267317 4.329122 9.790056 5.699088 36 H 3.489704 1.079779 2.208780 6.611400 2.940072 37 H 4.822866 2.753573 2.729213 4.584739 2.161135 38 H 6.859506 5.077136 4.648607 2.675356 3.403672 39 H 6.179943 5.875681 4.633381 2.675770 3.403977 40 H 3.778679 4.023012 2.686509 4.593615 2.150935 41 H 4.904094 7.143483 6.283530 9.740551 6.905606 42 H 7.650904 10.059210 9.629206 13.898506 10.611217 43 H 6.517784 8.773215 8.654899 13.585938 9.854572 44 H 3.356401 5.095798 4.951355 9.788059 6.059593 45 H 2.579467 3.930893 3.509073 8.030052 4.423423 46 H 2.771804 4.805773 4.202392 8.590562 5.102864 47 H 2.697417 4.501027 4.416704 9.468522 5.611690 48 H 3.440347 5.716458 5.412489 10.249722 6.538487 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407635 1.399687 0.000000 24 C 2.789238 2.426705 1.399141 0.000000 25 C 2.414395 2.789159 2.407571 1.386122 0.000000 26 C 8.005902 9.042484 8.998174 7.904902 6.702719 27 C 8.678953 9.581233 9.337795 8.132021 7.056840 28 C 10.062151 10.964534 10.698310 9.472388 8.421620 29 C 10.818357 11.820427 11.681073 10.510611 9.378345 30 C 10.293813 11.396427 11.419663 10.343305 9.121415 31 C 8.937327 10.064377 10.147795 9.122073 7.867780 32 H 7.957098 8.390717 8.114997 7.366186 6.877919 33 H 9.046869 10.005223 10.067609 9.182917 8.135484 34 H 5.091711 5.978373 5.818356 4.709302 3.526909 35 H 6.793369 8.061460 8.385721 7.534699 6.162453 36 H 2.942655 4.261997 5.272407 5.281501 4.281298 37 H 1.084398 2.133404 3.385692 3.873400 3.401977 38 H 2.146849 1.083862 2.157578 3.408481 3.872995 39 H 3.873211 3.408590 2.157019 1.083980 2.147637 40 H 3.395688 3.872712 3.390754 2.142447 1.083570 41 H 8.239109 9.026461 8.651087 7.392571 6.419228 42 H 11.896358 12.887282 12.719921 11.529812 10.419472 43 H 11.021424 12.176210 12.282800 11.252776 9.998147 44 H 6.996883 8.149226 8.469601 7.717713 6.493561 45 H 5.341699 6.429160 6.724749 6.024415 4.851676 46 H 6.461605 7.448765 7.319155 6.159491 4.927995 47 H 6.817023 7.974609 8.117508 7.145023 5.828639 48 H 7.844109 8.946255 8.938104 7.824714 6.542624 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405788 1.385307 0.000000 29 C 2.825209 2.428903 1.384948 0.000000 30 C 2.443014 2.785966 2.380731 1.390397 0.000000 31 C 1.394882 2.378964 2.720501 2.394069 1.384308 32 H 5.559908 5.492971 6.270508 7.037920 7.091312 33 H 3.049858 3.543604 3.918435 3.899977 3.446117 34 H 3.196775 3.609136 4.993476 5.876979 5.634935 35 H 2.758445 4.040133 4.998666 5.055727 4.099503 36 H 7.296789 8.316099 9.604929 10.031204 9.209454 37 H 8.304560 9.118324 10.487146 11.128975 10.480100 38 H 10.013798 10.597362 11.981545 12.807308 12.337587 39 H 8.131976 8.174660 9.461972 10.592995 10.567312 40 H 5.898319 6.137645 7.480688 8.486306 8.320395 41 H 2.146034 1.081634 2.145994 3.402901 3.867493 42 H 3.908188 3.404878 2.147696 1.083161 2.162226 43 H 3.410120 3.868859 3.377265 2.162204 1.083386 44 H 2.752646 3.992889 4.928445 4.987706 4.059018 45 H 3.461356 4.469155 5.690081 6.121662 5.430979 46 H 3.332386 3.678374 4.770589 5.476039 5.248230 47 H 4.010155 4.742947 5.666646 5.989847 5.425430 48 H 2.668728 3.205826 3.956581 4.270817 3.875509 31 32 33 34 35 31 C 0.000000 32 H 6.399991 0.000000 33 H 2.983970 4.162710 0.000000 34 H 4.434781 5.025249 4.939795 0.000000 35 H 2.823874 7.125625 4.718027 3.490899 0.000000 36 H 7.845988 8.835409 8.537949 5.235502 5.212392 37 H 9.101448 8.414826 9.218486 5.622173 6.806253 38 H 10.990897 9.137156 10.836928 6.999084 8.928224 39 H 9.422553 7.414102 9.463123 4.995953 8.072198 40 H 7.124778 6.525035 7.563325 2.752410 5.623875 41 H 3.367022 5.154895 4.126568 3.169543 4.522614 42 H 3.386796 7.796392 4.661990 6.930394 6.063007 43 H 2.135601 7.883872 3.961961 6.556509 4.572209 44 H 2.821641 5.160992 2.696201 3.633720 2.562673 45 H 4.113836 4.605351 3.796709 2.539893 3.070264 46 H 4.258927 7.389823 6.180189 2.647866 3.061405 47 H 4.432641 8.586463 6.758253 3.889033 2.512482 48 H 3.076710 7.833381 5.640806 3.742877 2.474029 36 37 38 39 40 36 H 0.000000 37 H 2.336640 0.000000 38 H 4.726925 2.457386 0.000000 39 H 6.291856 4.957339 4.303470 0.000000 40 H 4.747473 4.298099 4.956557 2.472113 0.000000 41 H 8.219220 8.789987 10.064902 7.332723 5.455332 42 H 11.095125 12.212045 13.878671 11.571427 9.507727 43 H 9.719491 11.124017 13.085605 11.529175 9.238645 44 H 5.985898 7.000233 8.945402 8.242421 6.076046 45 H 4.836416 5.447341 7.241144 6.598992 4.561423 46 H 5.816627 6.899087 8.475707 6.380748 4.040645 47 H 5.392987 7.007428 8.908434 7.556036 5.157818 48 H 6.714272 8.125813 9.936756 8.085750 5.700195 41 42 43 44 45 41 H 0.000000 42 H 4.287896 0.000000 43 H 4.950472 2.518485 0.000000 44 H 4.475707 5.984659 4.538815 0.000000 45 H 4.538525 7.176834 6.087535 1.771961 0.000000 46 H 3.517981 6.435899 6.082660 4.762111 4.411336 47 H 4.911821 6.909280 6.005852 4.906907 4.853009 48 H 3.563843 5.172035 4.573698 4.424126 4.756246 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774635 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319068 0.0729735 0.0655476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4759318196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334757739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000016 -0.000001 -0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3659 3589. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3672 3572. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000003264 0.000002581 0.000003550 2 9 -0.000000326 0.000002002 0.000002085 3 9 -0.000001315 -0.000000332 -0.000000518 4 8 -0.000001724 -0.000001837 -0.000001090 5 7 -0.000002196 -0.000001356 -0.000003194 6 7 0.000000774 0.000002848 -0.000002632 7 7 0.000003170 -0.000002126 -0.000000622 8 7 -0.000001324 0.000001062 0.000000935 9 7 0.000000786 -0.000003719 -0.000000615 10 6 0.000008271 -0.000002425 0.000002570 11 6 -0.000000692 -0.000000915 0.000000655 12 6 0.000001781 0.000001262 0.000001892 13 6 0.000000593 -0.000000328 0.000002874 14 6 -0.000002494 0.000001531 -0.000001594 15 6 -0.000001299 0.000000758 -0.000000126 16 6 0.000006574 -0.000000493 0.000001121 17 6 0.000001061 0.000000294 0.000001268 18 6 -0.000001049 0.000001300 -0.000002318 19 6 -0.000000419 -0.000001966 -0.000004853 20 6 -0.000001791 0.000000803 0.000000253 21 6 -0.000000039 -0.000001146 0.000001940 22 6 -0.000002307 0.000000241 0.000001297 23 6 -0.000000381 -0.000001491 0.000000588 24 6 0.000000323 -0.000002218 -0.000004946 25 6 0.000002202 -0.000001779 -0.000001032 26 6 0.000000678 0.000000914 0.000002381 27 6 -0.000000106 0.000000282 -0.000001626 28 6 -0.000001289 -0.000000476 -0.000001656 29 6 -0.000001932 0.000001112 0.000002031 30 6 0.000000779 0.000002352 -0.000002351 31 6 0.000000409 -0.000000784 0.000000327 32 1 0.000002791 -0.000002374 -0.000000686 33 1 0.000000949 -0.000000642 0.000001247 34 1 -0.000001459 0.000000658 -0.000001464 35 1 0.000000030 0.000001578 0.000000897 36 1 0.000000225 0.000001777 0.000001287 37 1 0.000001316 0.000000147 0.000000708 38 1 0.000000203 -0.000000939 -0.000000474 39 1 -0.000000448 -0.000002484 -0.000002262 40 1 -0.000000515 -0.000001286 0.000000203 41 1 -0.000001035 -0.000000532 -0.000000819 42 1 -0.000000906 0.000000863 0.000000440 43 1 -0.000000112 0.000002137 0.000001286 44 1 0.000001904 -0.000000838 0.000001954 45 1 -0.000000482 0.000000653 -0.000000221 46 1 -0.000002147 0.000000916 0.000000326 47 1 -0.000001507 0.000002585 0.000000880 48 1 -0.000002260 0.000001831 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008271 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004433 RMS 0.000001019 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 DE= 6.00D-10 DEPred=-2.48D-11 R=-2.42D+01 Trust test=-2.42D+01 RLast= 2.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00115 0.00152 0.00287 0.00400 Eigenvalues --- 0.00409 0.00707 0.00857 0.01018 0.01373 Eigenvalues --- 0.01528 0.01582 0.01805 0.01935 0.01945 Eigenvalues --- 0.02030 0.02053 0.02080 0.02104 0.02127 Eigenvalues --- 0.02166 0.02212 0.02239 0.02243 0.02266 Eigenvalues --- 0.02303 0.02331 0.02349 0.02479 0.02543 Eigenvalues --- 0.02642 0.02848 0.03508 0.04129 0.04436 Eigenvalues --- 0.04862 0.04995 0.05068 0.05380 0.05441 Eigenvalues --- 0.05625 0.05731 0.06232 0.06566 0.06783 Eigenvalues --- 0.07500 0.07742 0.07959 0.08494 0.10941 Eigenvalues --- 0.12208 0.13327 0.14013 0.14208 0.14674 Eigenvalues --- 0.15202 0.15503 0.15814 0.15899 0.15938 Eigenvalues --- 0.15966 0.16006 0.16093 0.16222 0.16653 Eigenvalues --- 0.17357 0.18136 0.18325 0.19915 0.20506 Eigenvalues --- 0.21111 0.21837 0.22008 0.22299 0.22575 Eigenvalues --- 0.22858 0.23387 0.23828 0.24181 0.24393 Eigenvalues --- 0.24803 0.25010 0.25215 0.25582 0.26583 Eigenvalues --- 0.27431 0.28382 0.28810 0.29937 0.30323 Eigenvalues --- 0.31754 0.32224 0.32749 0.33918 0.34406 Eigenvalues --- 0.34516 0.34615 0.34733 0.34894 0.35388 Eigenvalues --- 0.35465 0.35492 0.35536 0.35572 0.35601 Eigenvalues --- 0.35661 0.35809 0.35965 0.36297 0.36855 Eigenvalues --- 0.37467 0.39697 0.40247 0.40704 0.40847 Eigenvalues --- 0.42040 0.42815 0.43870 0.44479 0.44755 Eigenvalues --- 0.45869 0.46396 0.46819 0.46868 0.47434 Eigenvalues --- 0.48213 0.49003 0.49298 0.49885 0.50542 Eigenvalues --- 0.51795 0.52908 0.53510 0.54793 0.58968 Eigenvalues --- 0.62014 0.63435 1.26683 Eigenvalue 1 is 9.31D-10 Eigenvector: D76 D18 D74 D17 D19 1 0.28203 -0.27302 0.25292 -0.21989 -0.21673 D15 D75 D73 D14 D64 1 -0.21267 0.19432 0.16522 -0.15954 -0.15916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 100 99 98 97 96 RFO step: Lambda=-4.74494424D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02382 0.34353 0.05185 0.50843 0.07237 Iteration 1 RMS(Cart)= 0.00008318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27536 0.00000 0.00002 0.00001 0.00003 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55984 0.00000 0.00000 0.00000 0.00001 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 -0.00001 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56896 0.00000 0.00000 0.00000 0.00001 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 -0.00001 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00001 -0.00001 0.00000 2.93578 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00001 0.00000 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00001 0.00000 0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00001 0.00000 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00001 0.00000 0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00001 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 -0.00001 1.56333 A2 1.86063 0.00000 -0.00001 0.00001 0.00000 1.86063 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91279 A4 2.11299 0.00000 0.00000 0.00000 0.00001 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78837 0.00000 0.00001 0.00000 0.00001 1.78838 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00894 0.00000 -0.00001 0.00000 -0.00001 2.00893 A10 2.12276 0.00000 0.00000 0.00000 0.00001 2.12277 A11 2.15146 0.00000 0.00001 0.00000 0.00001 2.15146 A12 1.92893 0.00000 0.00000 0.00001 0.00001 1.92894 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20985 0.00000 0.00001 -0.00001 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00001 0.00001 1.90064 A17 1.86027 0.00000 0.00002 0.00000 0.00002 1.86029 A18 1.93135 0.00000 -0.00001 0.00000 -0.00002 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89710 0.00000 -0.00001 0.00000 -0.00001 1.89709 A21 1.91352 0.00000 0.00001 0.00000 0.00001 1.91353 A22 1.92946 0.00000 -0.00001 0.00000 0.00000 1.92945 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00001 0.00000 1.91501 A25 1.90810 0.00000 -0.00001 -0.00001 -0.00002 1.90809 A26 1.92753 0.00000 0.00001 0.00000 0.00001 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92664 0.00000 -0.00001 0.00001 -0.00001 1.92663 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91482 0.00000 0.00001 -0.00001 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89667 0.00000 0.00001 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14641 0.00000 -0.00001 0.00000 -0.00001 2.14640 A41 2.15191 0.00000 0.00001 0.00000 0.00001 2.15191 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99294 0.00000 0.00000 0.00000 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 -0.00001 2.20843 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 -0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00001 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00001 0.00001 0.00001 2.09185 A58 2.09287 0.00000 -0.00001 -0.00001 -0.00002 2.09285 A59 2.09847 0.00000 0.00001 0.00000 0.00001 2.09848 A60 2.08788 0.00000 -0.00001 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 -0.00001 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00001 0.00000 0.00001 2.09925 A67 2.13976 0.00000 0.00000 0.00000 -0.00001 2.13975 A68 2.04378 0.00000 -0.00001 0.00000 -0.00001 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00000 0.00000 0.00001 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14767 0.00000 0.00000 0.00000 0.00001 2.14768 A84 3.14151 0.00000 -0.00001 0.00001 0.00000 3.14151 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 -0.00001 -0.00001 -0.00001 0.00025 D2 3.12760 0.00000 0.00001 0.00000 0.00001 3.12762 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 -0.00001 0.00000 -0.00001 -3.11309 D5 1.26450 0.00000 -0.00002 0.00002 0.00000 1.26450 D6 -0.84893 0.00000 -0.00002 0.00001 -0.00001 -0.84894 D7 -2.94996 0.00000 -0.00002 0.00000 -0.00002 -2.94998 D8 0.00509 0.00000 -0.00001 0.00000 -0.00001 0.00508 D9 3.08670 0.00000 -0.00002 -0.00001 -0.00004 3.08666 D10 -0.00610 0.00000 0.00001 0.00000 0.00002 -0.00608 D11 -3.14015 0.00000 0.00001 -0.00001 0.00000 -3.14015 D12 -3.08135 0.00000 0.00003 0.00002 0.00004 -3.08130 D13 0.06778 0.00000 0.00002 0.00000 0.00003 0.06781 D14 -1.58261 0.00000 0.00002 0.00001 0.00003 -1.58258 D15 2.55894 0.00000 0.00003 0.00001 0.00004 2.55899 D16 0.51524 0.00000 0.00003 0.00001 0.00004 0.51528 D17 1.48601 0.00000 0.00000 0.00000 0.00000 1.48601 D18 -0.65562 0.00000 0.00001 0.00000 0.00001 -0.65561 D19 -2.69933 0.00000 0.00002 -0.00001 0.00001 -2.69932 D20 -0.00262 0.00000 0.00001 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00001 0.00001 3.13200 D22 -0.00086 0.00000 0.00000 0.00000 0.00001 -0.00085 D23 -3.13535 0.00000 0.00001 0.00000 0.00000 -3.13534 D24 0.00413 0.00000 -0.00001 0.00000 -0.00001 0.00411 D25 3.13783 0.00000 -0.00001 0.00001 0.00000 3.13783 D26 -0.00853 0.00000 0.00001 0.00001 0.00002 -0.00852 D27 -3.13582 0.00000 -0.00001 0.00000 -0.00001 -3.13583 D28 0.01516 0.00000 0.00000 -0.00001 -0.00002 0.01514 D29 -3.13629 0.00000 0.00000 -0.00002 -0.00002 -3.13631 D30 0.95265 0.00000 0.00008 -0.00001 0.00007 0.95271 D31 3.07478 0.00000 0.00008 -0.00001 0.00007 3.07485 D32 -1.09210 0.00000 0.00008 -0.00001 0.00007 -1.09202 D33 3.07674 0.00000 0.00007 -0.00001 0.00006 3.07681 D34 -1.08431 0.00000 0.00007 0.00000 0.00007 -1.08424 D35 1.03200 0.00000 0.00008 0.00000 0.00007 1.03207 D36 -1.11127 0.00000 0.00005 -0.00001 0.00004 -1.11123 D37 1.01086 0.00000 0.00005 -0.00001 0.00004 1.01091 D38 3.12717 0.00000 0.00005 -0.00001 0.00005 3.12722 D39 -1.04235 0.00000 0.00001 0.00000 0.00001 -1.04233 D40 1.08944 0.00000 0.00002 -0.00001 0.00001 1.08945 D41 -3.13061 0.00000 0.00001 0.00000 0.00001 -3.13060 D42 3.12829 0.00000 0.00000 -0.00001 0.00000 3.12829 D43 -1.02311 0.00000 0.00001 -0.00001 0.00000 -1.02311 D44 1.04002 0.00000 0.00000 -0.00001 0.00000 1.04002 D45 1.02372 0.00000 0.00001 0.00000 0.00001 1.02373 D46 -3.12768 0.00000 0.00001 -0.00001 0.00001 -3.12767 D47 -1.06455 0.00000 0.00001 0.00000 0.00001 -1.06454 D48 -0.02874 0.00000 -0.00005 -0.00002 -0.00006 -0.02881 D49 -3.13846 0.00000 -0.00004 0.00000 -0.00003 -3.13849 D50 2.04349 0.00000 -0.00004 -0.00002 -0.00006 2.04343 D51 -1.06623 0.00000 -0.00003 0.00000 -0.00003 -1.06626 D52 -2.13100 0.00000 -0.00004 -0.00002 -0.00006 -2.13106 D53 1.04247 0.00000 -0.00003 0.00000 -0.00003 1.04244 D54 1.00706 0.00000 -0.00002 -0.00001 -0.00003 1.00704 D55 3.10353 0.00000 -0.00002 -0.00001 -0.00003 3.10350 D56 -1.08915 0.00000 -0.00002 -0.00001 -0.00003 -1.08917 D57 -1.13153 0.00000 -0.00001 -0.00001 -0.00002 -1.13155 D58 0.96493 0.00000 -0.00001 -0.00001 -0.00002 0.96491 D59 3.05544 0.00000 -0.00001 -0.00001 -0.00002 3.05542 D60 3.08502 0.00000 -0.00001 -0.00001 -0.00002 3.08501 D61 -1.10170 0.00000 -0.00001 -0.00001 -0.00002 -1.10171 D62 0.98881 0.00000 -0.00002 0.00000 -0.00002 0.98879 D63 2.36970 0.00000 -0.00003 0.00001 -0.00002 2.36968 D64 -0.78750 0.00000 -0.00001 0.00002 0.00001 -0.78749 D65 -1.76454 0.00000 -0.00003 0.00001 -0.00002 -1.76456 D66 1.36144 0.00000 -0.00001 0.00002 0.00001 1.36145 D67 0.30967 0.00000 -0.00002 0.00000 -0.00002 0.30965 D68 -2.84753 0.00000 0.00000 0.00001 0.00000 -2.84753 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13764 0.00000 0.00000 0.00001 0.00001 3.13765 D71 3.10444 0.00000 0.00001 0.00000 0.00002 3.10445 D72 -0.02646 0.00000 0.00001 0.00001 0.00002 -0.02643 D73 2.83190 0.00000 0.00006 -0.00001 0.00005 2.83195 D74 -0.30747 0.00000 0.00005 -0.00002 0.00003 -0.30743 D75 -0.32088 0.00000 0.00006 -0.00001 0.00005 -0.32084 D76 2.82294 0.00000 0.00005 -0.00003 0.00003 2.82296 D77 3.13260 0.00000 -0.00001 -0.00001 -0.00001 3.13259 D78 -0.02752 0.00000 -0.00001 0.00000 -0.00001 -0.02754 D79 -0.01120 0.00000 0.00000 0.00001 0.00001 -0.01120 D80 3.11186 0.00000 0.00000 0.00001 0.00001 3.11186 D81 -3.13624 0.00000 0.00001 0.00000 0.00001 -3.13624 D82 -0.00116 0.00000 0.00001 0.00001 0.00001 -0.00115 D83 0.00753 0.00000 0.00000 -0.00001 -0.00001 0.00752 D84 -3.14057 0.00000 0.00000 -0.00001 -0.00001 -3.14058 D85 0.00728 0.00000 0.00000 0.00001 0.00000 0.00729 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00001 -3.11603 D88 0.01590 0.00000 0.00001 0.00000 0.00001 0.01590 D89 3.13797 0.00000 0.00001 -0.00001 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00038 D91 0.00602 0.00000 0.00000 -0.00001 -0.00001 0.00602 D92 -3.13155 0.00000 0.00000 -0.00001 -0.00001 -3.13156 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00001 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00001 0.00001 -0.00401 D96 3.14075 0.00000 0.00000 0.00001 0.00001 3.14076 D97 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00001 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10968 0.00000 0.00002 0.00001 0.00003 -3.10964 D102 0.02720 0.00000 0.00001 0.00001 0.00002 0.02722 D103 0.00175 0.00000 0.00001 0.00000 0.00000 0.00175 D104 3.13862 0.00000 0.00000 -0.00001 -0.00001 3.13861 D105 -0.02213 0.00000 0.00000 0.00000 -0.00001 -0.02214 D106 3.10875 0.00000 -0.00003 -0.00002 -0.00005 3.10870 D107 -3.13280 0.00000 0.00001 0.00001 0.00002 -3.13278 D108 -0.00192 0.00000 -0.00002 0.00000 -0.00002 -0.00194 D109 3.13917 0.00000 -0.00001 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00001 0.00001 0.00001 -0.00043 D111 0.00234 0.00000 0.00000 0.00001 0.00001 0.00234 D112 -3.13728 0.00000 0.00001 0.00001 0.00003 -3.13725 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 -0.00001 0.00000 0.00062 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14024 0.00000 -0.00001 -0.00001 -0.00002 3.14021 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14036 0.00000 0.00000 0.00000 0.00001 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13177 0.00000 -0.00001 -0.00001 -0.00002 3.13175 D122 0.00070 0.00000 0.00001 0.00001 0.00002 0.00072 D123 -0.00873 0.00000 -0.00001 -0.00001 -0.00001 -0.00874 D124 -3.13980 0.00000 0.00002 0.00001 0.00003 -3.13977 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000579 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-6.812862D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992916 7.927698 6.677288 2 9 0 -2.006974 10.812332 2.835637 3 9 0 2.412137 9.469400 -0.000021 4 8 0 1.072986 8.393445 4.471311 5 7 0 1.117226 11.169770 5.084381 6 7 0 2.151828 10.906634 5.914582 7 7 0 2.699525 12.551000 4.462210 8 7 0 -0.511398 7.358196 6.486252 9 7 0 3.789822 4.281819 11.978531 10 6 0 3.071510 11.759456 5.502963 11 6 0 1.463926 12.145424 4.227237 12 6 0 -0.104891 10.396175 5.145321 13 6 0 -0.064480 9.169034 4.193476 14 6 0 -1.365205 8.319471 4.372199 15 6 0 -1.373786 7.104270 3.433573 16 6 0 -1.499406 7.859324 5.800395 17 6 0 -2.209271 7.235654 8.040568 18 6 0 -0.890957 7.007094 7.765348 19 6 0 2.997855 4.744177 11.268398 20 6 0 0.109673 6.428945 8.681402 21 6 0 -0.108394 6.398423 10.064230 22 6 0 0.832825 5.843559 10.916359 23 6 0 2.017501 5.316110 10.389603 24 6 0 2.251256 5.348850 9.010511 25 6 0 1.300570 5.902533 8.167327 26 6 0 0.062495 9.652367 2.751393 27 6 0 1.188037 9.325435 1.997198 28 6 0 1.313336 9.799645 0.701628 29 6 0 0.353036 10.600226 0.105835 30 6 0 -0.775519 10.932544 0.846864 31 6 0 -0.899216 10.457722 2.141298 32 1 0 4.042632 11.816801 5.973969 33 1 0 0.794374 12.524827 3.468831 34 1 0 0.904594 7.946458 5.320461 35 1 0 -2.219796 8.957069 4.135878 36 1 0 -2.757785 7.022032 8.945787 37 1 0 -1.011559 6.825555 10.485856 38 1 0 0.658243 5.825400 11.985914 39 1 0 3.169959 4.940335 8.605398 40 1 0 1.475374 5.924192 7.098172 41 1 0 1.961339 8.705415 2.430224 42 1 0 0.485557 10.953756 -0.909395 43 1 0 -1.558835 11.555818 0.432532 44 1 0 -0.946241 11.045175 4.900718 45 1 0 -0.210259 10.061497 6.177636 46 1 0 -0.494620 6.482338 3.614693 47 1 0 -2.270400 6.502927 3.599988 48 1 0 -1.365071 7.426679 2.390000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904230 0.000000 3 F 8.727995 5.419683 0.000000 4 O 4.649173 4.244124 4.789970 0.000000 5 N 5.471896 3.865907 5.515360 2.843552 0.000000 6 N 5.993678 5.175368 6.092284 3.092419 1.352359 7 N 7.660638 5.274451 5.430502 4.464412 2.190562 8 N 2.553186 5.243547 7.421319 2.764417 4.375586 9 N 9.348857 12.642901 13.126108 8.980257 10.105243 10 C 7.269021 5.814006 5.996829 4.048263 2.083786 11 C 6.607223 3.969991 5.092142 3.780178 1.344171 12 C 4.096460 3.020885 5.802490 2.419217 1.447665 13 C 4.035588 2.883997 4.879474 1.404478 2.488591 14 C 2.848923 2.997873 5.891261 2.441325 3.846280 15 C 3.717701 3.808960 5.631751 2.953906 5.045652 16 C 1.733259 4.215171 7.178951 2.944308 4.280011 17 C 1.718010 6.318612 9.539293 4.985307 5.939856 18 C 2.539609 6.326719 8.790583 4.077956 5.343057 19 C 8.191607 11.531794 12.233072 7.951268 9.114114 20 C 3.986074 7.607052 9.482236 4.744692 6.035656 21 C 4.704309 8.679848 10.820034 6.054463 7.004769 22 C 6.078622 9.902082 11.610698 6.935290 7.903251 23 C 6.760618 10.171885 11.195974 6.737083 7.951176 24 C 6.292513 9.279613 9.909314 5.591263 7.112217 25 C 4.975492 7.966987 8.981297 4.462844 6.105895 26 C 5.265232 2.373883 3.622785 2.358833 2.976207 27 C 6.429407 3.622421 2.346919 2.646333 3.596844 28 C 7.599770 4.074799 1.344893 4.030592 4.596110 29 C 7.843582 3.614755 2.351567 4.944248 5.068953 30 C 6.923856 2.342253 3.608207 4.795895 4.647075 31 C 5.599982 1.354615 4.065352 3.685075 3.637965 32 H 8.069616 6.888817 6.622488 4.774530 3.125382 33 H 6.765452 3.343818 4.897522 4.260388 2.133170 34 H 4.126973 4.781716 5.735814 0.974274 3.238933 35 H 2.848874 2.275503 6.230806 3.357469 4.114781 36 H 2.453896 7.229386 10.618153 6.047852 6.865122 37 H 4.432345 8.683955 11.343069 6.555788 7.251197 38 H 6.777325 10.756414 12.649803 7.952115 8.740944 39 H 7.114982 9.724769 9.753972 5.780307 7.444269 40 H 4.914956 7.361376 7.989391 3.627606 5.630250 41 H 6.571685 4.511204 2.587079 2.247784 3.718887 42 H 8.877756 4.500886 2.596532 5.987675 6.030839 43 H 7.363207 2.555096 4.506535 5.765311 5.380524 44 H 4.130828 2.333223 6.146463 3.360556 2.075368 45 H 3.542024 3.867931 6.737283 2.709365 2.045896 46 H 4.208329 4.652203 5.517058 2.616011 5.170112 47 H 3.467243 4.384586 6.609552 3.938463 5.954734 48 H 4.613214 3.474662 4.914489 3.348225 5.237577 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473365 6.432106 0.000000 9 N 9.129221 11.227786 7.624285 0.000000 10 C 1.320057 1.359441 5.759790 9.917863 0.000000 11 C 2.203393 1.321518 5.650009 11.283998 2.088246 12 C 2.438260 3.602036 3.345543 9.962273 3.475049 13 C 3.300528 4.376030 2.955620 9.967326 4.273111 14 C 4.630538 5.868217 2.474319 10.036594 5.726828 15 C 5.748333 6.878723 3.182301 10.375229 6.761197 16 C 4.757169 6.436893 1.302954 8.885034 6.016043 17 C 6.084004 8.071792 2.305144 7.760271 7.402086 18 C 5.281126 7.384929 1.379647 6.862050 6.588208 19 C 8.207008 10.361451 6.482042 1.159860 9.080738 20 C 5.645830 7.873276 2.463315 5.387458 6.876722 21 C 6.530862 8.781870 3.726326 4.831215 7.723835 22 C 7.238251 9.493702 4.871028 3.508714 8.325528 23 C 7.162249 9.377781 5.079527 2.595298 8.155176 24 C 6.362675 8.529886 4.247542 3.509257 7.353338 25 C 5.553425 7.738674 2.868483 4.832014 6.673726 26 C 3.993028 4.275851 4.420605 11.308219 4.589677 27 C 4.333011 4.331877 5.187458 11.481915 4.665010 28 C 5.394755 4.861425 6.538517 12.796403 5.475843 29 C 6.088603 5.318791 7.208864 13.881450 6.153284 30 C 5.852504 5.269351 6.681947 13.747308 6.096119 31 C 4.873199 4.766486 5.351270 12.525973 5.363019 32 H 2.099301 2.151371 6.393807 9.638186 1.080838 33 H 3.231552 2.148741 6.124046 12.220265 3.147830 34 H 3.266683 5.015992 1.926176 8.129207 4.389509 35 H 5.106437 6.101029 3.316516 10.930722 6.141679 36 H 6.955764 8.969626 3.347921 7.718644 8.262984 37 H 6.896287 9.101493 4.065796 5.634885 8.114435 38 H 8.056724 10.295953 5.827848 3.491344 9.114029 39 H 6.623731 8.678107 4.887660 3.492262 7.492344 40 H 5.165579 7.236120 2.525485 5.645526 6.256409 41 H 4.125822 4.411622 4.937691 10.680905 4.472289 42 H 7.024624 6.025528 8.283571 14.883935 6.960936 43 H 6.651566 5.946623 7.440745 14.657056 6.869558 44 H 3.262690 3.968804 4.036932 10.875142 4.124951 45 H 2.522481 4.196087 2.737475 9.113490 3.756096 46 H 5.645138 6.910102 3.002209 9.651555 6.643104 47 H 6.656282 7.875454 3.486558 10.576369 7.732297 48 H 6.074648 6.861025 4.184821 11.331505 6.938786 11 12 13 14 15 11 C 0.000000 12 C 2.522684 0.000000 13 C 3.346052 1.553550 0.000000 14 C 4.760557 2.549276 1.563836 0.000000 15 C 5.839156 3.921329 2.560270 1.535515 0.000000 16 C 5.443052 2.968065 2.521218 1.506482 2.487515 17 C 7.220783 4.774910 4.810218 3.917147 4.683984 18 C 6.668293 4.355262 4.256209 3.668884 4.359684 19 C 10.330021 8.891804 8.888856 8.909354 9.277163 20 C 7.372361 5.318723 5.261168 4.931388 5.495127 21 C 8.340905 6.338588 6.491838 6.137526 6.787124 22 C 9.211739 7.410162 7.553879 7.333997 7.902570 23 C 9.215244 7.603558 7.587599 7.528083 7.942588 24 C 8.348234 6.779868 6.569647 6.589182 6.879292 25 C 7.384083 5.594699 5.322112 5.229813 5.568193 26 C 3.218301 2.512402 1.526217 2.538100 3.003510 27 C 3.605763 3.567749 2.533160 3.629275 3.682348 28 C 4.237366 4.702513 3.806449 4.778973 4.684997 29 C 4.539567 5.064361 4.351027 5.133814 5.126154 30 C 4.232389 4.383397 3.849072 4.427625 4.658827 31 C 3.575461 3.107876 2.562994 3.125089 3.625029 32 H 3.131898 4.461701 5.200884 6.636390 7.615716 33 H 1.080475 2.854900 3.538939 4.812989 5.838201 34 H 4.374849 2.655343 1.924549 2.488037 3.075815 35 H 4.872757 2.750059 2.166479 1.092111 2.154491 36 H 8.144735 5.732907 5.869239 4.953820 5.683900 37 H 8.579005 6.487887 6.781068 6.303463 7.067077 38 H 10.039367 8.262449 8.510247 8.263377 8.882972 39 H 8.601869 7.243132 6.914373 7.064436 7.216371 40 H 6.851724 5.129278 4.619243 4.608381 4.789528 41 H 3.912842 3.807851 2.725426 3.871190 3.833201 42 H 5.363046 6.108937 5.433881 6.185467 6.094019 43 H 4.887178 5.066469 4.698355 5.102197 5.371850 44 H 2.733684 1.090368 2.190343 2.807904 4.226825 45 H 3.309033 1.090314 2.180512 2.761912 4.198675 46 H 6.023426 4.220526 2.781788 2.169515 1.092033 47 H 6.795322 4.715386 3.510902 2.171525 1.092348 48 H 5.800449 4.242376 2.824865 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226555 1.365993 0.000000 19 C 7.734892 6.613660 5.702194 0.000000 20 C 3.596571 2.537508 1.474677 4.227598 0.000000 21 C 4.716931 3.034773 2.503546 3.719587 1.400250 22 C 5.972914 4.411627 3.775461 2.453554 2.420880 23 C 6.316439 5.202712 4.266764 1.435438 2.792161 24 C 5.538483 4.939344 3.764799 2.453792 2.421012 25 C 4.155871 3.756629 2.486852 3.720108 1.399863 26 C 3.866646 6.243140 5.748590 10.258949 6.749643 27 C 4.882227 7.240940 6.555035 10.498501 7.364178 28 C 6.137897 8.534802 7.909070 11.834356 8.745697 29 C 6.585749 8.991426 8.551389 12.879875 9.539347 30 C 5.874194 8.214135 7.955370 12.694195 9.079975 31 C 4.527791 6.848310 6.598245 11.451450 7.747377 32 H 6.812190 8.021473 7.119172 8.896322 7.199121 33 H 5.697765 7.609074 7.193453 11.235082 8.049813 34 H 2.452987 4.195281 3.175513 7.072079 3.772356 35 H 2.120053 4.267317 4.329119 9.790056 5.699090 36 H 3.489709 1.079779 2.208779 6.611395 2.940062 37 H 4.822885 2.753566 2.729223 4.584748 2.161138 38 H 6.859515 5.077126 4.648613 2.675380 3.403674 39 H 6.179928 5.875682 4.633381 2.675755 3.403982 40 H 3.778661 4.023015 2.686508 4.593601 2.150938 41 H 4.904149 7.143539 6.283586 9.740590 6.905665 42 H 7.650938 10.059235 9.629231 13.898530 10.611247 43 H 6.517787 8.773204 8.654892 13.585944 9.854573 44 H 3.356346 5.095719 4.951289 9.788044 6.059547 45 H 2.579492 3.930898 3.509068 8.030053 4.423419 46 H 2.771819 4.805818 4.202427 8.590564 5.102897 47 H 2.697412 4.501042 4.416704 9.468485 5.611682 48 H 3.440352 5.716475 5.412505 10.249727 6.538508 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407633 1.399690 0.000000 24 C 2.789243 2.426715 1.399146 0.000000 25 C 2.414399 2.789165 2.407570 1.386120 0.000000 26 C 8.005932 9.042516 8.998190 7.904903 6.702718 27 C 8.679006 9.581288 9.337835 8.132050 7.056871 28 C 10.062204 10.964590 10.698355 9.472423 8.421657 29 C 10.818396 11.820470 11.681104 10.510634 9.378368 30 C 10.293840 11.396459 11.419683 10.343314 9.121422 31 C 8.937347 10.064401 10.147805 9.122069 7.867772 32 H 7.957391 8.391049 8.115291 7.366411 6.878102 33 H 9.046939 10.005323 10.067707 9.182993 8.135531 34 H 5.091749 5.978412 5.818376 4.709303 3.526907 35 H 6.793384 8.061475 8.385723 7.534694 6.162447 36 H 2.942631 4.261975 5.272394 5.281498 4.281299 37 H 1.084398 2.133402 3.385690 3.873405 3.401982 38 H 2.146848 1.083862 2.157584 3.408492 3.873001 39 H 3.873217 3.408600 2.157024 1.083982 2.147638 40 H 3.395691 3.872716 3.390750 2.142441 1.083568 41 H 8.239179 9.026531 8.651142 7.392616 6.419278 42 H 11.896398 12.887325 12.719955 11.529839 10.419500 43 H 11.021439 12.176230 12.282809 11.252776 9.998144 44 H 6.996867 8.149222 8.469581 7.717675 6.493509 45 H 5.341733 6.429193 6.724751 6.024391 4.851645 46 H 6.461637 7.448791 7.319170 6.159503 4.928018 47 H 6.817009 7.974588 8.117481 7.144999 5.828626 48 H 7.844129 8.946274 8.938118 7.824728 6.542643 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384946 0.000000 30 C 2.443021 2.785968 2.380729 1.390394 0.000000 31 C 1.394884 2.378963 2.720497 2.394066 1.384311 32 H 5.559789 5.492752 6.270211 7.037625 7.091099 33 H 3.049818 3.543555 3.918335 3.899822 3.445959 34 H 3.196774 3.609155 4.993495 5.876991 5.634941 35 H 2.758458 4.040170 4.998703 5.055756 4.099518 36 H 7.296791 8.316133 9.604963 10.031222 9.209453 37 H 8.304600 9.118385 10.487204 11.129020 10.480135 38 H 10.013839 10.597424 11.981606 12.807357 12.337626 39 H 8.131971 8.174683 9.462004 10.593016 10.567318 40 H 5.898305 6.137667 7.480720 8.486325 8.320394 41 H 2.146037 1.081634 2.145994 3.402900 3.867496 42 H 3.908191 3.404876 2.147692 1.083161 2.162223 43 H 3.410125 3.868861 3.377265 2.162206 1.083386 44 H 2.752647 3.992879 4.928427 4.987685 4.059010 45 H 3.461347 4.469125 5.690041 6.121625 5.430964 46 H 3.332379 3.678427 4.770658 5.476094 5.248249 47 H 4.010173 4.743024 5.666746 5.989940 5.425483 48 H 2.668751 3.205920 3.956694 4.270912 3.875555 31 32 33 34 35 31 C 0.000000 32 H 6.399869 0.000000 33 H 2.983875 4.162715 0.000000 34 H 4.434778 5.025326 4.939852 0.000000 35 H 2.823869 7.125633 4.717951 3.490900 0.000000 36 H 7.845974 8.835563 8.537894 5.235511 5.212392 37 H 9.101478 8.415135 9.218553 5.622221 6.806277 38 H 10.990930 9.137530 10.837045 6.999131 8.928244 39 H 9.422544 7.414294 9.463205 4.995945 8.072189 40 H 7.124758 6.525142 7.563349 2.752382 5.623861 41 H 3.367022 5.154670 4.126550 3.169574 4.522663 42 H 3.386794 7.796045 4.661812 6.930406 6.063041 43 H 2.135601 7.883658 3.961777 6.556509 4.572213 44 H 2.821651 5.161019 2.696184 3.633706 2.562637 45 H 4.113840 4.605393 3.796696 2.539889 3.070306 46 H 4.258905 7.389813 6.180166 2.647847 3.061399 47 H 4.432643 8.586466 6.758203 3.889009 2.512480 48 H 3.076702 7.833342 5.640761 3.742880 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726897 2.457382 0.000000 39 H 6.291858 4.957346 4.303481 0.000000 40 H 4.747481 4.298104 4.956560 2.472109 0.000000 41 H 8.219275 8.790063 10.064977 7.332760 5.455374 42 H 11.095148 12.212089 13.878719 11.571453 9.507753 43 H 9.719476 11.124038 13.085632 11.529174 9.238636 44 H 5.985813 7.000230 8.945413 8.242380 6.075977 45 H 4.836414 5.447399 7.241195 6.598955 4.561364 46 H 5.816679 6.899124 8.475731 6.380757 4.040672 47 H 5.393012 7.007420 8.908409 7.556013 5.157814 48 H 6.714294 8.125836 9.936774 8.085764 5.700218 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950474 2.518488 0.000000 44 H 4.475695 5.984632 4.538801 0.000000 45 H 4.538490 7.176788 6.087518 1.771951 0.000000 46 H 3.518064 6.435969 6.082673 4.762070 4.411340 47 H 4.911916 6.909393 6.005898 4.906864 4.853027 48 H 3.563956 5.172146 4.573730 4.424098 4.756264 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319104 0.0729730 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763221002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338657797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000002 0.000004 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3670 3580. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3634 726. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000001723 0.000001579 0.000000822 2 9 0.000000930 0.000001277 0.000000315 3 9 -0.000001214 -0.000000583 -0.000000713 4 8 0.000000185 -0.000001393 -0.000001226 5 7 0.000002729 -0.000000249 0.000001027 6 7 0.000003015 0.000000196 -0.000000867 7 7 0.000003938 -0.000002061 0.000002491 8 7 -0.000000650 -0.000000731 -0.000000714 9 7 0.000000075 -0.000003158 -0.000001543 10 6 0.000001115 -0.000002722 -0.000001039 11 6 0.000000539 -0.000000008 -0.000002813 12 6 -0.000000780 -0.000000028 0.000002378 13 6 0.000000398 -0.000000440 -0.000000620 14 6 -0.000001065 0.000000825 0.000001971 15 6 -0.000001482 0.000000890 -0.000000350 16 6 -0.000000039 0.000004001 0.000000043 17 6 -0.000000282 0.000001254 0.000000477 18 6 0.000000428 0.000000250 0.000002158 19 6 -0.000001575 -0.000001905 -0.000002843 20 6 -0.000000533 -0.000000846 -0.000000286 21 6 -0.000000059 -0.000000329 -0.000000098 22 6 0.000001432 -0.000000855 -0.000000226 23 6 0.000000715 -0.000002553 -0.000001595 24 6 -0.000000441 -0.000001971 -0.000000236 25 6 0.000000004 -0.000000204 -0.000000176 26 6 -0.000000912 0.000001398 -0.000000822 27 6 -0.000002067 -0.000000265 0.000000779 28 6 0.000000329 -0.000000676 -0.000000127 29 6 -0.000001692 0.000001501 -0.000000270 30 6 -0.000001269 0.000001276 0.000001513 31 6 0.000000662 0.000001491 0.000001855 32 1 0.000001691 -0.000002342 -0.000000964 33 1 0.000000600 0.000000350 -0.000000092 34 1 -0.000001450 0.000000481 -0.000000547 35 1 -0.000000190 0.000002152 0.000001318 36 1 0.000000191 0.000001407 0.000000851 37 1 0.000001137 0.000000051 0.000000431 38 1 0.000000778 -0.000000903 -0.000000576 39 1 -0.000001239 -0.000002077 -0.000001805 40 1 -0.000000912 -0.000001108 -0.000001177 41 1 -0.000001064 -0.000000990 -0.000000670 42 1 -0.000001039 0.000000756 -0.000000083 43 1 0.000000108 0.000001842 0.000000896 44 1 0.000002101 0.000001070 0.000001391 45 1 0.000001051 0.000000406 0.000000720 46 1 -0.000002031 0.000000625 0.000000086 47 1 -0.000001842 0.000002025 0.000000467 48 1 -0.000002041 0.000001298 0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004001 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002340 RMS 0.000000557 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 DE= -2.70D-10 DEPred=-6.81D-10 R= 3.96D-01 Trust test= 3.96D-01 RLast= 2.98D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 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 0.00252 0.00284 0.00434 0.00493 Eigenvalues --- 0.00743 0.00866 0.00914 0.01102 0.01340 Eigenvalues --- 0.01592 0.01774 0.01806 0.01958 0.01997 Eigenvalues --- 0.02030 0.02061 0.02100 0.02133 0.02169 Eigenvalues --- 0.02206 0.02226 0.02242 0.02245 0.02264 Eigenvalues --- 0.02308 0.02354 0.02420 0.02519 0.02577 Eigenvalues --- 0.02653 0.03217 0.03594 0.04273 0.04604 Eigenvalues --- 0.04829 0.05082 0.05382 0.05434 0.05477 Eigenvalues --- 0.05764 0.05909 0.06592 0.06635 0.06783 Eigenvalues --- 0.07779 0.08045 0.08333 0.08926 0.10987 Eigenvalues --- 0.12450 0.12944 0.14011 0.14619 0.15241 Eigenvalues --- 0.15477 0.15769 0.15851 0.15937 0.15951 Eigenvalues --- 0.15985 0.16012 0.16082 0.16751 0.16868 Eigenvalues --- 0.17941 0.18398 0.18522 0.20098 0.20711 Eigenvalues --- 0.21711 0.21985 0.22093 0.22398 0.22523 Eigenvalues --- 0.22920 0.23532 0.24205 0.24362 0.24787 Eigenvalues --- 0.25092 0.25272 0.25753 0.25950 0.26529 Eigenvalues --- 0.27999 0.29006 0.29731 0.30402 0.31300 Eigenvalues --- 0.32066 0.32967 0.33169 0.34314 0.34537 Eigenvalues --- 0.34619 0.34716 0.34861 0.35277 0.35452 Eigenvalues --- 0.35502 0.35536 0.35562 0.35602 0.35660 Eigenvalues --- 0.35893 0.36091 0.36187 0.36408 0.37144 Eigenvalues --- 0.37540 0.39148 0.40157 0.41075 0.41268 Eigenvalues --- 0.42192 0.42790 0.43864 0.44282 0.44651 Eigenvalues --- 0.46101 0.46343 0.46808 0.46958 0.47452 Eigenvalues --- 0.48105 0.48653 0.49224 0.50209 0.50632 Eigenvalues --- 0.51641 0.53302 0.53653 0.55432 0.59760 Eigenvalues --- 0.62258 0.64727 1.27026 Eigenvalue 1 is 4.65D-09 Eigenvector: D30 D32 D18 D36 D38 1 0.23822 0.22470 0.21899 0.21431 0.20080 D31 D60 D61 D54 D37 1 0.20025 0.18449 0.18318 0.17666 0.17635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 101 100 99 98 97 RFO step: Lambda=-1.52150327D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.07950 0.02457 0.59262 0.20856 0.09475 Iteration 1 RMS(Cart)= 0.00003367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 -0.00001 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 -0.00001 -0.00001 -0.00001 1.86061 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 -0.00001 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00001 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 -0.00001 -0.00001 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 -0.00001 0.00000 -0.00001 1.91500 A25 1.90809 0.00000 0.00001 0.00000 0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00001 0.00000 0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15191 0.00000 0.00000 0.00000 0.00001 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 -0.00001 0.00000 0.00000 3.14151 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00025 0.00000 0.00001 0.00000 0.00001 0.00026 D2 3.12762 0.00000 0.00000 -0.00001 -0.00001 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26450 0.00000 -0.00002 0.00000 -0.00002 1.26448 D6 -0.84894 0.00000 -0.00001 0.00000 -0.00001 -0.84895 D7 -2.94998 0.00000 -0.00001 0.00000 -0.00001 -2.94999 D8 0.00508 0.00000 0.00000 0.00001 0.00001 0.00508 D9 3.08666 0.00000 0.00001 0.00000 0.00001 3.08667 D10 -0.00608 0.00000 0.00000 -0.00001 -0.00001 -0.00609 D11 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14014 D12 -3.08130 0.00000 -0.00001 0.00001 -0.00001 -3.08131 D13 0.06781 0.00000 0.00000 0.00001 0.00001 0.06782 D14 -1.58258 0.00000 -0.00001 -0.00001 -0.00002 -1.58260 D15 2.55899 0.00000 -0.00001 -0.00001 -0.00003 2.55896 D16 0.51528 0.00000 -0.00001 -0.00001 -0.00002 0.51526 D17 1.48601 0.00000 0.00000 -0.00002 -0.00002 1.48599 D18 -0.65561 0.00000 0.00000 -0.00003 -0.00003 -0.65564 D19 -2.69932 0.00000 0.00000 -0.00002 -0.00002 -2.69934 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 -0.00001 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00411 0.00000 0.00000 0.00000 0.00001 0.00412 D25 3.13783 0.00000 -0.00001 0.00000 -0.00001 3.13782 D26 -0.00852 0.00000 -0.00001 0.00000 -0.00002 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01514 0.00000 0.00001 0.00001 0.00002 0.01516 D29 -3.13631 0.00000 0.00002 0.00000 0.00002 -3.13629 D30 0.95271 0.00000 0.00001 -0.00002 -0.00001 0.95270 D31 3.07485 0.00000 0.00000 -0.00002 -0.00002 3.07483 D32 -1.09202 0.00000 0.00000 -0.00002 -0.00002 -1.09204 D33 3.07681 0.00000 0.00001 -0.00002 -0.00001 3.07679 D34 -1.08424 0.00000 0.00000 -0.00002 -0.00002 -1.08426 D35 1.03207 0.00000 0.00000 -0.00002 -0.00002 1.03205 D36 -1.11123 0.00000 0.00001 -0.00002 -0.00001 -1.11124 D37 1.01091 0.00000 0.00000 -0.00002 -0.00002 1.01089 D38 3.12722 0.00000 0.00000 -0.00002 -0.00002 3.12720 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08945 0.00000 0.00001 0.00000 0.00001 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00001 0.00000 0.00001 3.12829 D43 -1.02311 0.00000 0.00001 0.00000 0.00001 -1.02310 D44 1.04002 0.00000 0.00001 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00001 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02881 0.00000 0.00002 0.00001 0.00002 -0.02878 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04343 0.00000 0.00002 0.00000 0.00003 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00001 -1.06626 D52 -2.13106 0.00000 0.00002 0.00000 0.00002 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00704 0.00000 0.00002 -0.00002 0.00000 1.00704 D55 3.10350 0.00000 0.00002 -0.00002 0.00000 3.10350 D56 -1.08917 0.00000 0.00002 -0.00002 0.00000 -1.08918 D57 -1.13155 0.00000 0.00002 -0.00002 0.00000 -1.13155 D58 0.96491 0.00000 0.00002 -0.00002 0.00000 0.96492 D59 3.05542 0.00000 0.00002 -0.00002 0.00000 3.05542 D60 3.08501 0.00000 0.00002 -0.00002 0.00000 3.08500 D61 -1.10171 0.00000 0.00002 -0.00002 0.00000 -1.10172 D62 0.98879 0.00000 0.00002 -0.00002 0.00000 0.98879 D63 2.36968 0.00000 0.00000 0.00000 0.00000 2.36968 D64 -0.78749 0.00000 -0.00002 -0.00001 -0.00002 -0.78751 D65 -1.76456 0.00000 0.00000 0.00000 0.00000 -1.76457 D66 1.36145 0.00000 -0.00001 -0.00001 -0.00002 1.36143 D67 0.30965 0.00000 0.00000 0.00000 0.00000 0.30965 D68 -2.84753 0.00000 -0.00001 -0.00001 -0.00001 -2.84754 D69 -0.01465 0.00000 -0.00001 -0.00001 -0.00001 -0.01466 D70 3.13765 0.00000 -0.00001 0.00000 -0.00002 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02643 0.00000 -0.00001 0.00000 -0.00001 -0.02644 D73 2.83195 0.00000 0.00001 0.00000 0.00001 2.83196 D74 -0.30743 0.00000 0.00002 0.00000 0.00002 -0.30741 D75 -0.32084 0.00000 0.00002 0.00000 0.00001 -0.32083 D76 2.82296 0.00000 0.00003 0.00000 0.00003 2.82299 D77 3.13259 0.00000 0.00001 0.00000 0.00001 3.13260 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02754 D79 -0.01120 0.00000 0.00000 0.00000 -0.00001 -0.01121 D80 3.11186 0.00000 -0.00001 -0.00001 -0.00002 3.11185 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00115 0.00000 -0.00001 0.00000 -0.00001 -0.00116 D83 0.00752 0.00000 0.00001 0.00001 0.00002 0.00754 D84 -3.14058 0.00000 0.00000 0.00001 0.00001 -3.14057 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 -0.00001 3.13921 D87 -3.11603 0.00000 -0.00001 0.00001 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00001 0.00000 0.00001 3.13797 D90 0.00038 0.00000 0.00001 0.00000 0.00002 0.00040 D91 0.00602 0.00000 0.00000 0.00001 0.00001 0.00603 D92 -3.13156 0.00000 0.00001 0.00001 0.00001 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 -0.00001 -0.00001 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 -0.00001 -0.00401 D96 3.14076 0.00000 -0.00001 -0.00001 -0.00001 3.14074 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D98 -3.13507 0.00000 0.00000 -0.00001 0.00000 -3.13507 D99 3.13841 0.00000 -0.00001 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10964 0.00000 -0.00001 0.00000 -0.00001 -3.10966 D102 0.02722 0.00000 -0.00001 0.00000 -0.00001 0.02721 D103 0.00175 0.00000 0.00000 0.00001 0.00001 0.00176 D104 3.13861 0.00000 0.00001 0.00000 0.00001 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10870 0.00000 0.00002 0.00000 0.00002 3.10872 D107 -3.13278 0.00000 -0.00001 -0.00001 -0.00002 -3.13280 D108 -0.00194 0.00000 0.00000 -0.00001 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 -0.00001 3.13916 D110 -0.00043 0.00000 -0.00001 0.00000 -0.00001 -0.00044 D111 0.00234 0.00000 -0.00001 0.00000 -0.00001 0.00233 D112 -3.13725 0.00000 -0.00001 0.00000 -0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00001 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00001 0.00000 0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14115 0.00000 0.00000 0.00000 0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13175 0.00000 0.00001 0.00000 0.00001 3.13176 D122 0.00072 0.00000 -0.00001 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 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 0.000246 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.196953D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927716 6.677280 2 9 0 -2.006972 10.812347 2.835633 3 9 0 2.412109 9.469358 -0.000047 4 8 0 1.072983 8.393442 4.471294 5 7 0 1.117229 11.169754 5.084416 6 7 0 2.151803 10.906607 5.914647 7 7 0 2.699557 12.550969 4.462296 8 7 0 -0.511399 7.358184 6.486237 9 7 0 3.789835 4.281844 11.978522 10 6 0 3.071502 11.759422 5.503058 11 6 0 1.463961 12.145402 4.227277 12 6 0 -0.104896 10.396168 5.145329 13 6 0 -0.064482 9.169035 4.193467 14 6 0 -1.365206 8.319475 4.372187 15 6 0 -1.373788 7.104277 3.433555 16 6 0 -1.499401 7.859332 5.800385 17 6 0 -2.209271 7.235658 8.040556 18 6 0 -0.890958 7.007091 7.765338 19 6 0 2.997870 4.744203 11.268386 20 6 0 0.109673 6.428948 8.681392 21 6 0 -0.108391 6.398428 10.064221 22 6 0 0.832837 5.843579 10.916350 23 6 0 2.017516 5.316134 10.389591 24 6 0 2.251271 5.348880 9.010499 25 6 0 1.300580 5.902561 8.167319 26 6 0 0.062490 9.652374 2.751384 27 6 0 1.188018 9.325418 1.997180 28 6 0 1.313315 9.799619 0.701607 29 6 0 0.353017 10.600206 0.105816 30 6 0 -0.775529 10.932541 0.846852 31 6 0 -0.899218 10.457733 2.141292 32 1 0 4.042606 11.816760 5.974099 33 1 0 0.794430 12.524816 3.468857 34 1 0 0.904585 7.946463 5.320447 35 1 0 -2.219796 8.957078 4.135871 36 1 0 -2.757787 7.022042 8.945775 37 1 0 -1.011557 6.825557 10.485850 38 1 0 0.658260 5.825427 11.985906 39 1 0 3.169980 4.940380 8.605384 40 1 0 1.475388 5.924228 7.098163 41 1 0 1.961311 8.705383 2.430201 42 1 0 0.485531 10.953722 -0.909420 43 1 0 -1.558844 11.555814 0.432518 44 1 0 -0.946236 11.045180 4.900729 45 1 0 -0.210280 10.061482 6.177639 46 1 0 -0.494621 6.482346 3.614670 47 1 0 -2.270401 6.502933 3.599968 48 1 0 -1.365077 7.426692 2.389983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904224 0.000000 3 F 8.727975 5.419684 0.000000 4 O 4.649166 4.244126 4.789962 0.000000 5 N 5.471860 3.865928 5.515417 2.843551 0.000000 6 N 5.993618 5.175386 6.092377 3.092429 1.352358 7 N 7.660599 5.274491 5.430604 4.464398 2.190560 8 N 2.553184 5.243556 7.421309 2.764421 4.375568 9 N 9.348857 12.642897 13.126101 8.980256 10.105187 10 C 7.268964 5.814035 5.996945 4.048263 2.083783 11 C 6.607199 3.970024 5.092196 3.780160 1.344173 12 C 4.096430 3.020893 5.802515 2.419221 1.447665 13 C 4.035577 2.883999 4.879472 1.404479 2.488596 14 C 2.848919 2.997878 5.891245 2.441324 3.846277 15 C 3.717708 3.808965 5.631718 2.953903 5.045653 16 C 1.733258 4.215172 7.178934 2.944303 4.279983 17 C 1.718008 6.318611 9.539280 4.985308 5.939821 18 C 2.539608 6.326725 8.790575 4.077961 5.343025 19 C 8.191607 11.531788 12.233061 7.951265 9.114055 20 C 3.986073 7.607054 9.482229 4.744695 6.035614 21 C 4.704309 8.679849 10.820028 6.054467 7.004723 22 C 6.078623 9.902078 11.610689 6.935289 7.903193 23 C 6.760618 10.171880 11.195961 6.737077 7.951117 24 C 6.292513 9.279605 9.909295 5.591253 7.112155 25 C 4.975491 7.966980 8.981280 4.462835 6.105835 26 C 5.265222 2.373880 3.622785 2.358833 2.976232 27 C 6.429389 3.622419 2.346919 2.646328 3.596889 28 C 7.599753 4.074800 1.344893 4.030587 4.596166 29 C 7.843568 3.614755 2.351571 4.944245 5.069011 30 C 6.923846 2.342253 3.608210 4.795894 4.647124 31 C 5.599974 1.354613 4.065355 3.685076 3.637996 32 H 8.069547 6.888847 6.622630 4.774535 3.125377 33 H 6.765444 3.343856 4.897551 4.260366 2.133173 34 H 4.126959 4.781710 5.735808 0.974274 3.238909 35 H 2.848868 2.275508 6.230793 3.357468 4.114779 36 H 2.453894 7.229382 10.618140 6.047853 6.865082 37 H 4.432348 8.683960 11.343068 6.555796 7.251156 38 H 6.777326 10.756409 12.649794 7.952113 8.740883 39 H 7.114980 9.724755 9.753945 5.780289 7.444199 40 H 4.914954 7.361365 7.989366 3.627588 5.630186 41 H 6.571661 4.511202 2.587079 2.247775 3.718933 42 H 8.877741 4.500887 2.596536 5.987672 6.030903 43 H 7.363198 2.555098 4.506538 5.765312 5.380573 44 H 4.130809 2.333237 6.146487 3.360562 2.075366 45 H 3.541979 3.867933 6.737309 2.709379 2.045894 46 H 4.208338 4.652205 5.517019 2.616004 5.170107 47 H 3.467257 4.384592 6.609515 3.938459 5.954733 48 H 4.613217 3.474664 4.914454 3.348223 5.237587 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473328 6.432075 0.000000 9 N 9.129140 11.227679 7.624282 0.000000 10 C 1.320055 1.359440 5.759749 9.917751 0.000000 11 C 2.203397 1.321520 5.649991 11.283927 2.088249 12 C 2.438255 3.602036 3.345537 9.962248 3.475045 13 C 3.300537 4.376033 2.955623 9.967320 4.273117 14 C 4.630528 5.868217 2.474322 10.036595 5.726821 15 C 5.748333 6.878729 3.182303 10.375239 6.761200 16 C 4.757124 6.436862 1.302954 8.885033 6.016000 17 C 6.083940 8.071745 2.305144 7.760274 7.402020 18 C 5.281068 7.384881 1.379649 6.862049 6.588144 19 C 8.206923 10.361345 6.482039 1.159860 9.080624 20 C 5.645759 7.873208 2.463314 5.387458 6.876640 21 C 6.530782 8.781794 3.726328 4.831215 7.723741 22 C 7.238160 9.493606 4.871027 3.508712 8.325416 23 C 7.162161 9.377678 5.079523 2.595298 8.155063 24 C 6.362588 8.529783 4.247535 3.509260 7.353228 25 C 5.553340 7.738583 2.868475 4.832016 6.673625 26 C 3.993065 4.275886 4.420608 11.308216 4.589718 27 C 4.333081 4.331943 5.187452 11.481910 4.665090 28 C 5.394838 4.861520 6.538511 12.796398 5.475946 29 C 6.088681 5.318895 7.208862 13.881447 6.153386 30 C 5.852563 5.269438 6.681950 13.747305 6.096198 31 C 4.873236 4.766538 5.351275 12.525969 5.363066 32 H 2.099297 2.151370 6.393759 9.638047 1.080838 33 H 3.231556 2.148748 6.124039 12.220206 3.147834 34 H 3.266662 5.015957 1.926174 8.129210 4.389479 35 H 5.106426 6.101036 3.316519 10.930720 6.141675 36 H 6.955692 8.969572 3.347921 7.718652 8.262910 37 H 6.896210 9.101424 4.065803 5.634882 8.114346 38 H 8.056628 10.295850 5.827848 3.491341 9.113910 39 H 6.623641 8.677993 4.887650 3.492269 7.492227 40 H 5.165496 7.236027 2.525472 5.645528 6.256311 41 H 4.125900 4.411684 4.937679 10.680900 4.472374 42 H 7.024712 6.025649 8.283568 14.883932 6.961054 43 H 6.651625 5.946716 7.440749 14.657053 6.869639 44 H 3.262679 3.968807 4.036937 10.875119 4.124943 45 H 2.522467 4.196082 2.737467 9.113472 3.756082 46 H 5.645135 6.910097 3.002211 9.651569 6.643100 47 H 6.656274 7.875458 3.486558 10.576382 7.732293 48 H 6.074661 6.861045 4.184824 11.331516 6.938805 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346049 1.553554 0.000000 14 C 4.760557 2.549271 1.563834 0.000000 15 C 5.839157 3.921327 2.560268 1.535516 0.000000 16 C 5.443030 2.968043 2.521210 1.506482 2.487523 17 C 7.220756 4.774888 4.810214 3.917146 4.683989 18 C 6.668265 4.355247 4.256211 3.668887 4.359692 19 C 10.329949 8.891777 8.888849 8.909353 9.277173 20 C 7.372318 5.318704 5.261167 4.931390 5.495136 21 C 8.340858 6.338567 6.491837 6.137528 6.787134 22 C 9.211677 7.410134 7.553873 7.333998 7.902581 23 C 9.215174 7.603529 7.587590 7.528082 7.942596 24 C 8.348160 6.779836 6.569635 6.589179 6.879301 25 C 7.384016 5.594666 5.322100 5.229810 5.568204 26 C 3.218318 2.512414 1.526218 2.538097 3.003506 27 C 3.605799 3.567769 2.533158 3.629261 3.682322 28 C 4.237422 4.702538 3.806448 4.778961 4.684969 29 C 4.539633 5.064387 4.351028 5.133805 5.126132 30 C 4.232449 4.383418 3.849074 4.427621 4.658814 31 C 3.575497 3.107889 2.562996 3.125090 3.625028 32 H 3.131900 4.461694 5.200892 6.636382 7.615720 33 H 1.080476 2.854907 3.538934 4.812996 5.838207 34 H 4.374815 2.655328 1.924541 2.488029 3.075813 35 H 4.872765 2.750052 2.166476 1.092111 2.154495 36 H 8.144704 5.732883 5.869234 4.953818 5.683906 37 H 8.578967 6.487870 6.781071 6.303470 7.067090 38 H 10.039301 8.262419 8.510240 8.263377 8.882983 39 H 8.601783 7.243094 6.914354 7.064429 7.216377 40 H 6.851651 5.129240 4.619224 4.608376 4.789538 41 H 3.912873 3.807872 2.725421 3.871170 3.833164 42 H 5.363123 6.108966 5.433882 6.185456 6.093991 43 H 4.887245 5.066492 4.698358 5.102194 5.371839 44 H 2.733693 1.090367 2.190349 2.807911 4.226833 45 H 3.309036 1.090314 2.180518 2.761901 4.198667 46 H 6.023416 4.220522 2.781785 2.169515 1.092033 47 H 6.795325 4.715382 3.510900 2.171526 1.092347 48 H 5.800459 4.242378 2.824864 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734890 6.613665 5.702193 0.000000 20 C 3.596571 2.537509 1.474675 4.227599 0.000000 21 C 4.716932 3.034777 2.503547 3.719588 1.400250 22 C 5.972914 4.411632 3.775461 2.453554 2.420880 23 C 6.316437 5.202717 4.266762 1.435438 2.792161 24 C 5.538478 4.939348 3.764797 2.453793 2.421012 25 C 4.155866 3.756631 2.486849 3.720108 1.399863 26 C 3.866640 6.243137 5.748593 10.258944 6.749644 27 C 4.882212 7.240930 6.555031 10.498494 7.364174 28 C 6.137884 8.534793 7.909067 11.834348 8.745693 29 C 6.585739 8.991419 8.551388 12.879869 9.539346 30 C 5.874189 8.214131 7.955371 12.694190 9.079975 31 C 4.527788 6.848308 6.598249 11.451444 7.747378 32 H 6.812140 8.021391 7.119095 8.896180 7.199022 33 H 5.697756 7.609063 7.193439 11.235024 8.049784 34 H 2.452973 4.195275 3.175513 7.072079 3.772358 35 H 2.120052 4.267313 4.329121 9.790053 5.699090 36 H 3.489709 1.079779 2.208779 6.611404 2.940065 37 H 4.822890 2.753573 2.729228 4.584747 2.161139 38 H 6.859515 5.077132 4.648613 2.675380 3.403674 39 H 6.179921 5.875685 4.633378 2.675759 3.403982 40 H 3.778654 4.023017 2.686505 4.593602 2.150938 41 H 4.904128 7.143524 6.283576 9.740582 6.905658 42 H 7.650927 10.059227 9.629229 13.898523 10.611245 43 H 6.517784 8.773201 8.654895 13.585939 9.854574 44 H 3.356338 5.095707 4.951283 9.788021 6.059534 45 H 2.579461 3.930866 3.509047 8.030031 4.423398 46 H 2.771827 4.805827 4.202438 8.590577 5.102911 47 H 2.697423 4.501049 4.416712 9.468498 5.611693 48 H 3.440357 5.716479 5.412513 10.249737 6.538517 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407635 1.399692 0.000000 24 C 2.789245 2.426716 1.399146 0.000000 25 C 2.414400 2.789164 2.407569 1.386120 0.000000 26 C 8.005932 9.042512 8.998184 7.904893 6.702709 27 C 8.679003 9.581282 9.337826 8.132036 7.056857 28 C 10.062202 10.964584 10.698345 9.472409 8.421644 29 C 10.818395 11.820465 11.681096 10.510622 9.378357 30 C 10.293840 11.396454 11.419676 10.343303 9.121413 31 C 8.937347 10.064396 10.147798 9.122059 7.867764 32 H 7.957274 8.390910 8.115153 7.366280 6.877985 33 H 9.046908 10.005277 10.067651 9.182932 8.135478 34 H 5.091750 5.978411 5.818373 4.709298 3.526900 35 H 6.793383 8.061473 8.385720 7.534688 6.162442 36 H 2.942637 4.261985 5.272404 5.281507 4.281305 37 H 1.084397 2.133400 3.385691 3.873407 3.401983 38 H 2.146848 1.083862 2.157586 3.408494 3.873001 39 H 3.873220 3.408603 2.157026 1.083982 2.147638 40 H 3.395692 3.872716 3.390749 2.142440 1.083568 41 H 8.239173 9.026523 8.651131 7.392598 6.419260 42 H 11.896397 12.887321 12.719946 11.529826 10.419488 43 H 11.021440 12.176227 12.282804 11.252767 9.998136 44 H 6.996852 8.149199 8.469557 7.717648 6.493483 45 H 5.341710 6.429166 6.724726 6.024363 4.851613 46 H 6.461651 7.448805 7.319183 6.159516 4.928033 47 H 6.817021 7.974602 8.117494 7.145012 5.828640 48 H 7.844139 8.946285 8.938127 7.824737 6.542653 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384947 0.000000 30 C 2.443020 2.785968 2.380730 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559837 5.492845 6.270332 7.037742 7.091187 33 H 3.049825 3.543571 3.918369 3.899874 3.446015 34 H 3.196770 3.609149 4.993490 5.876986 5.634936 35 H 2.758454 4.040157 4.998692 5.055748 4.099513 36 H 7.296786 8.316122 9.604953 10.031213 9.209447 37 H 8.304603 9.118385 10.487206 11.129023 10.480139 38 H 10.013834 10.597416 11.981599 12.807351 12.337621 39 H 8.131955 8.174662 9.461982 10.592997 10.567302 40 H 5.898291 6.137646 7.480699 8.486307 8.320380 41 H 2.146037 1.081635 2.145994 3.402901 3.867496 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162206 1.083386 44 H 2.752658 3.992896 4.928450 4.987711 4.059033 45 H 3.461358 4.469146 5.690065 6.121647 5.430980 46 H 3.332373 3.678398 4.770626 5.476069 5.248234 47 H 4.010169 4.742997 5.666716 5.989915 5.425469 48 H 2.668748 3.205893 3.956663 4.270885 3.875538 31 32 33 34 35 31 C 0.000000 32 H 6.399921 0.000000 33 H 2.983907 4.162719 0.000000 34 H 4.434773 5.025300 4.939822 0.000000 35 H 2.823869 7.125626 4.717968 3.490891 0.000000 36 H 7.845969 8.835470 8.537880 5.235506 5.212387 37 H 9.101481 8.415021 9.218532 5.622225 6.806281 38 H 10.990924 9.137380 10.836996 6.999129 8.928241 39 H 9.422529 7.414159 9.463130 4.995935 8.072180 40 H 7.124745 6.525034 7.563288 2.752367 5.623854 41 H 3.367021 5.154772 4.126559 3.169567 4.522645 42 H 3.386796 7.796182 4.661874 6.930401 6.063031 43 H 2.135602 7.883746 3.961845 6.556504 4.572211 44 H 2.821665 5.161008 2.696200 3.633696 2.562643 45 H 4.113848 4.605374 3.796704 2.539883 3.070290 46 H 4.258902 7.389812 6.180159 2.647847 3.061401 47 H 4.432643 8.586461 6.758214 3.889006 2.512484 48 H 3.076700 7.833366 5.640771 3.742879 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726908 2.457380 0.000000 39 H 6.291868 4.957347 4.303484 0.000000 40 H 4.747487 4.298105 4.956560 2.472108 0.000000 41 H 8.219260 8.790061 10.064969 7.332736 5.455347 42 H 11.095138 12.212093 13.878714 11.571433 9.507735 43 H 9.719470 11.124043 13.085628 11.529158 9.238623 44 H 5.985796 7.000219 8.945388 8.242347 6.075947 45 H 4.836379 5.447379 7.241166 6.598924 4.561328 46 H 5.816689 6.899140 8.475746 6.380767 4.040687 47 H 5.393020 7.007435 8.908424 7.556025 5.157829 48 H 6.714297 8.125848 9.936784 8.085772 5.700228 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518489 0.000000 44 H 4.475712 5.984660 4.538827 0.000000 45 H 4.538514 7.176814 6.087534 1.771946 0.000000 46 H 3.518020 6.435938 6.082659 4.762076 4.411335 47 H 4.911877 6.909361 6.005886 4.906873 4.853015 48 H 3.563920 5.172113 4.573714 4.424108 4.756260 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774639 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319096 0.0729732 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766543527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341981047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000021 -0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3665 3515. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000511 0.000001807 0.000000616 2 9 0.000000479 0.000001990 0.000001020 3 9 -0.000001937 -0.000000431 -0.000000623 4 8 -0.000001489 -0.000000680 0.000000629 5 7 0.000000955 -0.000001286 -0.000000617 6 7 0.000001550 -0.000000407 -0.000000613 7 7 0.000002159 -0.000001720 -0.000000211 8 7 0.000000011 0.000001054 0.000000641 9 7 0.000000045 -0.000003099 -0.000001695 10 6 0.000003147 -0.000001653 -0.000000794 11 6 0.000002144 0.000000061 0.000001092 12 6 0.000000658 -0.000000009 0.000000551 13 6 0.000000382 0.000001770 -0.000000359 14 6 -0.000000511 0.000000732 0.000001451 15 6 -0.000001408 0.000001213 0.000000507 16 6 -0.000001664 0.000000740 0.000000026 17 6 0.000000696 0.000001582 0.000000942 18 6 -0.000000287 0.000000323 -0.000000217 19 6 -0.000001344 -0.000001886 -0.000002779 20 6 0.000000184 0.000000146 -0.000000180 21 6 0.000001160 -0.000000407 0.000000434 22 6 0.000001690 -0.000001681 -0.000001394 23 6 -0.000000271 -0.000001689 -0.000000636 24 6 -0.000000271 -0.000001539 0.000000099 25 6 -0.000000175 -0.000001590 -0.000000876 26 6 -0.000000569 0.000000399 0.000000077 27 6 -0.000000893 0.000000167 0.000000093 28 6 -0.000000441 -0.000000249 -0.000000042 29 6 -0.000001032 0.000000704 0.000000237 30 6 -0.000000661 0.000001136 0.000001560 31 6 0.000000291 0.000001316 0.000000502 32 1 0.000002309 -0.000002330 -0.000001182 33 1 0.000001539 -0.000000133 0.000000256 34 1 0.000000049 -0.000000356 -0.000000880 35 1 -0.000000261 0.000001880 0.000001212 36 1 0.000000117 0.000001472 0.000001161 37 1 0.000000584 0.000000027 0.000000273 38 1 0.000000817 -0.000001228 -0.000000716 39 1 -0.000001412 -0.000002317 -0.000001658 40 1 -0.000001080 -0.000001147 -0.000000846 41 1 -0.000001015 -0.000000428 -0.000000685 42 1 -0.000001010 0.000000994 0.000000160 43 1 0.000000099 0.000001913 0.000001015 44 1 0.000001199 0.000001066 0.000000416 45 1 0.000001397 -0.000000150 0.000000734 46 1 -0.000002349 0.000000775 0.000000021 47 1 -0.000002144 0.000001756 0.000000695 48 1 -0.000001951 0.000001394 0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003147 RMS 0.000001169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001693 RMS 0.000000306 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 DE= -2.78D-10 DEPred=-2.20D-10 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 Eigenvalues --- 0.00000 0.00227 0.00287 0.00437 0.00608 Eigenvalues --- 0.00733 0.00890 0.01138 0.01270 0.01452 Eigenvalues --- 0.01606 0.01873 0.01923 0.01992 0.02036 Eigenvalues --- 0.02057 0.02102 0.02129 0.02169 0.02210 Eigenvalues --- 0.02221 0.02223 0.02243 0.02259 0.02302 Eigenvalues --- 0.02350 0.02371 0.02444 0.02497 0.02590 Eigenvalues --- 0.02725 0.03071 0.04030 0.04436 0.04576 Eigenvalues --- 0.04912 0.05163 0.05247 0.05502 0.05587 Eigenvalues --- 0.05920 0.06074 0.06297 0.06701 0.06998 Eigenvalues --- 0.07425 0.08136 0.08483 0.08990 0.11440 Eigenvalues --- 0.12441 0.13871 0.14303 0.14811 0.15265 Eigenvalues --- 0.15467 0.15776 0.15873 0.15957 0.15967 Eigenvalues --- 0.15984 0.16034 0.16100 0.16453 0.17117 Eigenvalues --- 0.18006 0.18356 0.19557 0.20352 0.21401 Eigenvalues --- 0.21772 0.22084 0.22332 0.22410 0.22635 Eigenvalues --- 0.22904 0.23402 0.24073 0.24507 0.24836 Eigenvalues --- 0.25032 0.25284 0.25478 0.26072 0.27455 Eigenvalues --- 0.28729 0.29350 0.30217 0.30601 0.31909 Eigenvalues --- 0.32729 0.32917 0.34047 0.34364 0.34518 Eigenvalues --- 0.34655 0.34864 0.34958 0.35421 0.35435 Eigenvalues --- 0.35459 0.35519 0.35580 0.35649 0.35703 Eigenvalues --- 0.36054 0.36068 0.36201 0.36975 0.37277 Eigenvalues --- 0.38099 0.39984 0.40514 0.41703 0.41752 Eigenvalues --- 0.42747 0.43219 0.44215 0.44273 0.45383 Eigenvalues --- 0.45855 0.46355 0.46865 0.47211 0.47969 Eigenvalues --- 0.48591 0.48615 0.49556 0.50572 0.50753 Eigenvalues --- 0.52093 0.53324 0.53500 0.55416 0.59621 Eigenvalues --- 0.62625 0.64759 1.27112 Eigenvalue 1 is 1.18D-07 Eigenvector: D13 A84 D18 D6 D17 1 0.29297 0.23129 -0.20644 -0.19918 -0.18377 D12 D64 D19 D49 D7 1 0.18028 0.17442 -0.16945 -0.15262 -0.15084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 102 101 100 99 98 RFO step: Lambda=-4.81719030D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.30547 0.16959 0.00137 0.45980 0.06377 Iteration 1 RMS(Cart)= 0.00003290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 -0.00001 0.00000 2.55984 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00001 0.00001 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 -0.00001 0.00000 2.78673 R32 2.71258 0.00000 0.00000 -0.00001 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86061 0.00000 0.00000 -0.00002 -0.00001 1.86060 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00001 0.00001 1.78838 A7 1.78572 0.00000 0.00000 0.00001 0.00001 1.78573 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 -0.00001 -0.00001 2.00892 A10 2.12277 0.00000 0.00000 0.00000 0.00001 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20985 0.00000 0.00000 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00001 0.00001 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 -0.00001 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00001 0.00001 2.14640 A41 2.15192 0.00000 0.00000 -0.00001 -0.00001 2.15191 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00001 0.00001 2.10974 A44 2.24729 0.00000 0.00000 -0.00001 0.00000 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08174 A47 2.20844 0.00000 0.00000 0.00001 0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 -0.00001 2.09184 A58 2.09285 0.00000 0.00000 0.00001 0.00001 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00001 0.00001 2.04378 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00001 0.00001 2.10131 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14151 0.00000 0.00000 0.00003 0.00003 3.14153 A85 3.14189 0.00000 0.00000 0.00001 0.00001 3.14190 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00002 0.00002 3.12763 D3 0.00807 0.00000 0.00000 0.00000 -0.00001 0.00806 D4 -3.11310 0.00000 0.00000 0.00002 0.00002 -3.11308 D5 1.26448 0.00000 0.00000 -0.00002 -0.00002 1.26446 D6 -0.84895 0.00000 0.00000 -0.00003 -0.00003 -0.84898 D7 -2.94999 0.00000 0.00000 -0.00002 -0.00002 -2.95001 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 -0.00002 -0.00001 3.08665 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D12 -3.08131 0.00000 0.00000 0.00002 0.00002 -3.08129 D13 0.06782 0.00000 -0.00001 0.00004 0.00003 0.06785 D14 -1.58260 0.00000 0.00001 0.00000 0.00001 -1.58259 D15 2.55896 0.00000 0.00001 0.00000 0.00001 2.55897 D16 0.51526 0.00000 0.00001 0.00000 0.00001 0.51527 D17 1.48599 0.00000 0.00002 -0.00003 -0.00001 1.48598 D18 -0.65564 0.00000 0.00002 -0.00003 -0.00001 -0.65565 D19 -2.69934 0.00000 0.00002 -0.00002 -0.00001 -2.69934 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00001 0.00001 -3.13533 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 -0.00002 -0.00001 3.13781 D26 -0.00853 0.00000 0.00000 0.00000 0.00001 -0.00852 D27 -3.13583 0.00000 0.00000 -0.00002 -0.00002 -3.13585 D28 0.01516 0.00000 -0.00001 -0.00001 -0.00001 0.01515 D29 -3.13629 0.00000 0.00000 -0.00001 -0.00002 -3.13631 D30 0.95270 0.00000 0.00002 -0.00001 0.00001 0.95271 D31 3.07483 0.00000 0.00001 -0.00001 0.00000 3.07484 D32 -1.09204 0.00000 0.00002 -0.00001 0.00001 -1.09204 D33 3.07679 0.00000 0.00001 -0.00001 0.00001 3.07680 D34 -1.08426 0.00000 0.00001 -0.00001 0.00000 -1.08426 D35 1.03205 0.00000 0.00001 -0.00001 0.00001 1.03206 D36 -1.11124 0.00000 0.00001 -0.00001 0.00001 -1.11124 D37 1.01089 0.00000 0.00001 -0.00001 0.00000 1.01089 D38 3.12720 0.00000 0.00001 -0.00001 0.00001 3.12720 D39 -1.04233 0.00000 0.00000 0.00001 0.00001 -1.04232 D40 1.08946 0.00000 0.00000 0.00001 0.00001 1.08947 D41 -3.13060 0.00000 0.00000 0.00001 0.00002 -3.13058 D42 3.12829 0.00000 0.00000 0.00001 0.00001 3.12830 D43 -1.02310 0.00000 0.00000 0.00001 0.00001 -1.02309 D44 1.04003 0.00000 0.00000 0.00001 0.00001 1.04004 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00001 0.00001 -3.12766 D47 -1.06454 0.00000 0.00000 0.00001 0.00001 -1.06453 D48 -0.02878 0.00000 -0.00001 -0.00002 -0.00003 -0.02881 D49 -3.13849 0.00000 0.00000 -0.00003 -0.00003 -3.13852 D50 2.04345 0.00000 -0.00001 -0.00002 -0.00003 2.04343 D51 -1.06626 0.00000 0.00000 -0.00002 -0.00003 -1.06628 D52 -2.13104 0.00000 0.00000 -0.00001 -0.00002 -2.13105 D53 1.04244 0.00000 0.00000 -0.00002 -0.00002 1.04242 D54 1.00704 0.00000 0.00001 0.00001 0.00002 1.00706 D55 3.10350 0.00000 0.00001 0.00001 0.00002 3.10353 D56 -1.08918 0.00000 0.00001 0.00002 0.00003 -1.08915 D57 -1.13155 0.00000 0.00001 0.00001 0.00002 -1.13153 D58 0.96492 0.00000 0.00001 0.00001 0.00002 0.96494 D59 3.05542 0.00000 0.00001 0.00002 0.00003 3.05545 D60 3.08500 0.00000 0.00001 0.00001 0.00002 3.08502 D61 -1.10172 0.00000 0.00001 0.00002 0.00002 -1.10169 D62 0.98879 0.00000 0.00001 0.00002 0.00003 0.98882 D63 2.36968 0.00000 0.00000 0.00001 0.00001 2.36969 D64 -0.78751 0.00000 0.00000 0.00003 0.00004 -0.78748 D65 -1.76457 0.00000 0.00000 0.00001 0.00001 -1.76456 D66 1.36143 0.00000 0.00001 0.00003 0.00003 1.36146 D67 0.30965 0.00000 0.00000 0.00001 0.00000 0.30965 D68 -2.84754 0.00000 0.00000 0.00003 0.00003 -2.84751 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13763 0.00000 0.00000 0.00001 0.00002 3.13765 D71 3.10445 0.00000 0.00000 -0.00002 -0.00002 3.10443 D72 -0.02644 0.00000 0.00000 -0.00001 -0.00001 -0.02645 D73 2.83196 0.00000 0.00000 -0.00001 -0.00001 2.83195 D74 -0.30741 0.00000 0.00000 -0.00001 -0.00001 -0.30742 D75 -0.32083 0.00000 0.00000 -0.00001 -0.00001 -0.32084 D76 2.82299 0.00000 0.00000 -0.00002 -0.00002 2.82297 D77 3.13260 0.00000 0.00000 0.00000 -0.00001 3.13259 D78 -0.02754 0.00000 0.00000 0.00001 0.00001 -0.02752 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11185 0.00000 0.00001 0.00001 0.00002 3.11186 D81 -3.13623 0.00000 0.00000 -0.00001 -0.00001 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00754 0.00000 -0.00001 -0.00001 -0.00001 0.00753 D84 -3.14057 0.00000 -0.00001 0.00000 -0.00001 -3.14058 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13921 0.00000 0.00000 0.00000 0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 -0.00001 -3.11603 D88 0.01590 0.00000 0.00000 -0.00001 -0.00001 0.01589 D89 3.13797 0.00000 0.00000 -0.00001 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 0.00000 -0.00001 0.00039 D91 0.00603 0.00000 0.00000 0.00000 -0.00001 0.00602 D92 -3.13155 0.00000 -0.00001 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00317 0.00000 0.00000 0.00000 0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00001 0.00000 0.00001 3.14075 D97 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00001 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 -0.00001 -0.00001 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 -0.00001 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00001 0.00001 3.10873 D107 -3.13280 0.00000 0.00001 -0.00001 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D110 -0.00044 0.00000 0.00000 -0.00001 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14023 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00071 D123 -0.00873 0.00000 0.00000 0.00001 0.00000 -0.00873 D124 -3.13978 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 0.000147 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.813840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992937 7.927674 6.677259 2 9 0 -2.006985 10.812320 2.835644 3 9 0 2.412126 9.469407 -0.000021 4 8 0 1.072965 8.393410 4.471285 5 7 0 1.117240 11.169726 5.084433 6 7 0 2.151823 10.906557 5.914653 7 7 0 2.699587 12.550916 4.462310 8 7 0 -0.511417 7.358193 6.486232 9 7 0 3.789873 4.281915 11.978486 10 6 0 3.071535 11.759358 5.503065 11 6 0 1.463983 12.145375 4.227300 12 6 0 -0.104887 10.396146 5.145342 13 6 0 -0.064490 9.169022 4.193469 14 6 0 -1.365221 8.319463 4.372178 15 6 0 -1.373797 7.104273 3.433535 16 6 0 -1.499427 7.859311 5.800371 17 6 0 -2.209292 7.235651 8.040549 18 6 0 -0.890975 7.007101 7.765336 19 6 0 2.997885 4.744269 11.268373 20 6 0 0.109665 6.428971 8.681385 21 6 0 -0.108390 6.398458 10.064215 22 6 0 0.832845 5.843614 10.916339 23 6 0 2.017526 5.316179 10.389576 24 6 0 2.251271 5.348919 9.010484 25 6 0 1.300569 5.902581 8.167305 26 6 0 0.062488 9.652375 2.751393 27 6 0 1.188026 9.325437 1.997199 28 6 0 1.313325 9.799647 0.701629 29 6 0 0.353014 10.600221 0.105835 30 6 0 -0.775540 10.932537 0.846869 31 6 0 -0.899226 10.457728 2.141306 32 1 0 4.042644 11.816683 5.974100 33 1 0 0.794453 12.524817 3.468893 34 1 0 0.904559 7.946444 5.320442 35 1 0 -2.219811 8.957064 4.135858 36 1 0 -2.757807 7.022018 8.945766 37 1 0 -1.011561 6.825573 10.485847 38 1 0 0.658273 5.825463 11.985895 39 1 0 3.169978 4.940420 8.605365 40 1 0 1.475364 5.924238 7.098146 41 1 0 1.961322 8.705411 2.430227 42 1 0 0.485531 10.953742 -0.909400 43 1 0 -1.558862 11.555801 0.432536 44 1 0 -0.946224 11.045166 4.900749 45 1 0 -0.210269 10.061452 6.177650 46 1 0 -0.494641 6.482329 3.614667 47 1 0 -2.270422 6.502940 3.599920 48 1 0 -1.365050 7.426695 2.389966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904211 0.000000 3 F 8.727985 5.419683 0.000000 4 O 4.649171 4.244118 4.789958 0.000000 5 N 5.471887 3.865951 5.515387 2.843561 0.000000 6 N 5.993652 5.175410 6.092334 3.092435 1.352362 7 N 7.660626 5.274522 5.430537 4.464396 2.190558 8 N 2.553182 5.243521 7.421308 2.764409 4.375540 9 N 9.348854 12.642836 13.126039 8.980203 10.105091 10 C 7.268999 5.814068 5.996887 4.048265 2.083791 11 C 6.607226 3.970058 5.092153 3.780167 1.344172 12 C 4.096456 3.020908 5.802497 2.419223 1.447664 13 C 4.035587 2.883991 4.879469 1.404479 2.488597 14 C 2.848922 2.997855 5.891252 2.441320 3.846286 15 C 3.717708 3.808938 5.631730 2.953886 5.045655 16 C 1.733256 4.215149 7.178942 2.944306 4.279996 17 C 1.718009 6.318586 9.539285 4.985305 5.939814 18 C 2.539608 6.326692 8.790574 4.077951 5.342996 19 C 8.191602 11.531734 12.233019 7.951223 9.113969 20 C 3.986072 7.607013 9.482214 4.744672 6.035563 21 C 4.704315 8.679809 10.820009 6.054445 7.004669 22 C 6.078627 9.902035 11.610660 6.935260 7.903130 23 C 6.760617 10.171831 11.195926 6.737041 7.951042 24 C 6.292506 9.279555 9.909264 5.591213 7.112081 25 C 4.975483 7.966935 8.981260 4.462801 6.105778 26 C 5.265229 2.373877 3.622783 2.358831 2.976228 27 C 6.429398 3.622417 2.346921 2.646321 3.596863 28 C 7.599758 4.074799 1.344893 4.030581 4.596144 29 C 7.843565 3.614754 2.351571 4.944239 5.069006 30 C 6.923836 2.342250 3.608211 4.795886 4.647131 31 C 5.599970 1.354611 4.065356 3.685071 3.638004 32 H 8.069586 6.888880 6.622569 4.774541 3.125387 33 H 6.765476 3.343906 4.897526 4.260385 2.133175 34 H 4.126958 4.781689 5.735809 0.974273 3.238901 35 H 2.848874 2.275484 6.230798 3.357468 4.114800 36 H 2.453899 7.229364 10.618146 6.047852 6.865083 37 H 4.432360 8.683929 11.343056 6.555785 7.251119 38 H 6.777333 10.756368 12.649764 7.952088 8.740822 39 H 7.114969 9.724702 9.753909 5.780244 7.444121 40 H 4.914938 7.361320 7.989351 3.627552 5.630136 41 H 6.571670 4.511196 2.587087 2.247763 3.718888 42 H 8.877737 4.500888 2.596534 5.987666 6.030899 43 H 7.363182 2.555095 4.506539 5.765304 5.380588 44 H 4.130833 2.333258 6.146469 3.360562 2.075365 45 H 3.542013 3.867945 6.737292 2.709380 2.045892 46 H 4.208322 4.652191 5.517056 2.615992 5.170112 47 H 3.467263 4.384549 6.609521 3.938451 5.954739 48 H 4.613229 3.474646 4.914445 3.348186 5.237576 6 7 8 9 10 6 N 0.000000 7 N 2.261252 0.000000 8 N 4.473303 6.432043 0.000000 9 N 9.129028 11.227555 7.624266 0.000000 10 C 1.320054 1.359441 5.759723 9.917622 0.000000 11 C 2.203396 1.321519 5.649964 11.283822 2.088256 12 C 2.438258 3.602033 3.345507 9.962170 3.475049 13 C 3.300537 4.376025 2.955607 9.967267 4.273117 14 C 4.630538 5.868218 2.474318 10.036569 5.726830 15 C 5.748331 6.878717 3.182316 10.375229 6.761194 16 C 4.757142 6.436869 1.302954 8.885019 6.016016 17 C 6.083939 8.071736 2.305146 7.760276 7.402019 18 C 5.281042 7.384849 1.379650 6.862041 6.588118 19 C 8.206822 10.361235 6.482027 1.159860 9.080510 20 C 5.645706 7.873150 2.463309 5.387453 6.876584 21 C 6.530727 8.781732 3.726323 4.831215 7.723682 22 C 7.238091 9.493529 4.871020 3.508714 8.325340 23 C 7.162074 9.377585 5.079515 2.595294 8.154966 24 C 6.362500 8.529691 4.247526 3.509249 7.353132 25 C 5.553274 7.738513 2.868467 4.832007 6.673554 26 C 3.993058 4.275871 4.420595 11.308160 4.589710 27 C 4.333047 4.331894 5.187444 11.481848 4.665048 28 C 5.394808 4.861474 6.538503 12.796334 5.475907 29 C 6.088672 5.318881 7.208846 13.881384 6.153377 30 C 5.852569 5.269447 6.681924 13.747242 6.096210 31 C 4.873243 4.766545 5.351252 12.525910 5.363078 32 H 2.099301 2.151373 6.393738 9.637908 1.080839 33 H 3.231557 2.148743 6.124022 12.220112 3.147838 34 H 3.266654 5.015942 1.926161 8.129167 4.389470 35 H 5.106449 6.101051 3.316513 10.930696 6.141697 36 H 6.955700 8.969573 3.347923 7.718657 8.262917 37 H 6.896176 9.101382 4.065802 5.634885 8.114309 38 H 8.056562 10.295776 5.827841 3.491348 9.113837 39 H 6.623546 8.677892 4.887639 3.492255 7.492120 40 H 5.165439 7.235967 2.525463 5.645520 6.256250 41 H 4.125841 4.411610 4.937673 10.680832 4.472303 42 H 7.024703 6.025635 8.283553 14.883869 6.961045 43 H 6.651640 5.946741 7.440719 14.656990 6.869664 44 H 3.262684 3.968809 4.036903 10.875042 4.124953 45 H 2.522469 4.196079 2.737430 9.113390 3.756086 46 H 5.645131 6.910089 3.002217 9.651547 6.643093 47 H 6.656282 7.875450 3.486596 10.576412 7.732295 48 H 6.074641 6.861015 4.184828 11.331487 6.938778 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346049 1.553553 0.000000 14 C 4.760565 2.549282 1.563838 0.000000 15 C 5.839157 3.921332 2.560269 1.535516 0.000000 16 C 5.443041 2.968053 2.521215 1.506482 2.487524 17 C 7.220748 4.774880 4.810211 3.917149 4.684004 18 C 6.668237 4.355218 4.256197 3.668886 4.359708 19 C 10.329856 8.891705 8.888805 8.909333 9.277171 20 C 7.372267 5.318657 5.261141 4.931381 5.495145 21 C 8.340803 6.338520 6.491811 6.137522 6.787146 22 C 9.211610 7.410080 7.553842 7.333987 7.902587 23 C 9.215095 7.603466 7.587552 7.528066 7.942598 24 C 8.348083 6.779772 6.569595 6.589160 6.879298 25 C 7.383957 5.594613 5.322067 5.229794 5.568202 26 C 3.218313 2.512410 1.526216 2.538100 3.003507 27 C 3.605766 3.567751 2.533153 3.629267 3.682332 28 C 4.237392 4.702523 3.806443 4.778962 4.684973 29 C 4.539628 5.064381 4.351022 5.133797 5.126121 30 C 4.232463 4.383419 3.849066 4.427604 4.658793 31 C 3.575511 3.107893 2.562990 3.125078 3.625015 32 H 3.131907 4.461701 5.200894 6.636392 7.615714 33 H 1.080475 2.854914 3.538948 4.813016 5.838224 34 H 4.374807 2.655312 1.924531 2.488021 3.075805 35 H 4.872784 2.750076 2.166485 1.092111 2.154491 36 H 8.144705 5.732883 5.869234 4.953823 5.683919 37 H 8.578929 6.487838 6.781056 6.303470 7.067106 38 H 10.039236 8.262368 8.510211 8.263369 8.882991 39 H 8.601700 7.243027 6.914310 7.064406 7.216368 40 H 6.851601 5.129191 4.619191 4.608354 4.789528 41 H 3.912821 3.807841 2.725412 3.871178 3.833183 42 H 5.363119 6.108961 5.433877 6.185448 6.093980 43 H 4.887272 5.066497 4.698349 5.102172 5.371810 44 H 2.733695 1.090367 2.190346 2.807918 4.226840 45 H 3.309036 1.090314 2.180518 2.761914 4.198675 46 H 6.023422 4.220526 2.781791 2.169514 1.092034 47 H 6.795326 4.715392 3.510902 2.171526 1.092347 48 H 5.800445 4.242376 2.824852 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734879 6.613662 5.702185 0.000000 20 C 3.596567 2.537512 1.474673 4.227593 0.000000 21 C 4.716932 3.034782 2.503544 3.719581 1.400250 22 C 5.972910 4.411636 3.775457 2.453545 2.420878 23 C 6.316430 5.202720 4.266759 1.435433 2.792160 24 C 5.538468 4.939347 3.764794 2.453792 2.421011 25 C 4.155857 3.756630 2.486848 3.720106 1.399863 26 C 3.866642 6.243133 5.748581 10.258899 6.749619 27 C 4.882218 7.240930 6.555023 10.498446 7.364151 28 C 6.137886 8.534791 7.909058 11.834300 8.745671 29 C 6.585732 8.991409 8.551372 12.879820 9.539318 30 C 5.874173 8.214113 7.955347 12.694138 9.079941 31 C 4.527777 6.848293 6.598227 11.451394 7.747346 32 H 6.812160 8.021394 7.119073 8.896060 7.198969 33 H 5.697774 7.609061 7.193419 11.234942 8.049742 34 H 2.452972 4.195269 3.175502 7.072045 3.772336 35 H 2.120051 4.267316 4.329118 9.790034 5.699081 36 H 3.489712 1.079780 2.208778 6.611402 2.940068 37 H 4.822895 2.753580 2.729226 4.584739 2.161140 38 H 6.859513 5.077137 4.648609 2.675370 3.403672 39 H 6.179907 5.875682 4.633374 2.675762 3.403979 40 H 3.778639 4.023012 2.686503 4.593603 2.150938 41 H 4.904135 7.143524 6.283569 9.740531 6.905635 42 H 7.650920 10.059218 9.629215 13.898475 10.611219 43 H 6.517762 8.773176 8.654866 13.585885 9.854536 44 H 3.356342 5.095694 4.951250 9.787948 6.059486 45 H 2.579476 3.930857 3.509012 8.029953 4.423343 46 H 2.771818 4.805825 4.202442 8.590565 5.102907 47 H 2.697435 4.501088 4.416757 9.468535 5.611735 48 H 3.440360 5.716497 5.412523 10.249719 6.538516 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399691 0.000000 24 C 2.789243 2.426712 1.399143 0.000000 25 C 2.414401 2.789163 2.407568 1.386119 0.000000 26 C 8.005907 9.042480 8.998145 7.904855 6.702678 27 C 8.678978 9.581248 9.337785 8.131997 7.056828 28 C 10.062176 10.964550 10.698304 9.472371 8.421615 29 C 10.818366 11.820429 11.681054 10.510582 9.378325 30 C 10.293805 11.396414 11.419630 10.343258 9.121374 31 C 8.937314 10.064358 10.147755 9.122015 7.867726 32 H 7.957216 8.390833 8.115053 7.366181 6.877915 33 H 9.046860 10.005218 10.067583 9.182868 8.135431 34 H 5.091730 5.978386 5.818343 4.709266 3.526872 35 H 6.793377 8.061463 8.385705 7.534671 6.162427 36 H 2.942646 4.261992 5.272407 5.281506 4.281303 37 H 1.084397 2.133401 3.385691 3.873405 3.401984 38 H 2.146847 1.083862 2.157585 3.408490 3.873000 39 H 3.873217 3.408599 2.157023 1.083981 2.147635 40 H 3.395693 3.872716 3.390750 2.142443 1.083569 41 H 8.239146 9.026485 8.651087 7.392557 6.419230 42 H 11.896368 12.887285 12.719905 11.529787 10.419457 43 H 11.021402 12.176184 12.282756 11.252720 9.998095 44 H 6.996803 8.149144 8.469494 7.717586 6.493431 45 H 5.341657 6.429107 6.724657 6.024292 4.851553 46 H 6.461648 7.448798 7.319173 6.159505 4.928022 47 H 6.817068 7.974645 8.117533 7.145046 5.828672 48 H 7.844142 8.946280 8.938113 7.824717 6.542637 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405788 1.385307 0.000000 29 C 2.825207 2.428904 1.384949 0.000000 30 C 2.443014 2.785968 2.380733 1.390396 0.000000 31 C 1.394881 2.378964 2.720501 2.394067 1.384308 32 H 5.559830 5.492804 6.270293 7.037733 7.091199 33 H 3.049837 3.543560 3.918359 3.899885 3.446048 34 H 3.196763 3.609144 4.993484 5.876977 5.634921 35 H 2.758458 4.040163 4.998692 5.055738 4.099496 36 H 7.296787 8.316124 9.604953 10.031207 9.209434 37 H 8.304587 9.118369 10.487189 11.129002 10.480112 38 H 10.013803 10.597383 11.981565 12.807316 12.337582 39 H 8.131912 8.174617 9.461939 10.592952 10.567253 40 H 5.898261 6.137621 7.480674 8.486277 8.320342 41 H 2.146033 1.081635 2.145997 3.402904 3.867496 42 H 3.908187 3.404877 2.147694 1.083162 2.162228 43 H 3.410118 3.868861 3.377269 2.162207 1.083386 44 H 2.752653 3.992880 4.928437 4.987705 4.059034 45 H 3.461355 4.469130 5.690052 6.121642 5.430980 46 H 3.332390 3.678428 4.770653 5.476080 5.248234 47 H 4.010163 4.743002 5.666710 5.989888 5.425430 48 H 2.668735 3.205883 3.956649 4.270862 3.875513 31 32 33 34 35 31 C 0.000000 32 H 6.399933 0.000000 33 H 2.983940 4.162723 0.000000 34 H 4.434759 5.025295 4.939824 0.000000 35 H 2.823858 7.125650 4.717997 3.490885 0.000000 36 H 7.845960 8.835482 8.537885 5.235500 5.212394 37 H 9.101457 8.414988 9.218498 5.622213 6.806282 38 H 10.990888 9.137306 10.836938 6.999106 8.928235 39 H 9.422481 7.414046 9.463062 4.995900 8.072158 40 H 7.124708 6.524976 7.563251 2.752339 5.623833 41 H 3.367020 5.154701 4.126533 3.169562 4.522652 42 H 3.386796 7.796172 4.661884 6.930393 6.063021 43 H 2.135599 7.883773 3.961888 6.556488 4.572186 44 H 2.821669 5.161019 2.696207 3.633678 2.562665 45 H 4.113850 4.605381 3.796709 2.539864 3.070317 46 H 4.258905 7.389804 6.180184 2.647841 3.061399 47 H 4.432615 8.586466 6.758227 3.889011 2.512472 48 H 3.076684 7.833337 5.640779 3.742854 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726916 2.457379 0.000000 39 H 6.291864 4.957345 4.303480 0.000000 40 H 4.747479 4.298106 4.956560 2.472108 0.000000 41 H 8.219260 8.790042 10.064931 7.332690 5.455323 42 H 11.095133 12.212072 13.878679 11.571389 9.507706 43 H 9.719452 11.124013 13.085587 11.529108 9.238582 44 H 5.985793 7.000182 8.945335 8.242282 6.075899 45 H 4.836381 5.447343 7.241111 6.598851 4.561274 46 H 5.816682 6.899140 8.475739 6.380751 4.040670 47 H 5.393056 7.007482 8.908469 7.556050 5.157848 48 H 6.714317 8.125859 9.936783 8.085742 5.700201 41 42 43 44 45 41 H 0.000000 42 H 4.287896 0.000000 43 H 4.950474 2.518493 0.000000 44 H 4.475685 5.984656 4.538833 0.000000 45 H 4.538484 7.176809 6.087538 1.771948 0.000000 46 H 3.518060 6.435949 6.082651 4.762081 4.411334 47 H 4.911896 6.909332 6.005834 4.906880 4.853033 48 H 3.563915 5.172090 4.573687 4.424114 4.756261 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774636 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319088 0.0729741 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 3126.4806004324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4381441021 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000046 -0.000005 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2357 1318. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000067 0.000002426 0.000001337 2 9 -0.000000774 0.000003092 0.000001866 3 9 -0.000001704 -0.000000738 -0.000000603 4 8 -0.000001320 0.000000905 0.000000302 5 7 0.000005730 -0.000002224 0.000001567 6 7 -0.000000571 -0.000001932 -0.000000044 7 7 0.000005154 0.000001000 0.000000044 8 7 -0.000001612 -0.000000375 0.000001464 9 7 -0.000001326 -0.000002260 -0.000001129 10 6 -0.000001426 -0.000001383 -0.000003208 11 6 0.000003282 -0.000000032 0.000001192 12 6 -0.000000995 -0.000000224 0.000001900 13 6 -0.000000206 -0.000000129 -0.000001074 14 6 -0.000001231 0.000001807 0.000000904 15 6 -0.000000376 0.000000916 0.000000573 16 6 0.000000701 0.000002496 -0.000000055 17 6 0.000000977 0.000000042 0.000000738 18 6 -0.000000056 0.000000769 -0.000002182 19 6 0.000003251 -0.000004832 -0.000002886 20 6 0.000000232 -0.000000470 0.000000742 21 6 0.000000399 -0.000001573 0.000000084 22 6 0.000000571 -0.000000410 -0.000000358 23 6 -0.000003008 0.000000006 0.000000505 24 6 0.000000658 -0.000002728 -0.000002437 25 6 -0.000000802 -0.000000111 -0.000000659 26 6 -0.000001123 -0.000000038 0.000002152 27 6 -0.000000174 0.000000206 -0.000000692 28 6 -0.000002030 0.000000863 -0.000001240 29 6 -0.000000039 0.000000205 0.000001139 30 6 0.000000262 0.000002400 -0.000001394 31 6 0.000000896 -0.000000082 0.000000395 32 1 0.000001474 -0.000002602 -0.000001641 33 1 0.000000816 -0.000000536 -0.000000600 34 1 0.000000918 -0.000001741 0.000000818 35 1 0.000000166 0.000002199 0.000001391 36 1 0.000000195 0.000002155 0.000000514 37 1 0.000001058 0.000000468 0.000000192 38 1 0.000000896 -0.000001232 -0.000000670 39 1 -0.000000831 -0.000002348 -0.000001643 40 1 -0.000000758 -0.000001164 0.000000003 41 1 -0.000000890 -0.000000607 -0.000001172 42 1 -0.000001436 0.000000806 0.000000729 43 1 0.000000035 0.000002086 0.000000692 44 1 0.000001239 0.000001008 0.000000693 45 1 0.000001083 0.000000069 0.000000267 46 1 -0.000002632 0.000000636 0.000000051 47 1 -0.000002215 0.000001631 0.000000778 48 1 -0.000002391 0.000001582 0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005730 RMS 0.000001541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003824 RMS 0.000000779 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 DE= 8.69D-11 DEPred=-6.81D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00231 0.00304 0.00452 0.00554 Eigenvalues --- 0.00866 0.00923 0.00983 0.01321 0.01481 Eigenvalues --- 0.01609 0.01870 0.01911 0.01982 0.02027 Eigenvalues --- 0.02067 0.02106 0.02127 0.02164 0.02198 Eigenvalues --- 0.02220 0.02240 0.02251 0.02271 0.02296 Eigenvalues --- 0.02317 0.02388 0.02437 0.02562 0.02636 Eigenvalues --- 0.02673 0.03353 0.03612 0.04072 0.04635 Eigenvalues --- 0.05035 0.05067 0.05253 0.05517 0.05637 Eigenvalues --- 0.05725 0.05920 0.06076 0.06757 0.06785 Eigenvalues --- 0.07504 0.08045 0.08636 0.08955 0.11810 Eigenvalues --- 0.12943 0.13942 0.14665 0.15076 0.15357 Eigenvalues --- 0.15573 0.15775 0.15863 0.15933 0.15954 Eigenvalues --- 0.15997 0.16030 0.16099 0.16527 0.17720 Eigenvalues --- 0.17991 0.18228 0.19993 0.20295 0.21361 Eigenvalues --- 0.21938 0.21977 0.22185 0.22286 0.22455 Eigenvalues --- 0.22920 0.23545 0.24001 0.24592 0.24849 Eigenvalues --- 0.25018 0.25087 0.25748 0.25986 0.27488 Eigenvalues --- 0.28448 0.29408 0.30049 0.30603 0.32282 Eigenvalues --- 0.32896 0.33687 0.34359 0.34476 0.34610 Eigenvalues --- 0.34739 0.34825 0.34960 0.35384 0.35422 Eigenvalues --- 0.35509 0.35575 0.35590 0.35643 0.35745 Eigenvalues --- 0.35977 0.36391 0.36540 0.37159 0.37376 Eigenvalues --- 0.37956 0.39844 0.40491 0.41262 0.41764 Eigenvalues --- 0.42735 0.42930 0.44256 0.44640 0.45737 Eigenvalues --- 0.46217 0.46525 0.46811 0.47232 0.47517 Eigenvalues --- 0.48446 0.48709 0.49469 0.50597 0.50763 Eigenvalues --- 0.52235 0.53582 0.53625 0.55518 0.59726 Eigenvalues --- 0.62395 0.66609 1.27236 Eigenvalue 1 is 3.80D-07 Eigenvector: A84 D75 D76 D73 D74 1 -0.29527 -0.27978 -0.27114 -0.24585 -0.23722 D19 D31 D18 D32 D30 1 0.22382 0.20191 0.19779 0.19537 0.18693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 103 102 101 100 99 RFO step: Lambda=-3.08225526D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04541 0.20706 0.11324 0.01751 0.61678 Iteration 1 RMS(Cart)= 0.00004238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55984 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 -0.00001 0.00000 -0.00001 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 -0.00001 0.00000 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00001 2.78673 R32 2.71258 0.00000 0.00001 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86060 0.00000 0.00002 0.00000 0.00002 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 -0.00001 0.00000 0.00000 1.78838 A7 1.78573 0.00000 -0.00001 0.00000 -0.00001 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00892 0.00000 0.00001 0.00000 0.00001 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00001 2.20985 A15 1.95450 0.00000 0.00000 0.00000 -0.00001 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 -0.00001 0.00000 -0.00001 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00001 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89667 0.00000 0.00000 0.00000 0.00001 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 -0.00001 2.14640 A41 2.15191 0.00000 0.00000 0.00000 0.00001 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 -0.00001 0.00000 -0.00001 2.10973 A44 2.24728 0.00000 0.00001 0.00000 0.00001 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20844 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 -0.00001 0.00000 -0.00001 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10131 0.00000 -0.00001 0.00000 -0.00001 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 -0.00003 0.00000 -0.00003 3.14151 A85 3.14190 0.00000 -0.00001 0.00000 -0.00001 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12763 0.00000 -0.00002 0.00000 -0.00002 3.12761 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 -0.00002 0.00000 -0.00002 -3.11310 D5 1.26446 0.00000 0.00002 0.00000 0.00002 1.26448 D6 -0.84898 0.00000 0.00003 0.00000 0.00003 -0.84895 D7 -2.95001 0.00000 0.00002 0.00000 0.00002 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 -0.00001 0.00508 D9 3.08665 0.00000 0.00002 0.00000 0.00002 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14013 0.00000 -0.00001 0.00000 -0.00001 -3.14014 D12 -3.08129 0.00000 -0.00002 0.00000 -0.00002 -3.08132 D13 0.06785 0.00000 -0.00004 0.00000 -0.00004 0.06781 D14 -1.58259 0.00000 0.00000 -0.00001 -0.00001 -1.58260 D15 2.55897 0.00000 0.00000 -0.00001 -0.00001 2.55896 D16 0.51527 0.00000 0.00000 -0.00001 -0.00001 0.51526 D17 1.48598 0.00000 0.00003 -0.00001 0.00002 1.48600 D18 -0.65565 0.00000 0.00003 -0.00001 0.00002 -0.65563 D19 -2.69934 0.00000 0.00003 -0.00001 0.00002 -2.69933 D20 -0.00262 0.00000 0.00000 0.00000 0.00001 -0.00262 D21 3.13199 0.00000 0.00001 0.00000 0.00001 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13533 0.00000 -0.00001 0.00000 -0.00001 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13781 0.00000 0.00001 0.00000 0.00002 3.13783 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13585 0.00000 0.00001 0.00000 0.00002 -3.13583 D28 0.01515 0.00000 0.00001 0.00000 0.00001 0.01515 D29 -3.13631 0.00000 0.00001 0.00000 0.00001 -3.13630 D30 0.95271 0.00000 0.00001 0.00000 0.00001 0.95272 D31 3.07484 0.00000 0.00001 0.00000 0.00001 3.07485 D32 -1.09204 0.00000 0.00001 0.00000 0.00001 -1.09203 D33 3.07680 0.00000 0.00001 0.00000 0.00001 3.07681 D34 -1.08426 0.00000 0.00001 0.00000 0.00001 -1.08425 D35 1.03206 0.00000 0.00001 0.00000 0.00001 1.03206 D36 -1.11124 0.00000 0.00001 0.00000 0.00001 -1.11123 D37 1.01089 0.00000 0.00001 0.00000 0.00001 1.01090 D38 3.12720 0.00000 0.00001 0.00000 0.00001 3.12722 D39 -1.04232 0.00000 -0.00001 0.00000 -0.00001 -1.04233 D40 1.08947 0.00000 -0.00001 0.00000 -0.00001 1.08946 D41 -3.13058 0.00000 -0.00001 0.00000 -0.00002 -3.13060 D42 3.12830 0.00000 -0.00001 0.00000 -0.00001 3.12829 D43 -1.02309 0.00000 -0.00001 0.00000 -0.00001 -1.02310 D44 1.04004 0.00000 -0.00001 0.00000 -0.00001 1.04002 D45 1.02373 0.00000 0.00000 0.00000 -0.00001 1.02372 D46 -3.12766 0.00000 0.00000 0.00000 -0.00001 -3.12767 D47 -1.06453 0.00000 -0.00001 -0.00001 -0.00001 -1.06454 D48 -0.02881 0.00000 0.00002 -0.00001 0.00001 -0.02880 D49 -3.13852 0.00000 0.00003 -0.00001 0.00002 -3.13850 D50 2.04343 0.00000 0.00002 -0.00001 0.00001 2.04344 D51 -1.06628 0.00000 0.00002 -0.00001 0.00002 -1.06626 D52 -2.13105 0.00000 0.00001 -0.00001 0.00001 -2.13105 D53 1.04242 0.00000 0.00002 -0.00001 0.00001 1.04243 D54 1.00706 0.00000 -0.00001 0.00001 0.00000 1.00706 D55 3.10353 0.00000 -0.00001 0.00001 0.00000 3.10352 D56 -1.08915 0.00000 -0.00002 0.00001 -0.00001 -1.08916 D57 -1.13153 0.00000 -0.00001 0.00001 0.00000 -1.13153 D58 0.96494 0.00000 -0.00001 0.00001 -0.00001 0.96493 D59 3.05545 0.00000 -0.00002 0.00001 -0.00001 3.05544 D60 3.08502 0.00000 -0.00001 0.00001 0.00000 3.08502 D61 -1.10169 0.00000 -0.00002 0.00001 -0.00001 -1.10170 D62 0.98882 0.00000 -0.00002 0.00001 -0.00001 0.98881 D63 2.36969 0.00000 -0.00001 0.00001 -0.00001 2.36968 D64 -0.78748 0.00000 -0.00003 0.00000 -0.00003 -0.78750 D65 -1.76456 0.00000 -0.00001 0.00001 0.00000 -1.76456 D66 1.36146 0.00000 -0.00003 0.00001 -0.00002 1.36144 D67 0.30965 0.00000 -0.00001 0.00001 0.00000 0.30965 D68 -2.84751 0.00000 -0.00002 0.00001 -0.00002 -2.84753 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13765 0.00000 -0.00001 0.00000 -0.00001 3.13764 D71 3.10443 0.00000 0.00001 0.00000 0.00001 3.10445 D72 -0.02645 0.00000 0.00001 0.00000 0.00001 -0.02644 D73 2.83195 0.00000 0.00001 0.00000 0.00001 2.83196 D74 -0.30742 0.00000 0.00001 0.00000 0.00001 -0.30742 D75 -0.32084 0.00000 0.00001 0.00000 0.00002 -0.32082 D76 2.82297 0.00000 0.00002 0.00000 0.00001 2.82298 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02752 0.00000 -0.00001 0.00000 -0.00001 -0.02753 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 -0.00001 0.00000 -0.00001 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00001 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00001 0.00000 0.00001 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01589 0.00000 0.00001 0.00000 0.00001 0.01590 D89 3.13796 0.00000 0.00001 0.00000 0.00001 3.13797 D90 0.00039 0.00000 0.00000 0.00000 0.00001 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 -0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02720 0.00000 0.00001 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00001 -0.02213 D106 3.10873 0.00000 -0.00001 0.00000 -0.00001 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13279 D108 -0.00193 0.00000 -0.00001 0.00000 0.00000 -0.00193 D109 3.13916 0.00000 0.00000 0.00000 0.00001 3.13917 D110 -0.00044 0.00000 0.00001 0.00000 0.00001 -0.00043 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 -0.00001 3.13176 D122 0.00071 0.00000 0.00001 0.00000 0.00001 0.00071 D123 -0.00873 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.237679D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927711 6.677282 2 9 0 -2.006968 10.812345 2.835632 3 9 0 2.412122 9.469366 -0.000036 4 8 0 1.072982 8.393437 4.471296 5 7 0 1.117231 11.169762 5.084403 6 7 0 2.151822 10.906626 5.914617 7 7 0 2.699535 12.550999 4.462264 8 7 0 -0.511396 7.358189 6.486241 9 7 0 3.789816 4.281826 11.978536 10 6 0 3.071506 11.759451 5.503016 11 6 0 1.463939 12.145420 4.227265 12 6 0 -0.104888 10.396167 5.145334 13 6 0 -0.064479 9.169036 4.193470 14 6 0 -1.365206 8.319478 4.372193 15 6 0 -1.373797 7.104280 3.433560 16 6 0 -1.499400 7.859332 5.800388 17 6 0 -2.209267 7.235658 8.040560 18 6 0 -0.890954 7.007092 7.765341 19 6 0 2.997857 4.744186 11.268395 20 6 0 0.109678 6.428947 8.681395 21 6 0 -0.108391 6.398421 10.064223 22 6 0 0.832833 5.843567 10.916353 23 6 0 2.017511 5.316121 10.389597 24 6 0 2.251270 5.348868 9.010507 25 6 0 1.300584 5.902552 8.167324 26 6 0 0.062495 9.652374 2.751388 27 6 0 1.188029 9.325426 1.997189 28 6 0 1.313326 9.799623 0.701614 29 6 0 0.353023 10.600203 0.105819 30 6 0 -0.775525 10.932534 0.846853 31 6 0 -0.899214 10.457730 2.141294 32 1 0 4.042618 11.816799 5.974040 33 1 0 0.794391 12.524828 3.468855 34 1 0 0.904585 7.946456 5.320448 35 1 0 -2.219794 8.957084 4.135879 36 1 0 -2.757786 7.022039 8.945777 37 1 0 -1.011560 6.825544 10.485850 38 1 0 0.658250 5.825407 11.985907 39 1 0 3.169976 4.940360 8.605392 40 1 0 1.475392 5.924214 7.098168 41 1 0 1.961326 8.705399 2.430214 42 1 0 0.485537 10.953717 -0.909418 43 1 0 -1.558840 11.555804 0.432514 44 1 0 -0.946234 11.045175 4.900741 45 1 0 -0.210257 10.061477 6.177644 46 1 0 -0.494644 6.482332 3.614684 47 1 0 -2.270422 6.502950 3.599964 48 1 0 -1.365070 7.426693 2.389988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904229 0.000000 3 F 8.727978 5.419683 0.000000 4 O 4.649163 4.244126 4.789961 0.000000 5 N 5.471872 3.865920 5.515398 2.843561 0.000000 6 N 5.993648 5.175381 6.092340 3.092441 1.352358 7 N 7.660612 5.274469 5.430580 4.464424 2.190561 8 N 2.553182 5.243555 7.421308 2.764416 4.375576 9 N 9.348854 12.642906 13.126111 8.980266 10.105218 10 C 7.268991 5.814022 5.996904 4.048283 2.083785 11 C 6.607203 3.970004 5.092190 3.780182 1.344173 12 C 4.096436 3.020899 5.802511 2.419222 1.447666 13 C 4.035578 2.883999 4.879472 1.404478 2.488595 14 C 2.848917 2.997876 5.891250 2.441322 3.846278 15 C 3.717699 3.808959 5.631731 2.953905 5.045657 16 C 1.733256 4.215173 7.178937 2.944301 4.279993 17 C 1.718009 6.318614 9.539281 4.985305 5.939834 18 C 2.539608 6.326726 8.790574 4.077957 5.343038 19 C 8.191605 11.531796 12.233068 7.951272 9.114084 20 C 3.986074 7.607056 9.482228 4.744693 6.035631 21 C 4.704309 8.679853 10.820028 6.054467 7.004745 22 C 6.078622 9.902084 11.610690 6.935291 7.903219 23 C 6.760618 10.171887 11.195965 6.737083 7.951144 24 C 6.292515 9.279614 9.909302 5.591261 7.112182 25 C 4.975494 7.966988 8.981283 4.462839 6.105859 26 C 5.265224 2.373880 3.622785 2.358832 2.976221 27 C 6.429393 3.622419 2.346920 2.646326 3.596870 28 C 7.599756 4.074800 1.344892 4.030586 4.596147 29 C 7.843570 3.614754 2.351570 4.944243 5.068995 30 C 6.923847 2.342252 3.608209 4.795892 4.647111 31 C 5.599976 1.354613 4.065354 3.685074 3.637985 32 H 8.069582 6.888833 6.622578 4.774556 3.125379 33 H 6.765435 3.343828 4.897562 4.260387 2.133173 34 H 4.126958 4.781712 5.735806 0.974273 3.238925 35 H 2.848866 2.275506 6.230800 3.357466 4.114775 36 H 2.453893 7.229385 10.618141 6.047851 6.865098 37 H 4.432346 8.683965 11.343068 6.555796 7.251180 38 H 6.777323 10.756415 12.649796 7.952117 8.740912 39 H 7.114982 9.724766 9.753955 5.780300 7.444230 40 H 4.914959 7.361376 7.989372 3.627596 5.630213 41 H 6.571667 4.511202 2.587079 2.247775 3.718911 42 H 8.877742 4.500885 2.596537 5.987671 6.030887 43 H 7.363201 2.555098 4.506536 5.765311 5.380563 44 H 4.130804 2.333246 6.146490 3.360561 2.075366 45 H 3.541996 3.867947 6.737299 2.709370 2.045897 46 H 4.208318 4.652210 5.517052 2.616019 5.170127 47 H 3.467248 4.384574 6.609527 3.938466 5.954736 48 H 4.613216 3.474661 4.914459 3.348214 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473354 6.432095 0.000000 9 N 9.129190 11.227746 7.624286 0.000000 10 C 1.320055 1.359439 5.759777 9.917822 0.000000 11 C 2.203395 1.321520 5.650001 11.283971 2.088249 12 C 2.438259 3.602038 3.345533 9.962255 3.475048 13 C 3.300539 4.376037 2.955622 9.967329 4.273121 14 C 4.630539 5.868220 2.474322 10.036600 5.726831 15 C 5.748346 6.878737 3.182305 10.375248 6.761212 16 C 4.757150 6.436876 1.302954 8.885036 6.016024 17 C 6.083974 8.071765 2.305144 7.760269 7.402054 18 C 5.281101 7.384906 1.379649 6.862047 6.588181 19 C 8.206971 10.361407 6.482042 1.159860 9.080692 20 C 5.645797 7.873243 2.463316 5.387456 6.876685 21 C 6.530827 8.781834 3.726329 4.831210 7.723795 22 C 7.238209 9.493655 4.871029 3.508706 8.325477 23 C 7.162208 9.377734 5.079528 2.595295 8.155126 24 C 6.362633 8.529838 4.247542 3.509259 7.353288 25 C 5.553382 7.738629 2.868482 4.832015 6.673677 26 C 3.993050 4.275874 4.420606 11.308225 4.589703 27 C 4.333051 4.331924 5.187451 11.481919 4.665059 28 C 5.394806 4.861495 6.538510 12.796407 5.475909 29 C 6.088654 5.318866 7.208860 13.881456 6.153352 30 C 5.852544 5.269409 6.681946 13.747313 6.096170 31 C 4.873222 4.766516 5.351273 12.525978 5.363047 32 H 2.099299 2.151369 6.393794 9.638138 1.080838 33 H 3.231555 2.148748 6.124039 12.220242 3.147835 34 H 3.266687 5.015989 1.926171 8.129219 4.389511 35 H 5.106432 6.101028 3.316517 10.930723 6.141675 36 H 6.955731 8.969595 3.347922 7.718645 8.262949 37 H 6.896259 9.101464 4.065802 5.634876 8.114401 38 H 8.056681 10.295904 5.827849 3.491333 9.113976 39 H 6.623688 8.678056 4.887658 3.492272 7.492292 40 H 5.165538 7.236076 2.525483 5.645528 6.256363 41 H 4.125864 4.411669 4.937680 10.680909 4.472342 42 H 7.024683 6.025617 8.283566 14.883942 6.961016 43 H 6.651609 5.946684 7.440747 14.657063 6.869612 44 H 3.262682 3.968804 4.036924 10.875120 4.124944 45 H 2.522474 4.196086 2.737459 9.113467 3.756089 46 H 5.645162 6.910129 3.002206 9.651572 6.643132 47 H 6.656292 7.875464 3.486574 10.576405 7.732309 48 H 6.074659 6.861039 4.184823 11.331518 6.938800 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346053 1.553553 0.000000 14 C 4.760557 2.549271 1.563836 0.000000 15 C 5.839163 3.921329 2.560273 1.535517 0.000000 16 C 5.443037 2.968045 2.521212 1.506481 2.487520 17 C 7.220764 4.774889 4.810215 3.917145 4.683986 18 C 6.668277 4.355246 4.256210 3.668886 4.359692 19 C 10.329989 8.891782 8.888856 8.909357 9.277179 20 C 7.372338 5.318703 5.261168 4.931391 5.495138 21 C 8.340882 6.338569 6.491839 6.137529 6.787134 22 C 9.211707 7.410138 7.553877 7.333999 7.902582 23 C 9.215210 7.603534 7.587596 7.528086 7.942602 24 C 8.348198 6.779843 6.569643 6.589186 6.879311 25 C 7.384047 5.594671 5.322107 5.229817 5.568212 26 C 3.218313 2.512413 1.526217 2.538100 3.003512 27 C 3.605791 3.567763 2.533157 3.629267 3.682337 28 C 4.237412 4.702535 3.806448 4.778965 4.684980 29 C 4.539620 5.064388 4.351027 5.133806 5.126134 30 C 4.232432 4.383421 3.849073 4.427619 4.658811 31 C 3.575482 3.107893 2.562995 3.125089 3.625026 32 H 3.131900 4.461699 5.200896 6.636394 7.615736 33 H 1.080477 2.854905 3.538936 4.812988 5.838205 34 H 4.374840 2.655331 1.924543 2.488028 3.075814 35 H 4.872754 2.750051 2.166477 1.092111 2.154495 36 H 8.144713 5.732885 5.869235 4.953817 5.683901 37 H 8.578990 6.487874 6.781074 6.303468 7.067086 38 H 10.039334 8.262425 8.510245 8.263378 8.882982 39 H 8.601828 7.243104 6.914365 7.064438 7.216389 40 H 6.851688 5.129250 4.619236 4.608387 4.789550 41 H 3.912868 3.807862 2.725421 3.871180 3.833189 42 H 5.363109 6.108967 5.433882 6.185457 6.093993 43 H 4.887226 5.066498 4.698358 5.102192 5.371833 44 H 2.733687 1.090367 2.190347 2.807904 4.226829 45 H 3.309038 1.090314 2.180516 2.761906 4.198672 46 H 6.023443 4.220533 2.781800 2.169517 1.092033 47 H 6.795324 4.715383 3.510904 2.171526 1.092348 48 H 5.800454 4.242377 2.824862 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734893 6.613659 5.702191 0.000000 20 C 3.596573 2.537510 1.474676 4.227596 0.000000 21 C 4.716933 3.034775 2.503547 3.719583 1.400250 22 C 5.972915 4.411629 3.775461 2.453549 2.420880 23 C 6.316441 5.202715 4.266763 1.435435 2.792161 24 C 5.538485 4.939349 3.764800 2.453792 2.421013 25 C 4.155873 3.756633 2.486853 3.720107 1.399863 26 C 3.866642 6.243137 5.748592 10.258950 6.749644 27 C 4.882215 7.240931 6.555030 10.498500 7.364172 28 C 6.137886 8.534794 7.909065 11.834354 8.745692 29 C 6.585739 8.991419 8.551386 12.879875 9.539344 30 C 5.874187 8.214131 7.955369 12.694196 9.079974 31 C 4.527788 6.848309 6.598248 11.451451 7.747379 32 H 6.812170 8.021435 7.119141 8.896267 7.199079 33 H 5.697752 7.609059 7.193441 11.235055 8.049793 34 H 2.452973 4.195274 3.175511 7.072086 3.772357 35 H 2.120051 4.267312 4.329120 9.790055 5.699090 36 H 3.489709 1.079779 2.208781 6.611399 2.940069 37 H 4.822889 2.753568 2.729226 4.584742 2.161139 38 H 6.859515 5.077127 4.648611 2.675374 3.403673 39 H 6.179928 5.875685 4.633381 2.675760 3.403981 40 H 3.778664 4.023021 2.686510 4.593600 2.150939 41 H 4.904134 7.143527 6.283576 9.740588 6.905657 42 H 7.650927 10.059227 9.629227 13.898531 10.611244 43 H 6.517784 8.773203 8.654895 13.585947 9.854575 44 H 3.356330 5.095698 4.951273 9.788020 6.059526 45 H 2.579468 3.930872 3.509045 8.030026 4.423392 46 H 2.771816 4.805810 4.202426 8.590577 5.102902 47 H 2.697427 4.501055 4.416725 9.468519 5.611710 48 H 3.440356 5.716479 5.412511 10.249736 6.538515 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005933 9.042515 8.998189 7.904901 6.702715 27 C 8.679003 9.581283 9.337830 8.132042 7.056861 28 C 10.062202 10.964585 10.698349 9.472415 8.421647 29 C 10.818396 11.820467 11.681101 10.510629 9.378360 30 C 10.293841 11.396457 11.419681 10.343310 9.121417 31 C 8.937349 10.064400 10.147804 9.122067 7.867769 32 H 7.957342 8.390988 8.115233 7.366355 6.878049 33 H 9.046920 10.005296 10.067678 9.182962 8.135501 34 H 5.091752 5.978415 5.818379 4.709305 3.526905 35 H 6.793382 8.061472 8.385723 7.534695 6.162448 36 H 2.942637 4.261984 5.272403 5.281509 4.281309 37 H 1.084397 2.133400 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390748 2.142440 1.083568 41 H 8.239173 9.026524 8.651135 7.392606 6.419265 42 H 11.896397 12.887323 12.719951 11.529833 10.419491 43 H 11.021444 12.176232 12.282810 11.252775 9.998142 44 H 6.996846 8.149196 8.469556 7.717650 6.493483 45 H 5.341709 6.429165 6.724723 6.024359 4.851610 46 H 6.461640 7.448797 7.319181 6.159520 4.928033 47 H 6.817034 7.974617 8.117515 7.145039 5.828665 48 H 7.844136 8.946282 8.938127 7.824739 6.542654 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559819 5.492809 6.270287 7.037700 7.091154 33 H 3.049823 3.543575 3.918374 3.899872 3.446003 34 H 3.196770 3.609148 4.993488 5.876984 5.634934 35 H 2.758458 4.040164 4.998698 5.055751 4.099514 36 H 7.296787 8.316124 9.604954 10.031214 9.209447 37 H 8.304605 9.118386 10.487207 11.129024 10.480141 38 H 10.013837 10.597419 11.981602 12.807354 12.337625 39 H 8.131966 8.174672 9.461992 10.593006 10.567311 40 H 5.898301 6.137655 7.480706 8.486314 8.320387 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752661 3.992897 4.928455 4.987719 4.059044 45 H 3.461356 4.469136 5.690059 6.121648 5.430986 46 H 3.332394 3.678432 4.770655 5.476087 5.248246 47 H 4.010169 4.743010 5.666722 5.989908 5.425454 48 H 2.668747 3.205900 3.956666 4.270882 3.875533 31 32 33 34 35 31 C 0.000000 32 H 6.399899 0.000000 33 H 2.983892 4.162719 0.000000 34 H 4.434772 5.025334 4.939841 0.000000 35 H 2.823870 7.125630 4.717947 3.490890 0.000000 36 H 7.845970 8.835521 8.537876 5.235506 5.212384 37 H 9.101484 8.415092 9.218542 5.622227 6.806278 38 H 10.990929 9.137465 10.837017 6.999134 8.928240 39 H 9.422539 7.414238 9.463169 4.995945 8.072189 40 H 7.124754 6.525095 7.563318 2.752376 5.623865 41 H 3.367021 5.154734 4.126567 3.169566 4.522655 42 H 3.386795 7.796135 4.661872 6.930400 6.063034 43 H 2.135603 7.883714 3.961827 6.556504 4.572211 44 H 2.821675 5.161010 2.696191 3.633695 2.562633 45 H 4.113855 4.605383 3.796703 2.539876 3.070297 46 H 4.258913 7.389847 6.180181 2.647854 3.061403 47 H 4.432631 8.586483 6.758201 3.889016 2.512477 48 H 3.076696 7.833361 5.640763 3.742871 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726904 2.457378 0.000000 39 H 6.291868 4.957346 4.303482 0.000000 40 H 4.747491 4.298106 4.956559 2.472106 0.000000 41 H 8.219263 8.790062 10.064971 7.332747 5.455357 42 H 11.095139 12.212094 13.878717 11.571443 9.507741 43 H 9.719472 11.124047 13.085634 11.529169 9.238631 44 H 5.985788 7.000214 8.945385 8.242353 6.075952 45 H 4.836388 5.447383 7.241168 6.598922 4.561329 46 H 5.816670 6.899124 8.475735 6.380774 4.040693 47 H 5.393022 7.007441 8.908436 7.556052 5.157857 48 H 6.714296 8.125844 9.936780 8.085774 5.700231 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475708 5.984670 4.538841 0.000000 45 H 4.538497 7.176815 6.087545 1.771950 0.000000 46 H 3.518066 6.435957 6.082667 4.762080 4.411340 47 H 4.911903 6.909353 6.005865 4.906862 4.853023 48 H 3.563933 5.172110 4.573708 4.424106 4.756261 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319098 0.0729730 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4760009680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4335447133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000034 0.000005 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3671 3571. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 0.000001949 0.000001223 2 9 0.000000487 0.000001763 0.000001159 3 9 -0.000001483 -0.000000574 -0.000000737 4 8 -0.000000308 -0.000000184 -0.000000454 5 7 0.000001624 -0.000000307 0.000000158 6 7 0.000001747 -0.000001279 -0.000000406 7 7 0.000002101 -0.000001519 -0.000000277 8 7 -0.000000167 0.000000441 0.000000157 9 7 -0.000000153 -0.000003016 -0.000001977 10 6 0.000002093 -0.000001698 -0.000000614 11 6 0.000001533 -0.000000553 -0.000000045 12 6 0.000001182 0.000000382 0.000000322 13 6 -0.000000161 0.000000154 0.000000088 14 6 -0.000000606 0.000001179 0.000000639 15 6 -0.000001701 0.000001409 0.000000491 16 6 -0.000000404 0.000001131 0.000000704 17 6 0.000000101 0.000001312 0.000000733 18 6 0.000000094 0.000000393 0.000000400 19 6 0.000000249 -0.000002673 -0.000001594 20 6 -0.000000117 -0.000000438 -0.000000135 21 6 0.000000412 -0.000000173 -0.000000255 22 6 0.000000531 -0.000001226 -0.000000594 23 6 -0.000000291 -0.000001698 -0.000001026 24 6 -0.000000531 -0.000001709 -0.000001161 25 6 -0.000000727 -0.000001069 -0.000000762 26 6 -0.000000484 0.000000623 0.000000081 27 6 -0.000000949 -0.000000100 -0.000000273 28 6 -0.000001065 0.000000078 0.000000014 29 6 -0.000000816 0.000000772 0.000000190 30 6 -0.000000360 0.000001363 0.000000813 31 6 -0.000000121 0.000001428 0.000000994 32 1 0.000002298 -0.000002447 -0.000000987 33 1 0.000001744 0.000000023 0.000000405 34 1 -0.000000471 -0.000000500 -0.000000067 35 1 -0.000000269 0.000001730 0.000001090 36 1 0.000000505 0.000001453 0.000001017 37 1 0.000000924 0.000000167 0.000000262 38 1 0.000000908 -0.000001084 -0.000000489 39 1 -0.000000998 -0.000002183 -0.000001609 40 1 -0.000000991 -0.000000867 -0.000000916 41 1 -0.000001119 -0.000000673 -0.000000643 42 1 -0.000000971 0.000000794 0.000000254 43 1 -0.000000075 0.000001892 0.000001198 44 1 0.000001339 0.000000906 0.000000888 45 1 0.000001302 0.000000371 0.000000449 46 1 -0.000001977 0.000000795 0.000000034 47 1 -0.000001993 0.000001933 0.000000756 48 1 -0.000001907 0.000001526 0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003016 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000292 RMS 0.000000075 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 DE= -1.39D-10 DEPred=-4.24D-10 R= 3.28D-01 Trust test= 3.28D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 1 Eigenvalues --- 0.00000 0.00147 0.00251 0.00612 0.00735 Eigenvalues --- 0.00786 0.00836 0.00885 0.01183 0.01473 Eigenvalues --- 0.01678 0.01815 0.01901 0.01920 0.02035 Eigenvalues --- 0.02046 0.02087 0.02140 0.02163 0.02192 Eigenvalues --- 0.02205 0.02239 0.02259 0.02293 0.02305 Eigenvalues --- 0.02340 0.02354 0.02495 0.02529 0.02576 Eigenvalues --- 0.02805 0.03294 0.03750 0.04024 0.04529 Eigenvalues --- 0.04741 0.04991 0.05442 0.05477 0.05576 Eigenvalues --- 0.05879 0.06025 0.06284 0.06670 0.06924 Eigenvalues --- 0.07462 0.08157 0.08603 0.08758 0.11740 Eigenvalues --- 0.12986 0.13533 0.14318 0.14795 0.15174 Eigenvalues --- 0.15406 0.15689 0.15795 0.15833 0.15909 Eigenvalues --- 0.15982 0.16010 0.16134 0.16462 0.17025 Eigenvalues --- 0.17687 0.18856 0.19262 0.19866 0.20296 Eigenvalues --- 0.20768 0.21679 0.22214 0.22395 0.22592 Eigenvalues --- 0.22951 0.23353 0.23904 0.24377 0.24793 Eigenvalues --- 0.24862 0.24937 0.25664 0.26897 0.27617 Eigenvalues --- 0.28219 0.29146 0.29823 0.30456 0.30896 Eigenvalues --- 0.31709 0.32748 0.33778 0.34073 0.34432 Eigenvalues --- 0.34632 0.34848 0.34977 0.35335 0.35384 Eigenvalues --- 0.35500 0.35566 0.35579 0.35669 0.35729 Eigenvalues --- 0.35887 0.36030 0.36361 0.36504 0.37433 Eigenvalues --- 0.37789 0.39195 0.39647 0.41241 0.41991 Eigenvalues --- 0.42321 0.43349 0.43918 0.44194 0.45276 Eigenvalues --- 0.46277 0.47033 0.47085 0.47570 0.47837 Eigenvalues --- 0.48181 0.48842 0.49207 0.51014 0.51611 Eigenvalues --- 0.52708 0.53336 0.53650 0.55553 0.59819 Eigenvalues --- 0.62299 0.65749 1.26342 Eigenvalue 1 is 2.48D-06 Eigenvector: D60 D61 D62 D57 D58 1 0.22827 0.22693 0.22376 0.22175 0.22042 D54 D55 D59 D56 D33 1 0.22011 0.21877 0.21725 0.21560 0.21483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 104 103 102 101 100 RFO step: Lambda=-3.37016343D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.76696 0.02230 0.14742 0.05881 0.00452 Iteration 1 RMS(Cart)= 0.00001320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 -0.00001 -0.00001 3.14188 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84896 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00507 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00001 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08131 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58260 0.00000 0.00000 0.00000 0.00000 -1.58260 D15 2.55896 0.00000 0.00000 0.00000 0.00000 2.55897 D16 0.51526 0.00000 0.00000 0.00000 0.00001 0.51527 D17 1.48600 0.00000 0.00000 0.00001 0.00000 1.48600 D18 -0.65563 0.00000 0.00000 0.00001 0.00001 -0.65562 D19 -2.69933 0.00000 0.00000 0.00001 0.00001 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00411 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00000 -0.00001 -0.00001 0.95271 D31 3.07485 0.00000 0.00000 -0.00001 -0.00001 3.07484 D32 -1.09203 0.00000 0.00000 -0.00001 -0.00001 -1.09203 D33 3.07681 0.00000 0.00000 -0.00001 -0.00002 3.07679 D34 -1.08425 0.00000 0.00000 -0.00001 -0.00001 -1.08426 D35 1.03206 0.00000 0.00000 -0.00001 -0.00001 1.03205 D36 -1.11123 0.00000 0.00000 -0.00001 -0.00001 -1.11124 D37 1.01090 0.00000 0.00000 -0.00001 -0.00001 1.01089 D38 3.12722 0.00000 0.00000 -0.00001 -0.00001 3.12721 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04234 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00000 0.00000 0.00000 1.04002 D45 1.02372 0.00000 0.00000 -0.00001 -0.00001 1.02372 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 -0.00001 -0.00001 -1.06455 D48 -0.02880 0.00000 0.00000 0.00000 0.00000 -0.02880 D49 -3.13850 0.00000 0.00000 0.00001 0.00001 -3.13850 D50 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13105 0.00000 0.00000 0.00000 0.00000 -2.13105 D53 1.04243 0.00000 0.00000 0.00001 0.00001 1.04244 D54 1.00706 0.00000 0.00000 -0.00001 -0.00001 1.00704 D55 3.10352 0.00000 0.00000 -0.00001 -0.00001 3.10351 D56 -1.08916 0.00000 0.00000 -0.00001 -0.00001 -1.08917 D57 -1.13153 0.00000 0.00000 -0.00001 -0.00001 -1.13154 D58 0.96493 0.00000 0.00000 -0.00001 -0.00001 0.96492 D59 3.05544 0.00000 0.00000 -0.00001 -0.00001 3.05543 D60 3.08502 0.00000 0.00000 -0.00001 -0.00001 3.08501 D61 -1.10170 0.00000 0.00000 -0.00001 -0.00001 -1.10171 D62 0.98881 0.00000 0.00000 -0.00001 -0.00001 0.98879 D63 2.36968 0.00000 0.00000 0.00000 0.00000 2.36968 D64 -0.78750 0.00000 0.00000 0.00000 0.00000 -0.78750 D65 -1.76456 0.00000 0.00000 0.00000 0.00000 -1.76456 D66 1.36144 0.00000 0.00000 0.00000 0.00000 1.36144 D67 0.30965 0.00000 0.00000 0.00000 0.00000 0.30965 D68 -2.84753 0.00000 0.00000 0.00000 0.00000 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 -0.00001 -0.00001 2.83195 D74 -0.30742 0.00000 0.00000 -0.00001 -0.00001 -0.30742 D75 -0.32082 0.00000 0.00000 -0.00001 -0.00001 -0.32083 D76 2.82298 0.00000 0.00000 0.00000 -0.00001 2.82298 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00001 0.00001 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00001 0.00001 -3.10965 D102 0.02721 0.00000 0.00000 0.00001 0.00001 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02213 0.00000 0.00000 -0.00001 -0.00001 -0.02215 D106 3.10873 0.00000 0.00000 -0.00001 -0.00001 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13726 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.953469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927705 6.677283 2 9 0 -2.006975 10.812341 2.835625 3 9 0 2.412128 9.469372 -0.000028 4 8 0 1.072975 8.393436 4.471293 5 7 0 1.117228 11.169750 5.084406 6 7 0 2.151813 10.906607 5.914626 7 7 0 2.699546 12.550974 4.462273 8 7 0 -0.511401 7.358185 6.486238 9 7 0 3.789832 4.281856 11.978538 10 6 0 3.071506 11.759423 5.503027 11 6 0 1.463946 12.145407 4.227271 12 6 0 -0.104898 10.396165 5.145330 13 6 0 -0.064488 9.169033 4.193468 14 6 0 -1.365214 8.319474 4.372190 15 6 0 -1.373805 7.104278 3.433553 16 6 0 -1.499406 7.859326 5.800385 17 6 0 -2.209269 7.235649 8.040559 18 6 0 -0.890956 7.007087 7.765339 19 6 0 2.997869 4.744205 11.268394 20 6 0 0.109679 6.428946 8.681393 21 6 0 -0.108385 6.398431 10.064222 22 6 0 0.832841 5.843579 10.916352 23 6 0 2.017518 5.316133 10.389596 24 6 0 2.251274 5.348873 9.010505 25 6 0 1.300584 5.902550 8.167321 26 6 0 0.062489 9.652371 2.751386 27 6 0 1.188024 9.325423 1.997190 28 6 0 1.313330 9.799630 0.701620 29 6 0 0.353034 10.600217 0.105825 30 6 0 -0.775518 10.932546 0.846855 31 6 0 -0.899215 10.457732 2.141292 32 1 0 4.042617 11.816763 5.974054 33 1 0 0.794404 12.524821 3.468858 34 1 0 0.904579 7.946458 5.320447 35 1 0 -2.219803 8.957080 4.135880 36 1 0 -2.757784 7.022030 8.945778 37 1 0 -1.011553 6.825557 10.485848 38 1 0 0.658261 5.825428 11.985907 39 1 0 3.169980 4.940367 8.605391 40 1 0 1.475390 5.924209 7.098165 41 1 0 1.961318 8.705391 2.430214 42 1 0 0.485555 10.953741 -0.909408 43 1 0 -1.558830 11.555821 0.432518 44 1 0 -0.946236 11.045180 4.900727 45 1 0 -0.210279 10.061481 6.177640 46 1 0 -0.494643 6.482338 3.614666 47 1 0 -2.270422 6.502940 3.599965 48 1 0 -1.365091 7.426695 2.389982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904236 0.000000 3 F 8.727981 5.419683 0.000000 4 O 4.649163 4.244126 4.789956 0.000000 5 N 5.471869 3.865929 5.515390 2.843552 0.000000 6 N 5.993636 5.175388 6.092334 3.092431 1.352358 7 N 7.660609 5.274482 5.430562 4.464407 2.190561 8 N 2.553182 5.243559 7.421305 2.764415 4.375567 9 N 9.348855 12.642905 13.126097 8.980263 10.105194 10 C 7.268981 5.814032 5.996893 4.048268 2.083785 11 C 6.607203 3.970017 5.092177 3.780171 1.344173 12 C 4.096436 3.020900 5.802505 2.419222 1.447666 13 C 4.035578 2.883999 4.879471 1.404479 2.488593 14 C 2.848918 2.997879 5.891253 2.441323 3.846277 15 C 3.717703 3.808957 5.631735 2.953906 5.045654 16 C 1.733257 4.215179 7.178937 2.944299 4.279989 17 C 1.718009 6.318623 9.539280 4.985304 5.939830 18 C 2.539609 6.326732 8.790571 4.077956 5.343030 19 C 8.191605 11.531797 12.233055 7.951269 9.114063 20 C 3.986074 7.607061 9.482222 4.744692 6.035619 21 C 4.704308 8.679854 10.820018 6.054462 7.004726 22 C 6.078622 9.902085 11.610679 6.935287 7.903199 23 C 6.760618 10.171889 11.195954 6.737081 7.951125 24 C 6.292516 9.279618 9.909293 5.591260 7.112167 25 C 4.975495 7.966993 8.981277 4.462840 6.105848 26 C 5.265226 2.373880 3.622785 2.358830 2.976222 27 C 6.429393 3.622419 2.346920 2.646322 3.596868 28 C 7.599760 4.074799 1.344893 4.030581 4.596140 29 C 7.843578 3.614754 2.351571 4.944240 5.068987 30 C 6.923856 2.342251 3.608210 4.795890 4.647106 31 C 5.599983 1.354613 4.065354 3.685072 3.637985 32 H 8.069568 6.888843 6.622567 4.774539 3.125379 33 H 6.765443 3.343844 4.897547 4.260377 2.133173 34 H 4.126957 4.781713 5.735802 0.974273 3.238911 35 H 2.848866 2.275512 6.230807 3.357466 4.114776 36 H 2.453895 7.229395 10.618141 6.047849 6.865092 37 H 4.432344 8.683964 11.343057 6.555789 7.251158 38 H 6.777323 10.756415 12.649783 7.952111 8.740889 39 H 7.114984 9.724770 9.753946 5.780301 7.444215 40 H 4.914961 7.361382 7.989368 3.627599 5.630204 41 H 6.571663 4.511202 2.587078 2.247771 3.718910 42 H 8.877752 4.500885 2.596537 5.987668 6.030877 43 H 7.363213 2.555097 4.506537 5.765309 5.380558 44 H 4.130820 2.333244 6.146477 3.360561 2.075365 45 H 3.541988 3.867942 6.737298 2.709378 2.045897 46 H 4.208330 4.652202 5.517038 2.616015 5.170116 47 H 3.467251 4.384582 6.609534 3.938463 5.954734 48 H 4.613215 3.474653 4.914475 3.348225 5.237585 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473337 6.432081 0.000000 9 N 9.129155 11.227701 7.624287 0.000000 10 C 1.320055 1.359439 5.759759 9.917774 0.000000 11 C 2.203395 1.321521 5.649993 11.283940 2.088249 12 C 2.438260 3.602037 3.345535 9.962250 3.475048 13 C 3.300536 4.376033 2.955621 9.967326 4.273117 14 C 4.630534 5.868218 2.474322 10.036602 5.726825 15 C 5.748339 6.878731 3.182309 10.375257 6.761204 16 C 4.757139 6.436870 1.302954 8.885037 6.016013 17 C 6.083959 8.071758 2.305143 7.760269 7.402040 18 C 5.281083 7.384892 1.379649 6.862047 6.588161 19 C 8.206939 10.361367 6.482043 1.159860 9.080648 20 C 5.645774 7.873221 2.463317 5.387456 6.876658 21 C 6.530796 8.781805 3.726328 4.831209 7.723759 22 C 7.238177 9.493622 4.871029 3.508705 8.325438 23 C 7.162178 9.377699 5.079529 2.595295 8.155087 24 C 6.362607 8.529807 4.247544 3.509260 7.353253 25 C 5.553361 7.738606 2.868484 4.832016 6.673650 26 C 3.993052 4.275874 4.420606 11.308220 4.589703 27 C 4.333051 4.331917 5.187448 11.481910 4.665056 28 C 5.394801 4.861481 6.538509 12.796396 5.475900 29 C 6.088649 5.318854 7.208862 13.881447 6.153344 30 C 5.852541 5.269405 6.681950 13.747307 6.096168 31 C 4.873223 4.766518 5.351275 12.525973 5.363048 32 H 2.099299 2.151369 6.393772 9.638077 1.080838 33 H 3.231555 2.148749 6.124037 12.220216 3.147835 34 H 3.266669 5.015968 1.926170 8.129216 4.389489 35 H 5.106428 6.101032 3.316517 10.930723 6.141674 36 H 6.955715 8.969587 3.347921 7.718643 8.262933 37 H 6.896226 9.101435 4.065800 5.634876 8.114365 38 H 8.056646 10.295867 5.827848 3.491332 9.113934 39 H 6.623663 8.678022 4.887660 3.492273 7.492255 40 H 5.165520 7.236055 2.525486 5.645529 6.256338 41 H 4.125865 4.411661 4.937674 10.680899 4.472338 42 H 7.024675 6.025600 8.283569 14.883932 6.961004 43 H 6.651605 5.946681 7.440752 14.657057 6.869609 44 H 3.262683 3.968801 4.036936 10.875122 4.124944 45 H 2.522477 4.196086 2.737465 9.113471 3.756091 46 H 5.645148 6.910110 3.002218 9.651590 6.643113 47 H 6.656283 7.875460 3.486571 10.576407 7.732300 48 H 6.074661 6.861042 4.184829 11.331533 6.938802 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346051 1.553553 0.000000 14 C 4.760558 2.549272 1.563835 0.000000 15 C 5.839160 3.921329 2.560272 1.535517 0.000000 16 C 5.443036 2.968047 2.521211 1.506481 2.487521 17 C 7.220762 4.774892 4.810215 3.917147 4.683990 18 C 6.668270 4.355248 4.256210 3.668888 4.359697 19 C 10.329962 8.891779 8.888854 8.909358 9.277187 20 C 7.372325 5.318704 5.261168 4.931393 5.495145 21 C 8.340861 6.338564 6.491835 6.137528 6.787140 22 C 9.211684 7.410134 7.553874 7.334000 7.902589 23 C 9.215187 7.603533 7.587595 7.528088 7.942610 24 C 8.348178 6.779844 6.569644 6.589189 6.879319 25 C 7.384033 5.594675 5.322109 5.229820 5.568219 26 C 3.218314 2.512412 1.526217 2.538101 3.003509 27 C 3.605787 3.567761 2.533156 3.629267 3.682335 28 C 4.237401 4.702529 3.806446 4.778968 4.684983 29 C 4.539609 5.064380 4.351027 5.133813 5.126142 30 C 4.232428 4.383414 3.849072 4.427626 4.658818 31 C 3.575484 3.107889 2.562994 3.125094 3.625028 32 H 3.131900 4.461699 5.200891 6.636387 7.615725 33 H 1.080477 2.854904 3.538935 4.812993 5.838206 34 H 4.374825 2.655330 1.924543 2.488030 3.075820 35 H 4.872759 2.750050 2.166476 1.092111 2.154495 36 H 8.144711 5.732888 5.869235 4.953819 5.683905 37 H 8.578968 6.487866 6.781067 6.303466 7.067091 38 H 10.039308 8.262418 8.510239 8.263377 8.882989 39 H 8.601807 7.243106 6.914367 7.064442 7.216397 40 H 6.851676 5.129256 4.619240 4.608390 4.789556 41 H 3.912864 3.807863 2.725421 3.871178 3.833183 42 H 5.363094 6.108958 5.433881 6.185465 6.094005 43 H 4.887222 5.066490 4.698357 5.102200 5.371842 44 H 2.733683 1.090367 2.190347 2.807912 4.226833 45 H 3.309036 1.090314 2.180518 2.761904 4.198672 46 H 6.023430 4.220530 2.781794 2.169517 1.092033 47 H 6.795326 4.715384 3.510903 2.171527 1.092348 48 H 5.800459 4.242379 2.824866 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734893 6.613660 5.702191 0.000000 20 C 3.596574 2.537510 1.474676 4.227596 0.000000 21 C 4.716933 3.034775 2.503546 3.719584 1.400250 22 C 5.972916 4.411629 3.775461 2.453549 2.420880 23 C 6.316442 5.202715 4.266763 1.435435 2.792161 24 C 5.538487 4.939348 3.764800 2.453791 2.421013 25 C 4.155875 3.756633 2.486853 3.720107 1.399864 26 C 3.866642 6.243139 5.748592 10.258946 6.749642 27 C 4.882214 7.240930 6.555027 10.498491 7.364168 28 C 6.137887 8.534795 7.909064 11.834344 8.745688 29 C 6.585745 8.991425 8.551389 12.879867 9.539344 30 C 5.874194 8.214138 7.955374 12.694191 9.079976 31 C 4.527793 6.848315 6.598252 11.451447 7.747381 32 H 6.812157 8.021416 7.119116 8.896213 7.199045 33 H 5.697756 7.609063 7.193439 11.235034 8.049786 34 H 2.452972 4.195272 3.175509 7.072083 3.772355 35 H 2.120050 4.267312 4.329120 9.790054 5.699090 36 H 3.489710 1.079779 2.208779 6.611397 2.940066 37 H 4.822887 2.753568 2.729224 4.584743 2.161138 38 H 6.859515 5.077127 4.648611 2.675375 3.403673 39 H 6.179930 5.875685 4.633381 2.675760 3.403982 40 H 3.778666 4.023020 2.686510 4.593600 2.150939 41 H 4.904129 7.143522 6.283571 9.740578 6.905650 42 H 7.650934 10.059234 9.629231 13.898522 10.611244 43 H 6.517792 8.773212 8.654901 13.585943 9.854578 44 H 3.356345 5.095716 4.951288 9.788025 6.059538 45 H 2.579469 3.930872 3.509050 8.030031 4.423399 46 H 2.771824 4.805824 4.202441 8.590593 5.102918 47 H 2.697424 4.501053 4.416723 9.468519 5.611708 48 H 3.440357 5.716481 5.412517 10.249750 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005928 9.042510 8.998186 7.904900 6.702715 27 C 8.678995 9.581275 9.337823 8.132037 7.056858 28 C 10.062193 10.964577 10.698341 9.472409 8.421644 29 C 10.818391 11.820461 11.681096 10.510626 9.378361 30 C 10.293839 11.396454 11.419678 10.343309 9.121419 31 C 8.937346 10.064398 10.147803 9.122067 7.867772 32 H 7.957299 8.390940 8.115184 7.366310 6.878014 33 H 9.046906 10.005280 10.067661 9.182948 8.135493 34 H 5.091747 5.978411 5.818377 4.709306 3.526907 35 H 6.793380 8.061471 8.385723 7.534696 6.162450 36 H 2.942636 4.261982 5.272400 5.281506 4.281306 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239163 9.026514 8.651126 7.392598 6.419259 42 H 11.896393 12.887317 12.719946 11.529829 10.419492 43 H 11.021443 12.176230 12.282808 11.252775 9.998145 44 H 6.996853 8.149203 8.469563 7.717659 6.493495 45 H 5.341707 6.429166 6.724729 6.024370 4.851623 46 H 6.461656 7.448814 7.319198 6.159535 4.928048 47 H 6.817034 7.974617 8.117514 7.145037 5.828662 48 H 7.844144 8.946292 8.938139 7.824753 6.542666 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428904 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720498 2.394067 1.384311 32 H 5.559819 5.492806 6.270278 7.037693 7.091152 33 H 3.049825 3.543570 3.918361 3.899859 3.445997 34 H 3.196768 3.609144 4.993484 5.876983 5.634933 35 H 2.758461 4.040168 4.998705 5.055762 4.099525 36 H 7.296788 8.316122 9.604955 10.031220 9.209455 37 H 8.304598 9.118376 10.487197 11.129018 10.480137 38 H 10.013831 10.597409 11.981591 12.807347 12.337620 39 H 8.131965 8.174667 9.461986 10.593003 10.567310 40 H 5.898302 6.137652 7.480704 8.486315 8.320390 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752655 3.992888 4.928441 4.987703 4.059028 45 H 3.461356 4.469138 5.690056 6.121642 5.430978 46 H 3.332381 3.678414 4.770642 5.476080 5.248240 47 H 4.010172 4.743010 5.666731 5.989926 5.425473 48 H 2.668751 3.205909 3.956681 4.270898 3.875542 31 32 33 34 35 31 C 0.000000 32 H 6.399901 0.000000 33 H 2.983895 4.162720 0.000000 34 H 4.434772 5.025310 4.939830 0.000000 35 H 2.823878 7.125627 4.717958 3.490890 0.000000 36 H 7.845977 8.835500 8.537880 5.235503 5.212385 37 H 9.101480 8.415049 9.218527 5.622219 6.806273 38 H 10.990925 9.137414 10.836998 6.999128 8.928237 39 H 9.422539 7.414192 9.463153 4.995947 8.072191 40 H 7.124757 6.525064 7.563311 2.752380 5.623867 41 H 3.367021 5.154730 4.126562 3.169562 4.522655 42 H 3.386795 7.796123 4.661854 6.930398 6.063047 43 H 2.135603 7.883712 3.961822 6.556504 4.572224 44 H 2.821664 5.161010 2.696185 3.633698 2.562639 45 H 4.113849 4.605386 3.796700 2.539883 3.070288 46 H 4.258905 7.389826 6.180170 2.647859 3.061403 47 H 4.432642 8.586470 6.758209 3.889015 2.512483 48 H 3.076699 7.833362 5.640769 3.742884 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726902 2.457380 0.000000 39 H 6.291866 4.957346 4.303482 0.000000 40 H 4.747488 4.298106 4.956559 2.472107 0.000000 41 H 8.219258 8.790050 10.064959 7.332740 5.455351 42 H 11.095147 12.212088 13.878709 11.571439 9.507743 43 H 9.719483 11.124045 13.085630 11.529169 9.238636 44 H 5.985806 7.000219 8.945390 8.242361 6.075965 45 H 4.836386 5.447376 7.241165 6.598934 4.561344 46 H 5.816685 6.899140 8.475753 6.380789 4.040705 47 H 5.393023 7.007441 8.908436 7.556051 5.157853 48 H 6.714298 8.125847 9.936789 8.085790 5.700244 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475703 5.984651 4.538824 0.000000 45 H 4.538503 7.176807 6.087535 1.771949 0.000000 46 H 3.518044 6.435952 6.082664 4.762081 4.411344 47 H 4.911897 6.909376 6.005888 4.906872 4.853021 48 H 3.563941 5.172129 4.573717 4.424106 4.756263 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319098 0.0729732 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767378737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342816048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000015 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3647 3575. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3647 3575. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000066 0.000001466 0.000001124 2 9 0.000000590 0.000001922 0.000001425 3 9 -0.000001902 -0.000000426 -0.000000476 4 8 -0.000000842 -0.000000240 -0.000000018 5 7 0.000001500 0.000000181 0.000000462 6 7 0.000001695 -0.000001715 -0.000000517 7 7 0.000001580 -0.000001107 -0.000000177 8 7 0.000000373 -0.000000059 0.000000182 9 7 -0.000000320 -0.000003257 -0.000002098 10 6 0.000001861 -0.000001655 -0.000000746 11 6 0.000002529 -0.000000581 -0.000000468 12 6 0.000001092 0.000000508 0.000000287 13 6 0.000000428 -0.000000334 -0.000000006 14 6 -0.000000514 0.000001191 0.000000831 15 6 -0.000001694 0.000001265 0.000000538 16 6 -0.000000698 0.000001511 0.000001368 17 6 0.000000109 0.000001842 0.000000868 18 6 -0.000000072 0.000000516 -0.000000457 19 6 0.000000228 -0.000002228 -0.000001419 20 6 0.000000342 -0.000000283 -0.000000572 21 6 0.000000336 -0.000000800 0.000000196 22 6 0.000000271 -0.000000808 -0.000000597 23 6 0.000000037 -0.000001903 -0.000001399 24 6 -0.000000897 -0.000001808 -0.000001181 25 6 -0.000000460 -0.000000591 -0.000000602 26 6 -0.000000624 0.000000914 0.000000274 27 6 -0.000000652 0.000000058 -0.000000263 28 6 -0.000000852 0.000000081 -0.000000832 29 6 -0.000000727 0.000000598 0.000000468 30 6 -0.000000164 0.000001424 0.000000682 31 6 -0.000000502 0.000001301 0.000000623 32 1 0.000002278 -0.000002404 -0.000000985 33 1 0.000001832 -0.000000095 0.000000568 34 1 -0.000000379 -0.000000585 -0.000000159 35 1 -0.000000358 0.000001737 0.000000995 36 1 0.000000259 0.000001473 0.000000939 37 1 0.000001030 0.000000152 0.000000340 38 1 0.000000854 -0.000001180 -0.000000486 39 1 -0.000001005 -0.000002234 -0.000001645 40 1 -0.000001081 -0.000001050 -0.000000781 41 1 -0.000001081 -0.000000626 -0.000000579 42 1 -0.000001029 0.000000663 0.000000269 43 1 -0.000000109 0.000001843 0.000001143 44 1 0.000001305 0.000000797 0.000000956 45 1 0.000001340 0.000000123 0.000000561 46 1 -0.000002045 0.000000851 0.000000118 47 1 -0.000002073 0.000001956 0.000000780 48 1 -0.000001856 0.000001598 0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003257 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 0.000000932 RMS 0.000000170 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 DE= 2.05D-11 DEPred=-8.95D-12 R=-2.29D+00 Trust test=-2.29D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 1 Eigenvalues --- 0.00004 0.00299 0.00337 0.00433 0.00716 Eigenvalues --- 0.00821 0.00945 0.01216 0.01323 0.01508 Eigenvalues --- 0.01630 0.01830 0.01927 0.01996 0.02033 Eigenvalues --- 0.02063 0.02107 0.02149 0.02160 0.02203 Eigenvalues --- 0.02211 0.02239 0.02245 0.02272 0.02306 Eigenvalues --- 0.02366 0.02392 0.02480 0.02580 0.02621 Eigenvalues --- 0.02759 0.03420 0.03730 0.04331 0.04538 Eigenvalues --- 0.04968 0.05227 0.05473 0.05588 0.05818 Eigenvalues --- 0.06045 0.06159 0.06557 0.07087 0.07302 Eigenvalues --- 0.08078 0.08247 0.08948 0.08976 0.12109 Eigenvalues --- 0.12779 0.14078 0.14709 0.15056 0.15304 Eigenvalues --- 0.15522 0.15765 0.15861 0.15928 0.15935 Eigenvalues --- 0.15986 0.16008 0.16128 0.16775 0.17220 Eigenvalues --- 0.18162 0.18939 0.19344 0.20425 0.21191 Eigenvalues --- 0.21635 0.21956 0.22218 0.22480 0.22776 Eigenvalues --- 0.22924 0.23575 0.24250 0.24830 0.24897 Eigenvalues --- 0.25023 0.25361 0.26116 0.26213 0.27112 Eigenvalues --- 0.28526 0.29527 0.30398 0.30792 0.32161 Eigenvalues --- 0.32206 0.32938 0.33941 0.34455 0.34526 Eigenvalues --- 0.34623 0.34864 0.34975 0.35269 0.35349 Eigenvalues --- 0.35506 0.35554 0.35578 0.35639 0.35727 Eigenvalues --- 0.35971 0.36079 0.36349 0.36576 0.37191 Eigenvalues --- 0.38028 0.39624 0.40345 0.41593 0.42094 Eigenvalues --- 0.42191 0.43125 0.44167 0.44794 0.45469 Eigenvalues --- 0.46309 0.46762 0.47033 0.47498 0.47757 Eigenvalues --- 0.48124 0.48635 0.49481 0.50931 0.51419 Eigenvalues --- 0.52217 0.53508 0.53716 0.55488 0.59979 Eigenvalues --- 0.62093 0.66268 1.26420 Eigenvalue 1 is 3.64D-05 Eigenvector: D54 D60 D55 D56 D61 1 0.26223 0.24902 0.24778 0.24604 0.23457 D62 D57 A85 D19 D18 1 0.23283 0.22117 -0.21992 0.21716 0.20942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 105 104 103 102 101 RFO step: Lambda=-1.59165816D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12766 0.67641 0.01389 0.12506 0.05698 Iteration 1 RMS(Cart)= 0.00001915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00001 1.86965 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09184 A58 2.09285 0.00000 0.00000 0.00001 0.00001 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00001 0.00000 3.14150 A85 3.14188 0.00000 0.00000 0.00002 0.00003 3.14191 D1 0.00025 0.00000 0.00000 0.00001 0.00001 0.00027 D2 3.12761 0.00000 0.00000 0.00001 0.00001 3.12762 D3 0.00807 0.00000 0.00000 -0.00001 -0.00002 0.00806 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 -0.00001 0.00000 1.26448 D6 -0.84896 0.00000 0.00000 0.00000 0.00000 -0.84896 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00507 0.00000 0.00000 0.00000 0.00001 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 -0.00001 -0.00609 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08131 0.00000 0.00000 0.00000 0.00000 -3.08131 D13 0.06781 0.00000 0.00000 0.00000 0.00001 0.06782 D14 -1.58260 0.00000 0.00000 -0.00001 -0.00001 -1.58261 D15 2.55897 0.00000 0.00000 -0.00002 -0.00002 2.55895 D16 0.51527 0.00000 0.00000 -0.00002 -0.00002 0.51525 D17 1.48600 0.00000 0.00000 -0.00002 -0.00002 1.48598 D18 -0.65562 0.00000 -0.00001 -0.00002 -0.00003 -0.65565 D19 -2.69932 0.00000 -0.00001 -0.00002 -0.00003 -2.69935 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00263 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 0.00001 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 -0.00001 -3.13534 D24 0.00411 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00852 0.00000 0.00000 0.00000 -0.00001 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 -0.00001 -0.00001 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95271 0.00000 0.00001 0.00001 0.00002 0.95272 D31 3.07484 0.00000 0.00001 0.00001 0.00001 3.07485 D32 -1.09203 0.00000 0.00001 0.00001 0.00001 -1.09202 D33 3.07679 0.00000 0.00001 0.00001 0.00002 3.07682 D34 -1.08426 0.00000 0.00001 0.00001 0.00002 -1.08424 D35 1.03205 0.00000 0.00001 0.00001 0.00002 1.03207 D36 -1.11124 0.00000 0.00001 0.00001 0.00002 -1.11122 D37 1.01089 0.00000 0.00001 0.00001 0.00002 1.01091 D38 3.12721 0.00000 0.00001 0.00001 0.00001 3.12722 D39 -1.04234 0.00000 0.00000 0.00001 0.00001 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00001 -3.13060 D42 3.12829 0.00000 0.00000 0.00001 0.00001 3.12830 D43 -1.02310 0.00000 0.00000 0.00001 0.00001 -1.02310 D44 1.04002 0.00000 0.00000 0.00001 0.00001 1.04003 D45 1.02372 0.00000 0.00000 0.00001 0.00001 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00001 -3.12767 D47 -1.06455 0.00000 0.00001 0.00001 0.00001 -1.06454 D48 -0.02880 0.00000 0.00000 0.00001 0.00001 -0.02879 D49 -3.13850 0.00000 0.00000 0.00001 0.00001 -3.13849 D50 2.04344 0.00000 0.00000 0.00001 0.00001 2.04345 D51 -1.06626 0.00000 0.00000 0.00001 0.00001 -1.06625 D52 -2.13105 0.00000 0.00000 0.00001 0.00001 -2.13104 D53 1.04244 0.00000 -0.00001 0.00001 0.00001 1.04245 D54 1.00704 0.00000 0.00001 -0.00002 -0.00002 1.00703 D55 3.10351 0.00000 0.00001 -0.00002 -0.00001 3.10350 D56 -1.08917 0.00000 0.00001 -0.00002 -0.00001 -1.08918 D57 -1.13154 0.00000 0.00001 -0.00002 -0.00001 -1.13156 D58 0.96492 0.00000 0.00001 -0.00002 -0.00001 0.96491 D59 3.05543 0.00000 0.00001 -0.00002 -0.00001 3.05542 D60 3.08501 0.00000 0.00001 -0.00002 -0.00001 3.08500 D61 -1.10171 0.00000 0.00001 -0.00002 -0.00001 -1.10172 D62 0.98879 0.00000 0.00001 -0.00002 -0.00001 0.98878 D63 2.36968 0.00000 0.00000 0.00001 0.00001 2.36969 D64 -0.78750 0.00000 0.00000 0.00000 0.00000 -0.78750 D65 -1.76456 0.00000 0.00000 0.00000 0.00000 -1.76456 D66 1.36144 0.00000 0.00000 0.00000 0.00000 1.36144 D67 0.30965 0.00000 0.00000 0.00001 0.00001 0.30966 D68 -2.84753 0.00000 0.00000 0.00000 0.00000 -2.84753 D69 -0.01466 0.00000 0.00000 0.00001 0.00002 -0.01464 D70 3.13763 0.00000 0.00000 0.00000 0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 -0.00001 -0.00001 -0.02645 D73 2.83195 0.00000 0.00001 0.00000 0.00001 2.83196 D74 -0.30742 0.00000 0.00000 0.00000 0.00001 -0.30741 D75 -0.32083 0.00000 0.00001 0.00001 0.00002 -0.32081 D76 2.82298 0.00000 0.00000 0.00001 0.00002 2.82300 D77 3.13259 0.00000 0.00000 0.00001 0.00001 3.13260 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01121 0.00000 0.00000 0.00000 0.00001 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 -0.00001 -0.00001 -3.13624 D82 -0.00115 0.00000 0.00000 -0.00001 -0.00001 -0.00116 D83 0.00753 0.00000 0.00000 -0.00001 -0.00001 0.00753 D84 -3.14057 0.00000 0.00000 0.00000 -0.00001 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 -0.00001 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00039 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00001 0.00335 D101 -3.10965 0.00000 -0.00001 0.00001 0.00000 -3.10965 D102 0.02721 0.00000 -0.00001 0.00001 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02215 0.00000 0.00001 -0.00001 0.00000 -0.02215 D106 3.10872 0.00000 0.00001 -0.00001 0.00000 3.10871 D107 -3.13280 0.00000 0.00001 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 -0.00001 0.00000 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 -0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.502692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927694 6.677269 2 9 0 -2.006962 10.812360 2.835656 3 9 0 2.412100 9.469375 -0.000054 4 8 0 1.072978 8.393422 4.471285 5 7 0 1.117237 11.169743 5.084403 6 7 0 2.151827 10.906608 5.914618 7 7 0 2.699544 12.550970 4.462253 8 7 0 -0.511396 7.358180 6.486232 9 7 0 3.789804 4.281867 11.978576 10 6 0 3.071512 11.759430 5.503013 11 6 0 1.463948 12.145394 4.227257 12 6 0 -0.104884 10.396150 5.145336 13 6 0 -0.064482 9.169026 4.193464 14 6 0 -1.365208 8.319470 4.372184 15 6 0 -1.373795 7.104273 3.433550 16 6 0 -1.499401 7.859322 5.800378 17 6 0 -2.209267 7.235654 8.040552 18 6 0 -0.890955 7.007082 7.765333 19 6 0 2.997859 4.744228 11.268420 20 6 0 0.109677 6.428941 8.681391 21 6 0 -0.108396 6.398420 10.064219 22 6 0 0.832828 5.843577 10.916356 23 6 0 2.017514 5.316141 10.389609 24 6 0 2.251278 5.348882 9.010520 25 6 0 1.300589 5.902550 8.167328 26 6 0 0.062489 9.652373 2.751384 27 6 0 1.188015 9.325421 1.997175 28 6 0 1.313312 9.799637 0.701607 29 6 0 0.353017 10.600237 0.105829 30 6 0 -0.775524 10.932572 0.846874 31 6 0 -0.899213 10.457748 2.141306 32 1 0 4.042625 11.816775 5.974035 33 1 0 0.794402 12.524801 3.468845 34 1 0 0.904583 7.946439 5.320437 35 1 0 -2.219796 8.957077 4.135871 36 1 0 -2.757784 7.022036 8.945770 37 1 0 -1.011569 6.825540 10.485839 38 1 0 0.658243 5.825425 11.985910 39 1 0 3.169989 4.940381 8.605414 40 1 0 1.475400 5.924207 7.098173 41 1 0 1.961307 8.705379 2.430188 42 1 0 0.485532 10.953768 -0.909402 43 1 0 -1.558833 11.555860 0.432551 44 1 0 -0.946233 11.045159 4.900756 45 1 0 -0.210245 10.061452 6.177645 46 1 0 -0.494626 6.482341 3.614658 47 1 0 -2.270406 6.502929 3.599967 48 1 0 -1.365090 7.426690 2.389979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904221 0.000000 3 F 8.727975 5.419683 0.000000 4 O 4.649162 4.244123 4.789968 0.000000 5 N 5.471874 3.865903 5.515398 2.843560 0.000000 6 N 5.993653 5.175367 6.092349 3.092447 1.352359 7 N 7.660613 5.274446 5.430565 4.464415 2.190560 8 N 2.553184 5.243547 7.421312 2.764413 4.375567 9 N 9.348856 12.642897 13.126153 8.980281 10.105201 10 C 7.268995 5.814004 5.996909 4.048285 2.083785 11 C 6.607203 3.969981 5.092173 3.780173 1.344174 12 C 4.096435 3.020887 5.802513 2.419220 1.447666 13 C 4.035577 2.883994 4.879473 1.404479 2.488594 14 C 2.848915 2.997877 5.891247 2.441320 3.846277 15 C 3.717697 3.808974 5.631726 2.953895 5.045651 16 C 1.733257 4.215167 7.178936 2.944297 4.279989 17 C 1.718009 6.318600 9.539281 4.985301 5.939824 18 C 2.539610 6.326715 8.790579 4.077955 5.343030 19 C 8.191607 11.531781 12.233096 7.951278 9.114058 20 C 3.986076 7.607045 9.482240 4.744694 6.035620 21 C 4.704309 8.679836 10.820039 6.054468 7.004732 22 C 6.078624 9.902067 11.610707 6.935295 7.903203 23 C 6.760622 10.171875 11.195988 6.737088 7.951124 24 C 6.292522 9.279610 9.909328 5.591267 7.112164 25 C 4.975501 7.966985 8.981304 4.462844 6.105847 26 C 5.265221 2.373879 3.622784 2.358836 2.976219 27 C 6.429389 3.622418 2.346919 2.646333 3.596874 28 C 7.599753 4.074800 1.344892 4.030592 4.596143 29 C 7.843566 3.614754 2.351570 4.944248 5.068981 30 C 6.923843 2.342252 3.608210 4.795895 4.647090 31 C 5.599972 1.354614 4.065353 3.685076 3.637970 32 H 8.069587 6.888815 6.622585 4.774558 3.125379 33 H 6.765435 3.343804 4.897534 4.260374 2.133174 34 H 4.126959 4.781708 5.735814 0.974274 3.238923 35 H 2.848866 2.275507 6.230792 3.357465 4.114777 36 H 2.453894 7.229370 10.618142 6.047847 6.865087 37 H 4.432342 8.683942 11.343074 6.555795 7.251167 38 H 6.777324 10.756393 12.649811 7.952119 8.740893 39 H 7.114991 9.724766 9.753986 5.780308 7.444210 40 H 4.914968 7.361382 7.989396 3.627603 5.630205 41 H 6.571662 4.511201 2.587079 2.247782 3.718925 42 H 8.877739 4.500887 2.596536 5.987676 6.030869 43 H 7.363196 2.555097 4.506537 5.765312 5.380535 44 H 4.130796 2.333234 6.146497 3.360561 2.075368 45 H 3.542000 3.867938 6.737300 2.709363 2.045897 46 H 4.208331 4.652212 5.517025 2.615993 5.170105 47 H 3.467240 4.384607 6.609525 3.938449 5.954732 48 H 4.613204 3.474678 4.914466 3.348221 5.237586 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473348 6.432083 0.000000 9 N 9.129170 11.227726 7.624295 0.000000 10 C 1.320055 1.359440 5.759770 9.917803 0.000000 11 C 2.203397 1.321519 5.649989 11.283954 2.088250 12 C 2.438259 3.602036 3.345522 9.962240 3.475048 13 C 3.300543 4.376029 2.955618 9.967337 4.273122 14 C 4.630542 5.868212 2.474323 10.036613 5.726830 15 C 5.748344 6.878722 3.182305 10.375269 6.761207 16 C 4.757149 6.436869 1.302955 8.885044 6.016022 17 C 6.083966 8.071755 2.305144 7.760267 7.402046 18 C 5.281095 7.384897 1.379649 6.862050 6.588175 19 C 8.206942 10.361376 6.482048 1.159861 9.080661 20 C 5.645787 7.873231 2.463319 5.387457 6.876675 21 C 6.530816 8.781823 3.726331 4.831203 7.723784 22 C 7.238192 9.493639 4.871033 3.508697 8.325461 23 C 7.162186 9.377711 5.079534 2.595295 8.155103 24 C 6.362611 8.529815 4.247550 3.509265 7.353266 25 C 5.553368 7.738613 2.868490 4.832020 6.673663 26 C 3.993055 4.275862 4.420605 11.308239 4.589702 27 C 4.333064 4.331916 5.187453 11.481947 4.665068 28 C 5.394810 4.861474 6.538513 12.796438 5.475906 29 C 6.088646 5.318833 7.208862 13.881478 6.153336 30 C 5.852529 5.269372 6.681946 13.747324 6.096148 31 C 4.873213 4.766490 5.351271 12.525984 5.363032 32 H 2.099298 2.151370 6.393788 9.638116 1.080838 33 H 3.231557 2.148746 6.124027 12.220226 3.147835 34 H 3.266690 5.015981 1.926168 8.129232 4.389512 35 H 5.106437 6.101024 3.316519 10.930732 6.141677 36 H 6.955722 8.969585 3.347921 7.718637 8.262940 37 H 6.896249 9.101455 4.065801 5.634867 8.114393 38 H 8.056661 10.295886 5.827851 3.491318 9.113958 39 H 6.623662 8.678027 4.887666 3.492283 7.492263 40 H 5.165528 7.236062 2.525492 5.645537 6.256352 41 H 4.125889 4.411672 4.937682 10.680945 4.472364 42 H 7.024671 6.025577 8.283569 14.883966 6.960994 43 H 6.651585 5.946639 7.440745 14.657066 6.869579 44 H 3.262681 3.968808 4.036908 10.875096 4.124945 45 H 2.522471 4.196086 2.737444 9.113441 3.756087 46 H 5.645145 6.910093 3.002218 9.651609 6.643108 47 H 6.656286 7.875452 3.486559 10.576406 7.732301 48 H 6.074669 6.861035 4.184826 11.331550 6.938807 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346044 1.553553 0.000000 14 C 4.760549 2.549271 1.563833 0.000000 15 C 5.839148 3.921326 2.560268 1.535516 0.000000 16 C 5.443029 2.968039 2.521208 1.506481 2.487519 17 C 7.220753 4.774876 4.810210 3.917145 4.683988 18 C 6.668268 4.355235 4.256207 3.668888 4.359693 19 C 10.329963 8.891760 8.888856 8.909365 9.277196 20 C 7.372326 5.318690 5.261167 4.931395 5.495143 21 C 8.340870 6.338554 6.491837 6.137530 6.787138 22 C 9.211691 7.410121 7.553876 7.334003 7.902590 23 C 9.215190 7.603516 7.587597 7.528094 7.942616 24 C 8.348179 6.779828 6.569648 6.589198 6.879328 25 C 7.384033 5.594660 5.322112 5.229828 5.568224 26 C 3.218298 2.512414 1.526218 2.538098 3.003510 27 C 3.605780 3.567767 2.533158 3.629263 3.682328 28 C 4.237390 4.702535 3.806448 4.778964 4.684980 29 C 4.539587 5.064381 4.351027 5.133807 5.126145 30 C 4.232394 4.383410 3.849071 4.427622 4.658830 31 C 3.575454 3.107885 2.562993 3.125091 3.625039 32 H 3.131901 4.461698 5.200897 6.636394 7.615730 33 H 1.080476 2.854907 3.538924 4.812977 5.838189 34 H 4.374832 2.655328 1.924544 2.488029 3.075808 35 H 4.872749 2.750055 2.166476 1.092111 2.154496 36 H 8.144703 5.732872 5.869229 4.953816 5.683904 37 H 8.578979 6.487858 6.781068 6.303465 7.067084 38 H 10.039316 8.262405 8.510241 8.263380 8.882989 39 H 8.601805 7.243089 6.914371 7.064453 7.216410 40 H 6.851676 5.129244 4.619244 4.608401 4.789565 41 H 3.912868 3.807871 2.725423 3.871172 3.833168 42 H 5.363071 6.108959 5.433881 6.185460 6.094008 43 H 4.887181 5.066482 4.698354 5.102197 5.371858 44 H 2.733695 1.090367 2.190348 2.807901 4.226829 45 H 3.309041 1.090314 2.180515 2.761907 4.198668 46 H 6.023409 4.220518 2.781783 2.169517 1.092034 47 H 6.795315 4.715382 3.510899 2.171526 1.092347 48 H 5.800449 4.242382 2.824867 2.173980 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734897 6.613660 5.702193 0.000000 20 C 3.596575 2.537511 1.474678 4.227597 0.000000 21 C 4.716934 3.034773 2.503547 3.719580 1.400251 22 C 5.972918 4.411629 3.775463 2.453544 2.420882 23 C 6.316446 5.202718 4.266767 1.435434 2.792163 24 C 5.538494 4.939353 3.764804 2.453793 2.421014 25 C 4.155881 3.756638 2.486857 3.720109 1.399864 26 C 3.866639 6.243133 5.748591 10.258956 6.749645 27 C 4.882213 7.240929 6.555032 10.498516 7.364180 28 C 6.137886 8.534792 7.909069 11.834373 8.745700 29 C 6.585739 8.991415 8.551387 12.879886 9.539349 30 C 5.874187 8.214124 7.955367 12.694198 9.079974 31 C 4.527786 6.848301 6.598244 11.451449 7.747377 32 H 6.812169 8.021429 7.119137 8.896234 7.199070 33 H 5.697743 7.609048 7.193432 11.235031 8.049782 34 H 2.452972 4.195271 3.175510 7.072090 3.772358 35 H 2.120052 4.267311 4.329121 9.790060 5.699094 36 H 3.489708 1.079779 2.208780 6.611395 2.940067 37 H 4.822886 2.753561 2.729223 4.584737 2.161138 38 H 6.859516 5.077126 4.648613 2.675366 3.403675 39 H 6.179939 5.875691 4.633385 2.675763 3.403982 40 H 3.778675 4.023027 2.686514 4.593603 2.150938 41 H 4.904130 7.143526 6.283580 9.740611 6.905667 42 H 7.650929 10.059224 9.629230 13.898544 10.611250 43 H 6.517783 8.773193 8.654890 13.585942 9.854571 44 H 3.356319 5.095675 4.951255 9.787990 6.059506 45 H 2.579463 3.930858 3.509031 8.029994 4.423373 46 H 2.771826 4.805831 4.202443 8.590608 5.102922 47 H 2.697417 4.501046 4.416710 9.468517 5.611696 48 H 3.440353 5.716477 5.412513 10.249763 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407633 1.399689 0.000000 24 C 2.789242 2.426712 1.399144 0.000000 25 C 2.414399 2.789164 2.407569 1.386121 0.000000 26 C 8.005933 9.042517 8.998194 7.904911 6.702724 27 C 8.679010 9.581293 9.337845 8.132060 7.056876 28 C 10.062208 10.964596 10.698365 9.472435 8.421664 29 C 10.818396 11.820471 11.681111 10.510645 9.378375 30 C 10.293836 11.396453 11.419683 10.343319 9.121426 31 C 8.937342 10.064394 10.147803 9.122072 7.867775 32 H 7.957333 8.390973 8.115209 7.366330 6.878034 33 H 9.046908 10.005281 10.067659 9.182945 8.135489 34 H 5.091754 5.978418 5.818384 4.709311 3.526909 35 H 6.793383 8.061475 8.385729 7.534705 6.162458 36 H 2.942632 4.261980 5.272402 5.281509 4.281310 37 H 1.084397 2.133401 3.385689 3.873404 3.401982 38 H 2.146847 1.083861 2.157582 3.408489 3.873000 39 H 3.873216 3.408598 2.157023 1.083981 2.147637 40 H 3.395691 3.872715 3.390750 2.142442 1.083568 41 H 8.239184 9.026540 8.651155 7.392627 6.419281 42 H 11.896399 12.887328 12.719963 11.529851 10.419508 43 H 11.021433 12.176222 12.282807 11.252781 9.998149 44 H 6.996821 8.149169 8.469531 7.717630 6.493468 45 H 5.341689 6.429141 6.724696 6.024334 4.851590 46 H 6.461660 7.448821 7.319209 6.159549 4.928058 47 H 6.817020 7.974607 8.117509 7.145035 5.828657 48 H 7.844143 8.946295 8.938149 7.824766 6.542675 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825211 2.428903 1.384948 0.000000 30 C 2.443018 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394066 1.384310 32 H 5.559820 5.492819 6.270286 7.037685 7.091132 33 H 3.049802 3.543554 3.918341 3.899827 3.445954 34 H 3.196774 3.609154 4.993495 5.876990 5.634937 35 H 2.758453 4.040157 4.998692 5.055747 4.099513 36 H 7.296782 8.316122 9.604952 10.031209 9.209439 37 H 8.304600 9.118387 10.487207 11.129018 10.480128 38 H 10.013836 10.597426 11.981609 12.807354 12.337616 39 H 8.131979 8.174693 9.462017 10.593028 10.567326 40 H 5.898314 6.137673 7.480727 8.486335 8.320404 41 H 2.146036 1.081635 2.145994 3.402900 3.867495 42 H 3.908190 3.404877 2.147694 1.083161 2.162225 43 H 3.410123 3.868860 3.377267 2.162205 1.083386 44 H 2.752666 3.992905 4.928460 4.987718 4.059036 45 H 3.461357 4.469138 5.690058 6.121642 5.430977 46 H 3.332374 3.678401 4.770635 5.476080 5.248247 47 H 4.010174 4.743003 5.666729 5.989932 5.425490 48 H 2.668756 3.205903 3.956679 4.270905 3.875561 31 32 33 34 35 31 C 0.000000 32 H 6.399885 0.000000 33 H 2.983857 4.162719 0.000000 34 H 4.434774 5.025335 4.939831 0.000000 35 H 2.823869 7.125632 4.717941 3.490892 0.000000 36 H 7.845962 8.835514 8.537866 5.235503 5.212384 37 H 9.101471 8.415087 9.218531 5.622226 6.806273 38 H 10.990919 9.137448 10.837000 6.999136 8.928240 39 H 9.422549 7.414205 9.463149 4.995950 8.072202 40 H 7.124767 6.525082 7.563308 2.752381 5.623878 41 H 3.367020 5.154757 4.126556 3.169573 4.522646 42 H 3.386795 7.796114 4.661823 6.930406 6.063031 43 H 2.135601 7.883683 3.961773 6.556506 4.572212 44 H 2.821670 5.161010 2.696204 3.633691 2.562635 45 H 4.113849 4.605380 3.796709 2.539867 3.070306 46 H 4.258910 7.389823 6.180144 2.647839 3.061403 47 H 4.432658 8.586473 6.758195 3.888997 2.512488 48 H 3.076717 7.833370 5.640753 3.742878 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336598 0.000000 38 H 4.726899 2.457380 0.000000 39 H 6.291870 4.957344 4.303478 0.000000 40 H 4.747493 4.298104 4.956559 2.472108 0.000000 41 H 8.219262 8.790068 10.064985 7.332771 5.455374 42 H 11.095135 12.212088 13.878717 11.571467 9.507764 43 H 9.719462 11.124029 13.085618 11.529180 9.238647 44 H 5.985765 7.000186 8.945355 8.242335 6.075944 45 H 4.836375 5.447365 7.241142 6.598895 4.561313 46 H 5.816692 6.899141 8.475759 6.380805 4.040716 47 H 5.393015 7.007423 8.908425 7.556054 5.157851 48 H 6.714293 8.125842 9.936791 8.085808 5.700257 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518488 0.000000 44 H 4.475719 5.984666 4.538826 0.000000 45 H 4.538503 7.176807 6.087532 1.771949 0.000000 46 H 3.518021 6.435953 6.082675 4.762069 4.411327 47 H 4.911880 6.909383 6.005912 4.906867 4.853017 48 H 3.563927 5.172137 4.573741 4.424111 4.756264 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774639 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319108 0.0729731 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 3126.4770606073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346042969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000007 -0.000003 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 3671 3670. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2928 901. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000846 0.000002563 0.000001968 2 9 0.000000473 0.000002088 0.000000951 3 9 -0.000001454 -0.000000488 -0.000000776 4 8 -0.000000222 0.000000243 -0.000001240 5 7 0.000001351 -0.000000727 0.000000037 6 7 0.000000870 -0.000000252 -0.000000764 7 7 0.000003094 -0.000000532 0.000000330 8 7 -0.000000485 0.000000021 0.000000257 9 7 -0.000000575 -0.000001767 -0.000002840 10 6 0.000002460 -0.000002562 -0.000001467 11 6 0.000001557 -0.000001190 0.000000974 12 6 0.000001187 0.000000232 0.000000335 13 6 0.000000551 0.000000212 0.000000144 14 6 -0.000000272 0.000000269 0.000001304 15 6 -0.000001099 0.000001171 0.000000457 16 6 -0.000000713 0.000000690 0.000000771 17 6 -0.000000025 -0.000000063 0.000000491 18 6 0.000000326 0.000001411 0.000000457 19 6 0.000001117 -0.000005151 -0.000000475 20 6 0.000000064 -0.000000440 0.000000173 21 6 0.000000699 -0.000000430 -0.000000524 22 6 -0.000000517 -0.000000204 -0.000000885 23 6 -0.000000169 -0.000000847 -0.000001488 24 6 -0.000000908 -0.000001566 -0.000002090 25 6 -0.000000957 -0.000000836 -0.000000077 26 6 -0.000000107 0.000000499 0.000001213 27 6 -0.000000550 -0.000000195 0.000000041 28 6 -0.000001466 -0.000000183 -0.000000195 29 6 -0.000000535 0.000001147 0.000000322 30 6 -0.000000265 0.000001390 0.000000177 31 6 -0.000000548 0.000001036 0.000001395 32 1 0.000002246 -0.000002176 -0.000001008 33 1 0.000001515 -0.000000061 0.000000242 34 1 -0.000000637 -0.000000331 -0.000000213 35 1 -0.000000521 0.000001723 0.000001175 36 1 0.000000302 0.000001500 0.000000936 37 1 0.000000691 0.000000262 0.000000576 38 1 0.000000625 -0.000001126 -0.000000299 39 1 -0.000000817 -0.000002345 -0.000001852 40 1 -0.000000705 -0.000000906 -0.000000997 41 1 -0.000001128 -0.000000607 -0.000000637 42 1 -0.000001148 0.000000737 0.000000271 43 1 -0.000000162 0.000001889 0.000000898 44 1 0.000001476 0.000001154 0.000000711 45 1 0.000001447 0.000000416 0.000000431 46 1 -0.000002709 0.000001158 0.000000038 47 1 -0.000002319 0.000001694 0.000000701 48 1 -0.000001886 0.000001479 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005151 RMS 0.000001193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001588 RMS 0.000000360 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 DE= 5.68D-11 DEPred=-3.50D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 1 Eigenvalues --- 0.00021 0.00278 0.00407 0.00568 0.00718 Eigenvalues --- 0.00757 0.00902 0.01092 0.01455 0.01510 Eigenvalues --- 0.01614 0.01760 0.01936 0.01996 0.02034 Eigenvalues --- 0.02067 0.02124 0.02147 0.02164 0.02207 Eigenvalues --- 0.02222 0.02237 0.02261 0.02291 0.02322 Eigenvalues --- 0.02380 0.02411 0.02465 0.02573 0.02698 Eigenvalues --- 0.02769 0.02982 0.03647 0.04401 0.04594 Eigenvalues --- 0.04939 0.05183 0.05477 0.05595 0.05689 Eigenvalues --- 0.06007 0.06147 0.06299 0.06693 0.07653 Eigenvalues --- 0.08140 0.08457 0.09048 0.09144 0.12225 Eigenvalues --- 0.12650 0.14196 0.14707 0.15258 0.15376 Eigenvalues --- 0.15485 0.15742 0.15851 0.15852 0.15956 Eigenvalues --- 0.15992 0.16027 0.16116 0.16766 0.17068 Eigenvalues --- 0.17906 0.18378 0.19370 0.20603 0.21446 Eigenvalues --- 0.21693 0.22185 0.22244 0.22447 0.22606 Eigenvalues --- 0.22969 0.23646 0.24240 0.24814 0.24856 Eigenvalues --- 0.25068 0.25659 0.25759 0.26001 0.27408 Eigenvalues --- 0.28619 0.29324 0.30146 0.30944 0.32595 Eigenvalues --- 0.32813 0.33274 0.34278 0.34447 0.34562 Eigenvalues --- 0.34705 0.34804 0.34922 0.35353 0.35398 Eigenvalues --- 0.35510 0.35573 0.35625 0.35649 0.35760 Eigenvalues --- 0.36077 0.36197 0.36317 0.36655 0.37290 Eigenvalues --- 0.37959 0.39555 0.40331 0.41341 0.42140 Eigenvalues --- 0.42784 0.43452 0.44190 0.44732 0.45620 Eigenvalues --- 0.46367 0.46779 0.47127 0.47531 0.47806 Eigenvalues --- 0.48340 0.48768 0.49440 0.50829 0.51861 Eigenvalues --- 0.52577 0.53515 0.53720 0.55582 0.59917 Eigenvalues --- 0.62365 0.66651 1.26624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 106 105 104 103 102 RFO step: Lambda=-6.85674126D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02804 0.08993 0.73063 0.03091 0.12048 Iteration 1 RMS(Cart)= 0.00001782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00000 0.00000 0.00001 2.09185 A58 2.09286 0.00000 0.00000 0.00000 -0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00001 0.00000 0.00001 3.14150 A85 3.14191 0.00000 -0.00002 0.00000 -0.00002 3.14189 D1 0.00027 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12762 0.00000 -0.00001 0.00000 -0.00001 3.12762 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84896 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08131 0.00000 0.00000 0.00000 0.00000 -3.08131 D13 0.06782 0.00000 0.00000 0.00000 0.00000 0.06782 D14 -1.58261 0.00000 0.00001 0.00001 0.00002 -1.58259 D15 2.55895 0.00000 0.00001 0.00001 0.00002 2.55897 D16 0.51525 0.00000 0.00001 0.00001 0.00002 0.51527 D17 1.48598 0.00000 0.00002 0.00000 0.00002 1.48600 D18 -0.65565 0.00000 0.00002 0.00000 0.00002 -0.65563 D19 -2.69935 0.00000 0.00002 0.00000 0.00002 -2.69933 D20 -0.00263 0.00000 0.00001 0.00000 0.00001 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 -0.00001 0.00000 -0.00001 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00001 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00001 0.00000 0.00001 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 -0.00001 0.00000 -0.00001 0.95272 D31 3.07485 0.00000 -0.00001 0.00000 0.00000 3.07485 D32 -1.09202 0.00000 -0.00001 0.00000 0.00000 -1.09203 D33 3.07682 0.00000 -0.00001 0.00000 -0.00001 3.07681 D34 -1.08424 0.00000 -0.00001 0.00000 -0.00001 -1.08425 D35 1.03207 0.00000 -0.00001 0.00000 -0.00001 1.03206 D36 -1.11122 0.00000 -0.00001 0.00000 -0.00001 -1.11123 D37 1.01091 0.00000 -0.00001 0.00000 -0.00001 1.01090 D38 3.12722 0.00000 -0.00001 0.00000 -0.00001 3.12721 D39 -1.04233 0.00000 -0.00001 0.00000 -0.00001 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 -0.00001 0.00000 -0.00001 3.12829 D43 -1.02310 0.00000 -0.00001 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 -0.00001 0.00000 -0.00001 1.04003 D45 1.02373 0.00000 -0.00001 0.00000 -0.00001 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 -0.00001 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 -0.00001 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 -0.00001 0.00001 -0.00001 -3.13850 D50 2.04345 0.00000 -0.00001 0.00000 0.00000 2.04344 D51 -1.06625 0.00000 -0.00001 0.00000 -0.00001 -1.06626 D52 -2.13104 0.00000 -0.00001 0.00000 -0.00001 -2.13105 D53 1.04245 0.00000 -0.00001 0.00000 -0.00001 1.04244 D54 1.00703 0.00000 0.00002 0.00001 0.00004 1.00707 D55 3.10350 0.00000 0.00002 0.00001 0.00003 3.10353 D56 -1.08918 0.00000 0.00002 0.00001 0.00003 -1.08915 D57 -1.13156 0.00000 0.00002 0.00001 0.00003 -1.13152 D58 0.96491 0.00000 0.00002 0.00001 0.00003 0.96494 D59 3.05542 0.00000 0.00002 0.00001 0.00003 3.05544 D60 3.08500 0.00000 0.00002 0.00001 0.00003 3.08503 D61 -1.10172 0.00000 0.00002 0.00001 0.00003 -1.10169 D62 0.98878 0.00000 0.00002 0.00001 0.00003 0.98881 D63 2.36969 0.00000 -0.00001 0.00001 0.00000 2.36969 D64 -0.78750 0.00000 0.00000 0.00000 0.00000 -0.78750 D65 -1.76456 0.00000 0.00000 0.00001 0.00000 -1.76455 D66 1.36144 0.00000 0.00000 0.00000 0.00000 1.36144 D67 0.30966 0.00000 0.00000 0.00001 0.00000 0.30966 D68 -2.84753 0.00000 0.00000 0.00000 0.00000 -2.84753 D69 -0.01464 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02645 0.00000 0.00001 0.00000 0.00001 -0.02644 D73 2.83196 0.00000 0.00000 0.00000 0.00000 2.83196 D74 -0.30741 0.00000 0.00000 0.00000 0.00000 -0.30742 D75 -0.32081 0.00000 -0.00001 0.00000 -0.00001 -0.32083 D76 2.82300 0.00000 -0.00001 0.00000 -0.00001 2.82298 D77 3.13260 0.00000 -0.00001 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00001 0.00000 0.00001 -3.13623 D82 -0.00116 0.00000 0.00001 0.00000 0.00001 -0.00116 D83 0.00753 0.00000 0.00001 0.00000 0.00001 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00001 0.00000 0.00000 3.13797 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 -0.00001 0.00000 -0.00001 -3.10966 D102 0.02721 0.00000 -0.00001 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02215 0.00000 0.00001 0.00000 0.00001 -0.02214 D106 3.10871 0.00000 0.00001 0.00000 0.00001 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00001 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13916 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 -0.00001 0.00233 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00001 0.00000 0.00001 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 -0.00001 3.13176 D122 0.00072 0.00000 0.00000 0.00000 -0.00001 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.215304D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927699 6.677277 2 9 0 -2.006964 10.812353 2.835638 3 9 0 2.412122 9.469370 -0.000035 4 8 0 1.072980 8.393429 4.471292 5 7 0 1.117231 11.169753 5.084407 6 7 0 2.151822 10.906611 5.914617 7 7 0 2.699538 12.550987 4.462269 8 7 0 -0.511401 7.358185 6.486240 9 7 0 3.789830 4.281849 11.978531 10 6 0 3.071508 11.759434 5.503017 11 6 0 1.463940 12.145413 4.227271 12 6 0 -0.104889 10.396159 5.145334 13 6 0 -0.064481 9.169029 4.193468 14 6 0 -1.365209 8.319472 4.372190 15 6 0 -1.373801 7.104275 3.433556 16 6 0 -1.499405 7.859326 5.800386 17 6 0 -2.209273 7.235652 8.040557 18 6 0 -0.890959 7.007089 7.765340 19 6 0 2.997869 4.744207 11.268392 20 6 0 0.109674 6.428948 8.681394 21 6 0 -0.108391 6.398427 10.064223 22 6 0 0.832836 5.843578 10.916352 23 6 0 2.017515 5.316134 10.389596 24 6 0 2.251271 5.348878 9.010505 25 6 0 1.300580 5.902556 8.167322 26 6 0 0.062494 9.652373 2.751388 27 6 0 1.188026 9.325423 1.997188 28 6 0 1.313327 9.799628 0.701617 29 6 0 0.353029 10.600215 0.105825 30 6 0 -0.775519 10.932547 0.846859 31 6 0 -0.899211 10.457737 2.141298 32 1 0 4.042621 11.816777 5.974040 33 1 0 0.794392 12.524827 3.468865 34 1 0 0.904583 7.946447 5.320444 35 1 0 -2.219796 8.957079 4.135877 36 1 0 -2.757791 7.022034 8.945774 37 1 0 -1.011560 6.825550 10.485850 38 1 0 0.658256 5.825423 11.985907 39 1 0 3.169977 4.940372 8.605389 40 1 0 1.475387 5.924217 7.098166 41 1 0 1.961319 8.705388 2.430209 42 1 0 0.485545 10.953734 -0.909410 43 1 0 -1.558832 11.555822 0.432523 44 1 0 -0.946234 11.045168 4.900742 45 1 0 -0.210258 10.061469 6.177645 46 1 0 -0.494652 6.482322 3.614686 47 1 0 -2.270431 6.502951 3.599953 48 1 0 -1.365064 7.426689 2.389984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904234 0.000000 3 F 8.727980 5.419683 0.000000 4 O 4.649167 4.244127 4.789959 0.000000 5 N 5.471876 3.865914 5.515396 2.843562 0.000000 6 N 5.993651 5.175374 6.092334 3.092438 1.352358 7 N 7.660616 5.274461 5.430574 4.464422 2.190561 8 N 2.553183 5.243556 7.421310 2.764418 4.375572 9 N 9.348856 12.642895 13.126100 8.980256 10.105195 10 C 7.268994 5.814014 5.996897 4.048279 2.083785 11 C 6.607206 3.969996 5.092188 3.780183 1.344173 12 C 4.096440 3.020895 5.802509 2.419222 1.447666 13 C 4.035581 2.884000 4.879471 1.404478 2.488596 14 C 2.848917 2.997882 5.891252 2.441322 3.846279 15 C 3.717698 3.808969 5.631735 2.953904 5.045658 16 C 1.733257 4.215177 7.178939 2.944303 4.279993 17 C 1.718009 6.318616 9.539282 4.985307 5.939832 18 C 2.539609 6.326726 8.790575 4.077959 5.343033 19 C 8.191606 11.531786 12.233058 7.951263 9.114061 20 C 3.986074 7.607054 9.482228 4.744693 6.035621 21 C 4.704311 8.679848 10.820026 6.054466 7.004732 22 C 6.078624 9.902077 11.610686 6.935288 7.903203 23 C 6.760619 10.171879 11.195959 6.737077 7.951125 24 C 6.292514 9.279607 9.909296 5.591254 7.112165 25 C 4.975492 7.966983 8.981281 4.462835 6.105846 26 C 5.265226 2.373880 3.622785 2.358832 2.976221 27 C 6.429394 3.622419 2.346920 2.646325 3.596872 28 C 7.599758 4.074800 1.344893 4.030584 4.596145 29 C 7.843573 3.614754 2.351570 4.944243 5.068990 30 C 6.923851 2.342252 3.608209 4.795892 4.647104 31 C 5.599980 1.354613 4.065354 3.685075 3.637979 32 H 8.069585 6.888825 6.622569 4.774551 3.125379 33 H 6.765438 3.343821 4.897564 4.260389 2.133172 34 H 4.126962 4.781713 5.735805 0.974274 3.238925 35 H 2.848868 2.275513 6.230801 3.357466 4.114776 36 H 2.453893 7.229386 10.618143 6.047853 6.865095 37 H 4.432349 8.683961 11.343067 6.555797 7.251169 38 H 6.777326 10.756407 12.649791 7.952113 8.740895 39 H 7.114980 9.724757 9.753947 5.780291 7.444211 40 H 4.914955 7.361372 7.989371 3.627590 5.630200 41 H 6.571666 4.511202 2.587079 2.247773 3.718917 42 H 8.877746 4.500886 2.596537 5.987670 6.030882 43 H 7.363207 2.555099 4.506536 5.765311 5.380556 44 H 4.130809 2.333239 6.146487 3.360561 2.075365 45 H 3.542001 3.867944 6.737298 2.709373 2.045896 46 H 4.208311 4.652222 5.517064 2.616022 5.170131 47 H 3.467248 4.384580 6.609528 3.938468 5.954737 48 H 4.613218 3.474674 4.914456 3.348206 5.237579 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473347 6.432090 0.000000 9 N 9.129161 11.227714 7.624283 0.000000 10 C 1.320055 1.359439 5.759770 9.917789 0.000000 11 C 2.203395 1.321520 5.649997 11.283946 2.088249 12 C 2.438257 3.602037 3.345529 9.962238 3.475047 13 C 3.300537 4.376036 2.955621 9.967319 4.273119 14 C 4.630537 5.868219 2.474321 10.036595 5.726829 15 C 5.748342 6.878736 3.182308 10.375248 6.761209 16 C 4.757147 6.436875 1.302954 8.885034 6.016022 17 C 6.083971 8.071762 2.305143 7.760272 7.402051 18 C 5.281094 7.384900 1.379648 6.862047 6.588173 19 C 8.206943 10.361376 6.482039 1.159860 9.080659 20 C 5.645784 7.873231 2.463315 5.387457 6.876672 21 C 6.530812 8.781819 3.726328 4.831212 7.723778 22 C 7.238189 9.493635 4.871027 3.508708 8.325455 23 C 7.162185 9.377710 5.079525 2.595296 8.155100 24 C 6.362610 8.529817 4.247538 3.509258 7.353264 25 C 5.553364 7.738613 2.868479 4.832015 6.673659 26 C 3.993047 4.275872 4.420607 11.308215 4.589699 27 C 4.333049 4.331923 5.187452 11.481909 4.665057 28 C 5.394800 4.861488 6.538512 12.796396 5.475901 29 C 6.088646 5.318856 7.208862 13.881445 6.153341 30 C 5.852535 5.269398 6.681949 13.747302 6.096160 31 C 4.873215 4.766508 5.351274 12.525967 5.363039 32 H 2.099299 2.151369 6.393787 9.638099 1.080838 33 H 3.231554 2.148748 6.124037 12.220218 3.147834 34 H 3.266683 5.015986 1.926173 8.129210 4.389506 35 H 5.106431 6.101029 3.316517 10.930718 6.141675 36 H 6.955727 8.969592 3.347921 7.718651 8.262945 37 H 6.896246 9.101451 4.065802 5.634879 8.114387 38 H 8.056660 10.295882 5.827847 3.491337 9.113953 39 H 6.623662 8.678031 4.887653 3.492271 7.492263 40 H 5.165520 7.236061 2.525479 5.645527 6.256346 41 H 4.125866 4.411674 4.937680 10.680899 4.472344 42 H 7.024675 6.025606 8.283569 14.883930 6.961005 43 H 6.651600 5.946673 7.440750 14.657052 6.869601 44 H 3.262681 3.968803 4.036921 10.875104 4.124944 45 H 2.522473 4.196084 2.737456 9.113451 3.756088 46 H 5.645160 6.910133 3.002205 9.651568 6.643132 47 H 6.656291 7.875463 3.486583 10.576418 7.732307 48 H 6.074651 6.861034 4.184823 11.331513 6.938791 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346054 1.553554 0.000000 14 C 4.760558 2.549272 1.563836 0.000000 15 C 5.839164 3.921330 2.560272 1.535517 0.000000 16 C 5.443037 2.968045 2.521212 1.506481 2.487521 17 C 7.220761 4.774887 4.810215 3.917145 4.683987 18 C 6.668272 4.355242 4.256209 3.668886 4.359694 19 C 10.329964 8.891766 8.888846 8.909352 9.277180 20 C 7.372328 5.318695 5.261165 4.931389 5.495141 21 C 8.340868 6.338560 6.491835 6.137528 6.787137 22 C 9.211689 7.410126 7.553871 7.333997 7.902585 23 C 9.215190 7.603520 7.587588 7.528082 7.942604 24 C 8.348180 6.779829 6.569635 6.589182 6.879311 25 C 7.384034 5.594660 5.322100 5.229813 5.568212 26 C 3.218313 2.512412 1.526217 2.538101 3.003514 27 C 3.605793 3.567763 2.533156 3.629267 3.682337 28 C 4.237409 4.702533 3.806447 4.778967 4.684984 29 C 4.539613 5.064384 4.351027 5.133810 5.126142 30 C 4.232424 4.383417 3.849073 4.427624 4.658821 31 C 3.575475 3.107889 2.562995 3.125093 3.625034 32 H 3.131900 4.461697 5.200893 6.636391 7.615731 33 H 1.080477 2.854904 3.538939 4.812990 5.838209 34 H 4.374840 2.655331 1.924542 2.488028 3.075814 35 H 4.872755 2.750053 2.166477 1.092111 2.154495 36 H 8.144710 5.732883 5.869235 4.953817 5.683902 37 H 8.578977 6.487866 6.781071 6.303468 7.067090 38 H 10.039315 8.262412 8.510238 8.263376 8.882986 39 H 8.601808 7.243089 6.914355 7.064432 7.216388 40 H 6.851675 5.129239 4.619228 4.608381 4.789549 41 H 3.912875 3.807864 2.725420 3.871177 3.833184 42 H 5.363101 6.108963 5.433882 6.185461 6.094002 43 H 4.887216 5.066494 4.698359 5.102198 5.371844 44 H 2.733686 1.090367 2.190348 2.807905 4.226830 45 H 3.309036 1.090314 2.180518 2.761907 4.198673 46 H 6.023450 4.220535 2.781803 2.169516 1.092033 47 H 6.795325 4.715384 3.510904 2.171526 1.092348 48 H 5.800452 4.242375 2.824857 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734890 6.613663 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227597 0.000000 21 C 4.716933 3.034777 2.503547 3.719586 1.400250 22 C 5.972914 4.411631 3.775461 2.453552 2.420880 23 C 6.316438 5.202717 4.266763 1.435436 2.792161 24 C 5.538482 4.939348 3.764798 2.453791 2.421012 25 C 4.155870 3.756632 2.486851 3.720106 1.399863 26 C 3.866643 6.243138 5.748592 10.258941 6.749642 27 C 4.882216 7.240931 6.555030 10.498490 7.364171 28 C 6.137889 8.534795 7.909066 11.834344 8.745691 29 C 6.585743 8.991421 8.551387 12.879864 9.539344 30 C 5.874191 8.214132 7.955370 12.694186 9.079973 31 C 4.527791 6.848310 6.598248 11.451441 7.747377 32 H 6.812167 8.021432 7.119133 8.896230 7.199065 33 H 5.697753 7.609056 7.193436 11.235033 8.049784 34 H 2.452976 4.195276 3.175512 7.072077 3.772356 35 H 2.120051 4.267312 4.329119 9.790050 5.699088 36 H 3.489708 1.079779 2.208781 6.611405 2.940069 37 H 4.822890 2.753572 2.729227 4.584744 2.161139 38 H 6.859515 5.077130 4.648612 2.675378 3.403673 39 H 6.179924 5.875684 4.633379 2.675758 3.403981 40 H 3.778659 4.023018 2.686508 4.593599 2.150938 41 H 4.904133 7.143526 6.283576 9.740578 6.905656 42 H 7.650931 10.059229 9.629229 13.898520 10.611244 43 H 6.517788 8.773205 8.654896 13.585936 9.854574 44 H 3.356330 5.095697 4.951269 9.788004 6.059519 45 H 2.579469 3.930871 3.509041 8.030010 4.423384 46 H 2.771813 4.805805 4.202424 8.590574 5.102901 47 H 2.697431 4.501061 4.416734 9.468532 5.611722 48 H 3.440357 5.716481 5.412512 10.249732 6.538515 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005930 9.042510 8.998182 7.904894 6.702710 27 C 8.679001 9.581278 9.337824 8.132036 7.056858 28 C 10.062199 10.964580 10.698342 9.472409 8.421644 29 C 10.818393 11.820462 11.681094 10.510623 9.378358 30 C 10.293838 11.396451 11.419674 10.343303 9.121413 31 C 8.937345 10.064394 10.147797 9.122060 7.867765 32 H 7.957325 8.390964 8.115204 7.366327 6.878029 33 H 9.046907 10.005280 10.067660 9.182947 8.135490 34 H 5.091751 5.978411 5.818373 4.709298 3.526900 35 H 6.793381 8.061470 8.385719 7.534690 6.162444 36 H 2.942641 4.261988 5.272406 5.281510 4.281308 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083982 2.147637 40 H 3.395692 3.872714 3.390748 2.142440 1.083569 41 H 8.239171 9.026520 8.651129 7.392599 6.419261 42 H 11.896395 12.887318 12.719945 11.529827 10.419489 43 H 11.021440 12.176226 12.282803 11.252769 9.998138 44 H 6.996837 8.149184 8.469543 7.717637 6.493473 45 H 5.341699 6.429152 6.724709 6.024345 4.851599 46 H 6.461638 7.448795 7.319179 6.159517 4.928031 47 H 6.817047 7.974630 8.117528 7.145049 5.828675 48 H 7.844138 8.946282 8.938124 7.824735 6.542651 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559815 5.492805 6.270278 7.037689 7.091144 33 H 3.049826 3.543581 3.918376 3.899869 3.445996 34 H 3.196770 3.609147 4.993487 5.876984 5.634935 35 H 2.758458 4.040163 4.998699 5.055753 4.099518 36 H 7.296787 8.316124 9.604955 10.031215 9.209448 37 H 8.304602 9.118384 10.487205 11.129022 10.480138 38 H 10.013831 10.597413 11.981596 12.807348 12.337618 39 H 8.131957 8.174664 9.461984 10.592998 10.567303 40 H 5.898296 6.137651 7.480703 8.486312 8.320384 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752659 3.992895 4.928452 4.987714 4.059038 45 H 3.461356 4.469136 5.690058 6.121645 5.430983 46 H 3.332403 3.678441 4.770668 5.476103 5.248262 47 H 4.010169 4.743008 5.666723 5.989912 5.425460 48 H 2.668745 3.205893 3.956665 4.270889 3.875543 31 32 33 34 35 31 C 0.000000 32 H 6.399891 0.000000 33 H 2.983887 4.162719 0.000000 34 H 4.434773 5.025329 4.939842 0.000000 35 H 2.823874 7.125629 4.717950 3.490891 0.000000 36 H 7.845971 8.835517 8.537872 5.235508 5.212384 37 H 9.101481 8.415077 9.218530 5.622227 6.806278 38 H 10.990922 9.137439 10.836999 6.999131 8.928238 39 H 9.422530 7.414206 9.463151 4.995935 8.072183 40 H 7.124750 6.525076 7.563308 2.752368 5.623859 41 H 3.367021 5.154735 4.126577 3.169565 4.522652 42 H 3.386795 7.796122 4.661868 6.930400 6.063037 43 H 2.135604 7.883703 3.961818 6.556505 4.572217 44 H 2.821669 5.161010 2.696189 3.633696 2.562634 45 H 4.113852 4.605382 3.796701 2.539878 3.070299 46 H 4.258927 7.389845 6.180191 2.647854 3.061402 47 H 4.432635 8.586481 6.758203 3.889020 2.512474 48 H 3.076705 7.833351 5.640766 3.742865 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726909 2.457379 0.000000 39 H 6.291869 4.957346 4.303482 0.000000 40 H 4.747489 4.298105 4.956559 2.472106 0.000000 41 H 8.219262 8.790060 10.064966 7.332738 5.455353 42 H 11.095141 12.212092 13.878711 11.571435 9.507740 43 H 9.719474 11.124045 13.085627 11.529161 9.238629 44 H 5.985786 7.000206 8.945373 8.242338 6.075942 45 H 4.836386 5.447375 7.241155 6.598906 4.561317 46 H 5.816665 6.899123 8.475734 6.380771 4.040690 47 H 5.393030 7.007453 8.908450 7.556062 5.157865 48 H 6.714299 8.125847 9.936781 8.085767 5.700225 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475709 5.984665 4.538835 0.000000 45 H 4.538500 7.176812 6.087542 1.771950 0.000000 46 H 3.518068 6.435973 6.082684 4.762083 4.411341 47 H 4.911898 6.909358 6.005872 4.906861 4.853026 48 H 3.563919 5.172118 4.573722 4.424106 4.756261 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729732 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766079100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341516417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000005 0.000005 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3127 1507. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000476 0.000002154 0.000001309 2 9 0.000000304 0.000001792 0.000001306 3 9 -0.000001624 -0.000000623 -0.000000726 4 8 -0.000000476 -0.000000605 0.000000085 5 7 0.000001488 -0.000000867 0.000000040 6 7 0.000002209 -0.000001042 -0.000000123 7 7 0.000002047 -0.000001531 -0.000000244 8 7 -0.000000017 0.000000710 -0.000000235 9 7 0.000000133 -0.000003077 -0.000001551 10 6 0.000002034 -0.000001710 -0.000000590 11 6 0.000001981 -0.000000096 -0.000000287 12 6 0.000000602 0.000000153 0.000000456 13 6 -0.000000291 0.000000738 0.000000481 14 6 -0.000000740 0.000001326 0.000000610 15 6 -0.000001832 0.000001431 0.000000507 16 6 -0.000000578 0.000001035 0.000000174 17 6 -0.000000058 0.000001225 0.000000896 18 6 -0.000000339 0.000000421 0.000000523 19 6 -0.000000932 -0.000002413 -0.000002193 20 6 -0.000000112 -0.000000288 -0.000000239 21 6 0.000000450 -0.000000354 0.000000166 22 6 0.000000808 -0.000001352 -0.000000499 23 6 0.000000230 -0.000001677 -0.000001029 24 6 -0.000000466 -0.000001654 -0.000000923 25 6 -0.000000253 -0.000001242 -0.000000984 26 6 -0.000000304 0.000000557 0.000000164 27 6 -0.000000992 -0.000000134 -0.000000249 28 6 -0.000001010 0.000000093 -0.000000262 29 6 -0.000000903 0.000000733 0.000000310 30 6 -0.000000284 0.000001395 0.000000963 31 6 0.000000007 0.000001211 0.000000445 32 1 0.000002243 -0.000002448 -0.000001024 33 1 0.000001702 -0.000000006 0.000000280 34 1 -0.000000354 -0.000000245 -0.000000478 35 1 -0.000000147 0.000001764 0.000001083 36 1 0.000000489 0.000001394 0.000001031 37 1 0.000000948 0.000000085 0.000000240 38 1 0.000000905 -0.000001107 -0.000000604 39 1 -0.000001084 -0.000002158 -0.000001604 40 1 -0.000001042 -0.000000944 -0.000000838 41 1 -0.000001099 -0.000000647 -0.000000609 42 1 -0.000000964 0.000000845 0.000000305 43 1 -0.000000030 0.000001951 0.000001264 44 1 0.000001343 0.000000851 0.000000924 45 1 0.000001247 0.000000210 0.000000365 46 1 -0.000001859 0.000000705 -0.000000010 47 1 -0.000001898 0.000001928 0.000000772 48 1 -0.000001963 0.000001513 0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003077 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 0.000000624 RMS 0.000000151 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 DE= -1.48D-10 DEPred=-1.22D-10 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 -1 Eigenvalues --- 0.00033 0.00059 0.00190 0.00487 0.00543 Eigenvalues --- 0.00713 0.00824 0.00983 0.01254 0.01383 Eigenvalues --- 0.01467 0.01697 0.01882 0.01929 0.01969 Eigenvalues --- 0.02043 0.02078 0.02128 0.02156 0.02165 Eigenvalues --- 0.02193 0.02232 0.02239 0.02270 0.02281 Eigenvalues --- 0.02314 0.02429 0.02480 0.02564 0.02643 Eigenvalues --- 0.02776 0.03135 0.03320 0.04149 0.04679 Eigenvalues --- 0.05027 0.05160 0.05383 0.05458 0.05619 Eigenvalues --- 0.05704 0.05826 0.06493 0.06758 0.07250 Eigenvalues --- 0.07588 0.08580 0.08800 0.09256 0.11894 Eigenvalues --- 0.12205 0.13000 0.14202 0.14691 0.14958 Eigenvalues --- 0.15322 0.15709 0.15723 0.15846 0.15945 Eigenvalues --- 0.15964 0.16001 0.16102 0.16304 0.16973 Eigenvalues --- 0.17699 0.18101 0.18979 0.19575 0.20565 Eigenvalues --- 0.21111 0.21960 0.22072 0.22277 0.22527 Eigenvalues --- 0.22797 0.23446 0.23772 0.24415 0.24814 Eigenvalues --- 0.24876 0.25191 0.25736 0.25948 0.27943 Eigenvalues --- 0.28733 0.28835 0.29233 0.29830 0.31706 Eigenvalues --- 0.32285 0.33015 0.33951 0.34431 0.34507 Eigenvalues --- 0.34648 0.34799 0.35256 0.35262 0.35501 Eigenvalues --- 0.35513 0.35529 0.35578 0.35662 0.35721 Eigenvalues --- 0.35808 0.36110 0.36353 0.36879 0.37548 Eigenvalues --- 0.38480 0.38960 0.40647 0.41337 0.41798 Eigenvalues --- 0.42783 0.43357 0.44044 0.44954 0.45457 Eigenvalues --- 0.46215 0.46442 0.46853 0.47533 0.47755 Eigenvalues --- 0.48083 0.48883 0.49324 0.50346 0.51389 Eigenvalues --- 0.52976 0.53526 0.53866 0.55213 0.59690 Eigenvalues --- 0.62331 0.66895 1.26757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 107 106 105 104 103 RFO step: Lambda=-1.19236172D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.33258 0.10717 0.23066 0.34059 -0.01099 Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 -0.00001 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 -0.00001 0.00000 2.10972 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14189 0.00000 0.00000 -0.00001 -0.00002 3.14188 D1 0.00026 0.00000 0.00000 0.00000 -0.00001 0.00025 D2 3.12762 0.00000 0.00000 -0.00002 -0.00002 3.12760 D3 0.00807 0.00000 0.00000 0.00001 0.00001 0.00807 D4 -3.11310 0.00000 0.00000 0.00001 0.00001 -3.11309 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00001 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 -0.00001 -0.00001 3.08665 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D12 -3.08131 0.00000 0.00000 0.00001 0.00001 -3.08130 D13 0.06782 0.00000 0.00000 0.00003 0.00002 0.06784 D14 -1.58259 0.00000 0.00000 0.00002 0.00001 -1.58258 D15 2.55897 0.00000 0.00000 0.00001 0.00001 2.55898 D16 0.51527 0.00000 0.00000 0.00001 0.00001 0.51528 D17 1.48600 0.00000 0.00000 0.00000 0.00000 1.48600 D18 -0.65563 0.00000 0.00000 0.00000 -0.00001 -0.65563 D19 -2.69933 0.00000 0.00000 0.00000 -0.00001 -2.69933 D20 -0.00262 0.00000 0.00000 0.00001 0.00001 -0.00261 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 -0.00001 -0.00001 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00001 0.00000 0.00412 D25 3.13783 0.00000 0.00000 -0.00001 -0.00001 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00002 0.00002 -3.13582 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95272 0.00000 0.00000 0.00001 0.00001 0.95273 D31 3.07485 0.00000 0.00000 0.00001 0.00001 3.07486 D32 -1.09203 0.00000 0.00000 0.00001 0.00001 -1.09202 D33 3.07681 0.00000 0.00000 0.00002 0.00002 3.07682 D34 -1.08425 0.00000 0.00000 0.00002 0.00002 -1.08423 D35 1.03206 0.00000 0.00000 0.00001 0.00001 1.03208 D36 -1.11123 0.00000 0.00000 0.00001 0.00001 -1.11122 D37 1.01090 0.00000 0.00000 0.00001 0.00001 1.01092 D38 3.12721 0.00000 0.00000 0.00001 0.00001 3.12722 D39 -1.04233 0.00000 0.00000 -0.00001 -0.00001 -1.04234 D40 1.08946 0.00000 0.00000 -0.00001 -0.00001 1.08945 D41 -3.13060 0.00000 0.00000 -0.00001 -0.00001 -3.13061 D42 3.12829 0.00000 0.00000 -0.00001 -0.00001 3.12828 D43 -1.02310 0.00000 0.00000 -0.00001 -0.00001 -1.02311 D44 1.04003 0.00000 0.00000 -0.00001 -0.00001 1.04002 D45 1.02373 0.00000 0.00000 -0.00001 -0.00001 1.02372 D46 -3.12767 0.00000 0.00000 -0.00001 -0.00001 -3.12768 D47 -1.06454 0.00000 0.00000 -0.00001 -0.00001 -1.06455 D48 -0.02879 0.00000 0.00000 0.00001 0.00001 -0.02879 D49 -3.13850 0.00000 0.00000 0.00001 0.00001 -3.13849 D50 2.04344 0.00000 0.00000 0.00001 0.00001 2.04345 D51 -1.06626 0.00000 0.00000 0.00001 0.00001 -1.06625 D52 -2.13105 0.00000 0.00000 0.00001 0.00001 -2.13104 D53 1.04244 0.00000 0.00000 0.00001 0.00001 1.04244 D54 1.00707 0.00000 -0.00001 0.00000 -0.00001 1.00706 D55 3.10353 0.00000 -0.00001 0.00000 -0.00001 3.10352 D56 -1.08915 0.00000 -0.00001 0.00000 -0.00001 -1.08916 D57 -1.13152 0.00000 -0.00001 0.00000 -0.00001 -1.13153 D58 0.96494 0.00000 -0.00001 0.00000 -0.00001 0.96493 D59 3.05544 0.00000 -0.00001 0.00000 -0.00001 3.05544 D60 3.08503 0.00000 -0.00001 0.00000 -0.00001 3.08502 D61 -1.10169 0.00000 -0.00001 0.00000 -0.00001 -1.10170 D62 0.98881 0.00000 -0.00001 0.00000 -0.00001 0.98881 D63 2.36969 0.00000 0.00000 0.00003 0.00002 2.36971 D64 -0.78750 0.00000 0.00000 0.00001 0.00001 -0.78749 D65 -1.76455 0.00000 0.00000 0.00003 0.00002 -1.76453 D66 1.36144 0.00000 0.00000 0.00001 0.00001 1.36145 D67 0.30966 0.00000 0.00000 0.00003 0.00002 0.30968 D68 -2.84753 0.00000 0.00000 0.00001 0.00001 -2.84752 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01466 D70 3.13764 0.00000 0.00000 -0.00001 -0.00001 3.13763 D71 3.10445 0.00000 0.00000 -0.00001 -0.00001 3.10444 D72 -0.02644 0.00000 0.00000 -0.00001 -0.00001 -0.02645 D73 2.83196 0.00000 0.00000 0.00000 0.00000 2.83196 D74 -0.30742 0.00000 0.00000 0.00000 0.00000 -0.30742 D75 -0.32083 0.00000 0.00000 0.00000 0.00000 -0.32083 D76 2.82298 0.00000 0.00000 0.00000 0.00000 2.82298 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 -0.00001 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D94 0.00318 0.00000 0.00000 0.00001 0.00001 0.00319 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00175 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00001 0.00000 3.10873 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00001 0.00000 -0.00193 D109 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00001 0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.990731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992924 7.927683 6.677274 2 9 0 -2.006950 10.812367 2.835646 3 9 0 2.412119 9.469336 -0.000031 4 8 0 1.072976 8.393436 4.471315 5 7 0 1.117233 11.169765 5.084404 6 7 0 2.151833 10.906615 5.914602 7 7 0 2.699543 12.550986 4.462245 8 7 0 -0.511404 7.358199 6.486243 9 7 0 3.789852 4.281892 11.978536 10 6 0 3.071522 11.759428 5.502987 11 6 0 1.463939 12.145422 4.227262 12 6 0 -0.104886 10.396171 5.145342 13 6 0 -0.064481 9.169038 4.193480 14 6 0 -1.365215 8.319487 4.372195 15 6 0 -1.373813 7.104294 3.433554 16 6 0 -1.499411 7.859337 5.800389 17 6 0 -2.209283 7.235617 8.040545 18 6 0 -0.890964 7.007077 7.765336 19 6 0 2.997876 4.744225 11.268395 20 6 0 0.109671 6.428938 8.681391 21 6 0 -0.108404 6.398398 10.064219 22 6 0 0.832825 5.843556 10.916351 23 6 0 2.017517 5.316137 10.389598 24 6 0 2.251282 5.348895 9.010509 25 6 0 1.300590 5.902567 8.167324 26 6 0 0.062498 9.652374 2.751397 27 6 0 1.188027 9.325412 1.997196 28 6 0 1.313329 9.799608 0.701621 29 6 0 0.353033 10.600197 0.105827 30 6 0 -0.775509 10.932546 0.846863 31 6 0 -0.899200 10.457744 2.141305 32 1 0 4.042642 11.816759 5.973996 33 1 0 0.794380 12.524845 3.468871 34 1 0 0.904574 7.946455 5.320467 35 1 0 -2.219799 8.957100 4.135886 36 1 0 -2.757809 7.021972 8.945751 37 1 0 -1.011583 6.825502 10.485843 38 1 0 0.658238 5.825391 11.985904 39 1 0 3.169997 4.940406 8.605397 40 1 0 1.475403 5.924238 7.098170 41 1 0 1.961316 8.705373 2.430219 42 1 0 0.485550 10.953710 -0.909410 43 1 0 -1.558817 11.555826 0.432527 44 1 0 -0.946234 11.045179 4.900757 45 1 0 -0.210251 10.061480 6.177653 46 1 0 -0.494664 6.482338 3.614672 47 1 0 -2.270442 6.502971 3.599954 48 1 0 -1.365085 7.426716 2.389985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904248 0.000000 3 F 8.727977 5.419684 0.000000 4 O 4.649164 4.244124 4.789969 0.000000 5 N 5.471903 3.865898 5.515403 2.843561 0.000000 6 N 5.993682 5.175358 6.092323 3.092422 1.352358 7 N 7.660643 5.274438 5.430570 4.464418 2.190561 8 N 2.553184 5.243548 7.421296 2.764401 4.375574 9 N 9.348862 12.642882 13.126073 8.980233 10.105184 10 C 7.269024 5.813992 5.996877 4.048263 2.083785 11 C 6.607231 3.969975 5.092199 3.780187 1.344174 12 C 4.096463 3.020888 5.802517 2.419219 1.447666 13 C 4.035588 2.883995 4.879473 1.404479 2.488595 14 C 2.848919 2.997876 5.891245 2.441325 3.846280 15 C 3.717689 3.808959 5.631715 2.953915 5.045659 16 C 1.733257 4.215173 7.178930 2.944295 4.279999 17 C 1.718009 6.318628 9.539272 4.985296 5.939865 18 C 2.539612 6.326729 8.790563 4.077944 5.343054 19 C 8.191611 11.531778 12.233038 7.951244 9.114062 20 C 3.986078 7.607054 9.482214 4.744676 6.035639 21 C 4.704313 8.679854 10.820020 6.054454 7.004761 22 C 6.078628 9.902080 11.610678 6.935276 7.903226 23 C 6.760624 10.171877 11.195944 6.737062 7.951135 24 C 6.292521 9.279601 9.909275 5.591236 7.112165 25 C 4.975500 7.966979 8.981260 4.462815 6.105849 26 C 5.265233 2.373879 3.622785 2.358836 2.976216 27 C 6.429395 3.622418 2.346920 2.646333 3.596874 28 C 7.599759 4.074800 1.344892 4.030593 4.596147 29 C 7.843575 3.614754 2.351571 4.944249 5.068988 30 C 6.923859 2.342253 3.608210 4.795897 4.647096 31 C 5.599992 1.354614 4.065354 3.685077 3.637967 32 H 8.069615 6.888803 6.622537 4.774527 3.125378 33 H 6.765458 3.343801 4.897601 4.260405 2.133172 34 H 4.126956 4.781711 5.735814 0.974275 3.238932 35 H 2.848872 2.275510 6.230799 3.357469 4.114773 36 H 2.453890 7.229403 10.618134 6.047843 6.865139 37 H 4.432349 8.683972 11.343066 6.555788 7.251208 38 H 6.777328 10.756411 12.649786 7.952101 8.740922 39 H 7.114989 9.724748 9.753921 5.780272 7.444202 40 H 4.914967 7.361366 7.989344 3.627569 5.630195 41 H 6.571665 4.511201 2.587079 2.247782 3.718925 42 H 8.877747 4.500887 2.596537 5.987677 6.030880 43 H 7.363217 2.555100 4.506537 5.765315 5.380544 44 H 4.130827 2.333239 6.146506 3.360561 2.075366 45 H 3.542031 3.867941 6.737302 2.709360 2.045898 46 H 4.208308 4.652209 5.517030 2.616032 5.170135 47 H 3.467230 4.384575 6.609508 3.938474 5.954738 48 H 4.613206 3.474656 4.914442 3.348227 5.237577 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473350 6.432090 0.000000 9 N 9.129149 11.227703 7.624287 0.000000 10 C 1.320055 1.359440 5.759771 9.917776 0.000000 11 C 2.203396 1.321520 5.649998 11.283936 2.088250 12 C 2.438256 3.602037 3.345526 9.962225 3.475046 13 C 3.300527 4.376030 2.955612 9.967306 4.273107 14 C 4.630537 5.868215 2.474321 10.036598 5.726824 15 C 5.748341 6.878727 3.182314 10.375264 6.761200 16 C 4.757155 6.436879 1.302955 8.885039 6.016027 17 C 6.084011 8.071800 2.305141 7.760276 7.402092 18 C 5.281120 7.384922 1.379649 6.862050 6.588198 19 C 8.206945 10.361380 6.482044 1.159861 9.080662 20 C 5.645807 7.873252 2.463318 5.387458 6.876695 21 C 6.530851 8.781857 3.726331 4.831212 7.723821 22 C 7.238220 9.493668 4.871032 3.508709 8.325491 23 C 7.162197 9.377724 5.079532 2.595295 8.155114 24 C 6.362608 8.529816 4.247547 3.509256 7.353260 25 C 5.553365 7.738614 2.868487 4.832013 6.673658 26 C 3.993032 4.275858 4.420597 11.308198 4.589678 27 C 4.333035 4.331914 5.187440 11.481888 4.665035 28 C 5.394786 4.861478 6.538500 12.796374 5.475879 29 C 6.088632 5.318841 7.208849 13.881424 6.153319 30 C 5.852519 5.269376 6.681939 13.747286 6.096135 31 C 4.873197 4.766484 5.351266 12.525952 5.363013 32 H 2.099297 2.151370 6.393785 9.638082 1.080838 33 H 3.231555 2.148749 6.124038 12.220210 3.147835 34 H 3.266680 5.015991 1.926155 8.129190 4.389503 35 H 5.106427 6.101020 3.316515 10.930719 6.141667 36 H 6.955782 8.969644 3.347919 7.718659 8.263003 37 H 6.896298 9.101502 4.065803 5.634879 8.114445 38 H 8.056697 10.295921 5.827850 3.491338 9.113997 39 H 6.623645 8.678016 4.887663 3.492267 7.492242 40 H 5.165508 7.236049 2.525491 5.645524 6.256328 41 H 4.125855 4.411672 4.937667 10.680875 4.472327 42 H 7.024660 6.025591 8.283556 14.883908 6.960982 43 H 6.651582 5.946646 7.440741 14.657036 6.869575 44 H 3.262683 3.968808 4.036913 10.875087 4.124948 45 H 2.522476 4.196088 2.737454 9.113435 3.756092 46 H 5.645161 6.910125 3.002221 9.651594 6.643123 47 H 6.656289 7.875455 3.486587 10.576436 7.732299 48 H 6.074646 6.861021 4.184829 11.331532 6.938779 11 12 13 14 15 11 C 0.000000 12 C 2.522690 0.000000 13 C 3.346053 1.553554 0.000000 14 C 4.760556 2.549275 1.563836 0.000000 15 C 5.839160 3.921333 2.560275 1.535518 0.000000 16 C 5.443041 2.968048 2.521209 1.506481 2.487524 17 C 7.220795 4.774912 4.810219 3.917144 4.683975 18 C 6.668292 4.355255 4.256208 3.668888 4.359693 19 C 10.329968 8.891761 8.888838 8.909357 9.277194 20 C 7.372346 5.318704 5.261162 4.931392 5.495145 21 C 8.340900 6.338576 6.491837 6.137531 6.787140 22 C 9.211716 7.410138 7.553872 7.334002 7.902592 23 C 9.215203 7.603523 7.587585 7.528089 7.942618 24 C 8.348181 6.779826 6.569629 6.589189 6.879329 25 C 7.384037 5.594659 5.322094 5.229820 5.568227 26 C 3.218308 2.512415 1.526218 2.538098 3.003505 27 C 3.605798 3.567769 2.533158 3.629263 3.682325 28 C 4.237413 4.702540 3.806449 4.778961 4.684966 29 C 4.539610 5.064389 4.351027 5.133801 5.126120 30 C 4.232410 4.383418 3.849073 4.427618 4.658804 31 C 3.575458 3.107888 2.562994 3.125090 3.625024 32 H 3.131901 4.461695 5.200877 6.636384 7.615718 33 H 1.080476 2.854906 3.538946 4.812990 5.838209 34 H 4.374850 2.655332 1.924546 2.488034 3.075829 35 H 4.872748 2.750051 2.166478 1.092111 2.154496 36 H 8.144755 5.732916 5.869241 4.953814 5.683884 37 H 8.579020 6.487891 6.781077 6.303470 7.067087 38 H 10.039346 8.262425 8.510239 8.263380 8.882990 39 H 8.601799 7.243080 6.914346 7.064441 7.216410 40 H 6.851670 5.129234 4.619221 4.608391 4.789570 41 H 3.912887 3.807872 2.725423 3.871174 3.833174 42 H 5.363099 6.108968 5.433882 6.185452 6.093978 43 H 4.887197 5.066493 4.698358 5.102192 5.371828 44 H 2.733691 1.090366 2.190350 2.807903 4.226829 45 H 3.309040 1.090314 2.180515 2.761912 4.198679 46 H 6.023447 4.220541 2.781804 2.169520 1.092033 47 H 6.795320 4.715386 3.510905 2.171526 1.092347 48 H 5.800444 4.242376 2.824862 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431305 0.000000 18 C 2.226560 1.365992 0.000000 19 C 7.734895 6.613665 5.702193 0.000000 20 C 3.596575 2.537511 1.474677 4.227598 0.000000 21 C 4.716936 3.034779 2.503548 3.719585 1.400251 22 C 5.972919 4.411634 3.775464 2.453551 2.420882 23 C 6.316446 5.202720 4.266766 1.435435 2.792163 24 C 5.538491 4.939351 3.764802 2.453789 2.421014 25 C 4.155879 3.756634 2.486854 3.720105 1.399864 26 C 3.866639 6.243140 5.748589 10.258930 6.749637 27 C 4.882210 7.240927 6.555022 10.498475 7.364161 28 C 6.137882 8.534790 7.909058 11.834328 8.745681 29 C 6.585735 8.991419 8.551381 12.879850 9.539336 30 C 5.874187 8.214137 7.955369 12.694176 9.079970 31 C 4.527789 6.848318 6.598249 11.451432 7.747375 32 H 6.812171 8.021475 7.119158 8.896232 7.199087 33 H 5.697755 7.609082 7.193452 11.235036 8.049799 34 H 2.452969 4.195262 3.175495 7.072061 3.772338 35 H 2.120050 4.267315 4.329122 9.790053 5.699091 36 H 3.489706 1.079779 2.208781 6.611409 2.940071 37 H 4.822890 2.753573 2.729227 4.584743 2.161139 38 H 6.859517 5.077133 4.648614 2.675377 3.403675 39 H 6.179934 5.875687 4.633382 2.675757 3.403982 40 H 3.778672 4.023021 2.686512 4.593597 2.150938 41 H 4.904127 7.143518 6.283565 9.740561 6.905643 42 H 7.650923 10.059226 9.629222 13.898505 10.611235 43 H 6.517784 8.773213 8.654897 13.585927 9.854572 44 H 3.356326 5.095716 4.951276 9.787995 6.059522 45 H 2.579476 3.930904 3.509058 8.030003 4.423394 46 H 2.771823 4.805798 4.202429 8.590597 5.102912 47 H 2.697431 4.501039 4.416728 9.468546 5.611721 48 H 3.440358 5.716469 5.412511 10.249750 6.538521 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789164 2.407569 1.386120 0.000000 26 C 8.005931 9.042509 8.998176 7.904884 6.702700 27 C 8.678998 9.581274 9.337813 8.132020 7.056842 28 C 10.062196 10.964576 10.698331 9.472393 8.421628 29 C 10.818392 11.820459 11.681085 10.510608 9.378343 30 C 10.293842 11.396453 11.419669 10.343294 9.121405 31 C 8.937349 10.064396 10.147793 9.122052 7.867758 32 H 7.957370 8.391004 8.115218 7.366319 6.878024 33 H 9.046932 10.005301 10.067671 9.182950 8.135495 34 H 5.091737 5.978398 5.818359 4.709283 3.526882 35 H 6.793384 8.061474 8.385724 7.534696 6.162450 36 H 2.942646 4.261993 5.272410 5.281513 4.281310 37 H 1.084397 2.133400 3.385690 3.873405 3.401982 38 H 2.146847 1.083861 2.157585 3.408491 3.873000 39 H 3.873217 3.408600 2.157025 1.083981 2.147637 40 H 3.395691 3.872715 3.390748 2.142439 1.083568 41 H 8.239165 9.026512 8.651116 7.392580 6.419241 42 H 11.896394 12.887315 12.719935 11.529811 10.419474 43 H 11.021445 12.176229 12.282799 11.252761 9.998132 44 H 6.996847 8.149190 8.469540 7.717630 6.493468 45 H 5.341717 6.429164 6.724709 6.024340 4.851596 46 H 6.461648 7.448811 7.319201 6.159543 4.928053 47 H 6.817042 7.974632 8.117539 7.145067 5.828689 48 H 7.844141 8.946291 8.938140 7.824755 6.542667 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825211 2.428903 1.384948 0.000000 30 C 2.443020 2.785968 2.380732 1.390394 0.000000 31 C 1.394882 2.378962 2.720499 2.394066 1.384311 32 H 5.559789 5.492775 6.270246 7.037659 7.091114 33 H 3.049837 3.543607 3.918404 3.899887 3.445996 34 H 3.196776 3.609155 4.993495 5.876991 5.634940 35 H 2.758459 4.040164 4.998698 5.055750 4.099516 36 H 7.296792 8.316121 9.604952 10.031216 9.209456 37 H 8.304608 9.118386 10.487208 11.129027 10.480147 38 H 10.013832 10.597411 11.981594 12.807348 12.337621 39 H 8.131943 8.174644 9.461962 10.592979 10.567289 40 H 5.898283 6.137631 7.480682 8.486293 8.320372 41 H 2.146037 1.081635 2.145994 3.402900 3.867496 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410125 3.868861 3.377267 2.162205 1.083386 44 H 2.752671 3.992910 4.928470 4.987731 4.059050 45 H 3.461357 4.469138 5.690061 6.121648 5.430984 46 H 3.332387 3.678416 4.770638 5.476070 5.248237 47 H 4.010162 4.742997 5.666707 5.989893 5.425447 48 H 2.668738 3.205887 3.956651 4.270865 3.875522 31 32 33 34 35 31 C 0.000000 32 H 6.399862 0.000000 33 H 2.983881 4.162720 0.000000 34 H 4.434777 5.025319 4.939859 0.000000 35 H 2.823875 7.125620 4.717943 3.490894 0.000000 36 H 7.845983 8.835578 8.537908 5.235494 5.212386 37 H 9.101491 8.415141 9.218563 5.622215 6.806280 38 H 10.990925 9.137490 10.837023 6.999117 8.928240 39 H 9.422519 7.414176 9.463147 4.995921 8.072190 40 H 7.124741 6.525051 7.563307 2.752351 5.623869 41 H 3.367021 5.154706 4.126609 3.169574 4.522653 42 H 3.386795 7.796091 4.661886 6.930407 6.063034 43 H 2.135604 7.883673 3.961807 6.556510 4.572215 44 H 2.821678 5.161013 2.696191 3.633695 2.562629 45 H 4.113852 4.605385 3.796702 2.539869 3.070301 46 H 4.258910 7.389831 6.180192 2.647875 3.061405 47 H 4.432629 8.586469 6.758201 3.889028 2.512476 48 H 3.076690 7.833334 5.640762 3.742887 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336620 0.000000 38 H 4.726915 2.457378 0.000000 39 H 6.291871 4.957345 4.303482 0.000000 40 H 4.747490 4.298105 4.956559 2.472105 0.000000 41 H 8.219254 8.790059 10.064961 7.332715 5.455327 42 H 11.095140 12.212097 13.878710 11.571414 9.507720 43 H 9.719486 11.124055 13.085632 11.529149 9.238619 44 H 5.985814 7.000223 8.945380 8.242327 6.075935 45 H 4.836428 5.447402 7.241168 6.598895 4.561311 46 H 5.816651 6.899128 8.475747 6.380801 4.040718 47 H 5.392998 7.007440 8.908447 7.556086 5.157888 48 H 6.714280 8.125844 9.936787 8.085793 5.700248 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518486 0.000000 44 H 4.475723 5.984682 4.538844 0.000000 45 H 4.538501 7.176815 6.087543 1.771947 0.000000 46 H 3.518047 6.435938 6.082660 4.762084 4.411351 47 H 4.911888 6.909337 6.005861 4.906859 4.853031 48 H 3.563921 5.172093 4.573699 4.424102 4.756264 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319091 0.0729733 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766189252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341626363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000004 -0.000010 0.000015 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3627. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3627. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3659 3509. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000001207 0.000001269 0.000001188 2 9 0.000000471 0.000002226 0.000000937 3 9 -0.000001560 -0.000000462 -0.000000840 4 8 -0.000000551 -0.000000566 -0.000001368 5 7 0.000001729 -0.000000640 0.000000159 6 7 0.000001935 -0.000001401 -0.000001042 7 7 0.000002598 -0.000001656 -0.000000764 8 7 -0.000000377 0.000000267 0.000000202 9 7 -0.000001045 -0.000003024 -0.000002561 10 6 0.000001798 -0.000001255 -0.000000155 11 6 0.000001260 -0.000000728 0.000001567 12 6 0.000000498 -0.000000200 0.000000290 13 6 -0.000000167 0.000000536 0.000000145 14 6 0.000000460 0.000001352 0.000001452 15 6 -0.000001746 0.000002123 0.000001336 16 6 -0.000000145 -0.000000031 0.000000419 17 6 -0.000001084 0.000001580 0.000001598 18 6 -0.000000116 0.000000523 -0.000000081 19 6 0.000001240 -0.000002673 -0.000000443 20 6 0.000000254 -0.000000769 0.000000243 21 6 0.000000592 -0.000000212 -0.000000493 22 6 0.000000587 -0.000000979 -0.000001293 23 6 -0.000000536 -0.000001592 -0.000001880 24 6 -0.000001171 -0.000001431 -0.000001081 25 6 -0.000000855 -0.000001068 -0.000000505 26 6 0.000000610 0.000000799 0.000000768 27 6 -0.000000767 -0.000000277 -0.000000049 28 6 -0.000001732 -0.000000235 0.000000230 29 6 -0.000000091 0.000001188 -0.000000043 30 6 -0.000000146 0.000001153 0.000001040 31 6 -0.000000853 0.000000691 0.000000896 32 1 0.000002364 -0.000002127 -0.000001078 33 1 0.000001887 -0.000000030 -0.000000110 34 1 -0.000000825 0.000000236 -0.000001051 35 1 -0.000000320 0.000001900 0.000000806 36 1 0.000000725 0.000001617 0.000001451 37 1 0.000000750 0.000000278 0.000000331 38 1 0.000000801 -0.000001199 -0.000000288 39 1 -0.000000908 -0.000002218 -0.000001678 40 1 -0.000000936 -0.000000838 -0.000001236 41 1 -0.000001220 -0.000000510 -0.000000617 42 1 -0.000001116 0.000000772 0.000000335 43 1 -0.000000189 0.000001909 0.000001114 44 1 0.000001220 0.000001222 0.000000409 45 1 0.000001578 0.000000401 0.000000553 46 1 -0.000001999 0.000001028 0.000000183 47 1 -0.000002219 0.000001608 0.000000772 48 1 -0.000001888 0.000001444 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003024 RMS 0.000001168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001155 RMS 0.000000359 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 DE= 1.47D-10 DEPred=-1.99D-11 R=-7.40D+00 Trust test=-7.40D+00 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 1 Eigenvalues --- 0.00102 0.00219 0.00389 0.00583 0.00661 Eigenvalues --- 0.00810 0.00898 0.01153 0.01420 0.01482 Eigenvalues --- 0.01518 0.01778 0.01837 0.01921 0.02025 Eigenvalues --- 0.02072 0.02109 0.02121 0.02156 0.02177 Eigenvalues --- 0.02229 0.02233 0.02238 0.02280 0.02304 Eigenvalues --- 0.02357 0.02441 0.02499 0.02524 0.02605 Eigenvalues --- 0.02676 0.03094 0.03791 0.03927 0.04353 Eigenvalues --- 0.04844 0.05217 0.05231 0.05447 0.05585 Eigenvalues --- 0.05716 0.05912 0.06168 0.06798 0.07250 Eigenvalues --- 0.07420 0.08007 0.08761 0.09089 0.11974 Eigenvalues --- 0.12342 0.13915 0.14428 0.14848 0.15243 Eigenvalues --- 0.15402 0.15590 0.15751 0.15871 0.15942 Eigenvalues --- 0.15994 0.16027 0.16063 0.16529 0.17407 Eigenvalues --- 0.17804 0.18175 0.19320 0.19763 0.20402 Eigenvalues --- 0.21601 0.21901 0.22201 0.22276 0.22390 Eigenvalues --- 0.22875 0.23219 0.24071 0.24407 0.24762 Eigenvalues --- 0.24952 0.25335 0.25492 0.26224 0.27213 Eigenvalues --- 0.28185 0.29233 0.30052 0.30684 0.31892 Eigenvalues --- 0.32447 0.32758 0.33672 0.34429 0.34466 Eigenvalues --- 0.34636 0.34786 0.35164 0.35288 0.35409 Eigenvalues --- 0.35502 0.35538 0.35600 0.35611 0.35773 Eigenvalues --- 0.35883 0.36107 0.36425 0.36903 0.37398 Eigenvalues --- 0.37987 0.38882 0.40439 0.41316 0.42456 Eigenvalues --- 0.42755 0.43250 0.43893 0.44233 0.45148 Eigenvalues --- 0.46349 0.46444 0.47152 0.47440 0.47881 Eigenvalues --- 0.48135 0.48822 0.49043 0.50377 0.50966 Eigenvalues --- 0.52138 0.53560 0.53615 0.55411 0.59585 Eigenvalues --- 0.62201 0.66555 1.26416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 108 107 106 105 104 RFO step: Lambda=-6.97697582D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03578 0.20669 0.09974 0.18573 0.47205 Iteration 1 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00001 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14188 0.00000 0.00001 0.00000 0.00001 3.14189 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12760 0.00000 0.00002 0.00000 0.00002 3.12762 D3 0.00807 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11309 0.00000 -0.00001 0.00000 -0.00001 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08665 0.00000 0.00001 0.00000 0.00002 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14013 0.00000 -0.00001 0.00000 -0.00001 -3.14014 D12 -3.08130 0.00000 -0.00001 0.00000 -0.00001 -3.08132 D13 0.06784 0.00000 -0.00002 0.00000 -0.00003 0.06781 D14 -1.58258 0.00000 -0.00002 0.00000 -0.00002 -1.58260 D15 2.55898 0.00000 -0.00001 0.00000 -0.00001 2.55896 D16 0.51528 0.00000 -0.00001 0.00000 -0.00001 0.51526 D17 1.48600 0.00000 0.00000 0.00000 0.00000 1.48600 D18 -0.65563 0.00000 0.00000 0.00000 0.00001 -0.65563 D19 -2.69933 0.00000 0.00000 0.00000 0.00001 -2.69932 D20 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00001 0.00000 0.00001 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 -0.00001 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00001 0.00000 0.00001 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13582 0.00000 -0.00002 0.00000 -0.00002 -3.13583 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95273 0.00000 -0.00001 0.00000 -0.00001 0.95272 D31 3.07486 0.00000 -0.00001 0.00000 -0.00001 3.07485 D32 -1.09202 0.00000 -0.00001 0.00000 -0.00001 -1.09203 D33 3.07682 0.00000 -0.00002 0.00000 -0.00001 3.07681 D34 -1.08423 0.00000 -0.00002 0.00000 -0.00001 -1.08425 D35 1.03208 0.00000 -0.00001 0.00000 -0.00001 1.03207 D36 -1.11122 0.00000 -0.00001 0.00000 -0.00001 -1.11123 D37 1.01092 0.00000 -0.00001 0.00000 -0.00001 1.01091 D38 3.12722 0.00000 -0.00001 0.00000 -0.00001 3.12722 D39 -1.04234 0.00000 0.00001 0.00000 0.00001 -1.04233 D40 1.08945 0.00000 0.00001 0.00000 0.00001 1.08946 D41 -3.13061 0.00000 0.00001 0.00000 0.00001 -3.13060 D42 3.12828 0.00000 0.00001 0.00000 0.00001 3.12829 D43 -1.02311 0.00000 0.00001 0.00000 0.00001 -1.02310 D44 1.04002 0.00000 0.00001 0.00000 0.00001 1.04003 D45 1.02372 0.00000 0.00001 0.00000 0.00001 1.02373 D46 -3.12768 0.00000 0.00001 0.00000 0.00001 -3.12767 D47 -1.06455 0.00000 0.00001 0.00000 0.00001 -1.06454 D48 -0.02879 0.00000 -0.00001 0.00000 -0.00001 -0.02879 D49 -3.13849 0.00000 -0.00001 0.00000 -0.00001 -3.13850 D50 2.04345 0.00000 -0.00001 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 -0.00001 0.00000 -0.00001 -1.06626 D52 -2.13104 0.00000 -0.00001 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 -0.00001 0.00000 -0.00001 1.04244 D54 1.00706 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36971 0.00000 -0.00003 0.00000 -0.00003 2.36968 D64 -0.78749 0.00000 -0.00001 0.00000 -0.00001 -0.78750 D65 -1.76453 0.00000 -0.00003 0.00000 -0.00003 -1.76456 D66 1.36145 0.00000 -0.00001 0.00000 -0.00001 1.36144 D67 0.30968 0.00000 -0.00003 0.00000 -0.00003 0.30965 D68 -2.84752 0.00000 -0.00001 0.00000 -0.00001 -2.84753 D69 -0.01466 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13763 0.00000 0.00001 0.00000 0.00001 3.13764 D71 3.10444 0.00000 0.00001 0.00000 0.00001 3.10445 D72 -0.02645 0.00000 0.00001 0.00000 0.00001 -0.02644 D73 2.83196 0.00000 0.00000 0.00000 0.00001 2.83196 D74 -0.30742 0.00000 0.00000 0.00001 0.00001 -0.30741 D75 -0.32083 0.00000 0.00000 0.00000 0.00001 -0.32082 D76 2.82298 0.00000 0.00000 0.00001 0.00001 2.82299 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00000 0.00000 0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00001 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D94 0.00319 0.00000 -0.00001 0.00000 -0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00175 0.00000 0.00000 0.00000 0.00001 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 -0.00001 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13177 0.00000 -0.00001 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 -0.00001 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.148593D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927707 6.677280 2 9 0 -2.006965 10.812351 2.835637 3 9 0 2.412118 9.469360 -0.000038 4 8 0 1.072978 8.393429 4.471293 5 7 0 1.117232 11.169753 5.084406 6 7 0 2.151822 10.906612 5.914619 7 7 0 2.699538 12.550990 4.462272 8 7 0 -0.511401 7.358185 6.486238 9 7 0 3.789827 4.281854 11.978537 10 6 0 3.071508 11.759437 5.503021 11 6 0 1.463941 12.145414 4.227272 12 6 0 -0.104888 10.396160 5.145335 13 6 0 -0.064482 9.169030 4.193469 14 6 0 -1.365210 8.319474 4.372190 15 6 0 -1.373800 7.104277 3.433555 16 6 0 -1.499405 7.859327 5.800385 17 6 0 -2.209271 7.235657 8.040558 18 6 0 -0.890958 7.007090 7.765339 19 6 0 2.997866 4.744206 11.268393 20 6 0 0.109676 6.428947 8.681393 21 6 0 -0.108393 6.398422 10.064221 22 6 0 0.832834 5.843571 10.916350 23 6 0 2.017515 5.316132 10.389594 24 6 0 2.251274 5.348880 9.010504 25 6 0 1.300584 5.902558 8.167321 26 6 0 0.062493 9.652372 2.751388 27 6 0 1.188024 9.325419 1.997187 28 6 0 1.313325 9.799623 0.701615 29 6 0 0.353028 10.600212 0.105824 30 6 0 -0.775519 10.932547 0.846859 31 6 0 -0.899211 10.457736 2.141298 32 1 0 4.042620 11.816781 5.974045 33 1 0 0.794394 12.524826 3.468864 34 1 0 0.904580 7.946446 5.320444 35 1 0 -2.219798 8.957081 4.135877 36 1 0 -2.757788 7.022039 8.945776 37 1 0 -1.011563 6.825542 10.485848 38 1 0 0.658252 5.825412 11.985905 39 1 0 3.169982 4.940379 8.605390 40 1 0 1.475392 5.924222 7.098166 41 1 0 1.961316 8.705383 2.430208 42 1 0 0.485544 10.953731 -0.909411 43 1 0 -1.558830 11.555823 0.432524 44 1 0 -0.946234 11.045170 4.900744 45 1 0 -0.210256 10.061469 6.177645 46 1 0 -0.494645 6.482332 3.614678 47 1 0 -2.270424 6.502946 3.599960 48 1 0 -1.365075 7.426692 2.389984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904231 0.000000 3 F 8.727977 5.419683 0.000000 4 O 4.649164 4.244126 4.789961 0.000000 5 N 5.471871 3.865916 5.515400 2.843561 0.000000 6 N 5.993646 5.175377 6.092341 3.092439 1.352358 7 N 7.660611 5.274464 5.430586 4.464424 2.190561 8 N 2.553183 5.243555 7.421307 2.764415 4.375571 9 N 9.348855 12.642896 13.126102 8.980257 10.105194 10 C 7.268989 5.814017 5.996908 4.048282 2.083785 11 C 6.607202 3.969999 5.092195 3.780183 1.344173 12 C 4.096435 3.020896 5.802511 2.419221 1.447666 13 C 4.035578 2.883999 4.879471 1.404478 2.488596 14 C 2.848917 2.997880 5.891249 2.441322 3.846279 15 C 3.717701 3.808966 5.631728 2.953903 5.045656 16 C 1.733256 4.215175 7.178936 2.944301 4.279992 17 C 1.718009 6.318614 9.539279 4.985303 5.939829 18 C 2.539609 6.326725 8.790572 4.077955 5.343031 19 C 8.191605 11.531786 12.233058 7.951263 9.114062 20 C 3.986074 7.607053 9.482225 4.744690 6.035621 21 C 4.704310 8.679850 10.820025 6.054464 7.004735 22 C 6.078623 9.902079 11.610685 6.935287 7.903206 23 C 6.760619 10.171880 11.195958 6.737076 7.951126 24 C 6.292515 9.279607 9.909293 5.591252 7.112162 25 C 4.975494 7.966982 8.981277 4.462832 6.105843 26 C 5.265224 2.373880 3.622785 2.358833 2.976221 27 C 6.429392 3.622419 2.346920 2.646326 3.596874 28 C 7.599756 4.074800 1.344893 4.030586 4.596147 29 C 7.843572 3.614754 2.351570 4.944243 5.068991 30 C 6.923850 2.342252 3.608209 4.795892 4.647104 31 C 5.599978 1.354613 4.065354 3.685075 3.637980 32 H 8.069580 6.888829 6.622582 4.774554 3.125379 33 H 6.765435 3.343824 4.897569 4.260389 2.133173 34 H 4.126958 4.781712 5.735806 0.974274 3.238926 35 H 2.848867 2.275511 6.230799 3.357467 4.114777 36 H 2.453893 7.229385 10.618140 6.047849 6.865092 37 H 4.432347 8.683963 11.343067 6.555796 7.251173 38 H 6.777325 10.756410 12.649792 7.952113 8.740900 39 H 7.114983 9.724757 9.753944 5.780289 7.444206 40 H 4.914959 7.361370 7.989365 3.627586 5.630195 41 H 6.571663 4.511202 2.587079 2.247774 3.718920 42 H 8.877744 4.500886 2.596537 5.987671 6.030882 43 H 7.363205 2.555098 4.506536 5.765311 5.380555 44 H 4.130803 2.333243 6.146492 3.360561 2.075366 45 H 3.541996 3.867946 6.737299 2.709370 2.045896 46 H 4.208321 4.652213 5.517045 2.616014 5.170122 47 H 3.467251 4.384584 6.609523 3.938463 5.954736 48 H 4.613217 3.474668 4.914456 3.348213 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473347 6.432090 0.000000 9 N 9.129161 11.227714 7.624285 0.000000 10 C 1.320055 1.359439 5.759771 9.917789 0.000000 11 C 2.203396 1.321520 5.649996 11.283946 2.088249 12 C 2.438258 3.602037 3.345529 9.962238 3.475048 13 C 3.300539 4.376038 2.955619 9.967320 4.273121 14 C 4.630539 5.868221 2.474321 10.036598 5.726831 15 C 5.748343 6.878737 3.182306 10.375251 6.761210 16 C 4.757148 6.436875 1.302954 8.885035 6.016022 17 C 6.083968 8.071759 2.305144 7.760270 7.402047 18 C 5.281093 7.384898 1.379649 6.862047 6.588172 19 C 8.206944 10.361378 6.482040 1.159860 9.080661 20 C 5.645784 7.873231 2.463316 5.387456 6.876672 21 C 6.530815 8.781822 3.726329 4.831208 7.723781 22 C 7.238192 9.493638 4.871029 3.508704 8.325459 23 C 7.162186 9.377711 5.079526 2.595295 8.155101 24 C 6.362608 8.529814 4.247540 3.509260 7.353262 25 C 5.553362 7.738611 2.868480 4.832016 6.673657 26 C 3.993050 4.275876 4.420605 11.308216 4.589703 27 C 4.333054 4.331931 5.187449 11.481911 4.665064 28 C 5.394805 4.861497 6.538509 12.796398 5.475909 29 C 6.088649 5.318862 7.208860 13.881446 6.153347 30 C 5.852537 5.269401 6.681947 13.747303 6.096163 31 C 4.873218 4.766511 5.351273 12.525968 5.363042 32 H 2.099298 2.151369 6.393787 9.638099 1.080838 33 H 3.231555 2.148748 6.124037 12.220219 3.147835 34 H 3.266686 5.015990 1.926169 8.129212 4.389511 35 H 5.106433 6.101031 3.316517 10.930720 6.141677 36 H 6.955724 8.969588 3.347922 7.718647 8.262941 37 H 6.896251 9.101455 4.065803 5.634875 8.114392 38 H 8.056665 10.295887 5.827849 3.491331 9.113959 39 H 6.623657 8.678026 4.887655 3.492275 7.492259 40 H 5.165515 7.236056 2.525480 5.645530 6.256341 41 H 4.125873 4.411683 4.937677 10.680901 4.472354 42 H 7.024678 6.025611 8.283566 14.883932 6.961010 43 H 6.651600 5.946674 7.440748 14.657052 6.869602 44 H 3.262682 3.968803 4.036920 10.875103 4.124944 45 H 2.522472 4.196084 2.737455 9.113450 3.756087 46 H 5.645155 6.910125 3.002209 9.651577 6.643126 47 H 6.656289 7.875464 3.486574 10.576410 7.732307 48 H 6.074658 6.861041 4.184824 11.331521 6.938800 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346054 1.553554 0.000000 14 C 4.760558 2.549272 1.563835 0.000000 15 C 5.839163 3.921329 2.560271 1.535517 0.000000 16 C 5.443036 2.968044 2.521211 1.506481 2.487521 17 C 7.220759 4.774885 4.810213 3.917145 4.683988 18 C 6.668271 4.355240 4.256208 3.668886 4.359694 19 C 10.329966 8.891766 8.888847 8.909354 9.277181 20 C 7.372328 5.318695 5.261164 4.931390 5.495140 21 C 8.340871 6.338562 6.491836 6.137528 6.787136 22 C 9.211693 7.410129 7.553873 7.333998 7.902584 23 C 9.215191 7.603521 7.587589 7.528084 7.942604 24 C 8.348178 6.779828 6.569635 6.589184 6.879313 25 C 7.384032 5.594659 5.322100 5.229815 5.568213 26 C 3.218314 2.512413 1.526217 2.538100 3.003511 27 C 3.605798 3.567764 2.533156 3.629265 3.682332 28 C 4.237414 4.702534 3.806447 4.778965 4.684979 29 C 4.539616 5.064385 4.351027 5.133808 5.126138 30 C 4.232425 4.383418 3.849073 4.427623 4.658818 31 C 3.575476 3.107890 2.562995 3.125092 3.625032 32 H 3.131900 4.461698 5.200896 6.636394 7.615733 33 H 1.080477 2.854905 3.538939 4.812990 5.838207 34 H 4.374842 2.655332 1.924543 2.488028 3.075811 35 H 4.872756 2.750054 2.166477 1.092111 2.154495 36 H 8.144707 5.732881 5.869233 4.953817 5.683904 37 H 8.578982 6.487870 6.781072 6.303469 7.067089 38 H 10.039320 8.262416 8.510240 8.263377 8.882985 39 H 8.601803 7.243087 6.914355 7.064434 7.216390 40 H 6.851670 5.129236 4.619227 4.608383 4.789550 41 H 3.912880 3.807866 2.725421 3.871175 3.833178 42 H 5.363104 6.108964 5.433881 6.185460 6.093998 43 H 4.887216 5.066493 4.698358 5.102197 5.371842 44 H 2.733687 1.090367 2.190348 2.807905 4.226830 45 H 3.309036 1.090314 2.180517 2.761907 4.198672 46 H 6.023440 4.220530 2.781796 2.169516 1.092033 47 H 6.795326 4.715384 3.510903 2.171526 1.092348 48 H 5.800456 4.242377 2.824861 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734891 6.613661 5.702191 0.000000 20 C 3.596572 2.537511 1.474676 4.227596 0.000000 21 C 4.716934 3.034776 2.503547 3.719583 1.400250 22 C 5.972915 4.411630 3.775461 2.453549 2.420880 23 C 6.316440 5.202717 4.266763 1.435435 2.792161 24 C 5.538484 4.939350 3.764799 2.453791 2.421013 25 C 4.155872 3.756634 2.486852 3.720106 1.399863 26 C 3.866642 6.243136 5.748590 10.258942 6.749641 27 C 4.882214 7.240929 6.555028 10.498490 7.364169 28 C 6.137886 8.534793 7.909064 11.834345 8.745689 29 C 6.585741 8.991419 8.551386 12.879865 9.539342 30 C 5.874190 8.214131 7.955369 12.694186 9.079972 31 C 4.527790 6.848309 6.598247 11.451441 7.747376 32 H 6.812168 8.021428 7.119132 8.896232 7.199065 33 H 5.697753 7.609054 7.193436 11.235034 8.049785 34 H 2.452973 4.195272 3.175509 7.072078 3.772353 35 H 2.120051 4.267312 4.329120 9.790052 5.699090 36 H 3.489708 1.079779 2.208781 6.611401 2.940069 37 H 4.822890 2.753568 2.729226 4.584742 2.161139 38 H 6.859515 5.077128 4.648612 2.675374 3.403673 39 H 6.179926 5.875686 4.633380 2.675760 3.403981 40 H 3.778661 4.023021 2.686509 4.593600 2.150938 41 H 4.904131 7.143523 6.283573 9.740579 6.905653 42 H 7.650930 10.059228 9.629227 13.898521 10.611242 43 H 6.517787 8.773204 8.654895 13.585937 9.854573 44 H 3.356329 5.095693 4.951267 9.788004 6.059518 45 H 2.579468 3.930868 3.509039 8.030009 4.423384 46 H 2.771818 4.805815 4.202430 8.590580 5.102906 47 H 2.697427 4.501058 4.416726 9.468522 5.611712 48 H 3.440357 5.716481 5.412513 10.249738 6.538517 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005931 9.042511 8.998182 7.904893 6.702709 27 C 8.679001 9.581279 9.337823 8.132034 7.056855 28 C 10.062199 10.964581 10.698342 9.472407 8.421641 29 C 10.818393 11.820463 11.681094 10.510621 9.378356 30 C 10.293839 11.396453 11.419674 10.343303 9.121412 31 C 8.937346 10.064395 10.147797 9.122059 7.867764 32 H 7.957328 8.390968 8.115206 7.366325 6.878027 33 H 9.046911 10.005284 10.067661 9.182945 8.135488 34 H 5.091750 5.978411 5.818373 4.709297 3.526898 35 H 6.793382 8.061472 8.385721 7.534692 6.162446 36 H 2.942638 4.261985 5.272405 5.281510 4.281310 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147636 40 H 3.395692 3.872715 3.390748 2.142440 1.083569 41 H 8.239170 9.026520 8.651128 7.392597 6.419257 42 H 11.896395 12.887319 12.719944 11.529826 10.419487 43 H 11.021441 12.176227 12.282803 11.252768 9.998137 44 H 6.996838 8.149186 8.469543 7.717635 6.493471 45 H 5.341701 6.429155 6.724709 6.024344 4.851597 46 H 6.461644 7.448801 7.319185 6.159523 4.928037 47 H 6.817036 7.974619 8.117517 7.145041 5.828666 48 H 7.844139 8.946284 8.938129 7.824741 6.542656 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559820 5.492814 6.270287 7.037695 7.091147 33 H 3.049827 3.543583 3.918378 3.899870 3.445996 34 H 3.196771 3.609148 4.993488 5.876985 5.634935 35 H 2.758458 4.040163 4.998698 5.055753 4.099518 36 H 7.296786 8.316122 9.604953 10.031214 9.209447 37 H 8.304604 9.118385 10.487205 11.129023 10.480139 38 H 10.013833 10.597415 11.981597 12.807350 12.337620 39 H 8.131956 8.174661 9.461981 10.592996 10.567301 40 H 5.898293 6.137646 7.480699 8.486308 8.320381 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162204 1.083386 44 H 2.752662 3.992899 4.928456 4.987718 4.059041 45 H 3.461357 4.469137 5.690058 6.121646 5.430983 46 H 3.332391 3.678423 4.770651 5.476089 5.248250 47 H 4.010170 4.743005 5.666722 5.989915 5.425465 48 H 2.668748 3.205896 3.956667 4.270889 3.875542 31 32 33 34 35 31 C 0.000000 32 H 6.399894 0.000000 33 H 2.983888 4.162719 0.000000 34 H 4.434773 5.025334 4.939844 0.000000 35 H 2.823873 7.125631 4.717951 3.490891 0.000000 36 H 7.845970 8.835513 8.537871 5.235504 5.212385 37 H 9.101482 8.415082 9.218535 5.622226 6.806279 38 H 10.990924 9.137446 10.837005 6.999131 8.928240 39 H 9.422529 7.414201 9.463148 4.995934 8.072185 40 H 7.124748 6.525071 7.563304 2.752364 5.623861 41 H 3.367021 5.154746 4.126580 3.169565 4.522651 42 H 3.386795 7.796128 4.661869 6.930401 6.063037 43 H 2.135603 7.883705 3.961817 6.556505 4.572216 44 H 2.821672 5.161009 2.696192 3.633696 2.562636 45 H 4.113853 4.605380 3.796702 2.539877 3.070301 46 H 4.258916 7.389840 6.180180 2.647848 3.061402 47 H 4.432639 8.586481 6.758205 3.889012 2.512479 48 H 3.076703 7.833361 5.640768 3.742870 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726905 2.457379 0.000000 39 H 6.291870 4.957346 4.303482 0.000000 40 H 4.747492 4.298106 4.956559 2.472106 0.000000 41 H 8.219259 8.790060 10.064967 7.332735 5.455347 42 H 11.095140 12.212093 13.878713 11.571433 9.507736 43 H 9.719474 11.124046 13.085629 11.529159 9.238626 44 H 5.985783 7.000208 8.945376 8.242336 6.075939 45 H 4.836383 5.447379 7.241158 6.598903 4.561313 46 H 5.816675 6.899129 8.475739 6.380777 4.040695 47 H 5.393026 7.007443 8.908438 7.556055 5.157858 48 H 6.714299 8.125846 9.936783 8.085776 5.700232 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475712 5.984668 4.538836 0.000000 45 H 4.538500 7.176812 6.087542 1.771950 0.000000 46 H 3.518050 6.435959 6.082673 4.762078 4.411338 47 H 4.911891 6.909362 6.005880 4.906865 4.853024 48 H 3.563923 5.172118 4.573720 4.424107 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729732 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766602738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342040064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000014 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3646 3467. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3634 726. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000080 0.000001898 0.000001320 2 9 0.000000365 0.000001968 0.000001334 3 9 -0.000001643 -0.000000545 -0.000000648 4 8 -0.000000406 -0.000000352 -0.000000356 5 7 0.000001253 -0.000000548 0.000000039 6 7 0.000001926 -0.000001242 -0.000000277 7 7 0.000002061 -0.000001439 -0.000000382 8 7 -0.000000179 0.000000374 0.000000392 9 7 -0.000000051 -0.000002977 -0.000002046 10 6 0.000002064 -0.000001735 -0.000000784 11 6 0.000002174 -0.000000188 0.000000040 12 6 0.000000852 0.000000201 0.000000538 13 6 0.000000037 0.000000459 0.000000436 14 6 -0.000000648 0.000001215 0.000000563 15 6 -0.000001682 0.000001320 0.000000462 16 6 -0.000000332 0.000001340 0.000000568 17 6 0.000000241 0.000001064 0.000000778 18 6 -0.000000061 0.000000460 0.000000168 19 6 0.000000088 -0.000002778 -0.000001306 20 6 -0.000000062 -0.000000298 -0.000000265 21 6 0.000000433 -0.000000463 -0.000000173 22 6 0.000000292 -0.000000965 -0.000000457 23 6 -0.000000138 -0.000001681 -0.000001156 24 6 -0.000000536 -0.000001712 -0.000001426 25 6 -0.000000648 -0.000000843 -0.000000786 26 6 -0.000000390 0.000000544 0.000000322 27 6 -0.000000798 -0.000000075 -0.000000230 28 6 -0.000001003 0.000000026 -0.000000374 29 6 -0.000000920 0.000000766 0.000000372 30 6 -0.000000283 0.000001354 0.000000753 31 6 -0.000000090 0.000001288 0.000000551 32 1 0.000002271 -0.000002447 -0.000001041 33 1 0.000001667 -0.000000029 0.000000418 34 1 -0.000000492 -0.000000278 -0.000000300 35 1 -0.000000214 0.000001797 0.000001096 36 1 0.000000410 0.000001430 0.000000948 37 1 0.000000941 0.000000101 0.000000296 38 1 0.000000895 -0.000001158 -0.000000517 39 1 -0.000000961 -0.000002228 -0.000001620 40 1 -0.000000983 -0.000000958 -0.000000746 41 1 -0.000001077 -0.000000627 -0.000000591 42 1 -0.000001009 0.000000779 0.000000297 43 1 -0.000000055 0.000001901 0.000001192 44 1 0.000001387 0.000000896 0.000000819 45 1 0.000001207 0.000000212 0.000000424 46 1 -0.000002023 0.000000738 0.000000023 47 1 -0.000002040 0.000001905 0.000000755 48 1 -0.000001924 0.000001530 0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002977 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000595 RMS 0.000000122 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 DE= -1.23D-10 DEPred=-1.15D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00002 0.00188 0.00234 0.00442 Eigenvalues --- 0.00511 0.00678 0.00830 0.00962 0.01091 Eigenvalues --- 0.01422 0.01628 0.01795 0.01897 0.01991 Eigenvalues --- 0.02012 0.02081 0.02132 0.02157 0.02177 Eigenvalues --- 0.02195 0.02235 0.02243 0.02267 0.02286 Eigenvalues --- 0.02307 0.02407 0.02449 0.02482 0.02617 Eigenvalues --- 0.02875 0.02965 0.03717 0.03845 0.04301 Eigenvalues --- 0.04446 0.04682 0.04938 0.05303 0.05438 Eigenvalues --- 0.05499 0.05741 0.05958 0.06563 0.06840 Eigenvalues --- 0.07022 0.07952 0.08532 0.09125 0.11269 Eigenvalues --- 0.12198 0.13003 0.13315 0.14593 0.14928 Eigenvalues --- 0.15319 0.15473 0.15511 0.15806 0.15937 Eigenvalues --- 0.15982 0.16013 0.16066 0.16328 0.17005 Eigenvalues --- 0.18059 0.18259 0.18541 0.19069 0.19472 Eigenvalues --- 0.20400 0.21615 0.22000 0.22346 0.22386 Eigenvalues --- 0.23001 0.23144 0.23623 0.24415 0.24619 Eigenvalues --- 0.24823 0.25049 0.25795 0.26357 0.26775 Eigenvalues --- 0.27904 0.29183 0.29633 0.30603 0.31131 Eigenvalues --- 0.32391 0.32523 0.33509 0.34089 0.34313 Eigenvalues --- 0.34551 0.34754 0.35099 0.35316 0.35476 Eigenvalues --- 0.35515 0.35541 0.35615 0.35687 0.35747 Eigenvalues --- 0.35782 0.35939 0.36115 0.36539 0.37345 Eigenvalues --- 0.38160 0.38682 0.39814 0.41477 0.42047 Eigenvalues --- 0.42816 0.43796 0.44517 0.45441 0.46000 Eigenvalues --- 0.46506 0.46580 0.47107 0.47462 0.48079 Eigenvalues --- 0.48470 0.48844 0.49495 0.50345 0.50865 Eigenvalues --- 0.52633 0.53290 0.53841 0.55821 0.59678 Eigenvalues --- 0.61799 0.64507 1.26709 Eigenvalue 1 is 3.52D-07 Eigenvector: D64 D66 D68 D63 D60 1 0.29184 0.27561 0.25161 0.18492 0.17915 D62 D65 D61 D54 D74 1 0.17567 0.16869 0.16716 0.16302 0.16030 Eigenvalue 2 is 1.50D-05 Eigenvector: D38 D36 D15 D16 D37 1 -0.28537 -0.27661 0.27638 0.26390 -0.24668 D35 D14 D33 D32 D34 1 -0.22582 0.21973 -0.21706 -0.19222 -0.18713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 109 108 107 106 105 RFO step: Lambda=-9.52798389D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.54550 0.48825 -0.99796 -0.05828 0.02249 Iteration 1 RMS(Cart)= 0.00028484 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 3.27538 0.00000 0.00000 -0.00003 -0.00003 3.27535 R2 3.24657 0.00000 0.00000 -0.00001 -0.00001 3.24655 R3 2.55985 0.00000 0.00000 -0.00001 -0.00001 2.55984 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00001 0.00001 2.65409 R6 1.84111 0.00000 0.00000 0.00001 0.00001 1.84112 R7 2.55559 0.00000 0.00000 -0.00001 -0.00001 2.55557 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00002 0.00002 2.73571 R10 2.49454 0.00000 0.00000 0.00000 -0.00001 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49731 0.00000 0.00000 0.00001 0.00001 2.49732 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00004 0.00004 2.93583 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00002 0.00002 2.95524 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 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58137 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00001 0.00001 2.78674 R32 2.71258 0.00000 0.00000 -0.00003 -0.00003 2.71255 R33 2.64609 0.00000 0.00000 0.00002 0.00002 2.64611 R34 2.64536 0.00000 0.00000 0.00001 0.00002 2.64537 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R40 2.61939 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 2.04765 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 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 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00001 0.00001 1.56334 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 -0.00001 -0.00001 2.25551 A6 1.78838 0.00000 0.00000 -0.00001 -0.00001 1.78837 A7 1.78572 0.00000 0.00000 -0.00001 -0.00001 1.78571 A8 1.95766 0.00000 0.00000 -0.00003 -0.00002 1.95764 A9 2.00893 0.00000 0.00000 0.00001 0.00001 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15146 0.00000 0.00000 -0.00001 -0.00001 2.15146 A12 1.92894 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 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00001 0.00001 1.90064 A17 1.86029 0.00000 0.00000 -0.00001 -0.00001 1.86028 A18 1.93134 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91787 0.00000 0.00000 0.00002 0.00002 1.91789 A20 1.89709 0.00000 0.00000 -0.00001 -0.00001 1.89708 A21 1.91353 0.00000 0.00000 0.00001 0.00001 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00003 0.00003 1.86967 A24 1.91500 0.00000 0.00000 -0.00003 -0.00003 1.91498 A25 1.90809 0.00000 0.00000 -0.00004 -0.00004 1.90806 A26 1.92754 0.00000 0.00000 0.00003 0.00003 1.92757 A27 1.94413 0.00000 0.00000 -0.00001 -0.00001 1.94412 A28 1.92663 0.00000 0.00000 0.00001 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00002 0.00002 1.88492 A30 1.91483 0.00000 0.00000 0.00001 0.00001 1.91484 A31 1.90222 0.00000 0.00000 -0.00001 -0.00001 1.90221 A32 1.88995 0.00000 0.00000 -0.00001 -0.00001 1.88993 A33 1.92286 0.00000 0.00000 -0.00002 -0.00001 1.92284 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00001 0.00001 1.92878 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89668 0.00000 0.00000 0.00001 0.00001 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00002 0.00002 1.98479 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 -0.00002 -0.00002 2.15190 A42 1.92595 0.00000 0.00000 -0.00002 -0.00002 1.92593 A43 2.10973 0.00000 0.00000 0.00001 0.00001 2.10974 A44 2.24729 0.00000 0.00000 0.00001 0.00001 2.24730 A45 1.99295 0.00000 0.00000 0.00002 0.00002 1.99296 A46 2.08175 0.00000 0.00000 -0.00002 -0.00001 2.08174 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 -0.00001 -0.00001 2.11335 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07939 0.00000 0.00000 0.00002 0.00002 2.07941 A51 2.10630 0.00000 0.00000 -0.00002 -0.00002 2.10629 A52 2.10029 0.00000 0.00000 0.00001 0.00001 2.10030 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07646 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 -0.00002 -0.00002 2.09919 A56 2.09600 0.00000 0.00000 0.00002 0.00002 2.09602 A57 2.09185 0.00000 0.00000 -0.00002 -0.00002 2.09183 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00002 0.00002 2.09850 A60 2.08788 0.00000 0.00000 -0.00001 -0.00001 2.08787 A61 2.09572 0.00000 0.00000 0.00002 0.00002 2.09575 A62 2.09958 0.00000 0.00000 -0.00002 -0.00002 2.09956 A63 2.10633 0.00000 0.00000 -0.00001 -0.00001 2.10632 A64 2.08526 0.00000 0.00000 0.00001 0.00001 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 -0.00001 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00001 0.00001 2.13977 A68 2.04377 0.00000 0.00000 -0.00001 -0.00001 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00001 0.00001 2.10256 A77 2.11863 0.00000 0.00000 -0.00001 -0.00001 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 -0.00002 -0.00001 2.11826 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08329 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00007 -0.00007 3.14143 A85 3.14189 0.00000 -0.00001 -0.00008 -0.00009 3.14180 D1 0.00026 0.00000 -0.00001 0.00003 0.00002 0.00028 D2 3.12762 0.00000 -0.00001 0.00009 0.00008 3.12770 D3 0.00807 0.00000 0.00001 -0.00003 -0.00002 0.00804 D4 -3.11310 0.00000 0.00001 -0.00004 -0.00003 -3.11313 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00003 0.00003 -0.84892 D7 -2.94999 0.00000 0.00000 -0.00002 -0.00002 -2.95001 D8 0.00508 0.00000 0.00000 0.00003 0.00002 0.00510 D9 3.08667 0.00000 0.00000 0.00005 0.00005 3.08672 D10 -0.00608 0.00000 0.00000 -0.00005 -0.00005 -0.00614 D11 -3.14014 0.00000 0.00000 -0.00001 -0.00001 -3.14015 D12 -3.08132 0.00000 0.00000 -0.00008 -0.00008 -3.08139 D13 0.06781 0.00000 0.00001 -0.00004 -0.00003 0.06778 D14 -1.58260 0.00000 0.00000 0.00002 0.00003 -1.58257 D15 2.55896 0.00000 0.00000 0.00003 0.00003 2.55899 D16 0.51526 0.00000 0.00000 0.00004 0.00004 0.51530 D17 1.48600 0.00000 0.00000 0.00005 0.00005 1.48605 D18 -0.65563 0.00000 0.00000 0.00006 0.00006 -0.65557 D19 -2.69932 0.00000 0.00000 0.00007 0.00007 -2.69926 D20 -0.00262 0.00000 0.00000 0.00001 0.00001 -0.00261 D21 3.13199 0.00000 0.00000 -0.00002 -0.00002 3.13198 D22 -0.00085 0.00000 0.00000 -0.00003 -0.00004 -0.00089 D23 -3.13534 0.00000 0.00000 -0.00001 -0.00001 -3.13535 D24 0.00412 0.00000 0.00000 0.00005 0.00005 0.00417 D25 3.13783 0.00000 0.00000 0.00001 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 -0.00002 -0.00001 -0.00854 D27 -3.13583 0.00000 0.00001 -0.00008 -0.00008 -3.13591 D28 0.01515 0.00000 0.00000 -0.00001 -0.00001 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00001 -0.00010 -0.00010 0.95262 D31 3.07485 0.00000 0.00001 -0.00011 -0.00011 3.07474 D32 -1.09203 0.00000 0.00000 -0.00012 -0.00012 -1.09214 D33 3.07681 0.00000 0.00001 -0.00010 -0.00009 3.07672 D34 -1.08425 0.00000 0.00001 -0.00011 -0.00010 -1.08435 D35 1.03207 0.00000 0.00001 -0.00012 -0.00011 1.03196 D36 -1.11123 0.00000 0.00001 -0.00010 -0.00009 -1.11132 D37 1.01091 0.00000 0.00001 -0.00011 -0.00011 1.01080 D38 3.12722 0.00000 0.00000 -0.00012 -0.00011 3.12710 D39 -1.04233 0.00000 -0.00001 -0.00001 -0.00002 -1.04235 D40 1.08946 0.00000 -0.00001 -0.00001 -0.00001 1.08945 D41 -3.13060 0.00000 -0.00001 0.00000 -0.00001 -3.13061 D42 3.12829 0.00000 0.00000 -0.00001 -0.00001 3.12828 D43 -1.02310 0.00000 0.00000 0.00000 -0.00001 -1.02311 D44 1.04003 0.00000 -0.00001 0.00000 -0.00001 1.04002 D45 1.02373 0.00000 -0.00001 0.00004 0.00004 1.02376 D46 -3.12767 0.00000 -0.00001 0.00005 0.00004 -3.12763 D47 -1.06454 0.00000 -0.00001 0.00005 0.00004 -1.06450 D48 -0.02879 0.00000 0.00000 0.00005 0.00005 -0.02874 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00006 0.00006 2.04351 D51 -1.06626 0.00000 0.00000 0.00001 0.00001 -1.06625 D52 -2.13104 0.00000 0.00000 0.00002 0.00002 -2.13102 D53 1.04244 0.00000 0.00000 -0.00004 -0.00003 1.04240 D54 1.00705 0.00000 -0.00001 0.00013 0.00012 1.00718 D55 3.10352 0.00000 -0.00001 0.00013 0.00012 3.10364 D56 -1.08916 0.00000 -0.00001 0.00013 0.00012 -1.08904 D57 -1.13154 0.00000 -0.00001 0.00013 0.00012 -1.13142 D58 0.96493 0.00000 -0.00001 0.00012 0.00011 0.96504 D59 3.05543 0.00000 -0.00001 0.00012 0.00012 3.05555 D60 3.08502 0.00000 -0.00001 0.00015 0.00014 3.08516 D61 -1.10170 0.00000 -0.00001 0.00014 0.00013 -1.10157 D62 0.98880 0.00000 -0.00001 0.00014 0.00014 0.98894 D63 2.36968 0.00000 0.00001 0.00014 0.00015 2.36984 D64 -0.78750 0.00000 0.00000 0.00022 0.00022 -0.78728 D65 -1.76456 0.00000 0.00001 0.00014 0.00015 -1.76441 D66 1.36144 0.00000 0.00000 0.00021 0.00022 1.36166 D67 0.30965 0.00000 0.00001 0.00012 0.00013 0.30978 D68 -2.84753 0.00000 0.00000 0.00019 0.00020 -2.84733 D69 -0.01466 0.00000 0.00000 0.00003 0.00002 -0.01464 D70 3.13764 0.00000 0.00000 0.00002 0.00001 3.13765 D71 3.10445 0.00000 0.00000 0.00003 0.00003 3.10448 D72 -0.02644 0.00000 -0.00001 0.00003 0.00002 -0.02642 D73 2.83196 0.00000 0.00000 0.00008 0.00008 2.83205 D74 -0.30741 0.00000 0.00000 0.00010 0.00010 -0.30731 D75 -0.32082 0.00000 0.00000 0.00009 0.00009 -0.32073 D76 2.82299 0.00000 0.00000 0.00011 0.00011 2.82310 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00002 0.00002 -0.02751 D79 -0.01120 0.00000 0.00000 -0.00002 -0.00002 -0.01122 D80 3.11186 0.00000 0.00000 0.00001 0.00001 3.11186 D81 -3.13624 0.00000 0.00000 -0.00001 -0.00001 -3.13625 D82 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00115 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00002 0.00002 -3.14055 D85 0.00728 0.00000 0.00000 0.00002 0.00002 0.00730 D86 3.13921 0.00000 0.00000 0.00003 0.00003 3.13924 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00001 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 -0.00001 0.00039 D91 0.00602 0.00000 0.00000 -0.00001 -0.00001 0.00601 D92 -3.13155 0.00000 0.00000 -0.00002 -0.00001 -3.13157 D93 -3.14158 0.00000 0.00000 -0.00002 -0.00001 3.14159 D94 0.00318 0.00000 0.00000 -0.00002 -0.00002 0.00316 D95 -0.00401 0.00000 0.00000 -0.00001 -0.00001 -0.00402 D96 3.14075 0.00000 0.00000 -0.00002 -0.00002 3.14074 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13507 0.00000 0.00000 -0.00001 -0.00001 -3.13508 D99 3.13840 0.00000 0.00000 0.00002 0.00002 3.13842 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 -0.00001 -0.00001 -3.10967 D102 0.02721 0.00000 0.00000 0.00003 0.00003 0.02724 D103 0.00176 0.00000 0.00000 0.00004 0.00004 0.00180 D104 3.13862 0.00000 0.00000 0.00008 0.00008 3.13870 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 -0.00005 -0.00005 -3.13285 D108 -0.00194 0.00000 0.00000 -0.00005 -0.00005 -0.00198 D109 3.13917 0.00000 0.00000 0.00001 0.00001 3.13918 D110 -0.00044 0.00000 0.00000 -0.00001 -0.00001 -0.00044 D111 0.00234 0.00000 0.00000 -0.00003 -0.00003 0.00231 D112 -3.13727 0.00000 0.00000 -0.00004 -0.00005 -3.13731 D113 -3.14042 0.00000 0.00000 -0.00004 -0.00004 -3.14046 D114 0.00063 0.00000 0.00000 0.00002 0.00001 0.00064 D115 -0.00083 0.00000 0.00000 -0.00002 -0.00002 -0.00085 D116 3.14022 0.00000 0.00000 0.00003 0.00003 3.14025 D117 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D118 3.14116 0.00000 0.00000 0.00005 0.00005 3.14121 D119 -3.14036 0.00000 0.00000 -0.00004 -0.00004 -3.14040 D120 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00011 D121 3.13176 0.00000 0.00001 0.00002 0.00003 3.13179 D122 0.00071 0.00000 0.00000 0.00002 0.00002 0.00074 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -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 0.001355 0.000006 NO RMS Displacement 0.000285 0.000004 NO Predicted change in Energy=-1.326052D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993026 7.927430 6.677147 2 9 0 -2.006940 10.812445 2.835715 3 9 0 2.411979 9.469352 -0.000162 4 8 0 1.072889 8.393194 4.471175 5 7 0 1.117352 11.169443 5.084568 6 7 0 2.151853 10.906116 5.914821 7 7 0 2.699806 12.550632 4.462712 8 7 0 -0.511452 7.358175 6.486149 9 7 0 3.790014 4.282571 11.978611 10 6 0 3.071632 11.758915 5.503385 11 6 0 1.464204 12.145155 4.227549 12 6 0 -0.104868 10.395979 5.145351 13 6 0 -0.064528 9.168888 4.193402 14 6 0 -1.365319 8.319408 4.372116 15 6 0 -1.374009 7.104266 3.433410 16 6 0 -1.499513 7.859198 5.800287 17 6 0 -2.209344 7.235521 8.040465 18 6 0 -0.891001 7.007077 7.765254 19 6 0 2.998024 4.744725 11.268370 20 6 0 0.109690 6.429059 8.681331 21 6 0 -0.108438 6.398460 10.064158 22 6 0 0.832846 5.843727 10.916292 23 6 0 2.017634 5.316515 10.389553 24 6 0 2.251460 5.349352 9.010481 25 6 0 1.300713 5.902890 8.167278 26 6 0 0.062450 9.652363 2.751355 27 6 0 1.187929 9.325369 1.997090 28 6 0 1.313242 9.799672 0.701555 29 6 0 0.353002 10.600401 0.105855 30 6 0 -0.775504 10.932752 0.846941 31 6 0 -0.899212 10.457833 2.141341 32 1 0 4.042708 11.816135 5.974494 33 1 0 0.794740 12.524700 3.469134 34 1 0 0.904466 7.946162 5.320304 35 1 0 -2.219884 8.957066 4.135861 36 1 0 -2.757847 7.021894 8.945692 37 1 0 -1.011702 6.825407 10.485760 38 1 0 0.658203 5.825489 11.985835 39 1 0 3.170257 4.941039 8.605378 40 1 0 1.475568 5.924634 7.098128 41 1 0 1.961160 8.705191 2.430018 42 1 0 0.485504 10.953977 -0.909362 43 1 0 -1.558783 11.556101 0.432653 44 1 0 -0.946125 11.045090 4.900732 45 1 0 -0.210352 10.061255 6.177637 46 1 0 -0.494949 6.482199 3.614572 47 1 0 -2.270724 6.503048 3.599718 48 1 0 -1.365166 7.426732 2.389851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904312 0.000000 3 F 8.728004 5.419681 0.000000 4 O 4.649184 4.244156 4.790003 0.000000 5 N 5.471943 3.866004 5.515509 2.843552 0.000000 6 N 5.993621 5.175445 6.092535 3.092419 1.352351 7 N 7.660682 5.274645 5.430873 4.464440 2.190559 8 N 2.553182 5.243486 7.421304 2.764331 4.375295 9 N 9.348805 12.642646 13.126030 8.980066 10.104453 10 C 7.268979 5.814135 5.997188 4.048272 2.083769 11 C 6.607316 3.970159 5.092321 3.780171 1.344173 12 C 4.096533 3.020885 5.802539 2.419251 1.447675 13 C 4.035630 2.884018 4.879481 1.404484 2.488622 14 C 2.848903 2.997906 5.891278 2.441335 3.846289 15 C 3.717613 3.808993 5.631763 2.953913 5.045678 16 C 1.733239 4.215192 7.178968 2.944307 4.279949 17 C 1.718002 6.318605 9.539303 4.985288 5.939695 18 C 2.539594 6.326650 8.790572 4.077884 5.342739 19 C 8.191558 11.531547 12.232962 7.951058 9.113361 20 C 3.986066 7.606933 9.482206 4.744575 6.035174 21 C 4.704300 8.679744 10.820046 6.054416 7.004367 22 C 6.078607 9.901932 11.610675 6.935195 7.902734 23 C 6.760588 10.171672 11.195880 6.736891 7.950481 24 C 6.292501 9.279391 9.909180 5.591002 7.111432 25 C 4.975485 7.966798 8.981182 4.462588 6.105187 26 C 5.265280 2.373875 3.622792 2.358871 2.976278 27 C 6.429429 3.622413 2.346921 2.646372 3.596959 28 C 7.599798 4.074795 1.344894 4.030631 4.596243 29 C 7.843631 3.614750 2.351574 4.944291 5.069084 30 C 6.923920 2.342249 3.608209 4.795935 4.647193 31 C 5.600047 1.354609 4.065355 3.685111 3.638062 32 H 8.069529 6.888946 6.622928 4.774549 3.125362 33 H 6.765604 3.344016 4.897614 4.260375 2.133173 34 H 4.126962 4.781741 5.735857 0.974281 3.238894 35 H 2.848865 2.275556 6.230833 3.357491 4.114827 36 H 2.453895 7.229382 10.618166 6.047835 6.864955 37 H 4.432339 8.683902 11.343129 6.555815 7.250958 38 H 6.777300 10.756274 12.649806 7.952056 8.740490 39 H 7.114960 9.724494 9.753764 5.779962 7.443356 40 H 4.914952 7.361163 7.989218 3.627233 5.629455 41 H 6.571679 4.511200 2.587074 2.247818 3.719030 42 H 8.877796 4.500878 2.596548 5.987721 6.030990 43 H 7.363288 2.555108 4.506529 5.765357 5.380661 44 H 4.131012 2.333185 6.146428 3.360579 2.075378 45 H 3.542032 3.867876 6.737371 2.709456 2.045894 46 H 4.208140 4.652286 5.517211 2.616063 5.170171 47 H 3.467154 4.384539 6.609523 3.938507 5.954753 48 H 4.613191 3.474725 4.914395 3.348144 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 4.472974 6.431803 0.000000 9 N 9.128224 11.226670 7.624244 0.000000 10 C 1.320052 1.359438 5.759412 9.916670 0.000000 11 C 2.203399 1.321525 5.649750 11.283111 2.088245 12 C 2.438260 3.602044 3.345341 9.961792 3.475044 13 C 3.300544 4.376102 2.955523 9.967099 4.273148 14 C 4.630496 5.868280 2.474307 10.036547 5.726823 15 C 5.748319 6.878833 3.182404 10.375431 6.761233 16 C 4.757027 6.436843 1.302956 8.884990 6.015921 17 C 6.083722 8.071585 2.305163 7.760233 7.401795 18 C 5.280679 7.384557 1.379650 6.862012 6.587751 19 C 8.206049 10.360410 6.481989 1.159861 9.079610 20 C 5.645179 7.872681 2.463310 5.387416 6.876030 21 C 6.530304 8.781324 3.726341 4.831154 7.723209 22 C 7.237559 9.492987 4.871021 3.508643 8.324732 23 C 7.161346 9.376846 5.079489 2.595280 8.154144 24 C 6.361656 8.528872 4.247506 3.509269 7.352204 25 C 5.552502 7.737813 2.868447 4.832009 6.672743 26 C 3.993121 4.276021 4.420560 11.308035 4.589815 27 C 4.333189 4.332134 5.187428 11.481787 4.665253 28 C 5.394964 4.861754 6.538498 12.796281 5.476143 29 C 6.088794 5.319125 7.208846 13.881295 6.153570 30 C 5.852652 5.269641 6.681916 13.747107 6.096349 31 C 4.873305 4.766708 5.351224 12.525757 5.363185 32 H 2.099293 2.151361 6.393401 9.636798 1.080836 33 H 3.231556 2.148756 6.123847 12.219475 3.147832 34 H 3.266612 5.015960 1.926071 8.129043 4.389443 35 H 5.106426 6.101140 3.316481 10.930623 6.141711 36 H 6.955466 8.969394 3.347943 7.718612 8.262666 37 H 6.895922 9.101132 4.065830 5.634812 8.114011 38 H 8.056114 10.295294 5.827844 3.491259 9.113305 39 H 6.622567 8.676918 4.887602 3.492332 7.491029 40 H 5.164566 7.235193 2.525432 5.645542 6.255354 41 H 4.126050 4.411900 4.937658 10.680820 4.472578 42 H 7.024847 6.025912 8.283556 14.883793 6.961272 43 H 6.651727 5.946937 7.440720 14.656842 6.869804 44 H 3.262692 3.968795 4.036810 10.874698 4.124937 45 H 2.522474 4.196069 2.737240 9.113036 3.756073 46 H 5.645153 6.910260 3.002259 9.651757 6.643180 47 H 6.656268 7.875545 3.486799 10.576810 7.732325 48 H 6.074615 6.861130 4.184876 11.331635 6.938809 11 12 13 14 15 11 C 0.000000 12 C 2.522690 0.000000 13 C 3.346095 1.553573 0.000000 14 C 4.760613 2.549270 1.563845 0.000000 15 C 5.839236 3.921331 2.560272 1.535517 0.000000 16 C 5.443028 2.968036 2.521220 1.506478 2.487525 17 C 7.220650 4.774829 4.810201 3.917139 4.684012 18 C 6.667998 4.355061 4.256126 3.668866 4.359772 19 C 10.329189 8.891343 8.888623 8.909290 9.277322 20 C 7.371881 5.318425 5.261038 4.931370 5.495266 21 C 8.340486 6.338361 6.491761 6.137518 6.787242 22 C 9.211183 7.409862 7.553755 7.333973 7.902701 23 C 9.214494 7.603132 7.587388 7.528033 7.942747 24 C 8.347404 6.779377 6.569391 6.589139 6.879497 25 C 7.383364 5.594243 5.321871 5.229774 5.568389 26 C 3.218396 2.512405 1.526228 2.538141 3.003567 27 C 3.605893 3.567784 2.533165 3.629295 3.682369 28 C 4.237536 4.702547 3.806460 4.779005 4.685036 29 C 4.539756 5.064381 4.351046 5.133861 5.126222 30 C 4.232579 4.383402 3.849092 4.427675 4.658899 31 C 3.575619 3.107875 2.563012 3.125136 3.625091 32 H 3.131893 4.461694 5.200922 6.636375 7.615750 33 H 1.080477 2.854899 3.538980 4.813077 5.838309 34 H 4.374810 2.655366 1.924555 2.488030 3.075810 35 H 4.872866 2.750061 2.166505 1.092111 2.154486 36 H 8.144592 5.732829 5.869226 4.953814 5.683929 37 H 8.578755 6.487780 6.781062 6.303469 7.067154 38 H 10.038866 8.262196 8.510151 8.263353 8.883081 39 H 8.600889 7.242555 6.914048 7.064370 7.216589 40 H 6.850929 5.128747 4.618929 4.608332 4.789758 41 H 3.912982 3.807922 2.725426 3.871179 3.833159 42 H 5.363264 6.108965 5.433901 6.185508 6.094073 43 H 4.887399 5.066486 4.698385 5.102252 5.371919 44 H 2.733679 1.090365 2.190358 2.807936 4.226845 45 H 3.309022 1.090313 2.180545 2.761863 4.198650 46 H 6.023545 4.220560 2.781835 2.169505 1.092032 47 H 6.795383 4.715382 3.510906 2.171525 1.092345 48 H 5.800515 4.242353 2.824812 2.173993 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431301 0.000000 18 C 2.226542 1.366001 0.000000 19 C 7.734837 6.613632 5.702155 0.000000 20 C 3.596560 2.537521 1.474681 4.227555 0.000000 21 C 4.716930 3.034767 2.503553 3.719553 1.400259 22 C 5.972899 4.411620 3.775456 2.453520 2.420871 23 C 6.316401 5.202705 4.266743 1.435419 2.792136 24 C 5.538454 4.939367 3.764798 2.453771 2.421009 25 C 4.155846 3.756659 2.486858 3.720078 1.399872 26 C 3.866673 6.243145 5.748547 10.258755 6.749558 27 C 4.882245 7.240947 6.555009 10.498352 7.364122 28 C 6.137924 8.534816 7.909053 11.834212 8.745650 29 C 6.585785 8.991444 8.551369 12.879706 9.539291 30 C 5.874229 8.214146 7.955333 12.693990 9.079895 31 C 4.527820 6.848314 6.598195 11.451232 7.747281 32 H 6.812042 8.021124 7.118662 8.895018 7.198346 33 H 5.697787 7.609008 7.193228 11.234347 8.049418 34 H 2.452970 4.195247 3.175431 7.071894 3.772238 35 H 2.120039 4.267289 4.329074 9.789947 5.699038 36 H 3.489706 1.079781 2.208793 6.611383 2.940087 37 H 4.822897 2.753544 2.729235 4.584716 2.161151 38 H 6.859498 5.077102 4.648601 2.675363 3.403661 39 H 6.179881 5.875703 4.633371 2.675767 3.403974 40 H 3.778629 4.023059 2.686519 4.593580 2.150953 41 H 4.904149 7.143539 6.283562 9.740475 6.905623 42 H 7.650970 10.059250 9.629213 13.898371 10.611197 43 H 6.517830 8.773223 8.654860 13.585732 9.854494 44 H 3.356389 5.095730 4.951169 9.787631 6.059325 45 H 2.579415 3.930759 3.508819 8.029616 4.423093 46 H 2.771755 4.805743 4.202441 8.590710 5.102985 47 H 2.697483 4.501168 4.416941 9.468877 5.612009 48 H 3.440371 5.716523 5.412569 10.249814 6.538599 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407627 1.399689 0.000000 24 C 2.789262 2.426724 1.399140 0.000000 25 C 2.414425 2.789171 2.407554 1.386115 0.000000 26 C 8.005883 9.042422 8.998021 7.904703 6.702542 27 C 8.678995 9.581236 9.337707 8.131880 7.056721 28 C 10.062194 10.964540 10.698232 9.472268 8.421525 29 C 10.818365 11.820395 11.680963 10.510472 9.378236 30 C 10.293778 11.396350 11.419509 10.343126 9.121268 31 C 8.937273 10.064281 10.147617 9.121864 7.867597 32 H 7.956668 8.390128 8.114107 7.365126 6.877013 33 H 9.046595 10.004849 10.067055 9.182276 8.134921 34 H 5.091710 5.978331 5.818202 4.709058 3.526646 35 H 6.793333 8.061407 8.385633 7.534616 6.162379 36 H 2.942618 4.261973 5.272406 5.281548 4.281356 37 H 1.084397 2.133403 3.385688 3.873424 3.402008 38 H 2.146830 1.083862 2.157596 3.408505 3.873008 39 H 3.873235 3.408615 2.157036 1.083981 2.147622 40 H 3.395720 3.872726 3.390741 2.142441 1.083572 41 H 8.239195 9.026511 8.651041 7.392457 6.419130 42 H 11.896370 12.887256 12.719822 11.529688 10.419378 43 H 11.021372 12.176115 12.282632 11.252592 9.997997 44 H 6.996703 8.148980 8.469215 7.717255 6.493137 45 H 5.341487 6.428891 6.724337 6.023915 4.851184 46 H 6.461699 7.448879 7.319307 6.159703 4.928198 47 H 6.817287 7.974905 8.117865 7.145455 5.829061 48 H 7.844214 8.946360 8.938210 7.824847 6.542757 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405797 1.385308 0.000000 29 C 2.825220 2.428905 1.384950 0.000000 30 C 2.443022 2.785964 2.380728 1.390392 0.000000 31 C 1.394881 2.378958 2.720498 2.394069 1.384314 32 H 5.559944 5.493034 6.270566 7.037958 7.091356 33 H 3.049880 3.543618 3.918432 3.899961 3.446136 34 H 3.196812 3.609199 4.993540 5.877037 5.634979 35 H 2.758504 4.040196 4.998743 5.055813 4.099581 36 H 7.296797 8.316142 9.604978 10.031241 9.209466 37 H 8.304607 9.118427 10.487244 11.129035 10.480119 38 H 10.013766 10.597396 11.981577 12.807297 12.337529 39 H 8.131704 8.174439 9.461778 10.592789 10.567071 40 H 5.898076 6.137453 7.480536 8.486155 8.320211 41 H 2.146040 1.081634 2.145990 3.402899 3.867491 42 H 3.908199 3.404882 2.147702 1.083161 2.162219 43 H 3.410131 3.868857 3.377259 2.162193 1.083386 44 H 2.752587 3.992840 4.928376 4.987617 4.058935 45 H 3.461362 4.469195 5.690101 6.121649 5.430951 46 H 3.332534 3.678580 4.770834 5.476286 5.248421 47 H 4.010188 4.743015 5.666735 5.989934 5.425471 48 H 2.668746 3.205835 3.956647 4.270938 3.875622 31 32 33 34 35 31 C 0.000000 32 H 6.400048 0.000000 33 H 2.984031 4.162715 0.000000 34 H 4.434811 5.025258 4.939826 0.000000 35 H 2.823931 7.125652 4.718103 3.490902 0.000000 36 H 7.845979 8.835175 8.537823 5.235480 5.212367 37 H 9.101455 8.414627 9.218363 5.622253 6.806239 38 H 10.990824 9.136681 10.836617 6.999086 8.928172 39 H 9.422280 7.412805 9.462346 4.995627 8.072092 40 H 7.124550 6.523998 7.562671 2.751980 5.623792 41 H 3.367018 5.155009 4.126614 3.169618 4.522662 42 H 3.386796 7.796440 4.661976 6.930455 6.063090 43 H 2.135613 7.883928 3.962003 6.556553 4.572285 44 H 2.821579 5.161001 2.696169 3.633742 2.562682 45 H 4.113817 4.605366 3.796678 2.539972 3.070228 46 H 4.259050 7.389888 6.180313 2.647843 3.061390 47 H 4.432633 8.586494 6.758284 3.889065 2.512417 48 H 3.076758 7.833366 5.640861 3.742805 2.474069 36 37 38 39 40 36 H 0.000000 37 H 2.336544 0.000000 38 H 4.726865 2.457366 0.000000 39 H 6.291914 4.957364 4.303505 0.000000 40 H 4.747554 4.298133 4.956571 2.472090 0.000000 41 H 8.219277 8.790135 10.064990 7.332518 5.455140 42 H 11.095165 12.212105 13.878664 11.571240 9.507598 43 H 9.719497 11.124016 13.085525 11.528933 9.238467 44 H 5.985829 7.000183 8.945211 8.241871 6.075542 45 H 4.836276 5.447274 7.240943 6.598413 4.560840 46 H 5.816598 6.899133 8.475793 6.380991 4.040913 47 H 5.393137 7.007612 8.908685 7.556505 5.158308 48 H 6.714351 8.125901 9.936846 8.085883 5.700346 41 42 43 44 45 41 H 0.000000 42 H 4.287896 0.000000 43 H 4.950470 2.518465 0.000000 44 H 4.475696 5.984568 4.538746 0.000000 45 H 4.538615 7.176819 6.087502 1.771943 0.000000 46 H 3.518144 6.436153 6.082831 4.762116 4.411342 47 H 4.911870 6.909367 6.005872 4.906868 4.853003 48 H 3.563778 5.172160 4.573816 4.424097 4.756220 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774645 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319064 0.0729775 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 3126.4884584825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4460022891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000250 -0.000090 0.000093 Rot= 1.000000 0.000003 0.000002 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2374 2264. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 3634 726. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738099 A.U. after 6 cycles NFock= 6 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 -0.000006350 0.000005698 0.000002333 2 9 -0.000001955 0.000002967 0.000003059 3 9 -0.000002297 0.000000123 0.000000126 4 8 -0.000004843 0.000002186 -0.000005911 5 7 -0.000011405 -0.000006525 -0.000008217 6 7 0.000001156 0.000000610 0.000000402 7 7 0.000000268 -0.000008537 -0.000005623 8 7 -0.000011271 -0.000002326 0.000008273 9 7 -0.000000700 -0.000006273 -0.000005198 10 6 0.000008826 0.000003287 0.000003345 11 6 0.000002505 0.000004558 0.000006899 12 6 0.000008672 -0.000004056 -0.000001416 13 6 -0.000003727 0.000009044 0.000010429 14 6 -0.000000239 0.000000303 -0.000007761 15 6 -0.000000306 0.000002331 -0.000000308 16 6 0.000008771 0.000004968 -0.000006120 17 6 0.000009521 -0.000001955 -0.000001490 18 6 0.000001846 -0.000003324 0.000006702 19 6 0.000009112 -0.000000991 0.000011571 20 6 -0.000001033 0.000002010 -0.000000483 21 6 0.000002606 -0.000002334 -0.000012397 22 6 -0.000003140 0.000000349 0.000000514 23 6 -0.000001127 -0.000004652 -0.000002689 24 6 -0.000002054 -0.000000802 -0.000004786 25 6 -0.000008822 0.000004536 0.000000575 26 6 0.000002328 -0.000010650 0.000001420 27 6 -0.000001461 -0.000000329 0.000000124 28 6 -0.000001118 0.000000217 -0.000000916 29 6 -0.000000240 -0.000002371 0.000000189 30 6 -0.000000651 0.000000031 0.000001040 31 6 0.000000335 0.000003779 0.000000161 32 1 0.000003640 -0.000002738 -0.000000569 33 1 0.000001915 0.000000074 0.000000609 34 1 -0.000001506 0.000005726 -0.000003647 35 1 0.000001689 0.000004548 -0.000000458 36 1 0.000001250 0.000000929 -0.000001249 37 1 0.000001673 0.000000179 0.000000071 38 1 0.000004062 -0.000002041 -0.000000013 39 1 -0.000000274 -0.000003530 0.000000982 40 1 -0.000002348 -0.000001775 0.000002096 41 1 -0.000000083 0.000000640 0.000001002 42 1 0.000000240 0.000001352 0.000000857 43 1 -0.000000638 0.000002484 0.000003005 44 1 0.000001838 0.000002129 0.000000274 45 1 0.000001718 -0.000001238 0.000000200 46 1 -0.000001575 -0.000000494 -0.000001683 47 1 -0.000003079 0.000000580 0.000001290 48 1 -0.000001728 0.000001304 0.000003383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012397 RMS 0.000004197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012608 RMS 0.000002793 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 DE= 5.84D-09 DEPred=-1.33D-10 R=-4.40D+01 Trust test=-4.40D+01 RLast= 7.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00000 0.00002 0.00163 0.00350 0.00380 Eigenvalues --- 0.00596 0.00688 0.00800 0.01139 0.01424 Eigenvalues --- 0.01445 0.01731 0.01858 0.01923 0.01972 Eigenvalues --- 0.01996 0.02090 0.02105 0.02149 0.02175 Eigenvalues --- 0.02196 0.02218 0.02237 0.02262 0.02295 Eigenvalues --- 0.02321 0.02355 0.02436 0.02494 0.02598 Eigenvalues --- 0.02827 0.02929 0.03376 0.03998 0.04288 Eigenvalues --- 0.04461 0.04815 0.04926 0.05050 0.05319 Eigenvalues --- 0.05462 0.05567 0.05896 0.06272 0.06370 Eigenvalues --- 0.06652 0.08080 0.08579 0.08921 0.11537 Eigenvalues --- 0.11820 0.13039 0.13658 0.14571 0.14651 Eigenvalues --- 0.15371 0.15496 0.15725 0.15809 0.15908 Eigenvalues --- 0.15988 0.16005 0.16037 0.16229 0.17128 Eigenvalues --- 0.17966 0.18133 0.18593 0.19642 0.19979 Eigenvalues --- 0.20779 0.21752 0.21858 0.22141 0.22369 Eigenvalues --- 0.22530 0.23115 0.23630 0.24013 0.24439 Eigenvalues --- 0.24918 0.25134 0.25343 0.26253 0.26446 Eigenvalues --- 0.27943 0.28830 0.29733 0.30205 0.31192 Eigenvalues --- 0.31992 0.32378 0.33309 0.34009 0.34281 Eigenvalues --- 0.34512 0.34750 0.35142 0.35288 0.35466 Eigenvalues --- 0.35479 0.35553 0.35585 0.35644 0.35738 Eigenvalues --- 0.35910 0.35969 0.36159 0.36807 0.37320 Eigenvalues --- 0.37819 0.38421 0.39996 0.41156 0.42009 Eigenvalues --- 0.42516 0.43493 0.44288 0.44775 0.45698 Eigenvalues --- 0.46369 0.46537 0.47501 0.47653 0.48117 Eigenvalues --- 0.48566 0.48906 0.49435 0.50431 0.51154 Eigenvalues --- 0.52745 0.53323 0.53426 0.55918 0.59544 Eigenvalues --- 0.62470 0.64361 1.26507 Eigenvalue 1 is 3.06D-07 Eigenvector: D75 D76 D73 D74 D13 1 0.35690 0.35411 0.32318 0.32039 0.24009 D19 D17 D18 D12 D9 1 -0.23402 -0.23218 -0.22850 0.19035 -0.17182 Eigenvalue 2 is 1.51D-05 Eigenvector: D38 D36 D37 D15 D35 1 -0.29473 -0.28414 -0.26038 0.25038 -0.24633 D16 D33 D34 D32 D30 1 0.23720 -0.23575 -0.21198 -0.21119 -0.20061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 110 109 108 107 106 RFO step: Lambda=-3.68273433D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01475 0.69891 0.31544 0.02724 -0.05634 Iteration 1 RMS(Cart)= 0.00029551 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 3.27535 0.00000 0.00003 -0.00001 0.00002 3.27537 R2 3.24655 0.00000 0.00001 -0.00001 0.00001 3.24656 R3 2.55984 0.00000 0.00001 -0.00001 -0.00001 2.55983 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65409 -0.00001 -0.00001 0.00000 -0.00001 2.65408 R6 1.84112 -0.00001 -0.00001 0.00001 0.00000 1.84112 R7 2.55557 0.00000 0.00001 0.00000 0.00001 2.55558 R8 2.54012 0.00000 0.00000 -0.00001 -0.00001 2.54011 R9 2.73571 -0.00001 -0.00002 0.00001 -0.00001 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00001 2.49454 R11 2.56896 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49732 0.00000 -0.00001 0.00001 0.00000 2.49732 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19182 0.00000 0.00000 0.00000 -0.00001 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93583 -0.00001 -0.00004 0.00000 -0.00003 2.93580 R19 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R20 2.06039 0.00000 0.00000 0.00001 0.00001 2.06040 R21 2.95524 0.00000 -0.00002 0.00000 -0.00002 2.95522 R22 2.88415 -0.00001 -0.00002 -0.00002 -0.00004 2.88412 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84683 0.00000 0.00001 0.00000 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06363 R27 2.06423 0.00000 0.00000 0.00000 0.00001 2.06424 R28 2.06411 0.00000 -0.00001 0.00001 0.00000 2.06411 R29 2.58137 -0.00001 -0.00001 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 -0.00001 2.78673 R32 2.71255 0.00001 0.00003 0.00000 0.00003 2.71258 R33 2.64611 -0.00001 -0.00002 -0.00001 -0.00002 2.64608 R34 2.64537 -0.00001 -0.00002 -0.00001 -0.00002 2.64535 R35 2.61840 0.00001 0.00001 0.00000 0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00001 0.00001 2.04922 R37 2.64503 0.00000 0.00000 -0.00001 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00001 -0.00001 0.00000 2.64399 R40 2.61938 0.00001 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 -0.00001 0.00000 0.00000 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 0.00000 2.63381 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 -0.00001 2.61717 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 2.61597 0.00000 -0.00001 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 -0.00001 0.00000 -0.00001 1.56332 A2 1.86062 -0.00001 0.00000 0.00000 0.00000 1.86062 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91279 A4 2.11300 0.00000 0.00000 -0.00001 -0.00001 2.11298 A5 2.25551 0.00000 0.00001 0.00002 0.00003 2.25554 A6 1.78837 0.00000 0.00001 0.00001 0.00002 1.78839 A7 1.78571 0.00000 0.00001 0.00001 0.00002 1.78573 A8 1.95764 0.00001 0.00002 0.00000 0.00002 1.95766 A9 2.00894 -0.00001 -0.00001 -0.00001 -0.00003 2.00892 A10 2.12276 0.00000 0.00000 0.00001 0.00001 2.12278 A11 2.15146 0.00000 0.00001 0.00000 0.00001 2.15147 A12 1.92893 0.00000 0.00001 -0.00001 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 -0.00001 0.00001 0.00000 2.20986 A15 1.95449 0.00000 0.00000 0.00002 0.00002 1.95451 A16 1.90064 0.00000 -0.00001 -0.00001 -0.00002 1.90063 A17 1.86028 0.00000 0.00001 -0.00004 -0.00003 1.86025 A18 1.93133 0.00000 0.00001 0.00001 0.00002 1.93136 A19 1.91789 0.00000 -0.00002 0.00000 -0.00002 1.91787 A20 1.89708 0.00000 0.00001 0.00001 0.00002 1.89710 A21 1.91354 0.00000 -0.00001 -0.00002 -0.00003 1.91352 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86967 0.00000 -0.00003 0.00000 -0.00003 1.86964 A24 1.91498 0.00000 0.00003 0.00002 0.00005 1.91502 A25 1.90806 0.00000 0.00004 0.00000 0.00004 1.90810 A26 1.92757 0.00000 -0.00003 0.00000 -0.00003 1.92754 A27 1.94412 0.00000 0.00001 -0.00002 -0.00001 1.94411 A28 1.92663 0.00000 0.00000 0.00001 0.00000 1.92664 A29 1.88492 0.00000 -0.00002 0.00000 -0.00002 1.88490 A30 1.91484 0.00000 -0.00001 0.00002 0.00001 1.91485 A31 1.90221 0.00000 0.00001 -0.00001 0.00000 1.90221 A32 1.88993 0.00000 0.00001 0.00000 0.00002 1.88995 A33 1.92284 0.00000 0.00002 0.00000 0.00001 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92878 0.00000 -0.00001 0.00001 0.00000 1.92878 A36 1.89867 0.00000 0.00000 0.00000 -0.00001 1.89866 A37 1.89668 0.00000 -0.00001 0.00000 -0.00001 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98479 -0.00001 -0.00002 0.00000 -0.00001 1.98478 A40 2.14640 0.00000 0.00000 0.00000 -0.00001 2.14640 A41 2.15190 0.00001 0.00002 0.00000 0.00002 2.15192 A42 1.92593 0.00001 0.00002 0.00000 0.00002 1.92595 A43 2.10974 0.00000 -0.00001 0.00000 -0.00001 2.10973 A44 2.24730 0.00000 -0.00001 0.00000 -0.00001 2.24729 A45 1.99296 -0.00001 -0.00002 0.00000 -0.00002 1.99295 A46 2.08174 0.00001 0.00002 -0.00001 0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00001 0.00001 2.20845 A48 2.11335 0.00000 0.00001 0.00001 0.00002 2.11337 A49 2.09042 0.00000 0.00001 -0.00001 0.00000 2.09042 A50 2.07941 0.00000 -0.00002 0.00000 -0.00001 2.07940 A51 2.10629 0.00001 0.00002 -0.00001 0.00001 2.10630 A52 2.10030 0.00000 -0.00001 0.00000 -0.00001 2.10029 A53 2.07646 0.00000 -0.00001 0.00000 -0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00001 2.08794 A55 2.09919 0.00000 0.00002 0.00000 0.00002 2.09921 A56 2.09602 0.00000 -0.00002 0.00000 -0.00002 2.09600 A57 2.09183 0.00000 0.00002 0.00000 0.00002 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09850 -0.00001 -0.00002 0.00000 -0.00002 2.09848 A60 2.08787 0.00000 0.00001 0.00000 0.00001 2.08788 A61 2.09575 0.00000 -0.00002 0.00000 -0.00002 2.09572 A62 2.09956 0.00000 0.00002 0.00000 0.00001 2.09958 A63 2.10632 0.00000 0.00001 0.00000 0.00001 2.10633 A64 2.08527 0.00000 -0.00001 0.00000 -0.00001 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00001 -0.00001 0.00000 2.09923 A67 2.13977 0.00000 -0.00001 0.00000 -0.00001 2.13976 A68 2.04376 0.00000 0.00001 0.00001 0.00001 2.04378 A69 2.09304 0.00000 0.00000 0.00000 -0.00001 2.09303 A70 2.08884 0.00000 0.00000 0.00001 0.00000 2.08885 A71 2.10129 0.00000 0.00001 0.00000 0.00000 2.10129 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 -0.00001 0.00000 -0.00001 2.10256 A77 2.11862 0.00000 0.00001 0.00000 0.00001 2.11863 A78 2.08164 0.00000 0.00000 0.00001 0.00000 2.08164 A79 2.11826 0.00000 0.00001 -0.00001 0.00001 2.11827 A80 2.08329 0.00000 -0.00001 0.00000 -0.00001 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00001 0.00001 2.05170 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14767 A84 3.14143 0.00001 0.00007 -0.00005 0.00002 3.14145 A85 3.14180 0.00001 0.00009 0.00000 0.00009 3.14189 D1 0.00028 0.00000 -0.00002 -0.00001 -0.00003 0.00025 D2 3.12770 0.00000 -0.00009 -0.00003 -0.00012 3.12758 D3 0.00804 0.00000 0.00002 0.00002 0.00004 0.00809 D4 -3.11313 0.00000 0.00003 0.00002 0.00005 -3.11307 D5 1.26448 0.00000 0.00000 0.00004 0.00004 1.26452 D6 -0.84892 0.00000 -0.00003 0.00003 0.00000 -0.84892 D7 -2.95001 0.00000 0.00002 0.00004 0.00006 -2.94995 D8 0.00510 0.00000 -0.00003 -0.00002 -0.00004 0.00506 D9 3.08672 0.00000 -0.00005 0.00007 0.00002 3.08673 D10 -0.00614 0.00000 0.00005 0.00002 0.00007 -0.00606 D11 -3.14015 0.00000 0.00001 -0.00002 -0.00001 -3.14016 D12 -3.08139 0.00000 0.00008 -0.00007 0.00001 -3.08138 D13 0.06778 0.00000 0.00004 -0.00011 -0.00008 0.06770 D14 -1.58257 0.00000 -0.00002 -0.00009 -0.00011 -1.58268 D15 2.55899 0.00000 -0.00003 -0.00012 -0.00014 2.55885 D16 0.51530 0.00000 -0.00004 -0.00011 -0.00015 0.51516 D17 1.48605 0.00000 -0.00005 0.00001 -0.00004 1.48601 D18 -0.65557 0.00000 -0.00006 -0.00002 -0.00007 -0.65564 D19 -2.69926 0.00000 -0.00007 -0.00001 -0.00007 -2.69933 D20 -0.00261 0.00000 -0.00001 0.00000 0.00000 -0.00261 D21 3.13198 0.00000 0.00002 0.00000 0.00002 3.13200 D22 -0.00089 0.00000 0.00004 0.00001 0.00004 -0.00085 D23 -3.13535 0.00000 0.00001 0.00001 0.00002 -3.13533 D24 0.00417 0.00000 -0.00005 -0.00002 -0.00007 0.00410 D25 3.13783 0.00000 -0.00001 0.00003 0.00002 3.13785 D26 -0.00854 0.00000 0.00001 0.00000 0.00001 -0.00853 D27 -3.13591 0.00000 0.00008 0.00002 0.00010 -3.13581 D28 0.01515 0.00000 0.00001 0.00002 0.00002 0.01517 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95262 0.00000 0.00010 0.00012 0.00021 0.95284 D31 3.07474 0.00000 0.00011 0.00011 0.00022 3.07496 D32 -1.09214 0.00000 0.00012 0.00012 0.00024 -1.09190 D33 3.07672 0.00000 0.00009 0.00013 0.00022 3.07694 D34 -1.08435 0.00000 0.00010 0.00012 0.00023 -1.08412 D35 1.03196 0.00000 0.00011 0.00014 0.00025 1.03221 D36 -1.11132 0.00000 0.00009 0.00016 0.00025 -1.11107 D37 1.01080 0.00000 0.00011 0.00015 0.00026 1.01106 D38 3.12710 0.00000 0.00011 0.00016 0.00028 3.12738 D39 -1.04235 0.00000 0.00001 0.00002 0.00003 -1.04232 D40 1.08945 0.00000 0.00001 0.00003 0.00004 1.08949 D41 -3.13061 0.00000 0.00001 0.00004 0.00004 -3.13057 D42 3.12828 0.00000 0.00001 0.00003 0.00003 3.12832 D43 -1.02311 0.00000 0.00000 0.00004 0.00004 -1.02306 D44 1.04002 0.00000 0.00000 0.00005 0.00005 1.04007 D45 1.02376 0.00000 -0.00004 0.00001 -0.00003 1.02373 D46 -3.12763 0.00000 -0.00004 0.00002 -0.00002 -3.12765 D47 -1.06450 0.00000 -0.00004 0.00003 -0.00001 -1.06451 D48 -0.02874 0.00000 -0.00005 0.00004 -0.00001 -0.02875 D49 -3.13850 0.00000 0.00000 0.00005 0.00006 -3.13844 D50 2.04351 0.00000 -0.00006 0.00003 -0.00003 2.04347 D51 -1.06625 0.00000 -0.00001 0.00004 0.00003 -1.06622 D52 -2.13102 0.00000 -0.00002 0.00005 0.00003 -2.13099 D53 1.04240 0.00000 0.00003 0.00007 0.00010 1.04250 D54 1.00718 0.00000 -0.00012 -0.00001 -0.00013 1.00704 D55 3.10364 0.00000 -0.00011 -0.00002 -0.00013 3.10351 D56 -1.08904 0.00000 -0.00012 -0.00001 -0.00013 -1.08917 D57 -1.13142 0.00000 -0.00012 -0.00002 -0.00014 -1.13156 D58 0.96504 0.00000 -0.00011 -0.00003 -0.00014 0.96491 D59 3.05555 0.00000 -0.00011 -0.00003 -0.00014 3.05541 D60 3.08516 0.00000 -0.00013 -0.00003 -0.00016 3.08499 D61 -1.10157 0.00000 -0.00013 -0.00003 -0.00016 -1.10173 D62 0.98894 0.00000 -0.00013 -0.00003 -0.00016 0.98878 D63 2.36984 0.00000 -0.00014 0.00007 -0.00007 2.36977 D64 -0.78728 0.00000 -0.00022 0.00005 -0.00017 -0.78745 D65 -1.76441 0.00000 -0.00014 0.00007 -0.00007 -1.76448 D66 1.36166 0.00000 -0.00021 0.00004 -0.00017 1.36149 D67 0.30978 0.00000 -0.00012 0.00007 -0.00005 0.30973 D68 -2.84733 0.00000 -0.00019 0.00004 -0.00015 -2.84748 D69 -0.01464 0.00000 -0.00002 -0.00002 -0.00005 -0.01468 D70 3.13765 0.00000 -0.00001 -0.00001 -0.00002 3.13763 D71 3.10448 0.00000 -0.00003 -0.00003 -0.00006 3.10442 D72 -0.02642 0.00000 -0.00002 -0.00001 -0.00003 -0.02645 D73 2.83205 0.00000 -0.00008 -0.00006 -0.00014 2.83190 D74 -0.30731 0.00000 -0.00010 -0.00006 -0.00016 -0.30747 D75 -0.32073 0.00000 -0.00009 -0.00008 -0.00017 -0.32090 D76 2.82310 0.00000 -0.00011 -0.00008 -0.00018 2.82291 D77 3.13259 0.00000 0.00000 0.00001 0.00002 3.13261 D78 -0.02751 0.00000 -0.00002 0.00002 0.00000 -0.02751 D79 -0.01122 0.00000 0.00002 0.00001 0.00003 -0.01119 D80 3.11186 0.00000 -0.00001 0.00001 0.00001 3.11187 D81 -3.13625 0.00000 0.00001 -0.00004 -0.00002 -3.13627 D82 -0.00115 0.00000 -0.00001 -0.00002 -0.00002 -0.00118 D83 0.00753 0.00000 0.00000 -0.00003 -0.00003 0.00750 D84 -3.14055 0.00000 -0.00002 -0.00001 -0.00004 -3.14059 D85 0.00730 0.00000 -0.00002 0.00002 0.00000 0.00730 D86 3.13924 0.00000 -0.00003 0.00001 -0.00002 3.13921 D87 -3.11603 0.00000 0.00000 0.00001 0.00002 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 -0.00003 -0.00003 3.13793 D90 0.00039 0.00000 0.00001 -0.00002 -0.00002 0.00037 D91 0.00601 0.00000 0.00001 -0.00002 -0.00001 0.00600 D92 -3.13157 0.00000 0.00001 -0.00001 0.00000 -3.13156 D93 3.14159 0.00000 0.00001 0.00001 0.00003 -3.14157 D94 0.00316 0.00000 0.00002 0.00002 0.00004 0.00321 D95 -0.00402 0.00000 0.00001 0.00000 0.00001 -0.00401 D96 3.14074 0.00000 0.00002 0.00001 0.00003 3.14076 D97 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 D98 -3.13508 0.00000 0.00001 0.00001 0.00002 -3.13506 D99 3.13842 0.00000 -0.00002 0.00002 0.00000 3.13842 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10967 0.00000 0.00001 0.00001 0.00002 -3.10965 D102 0.02724 0.00000 -0.00003 0.00002 -0.00001 0.02723 D103 0.00180 0.00000 -0.00004 0.00000 -0.00004 0.00176 D104 3.13870 0.00000 -0.00008 0.00001 -0.00007 3.13863 D105 -0.02214 0.00000 0.00000 -0.00003 -0.00002 -0.02217 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13285 0.00000 0.00005 -0.00001 0.00004 -3.13281 D108 -0.00198 0.00000 0.00005 0.00001 0.00006 -0.00192 D109 3.13918 0.00000 -0.00001 -0.00001 -0.00002 3.13916 D110 -0.00044 0.00000 0.00000 -0.00001 0.00000 -0.00044 D111 0.00231 0.00000 0.00003 -0.00002 0.00001 0.00232 D112 -3.13731 0.00000 0.00004 -0.00002 0.00003 -3.13729 D113 -3.14046 0.00000 0.00004 0.00001 0.00005 -3.14041 D114 0.00064 0.00000 -0.00001 0.00001 0.00000 0.00064 D115 -0.00085 0.00000 0.00002 0.00001 0.00003 -0.00082 D116 3.14025 0.00000 -0.00003 0.00002 -0.00001 3.14024 D117 0.00070 0.00000 -0.00001 0.00000 -0.00002 0.00069 D118 3.14121 0.00000 -0.00005 0.00000 -0.00005 3.14116 D119 -3.14040 0.00000 0.00004 -0.00001 0.00003 -3.14036 D120 0.00011 0.00000 0.00001 0.00000 0.00000 0.00011 D121 3.13179 0.00000 -0.00002 0.00002 -0.00001 3.13178 D122 0.00074 0.00000 -0.00002 -0.00001 -0.00003 0.00070 D123 -0.00874 0.00000 0.00001 0.00001 0.00002 -0.00872 D124 -3.13979 0.00000 0.00001 -0.00001 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001601 0.000006 NO RMS Displacement 0.000296 0.000004 NO Predicted change in Energy=-5.766008D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992961 7.927602 6.677234 2 9 0 -2.006858 10.812492 2.835752 3 9 0 2.412057 9.469233 -0.000062 4 8 0 1.072970 8.393343 4.471270 5 7 0 1.117294 11.169744 5.084351 6 7 0 2.151939 10.906671 5.914515 7 7 0 2.699467 12.551113 4.462191 8 7 0 -0.511423 7.358183 6.486261 9 7 0 3.789859 4.282040 11.978587 10 6 0 3.071550 11.759571 5.502901 11 6 0 1.463883 12.145457 4.227235 12 6 0 -0.104791 10.396095 5.145385 13 6 0 -0.064466 9.168989 4.193481 14 6 0 -1.365212 8.319462 4.372199 15 6 0 -1.373819 7.104292 3.433535 16 6 0 -1.499428 7.859305 5.800390 17 6 0 -2.209342 7.235529 8.040509 18 6 0 -0.891005 7.007041 7.765335 19 6 0 2.997902 4.744321 11.268396 20 6 0 0.109628 6.428915 8.681400 21 6 0 -0.108432 6.398404 10.064226 22 6 0 0.832815 5.843582 10.916352 23 6 0 2.017509 5.316179 10.389598 24 6 0 2.251251 5.348907 9.010510 25 6 0 1.300534 5.902533 8.167327 26 6 0 0.062501 9.652357 2.751418 27 6 0 1.187991 9.325331 1.997183 28 6 0 1.313304 9.799561 0.701623 29 6 0 0.353056 10.600239 0.105874 30 6 0 -0.775445 10.932650 0.846949 31 6 0 -0.899150 10.457822 2.141383 32 1 0 4.042677 11.816983 5.973885 33 1 0 0.794280 12.524822 3.468852 34 1 0 0.904556 7.946317 5.320402 35 1 0 -2.219788 8.957090 4.135882 36 1 0 -2.757884 7.021838 8.945695 37 1 0 -1.011613 6.825510 10.485854 38 1 0 0.658238 5.825429 11.985909 39 1 0 3.169964 4.940423 8.605393 40 1 0 1.475324 5.924176 7.098167 41 1 0 1.961239 8.705209 2.430161 42 1 0 0.485571 10.953766 -0.909359 43 1 0 -1.558713 11.555998 0.432639 44 1 0 -0.946190 11.045091 4.900934 45 1 0 -0.209986 10.061366 6.177704 46 1 0 -0.494670 6.482338 3.614635 47 1 0 -2.270445 6.502959 3.599933 48 1 0 -1.365100 7.426728 2.389966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904282 0.000000 3 F 8.727951 5.419686 0.000000 4 O 4.649192 4.244119 4.789938 0.000000 5 N 5.472016 3.865767 5.515379 2.843631 0.000000 6 N 5.993879 5.175253 6.092299 3.092563 1.352357 7 N 7.660745 5.274239 5.430680 4.464597 2.190556 8 N 2.553183 5.243548 7.421297 2.764425 4.375622 9 N 9.348856 12.642791 13.126056 8.980206 10.105126 10 C 7.269205 5.813851 5.996931 4.048466 2.083794 11 C 6.607289 3.969769 5.092273 3.780308 1.344169 12 C 4.096528 3.020870 5.802519 2.419208 1.447670 13 C 4.035611 2.883994 4.879459 1.404476 2.488619 14 C 2.848913 2.997929 5.891214 2.441313 3.846310 15 C 3.717667 3.809046 5.631642 2.953866 5.045665 16 C 1.733252 4.215197 7.178916 2.944314 4.280064 17 C 1.718006 6.318637 9.539264 4.985336 5.939985 18 C 2.539609 6.326719 8.790564 4.077977 5.343130 19 C 8.191611 11.531688 12.232995 7.951204 9.114009 20 C 3.986076 7.607027 9.482220 4.744702 6.035695 21 C 4.704324 8.679806 10.820017 6.054474 7.004801 22 C 6.078637 9.902016 11.610661 6.935275 7.903238 23 C 6.760620 10.171803 11.195918 6.737039 7.951117 24 C 6.292504 9.279542 9.909257 5.591211 7.112154 25 C 4.975478 7.966947 8.981263 4.462820 6.105885 26 C 5.265232 2.373873 3.622787 2.358825 2.976177 27 C 6.429377 3.622417 2.346920 2.646307 3.596869 28 C 7.599741 4.074801 1.344893 4.030564 4.596099 29 C 7.843570 3.614758 2.351570 4.944224 5.068888 30 C 6.923865 2.342254 3.608210 4.795875 4.646961 31 C 5.600001 1.354606 4.065364 3.685066 3.637848 32 H 8.069832 6.888669 6.622605 4.774759 3.125389 33 H 6.765452 3.343541 4.897672 4.260474 2.133170 34 H 4.126983 4.781713 5.735780 0.974279 3.239052 35 H 2.848879 2.275565 6.230755 3.357462 4.114795 36 H 2.453891 7.229419 10.618126 6.047887 6.865282 37 H 4.432373 8.683928 11.343070 6.555822 7.251265 38 H 6.777346 10.756343 12.649771 7.952106 8.740935 39 H 7.114962 9.724682 9.753892 5.780226 7.444168 40 H 4.914924 7.361345 7.989352 3.627569 5.630241 41 H 6.571636 4.511202 2.587074 2.247756 3.718992 42 H 8.877739 4.500890 2.596537 5.987652 6.030777 43 H 7.363239 2.555109 4.506532 5.765300 5.380393 44 H 4.130769 2.333259 6.146618 3.360564 2.075367 45 H 3.542235 3.868021 6.737250 2.709280 2.045873 46 H 4.208296 4.652269 5.516941 2.615962 5.170132 47 H 3.467191 4.384692 6.609431 3.938427 5.954759 48 H 4.613185 3.474762 4.914364 3.348187 5.237571 6 7 8 9 10 6 N 0.000000 7 N 2.261243 0.000000 8 N 4.473495 6.432200 0.000000 9 N 9.129156 11.227766 7.624259 0.000000 10 C 1.320056 1.359434 5.759940 9.917860 0.000000 11 C 2.203390 1.321525 5.650047 11.283925 2.088258 12 C 2.438253 3.602044 3.345475 9.962058 3.475057 13 C 3.300598 4.376104 2.955610 9.967244 4.273206 14 C 4.630631 5.868269 2.474323 10.036567 5.726927 15 C 5.748419 6.878782 3.182346 10.375287 6.761302 16 C 4.757304 6.436968 1.302957 8.885015 6.016179 17 C 6.084234 8.071939 2.305138 7.760281 7.402312 18 C 5.281303 7.385052 1.379643 6.862042 6.588398 19 C 8.206964 10.361443 6.482010 1.159858 9.080754 20 C 5.645971 7.873392 2.463306 5.387450 6.876898 21 C 6.530992 8.781966 3.726313 4.831196 7.723994 22 C 7.238324 9.493764 4.871006 3.508684 8.325642 23 C 7.162265 9.377819 5.079499 2.595295 8.155250 24 C 6.362688 8.529940 4.247515 3.509273 7.353423 25 C 5.553509 7.738777 2.868464 4.832022 6.673872 26 C 3.993023 4.275876 4.420597 11.308145 4.589704 27 C 4.333050 4.332031 5.187437 11.481852 4.665124 28 C 5.394742 4.861518 6.538500 12.796338 5.475887 29 C 6.088529 5.318745 7.208855 13.881375 6.153223 30 C 5.852390 5.269194 6.681943 13.747217 6.095987 31 C 4.873103 4.766346 5.351268 12.525880 5.362911 32 H 2.099306 2.151367 6.394001 9.638243 1.080838 33 H 3.231550 2.148756 6.124033 12.220170 3.147844 34 H 3.266899 5.016211 1.926169 8.129166 4.389769 35 H 5.106505 6.101028 3.316519 10.930689 6.141733 36 H 6.956029 8.969803 3.347914 7.718670 8.263246 37 H 6.896454 9.101602 4.065793 5.634858 8.114616 38 H 8.056798 10.296008 5.827827 3.491297 9.114138 39 H 6.623694 8.678139 4.887626 3.492302 7.492391 40 H 5.165665 7.236241 2.525464 5.645546 6.256568 41 H 4.125957 4.411927 4.937660 10.680858 4.472544 42 H 7.024546 6.025479 8.283563 14.883864 6.960868 43 H 6.651430 5.946397 7.440753 14.656964 6.869376 44 H 3.262654 3.968805 4.036778 10.874843 4.124934 45 H 2.522400 4.196039 2.737384 9.113156 3.756027 46 H 5.645238 6.910202 3.002270 9.651642 6.643242 47 H 6.656384 7.875511 3.486611 10.576465 7.732410 48 H 6.074702 6.861059 4.184865 11.331563 6.938858 11 12 13 14 15 11 C 0.000000 12 C 2.522699 0.000000 13 C 3.346096 1.553556 0.000000 14 C 4.760571 2.549290 1.563834 0.000000 15 C 5.839166 3.921330 2.560254 1.535514 0.000000 16 C 5.443081 2.968054 2.521219 1.506482 2.487534 17 C 7.220876 4.774940 4.810237 3.917138 4.683966 18 C 6.668357 4.355222 4.256210 3.668882 4.359709 19 C 10.329956 8.891598 8.888768 8.909318 9.277201 20 C 7.372412 5.318636 5.261153 4.931383 5.495165 21 C 8.340939 6.338496 6.491819 6.137519 6.787161 22 C 9.211741 7.410029 7.553836 7.333979 7.902605 23 C 9.215219 7.603385 7.587531 7.528054 7.942623 24 C 8.348220 6.779692 6.569577 6.589153 6.879328 25 C 7.384113 5.594566 5.322068 5.229795 5.568229 26 C 3.218300 2.512412 1.526209 2.538091 3.003487 27 C 3.605879 3.567772 2.533144 3.629231 3.682253 28 C 4.237433 4.702538 3.806434 4.778940 4.684916 29 C 4.539521 5.064382 4.351015 5.133801 5.126116 30 C 4.232236 4.383403 3.849061 4.427636 4.658841 31 C 3.575307 3.107869 2.562986 3.125114 3.625070 32 H 3.131910 4.461706 5.200993 6.636514 7.615856 33 H 1.080477 2.854921 3.538948 4.812951 5.838155 34 H 4.375002 2.655338 1.924546 2.488006 3.075755 35 H 4.872726 2.750098 2.166479 1.092114 2.154488 36 H 8.144854 5.732962 5.869266 4.953809 5.683867 37 H 8.579058 6.487835 6.781072 6.303468 7.067115 38 H 10.039365 8.262322 8.510207 8.263361 8.883009 39 H 8.601832 7.242929 6.914280 7.064394 7.216398 40 H 6.851767 5.129149 4.619194 4.608356 4.789553 41 H 3.913073 3.807889 2.725412 3.871123 3.833055 42 H 5.363004 6.108965 5.433870 6.185451 6.093973 43 H 4.886973 5.066482 4.698353 5.102229 5.371895 44 H 2.733703 1.090370 2.190363 2.807881 4.226822 45 H 3.309019 1.090317 2.180517 2.761997 4.198721 46 H 6.023465 4.220509 2.781768 2.169510 1.092028 47 H 6.795330 4.715399 3.510892 2.171526 1.092350 48 H 5.800440 4.242387 2.824852 2.173987 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431298 0.000000 18 C 2.226553 1.365993 0.000000 19 C 7.734868 6.613680 5.702187 0.000000 20 C 3.596567 2.537516 1.474677 4.227592 0.000000 21 C 4.716927 3.034803 2.503549 3.719587 1.400246 22 C 5.972902 4.411656 3.775460 2.453551 2.420873 23 C 6.316420 5.202729 4.266758 1.435437 2.792155 24 C 5.538462 4.939345 3.764790 2.453785 2.421008 25 C 4.155855 3.756619 2.486841 3.720100 1.399860 26 C 3.866638 6.243142 5.748586 10.258865 6.749629 27 C 4.882196 7.240921 6.555019 10.498420 7.364160 28 C 6.137872 8.534784 7.909056 11.834273 8.745680 29 C 6.585736 8.991417 8.551380 12.879786 9.539331 30 C 5.874196 8.214138 7.955365 12.694098 9.079956 31 C 4.527799 6.848319 6.598242 11.451353 7.747358 32 H 6.812359 8.021745 7.119414 8.896401 7.199360 33 H 5.697738 7.609101 7.193460 11.234992 8.049813 34 H 2.452977 4.195303 3.175528 7.072024 3.772364 35 H 2.120056 4.267317 4.329120 9.790019 5.699086 36 H 3.489699 1.079779 2.208779 6.611437 2.940074 37 H 4.822890 2.753612 2.729235 4.584749 2.161139 38 H 6.859506 5.077163 4.648614 2.675377 3.403667 39 H 6.179897 5.875673 4.633366 2.675752 3.403975 40 H 3.778637 4.022986 2.686490 4.593595 2.150934 41 H 4.904102 7.143509 6.283563 9.740519 6.905648 42 H 7.650924 10.059224 9.629222 13.898444 10.611233 43 H 6.517807 8.773224 8.654899 13.585850 9.854562 44 H 3.356237 5.095611 4.951130 9.787755 6.059353 45 H 2.579554 3.931008 3.509026 8.029736 4.423273 46 H 2.771841 4.805805 4.202465 8.590625 5.102954 47 H 2.697434 4.501011 4.416732 9.468559 5.611732 48 H 3.440372 5.716462 5.412531 10.249762 6.538547 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407635 1.399687 0.000000 24 C 2.789241 2.426704 1.399138 0.000000 25 C 2.414394 2.789153 2.407561 1.386118 0.000000 26 C 8.005910 9.042472 8.998127 7.904843 6.702685 27 C 8.678986 9.581247 9.337774 8.131988 7.056833 28 C 10.062183 10.964548 10.698293 9.472363 8.421623 29 C 10.818371 11.820422 11.681039 10.510574 9.378336 30 C 10.293808 11.396402 11.419609 10.343249 9.121387 31 C 8.937313 10.064343 10.147731 9.122004 7.867737 32 H 7.957612 8.391228 8.115434 7.366567 6.878318 33 H 9.046925 10.005284 10.067649 9.182946 8.135520 34 H 5.091763 5.978403 5.818337 4.709249 3.526874 35 H 6.793376 8.061457 8.385695 7.534665 6.162429 36 H 2.942682 4.262030 5.272429 5.281508 4.281291 37 H 1.084400 2.133407 3.385694 3.873406 3.401981 38 H 2.146847 1.083863 2.157582 3.408483 3.872991 39 H 3.873214 3.408591 2.157020 1.083981 2.147633 40 H 3.395687 3.872706 3.390744 2.142441 1.083570 41 H 8.239165 9.026499 8.651088 7.392555 6.419237 42 H 11.896375 12.887280 12.719892 11.529782 10.419470 43 H 11.021414 12.176179 12.282741 11.252719 9.998118 44 H 6.996651 8.148976 8.469320 7.717432 6.493305 45 H 5.341597 6.428991 6.724476 6.024097 4.851409 46 H 6.461691 7.448846 7.319228 6.159564 4.928077 47 H 6.817060 7.974646 8.117545 7.145062 5.828678 48 H 7.844166 8.946309 8.938152 7.824765 6.542681 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405791 1.385306 0.000000 29 C 2.825208 2.428900 1.384947 0.000000 30 C 2.443011 2.785963 2.380731 1.390397 0.000000 31 C 1.394880 2.378968 2.720508 2.394075 1.384313 32 H 5.559829 5.492879 6.270264 7.037565 7.090967 33 H 3.049798 3.543666 3.918417 3.899784 3.445783 34 H 3.196765 3.609127 4.993466 5.876968 5.634924 35 H 2.758438 4.040123 4.998662 5.055732 4.099517 36 H 7.296798 8.316118 9.604948 10.031217 9.209462 37 H 8.304594 9.118382 10.487201 11.129010 10.480117 38 H 10.013796 10.597387 11.981567 12.807309 12.337568 39 H 8.131892 8.174599 9.461923 10.592937 10.567236 40 H 5.898273 6.137625 7.480683 8.486295 8.320366 41 H 2.146043 1.081634 2.145989 3.402895 3.867491 42 H 3.908189 3.404876 2.147695 1.083162 2.162227 43 H 3.410121 3.868858 3.377263 2.162201 1.083386 44 H 2.752742 3.993004 4.928577 4.987838 4.059137 45 H 3.461355 4.469099 5.690028 6.121643 5.431006 46 H 3.332357 3.678329 4.770574 5.476052 5.248256 47 H 4.010153 4.742929 5.666660 5.989901 5.425505 48 H 2.668729 3.205814 3.956600 4.270867 3.875575 31 32 33 34 35 31 C 0.000000 32 H 6.399769 0.000000 33 H 2.983684 4.162729 0.000000 34 H 4.434769 5.025624 4.939950 0.000000 35 H 2.823882 7.125707 4.717864 3.490884 0.000000 36 H 7.845989 8.835875 8.537945 5.235540 5.212393 37 H 9.101458 8.415373 9.218553 5.622260 6.806281 38 H 10.990870 9.137701 10.837003 6.999131 8.928228 39 H 9.422463 7.414414 9.463142 4.995863 8.072148 40 H 7.124730 6.525372 7.563351 2.752322 5.623838 41 H 3.367027 5.154949 4.126756 3.169541 4.522601 42 H 3.386803 7.795973 4.661786 6.930383 6.063014 43 H 2.135607 7.883470 3.961538 6.556502 4.572237 44 H 2.821741 5.160992 2.696238 3.633678 2.562636 45 H 4.113881 4.605310 3.796715 2.539804 3.070466 46 H 4.258938 7.389995 6.180151 2.647775 3.061393 47 H 4.432693 8.586618 6.758148 3.888950 2.512482 48 H 3.076757 7.833445 5.640698 3.742829 2.474009 36 37 38 39 40 36 H 0.000000 37 H 2.336685 0.000000 38 H 4.726964 2.457383 0.000000 39 H 6.291858 4.957345 4.303474 0.000000 40 H 4.747449 4.298102 4.956552 2.472106 0.000000 41 H 8.219248 8.790069 10.064953 7.332675 5.455322 42 H 11.095140 12.212081 13.878674 11.571377 9.507726 43 H 9.719502 11.124026 13.085578 11.529099 9.238618 44 H 5.985723 7.000034 8.945163 8.242131 6.075799 45 H 4.836557 5.447341 7.241010 6.598621 4.561125 46 H 5.816648 6.899177 8.475787 6.380808 4.040720 47 H 5.392958 7.007467 8.908469 7.556070 5.157850 48 H 6.714265 8.125873 9.936810 8.085793 5.700248 41 42 43 44 45 41 H 0.000000 42 H 4.287889 0.000000 43 H 4.950470 2.518480 0.000000 44 H 4.475814 5.984796 4.538928 0.000000 45 H 4.538443 7.176813 6.087591 1.771963 0.000000 46 H 3.517901 6.435920 6.082706 4.762053 4.411328 47 H 4.911764 6.909344 6.005957 4.906854 4.853108 48 H 3.563799 5.172091 4.573782 4.424138 4.756318 46 47 48 46 H 0.000000 47 H 1.775955 0.000000 48 H 1.774636 1.771164 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319063 0.0729734 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4751902233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4327339116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000198 0.000060 -0.000049 Rot= 1.000000 -0.000001 -0.000001 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1365 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2954 903. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 6 cycles NFock= 6 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 -0.000000334 0.000000937 0.000000748 2 9 -0.000003189 0.000003615 0.000003853 3 9 -0.000001982 -0.000000886 -0.000000540 4 8 0.000002149 -0.000005233 0.000004652 5 7 0.000002209 -0.000002679 0.000002996 6 7 0.000004040 -0.000005280 0.000003279 7 7 -0.000000359 0.000003968 -0.000005971 8 7 -0.000001480 0.000002771 -0.000005408 9 7 0.000004470 -0.000005360 -0.000000785 10 6 -0.000004219 -0.000003520 -0.000001733 11 6 0.000008216 -0.000000429 -0.000002063 12 6 -0.000000641 0.000001484 0.000003818 13 6 0.000001144 0.000002409 0.000005806 14 6 -0.000002726 0.000007279 -0.000000466 15 6 -0.000006257 -0.000000328 -0.000000767 16 6 0.000002432 0.000000170 -0.000002643 17 6 0.000000671 0.000001599 0.000004382 18 6 -0.000001938 -0.000002755 0.000002584 19 6 -0.000007140 -0.000000144 -0.000000778 20 6 -0.000002652 0.000000545 -0.000002434 21 6 -0.000001154 -0.000000883 0.000002529 22 6 -0.000002508 0.000000900 0.000004030 23 6 0.000003443 -0.000003048 0.000000402 24 6 0.000000745 -0.000003426 -0.000005696 25 6 0.000001784 0.000000129 -0.000004174 26 6 0.000003926 0.000000733 -0.000001426 27 6 -0.000002096 0.000000440 -0.000000326 28 6 -0.000000810 -0.000000177 -0.000001144 29 6 -0.000002699 0.000002168 0.000001252 30 6 -0.000000432 0.000001752 -0.000000600 31 6 0.000003404 -0.000001744 -0.000005702 32 1 0.000001905 -0.000003003 -0.000001098 33 1 0.000002384 0.000001235 0.000001170 34 1 0.000000218 0.000003507 -0.000003749 35 1 0.000001133 0.000001281 0.000002242 36 1 0.000000652 0.000002298 0.000001679 37 1 0.000002584 -0.000000500 -0.000000353 38 1 0.000001339 -0.000000943 -0.000001534 39 1 -0.000000403 -0.000002275 -0.000001781 40 1 -0.000000631 -0.000001068 0.000000575 41 1 -0.000001438 0.000000077 0.000000084 42 1 -0.000001080 0.000000960 0.000001196 43 1 -0.000000245 0.000001796 0.000001772 44 1 0.000002220 -0.000000950 0.000000788 45 1 -0.000002367 -0.000000285 -0.000002670 46 1 0.000000677 -0.000001337 0.000000413 47 1 -0.000000973 0.000002803 0.000000335 48 1 -0.000001993 0.000001397 0.000003254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008216 RMS 0.000002701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006027 RMS 0.000001694 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 DE= -3.39D-09 DEPred=-5.77D-09 R= 5.88D-01 Trust test= 5.88D-01 RLast= 1.07D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00016 0.00192 0.00323 0.00437 Eigenvalues --- 0.00581 0.00730 0.00821 0.00974 0.01254 Eigenvalues --- 0.01487 0.01617 0.01815 0.01907 0.01940 Eigenvalues --- 0.01996 0.02069 0.02095 0.02130 0.02158 Eigenvalues --- 0.02176 0.02219 0.02235 0.02241 0.02270 Eigenvalues --- 0.02288 0.02329 0.02440 0.02455 0.02601 Eigenvalues --- 0.02738 0.02947 0.03025 0.03344 0.04233 Eigenvalues --- 0.04609 0.04774 0.04932 0.05123 0.05264 Eigenvalues --- 0.05463 0.05575 0.05765 0.06217 0.06649 Eigenvalues --- 0.07224 0.08193 0.08557 0.09005 0.11515 Eigenvalues --- 0.12247 0.13228 0.14005 0.14541 0.15001 Eigenvalues --- 0.15393 0.15542 0.15705 0.15820 0.15971 Eigenvalues --- 0.15988 0.16005 0.16050 0.16270 0.17507 Eigenvalues --- 0.17744 0.18159 0.18851 0.19806 0.19974 Eigenvalues --- 0.20689 0.21437 0.21863 0.22040 0.22340 Eigenvalues --- 0.22445 0.23361 0.23721 0.23984 0.24474 Eigenvalues --- 0.24886 0.25009 0.25460 0.26383 0.26763 Eigenvalues --- 0.28429 0.29045 0.29785 0.30058 0.31089 Eigenvalues --- 0.31941 0.32655 0.33645 0.33819 0.34383 Eigenvalues --- 0.34593 0.34726 0.35045 0.35292 0.35431 Eigenvalues --- 0.35496 0.35547 0.35587 0.35649 0.35797 Eigenvalues --- 0.35899 0.35937 0.36126 0.37106 0.37398 Eigenvalues --- 0.37583 0.38495 0.40004 0.40819 0.42313 Eigenvalues --- 0.42479 0.43279 0.44409 0.44555 0.46198 Eigenvalues --- 0.46422 0.46683 0.47305 0.47743 0.47930 Eigenvalues --- 0.48061 0.48857 0.49398 0.50289 0.50657 Eigenvalues --- 0.52493 0.53048 0.53978 0.55812 0.59858 Eigenvalues --- 0.62431 0.64313 1.27063 Eigenvalue 1 is 7.25D-07 Eigenvector: D18 D19 D17 D75 D76 1 -0.35229 -0.34241 -0.30740 0.30465 0.30405 D73 D74 D15 D16 D13 1 0.27127 0.27067 -0.19897 -0.18909 0.18549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 111 110 109 108 107 RFO step: Lambda=-1.32596721D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.00022 0.00906 0.56175 0.23232 0.19710 Iteration 1 RMS(Cart)= 0.00010682 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 3.27537 0.00000 0.00001 0.00000 0.00001 3.27538 R2 3.24656 0.00000 0.00001 0.00000 0.00000 3.24657 R3 2.55983 0.00000 0.00001 0.00000 0.00001 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00001 2.65408 R6 1.84112 0.00000 -0.00001 0.00000 -0.00001 1.84111 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54011 0.00000 0.00001 0.00000 0.00001 2.54012 R9 2.73570 0.00000 -0.00001 0.00000 -0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49732 -0.00001 -0.00001 0.00000 -0.00001 2.49731 R13 2.46223 0.00000 0.00000 0.00000 -0.00001 2.46223 R14 2.60715 0.00001 0.00001 0.00000 0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 -0.00001 0.00000 -0.00001 2.06050 R20 2.06040 0.00000 -0.00001 0.00000 -0.00001 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88412 0.00000 0.00002 0.00000 0.00002 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06380 0.00000 -0.00001 0.00000 -0.00001 2.06379 R26 2.06363 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 -0.00001 0.00000 -0.00001 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64608 0.00000 0.00001 0.00000 0.00001 2.64609 R34 2.64535 0.00000 0.00001 0.00000 0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 -0.00001 0.00000 -0.00001 2.04921 R37 2.64502 0.00000 0.00001 0.00000 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00001 0.00001 0.00000 0.00001 2.64400 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11298 0.00000 0.00001 0.00000 0.00001 2.11299 A5 2.25554 0.00000 -0.00002 0.00000 -0.00002 2.25552 A6 1.78839 0.00000 -0.00001 0.00000 -0.00001 1.78838 A7 1.78573 0.00000 -0.00001 0.00000 -0.00001 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00892 0.00001 0.00001 0.00000 0.00001 2.00893 A10 2.12278 0.00000 -0.00001 0.00000 -0.00001 2.12277 A11 2.15147 0.00000 0.00000 0.00000 -0.00001 2.15146 A12 1.92893 0.00000 0.00001 0.00000 0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95451 -0.00001 -0.00002 0.00000 -0.00002 1.95449 A16 1.90063 0.00000 0.00001 0.00000 0.00001 1.90063 A17 1.86025 0.00000 0.00004 0.00000 0.00004 1.86029 A18 1.93136 0.00000 -0.00001 0.00000 -0.00001 1.93134 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89710 0.00000 -0.00001 0.00000 -0.00001 1.89709 A21 1.91352 0.00000 0.00002 0.00000 0.00001 1.91353 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91502 0.00000 -0.00002 0.00000 -0.00002 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94411 0.00000 0.00002 0.00000 0.00002 1.94413 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91485 0.00000 -0.00002 0.00000 -0.00002 1.91483 A31 1.90221 0.00000 0.00001 0.00000 0.00001 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92878 0.00000 -0.00001 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00001 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20845 0.00000 -0.00001 0.00000 0.00000 2.20844 A48 2.11337 0.00000 -0.00001 0.00000 -0.00001 2.11336 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00001 0.00000 0.00001 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 -0.00001 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09923 0.00000 0.00001 0.00000 0.00001 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04378 0.00000 -0.00001 0.00000 -0.00001 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 -0.00001 0.00000 -0.00001 2.08884 A71 2.10129 0.00000 0.00001 0.00000 0.00001 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 -0.00001 0.00000 -0.00001 2.08164 A79 2.11827 0.00000 0.00001 0.00000 0.00001 2.11828 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 -0.00001 0.00000 -0.00001 2.05170 A83 2.14767 0.00000 0.00001 0.00000 0.00001 2.14768 A84 3.14145 0.00000 0.00005 -0.00001 0.00005 3.14150 A85 3.14189 0.00000 0.00000 0.00001 0.00001 3.14190 D1 0.00025 0.00000 0.00001 0.00000 0.00001 0.00026 D2 3.12758 0.00000 0.00004 0.00000 0.00004 3.12761 D3 0.00809 0.00000 -0.00002 0.00000 -0.00002 0.00807 D4 -3.11307 0.00000 -0.00002 0.00000 -0.00002 -3.11310 D5 1.26452 0.00000 -0.00004 -0.00001 -0.00005 1.26447 D6 -0.84892 0.00000 -0.00003 -0.00001 -0.00004 -0.84896 D7 -2.94995 0.00000 -0.00004 -0.00001 -0.00004 -2.94999 D8 0.00506 0.00000 0.00002 0.00000 0.00002 0.00508 D9 3.08673 0.00000 -0.00007 -0.00001 -0.00008 3.08665 D10 -0.00606 0.00000 -0.00002 0.00000 -0.00002 -0.00609 D11 -3.14016 0.00000 0.00002 0.00000 0.00002 -3.14014 D12 -3.08138 0.00000 0.00007 0.00001 0.00009 -3.08130 D13 0.06770 0.00000 0.00011 0.00002 0.00013 0.06784 D14 -1.58268 0.00000 0.00009 -0.00001 0.00008 -1.58260 D15 2.55885 0.00000 0.00012 -0.00001 0.00011 2.55896 D16 0.51516 0.00000 0.00011 -0.00001 0.00010 0.51526 D17 1.48601 0.00000 -0.00001 -0.00003 -0.00004 1.48597 D18 -0.65564 0.00000 0.00001 -0.00003 -0.00001 -0.65565 D19 -2.69933 0.00000 0.00001 -0.00003 -0.00002 -2.69935 D20 -0.00261 0.00000 -0.00001 0.00000 -0.00001 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 -0.00001 0.00000 -0.00001 -0.00086 D23 -3.13533 0.00000 -0.00001 0.00000 -0.00001 -3.13534 D24 0.00410 0.00000 0.00002 0.00000 0.00002 0.00412 D25 3.13785 0.00000 -0.00003 0.00000 -0.00003 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13581 0.00000 -0.00002 0.00000 -0.00003 -3.13583 D28 0.01517 0.00000 -0.00002 0.00000 -0.00002 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95284 0.00000 -0.00012 -0.00001 -0.00013 0.95271 D31 3.07496 0.00000 -0.00011 -0.00001 -0.00012 3.07484 D32 -1.09190 0.00000 -0.00012 -0.00001 -0.00013 -1.09203 D33 3.07694 0.00000 -0.00013 -0.00001 -0.00014 3.07680 D34 -1.08412 0.00000 -0.00013 -0.00001 -0.00014 -1.08425 D35 1.03221 0.00000 -0.00014 -0.00001 -0.00015 1.03206 D36 -1.11107 0.00000 -0.00016 -0.00001 -0.00016 -1.11123 D37 1.01106 0.00000 -0.00015 -0.00001 -0.00016 1.01090 D38 3.12738 0.00000 -0.00016 -0.00001 -0.00017 3.12721 D39 -1.04232 0.00000 -0.00001 0.00000 -0.00001 -1.04233 D40 1.08949 0.00000 -0.00003 0.00000 -0.00002 1.08946 D41 -3.13057 0.00000 -0.00004 0.00000 -0.00003 -3.13060 D42 3.12832 0.00000 -0.00003 0.00001 -0.00002 3.12830 D43 -1.02306 0.00000 -0.00004 0.00001 -0.00003 -1.02310 D44 1.04007 0.00000 -0.00005 0.00001 -0.00004 1.04003 D45 1.02373 0.00000 -0.00001 0.00000 0.00000 1.02373 D46 -3.12765 0.00000 -0.00002 0.00000 -0.00002 -3.12767 D47 -1.06451 0.00000 -0.00003 0.00000 -0.00003 -1.06454 D48 -0.02875 0.00000 -0.00004 0.00001 -0.00004 -0.02878 D49 -3.13844 0.00000 -0.00006 0.00001 -0.00005 -3.13849 D50 2.04347 0.00000 -0.00003 0.00001 -0.00002 2.04345 D51 -1.06622 0.00000 -0.00004 0.00001 -0.00003 -1.06625 D52 -2.13099 0.00000 -0.00005 0.00001 -0.00005 -2.13104 D53 1.04250 0.00000 -0.00007 0.00001 -0.00006 1.04245 D54 1.00704 0.00000 0.00001 0.00001 0.00002 1.00706 D55 3.10351 0.00000 0.00002 0.00000 0.00002 3.10353 D56 -1.08917 0.00000 0.00001 0.00001 0.00002 -1.08915 D57 -1.13156 0.00000 0.00002 0.00000 0.00003 -1.13153 D58 0.96491 0.00000 0.00003 0.00000 0.00003 0.96494 D59 3.05541 0.00000 0.00003 0.00000 0.00003 3.05544 D60 3.08499 0.00000 0.00003 0.00001 0.00004 3.08503 D61 -1.10173 0.00000 0.00003 0.00000 0.00004 -1.10169 D62 0.98878 0.00000 0.00003 0.00001 0.00004 0.98881 D63 2.36977 0.00000 -0.00007 -0.00001 -0.00008 2.36968 D64 -0.78745 0.00000 -0.00005 0.00000 -0.00005 -0.78750 D65 -1.76448 0.00000 -0.00007 -0.00001 -0.00008 -1.76456 D66 1.36149 0.00000 -0.00004 0.00000 -0.00004 1.36144 D67 0.30973 0.00000 -0.00007 -0.00001 -0.00008 0.30965 D68 -2.84748 0.00000 -0.00004 0.00000 -0.00005 -2.84753 D69 -0.01468 0.00000 0.00003 0.00000 0.00002 -0.01466 D70 3.13763 0.00000 0.00001 -0.00001 0.00000 3.13763 D71 3.10442 0.00000 0.00003 0.00000 0.00003 3.10445 D72 -0.02645 0.00000 0.00001 0.00000 0.00001 -0.02644 D73 2.83190 0.00000 0.00006 0.00004 0.00010 2.83201 D74 -0.30747 0.00000 0.00006 0.00005 0.00010 -0.30737 D75 -0.32090 0.00000 0.00008 0.00005 0.00013 -0.32077 D76 2.82291 0.00000 0.00007 0.00005 0.00013 2.82304 D77 3.13261 0.00000 -0.00001 0.00001 -0.00001 3.13260 D78 -0.02751 0.00000 -0.00002 0.00001 -0.00001 -0.02753 D79 -0.01119 0.00000 -0.00001 0.00000 -0.00001 -0.01120 D80 3.11187 0.00000 -0.00001 0.00000 -0.00001 3.11186 D81 -3.13627 0.00000 0.00004 0.00000 0.00003 -3.13624 D82 -0.00118 0.00000 0.00002 -0.00001 0.00001 -0.00116 D83 0.00750 0.00000 0.00003 0.00000 0.00003 0.00753 D84 -3.14059 0.00000 0.00001 0.00000 0.00001 -3.14058 D85 0.00730 0.00000 -0.00002 0.00000 -0.00002 0.00728 D86 3.13921 0.00000 -0.00001 0.00000 -0.00001 3.13921 D87 -3.11602 0.00000 -0.00001 0.00000 -0.00001 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13793 0.00000 0.00003 0.00000 0.00004 3.13797 D90 0.00037 0.00000 0.00002 0.00000 0.00002 0.00040 D91 0.00600 0.00000 0.00002 0.00000 0.00002 0.00602 D92 -3.13156 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D94 0.00321 0.00000 -0.00002 0.00000 -0.00002 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14076 0.00000 -0.00001 0.00000 -0.00001 3.14075 D97 0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00001 D98 -3.13506 0.00000 -0.00001 0.00000 -0.00001 -3.13507 D99 3.13842 0.00000 -0.00002 0.00000 -0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 -0.00001 0.00000 -0.00001 -3.10966 D102 0.02723 0.00000 -0.00002 0.00000 -0.00002 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 -0.00001 0.00000 -0.00001 3.13862 D105 -0.02217 0.00000 0.00003 0.00000 0.00003 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00192 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13916 0.00000 0.00001 0.00000 0.00001 3.13917 D110 -0.00044 0.00000 0.00001 0.00000 0.00001 -0.00044 D111 0.00232 0.00000 0.00002 0.00000 0.00002 0.00234 D112 -3.13729 0.00000 0.00002 0.00000 0.00002 -3.13727 D113 -3.14041 0.00000 -0.00001 0.00000 -0.00001 -3.14042 D114 0.00064 0.00000 -0.00001 0.00000 -0.00001 0.00063 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14024 0.00000 -0.00002 0.00000 -0.00002 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00001 0.00000 0.00001 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13178 0.00000 -0.00002 0.00000 -0.00002 3.13176 D122 0.00070 0.00000 0.00001 0.00000 0.00001 0.00071 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000512 0.000006 NO RMS Displacement 0.000107 0.000004 NO Predicted change in Energy=-2.313844D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992916 7.927707 6.677276 2 9 0 -2.006959 10.812372 2.835649 3 9 0 2.412095 9.469348 -0.000055 4 8 0 1.072977 8.393426 4.471286 5 7 0 1.117240 11.169741 5.084416 6 7 0 2.151824 10.906591 5.914635 7 7 0 2.699573 12.550944 4.462274 8 7 0 -0.511407 7.358184 6.486236 9 7 0 3.789838 4.281894 11.978545 10 6 0 3.071526 11.759395 5.503031 11 6 0 1.463971 12.145386 4.227272 12 6 0 -0.104886 10.396155 5.145336 13 6 0 -0.064484 9.169030 4.193465 14 6 0 -1.365213 8.319474 4.372188 15 6 0 -1.373808 7.104277 3.433553 16 6 0 -1.499410 7.859326 5.800383 17 6 0 -2.209279 7.235653 8.040554 18 6 0 -0.890965 7.007087 7.765337 19 6 0 2.997880 4.744244 11.268397 20 6 0 0.109671 6.428950 8.681391 21 6 0 -0.108419 6.398379 10.064216 22 6 0 0.832813 5.843541 10.916346 23 6 0 2.017522 5.316157 10.389597 24 6 0 2.251301 5.348948 9.010511 25 6 0 1.300606 5.902614 8.167327 26 6 0 0.062488 9.652374 2.751385 27 6 0 1.188012 9.325413 1.997177 28 6 0 1.313308 9.799619 0.701606 29 6 0 0.353016 10.600218 0.105822 30 6 0 -0.775523 10.932561 0.846864 31 6 0 -0.899213 10.457748 2.141303 32 1 0 4.042637 11.816730 5.974058 33 1 0 0.794433 12.524806 3.468859 34 1 0 0.904582 7.946446 5.320439 35 1 0 -2.219801 8.957082 4.135877 36 1 0 -2.757799 7.022036 8.945770 37 1 0 -1.011611 6.825454 10.485841 38 1 0 0.658214 5.825349 11.985897 39 1 0 3.170029 4.940488 8.605401 40 1 0 1.475431 5.924310 7.098175 41 1 0 1.961301 8.705369 2.430193 42 1 0 0.485529 10.953739 -0.909413 43 1 0 -1.558832 11.555845 0.432535 44 1 0 -0.946227 11.045171 4.900746 45 1 0 -0.210257 10.061460 6.177644 46 1 0 -0.494659 6.482324 3.614680 47 1 0 -2.270437 6.502952 3.599954 48 1 0 -1.365075 7.426690 2.389981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904233 0.000000 3 F 8.727975 5.419683 0.000000 4 O 4.649169 4.244128 4.789962 0.000000 5 N 5.471871 3.865914 5.515417 2.843557 0.000000 6 N 5.993640 5.175376 6.092370 3.092437 1.352360 7 N 7.660613 5.274465 5.430585 4.464399 2.190561 8 N 2.553182 5.243556 7.421310 2.764421 4.375564 9 N 9.348858 12.642885 13.126107 8.980254 10.105158 10 C 7.268985 5.814017 5.996926 4.048265 2.083786 11 C 6.607206 3.970000 5.092191 3.780162 1.344173 12 C 4.096437 3.020890 5.802517 2.419221 1.447667 13 C 4.035581 2.883999 4.879471 1.404480 2.488596 14 C 2.848917 2.997888 5.891246 2.441324 3.846280 15 C 3.717698 3.808981 5.631721 2.953905 5.045658 16 C 1.733257 4.215179 7.178935 2.944305 4.279990 17 C 1.718008 6.318615 9.539280 4.985310 5.939826 18 C 2.539609 6.326726 8.790576 4.077962 5.343024 19 C 8.191609 11.531775 12.233060 7.951257 9.114024 20 C 3.986075 7.607051 9.482230 4.744693 6.035605 21 C 4.704309 8.679860 10.820045 6.054483 7.004751 22 C 6.078624 9.902084 11.610702 6.935300 7.903209 23 C 6.760622 10.171871 11.195961 6.737072 7.951094 24 C 6.292519 9.279586 9.909281 5.591230 7.112099 25 C 4.975498 7.966963 8.981265 4.462810 6.105783 26 C 5.265224 2.373880 3.622785 2.358834 2.976229 27 C 6.429390 3.622419 2.346920 2.646327 3.596887 28 C 7.599753 4.074799 1.344893 4.030586 4.596161 29 C 7.843570 3.614754 2.351570 4.944245 5.069004 30 C 6.923848 2.342252 3.608209 4.795894 4.647112 31 C 5.599978 1.354613 4.065354 3.685076 3.637985 32 H 8.069574 6.888829 6.622605 4.774538 3.125380 33 H 6.765447 3.343828 4.897552 4.260370 2.133173 34 H 4.126966 4.781714 5.735806 0.974273 3.238914 35 H 2.848865 2.275521 6.230795 3.357469 4.114782 36 H 2.453892 7.229384 10.618141 6.047856 6.865088 37 H 4.432347 8.683990 11.343101 6.555830 7.251223 38 H 6.777324 10.756421 12.649817 7.952133 8.740920 39 H 7.114987 9.724725 9.753917 5.780251 7.444116 40 H 4.914965 7.361340 7.989336 3.627540 5.630105 41 H 6.571662 4.511202 2.587079 2.247775 3.718934 42 H 8.877742 4.500885 2.596537 5.987672 6.030895 43 H 7.363204 2.555098 4.506536 5.765313 5.380561 44 H 4.130808 2.333233 6.146494 3.360561 2.075367 45 H 3.541994 3.867938 6.737306 2.709371 2.045895 46 H 4.208315 4.652231 5.517049 2.616021 5.170127 47 H 3.467249 4.384596 6.609513 3.938468 5.954738 48 H 4.613218 3.474691 4.914442 3.348210 5.237585 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473334 6.432074 0.000000 9 N 9.129112 11.227653 7.624285 0.000000 10 C 1.320055 1.359439 5.759753 9.917725 0.000000 11 C 2.203395 1.321520 5.649986 11.283900 2.088249 12 C 2.438259 3.602038 3.345525 9.962219 3.475048 13 C 3.300541 4.376027 2.955622 9.967314 4.273115 14 C 4.630537 5.868215 2.474321 10.036596 5.726824 15 C 5.748343 6.878727 3.182307 10.375257 6.761202 16 C 4.757140 6.436868 1.302954 8.885035 6.016013 17 C 6.083957 8.071755 2.305143 7.760274 7.402038 18 C 5.281078 7.384886 1.379649 6.862049 6.588155 19 C 8.206893 10.361316 6.482039 1.159860 9.080596 20 C 5.645759 7.873205 2.463315 5.387458 6.876642 21 C 6.530826 8.781835 3.726333 4.831208 7.723791 22 C 7.238188 9.493635 4.871031 3.508703 8.325451 23 C 7.162141 9.377659 5.079525 2.595296 8.155045 24 C 6.362526 8.529722 4.247534 3.509263 7.353164 25 C 5.553285 7.738528 2.868473 4.832018 6.673568 26 C 3.993061 4.275870 4.420608 11.308212 4.589707 27 C 4.333075 4.331924 5.187452 11.481911 4.665073 28 C 5.394828 4.861496 6.538512 12.796399 5.475923 29 C 6.088669 5.318866 7.208863 13.881445 6.153362 30 C 5.852550 5.269406 6.681949 13.747298 6.096174 31 C 4.873226 4.766512 5.351275 12.525961 5.363047 32 H 2.099299 2.151368 6.393768 9.638024 1.080838 33 H 3.231556 2.148747 6.124032 12.220180 3.147834 34 H 3.266671 5.015959 1.926178 8.129207 4.389484 35 H 5.106435 6.101034 3.316515 10.930717 6.141678 36 H 6.955713 8.969586 3.347921 7.718655 8.262932 37 H 6.896298 9.101510 4.065814 5.634871 8.114442 38 H 8.056681 10.295907 5.827853 3.491328 9.113975 39 H 6.623544 8.677896 4.887646 3.492279 7.492122 40 H 5.165404 7.235937 2.525468 5.645531 6.256215 41 H 4.125896 4.411671 4.937680 10.680904 4.472361 42 H 7.024699 6.025618 8.283569 14.883932 6.961027 43 H 6.651611 5.946682 7.440750 14.657045 6.869613 44 H 3.262682 3.968811 4.036919 10.875084 4.124948 45 H 2.522469 4.196086 2.737448 9.113429 3.756087 46 H 5.645157 6.910114 3.002207 9.651582 6.643118 47 H 6.656289 7.875456 3.486580 10.576427 7.732300 48 H 6.074659 6.861030 4.184824 11.331523 6.938793 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346044 1.553553 0.000000 14 C 4.760555 2.549272 1.563836 0.000000 15 C 5.839157 3.921329 2.560273 1.535517 0.000000 16 C 5.443033 2.968043 2.521214 1.506481 2.487520 17 C 7.220759 4.774885 4.810216 3.917144 4.683986 18 C 6.668263 4.355239 4.256211 3.668886 4.359694 19 C 10.329919 8.891745 8.888839 8.909351 9.277186 20 C 7.372309 5.318687 5.261164 4.931389 5.495141 21 C 8.340888 6.338580 6.491852 6.137533 6.787134 22 C 9.211695 7.410137 7.553882 7.334001 7.902583 23 C 9.215152 7.603503 7.587583 7.528082 7.942609 24 C 8.348104 6.779786 6.569613 6.589176 6.879321 25 C 7.383963 5.594617 5.322078 5.229807 5.568222 26 C 3.218308 2.512414 1.526217 2.538101 3.003514 27 C 3.605790 3.567769 2.533156 3.629263 3.682328 28 C 4.237410 4.702538 3.806446 4.778962 4.684976 29 C 4.539616 5.064387 4.351027 5.133809 5.126141 30 C 4.232426 4.383417 3.849072 4.427625 4.658826 31 C 3.575476 3.107888 2.562995 3.125096 3.625041 32 H 3.131900 4.461699 5.200891 6.636387 7.615724 33 H 1.080477 2.854909 3.538930 4.812992 5.838206 34 H 4.374817 2.655327 1.924544 2.488032 3.075817 35 H 4.872762 2.750055 2.166479 1.092111 2.154495 36 H 8.144708 5.732881 5.869236 4.953816 5.683901 37 H 8.579037 6.487916 6.781105 6.303481 7.067085 38 H 10.039342 8.262437 8.510258 8.263382 8.882981 39 H 8.601697 7.243025 6.914319 7.064422 7.216401 40 H 6.851570 5.129170 4.619186 4.608370 4.789565 41 H 3.912869 3.807872 2.725420 3.871170 3.833169 42 H 5.363106 6.108967 5.433881 6.185460 6.094001 43 H 4.887220 5.066491 4.698357 5.102201 5.371853 44 H 2.733696 1.090367 2.190347 2.807908 4.226833 45 H 3.309039 1.090314 2.180516 2.761904 4.198668 46 H 6.023435 4.220533 2.781803 2.169517 1.092033 47 H 6.795321 4.715384 3.510905 2.171527 1.092348 48 H 5.800451 4.242379 2.824861 2.173984 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734890 6.613667 5.702193 0.000000 20 C 3.596572 2.537512 1.474676 4.227598 0.000000 21 C 4.716937 3.034773 2.503547 3.719584 1.400250 22 C 5.972917 4.411630 3.775462 2.453550 2.420880 23 C 6.316439 5.202721 4.266765 1.435436 2.792162 24 C 5.538479 4.939356 3.764800 2.453792 2.421013 25 C 4.155867 3.756641 2.486853 3.720107 1.399863 26 C 3.866643 6.243138 5.748593 10.258935 6.749641 27 C 4.882214 7.240931 6.555032 10.498488 7.364172 28 C 6.137885 8.534793 7.909067 11.834342 8.745691 29 C 6.585742 8.991420 8.551389 12.879861 9.539344 30 C 5.874192 8.214131 7.955371 12.694179 9.079972 31 C 4.527792 6.848309 6.598249 11.451433 7.747375 32 H 6.812157 8.021416 7.119112 8.896156 7.199031 33 H 5.697755 7.609061 7.193435 11.234995 8.049773 34 H 2.452981 4.195281 3.175517 7.072071 3.772357 35 H 2.120050 4.267310 4.329118 9.790048 5.699087 36 H 3.489708 1.079779 2.208781 6.611412 2.940073 37 H 4.822899 2.753561 2.729229 4.584741 2.161140 38 H 6.859519 5.077126 4.648612 2.675375 3.403674 39 H 6.179919 5.875695 4.633380 2.675761 3.403981 40 H 3.778655 4.023032 2.686511 4.593600 2.150939 41 H 4.904130 7.143525 6.283577 9.740578 6.905657 42 H 7.650930 10.059227 9.629230 13.898517 10.611244 43 H 6.517789 8.773203 8.654896 13.585928 9.854572 44 H 3.356332 5.095697 4.951268 9.787984 6.059513 45 H 2.579464 3.930866 3.509034 8.029987 4.423373 46 H 2.771815 4.805807 4.202426 8.590584 5.102904 47 H 2.697429 4.501058 4.416731 9.468539 5.611720 48 H 3.440357 5.716480 5.412513 10.249739 6.538517 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789243 2.426713 1.399144 0.000000 25 C 2.414399 2.789162 2.407568 1.386120 0.000000 26 C 8.005946 9.042521 8.998178 7.904874 6.702690 27 C 8.679019 9.581292 9.337822 8.132017 7.056838 28 C 10.062216 10.964594 10.698341 9.472391 8.421626 29 C 10.818410 11.820475 11.681092 10.510605 9.378341 30 C 10.293852 11.396461 11.419669 10.343284 9.121395 31 C 8.937359 10.064403 10.147791 9.122040 7.867745 32 H 7.957335 8.390957 8.115141 7.366216 6.877930 33 H 9.046932 10.005290 10.067630 9.182881 8.135430 34 H 5.091768 5.978422 5.818369 4.709276 3.526876 35 H 6.793386 8.061474 8.385717 7.534683 6.162437 36 H 2.942632 4.261985 5.272414 5.281524 4.281323 37 H 1.084397 2.133399 3.385689 3.873405 3.401983 38 H 2.146847 1.083862 2.157584 3.408490 3.872999 39 H 3.873217 3.408599 2.157025 1.083982 2.147636 40 H 3.395692 3.872714 3.390748 2.142439 1.083568 41 H 8.239190 9.026535 8.651129 7.392581 6.419241 42 H 11.896411 12.887331 12.719943 11.529810 10.419473 43 H 11.021453 12.176234 12.282797 11.252749 9.998120 44 H 6.996858 8.149195 8.469527 7.717597 6.493435 45 H 5.341720 6.429163 6.724689 6.024299 4.851550 46 H 6.461636 7.448795 7.319187 6.159532 4.928045 47 H 6.817033 7.974621 8.117532 7.145066 5.828692 48 H 7.844137 8.946282 8.938130 7.824743 6.542659 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405790 1.385307 0.000000 29 C 2.825212 2.428904 1.384948 0.000000 30 C 2.443019 2.785967 2.380730 1.390395 0.000000 31 C 1.394883 2.378963 2.720499 2.394067 1.384311 32 H 5.559824 5.492825 6.270305 7.037713 7.091159 33 H 3.049816 3.543567 3.918363 3.899860 3.445993 34 H 3.196772 3.609148 4.993488 5.876986 5.634936 35 H 2.758458 4.040159 4.998694 5.055752 4.099519 36 H 7.296787 8.316123 9.604953 10.031214 9.209446 37 H 8.304635 9.118418 10.487238 11.129054 10.480169 38 H 10.013851 10.597436 11.981619 12.807370 12.337636 39 H 8.131923 8.174630 9.461952 10.592967 10.567271 40 H 5.898258 6.137612 7.480668 8.486279 8.320352 41 H 2.146037 1.081634 2.145993 3.402901 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162204 1.083386 44 H 2.752660 3.992900 4.928455 4.987716 4.059036 45 H 3.461357 4.469142 5.690062 6.121648 5.430981 46 H 3.332402 3.678430 4.770658 5.476102 5.248266 47 H 4.010170 4.742999 5.666715 5.989913 5.425468 48 H 2.668748 3.205884 3.956658 4.270890 3.875553 31 32 33 34 35 31 C 0.000000 32 H 6.399901 0.000000 33 H 2.983886 4.162718 0.000000 34 H 4.434775 5.025306 4.939824 0.000000 35 H 2.823876 7.125631 4.717963 3.490894 0.000000 36 H 7.845970 8.835501 8.537879 5.235513 5.212381 37 H 9.101512 8.415132 9.218592 5.622259 6.806292 38 H 10.990940 9.137460 10.837030 6.999149 8.928244 39 H 9.422498 7.414048 9.463054 4.995899 8.072171 40 H 7.124716 6.524937 7.563216 2.752317 5.623847 41 H 3.367021 5.154755 4.126561 3.169565 4.522646 42 H 3.386795 7.796149 4.661860 6.930402 6.063035 43 H 2.135603 7.883717 3.961819 6.556507 4.572219 44 H 2.821667 5.161014 2.696204 3.633694 2.562641 45 H 4.113850 4.605380 3.796708 2.539873 3.070298 46 H 4.258932 7.389830 6.180178 2.647856 3.061403 47 H 4.432644 8.586472 6.758205 3.889022 2.512475 48 H 3.076716 7.833352 5.640766 3.742870 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336586 0.000000 38 H 4.726899 2.457376 0.000000 39 H 6.291887 4.957345 4.303481 0.000000 40 H 4.747509 4.298107 4.956558 2.472104 0.000000 41 H 8.219262 8.790094 10.064991 7.332704 5.455311 42 H 11.095138 12.212124 13.878733 11.571404 9.507709 43 H 9.719471 11.124074 13.085643 11.529129 9.238598 44 H 5.985786 7.000255 8.945398 8.242280 6.075882 45 H 4.836381 5.447427 7.241180 6.598840 4.561243 46 H 5.816667 6.899118 8.475731 6.380791 4.040714 47 H 5.393025 7.007431 8.908434 7.556088 5.157897 48 H 6.714298 8.125845 9.936780 8.085779 5.700238 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475714 5.984666 4.538830 0.000000 45 H 4.538507 7.176814 6.087538 1.771950 0.000000 46 H 3.518050 6.435972 6.082691 4.762084 4.411336 47 H 4.911883 6.909359 6.005885 4.906867 4.853021 48 H 3.563905 5.172119 4.573736 4.424113 4.756260 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319098 0.0729734 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4773045275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4348482346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000079 0.000022 -0.000029 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3673 3560. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000123 0.000001710 0.000001197 2 9 0.000000013 0.000001851 0.000001494 3 9 -0.000001870 -0.000000448 -0.000000412 4 8 -0.000001135 0.000000208 -0.000000966 5 7 0.000002367 -0.000001377 0.000000024 6 7 0.000001038 -0.000001432 -0.000000826 7 7 0.000002114 -0.000001374 -0.000000330 8 7 0.000000301 0.000000264 0.000000460 9 7 0.000000593 -0.000002971 -0.000001720 10 6 0.000002198 -0.000001469 -0.000000530 11 6 0.000001557 0.000000268 -0.000000008 12 6 0.000001177 0.000001014 0.000000858 13 6 0.000000342 -0.000000430 0.000000864 14 6 -0.000000770 0.000001395 0.000000178 15 6 -0.000001559 0.000001074 0.000000386 16 6 -0.000000432 0.000001578 0.000000464 17 6 0.000000368 0.000001151 0.000001053 18 6 -0.000000305 0.000000528 -0.000000155 19 6 -0.000001161 -0.000002927 -0.000001764 20 6 -0.000000008 -0.000000427 0.000000040 21 6 0.000000550 -0.000000235 -0.000000053 22 6 0.000000397 -0.000001084 -0.000000228 23 6 0.000000241 -0.000001501 -0.000001088 24 6 -0.000000248 -0.000001813 -0.000001478 25 6 -0.000000828 -0.000001069 -0.000000866 26 6 -0.000000354 0.000000585 0.000000426 27 6 -0.000001258 0.000000094 -0.000000019 28 6 -0.000000501 0.000000023 -0.000001054 29 6 -0.000000956 0.000000547 0.000000763 30 6 -0.000000465 0.000001461 0.000000605 31 6 0.000000533 0.000000941 0.000000597 32 1 0.000002199 -0.000002524 -0.000000932 33 1 0.000001667 -0.000000271 0.000000331 34 1 -0.000000711 -0.000000412 -0.000000090 35 1 -0.000000008 0.000001888 0.000000963 36 1 0.000000439 0.000001472 0.000001002 37 1 0.000000918 0.000000221 0.000000150 38 1 0.000000927 -0.000001127 -0.000000597 39 1 -0.000001053 -0.000002229 -0.000001577 40 1 -0.000001022 -0.000000917 -0.000000789 41 1 -0.000001001 -0.000000706 -0.000000631 42 1 -0.000000932 0.000000808 0.000000210 43 1 -0.000000026 0.000001933 0.000001213 44 1 0.000001409 0.000000861 0.000000947 45 1 0.000001073 0.000000270 0.000000345 46 1 -0.000002037 0.000000849 0.000000085 47 1 -0.000001943 0.000002024 0.000000817 48 1 -0.000001962 0.000001722 0.000000641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002971 RMS 0.000001121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001112 RMS 0.000000178 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 DE= -2.36D-09 DEPred=-2.31D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00001 0.00161 0.00273 0.00400 0.00564 Eigenvalues --- 0.00621 0.00776 0.00921 0.01184 0.01448 Eigenvalues --- 0.01619 0.01688 0.01811 0.01903 0.02001 Eigenvalues --- 0.02056 0.02087 0.02111 0.02128 0.02172 Eigenvalues --- 0.02179 0.02234 0.02242 0.02267 0.02281 Eigenvalues --- 0.02299 0.02327 0.02451 0.02494 0.02552 Eigenvalues --- 0.02658 0.02842 0.02925 0.03633 0.04122 Eigenvalues --- 0.04627 0.04918 0.05188 0.05401 0.05522 Eigenvalues --- 0.05666 0.05853 0.06052 0.06356 0.07294 Eigenvalues --- 0.07568 0.07870 0.08916 0.09183 0.12036 Eigenvalues --- 0.12634 0.13621 0.14419 0.14892 0.15170 Eigenvalues --- 0.15479 0.15569 0.15809 0.15828 0.15952 Eigenvalues --- 0.15981 0.16035 0.16239 0.16626 0.16956 Eigenvalues --- 0.17797 0.18479 0.18640 0.20190 0.20419 Eigenvalues --- 0.21144 0.21734 0.22106 0.22321 0.22342 Eigenvalues --- 0.22646 0.23482 0.23898 0.24374 0.24807 Eigenvalues --- 0.24930 0.25297 0.25603 0.26167 0.28031 Eigenvalues --- 0.28681 0.28964 0.29608 0.30276 0.31059 Eigenvalues --- 0.31873 0.33075 0.34090 0.34364 0.34453 Eigenvalues --- 0.34662 0.34992 0.35126 0.35232 0.35466 Eigenvalues --- 0.35522 0.35528 0.35604 0.35620 0.35721 Eigenvalues --- 0.35782 0.36009 0.36236 0.37172 0.37470 Eigenvalues --- 0.37924 0.39792 0.40403 0.40656 0.42286 Eigenvalues --- 0.42797 0.43543 0.44460 0.44784 0.45585 Eigenvalues --- 0.46187 0.46366 0.46968 0.47461 0.47715 Eigenvalues --- 0.48076 0.48915 0.49194 0.50520 0.51114 Eigenvalues --- 0.52044 0.53147 0.53671 0.55585 0.60033 Eigenvalues --- 0.62077 0.64492 1.26471 Eigenvalue 1 is 1.27D-05 Eigenvector: A85 D60 D13 D61 D54 1 -0.35454 -0.20333 0.20213 -0.20122 -0.19973 D55 D62 D57 D56 D58 1 -0.19762 -0.19668 -0.19503 -0.19308 -0.19292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 112 111 110 109 108 RFO step: Lambda=-1.78241769D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.14860 0.01266 0.01297 0.65909 0.16669 Iteration 1 RMS(Cart)= 0.00004630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 -0.00001 -0.00001 3.27537 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00001 0.00001 2.55985 R4 2.54148 0.00000 0.00000 -0.00001 -0.00001 2.54147 R5 2.65408 0.00000 0.00000 -0.00001 -0.00001 2.65407 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 -0.00001 -0.00001 2.55558 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00001 0.00001 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00001 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00001 0.00001 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00001 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00001 0.00001 1.78839 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 -0.00001 1.95766 A9 2.00893 0.00000 0.00000 -0.00001 -0.00001 2.00892 A10 2.12277 0.00000 0.00000 0.00001 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 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 0.00000 0.00000 -0.00001 1.95449 A16 1.90063 0.00000 0.00000 0.00001 0.00001 1.90064 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00001 0.00001 1.92755 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 -0.00001 -0.00001 2.14639 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11336 0.00000 0.00000 -0.00001 -0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 -0.00001 2.10029 A53 2.07644 0.00000 0.00000 0.00001 0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09285 0.00000 0.00000 0.00001 0.00000 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00001 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 -0.00001 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11827 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00003 0.00004 3.14154 A85 3.14190 0.00000 -0.00001 0.00008 0.00007 3.14197 D1 0.00026 0.00000 0.00000 -0.00004 -0.00004 0.00022 D2 3.12761 0.00000 0.00000 -0.00002 -0.00003 3.12759 D3 0.00807 0.00000 0.00000 0.00004 0.00004 0.00811 D4 -3.11310 0.00000 0.00000 0.00001 0.00001 -3.11309 D5 1.26447 0.00000 0.00001 -0.00002 -0.00002 1.26446 D6 -0.84896 0.00000 0.00001 -0.00002 -0.00001 -0.84897 D7 -2.94999 0.00000 0.00001 -0.00003 -0.00002 -2.95002 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08665 0.00000 0.00001 0.00004 0.00005 3.08670 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14014 0.00000 0.00000 -0.00001 -0.00001 -3.14015 D12 -3.08130 0.00000 -0.00002 -0.00004 -0.00006 -3.08136 D13 0.06784 0.00000 -0.00002 -0.00006 -0.00008 0.06776 D14 -1.58260 0.00000 0.00000 -0.00001 -0.00001 -1.58260 D15 2.55896 0.00000 0.00000 -0.00001 -0.00001 2.55896 D16 0.51526 0.00000 0.00000 -0.00001 -0.00001 0.51525 D17 1.48597 0.00000 0.00002 0.00004 0.00006 1.48604 D18 -0.65565 0.00000 0.00002 0.00004 0.00006 -0.65559 D19 -2.69935 0.00000 0.00002 0.00003 0.00006 -2.69930 D20 -0.00262 0.00000 0.00000 0.00000 0.00001 -0.00261 D21 3.13199 0.00000 0.00000 0.00000 0.00001 3.13200 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 -0.00001 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00002 0.00002 3.13784 D26 -0.00853 0.00000 0.00000 0.00002 0.00002 -0.00850 D27 -3.13583 0.00000 0.00000 0.00001 0.00002 -3.13582 D28 0.01515 0.00000 0.00000 0.00001 0.00001 0.01516 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95271 0.00000 0.00001 -0.00003 -0.00002 0.95269 D31 3.07484 0.00000 0.00001 -0.00004 -0.00003 3.07481 D32 -1.09203 0.00000 0.00001 -0.00003 -0.00002 -1.09205 D33 3.07680 0.00000 0.00001 -0.00003 -0.00002 3.07678 D34 -1.08425 0.00000 0.00001 -0.00003 -0.00002 -1.08428 D35 1.03206 0.00000 0.00001 -0.00002 -0.00001 1.03204 D36 -1.11123 0.00000 0.00001 -0.00003 -0.00002 -1.11125 D37 1.01090 0.00000 0.00001 -0.00003 -0.00002 1.01087 D38 3.12721 0.00000 0.00001 -0.00003 -0.00002 3.12719 D39 -1.04233 0.00000 0.00000 -0.00001 -0.00001 -1.04234 D40 1.08946 0.00000 0.00000 0.00000 -0.00001 1.08945 D41 -3.13060 0.00000 0.00000 -0.00001 -0.00001 -3.13061 D42 3.12830 0.00000 0.00000 0.00000 -0.00001 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 -0.00001 -1.02310 D44 1.04003 0.00000 0.00000 -0.00001 -0.00001 1.04002 D45 1.02373 0.00000 0.00000 0.00000 -0.00001 1.02372 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 -0.00001 -1.06455 D48 -0.02878 0.00000 0.00000 0.00000 -0.00001 -0.02879 D49 -3.13849 0.00000 0.00000 0.00001 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 -0.00001 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 -0.00001 0.00000 -0.00001 -2.13105 D53 1.04245 0.00000 -0.00001 0.00000 0.00000 1.04244 D54 1.00706 0.00000 -0.00001 0.00005 0.00004 1.00710 D55 3.10353 0.00000 -0.00001 0.00005 0.00004 3.10357 D56 -1.08915 0.00000 -0.00001 0.00005 0.00004 -1.08911 D57 -1.13153 0.00000 0.00000 0.00004 0.00004 -1.13149 D58 0.96494 0.00000 0.00000 0.00004 0.00004 0.96498 D59 3.05544 0.00000 0.00000 0.00004 0.00004 3.05548 D60 3.08503 0.00000 -0.00001 0.00005 0.00004 3.08507 D61 -1.10169 0.00000 -0.00001 0.00005 0.00004 -1.10165 D62 0.98881 0.00000 -0.00001 0.00005 0.00004 0.98885 D63 2.36968 0.00000 0.00001 0.00003 0.00004 2.36972 D64 -0.78750 0.00000 0.00000 0.00005 0.00005 -0.78745 D65 -1.76456 0.00000 0.00001 0.00004 0.00004 -1.76452 D66 1.36144 0.00000 0.00000 0.00005 0.00005 1.36150 D67 0.30965 0.00000 0.00001 0.00004 0.00004 0.30970 D68 -2.84753 0.00000 0.00000 0.00005 0.00005 -2.84748 D69 -0.01466 0.00000 0.00000 -0.00003 -0.00003 -0.01469 D70 3.13763 0.00000 0.00000 -0.00003 -0.00002 3.13761 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00001 0.00001 -0.02643 D73 2.83201 0.00000 -0.00004 -0.00003 -0.00007 2.83194 D74 -0.30737 0.00000 -0.00004 -0.00003 -0.00007 -0.30743 D75 -0.32077 0.00000 -0.00004 -0.00004 -0.00008 -0.32085 D76 2.82304 0.00000 -0.00004 -0.00003 -0.00008 2.82296 D77 3.13260 0.00000 0.00000 0.00000 -0.00001 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 -0.00001 -0.02753 D79 -0.01120 0.00000 0.00000 -0.00001 -0.00001 -0.01121 D80 3.11186 0.00000 0.00000 0.00000 -0.00001 3.11185 D81 -3.13624 0.00000 0.00000 0.00000 0.00001 -3.13623 D82 -0.00116 0.00000 0.00000 0.00001 0.00002 -0.00115 D83 0.00753 0.00000 0.00000 0.00001 0.00001 0.00754 D84 -3.14058 0.00000 0.00000 0.00001 0.00002 -3.14056 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 -0.00001 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 -0.00001 -0.00001 0.00601 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 -0.00001 -0.00001 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 -0.00001 -0.00001 -3.13508 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00001 0.00001 -3.10964 D102 0.02721 0.00000 0.00000 0.00001 0.00001 0.02722 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00001 0.00001 3.13863 D105 -0.02214 0.00000 0.00000 -0.00001 -0.00001 -0.02215 D106 3.10872 0.00000 0.00000 -0.00002 -0.00001 3.10871 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-7.584146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927646 6.677260 2 9 0 -2.006974 10.812380 2.835633 3 9 0 2.412085 9.469369 -0.000067 4 8 0 1.072953 8.393399 4.471250 5 7 0 1.117266 11.169692 5.084416 6 7 0 2.151835 10.906522 5.914641 7 7 0 2.699593 12.550932 4.462353 8 7 0 -0.511391 7.358199 6.486229 9 7 0 3.789841 4.281929 11.978571 10 6 0 3.071541 11.759347 5.503086 11 6 0 1.463999 12.145372 4.227314 12 6 0 -0.104884 10.396137 5.145324 13 6 0 -0.064500 9.169011 4.193445 14 6 0 -1.365234 8.319466 4.372180 15 6 0 -1.373858 7.104278 3.433532 16 6 0 -1.499413 7.859308 5.800372 17 6 0 -2.209280 7.235566 8.040525 18 6 0 -0.890951 7.007069 7.765319 19 6 0 2.997889 4.744320 11.268443 20 6 0 0.109692 6.428957 8.681388 21 6 0 -0.108395 6.398435 10.064216 22 6 0 0.832834 5.843615 10.916359 23 6 0 2.017537 5.316204 10.389620 24 6 0 2.251316 5.348949 9.010532 25 6 0 1.300623 5.902599 8.167332 26 6 0 0.062471 9.652370 2.751367 27 6 0 1.187993 9.325413 1.997156 28 6 0 1.313303 9.799640 0.701592 29 6 0 0.353020 10.600259 0.105820 30 6 0 -0.775520 10.932598 0.846862 31 6 0 -0.899221 10.457760 2.141290 32 1 0 4.042646 11.816668 5.974129 33 1 0 0.794471 12.524800 3.468899 34 1 0 0.904570 7.946428 5.320410 35 1 0 -2.219817 8.957086 4.135889 36 1 0 -2.757800 7.021912 8.945732 37 1 0 -1.011583 6.825536 10.485824 38 1 0 0.658239 5.825457 11.985911 39 1 0 3.170043 4.940476 8.605432 40 1 0 1.475447 5.924272 7.098180 41 1 0 1.961275 8.705353 2.430161 42 1 0 0.485540 10.953799 -0.909406 43 1 0 -1.558820 11.555897 0.432537 44 1 0 -0.946210 11.045170 4.900730 45 1 0 -0.210273 10.061436 6.177628 46 1 0 -0.494734 6.482293 3.614667 47 1 0 -2.270511 6.502984 3.599913 48 1 0 -1.365100 7.426702 2.389964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904271 0.000000 3 F 8.727982 5.419683 0.000000 4 O 4.649163 4.244133 4.789955 0.000000 5 N 5.471894 3.865950 5.515398 2.843543 0.000000 6 N 5.993645 5.175408 6.092364 3.092433 1.352356 7 N 7.660632 5.274520 5.430643 4.464428 2.190559 8 N 2.553182 5.243566 7.421307 2.764403 4.375509 9 N 9.348849 12.642910 13.126139 8.980286 10.105114 10 C 7.268995 5.814067 5.996964 4.048289 2.083788 11 C 6.607236 3.970051 5.092211 3.780175 1.344172 12 C 4.096464 3.020907 5.802507 2.419222 1.447669 13 C 4.035587 2.884011 4.879470 1.404474 2.488599 14 C 2.848908 2.997903 5.891261 2.441319 3.846280 15 C 3.717668 3.808981 5.631752 2.953909 5.045662 16 C 1.733252 4.215202 7.178942 2.944297 4.279981 17 C 1.718009 6.318656 9.539288 4.985314 5.939851 18 C 2.539606 6.326745 8.790574 4.077955 5.342996 19 C 8.191599 11.531795 12.233094 7.951288 9.113964 20 C 3.986074 7.607070 9.482235 4.744698 6.035560 21 C 4.704300 8.679857 10.820039 6.054480 7.004680 22 C 6.078613 9.902084 11.610706 6.935307 7.903136 23 C 6.760614 10.171890 11.195983 6.737096 7.951037 24 C 6.292522 9.279627 9.909319 5.591269 7.112068 25 C 4.975503 7.967005 8.981293 4.462840 6.105757 26 C 5.265236 2.373884 3.622785 2.358830 2.976235 27 C 6.429397 3.622421 2.346918 2.646324 3.596879 28 C 7.599770 4.074802 1.344889 4.030584 4.596152 29 C 7.843595 3.614754 2.351568 4.944241 5.068997 30 C 6.923881 2.342252 3.608207 4.795892 4.647119 31 C 5.600007 1.354617 4.065350 3.685074 3.638001 32 H 8.069576 6.888879 6.622655 4.774567 3.125383 33 H 6.765480 3.343876 4.897556 4.260367 2.133168 34 H 4.126961 4.781724 5.735802 0.974273 3.238882 35 H 2.848859 2.275540 6.230818 3.357462 4.114784 36 H 2.453895 7.229433 10.618149 6.047862 6.865128 37 H 4.432324 8.683959 11.343071 6.555805 7.251131 38 H 6.777310 10.756410 12.649812 7.952135 8.740835 39 H 7.114993 9.724780 9.753973 5.780305 7.444097 40 H 4.914974 7.361397 7.989375 3.627582 5.630095 41 H 6.571660 4.511206 2.587075 2.247772 3.718923 42 H 8.877769 4.500883 2.596537 5.987668 6.030886 43 H 7.363247 2.555099 4.506532 5.765312 5.380573 44 H 4.130863 2.333246 6.146471 3.360560 2.075374 45 H 3.542006 3.867943 6.737301 2.709380 2.045899 46 H 4.208259 4.652249 5.517113 2.616048 5.170146 47 H 3.467218 4.384572 6.609539 3.938483 5.954741 48 H 4.613203 3.474685 4.914455 3.348187 5.237574 6 7 8 9 10 6 N 0.000000 7 N 2.261253 0.000000 8 N 4.473263 6.432027 0.000000 9 N 9.129050 11.227582 7.624294 0.000000 10 C 1.320056 1.359441 5.759694 9.917643 0.000000 11 C 2.203393 1.321520 5.649946 11.283850 2.088253 12 C 2.438262 3.602039 3.345495 9.962213 3.475056 13 C 3.300545 4.376062 2.955606 9.967332 4.273143 14 C 4.630530 5.868241 2.474326 10.036618 5.726840 15 C 5.748345 6.878774 3.182339 10.375314 6.761235 16 C 4.757118 6.436869 1.302957 8.885043 6.016004 17 C 6.083964 8.071770 2.305147 7.760261 7.402044 18 C 5.281031 7.384850 1.379648 6.862048 6.588109 19 C 8.206811 10.361228 6.482051 1.159860 9.080494 20 C 5.645691 7.873146 2.463322 5.387453 6.876570 21 C 6.530732 8.781736 3.726331 4.831211 7.723682 22 C 7.238092 9.493529 4.871033 3.508710 8.325336 23 C 7.162061 9.377579 5.079535 2.595295 8.154951 24 C 6.362473 8.529681 4.247557 3.509252 7.353105 25 C 5.553236 7.738497 2.868497 4.832010 6.673519 26 C 3.993074 4.275927 4.420603 11.308237 4.589751 27 C 4.333080 4.331987 5.187448 11.481942 4.665119 28 C 5.394831 4.861557 6.538514 12.796430 5.475966 29 C 6.088672 5.318920 7.208868 13.881471 6.153399 30 C 5.852561 5.269459 6.681958 13.747323 6.096214 31 C 4.873243 4.766567 5.351279 12.525985 5.363092 32 H 2.099303 2.151372 6.393704 9.637921 1.080838 33 H 3.231549 2.148749 6.123995 12.220134 3.147838 34 H 3.266639 5.015957 1.926161 8.129235 4.389474 35 H 5.106427 6.101058 3.316513 10.930725 6.141691 36 H 6.955733 8.969610 3.347924 7.718629 8.262949 37 H 6.896185 9.101384 4.065794 5.634883 8.114312 38 H 8.056573 10.295780 5.827850 3.491342 9.113841 39 H 6.623504 8.677873 4.887675 3.492263 7.492079 40 H 5.165373 7.235935 2.525501 5.645523 6.256192 41 H 4.125901 4.411735 4.937671 10.680940 4.472409 42 H 7.024698 6.025667 8.283576 14.883958 6.961061 43 H 6.651624 5.946730 7.440763 14.657069 6.869651 44 H 3.262686 3.968801 4.036908 10.875084 4.124950 45 H 2.522476 4.196079 2.737407 9.113427 3.756090 46 H 5.645175 6.910187 3.002225 9.651635 6.643173 47 H 6.656294 7.875495 3.486648 10.576524 7.732331 48 H 6.074645 6.861068 4.184842 11.331567 6.938813 11 12 13 14 15 11 C 0.000000 12 C 2.522690 0.000000 13 C 3.346070 1.553558 0.000000 14 C 4.760578 2.549273 1.563835 0.000000 15 C 5.839192 3.921334 2.560275 1.535518 0.000000 16 C 5.443038 2.968046 2.521212 1.506481 2.487522 17 C 7.220786 4.774921 4.810230 3.917143 4.683967 18 C 6.668240 4.355233 4.256207 3.668886 4.359705 19 C 10.329855 8.891728 8.888853 8.909375 9.277252 20 C 7.372267 5.318675 5.261166 4.931400 5.495176 21 C 8.340811 6.338543 6.491839 6.137531 6.787163 22 C 9.211615 7.410102 7.553876 7.334005 7.902624 23 C 9.215094 7.603487 7.587594 7.528101 7.942664 24 C 8.348078 6.779795 6.569642 6.589212 6.879389 25 C 7.383946 5.594628 5.322104 5.229840 5.568280 26 C 3.218348 2.512414 1.526219 2.538110 3.003525 27 C 3.605823 3.567765 2.533157 3.629275 3.682350 28 C 4.237439 4.702533 3.806451 4.778983 4.685009 29 C 4.539643 5.064380 4.351031 5.133832 5.126174 30 C 4.232461 4.383415 3.849079 4.427650 4.658853 31 C 3.575520 3.107892 2.563001 3.125114 3.625054 32 H 3.131905 4.461707 5.200920 6.636401 7.615758 33 H 1.080475 2.854899 3.538943 4.813010 5.838233 34 H 4.374809 2.655320 1.924540 2.488033 3.075835 35 H 4.872785 2.750049 2.166476 1.092110 2.154495 36 H 8.144747 5.732928 5.869253 4.953814 5.683874 37 H 8.578934 6.487852 6.781067 6.303455 7.067089 38 H 10.039244 8.262391 8.510243 8.263379 8.883017 39 H 8.601688 7.243047 6.914362 7.064470 7.216483 40 H 6.851576 5.129198 4.619226 4.608416 4.789634 41 H 3.912899 3.807870 2.725420 3.871177 3.833185 42 H 5.363127 6.108956 5.433885 6.185485 6.094037 43 H 4.887254 5.066491 4.698366 5.102229 5.371880 44 H 2.733687 1.090367 2.190351 2.807918 4.226841 45 H 3.309033 1.090313 2.180517 2.761890 4.198664 46 H 6.023491 4.220553 2.781823 2.169517 1.092033 47 H 6.795347 4.715387 3.510906 2.171528 1.092347 48 H 5.800474 4.242369 2.824844 2.173984 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226556 1.365994 0.000000 19 C 7.734900 6.613651 5.702192 0.000000 20 C 3.596578 2.537510 1.474680 4.227593 0.000000 21 C 4.716932 3.034771 2.503549 3.719577 1.400253 22 C 5.972916 4.411623 3.775462 2.453543 2.420880 23 C 6.316447 5.202709 4.266765 1.435434 2.792158 24 C 5.538501 4.939348 3.764805 2.453795 2.421013 25 C 4.155889 3.756634 2.486858 3.720109 1.399865 26 C 3.866650 6.243154 5.748595 10.258958 6.749649 27 C 4.882220 7.240941 6.555031 10.498519 7.364180 28 C 6.137900 8.534811 7.909072 11.834375 8.745703 29 C 6.585760 8.991444 8.551397 12.879887 9.539357 30 C 5.874215 8.214164 7.955385 12.694202 9.079988 31 C 4.527810 6.848340 6.598261 11.451454 7.747389 32 H 6.812144 8.021413 7.119058 8.896032 7.198945 33 H 5.697761 7.609091 7.193415 11.234937 8.049737 34 H 2.452975 4.195285 3.175511 7.072099 3.772363 35 H 2.120048 4.267308 4.329112 9.790055 5.699088 36 H 3.489708 1.079779 2.208782 6.611382 2.940065 37 H 4.822874 2.753560 2.729222 4.584737 2.161139 38 H 6.859512 5.077120 4.648612 2.675365 3.403674 39 H 6.179948 5.875685 4.633387 2.675769 3.403982 40 H 3.778685 4.023024 2.686515 4.593605 2.150939 41 H 4.904129 7.143528 6.283572 9.740615 6.905663 42 H 7.650950 10.059253 9.629240 13.898545 10.611258 43 H 6.517818 8.773245 8.654916 13.585950 9.854592 44 H 3.356353 5.095756 4.951281 9.787972 6.059515 45 H 2.579451 3.930897 3.509023 8.029970 4.423358 46 H 2.771797 4.805757 4.202415 8.590649 5.102924 47 H 2.697449 4.501051 4.416774 9.468648 5.611794 48 H 3.440359 5.716468 5.412518 10.249792 6.538541 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407633 1.399692 0.000000 24 C 2.789248 2.426718 1.399145 0.000000 25 C 2.414405 2.789167 2.407568 1.386121 0.000000 26 C 8.005938 9.042520 8.998195 7.904911 6.702722 27 C 8.679014 9.581297 9.337845 8.132058 7.056871 28 C 10.062214 10.964600 10.698365 9.472434 8.421661 29 C 10.818404 11.820475 11.681112 10.510646 9.378376 30 C 10.293848 11.396462 11.419688 10.343326 9.121434 31 C 8.937354 10.064403 10.147809 9.122079 7.867782 32 H 7.957210 8.390822 8.115026 7.366139 6.877866 33 H 9.046862 10.005217 10.067577 9.182861 8.135417 34 H 5.091766 5.978430 5.818390 4.709313 3.526906 35 H 6.793369 8.061461 8.385722 7.534708 6.162461 36 H 2.942631 4.261973 5.272390 5.281500 4.281304 37 H 1.084397 2.133402 3.385691 3.873409 3.401986 38 H 2.146845 1.083861 2.157586 3.408495 3.873003 39 H 3.873222 3.408605 2.157027 1.083981 2.147637 40 H 3.395697 3.872719 3.390750 2.142442 1.083568 41 H 8.239187 9.026543 8.651155 7.392622 6.419270 42 H 11.896406 12.887332 12.719964 11.529852 10.419509 43 H 11.021451 12.176235 12.282817 11.252792 9.998162 44 H 6.996833 8.149170 8.469519 7.717615 6.493457 45 H 5.341678 6.429126 6.724674 6.024309 4.851562 46 H 6.461654 7.448829 7.319238 6.159595 4.928094 47 H 6.817103 7.974704 8.117630 7.145174 5.828789 48 H 7.844156 8.946312 8.938172 7.824796 6.542702 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405795 1.385308 0.000000 29 C 2.825214 2.428901 1.384947 0.000000 30 C 2.443022 2.785966 2.380731 1.390393 0.000000 31 C 1.394883 2.378959 2.720498 2.394065 1.384311 32 H 5.559872 5.492878 6.270356 7.037758 7.091204 33 H 3.049841 3.543581 3.918376 3.899876 3.446021 34 H 3.196771 3.609147 4.993489 5.876986 5.634940 35 H 2.758470 4.040176 4.998723 5.055785 4.099554 36 H 7.296807 8.316136 9.604972 10.031242 9.209484 37 H 8.304601 9.118388 10.487210 11.129023 10.480137 38 H 10.013841 10.597432 11.981615 12.807359 12.337625 39 H 8.131975 8.174687 9.462011 10.593024 10.567328 40 H 5.898305 6.137657 7.480715 8.486330 8.320406 41 H 2.146037 1.081635 2.145992 3.402898 3.867494 42 H 3.908193 3.404876 2.147694 1.083161 2.162221 43 H 3.410128 3.868859 3.377265 2.162202 1.083386 44 H 2.752651 3.992885 4.928438 4.987695 4.059022 45 H 3.461356 4.469142 5.690061 6.121640 5.430976 46 H 3.332440 3.678484 4.770723 5.476161 5.248315 47 H 4.010170 4.743014 5.666738 5.989930 5.425474 48 H 2.668738 3.205883 3.956674 4.270914 3.875574 31 32 33 34 35 31 C 0.000000 32 H 6.399948 0.000000 33 H 2.983922 4.162724 0.000000 34 H 4.434778 5.025298 4.939807 0.000000 35 H 2.823903 7.125642 4.717986 3.490890 0.000000 36 H 7.846006 8.835507 8.537922 5.235518 5.212381 37 H 9.101479 8.414988 9.218496 5.622236 6.806247 38 H 10.990928 9.137305 10.836939 6.999151 8.928222 39 H 9.422551 7.413987 9.463048 4.995947 8.072209 40 H 7.124768 6.524901 7.563225 2.752360 5.623887 41 H 3.367019 5.154813 4.126571 3.169563 4.522656 42 H 3.386792 7.796191 4.661871 6.930402 6.063071 43 H 2.135605 7.883759 3.961849 6.556512 4.572259 44 H 2.821661 5.161016 2.696185 3.633692 2.562645 45 H 4.113848 4.605385 3.796694 2.539873 3.070269 46 H 4.258966 7.389887 6.180226 2.647886 3.061403 47 H 4.432638 8.586506 6.758221 3.889059 2.512461 48 H 3.076718 7.833374 5.640784 3.742864 2.474040 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726893 2.457382 0.000000 39 H 6.291860 4.957350 4.303486 0.000000 40 H 4.747488 4.298107 4.956563 2.472108 0.000000 41 H 8.219265 8.790068 10.064992 7.332762 5.455350 42 H 11.095168 12.212092 13.878722 11.571463 9.507760 43 H 9.719520 11.124044 13.085631 11.529187 9.238656 44 H 5.985859 7.000204 8.945359 8.242308 6.075920 45 H 4.836425 5.447357 7.241132 6.598864 4.561271 46 H 5.816606 6.899111 8.475760 6.380871 4.040774 47 H 5.393007 7.007475 8.908512 7.556208 5.158001 48 H 6.714281 8.125843 9.936805 8.085845 5.700289 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950472 2.518480 0.000000 44 H 4.475704 5.984642 4.538819 0.000000 45 H 4.538512 7.176804 6.087533 1.771949 0.000000 46 H 3.518101 6.436035 6.082737 4.762104 4.411344 47 H 4.911900 6.909380 6.005889 4.906868 4.853017 48 H 3.563893 5.172149 4.573761 4.424107 4.756243 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774639 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319095 0.0729735 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 3126.4749308667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4324747427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000076 -0.000010 0.000002 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3667 3569. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3667 3569. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000002247 -0.000001283 0.000001204 2 9 0.000002513 0.000000820 0.000000888 3 9 0.000000398 -0.000001012 -0.000001946 4 8 0.000001739 -0.000001563 -0.000000911 5 7 -0.000001391 -0.000000001 0.000000003 6 7 0.000003403 -0.000002418 0.000001978 7 7 0.000004288 -0.000001465 -0.000001211 8 7 -0.000002675 -0.000001015 -0.000000629 9 7 -0.000000043 0.000000106 -0.000000950 10 6 -0.000001813 -0.000001390 -0.000002359 11 6 0.000002559 -0.000001075 0.000001073 12 6 0.000003360 -0.000001636 -0.000001257 13 6 -0.000001574 0.000003159 0.000000598 14 6 0.000000145 0.000001611 -0.000000516 15 6 -0.000001541 0.000002174 0.000001160 16 6 0.000002721 0.000002977 0.000001322 17 6 0.000002201 0.000004473 0.000000932 18 6 0.000000450 -0.000001778 0.000002470 19 6 0.000000535 -0.000009172 -0.000004214 20 6 -0.000000766 0.000000110 -0.000000711 21 6 0.000000141 -0.000000568 -0.000003798 22 6 0.000001444 -0.000001327 -0.000001339 23 6 -0.000000666 0.000001313 0.000000630 24 6 -0.000000896 -0.000000561 -0.000000703 25 6 -0.000001875 -0.000000467 0.000000838 26 6 -0.000000922 0.000000681 0.000000166 27 6 0.000000009 -0.000000502 -0.000000523 28 6 -0.000003053 -0.000000117 0.000002165 29 6 -0.000000671 0.000001128 -0.000000807 30 6 -0.000000413 0.000000854 0.000001432 31 6 -0.000002676 0.000002250 0.000002371 32 1 0.000001700 -0.000002466 -0.000001110 33 1 0.000001286 0.000001140 -0.000000233 34 1 -0.000000646 -0.000000589 0.000000392 35 1 -0.000000768 0.000002357 0.000000369 36 1 0.000000477 0.000001628 0.000001018 37 1 0.000000738 0.000000171 0.000000743 38 1 0.000001127 -0.000001073 -0.000000279 39 1 -0.000000973 -0.000002430 -0.000001339 40 1 -0.000001071 -0.000001409 -0.000001017 41 1 -0.000001122 -0.000000358 -0.000000495 42 1 -0.000000778 0.000000808 -0.000000071 43 1 -0.000000276 0.000001867 0.000001512 44 1 0.000001949 0.000001503 0.000000785 45 1 0.000001455 0.000000490 0.000000977 46 1 -0.000001707 0.000000726 -0.000000271 47 1 -0.000002239 0.000001724 0.000001086 48 1 -0.000001835 0.000001603 0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009172 RMS 0.000001757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005258 RMS 0.000000838 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 DE= 7.24D-10 DEPred=-7.58D-11 R=-9.54D+00 Trust test=-9.54D+00 RLast= 3.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00003 0.00155 0.00282 0.00346 0.00588 Eigenvalues --- 0.00741 0.00880 0.00911 0.01296 0.01452 Eigenvalues --- 0.01646 0.01781 0.01892 0.01942 0.02016 Eigenvalues --- 0.02034 0.02058 0.02115 0.02162 0.02166 Eigenvalues --- 0.02189 0.02230 0.02236 0.02249 0.02280 Eigenvalues --- 0.02293 0.02355 0.02446 0.02524 0.02595 Eigenvalues --- 0.02649 0.02866 0.03282 0.04180 0.04298 Eigenvalues --- 0.04838 0.05062 0.05261 0.05411 0.05566 Eigenvalues --- 0.05707 0.06034 0.06155 0.06316 0.07086 Eigenvalues --- 0.07501 0.08024 0.08644 0.09126 0.11905 Eigenvalues --- 0.12450 0.13801 0.14530 0.14783 0.15103 Eigenvalues --- 0.15247 0.15488 0.15721 0.15864 0.15873 Eigenvalues --- 0.15978 0.15999 0.16132 0.16388 0.17212 Eigenvalues --- 0.17476 0.18611 0.18970 0.19987 0.20326 Eigenvalues --- 0.20853 0.21520 0.22052 0.22217 0.22396 Eigenvalues --- 0.22545 0.23462 0.23785 0.24108 0.24593 Eigenvalues --- 0.24852 0.24920 0.25566 0.26301 0.27386 Eigenvalues --- 0.28447 0.28622 0.29300 0.30030 0.30714 Eigenvalues --- 0.31763 0.33198 0.33821 0.34307 0.34409 Eigenvalues --- 0.34620 0.34803 0.35123 0.35216 0.35459 Eigenvalues --- 0.35503 0.35526 0.35574 0.35647 0.35754 Eigenvalues --- 0.35822 0.35999 0.36224 0.36924 0.37351 Eigenvalues --- 0.37759 0.39641 0.39982 0.40872 0.42400 Eigenvalues --- 0.42856 0.43234 0.44158 0.44524 0.45095 Eigenvalues --- 0.45949 0.46447 0.46642 0.47432 0.47655 Eigenvalues --- 0.48014 0.48964 0.49416 0.50122 0.50736 Eigenvalues --- 0.51489 0.53181 0.53569 0.55678 0.59758 Eigenvalues --- 0.62058 0.64067 1.26496 Eigenvalue 1 is 2.93D-05 Eigenvector: D18 D19 D76 D75 D15 1 0.35417 0.35295 -0.30001 -0.29665 0.28662 D16 D17 D74 D73 D14 1 0.28541 0.27819 -0.25817 -0.25481 0.21064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 113 112 111 110 109 RFO step: Lambda=-4.22329709D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03484 0.32961 0.01885 0.01021 0.60649 Iteration 1 RMS(Cart)= 0.00004470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27537 0.00000 0.00001 0.00000 0.00001 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 -0.00001 0.00000 -0.00001 2.55985 R4 2.54147 0.00000 0.00001 0.00000 0.00001 2.54148 R5 2.65407 0.00000 0.00001 0.00000 0.00001 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00001 0.00000 0.00001 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73570 0.00000 -0.00001 0.00000 -0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 -0.00001 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 -0.00001 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78839 0.00000 -0.00001 0.00000 -0.00001 1.78838 A7 1.78572 0.00000 0.00000 0.00000 -0.00001 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00892 0.00000 0.00001 0.00000 0.00001 2.00893 A10 2.12277 0.00000 0.00000 0.00000 -0.00001 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90064 0.00000 -0.00001 0.00000 -0.00001 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00001 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00001 1.90810 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00001 0.00000 0.00000 2.14639 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08176 0.00000 -0.00001 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00001 0.00000 0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 -0.00001 0.00000 -0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09286 0.00000 0.00000 0.00000 -0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 -0.00001 0.00000 -0.00001 2.13976 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14154 0.00000 -0.00004 0.00000 -0.00004 3.14150 A85 3.14197 -0.00001 -0.00007 -0.00001 -0.00008 3.14188 D1 0.00022 0.00000 0.00004 0.00000 0.00003 0.00025 D2 3.12759 0.00000 0.00003 -0.00001 0.00002 3.12761 D3 0.00811 0.00000 -0.00004 0.00000 -0.00004 0.00807 D4 -3.11309 0.00000 -0.00001 0.00000 -0.00001 -3.11310 D5 1.26446 0.00000 0.00002 -0.00001 0.00001 1.26447 D6 -0.84897 0.00000 0.00002 -0.00001 0.00001 -0.84896 D7 -2.95002 0.00000 0.00003 -0.00001 0.00002 -2.95000 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08670 0.00000 -0.00004 0.00001 -0.00003 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14014 D12 -3.08136 0.00000 0.00004 -0.00001 0.00004 -3.08132 D13 0.06776 0.00000 0.00005 -0.00001 0.00005 0.06781 D14 -1.58260 0.00000 0.00001 0.00002 0.00002 -1.58258 D15 2.55896 0.00000 0.00001 0.00002 0.00003 2.55898 D16 0.51525 0.00000 0.00001 0.00002 0.00003 0.51528 D17 1.48604 0.00000 -0.00004 0.00003 -0.00002 1.48602 D18 -0.65559 0.00000 -0.00004 0.00003 -0.00001 -0.65560 D19 -2.69930 0.00000 -0.00004 0.00003 -0.00001 -2.69930 D20 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00001 0.00000 0.00001 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00001 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13784 0.00000 -0.00001 0.00000 -0.00001 3.13783 D26 -0.00850 0.00000 -0.00002 0.00000 -0.00002 -0.00852 D27 -3.13582 0.00000 -0.00001 0.00001 -0.00001 -3.13582 D28 0.01516 0.00000 -0.00001 0.00000 -0.00001 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95269 0.00000 0.00003 0.00001 0.00004 0.95273 D31 3.07481 0.00000 0.00003 0.00001 0.00004 3.07486 D32 -1.09205 0.00000 0.00003 0.00001 0.00003 -1.09202 D33 3.07678 0.00000 0.00003 0.00000 0.00003 3.07681 D34 -1.08428 0.00000 0.00003 0.00000 0.00003 -1.08424 D35 1.03204 0.00000 0.00002 0.00000 0.00002 1.03207 D36 -1.11125 0.00000 0.00003 0.00000 0.00003 -1.11122 D37 1.01087 0.00000 0.00003 0.00000 0.00003 1.01091 D38 3.12719 0.00000 0.00002 0.00000 0.00003 3.12722 D39 -1.04234 0.00000 0.00001 0.00000 0.00000 -1.04234 D40 1.08945 0.00000 0.00001 -0.00001 0.00000 1.08945 D41 -3.13061 0.00000 0.00001 -0.00001 0.00000 -3.13060 D42 3.12829 0.00000 0.00001 -0.00001 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 -0.00001 0.00000 -1.02311 D44 1.04002 0.00000 0.00001 -0.00001 0.00000 1.04002 D45 1.02372 0.00000 0.00000 -0.00001 0.00000 1.02372 D46 -3.12767 0.00000 0.00000 -0.00001 0.00000 -3.12767 D47 -1.06455 0.00000 0.00001 -0.00001 0.00000 -1.06455 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 -0.00001 -0.00001 -0.00001 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00001 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 -0.00001 -1.06626 D52 -2.13105 0.00000 0.00001 0.00000 0.00001 -2.13104 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04244 D54 1.00710 0.00000 -0.00004 -0.00001 -0.00005 1.00705 D55 3.10357 0.00000 -0.00004 -0.00001 -0.00005 3.10352 D56 -1.08911 0.00000 -0.00004 -0.00001 -0.00005 -1.08916 D57 -1.13149 0.00000 -0.00004 -0.00001 -0.00005 -1.13154 D58 0.96498 0.00000 -0.00004 -0.00001 -0.00005 0.96493 D59 3.05548 0.00000 -0.00004 -0.00001 -0.00005 3.05543 D60 3.08507 0.00000 -0.00004 -0.00001 -0.00005 3.08502 D61 -1.10165 0.00000 -0.00004 -0.00001 -0.00005 -1.10170 D62 0.98885 0.00000 -0.00004 -0.00001 -0.00005 0.98880 D63 2.36972 0.00000 -0.00004 0.00003 0.00000 2.36972 D64 -0.78745 0.00000 -0.00005 0.00003 -0.00002 -0.78747 D65 -1.76452 0.00000 -0.00004 0.00004 0.00000 -1.76452 D66 1.36150 0.00000 -0.00005 0.00003 -0.00002 1.36148 D67 0.30970 0.00000 -0.00004 0.00004 0.00000 0.30969 D68 -2.84748 0.00000 -0.00005 0.00003 -0.00002 -2.84750 D69 -0.01469 0.00000 0.00003 0.00000 0.00003 -0.01466 D70 3.13761 0.00000 0.00003 0.00000 0.00002 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02643 0.00000 -0.00001 0.00000 -0.00001 -0.02644 D73 2.83194 0.00000 0.00004 -0.00003 0.00001 2.83195 D74 -0.30743 0.00000 0.00004 -0.00003 0.00001 -0.30742 D75 -0.32085 0.00000 0.00004 -0.00002 0.00002 -0.32083 D76 2.82296 0.00000 0.00004 -0.00002 0.00002 2.82298 D77 3.13259 0.00000 0.00000 0.00000 0.00001 3.13260 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01121 0.00000 0.00001 0.00000 0.00001 -0.01120 D80 3.11185 0.00000 0.00001 0.00000 0.00001 3.11186 D81 -3.13623 0.00000 -0.00001 0.00000 0.00000 -3.13624 D82 -0.00115 0.00000 -0.00001 0.00000 -0.00001 -0.00116 D83 0.00754 0.00000 -0.00001 0.00000 -0.00001 0.00753 D84 -3.14056 0.00000 -0.00001 0.00000 -0.00002 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00001 0.00000 0.00001 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00601 0.00000 0.00001 0.00000 0.00001 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00001 0.00000 0.00001 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00001 0.00000 0.00001 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 -0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10964 0.00000 -0.00001 -0.00001 -0.00002 -3.10966 D102 0.02722 0.00000 -0.00001 -0.00001 -0.00002 0.02721 D103 0.00176 0.00000 0.00000 0.00000 -0.00001 0.00176 D104 3.13863 0.00000 -0.00001 0.00000 -0.00001 3.13862 D105 -0.02215 0.00000 0.00001 0.00000 0.00002 -0.02214 D106 3.10871 0.00000 0.00001 0.00001 0.00002 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 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 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-7.754654D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992926 7.927659 6.677262 2 9 0 -2.006949 10.812374 2.835653 3 9 0 2.412104 9.469338 -0.000048 4 8 0 1.072976 8.393413 4.471288 5 7 0 1.117250 11.169741 5.084409 6 7 0 2.151853 10.906584 5.914601 7 7 0 2.699546 12.550990 4.462274 8 7 0 -0.511401 7.358195 6.486241 9 7 0 3.789843 4.281917 11.978556 10 6 0 3.071531 11.759417 5.503002 11 6 0 1.463945 12.145418 4.227287 12 6 0 -0.104873 10.396152 5.145342 13 6 0 -0.064478 9.169027 4.193471 14 6 0 -1.365214 8.319483 4.372191 15 6 0 -1.373826 7.104293 3.433547 16 6 0 -1.499409 7.859323 5.800382 17 6 0 -2.209287 7.235603 8.040538 18 6 0 -0.890965 7.007072 7.765332 19 6 0 2.997877 4.744249 11.268405 20 6 0 0.109671 6.428943 8.681390 21 6 0 -0.108407 6.398406 10.064217 22 6 0 0.832825 5.843572 10.916351 23 6 0 2.017519 5.316158 10.389602 24 6 0 2.251287 5.348914 9.010514 25 6 0 1.300593 5.902578 8.167326 26 6 0 0.062497 9.652374 2.751392 27 6 0 1.188021 9.325410 1.997185 28 6 0 1.313318 9.799612 0.701613 29 6 0 0.353027 10.600212 0.105827 30 6 0 -0.775512 10.932558 0.846869 31 6 0 -0.899202 10.457749 2.141308 32 1 0 4.042651 11.816753 5.974012 33 1 0 0.794385 12.524845 3.468897 34 1 0 0.904577 7.946437 5.320443 35 1 0 -2.219795 8.957102 4.135888 36 1 0 -2.757811 7.021961 8.945746 37 1 0 -1.011590 6.825506 10.485839 38 1 0 0.658234 5.825406 11.985904 39 1 0 3.170005 4.940429 8.605404 40 1 0 1.475408 5.924246 7.098172 41 1 0 1.961310 8.705366 2.430201 42 1 0 0.485541 10.953730 -0.909409 43 1 0 -1.558819 11.555844 0.432538 44 1 0 -0.946215 11.045168 4.900756 45 1 0 -0.210239 10.061458 6.177652 46 1 0 -0.494677 6.482335 3.614658 47 1 0 -2.270456 6.502971 3.599954 48 1 0 -1.365106 7.426716 2.389978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904252 0.000000 3 F 8.727977 5.419683 0.000000 4 O 4.649172 4.244127 4.789961 0.000000 5 N 5.471912 3.865906 5.515407 2.843567 0.000000 6 N 5.993697 5.175367 6.092329 3.092435 1.352359 7 N 7.660652 5.274445 5.430609 4.464443 2.190561 8 N 2.553183 5.243549 7.421303 2.764409 4.375559 9 N 9.348856 12.642877 13.126097 8.980247 10.105154 10 C 7.269037 5.814001 5.996904 4.048288 2.083784 11 C 6.607236 3.969982 5.092226 3.780203 1.344173 12 C 4.096472 3.020894 5.802516 2.419223 1.447666 13 C 4.035594 2.883999 4.879472 1.404479 2.488595 14 C 2.848916 2.997880 5.891245 2.441323 3.846278 15 C 3.717674 3.808961 5.631720 2.953909 5.045659 16 C 1.733257 4.215178 7.178932 2.944301 4.279999 17 C 1.718008 6.318628 9.539279 4.985310 5.939864 18 C 2.539609 6.326727 8.790570 4.077956 5.343041 19 C 8.191606 11.531771 12.233055 7.951254 9.114029 20 C 3.986074 7.607049 9.482223 4.744687 6.035616 21 C 4.704309 8.679845 10.820028 6.054466 7.004738 22 C 6.078623 9.902070 11.610687 6.935286 7.903197 23 C 6.760619 10.171867 11.195956 6.737069 7.951100 24 C 6.292516 9.279594 9.909287 5.591239 7.112128 25 C 4.975495 7.966974 8.981271 4.462820 6.105817 26 C 5.265235 2.373880 3.622785 2.358833 2.976217 27 C 6.429397 3.622419 2.346920 2.646326 3.596876 28 C 7.599759 4.074799 1.344893 4.030585 4.596150 29 C 7.843577 3.614754 2.351571 4.944244 5.068992 30 C 6.923860 2.342252 3.608209 4.795893 4.647101 31 C 5.599992 1.354613 4.065354 3.685075 3.637974 32 H 8.069631 6.888812 6.622569 4.774558 3.125378 33 H 6.765460 3.343804 4.897623 4.260414 2.133172 34 H 4.126965 4.781711 5.735807 0.974274 3.238925 35 H 2.848871 2.275511 6.230798 3.357466 4.114770 36 H 2.453893 7.229403 10.618140 6.047857 6.865137 37 H 4.432346 8.683962 11.343074 6.555804 7.251192 38 H 6.777324 10.756400 12.649796 7.952114 8.740895 39 H 7.114983 9.724742 9.753934 5.780272 7.444162 40 H 4.914960 7.361363 7.989355 3.627568 5.630163 41 H 6.571667 4.511203 2.587078 2.247775 3.718925 42 H 8.877748 4.500886 2.596537 5.987671 6.030884 43 H 7.363217 2.555098 4.506536 5.765312 5.380550 44 H 4.130843 2.333238 6.146496 3.360562 2.075364 45 H 3.542041 3.867945 6.737304 2.709371 2.045898 46 H 4.208296 4.652209 5.517033 2.616022 5.170131 47 H 3.467207 4.384580 6.609516 3.938468 5.954737 48 H 4.613192 3.474661 4.914452 3.348223 5.237584 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473339 6.432086 0.000000 9 N 9.129117 11.227680 7.624285 0.000000 10 C 1.320055 1.359439 5.759767 9.917750 0.000000 11 C 2.203396 1.321520 5.649989 11.283910 2.088248 12 C 2.438260 3.602037 3.345512 9.962203 3.475048 13 C 3.300532 4.376043 2.955613 9.967306 4.273119 14 C 4.630538 5.868223 2.474323 10.036599 5.726831 15 C 5.748344 6.878746 3.182323 10.375281 6.761215 16 C 4.757159 6.436885 1.302954 8.885035 6.016034 17 C 6.084016 8.071799 2.305143 7.760271 7.402096 18 C 5.281112 7.384915 1.379648 6.862048 6.588193 19 C 8.206909 10.361352 6.482040 1.159860 9.080632 20 C 5.645787 7.873236 2.463315 5.387456 6.876679 21 C 6.530831 8.781836 3.726327 4.831208 7.723802 22 C 7.238193 9.493640 4.871027 3.508704 8.325465 23 C 7.162161 9.377695 5.079526 2.595295 8.155083 24 C 6.362567 8.529789 4.247542 3.509261 7.353229 25 C 5.553332 7.738595 2.868483 4.832016 6.673635 26 C 3.993036 4.275876 4.420600 11.308203 4.589692 27 C 4.333039 4.331943 5.187446 11.481901 4.665057 28 C 5.394791 4.861510 6.538504 12.796389 5.475901 29 C 6.088637 5.318865 7.208855 13.881436 6.153335 30 C 5.852525 5.269393 6.681942 13.747289 6.096148 31 C 4.873205 4.766501 5.351267 12.525953 5.363026 32 H 2.099298 2.151368 6.393786 9.638061 1.080838 33 H 3.231555 2.148748 6.124027 12.220185 3.147834 34 H 3.266679 5.016002 1.926164 8.129202 4.389514 35 H 5.106428 6.101022 3.316515 10.930716 6.141670 36 H 6.955785 8.969639 3.347921 7.718649 8.263002 37 H 6.896288 9.101484 4.065800 5.634874 8.114432 38 H 8.056674 10.295894 5.827846 3.491330 9.113973 39 H 6.623599 8.677989 4.887658 3.492275 7.492208 40 H 5.165473 7.236034 2.525486 5.645529 6.256308 41 H 4.125859 4.411705 4.937674 10.680895 4.472352 42 H 7.024666 6.025615 8.283562 14.883922 6.960998 43 H 6.651589 5.946660 7.440743 14.657037 6.869585 44 H 3.262685 3.968796 4.036904 10.875066 4.124941 45 H 2.522482 4.196086 2.737436 9.113410 3.756093 46 H 5.645161 6.910144 3.002233 9.651619 6.643138 47 H 6.656291 7.875471 3.486593 10.576449 7.732311 48 H 6.074656 6.861048 4.184839 11.331552 6.938801 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346061 1.553552 0.000000 14 C 4.760559 2.549270 1.563835 0.000000 15 C 5.839171 3.921329 2.560274 1.535517 0.000000 16 C 5.443042 2.968048 2.521213 1.506481 2.487519 17 C 7.220790 4.774912 4.810224 3.917145 4.683973 18 C 6.668280 4.355243 4.256209 3.668887 4.359698 19 C 10.329937 8.891735 8.888834 8.909356 9.277208 20 C 7.372326 5.318685 5.261160 4.931391 5.495154 21 C 8.340874 6.338557 6.491835 6.137528 6.787145 22 C 9.211686 7.410114 7.553868 7.333998 7.902599 23 C 9.215170 7.603496 7.587579 7.528086 7.942629 24 C 8.348151 6.779797 6.569622 6.589187 6.879343 25 C 7.384013 5.594634 5.322089 5.229819 5.568240 26 C 3.218321 2.512412 1.526217 2.538099 3.003511 27 C 3.605819 3.567766 2.533157 3.629264 3.682330 28 C 4.237437 4.702538 3.806447 4.778961 4.684971 29 C 4.539630 5.064389 4.351027 5.133804 5.126128 30 C 4.232426 4.383420 3.849073 4.427620 4.658809 31 C 3.575472 3.107889 2.562994 3.125090 3.625026 32 H 3.131899 4.461698 5.200892 6.636394 7.615737 33 H 1.080477 2.854903 3.538950 4.812991 5.838217 34 H 4.374852 2.655325 1.924542 2.488031 3.075826 35 H 4.872747 2.750047 2.166477 1.092111 2.154495 36 H 8.144747 5.732915 5.869246 4.953816 5.683884 37 H 8.578998 6.487877 6.781077 6.303467 7.067090 38 H 10.039316 8.262405 8.510237 8.263376 8.882997 39 H 8.601768 7.243049 6.914339 7.064439 7.216426 40 H 6.851649 5.129207 4.619214 4.608390 4.789584 41 H 3.912908 3.807868 2.725421 3.871175 3.833180 42 H 5.363119 6.108968 5.433882 6.185455 6.093987 43 H 4.887210 5.066495 4.698358 5.102194 5.371832 44 H 2.733676 1.090367 2.190345 2.807899 4.226824 45 H 3.309034 1.090314 2.180517 2.761908 4.198675 46 H 6.023457 4.220534 2.781800 2.169517 1.092033 47 H 6.795330 4.715382 3.510905 2.171526 1.092348 48 H 5.800464 4.242378 2.824866 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734891 6.613662 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716932 3.034777 2.503546 3.719584 1.400250 22 C 5.972914 4.411632 3.775461 2.453549 2.420880 23 C 6.316440 5.202717 4.266764 1.435435 2.792161 24 C 5.538485 4.939349 3.764800 2.453791 2.421013 25 C 4.155874 3.756633 2.486853 3.720106 1.399863 26 C 3.866642 6.243144 5.748591 10.258930 6.749638 27 C 4.882213 7.240933 6.555028 10.498483 7.364167 28 C 6.137883 8.534794 7.909063 11.834337 8.745686 29 C 6.585739 8.991423 8.551385 12.879856 9.539340 30 C 5.874190 8.214138 7.955369 12.694174 9.079969 31 C 4.527791 6.848318 6.598248 11.451428 7.747372 32 H 6.812182 8.021483 7.119159 8.896205 7.199078 33 H 5.697755 7.609075 7.193439 11.235007 8.049779 34 H 2.452974 4.195277 3.175509 7.072069 3.772351 35 H 2.120051 4.267313 4.329118 9.790048 5.699087 36 H 3.489708 1.079779 2.208781 6.611403 2.940069 37 H 4.822888 2.753571 2.729226 4.584742 2.161139 38 H 6.859513 5.077130 4.648611 2.675375 3.403673 39 H 6.179928 5.875685 4.633380 2.675759 3.403981 40 H 3.778666 4.023020 2.686510 4.593599 2.150939 41 H 4.904130 7.143526 6.283573 9.740574 6.905653 42 H 7.650927 10.059230 9.629226 13.898512 10.611240 43 H 6.517787 8.773212 8.654895 13.585923 9.854569 44 H 3.356331 5.095720 4.951269 9.787972 6.059507 45 H 2.579475 3.930902 3.509044 8.029975 4.423372 46 H 2.771818 4.805801 4.202438 8.590619 5.102927 47 H 2.697423 4.501031 4.416728 9.468557 5.611727 48 H 3.440355 5.716467 5.412517 10.249766 6.538531 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426713 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005930 9.042506 8.998174 7.904882 6.702700 27 C 8.679002 9.581278 9.337817 8.132025 7.056847 28 C 10.062200 10.964580 10.698336 9.472399 8.421634 29 C 10.818393 11.820459 11.681087 10.510612 9.378348 30 C 10.293837 11.396447 11.419665 10.343292 9.121404 31 C 8.937343 10.064389 10.147787 9.122048 7.867755 32 H 7.957357 8.390982 8.115191 7.366292 6.878006 33 H 9.046907 10.005271 10.067640 9.182922 8.135472 34 H 5.091750 5.978409 5.818366 4.709286 3.526887 35 H 6.793376 8.061466 8.385717 7.534691 6.162446 36 H 2.942641 4.261988 5.272406 5.281509 4.281308 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083861 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147636 40 H 3.395692 3.872714 3.390748 2.142440 1.083569 41 H 8.239174 9.026521 8.651125 7.392589 6.419250 42 H 11.896395 12.887316 12.719938 11.529817 10.419480 43 H 11.021438 12.176220 12.282793 11.252757 9.998130 44 H 6.996831 8.149169 8.469516 7.717605 6.493447 45 H 5.341695 6.429138 6.724679 6.024308 4.851567 46 H 6.461661 7.448826 7.319220 6.159564 4.928073 47 H 6.817044 7.974636 8.117548 7.145080 5.828700 48 H 7.844148 8.946300 8.938154 7.824771 6.542683 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380730 1.390394 0.000000 31 C 1.394883 2.378962 2.720498 2.394067 1.384311 32 H 5.559805 5.492800 6.270271 7.037677 7.091127 33 H 3.049846 3.543623 3.918424 3.899904 3.446010 34 H 3.196771 3.609148 4.993488 5.876985 5.634935 35 H 2.758458 4.040163 4.998696 5.055751 4.099516 36 H 7.296796 8.316127 9.604956 10.031220 9.209457 37 H 8.304607 9.118391 10.487211 11.129027 10.480141 38 H 10.013830 10.597415 11.981598 12.807348 12.337615 39 H 8.131942 8.174649 9.461970 10.592985 10.567289 40 H 5.898283 6.137636 7.480689 8.486300 8.320374 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752660 3.992900 4.928458 4.987721 4.059042 45 H 3.461357 4.469139 5.690061 6.121649 5.430985 46 H 3.332389 3.678419 4.770640 5.476076 5.248239 47 H 4.010170 4.743004 5.666715 5.989905 5.425457 48 H 2.668750 3.205898 3.956661 4.270878 3.875531 31 32 33 34 35 31 C 0.000000 32 H 6.399876 0.000000 33 H 2.983893 4.162718 0.000000 34 H 4.434773 5.025336 4.939857 0.000000 35 H 2.823873 7.125625 4.717939 3.490891 0.000000 36 H 7.845983 8.835582 8.537898 5.235510 5.212386 37 H 9.101484 8.415133 9.218540 5.622232 6.806272 38 H 10.990918 9.137470 10.836993 6.999130 8.928232 39 H 9.422516 7.414146 9.463120 4.995920 8.072186 40 H 7.124740 6.525037 7.563288 2.752348 5.623866 41 H 3.367021 5.154736 4.126624 3.169568 4.522652 42 H 3.386795 7.796109 4.661904 6.930401 6.063035 43 H 2.135603 7.883683 3.961819 6.556505 4.572215 44 H 2.821670 5.161008 2.696174 3.633690 2.562625 45 H 4.113853 4.605388 3.796695 2.539870 3.070296 46 H 4.258910 7.389852 6.180199 2.647869 3.061403 47 H 4.432635 8.586486 6.758209 3.889024 2.512479 48 H 3.076697 7.833361 5.640779 3.742886 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726909 2.457378 0.000000 39 H 6.291868 4.957346 4.303482 0.000000 40 H 4.747489 4.298106 4.956558 2.472105 0.000000 41 H 8.219263 8.790069 10.064971 7.332723 5.455335 42 H 11.095144 12.212096 13.878711 11.571422 9.507728 43 H 9.719485 11.124046 13.085622 11.529147 9.238620 44 H 5.985818 7.000212 8.945362 8.242300 6.075914 45 H 4.836425 5.447387 7.241145 6.598862 4.561281 46 H 5.816655 6.899137 8.475761 6.380824 4.040739 47 H 5.392992 7.007438 8.908450 7.556102 5.157901 48 H 6.714280 8.125847 9.936795 8.085813 5.700265 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475714 5.984672 4.538837 0.000000 45 H 4.538502 7.176816 6.087544 1.771950 0.000000 46 H 3.518050 6.435944 6.082662 4.762077 4.411346 47 H 4.911894 6.909350 6.005870 4.906857 4.853025 48 H 3.563931 5.172105 4.573707 4.424100 4.756265 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319090 0.0729734 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763426755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338864386 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1639 136. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3664 3663. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000370 0.000001641 0.000001041 2 9 0.000000292 0.000001980 0.000001340 3 9 -0.000001945 -0.000000397 -0.000000405 4 8 -0.000000778 -0.000000018 -0.000000373 5 7 0.000001301 -0.000000695 0.000000275 6 7 0.000001431 -0.000000827 -0.000000867 7 7 0.000001843 -0.000001798 -0.000000009 8 7 -0.000000189 -0.000000126 -0.000000172 9 7 -0.000000119 -0.000003434 -0.000002109 10 6 0.000002911 -0.000001484 -0.000000369 11 6 0.000001647 -0.000000361 -0.000000328 12 6 0.000001071 0.000000938 0.000000388 13 6 0.000000091 -0.000000607 0.000000173 14 6 -0.000000588 0.000001365 0.000000664 15 6 -0.000001880 0.000001432 0.000000414 16 6 -0.000000699 0.000001722 0.000000692 17 6 0.000000206 0.000001380 0.000001160 18 6 -0.000000228 0.000000496 0.000000558 19 6 -0.000000024 -0.000002073 -0.000001174 20 6 0.000000081 -0.000000471 -0.000000341 21 6 0.000000420 -0.000000250 0.000000119 22 6 0.000000056 -0.000001048 -0.000000444 23 6 0.000000291 -0.000001974 -0.000001401 24 6 -0.000000700 -0.000001758 -0.000001300 25 6 -0.000000752 -0.000001046 -0.000000888 26 6 -0.000000439 0.000000493 0.000000119 27 6 -0.000001098 -0.000000051 -0.000000053 28 6 -0.000000532 0.000000050 -0.000000870 29 6 -0.000000831 0.000000728 0.000000397 30 6 -0.000000297 0.000001437 0.000000784 31 6 0.000000039 0.000001109 0.000000630 32 1 0.000002430 -0.000002458 -0.000000926 33 1 0.000001781 -0.000000073 0.000000469 34 1 -0.000000354 -0.000000285 -0.000000336 35 1 -0.000000204 0.000001574 0.000001129 36 1 0.000000538 0.000001471 0.000000987 37 1 0.000000994 0.000000187 0.000000212 38 1 0.000000922 -0.000001131 -0.000000435 39 1 -0.000000926 -0.000002170 -0.000001615 40 1 -0.000000977 -0.000000826 -0.000000839 41 1 -0.000001081 -0.000000676 -0.000000552 42 1 -0.000000956 0.000000775 0.000000314 43 1 -0.000000118 0.000001908 0.000001191 44 1 0.000001315 0.000000779 0.000001049 45 1 0.000001297 0.000000238 0.000000391 46 1 -0.000001851 0.000000779 0.000000094 47 1 -0.000001913 0.000002008 0.000000739 48 1 -0.000001849 0.000001545 0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003434 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 0.000000671 RMS 0.000000135 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 DE= -6.95D-10 DEPred=-7.75D-10 R= 8.97D-01 Trust test= 8.97D-01 RLast= 2.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00005 0.00158 0.00241 0.00435 0.00467 Eigenvalues --- 0.00681 0.00922 0.01043 0.01201 0.01368 Eigenvalues --- 0.01635 0.01766 0.01910 0.01946 0.02040 Eigenvalues --- 0.02057 0.02087 0.02117 0.02159 0.02177 Eigenvalues --- 0.02220 0.02224 0.02239 0.02279 0.02316 Eigenvalues --- 0.02338 0.02411 0.02501 0.02581 0.02670 Eigenvalues --- 0.02878 0.02942 0.03308 0.03654 0.04415 Eigenvalues --- 0.04853 0.04995 0.05256 0.05432 0.05539 Eigenvalues --- 0.05645 0.06002 0.06158 0.06696 0.06890 Eigenvalues --- 0.07161 0.08382 0.09003 0.09332 0.11913 Eigenvalues --- 0.12333 0.13575 0.14464 0.14593 0.15171 Eigenvalues --- 0.15253 0.15586 0.15789 0.15859 0.15965 Eigenvalues --- 0.15985 0.16003 0.16142 0.16344 0.17224 Eigenvalues --- 0.18230 0.18481 0.18973 0.19899 0.20624 Eigenvalues --- 0.21173 0.21824 0.22049 0.22283 0.22472 Eigenvalues --- 0.22666 0.23320 0.23627 0.24490 0.24726 Eigenvalues --- 0.24758 0.25135 0.25760 0.26005 0.27181 Eigenvalues --- 0.28808 0.29135 0.29767 0.30882 0.32274 Eigenvalues --- 0.32364 0.32859 0.34172 0.34273 0.34421 Eigenvalues --- 0.34704 0.34725 0.35065 0.35297 0.35437 Eigenvalues --- 0.35484 0.35527 0.35582 0.35674 0.35743 Eigenvalues --- 0.35945 0.36098 0.36349 0.36927 0.37611 Eigenvalues --- 0.38155 0.39186 0.40710 0.41463 0.41994 Eigenvalues --- 0.43116 0.43212 0.43969 0.44238 0.45264 Eigenvalues --- 0.46096 0.46403 0.46664 0.47331 0.47532 Eigenvalues --- 0.48041 0.48898 0.49602 0.50441 0.51651 Eigenvalues --- 0.52077 0.53371 0.53932 0.55646 0.60024 Eigenvalues --- 0.62040 0.65897 1.26725 Eigenvalue 1 is 4.76D-05 Eigenvector: D19 D16 D18 D15 D54 1 -0.23843 -0.23604 -0.19781 -0.19542 0.18842 D73 D56 D63 D55 D57 1 -0.18565 0.18169 0.18000 0.17573 0.16230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 114 113 112 111 110 RFO step: Lambda=-1.18705312D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.47638 0.02779 0.48720 0.01377 -0.00514 Iteration 1 RMS(Cart)= 0.00059628 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00002 0.00002 3.27540 R2 3.24657 0.00000 0.00000 0.00002 0.00002 3.24658 R3 2.55985 0.00000 0.00000 0.00003 0.00003 2.55987 R4 2.54148 0.00000 0.00000 -0.00005 -0.00005 2.54143 R5 2.65408 0.00000 0.00000 -0.00006 -0.00006 2.65402 R6 1.84111 0.00000 0.00000 -0.00004 -0.00004 1.84107 R7 2.55559 0.00000 0.00000 -0.00005 -0.00005 2.55554 R8 2.54012 0.00000 0.00000 0.00001 0.00001 2.54013 R9 2.73569 0.00000 0.00000 -0.00003 -0.00003 2.73567 R10 2.49454 0.00000 0.00000 0.00002 0.00002 2.49456 R11 2.56897 0.00000 0.00000 -0.00002 -0.00002 2.56895 R12 2.49731 0.00000 0.00000 0.00001 0.00001 2.49732 R13 2.46223 0.00000 0.00000 0.00001 0.00001 2.46224 R14 2.60716 0.00000 0.00000 -0.00003 -0.00003 2.60713 R15 2.19182 0.00000 0.00000 -0.00001 -0.00001 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00001 0.00001 2.04182 R18 2.93579 0.00000 0.00000 0.00004 0.00004 2.93583 R19 2.06050 0.00000 0.00000 -0.00002 -0.00002 2.06047 R20 2.06039 0.00000 0.00000 -0.00001 -0.00001 2.06038 R21 2.95522 0.00000 0.00000 -0.00001 -0.00001 2.95521 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 -0.00003 -0.00003 2.90168 R24 2.84684 0.00000 0.00000 0.00003 0.00003 2.84687 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06364 0.00000 0.00000 0.00001 0.00001 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06412 R29 2.58135 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00001 0.00001 2.78674 R32 2.71258 0.00000 0.00000 0.00006 0.00006 2.71264 R33 2.64609 0.00000 0.00000 0.00002 0.00002 2.64611 R34 2.64536 0.00000 0.00000 0.00001 0.00001 2.64536 R35 2.61841 0.00000 0.00000 -0.00002 -0.00002 2.61839 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00004 0.00004 2.64507 R38 2.04820 0.00000 0.00000 0.00001 0.00001 2.04821 R39 2.64400 0.00000 0.00000 0.00003 0.00003 2.64403 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 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 2.63380 0.00000 0.00000 0.00002 0.00002 2.63383 R44 2.63595 0.00000 0.00000 0.00002 0.00002 2.63596 R45 2.61785 0.00000 0.00000 0.00002 0.00002 2.61787 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 -0.00001 -0.00001 2.61716 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00001 0.00001 1.56333 A2 1.86062 0.00000 0.00000 -0.00001 -0.00001 1.86060 A3 1.91280 0.00000 0.00000 -0.00002 -0.00002 1.91278 A4 2.11300 0.00000 0.00000 -0.00006 -0.00006 2.11294 A5 2.25552 0.00000 0.00000 0.00007 0.00007 2.25559 A6 1.78838 0.00000 0.00000 0.00004 0.00004 1.78842 A7 1.78572 0.00000 0.00000 0.00001 0.00001 1.78573 A8 1.95766 0.00000 0.00000 -0.00002 -0.00002 1.95764 A9 2.00893 0.00000 0.00000 -0.00003 -0.00003 2.00890 A10 2.12277 0.00000 0.00000 0.00001 0.00001 2.12278 A11 2.15146 0.00000 0.00000 0.00002 0.00002 2.15148 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 -0.00002 -0.00002 2.14435 A14 2.20985 0.00000 0.00000 0.00002 0.00002 2.20987 A15 1.95449 0.00000 0.00000 -0.00010 -0.00010 1.95439 A16 1.90063 0.00000 0.00000 0.00009 0.00009 1.90072 A17 1.86029 0.00000 0.00000 -0.00001 -0.00002 1.86027 A18 1.93134 0.00000 0.00000 0.00007 0.00008 1.93142 A19 1.91788 0.00000 0.00000 -0.00008 -0.00008 1.91779 A20 1.89709 0.00000 0.00000 0.00003 0.00004 1.89712 A21 1.91353 0.00000 0.00000 0.00001 0.00001 1.91354 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86964 0.00000 0.00000 -0.00004 -0.00004 1.86960 A24 1.91500 0.00000 0.00000 0.00008 0.00008 1.91509 A25 1.90810 0.00000 0.00000 0.00005 0.00005 1.90814 A26 1.92754 0.00000 0.00000 -0.00008 -0.00008 1.92746 A27 1.94413 0.00000 0.00000 -0.00010 -0.00010 1.94403 A28 1.92663 0.00000 0.00000 0.00009 0.00009 1.92672 A29 1.88489 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91483 0.00000 0.00000 -0.00001 -0.00001 1.91482 A31 1.90222 0.00000 0.00000 -0.00002 -0.00002 1.90220 A32 1.88995 0.00000 0.00000 0.00003 0.00003 1.88998 A33 1.92286 0.00000 0.00000 -0.00002 -0.00002 1.92284 A34 1.92530 0.00000 0.00000 -0.00001 -0.00001 1.92529 A35 1.92877 0.00000 0.00000 0.00001 0.00001 1.92878 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00001 0.00001 1.89669 A38 1.89082 0.00000 0.00000 0.00001 0.00001 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 -0.00003 -0.00002 2.14637 A41 2.15192 0.00000 0.00000 0.00003 0.00003 2.15195 A42 1.92595 0.00000 0.00000 -0.00003 -0.00003 1.92592 A43 2.10973 0.00000 0.00000 -0.00002 -0.00002 2.10971 A44 2.24729 0.00000 0.00000 0.00005 0.00005 2.24734 A45 1.99295 0.00000 0.00000 0.00005 0.00005 1.99299 A46 2.08175 0.00000 0.00000 0.00003 0.00003 2.08178 A47 2.20844 0.00000 0.00000 -0.00007 -0.00007 2.20837 A48 2.11336 0.00000 0.00000 -0.00004 -0.00004 2.11332 A49 2.09043 0.00000 0.00000 0.00002 0.00002 2.09045 A50 2.07939 0.00000 0.00000 0.00002 0.00002 2.07941 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 -0.00001 -0.00001 2.10028 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07645 A54 2.08794 0.00000 0.00000 -0.00002 -0.00002 2.08792 A55 2.09921 0.00000 0.00000 0.00002 0.00002 2.09923 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 -0.00002 -0.00002 2.09183 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00002 0.00002 2.09850 A60 2.08788 0.00000 0.00000 -0.00002 -0.00002 2.08786 A61 2.09572 0.00000 0.00000 0.00001 0.00001 2.09573 A62 2.09958 0.00000 0.00000 0.00001 0.00001 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00002 0.00002 2.08529 A65 2.09157 0.00000 0.00000 -0.00002 -0.00002 2.09155 A66 2.09924 0.00000 0.00000 0.00004 0.00004 2.09929 A67 2.13976 0.00000 0.00000 -0.00002 -0.00002 2.13973 A68 2.04377 0.00000 0.00000 -0.00002 -0.00002 2.04375 A69 2.09303 0.00000 0.00000 0.00001 0.00001 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00001 0.00001 2.07604 A74 2.13825 0.00000 0.00000 -0.00001 -0.00001 2.13823 A75 2.06200 0.00000 0.00000 0.00002 0.00002 2.06203 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 -0.00003 -0.00003 2.11860 A78 2.08163 0.00000 0.00000 -0.00001 -0.00001 2.08163 A79 2.11828 0.00000 0.00000 -0.00001 -0.00001 2.11827 A80 2.08327 0.00000 0.00000 0.00002 0.00002 2.08329 A81 2.08377 0.00000 0.00000 -0.00002 -0.00002 2.08375 A82 2.05169 0.00000 0.00000 0.00001 0.00001 2.05170 A83 2.14768 0.00000 0.00000 0.00001 0.00001 2.14768 A84 3.14150 0.00000 0.00000 0.00011 0.00011 3.14161 A85 3.14188 0.00000 0.00001 -0.00003 -0.00002 3.14186 D1 0.00025 0.00000 0.00000 0.00026 0.00026 0.00051 D2 3.12761 0.00000 0.00000 0.00022 0.00022 3.12782 D3 0.00807 0.00000 0.00000 -0.00021 -0.00021 0.00786 D4 -3.11310 0.00000 0.00000 -0.00015 -0.00015 -3.11325 D5 1.26447 0.00000 0.00000 -0.00003 -0.00003 1.26444 D6 -0.84896 0.00000 0.00000 -0.00013 -0.00013 -0.84909 D7 -2.95000 0.00000 0.00000 0.00001 0.00001 -2.94999 D8 0.00508 0.00000 0.00000 -0.00006 -0.00006 0.00502 D9 3.08667 0.00000 -0.00001 -0.00005 -0.00006 3.08662 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 -0.00002 -0.00002 -3.14016 D12 -3.08132 0.00000 0.00001 0.00000 0.00001 -3.08131 D13 0.06781 0.00000 0.00001 -0.00003 -0.00002 0.06779 D14 -1.58258 0.00000 -0.00001 -0.00028 -0.00029 -1.58287 D15 2.55898 0.00000 -0.00001 -0.00036 -0.00038 2.55861 D16 0.51528 0.00000 -0.00001 -0.00044 -0.00045 0.51483 D17 1.48602 0.00000 -0.00002 -0.00027 -0.00029 1.48573 D18 -0.65560 0.00000 -0.00002 -0.00036 -0.00038 -0.65598 D19 -2.69930 0.00000 -0.00002 -0.00043 -0.00046 -2.69976 D20 -0.00262 0.00000 0.00000 0.00010 0.00010 -0.00252 D21 3.13199 0.00000 0.00000 0.00004 0.00004 3.13204 D22 -0.00085 0.00000 0.00000 -0.00010 -0.00010 -0.00095 D23 -3.13534 0.00000 0.00000 -0.00004 -0.00004 -3.13538 D24 0.00412 0.00000 0.00000 0.00005 0.00006 0.00417 D25 3.13783 0.00000 0.00000 0.00008 0.00008 3.13790 D26 -0.00852 0.00000 0.00000 -0.00023 -0.00023 -0.00875 D27 -3.13582 0.00000 0.00000 -0.00018 -0.00019 -3.13601 D28 0.01515 0.00000 0.00000 0.00006 0.00006 0.01521 D29 -3.13630 0.00000 0.00000 0.00022 0.00022 -3.13608 D30 0.95273 0.00000 -0.00001 -0.00025 -0.00025 0.95247 D31 3.07486 0.00000 -0.00001 -0.00021 -0.00021 3.07464 D32 -1.09202 0.00000 -0.00001 -0.00023 -0.00023 -1.09225 D33 3.07681 0.00000 0.00000 -0.00015 -0.00016 3.07665 D34 -1.08424 0.00000 0.00000 -0.00011 -0.00011 -1.08436 D35 1.03207 0.00000 0.00000 -0.00013 -0.00014 1.03193 D36 -1.11122 0.00000 0.00000 -0.00011 -0.00012 -1.11134 D37 1.01091 0.00000 0.00000 -0.00007 -0.00008 1.01083 D38 3.12722 0.00000 0.00000 -0.00010 -0.00010 3.12712 D39 -1.04234 0.00000 0.00000 0.00004 0.00005 -1.04229 D40 1.08945 0.00000 0.00000 0.00002 0.00003 1.08948 D41 -3.13060 0.00000 0.00000 0.00012 0.00012 -3.13048 D42 3.12829 0.00000 0.00001 -0.00002 -0.00001 3.12828 D43 -1.02311 0.00000 0.00001 -0.00003 -0.00003 -1.02314 D44 1.04002 0.00000 0.00001 0.00006 0.00007 1.04008 D45 1.02372 0.00000 0.00000 -0.00007 -0.00007 1.02365 D46 -3.12767 0.00000 0.00000 -0.00009 -0.00009 -3.12776 D47 -1.06455 0.00000 0.00000 0.00000 0.00001 -1.06454 D48 -0.02879 0.00000 0.00000 0.00019 0.00019 -0.02860 D49 -3.13850 0.00000 0.00001 0.00001 0.00002 -3.13848 D50 2.04345 0.00000 0.00000 0.00020 0.00020 2.04365 D51 -1.06626 0.00000 0.00000 0.00002 0.00003 -1.06623 D52 -2.13104 0.00000 0.00000 0.00028 0.00028 -2.13076 D53 1.04244 0.00000 0.00001 0.00010 0.00011 1.04254 D54 1.00705 0.00000 0.00001 0.00033 0.00034 1.00739 D55 3.10352 0.00000 0.00001 0.00031 0.00032 3.10383 D56 -1.08916 0.00000 0.00001 0.00032 0.00033 -1.08884 D57 -1.13154 0.00000 0.00001 0.00029 0.00030 -1.13124 D58 0.96493 0.00000 0.00001 0.00027 0.00028 0.96520 D59 3.05543 0.00000 0.00001 0.00028 0.00029 3.05572 D60 3.08502 0.00000 0.00001 0.00028 0.00028 3.08530 D61 -1.10170 0.00000 0.00001 0.00026 0.00026 -1.10144 D62 0.98880 0.00000 0.00001 0.00027 0.00027 0.98907 D63 2.36972 0.00000 -0.00002 0.00034 0.00032 2.37004 D64 -0.78747 0.00000 -0.00002 0.00030 0.00028 -0.78719 D65 -1.76452 0.00000 -0.00002 0.00027 0.00025 -1.76427 D66 1.36148 0.00000 -0.00002 0.00023 0.00021 1.36169 D67 0.30969 0.00000 -0.00002 0.00026 0.00024 0.30993 D68 -2.84750 0.00000 -0.00002 0.00021 0.00019 -2.84730 D69 -0.01466 0.00000 0.00000 0.00014 0.00013 -0.01453 D70 3.13763 0.00000 0.00000 -0.00004 -0.00004 3.13759 D71 3.10445 0.00000 0.00000 0.00006 0.00006 3.10452 D72 -0.02644 0.00000 0.00000 -0.00011 -0.00011 -0.02655 D73 2.83195 0.00000 0.00002 -0.00033 -0.00030 2.83165 D74 -0.30742 0.00000 0.00003 -0.00029 -0.00026 -0.30768 D75 -0.32083 0.00000 0.00003 -0.00014 -0.00012 -0.32095 D76 2.82298 0.00000 0.00003 -0.00010 -0.00008 2.82290 D77 3.13260 0.00000 0.00000 0.00008 0.00008 3.13268 D78 -0.02753 0.00000 0.00000 0.00004 0.00004 -0.02749 D79 -0.01120 0.00000 0.00000 0.00004 0.00004 -0.01116 D80 3.11186 0.00000 0.00000 -0.00001 0.00000 3.11185 D81 -3.13624 0.00000 0.00000 -0.00010 -0.00010 -3.13634 D82 -0.00116 0.00000 0.00000 -0.00003 -0.00003 -0.00119 D83 0.00753 0.00000 0.00000 -0.00006 -0.00006 0.00747 D84 -3.14058 0.00000 0.00000 0.00001 0.00001 -3.14057 D85 0.00728 0.00000 0.00000 0.00002 0.00002 0.00729 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00006 0.00006 -3.11597 D88 0.01590 0.00000 0.00000 0.00004 0.00004 0.01594 D89 3.13797 0.00000 0.00000 -0.00003 -0.00003 3.13794 D90 0.00040 0.00000 0.00000 -0.00005 -0.00005 0.00034 D91 0.00602 0.00000 0.00000 -0.00001 -0.00001 0.00601 D92 -3.13155 0.00000 0.00000 -0.00004 -0.00004 -3.13159 D93 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D94 0.00318 0.00000 0.00000 -0.00001 -0.00001 0.00317 D95 -0.00401 0.00000 0.00000 0.00003 0.00003 -0.00397 D96 3.14075 0.00000 0.00000 0.00002 0.00001 3.14077 D97 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D98 -3.13507 0.00000 0.00000 -0.00005 -0.00005 -3.13511 D99 3.13840 0.00000 0.00000 0.00004 0.00004 3.13844 D100 0.00335 0.00000 0.00000 -0.00003 -0.00003 0.00332 D101 -3.10966 0.00000 0.00000 -0.00013 -0.00013 -3.10979 D102 0.02721 0.00000 0.00000 -0.00011 -0.00011 0.02709 D103 0.00176 0.00000 0.00000 0.00003 0.00003 0.00179 D104 3.13862 0.00000 0.00000 0.00005 0.00005 3.13868 D105 -0.02214 0.00000 0.00000 0.00012 0.00011 -0.02202 D106 3.10873 0.00000 0.00000 0.00003 0.00003 3.10876 D107 -3.13280 0.00000 0.00000 -0.00005 -0.00005 -3.13285 D108 -0.00193 0.00000 0.00000 -0.00014 -0.00014 -0.00207 D109 3.13917 0.00000 0.00000 0.00004 0.00004 3.13921 D110 -0.00043 0.00000 0.00000 0.00008 0.00008 -0.00036 D111 0.00234 0.00000 0.00000 0.00002 0.00002 0.00235 D112 -3.13727 0.00000 0.00000 0.00006 0.00006 -3.13721 D113 -3.14042 0.00000 0.00000 -0.00005 -0.00004 -3.14047 D114 0.00063 0.00000 0.00000 -0.00002 -0.00002 0.00060 D115 -0.00083 0.00000 0.00000 -0.00008 -0.00008 -0.00091 D116 3.14022 0.00000 0.00000 -0.00006 -0.00006 3.14016 D117 0.00069 0.00000 0.00000 -0.00002 -0.00002 0.00067 D118 3.14116 0.00000 0.00000 0.00003 0.00003 3.14119 D119 -3.14036 0.00000 0.00000 -0.00004 -0.00004 -3.14040 D120 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D121 3.13176 0.00000 0.00000 0.00005 0.00005 3.13181 D122 0.00071 0.00000 0.00000 0.00013 0.00013 0.00085 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00008 0.00008 -3.13970 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002843 0.000006 NO RMS Displacement 0.000596 0.000004 NO Predicted change in Energy=-3.110543D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993141 7.926672 6.676800 2 9 0 -2.006970 10.812772 2.836102 3 9 0 2.411287 9.469222 -0.000599 4 8 0 1.072926 8.393395 4.470993 5 7 0 1.117534 11.169351 5.084698 6 7 0 2.151855 10.905997 5.915135 7 7 0 2.700384 12.550087 4.462802 8 7 0 -0.511427 7.357911 6.486008 9 7 0 3.790150 4.283421 11.979104 10 6 0 3.071928 11.758470 5.503639 11 6 0 1.464716 12.144847 4.227561 12 6 0 -0.104775 10.396069 5.145498 13 6 0 -0.064512 9.169068 4.193429 14 6 0 -1.365229 8.319481 4.372033 15 6 0 -1.373734 7.104526 3.433110 16 6 0 -1.499468 7.858954 5.800121 17 6 0 -2.209425 7.234880 8.040177 18 6 0 -0.891045 7.006643 7.765027 19 6 0 2.998050 4.745404 11.268884 20 6 0 0.109638 6.428837 8.681247 21 6 0 -0.108545 6.398565 10.064073 22 6 0 0.832732 5.844136 10.916403 23 6 0 2.017604 5.316880 10.389843 24 6 0 2.251463 5.349336 9.010747 25 6 0 1.300694 5.902582 8.167371 26 6 0 0.062344 9.652552 2.751391 27 6 0 1.187662 9.325446 1.996914 28 6 0 1.312747 9.799668 0.701318 29 6 0 0.352479 10.600494 0.105814 30 6 0 -0.775852 10.932984 0.847098 31 6 0 -0.899389 10.458058 2.141511 32 1 0 4.042969 11.815526 5.974840 33 1 0 0.795432 12.524367 3.468965 34 1 0 0.904614 7.946330 5.320095 35 1 0 -2.219835 8.957107 4.135813 36 1 0 -2.757986 7.021129 8.945337 37 1 0 -1.011839 6.825597 10.485521 38 1 0 0.658078 5.826164 11.985956 39 1 0 3.170309 4.940961 8.605799 40 1 0 1.475599 5.924053 7.098232 41 1 0 1.960950 8.705261 2.429731 42 1 0 0.484830 10.954073 -0.909418 43 1 0 -1.559130 11.556430 0.432953 44 1 0 -0.946005 11.045267 4.901061 45 1 0 -0.210155 10.061148 6.177726 46 1 0 -0.494708 6.482421 3.614338 47 1 0 -2.270481 6.503279 3.599146 48 1 0 -1.364687 7.427186 2.389610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904393 0.000000 3 F 8.727827 5.419686 0.000000 4 O 4.649336 4.244056 4.789963 0.000000 5 N 5.472422 3.865987 5.515839 2.843335 0.000000 6 N 5.993955 5.175420 6.093237 3.092378 1.352332 7 N 7.661200 5.274808 5.431138 4.463941 2.190571 8 N 2.553194 5.243523 7.421318 2.764541 4.375415 9 N 9.348837 12.642528 13.126579 8.980364 10.104046 10 C 7.269391 5.814233 5.997812 4.047974 2.083802 11 C 6.607894 3.970288 5.092377 3.779702 1.344177 12 C 4.097008 3.020811 5.802752 2.419223 1.447653 13 C 4.035783 2.883963 4.879503 1.404448 2.488519 14 C 2.848920 2.997903 5.891001 2.441282 3.846266 15 C 3.717517 3.809002 5.631032 2.953731 5.045489 16 C 1.733267 4.215212 7.178811 2.944388 4.280100 17 C 1.718018 6.318600 9.539253 4.985485 5.939998 18 C 2.539588 6.326628 8.790600 4.078104 5.342911 19 C 8.191586 11.531479 12.233561 7.951433 9.113046 20 C 3.986046 7.606882 9.482404 4.744856 6.035188 21 C 4.704213 8.679447 10.820171 6.054566 7.004130 22 C 6.078528 9.901643 11.610944 6.935397 7.902393 23 C 6.760568 10.171580 11.196348 6.737221 7.950227 24 C 6.292523 9.279528 9.909762 5.591478 7.111416 25 C 4.975517 7.966998 8.981653 4.463098 6.105349 26 C 5.265310 2.373889 3.622788 2.358767 2.976311 27 C 6.429387 3.622437 2.346911 2.646308 3.597126 28 C 7.599682 4.074825 1.344869 4.030578 4.596538 29 C 7.843491 3.614766 2.351551 4.944200 5.069339 30 C 6.923850 2.342272 3.608191 4.795842 4.647368 31 C 5.600050 1.354627 4.065342 3.685016 3.638167 32 H 8.069869 6.889046 6.623700 4.774274 3.125391 33 H 6.766262 3.344179 4.897221 4.259811 2.133170 34 H 4.127170 4.781635 5.735769 0.974254 3.238613 35 H 2.848932 2.275534 6.230526 3.357438 4.114904 36 H 2.453888 7.229339 10.618113 6.048038 6.865270 37 H 4.432187 8.683402 11.343071 6.555821 7.250608 38 H 6.777217 10.755862 12.650024 7.952198 8.740029 39 H 7.115029 9.724803 9.754556 5.780566 7.443445 40 H 4.915052 7.361632 7.989815 3.627973 5.629892 41 H 6.571668 4.511223 2.587072 2.247798 3.719132 42 H 8.877620 4.500883 2.596530 5.987633 6.031259 43 H 7.363230 2.555134 4.506508 5.765264 5.380808 44 H 4.131543 2.333187 6.146674 3.360576 2.075407 45 H 3.542608 3.867808 6.737510 2.709361 2.045869 46 H 4.207934 4.652369 5.516662 2.615943 5.169971 47 H 3.467022 4.384451 6.608626 3.938404 5.954640 48 H 4.613171 3.474778 4.913349 3.347786 5.237244 6 7 8 9 10 6 N 0.000000 7 N 2.261236 0.000000 8 N 4.473017 6.431779 0.000000 9 N 9.127663 11.225869 7.624314 0.000000 10 C 1.320066 1.359428 5.759375 9.915838 0.000000 11 C 2.203365 1.321527 5.649821 11.282556 2.088251 12 C 2.438185 3.602052 3.345555 9.961580 3.475031 13 C 3.300528 4.375900 2.955662 9.967181 4.273045 14 C 4.630455 5.868175 2.474365 10.036694 5.726739 15 C 5.748166 6.878432 3.182446 10.375854 6.760931 16 C 4.757086 6.436917 1.302962 8.885062 6.015961 17 C 6.083886 8.071881 2.305163 7.760229 7.401999 18 C 5.280749 7.384634 1.379634 6.862067 6.587784 19 C 8.205583 10.359751 6.482094 1.159854 9.078910 20 C 5.645085 7.872544 2.463327 5.387470 6.875852 21 C 6.529934 8.780976 3.726286 4.831253 7.722794 22 C 7.237071 9.492464 4.871004 3.508773 8.324143 23 C 7.160954 9.376315 5.079541 2.595324 8.153568 24 C 6.361543 8.528549 4.247617 3.509255 7.351869 25 C 5.552586 7.737719 2.868580 4.832016 6.672644 26 C 3.993302 4.275966 4.420628 11.308174 4.589919 27 C 4.333621 4.332117 5.187490 11.482120 4.665532 28 C 5.395550 4.862006 6.538534 12.796678 5.476670 29 C 6.089278 5.319485 7.208852 13.881571 6.154091 30 C 5.852965 5.269967 6.681943 13.747240 6.096738 31 C 4.873497 4.766900 5.351269 12.525819 5.363425 32 H 2.099314 2.151366 6.393289 9.635751 1.080836 33 H 3.231525 2.148771 6.123945 12.219002 3.147845 34 H 3.266392 5.015408 1.926334 8.129307 4.389004 35 H 5.106450 6.101228 3.316550 10.930713 6.141770 36 H 6.955636 8.969744 3.347947 7.718606 8.262904 37 H 6.895437 9.100743 4.065696 5.634940 8.113541 38 H 8.055491 10.294659 5.827814 3.491415 9.112594 39 H 6.622580 8.676638 4.887775 3.492241 7.490761 40 H 5.164960 7.235324 2.525677 5.645505 6.255511 41 H 4.126467 4.411669 4.937751 10.681253 4.472725 42 H 7.025369 6.026333 8.283552 14.884110 6.961856 43 H 6.651977 5.947310 7.440747 14.656912 6.870180 44 H 3.262588 3.968968 4.037017 10.874393 4.124990 45 H 2.522264 4.196072 2.737388 9.112659 3.755977 46 H 5.644998 6.909781 3.002208 9.652198 6.642820 47 H 6.656184 7.875232 3.486923 10.577462 7.732106 48 H 6.074334 6.860543 4.184892 11.331990 6.938354 11 12 13 14 15 11 C 0.000000 12 C 2.522723 0.000000 13 C 3.345888 1.553573 0.000000 14 C 4.760556 2.549355 1.563829 0.000000 15 C 5.838902 3.921324 2.560171 1.535501 0.000000 16 C 5.443180 2.968275 2.521300 1.506499 2.487511 17 C 7.221020 4.775127 4.810323 3.917180 4.684062 18 C 6.668165 4.355269 4.256237 3.668897 4.359826 19 C 10.328752 8.891198 8.888766 8.909477 9.277786 20 C 7.371861 5.318499 5.261151 4.931439 5.495443 21 C 8.340250 6.338173 6.491693 6.137465 6.787397 22 C 9.210807 7.409613 7.553714 7.333971 7.902958 23 C 9.214149 7.603013 7.587497 7.528160 7.943109 24 C 8.347264 6.779494 6.569677 6.589377 6.879883 25 C 7.383420 5.594506 5.322212 5.230022 5.568704 26 C 3.218269 2.512468 1.526212 2.538016 3.003248 27 C 3.605768 3.567941 2.533194 3.629106 3.681832 28 C 4.237611 4.702743 3.806486 4.778772 4.684405 29 C 4.539923 5.064512 4.351030 5.133631 5.125670 30 C 4.232763 4.383476 3.849069 4.427520 4.658541 31 C 3.575731 3.107924 2.562983 3.125020 3.624832 32 H 3.131904 4.461664 5.200824 6.636258 7.615417 33 H 1.080484 2.854958 3.538699 4.813010 5.837914 34 H 4.374345 2.655292 1.924492 2.488021 3.075746 35 H 4.872989 2.750192 2.166486 1.092117 2.154469 36 H 8.145006 5.733109 5.869333 4.953847 5.683992 37 H 8.578450 6.487441 6.780834 6.303277 7.067197 38 H 10.038382 8.261831 8.510030 8.263305 8.883335 39 H 8.600813 7.242794 6.914475 7.064720 7.217067 40 H 6.851216 5.129297 4.619518 4.608746 4.790129 41 H 3.912696 3.808076 2.725480 3.871024 3.832654 42 H 5.363457 6.109092 5.433881 6.185266 6.093506 43 H 4.887630 5.066524 4.698357 5.102136 5.371662 44 H 2.733909 1.090356 2.190411 2.808119 4.226970 45 H 3.309100 1.090309 2.180472 2.761907 4.198624 46 H 6.023160 4.220562 2.781814 2.169493 1.092037 47 H 6.795137 4.715432 3.510826 2.171502 1.092347 48 H 5.799993 4.242236 2.824601 2.173981 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431329 0.000000 18 C 2.226538 1.365989 0.000000 19 C 7.734936 6.613610 5.702217 0.000000 20 C 3.596575 2.537466 1.474681 4.227616 0.000000 21 C 4.716851 3.034678 2.503532 3.719603 1.400259 22 C 5.972855 4.411526 3.775446 2.453581 2.420880 23 C 6.316446 5.202637 4.266754 1.435470 2.792146 24 C 5.538573 4.939312 3.764816 2.453836 2.421013 25 C 4.155981 3.756612 2.486875 3.720143 1.399866 26 C 3.866653 6.243183 5.748595 10.258956 6.749650 27 C 4.882176 7.240973 6.555074 10.498749 7.364292 28 C 6.137810 8.534792 7.909088 11.834665 8.745813 29 C 6.585657 8.991375 8.551355 12.880034 9.539379 30 C 5.874156 8.214103 7.955323 12.694176 9.079941 31 C 4.527788 6.848309 6.598202 11.451349 7.747316 32 H 6.812018 8.021245 7.118611 8.894121 7.198066 33 H 5.697977 7.609456 7.193444 11.233991 8.049453 34 H 2.453094 4.195503 3.175704 7.072235 3.772548 35 H 2.120092 4.267345 4.329110 9.790071 5.699085 36 H 3.489729 1.079780 2.208803 6.611335 2.940038 37 H 4.822716 2.753440 2.729186 4.584765 2.161142 38 H 6.859431 5.077029 4.648607 2.675389 3.403689 39 H 6.180075 5.875673 4.633415 2.675806 3.403994 40 H 3.778884 4.023050 2.686563 4.593627 2.150952 41 H 4.904106 7.143609 6.283675 9.740980 6.905861 42 H 7.650824 10.059158 9.629187 13.898737 10.611286 43 H 6.517774 8.773171 8.654838 13.585852 9.854509 44 H 3.356668 5.096011 4.951344 9.787391 6.059342 45 H 2.579646 3.931106 3.509008 8.029297 4.423073 46 H 2.771648 4.805674 4.202394 8.591197 5.103105 47 H 2.697518 4.501302 4.417101 9.469553 5.612331 48 H 3.440374 5.716596 5.412606 10.250217 6.538734 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 2.407629 1.399710 0.000000 24 C 2.789268 2.426757 1.399160 0.000000 25 C 2.414421 2.789190 2.407569 1.386119 0.000000 26 C 8.005807 9.042398 8.998169 7.905028 6.702883 27 C 8.679045 9.581377 9.338022 8.132342 7.057147 28 C 10.062244 10.964698 10.698585 9.472764 8.421958 29 C 10.818303 11.820424 11.681202 10.510882 9.378604 30 C 10.293632 11.396263 11.419632 10.343449 9.121589 31 C 8.937108 10.064156 10.147686 9.122133 7.867892 32 H 7.956152 8.389408 8.113368 7.364635 6.876785 33 H 9.046440 10.004560 10.066783 9.182182 8.135008 34 H 5.091895 5.978549 5.818513 4.709490 3.527148 35 H 6.793228 8.061337 8.385704 7.534820 6.162606 36 H 2.942566 4.261886 5.272317 5.281454 4.281269 37 H 1.084396 2.133393 3.385692 3.873428 3.401997 38 H 2.146856 1.083868 2.157605 3.408534 3.873033 39 H 3.873249 3.408648 2.157048 1.083988 2.147649 40 H 3.395716 3.872737 3.390742 2.142423 1.083564 41 H 8.239347 9.026767 8.651458 7.392998 6.419616 42 H 11.896312 12.887301 12.720088 11.530124 10.419755 43 H 11.021172 12.175961 12.282698 11.252875 9.998291 44 H 6.996418 8.148620 8.469010 7.717316 6.493355 45 H 5.341210 6.428519 6.724055 6.023848 4.851291 46 H 6.461829 7.449138 7.319677 6.160079 4.928468 47 H 6.817639 7.975377 8.118422 7.145977 5.829477 48 H 7.844318 8.946558 8.938513 7.825181 6.543027 26 27 28 29 30 26 C 0.000000 27 C 1.393762 0.000000 28 C 2.405816 1.385317 0.000000 29 C 2.825217 2.428897 1.384941 0.000000 30 C 2.443032 2.785972 2.380736 1.390390 0.000000 31 C 1.394891 2.378970 2.720510 2.394060 1.384312 32 H 5.560077 5.493375 6.271190 7.038572 7.091802 33 H 3.049533 3.543145 3.918095 3.899780 3.446102 34 H 3.196694 3.609101 4.993449 5.876918 5.634871 35 H 2.758371 4.039999 4.998480 5.055533 4.099368 36 H 7.296823 8.316165 9.604947 10.031153 9.209394 37 H 8.304356 9.118306 10.487108 11.128771 10.479767 38 H 10.013658 10.597471 11.981668 12.807240 12.337338 39 H 8.132198 8.175082 9.462473 10.593405 10.567590 40 H 5.898647 6.138064 7.481138 8.486720 8.320763 41 H 2.146050 1.081635 2.145997 3.402892 3.867500 42 H 3.908193 3.404874 2.147689 1.083157 2.162201 43 H 3.410144 3.868867 3.377264 2.162194 1.083386 44 H 2.752727 3.993043 4.928623 4.987814 4.059086 45 H 3.461355 4.469266 5.690224 6.121730 5.430995 46 H 3.332375 3.678209 4.770399 5.475947 5.248254 47 H 4.009823 4.742417 5.665961 5.989195 5.424939 48 H 2.668251 3.205010 3.955712 4.270161 3.875138 31 32 33 34 35 31 C 0.000000 32 H 6.400315 0.000000 33 H 2.983988 4.162735 0.000000 34 H 4.434704 5.024803 4.939335 0.000000 35 H 2.823769 7.125678 4.718248 3.490899 0.000000 36 H 7.845949 8.835332 8.538329 5.235744 5.212403 37 H 9.101095 8.414079 9.218149 5.622318 6.805982 38 H 10.990598 9.135834 10.836232 6.999256 8.928042 39 H 9.422729 7.412362 9.462302 4.996145 8.072413 40 H 7.125087 6.524021 7.562960 2.752708 5.624196 41 H 3.367032 5.155226 4.126016 3.169547 4.522511 42 H 3.386777 7.797145 4.661817 6.930337 6.062791 43 H 2.135615 7.884362 3.962100 6.556448 4.572109 44 H 2.821720 5.161023 2.696524 3.633703 2.562940 45 H 4.113832 4.605222 3.796846 2.539822 3.070363 46 H 4.258953 7.389485 6.179864 2.647780 3.061385 47 H 4.432254 8.586241 6.757978 3.889124 2.512339 48 H 3.076401 7.832889 5.640247 3.742590 2.474099 36 37 38 39 40 36 H 0.000000 37 H 2.336542 0.000000 38 H 4.726817 2.457395 0.000000 39 H 6.291826 4.957375 4.303527 0.000000 40 H 4.747486 4.298123 4.956588 2.472098 0.000000 41 H 8.219354 8.790129 10.065193 7.333234 5.455785 42 H 11.095049 12.211837 13.878621 11.571891 9.508164 43 H 9.719408 11.123598 13.085252 11.529416 9.239004 44 H 5.986078 6.999724 8.944711 8.242068 6.076065 45 H 4.836614 5.446888 7.240473 6.598438 4.561212 46 H 5.816545 6.899156 8.476059 6.381468 4.041214 47 H 5.393291 7.007869 8.909181 7.557090 5.158703 48 H 6.714441 8.125896 9.937037 8.086316 5.700681 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950479 2.518446 0.000000 44 H 4.475879 5.984754 4.538855 0.000000 45 H 4.538678 7.176903 6.087530 1.771959 0.000000 46 H 3.517750 6.435801 6.082744 4.762237 4.411261 47 H 4.911340 6.908578 6.005425 4.907023 4.853086 48 H 3.562997 5.171386 4.573508 4.424161 4.756104 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774656 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319074 0.0729777 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4776272224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4351711966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000564 -0.000208 0.000164 Rot= 1.000000 0.000005 0.000003 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2783 373. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738097 A.U. after 7 cycles NFock= 7 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 0.000009119 0.000020809 0.000007379 2 9 0.000007952 -0.000000768 -0.000006100 3 9 0.000012859 -0.000004284 -0.000009237 4 8 0.000015016 -0.000004196 0.000005433 5 7 0.000007399 0.000021066 0.000001623 6 7 0.000029223 -0.000013205 0.000008027 7 7 -0.000000546 -0.000005945 -0.000016058 8 7 0.000000207 0.000020235 -0.000010187 9 7 0.000005854 -0.000008010 0.000009507 10 6 -0.000016974 -0.000002953 0.000012587 11 6 -0.000008134 0.000003085 -0.000004623 12 6 0.000005622 -0.000026577 -0.000008610 13 6 -0.000014710 0.000011322 -0.000008224 14 6 -0.000005928 -0.000004028 0.000000262 15 6 -0.000005982 -0.000012044 -0.000002888 16 6 -0.000002609 -0.000003746 -0.000007166 17 6 -0.000011866 -0.000005216 -0.000020070 18 6 0.000008053 -0.000001678 0.000024686 19 6 -0.000018735 0.000011527 -0.000032859 20 6 0.000000400 -0.000001972 -0.000000205 21 6 -0.000000910 0.000002742 -0.000009994 22 6 0.000021376 -0.000010508 -0.000002987 23 6 0.000002587 -0.000009536 0.000012463 24 6 -0.000000152 -0.000003565 0.000016674 25 6 -0.000002682 0.000004585 0.000003848 26 6 -0.000004704 0.000008061 -0.000019047 27 6 -0.000007894 0.000003161 0.000003014 28 6 -0.000011266 0.000003108 0.000021251 29 6 -0.000003613 0.000002493 -0.000006064 30 6 -0.000006378 -0.000002923 0.000005143 31 6 0.000002838 0.000010703 0.000011873 32 1 0.000002224 -0.000001717 0.000000559 33 1 0.000006445 0.000001620 0.000004585 34 1 0.000000946 -0.000008323 0.000014896 35 1 0.000002824 0.000002096 0.000007293 36 1 0.000003247 -0.000002828 0.000000063 37 1 0.000000010 -0.000000381 0.000000498 38 1 0.000001735 -0.000000141 -0.000005281 39 1 -0.000005464 -0.000000467 0.000000683 40 1 -0.000003718 0.000000033 -0.000005242 41 1 -0.000001874 -0.000001172 -0.000000533 42 1 0.000000815 0.000000964 -0.000002630 43 1 -0.000000374 0.000001472 0.000002577 44 1 -0.000001543 0.000002793 -0.000003577 45 1 -0.000000946 0.000004955 0.000005568 46 1 -0.000004261 0.000001747 -0.000004310 47 1 -0.000002160 -0.000000052 -0.000000169 48 1 -0.000003329 -0.000002343 0.000005569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032859 RMS 0.000009220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000025880 RMS 0.000006560 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 DE= 3.30D-08 DEPred=-3.11D-10 R=-1.06D+02 Trust test=-1.06D+02 RLast= 1.85D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00120 0.00190 0.00291 0.00399 0.00529 Eigenvalues --- 0.00675 0.00919 0.01034 0.01177 0.01555 Eigenvalues --- 0.01707 0.01828 0.01926 0.02019 0.02034 Eigenvalues --- 0.02076 0.02088 0.02154 0.02173 0.02183 Eigenvalues --- 0.02220 0.02238 0.02256 0.02295 0.02305 Eigenvalues --- 0.02349 0.02460 0.02510 0.02592 0.02712 Eigenvalues --- 0.02848 0.03213 0.03534 0.03813 0.04235 Eigenvalues --- 0.04739 0.05114 0.05240 0.05474 0.05510 Eigenvalues --- 0.05634 0.05910 0.06063 0.06622 0.06929 Eigenvalues --- 0.07111 0.08317 0.08686 0.09272 0.11901 Eigenvalues --- 0.12223 0.13578 0.14222 0.14593 0.15179 Eigenvalues --- 0.15507 0.15583 0.15796 0.15916 0.15976 Eigenvalues --- 0.15994 0.16038 0.16083 0.16488 0.17711 Eigenvalues --- 0.18177 0.18429 0.18955 0.20438 0.20983 Eigenvalues --- 0.21321 0.21760 0.22038 0.22374 0.22479 Eigenvalues --- 0.22877 0.23261 0.23453 0.24491 0.24726 Eigenvalues --- 0.24822 0.25108 0.25933 0.26334 0.27067 Eigenvalues --- 0.28691 0.29682 0.30064 0.30617 0.32127 Eigenvalues --- 0.32444 0.33841 0.34144 0.34291 0.34546 Eigenvalues --- 0.34671 0.34788 0.35064 0.35304 0.35467 Eigenvalues --- 0.35527 0.35535 0.35584 0.35650 0.35858 Eigenvalues --- 0.35966 0.36103 0.36442 0.36954 0.37505 Eigenvalues --- 0.38173 0.39829 0.40255 0.41432 0.42337 Eigenvalues --- 0.43039 0.43208 0.43891 0.44362 0.45608 Eigenvalues --- 0.46074 0.46309 0.46683 0.47412 0.47750 Eigenvalues --- 0.48319 0.48948 0.49623 0.50672 0.51578 Eigenvalues --- 0.52450 0.53723 0.53882 0.55691 0.60062 Eigenvalues --- 0.62311 0.65287 1.26938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 115 114 113 112 111 RFO step: Lambda=-2.20540761D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00573 0.53647 0.03824 0.40924 0.01032 Iteration 1 RMS(Cart)= 0.00061803 RMS(Int)= 0.00000005 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 3.27540 -0.00001 -0.00002 0.00000 -0.00002 3.27538 R2 3.24658 0.00000 -0.00002 0.00000 -0.00002 3.24657 R3 2.55987 -0.00001 -0.00003 0.00000 -0.00003 2.55985 R4 2.54143 0.00002 0.00005 0.00000 0.00004 2.54148 R5 2.65402 0.00002 0.00006 0.00000 0.00005 2.65408 R6 1.84107 0.00002 0.00004 0.00000 0.00004 1.84111 R7 2.55554 0.00002 0.00005 0.00000 0.00005 2.55559 R8 2.54013 0.00000 -0.00001 0.00000 -0.00001 2.54012 R9 2.73567 0.00001 0.00003 0.00000 0.00003 2.73569 R10 2.49456 -0.00001 -0.00002 0.00000 -0.00002 2.49454 R11 2.56895 0.00001 0.00002 0.00000 0.00002 2.56897 R12 2.49732 -0.00001 -0.00001 0.00000 -0.00001 2.49731 R13 2.46224 -0.00001 -0.00001 0.00000 -0.00001 2.46223 R14 2.60713 0.00001 0.00003 0.00000 0.00003 2.60716 R15 2.19181 0.00001 0.00001 0.00000 0.00001 2.19182 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04182 -0.00001 -0.00001 0.00000 -0.00001 2.04181 R18 2.93583 -0.00001 -0.00004 0.00000 -0.00004 2.93579 R19 2.06047 0.00000 0.00002 0.00000 0.00002 2.06050 R20 2.06038 0.00000 0.00001 0.00000 0.00001 2.06039 R21 2.95521 0.00000 0.00001 -0.00001 0.00001 2.95522 R22 2.88412 0.00001 0.00001 0.00000 0.00001 2.88413 R23 2.90168 0.00002 0.00003 0.00000 0.00003 2.90170 R24 2.84687 -0.00002 -0.00003 0.00000 -0.00004 2.84683 R25 2.06380 0.00000 -0.00001 0.00000 -0.00001 2.06379 R26 2.06365 0.00000 -0.00001 0.00000 -0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06412 -0.00001 -0.00001 0.00000 -0.00001 2.06410 R29 2.58135 0.00000 0.00001 0.00000 0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 -0.00001 2.78673 R32 2.71264 -0.00002 -0.00006 0.00000 -0.00006 2.71258 R33 2.64611 -0.00001 -0.00002 0.00000 -0.00002 2.64609 R34 2.64536 -0.00001 -0.00001 0.00000 -0.00001 2.64536 R35 2.61839 0.00001 0.00002 0.00000 0.00002 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64507 -0.00002 -0.00004 0.00000 -0.00004 2.64503 R38 2.04821 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64403 -0.00002 -0.00003 0.00000 -0.00003 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04844 -0.00001 -0.00001 0.00000 -0.00001 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63383 -0.00001 -0.00002 0.00000 -0.00002 2.63380 R44 2.63596 -0.00001 -0.00002 0.00000 -0.00002 2.63595 R45 2.61787 -0.00001 -0.00002 0.00000 -0.00002 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00001 0.00001 0.00000 0.00001 2.61717 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 -0.00001 0.00000 -0.00001 1.56333 A2 1.86060 0.00001 0.00001 0.00000 0.00002 1.86062 A3 1.91278 0.00001 0.00002 0.00000 0.00002 1.91280 A4 2.11294 0.00000 0.00006 0.00000 0.00006 2.11300 A5 2.25559 -0.00001 -0.00007 0.00000 -0.00008 2.25552 A6 1.78842 -0.00001 -0.00004 0.00000 -0.00004 1.78838 A7 1.78573 0.00000 -0.00001 0.00000 -0.00001 1.78572 A8 1.95764 0.00000 0.00002 0.00000 0.00002 1.95766 A9 2.00890 0.00001 0.00003 0.00000 0.00003 2.00893 A10 2.12278 0.00000 -0.00001 0.00000 -0.00001 2.12277 A11 2.15148 0.00000 -0.00002 0.00000 -0.00002 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14435 0.00001 0.00002 0.00000 0.00002 2.14437 A14 2.20987 0.00000 -0.00002 0.00000 -0.00002 2.20985 A15 1.95439 0.00002 0.00010 0.00000 0.00010 1.95449 A16 1.90072 -0.00001 -0.00009 0.00000 -0.00009 1.90063 A17 1.86027 -0.00001 0.00002 0.00000 0.00002 1.86029 A18 1.93142 -0.00001 -0.00007 0.00000 -0.00007 1.93134 A19 1.91779 0.00000 0.00008 0.00000 0.00008 1.91788 A20 1.89712 0.00000 -0.00003 0.00000 -0.00004 1.89709 A21 1.91354 0.00000 -0.00001 0.00000 -0.00001 1.91353 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86960 0.00000 0.00004 0.00000 0.00004 1.86964 A24 1.91509 -0.00001 -0.00008 0.00000 -0.00008 1.91500 A25 1.90814 0.00000 -0.00005 0.00000 -0.00005 1.90810 A26 1.92746 0.00001 0.00008 0.00000 0.00009 1.92754 A27 1.94403 0.00002 0.00010 0.00000 0.00009 1.94412 A28 1.92672 -0.00003 -0.00009 0.00000 -0.00009 1.92663 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91482 0.00000 0.00001 0.00000 0.00001 1.91483 A31 1.90220 -0.00001 0.00002 0.00000 0.00002 1.90222 A32 1.88998 0.00001 -0.00003 0.00001 -0.00002 1.88995 A33 1.92284 0.00000 0.00002 0.00000 0.00002 1.92286 A34 1.92529 0.00000 0.00001 0.00000 0.00001 1.92530 A35 1.92878 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89669 0.00000 -0.00001 0.00000 -0.00001 1.89668 A38 1.89083 0.00000 -0.00001 0.00000 -0.00001 1.89083 A39 1.98477 0.00001 0.00000 0.00000 0.00000 1.98477 A40 2.14637 0.00001 0.00003 0.00000 0.00003 2.14640 A41 2.15195 -0.00001 -0.00003 0.00000 -0.00003 2.15192 A42 1.92592 0.00001 0.00003 0.00000 0.00003 1.92595 A43 2.10971 0.00000 0.00002 0.00000 0.00002 2.10973 A44 2.24734 -0.00001 -0.00005 0.00000 -0.00005 2.24729 A45 1.99299 -0.00001 -0.00005 0.00000 -0.00005 1.99295 A46 2.08178 -0.00001 -0.00003 0.00000 -0.00003 2.08175 A47 2.20837 0.00002 0.00007 0.00000 0.00007 2.20844 A48 2.11332 0.00001 0.00004 0.00000 0.00004 2.11336 A49 2.09045 -0.00001 -0.00002 0.00000 -0.00002 2.09043 A50 2.07941 0.00000 -0.00002 0.00000 -0.00002 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10028 0.00000 0.00001 0.00000 0.00001 2.10029 A53 2.07645 0.00000 -0.00001 0.00000 0.00000 2.07645 A54 2.08792 0.00000 0.00002 0.00000 0.00002 2.08794 A55 2.09923 0.00000 -0.00002 0.00000 -0.00002 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09183 0.00000 0.00002 0.00000 0.00002 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09850 0.00000 -0.00002 0.00000 -0.00002 2.09848 A60 2.08786 0.00000 0.00002 0.00000 0.00002 2.08788 A61 2.09573 0.00000 -0.00001 0.00000 -0.00001 2.09572 A62 2.09959 0.00000 -0.00001 0.00000 -0.00001 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08529 0.00000 -0.00002 0.00000 -0.00002 2.08526 A65 2.09155 0.00000 0.00002 0.00000 0.00002 2.09157 A66 2.09929 -0.00001 -0.00004 0.00000 -0.00004 2.09924 A67 2.13973 0.00000 0.00002 0.00000 0.00002 2.13976 A68 2.04375 0.00000 0.00002 0.00000 0.00001 2.04377 A69 2.09304 0.00000 -0.00001 0.00000 -0.00001 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10129 0.00000 0.00001 0.00000 0.00001 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 -0.00001 0.00000 -0.00001 2.07604 A74 2.13823 0.00000 0.00001 0.00000 0.00001 2.13825 A75 2.06203 0.00000 -0.00002 0.00000 -0.00002 2.06200 A76 2.10256 0.00000 0.00000 0.00000 -0.00001 2.10256 A77 2.11860 0.00000 0.00003 0.00000 0.00003 2.11863 A78 2.08163 0.00000 0.00001 0.00000 0.00001 2.08164 A79 2.11827 0.00000 0.00001 0.00000 0.00001 2.11828 A80 2.08329 0.00000 -0.00002 0.00000 -0.00002 2.08327 A81 2.08375 0.00000 0.00002 0.00000 0.00002 2.08377 A82 2.05170 0.00000 -0.00001 0.00000 -0.00001 2.05170 A83 2.14768 0.00000 -0.00001 0.00000 -0.00001 2.14768 A84 3.14161 -0.00001 -0.00011 0.00000 -0.00011 3.14150 A85 3.14186 0.00000 0.00003 0.00000 0.00002 3.14189 D1 0.00051 -0.00001 -0.00026 0.00000 -0.00025 0.00026 D2 3.12782 -0.00001 -0.00021 0.00000 -0.00022 3.12761 D3 0.00786 0.00001 0.00021 0.00000 0.00021 0.00807 D4 -3.11325 0.00001 0.00015 0.00000 0.00015 -3.11310 D5 1.26444 0.00000 0.00003 0.00002 0.00005 1.26449 D6 -0.84909 0.00001 0.00013 0.00002 0.00015 -0.84894 D7 -2.94999 -0.00001 -0.00001 0.00002 0.00001 -2.94998 D8 0.00502 0.00000 0.00006 -0.00001 0.00005 0.00506 D9 3.08662 0.00000 0.00005 -0.00001 0.00005 3.08666 D10 -0.00608 0.00000 0.00000 0.00001 0.00001 -0.00608 D11 -3.14016 0.00000 0.00002 0.00000 0.00003 -3.14014 D12 -3.08131 0.00000 0.00000 0.00000 0.00000 -3.08131 D13 0.06779 0.00000 0.00002 -0.00001 0.00002 0.06781 D14 -1.58287 0.00000 0.00028 0.00001 0.00028 -1.58259 D15 2.55861 0.00000 0.00036 0.00001 0.00037 2.55897 D16 0.51483 0.00000 0.00044 0.00001 0.00045 0.51527 D17 1.48573 0.00000 0.00027 0.00002 0.00029 1.48601 D18 -0.65598 0.00000 0.00036 0.00001 0.00037 -0.65561 D19 -2.69976 0.00000 0.00044 0.00002 0.00045 -2.69931 D20 -0.00252 -0.00001 -0.00010 0.00001 -0.00009 -0.00260 D21 3.13204 0.00000 -0.00004 0.00000 -0.00004 3.13200 D22 -0.00095 0.00001 0.00010 -0.00001 0.00009 -0.00086 D23 -3.13538 0.00000 0.00004 0.00000 0.00004 -3.13534 D24 0.00417 0.00000 -0.00005 0.00000 -0.00006 0.00412 D25 3.13790 0.00000 -0.00008 0.00000 -0.00007 3.13783 D26 -0.00875 0.00001 0.00023 0.00000 0.00022 -0.00853 D27 -3.13601 0.00001 0.00018 0.00000 0.00019 -3.13582 D28 0.01521 0.00000 -0.00006 0.00000 -0.00006 0.01515 D29 -3.13608 -0.00001 -0.00022 -0.00001 -0.00023 -3.13631 D30 0.95247 0.00000 0.00025 0.00000 0.00025 0.95272 D31 3.07464 0.00000 0.00020 0.00000 0.00020 3.07485 D32 -1.09225 0.00000 0.00023 0.00000 0.00023 -1.09203 D33 3.07665 0.00000 0.00015 0.00000 0.00015 3.07680 D34 -1.08436 0.00000 0.00011 0.00000 0.00011 -1.08425 D35 1.03193 0.00000 0.00013 0.00000 0.00013 1.03206 D36 -1.11134 0.00000 0.00011 0.00000 0.00011 -1.11123 D37 1.01083 -0.00001 0.00007 0.00000 0.00007 1.01090 D38 3.12712 0.00000 0.00009 0.00000 0.00009 3.12721 D39 -1.04229 0.00000 -0.00004 0.00000 -0.00004 -1.04233 D40 1.08948 0.00000 -0.00002 0.00000 -0.00003 1.08945 D41 -3.13048 -0.00001 -0.00012 0.00000 -0.00011 -3.13060 D42 3.12828 0.00000 0.00001 0.00001 0.00002 3.12830 D43 -1.02314 0.00000 0.00003 0.00000 0.00003 -1.02310 D44 1.04008 0.00000 -0.00006 0.00001 -0.00006 1.04003 D45 1.02365 0.00001 0.00007 0.00000 0.00008 1.02373 D46 -3.12776 0.00001 0.00009 0.00000 0.00009 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02860 0.00000 -0.00019 0.00000 -0.00019 -0.02879 D49 -3.13848 0.00000 -0.00001 0.00000 -0.00001 -3.13849 D50 2.04365 0.00000 -0.00020 0.00000 -0.00020 2.04345 D51 -1.06623 0.00000 -0.00002 0.00001 -0.00002 -1.06625 D52 -2.13076 -0.00001 -0.00028 0.00000 -0.00028 -2.13104 D53 1.04254 0.00000 -0.00010 0.00001 -0.00010 1.04245 D54 1.00739 -0.00001 -0.00033 -0.00001 -0.00034 1.00705 D55 3.10383 -0.00001 -0.00031 -0.00001 -0.00032 3.10351 D56 -1.08884 -0.00001 -0.00032 -0.00001 -0.00033 -1.08917 D57 -1.13124 0.00001 -0.00029 0.00000 -0.00030 -1.13154 D58 0.96520 0.00001 -0.00027 0.00000 -0.00027 0.96493 D59 3.05572 0.00001 -0.00028 0.00000 -0.00028 3.05543 D60 3.08530 0.00000 -0.00028 -0.00001 -0.00029 3.08501 D61 -1.10144 0.00000 -0.00025 -0.00001 -0.00026 -1.10171 D62 0.98907 0.00000 -0.00026 -0.00001 -0.00028 0.98880 D63 2.37004 -0.00001 -0.00034 0.00000 -0.00034 2.36970 D64 -0.78719 -0.00001 -0.00029 -0.00001 -0.00030 -0.78749 D65 -1.76427 0.00000 -0.00027 -0.00001 -0.00028 -1.76455 D66 1.36169 0.00001 -0.00022 -0.00002 -0.00024 1.36144 D67 0.30993 0.00000 -0.00025 -0.00001 -0.00026 0.30967 D68 -2.84730 0.00000 -0.00021 -0.00002 -0.00022 -2.84753 D69 -0.01453 -0.00001 -0.00013 0.00000 -0.00013 -0.01466 D70 3.13759 0.00000 0.00004 0.00002 0.00006 3.13765 D71 3.10452 0.00000 -0.00006 0.00000 -0.00007 3.10445 D72 -0.02655 0.00000 0.00011 0.00001 0.00012 -0.02643 D73 2.83165 0.00000 0.00032 0.00002 0.00034 2.83199 D74 -0.30768 0.00000 0.00028 0.00002 0.00030 -0.30739 D75 -0.32095 0.00000 0.00014 0.00000 0.00014 -0.32081 D76 2.82290 0.00000 0.00010 0.00000 0.00010 2.82300 D77 3.13268 0.00000 -0.00008 -0.00001 -0.00009 3.13258 D78 -0.02749 0.00000 -0.00004 -0.00002 -0.00005 -0.02755 D79 -0.01116 0.00000 -0.00004 -0.00001 -0.00005 -0.01121 D80 3.11185 0.00000 0.00001 -0.00001 -0.00001 3.11185 D81 -3.13634 0.00000 0.00010 0.00001 0.00011 -3.13623 D82 -0.00119 0.00000 0.00003 0.00002 0.00005 -0.00115 D83 0.00747 0.00000 0.00006 0.00001 0.00007 0.00754 D84 -3.14057 0.00000 -0.00001 0.00001 0.00000 -3.14057 D85 0.00729 0.00000 -0.00002 0.00000 -0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11597 0.00000 -0.00006 0.00001 -0.00005 -3.11602 D88 0.01594 0.00000 -0.00004 0.00000 -0.00004 0.01590 D89 3.13794 0.00000 0.00003 0.00001 0.00003 3.13797 D90 0.00034 0.00000 0.00005 0.00000 0.00006 0.00040 D91 0.00601 0.00000 0.00001 0.00001 0.00002 0.00603 D92 -3.13159 0.00000 0.00004 0.00001 0.00005 -3.13154 D93 -3.14157 0.00000 -0.00001 -0.00001 -0.00001 -3.14158 D94 0.00317 0.00000 0.00001 -0.00001 0.00000 0.00317 D95 -0.00397 0.00000 -0.00003 -0.00001 -0.00004 -0.00401 D96 3.14077 0.00000 -0.00002 -0.00001 -0.00002 3.14075 D97 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D98 -3.13511 0.00000 0.00005 0.00000 0.00004 -3.13507 D99 3.13844 0.00000 -0.00004 0.00000 -0.00004 3.13840 D100 0.00332 0.00000 0.00003 0.00000 0.00003 0.00335 D101 -3.10979 0.00000 0.00013 0.00001 0.00014 -3.10965 D102 0.02709 0.00000 0.00011 0.00001 0.00012 0.02721 D103 0.00179 0.00000 -0.00003 0.00000 -0.00003 0.00176 D104 3.13868 0.00000 -0.00005 0.00000 -0.00005 3.13863 D105 -0.02202 0.00000 -0.00012 -0.00001 -0.00012 -0.02215 D106 3.10876 0.00000 -0.00003 -0.00001 -0.00004 3.10872 D107 -3.13285 0.00000 0.00005 0.00000 0.00005 -3.13280 D108 -0.00207 0.00000 0.00014 0.00000 0.00013 -0.00194 D109 3.13921 0.00000 -0.00004 0.00000 -0.00004 3.13917 D110 -0.00036 0.00000 -0.00008 0.00000 -0.00008 -0.00043 D111 0.00235 0.00000 -0.00002 0.00000 -0.00002 0.00234 D112 -3.13721 0.00000 -0.00006 0.00000 -0.00005 -3.13726 D113 -3.14047 0.00000 0.00004 0.00000 0.00004 -3.14042 D114 0.00060 0.00000 0.00002 0.00000 0.00002 0.00063 D115 -0.00091 0.00000 0.00008 0.00000 0.00008 -0.00083 D116 3.14016 0.00000 0.00006 0.00000 0.00006 3.14022 D117 0.00067 0.00000 0.00002 0.00000 0.00002 0.00069 D118 3.14119 0.00000 -0.00003 0.00000 -0.00003 3.14116 D119 -3.14040 0.00000 0.00004 0.00000 0.00004 -3.14036 D120 0.00012 0.00000 -0.00001 0.00000 -0.00001 0.00012 D121 3.13181 0.00000 -0.00005 0.00000 -0.00005 3.13176 D122 0.00085 0.00000 -0.00013 0.00000 -0.00013 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13970 0.00000 -0.00008 0.00000 -0.00008 -3.13978 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003044 0.000006 NO RMS Displacement 0.000618 0.000004 NO Predicted change in Energy=-3.307980D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927695 6.677282 2 9 0 -2.006958 10.812365 2.835628 3 9 0 2.412116 9.469321 -0.000036 4 8 0 1.072971 8.393435 4.471300 5 7 0 1.117229 11.169760 5.084402 6 7 0 2.151823 10.906617 5.914610 7 7 0 2.699532 12.550996 4.462264 8 7 0 -0.511399 7.358209 6.486248 9 7 0 3.789824 4.281811 11.978516 10 6 0 3.071510 11.759434 5.503003 11 6 0 1.463933 12.145427 4.227271 12 6 0 -0.104894 10.396170 5.145330 13 6 0 -0.064487 9.169036 4.193471 14 6 0 -1.365214 8.319484 4.372197 15 6 0 -1.373800 7.104281 3.433572 16 6 0 -1.499407 7.859341 5.800393 17 6 0 -2.209273 7.235650 8.040562 18 6 0 -0.890956 7.007103 7.765346 19 6 0 2.997864 4.744178 11.268382 20 6 0 0.109678 6.428959 8.681398 21 6 0 -0.108402 6.398395 10.064224 22 6 0 0.832823 5.843533 10.916349 23 6 0 2.017515 5.316122 10.389592 24 6 0 2.251288 5.348915 9.010505 25 6 0 1.300600 5.902604 8.167327 26 6 0 0.062491 9.652368 2.751387 27 6 0 1.188019 9.325401 1.997188 28 6 0 1.313326 9.799599 0.701614 29 6 0 0.353040 10.600198 0.105820 30 6 0 -0.775505 10.932545 0.846852 31 6 0 -0.899206 10.457738 2.141292 32 1 0 4.042627 11.816773 5.974019 33 1 0 0.794379 12.524844 3.468870 34 1 0 0.904568 7.946451 5.320449 35 1 0 -2.219801 8.957089 4.135877 36 1 0 -2.757793 7.022021 8.945776 37 1 0 -1.011580 6.825498 10.485853 38 1 0 0.658232 5.825347 11.985901 39 1 0 3.170007 4.940440 8.605390 40 1 0 1.475421 5.924306 7.098174 41 1 0 1.961305 8.705360 2.430212 42 1 0 0.485561 10.953712 -0.909415 43 1 0 -1.558811 11.555827 0.432514 44 1 0 -0.946234 11.045183 4.900732 45 1 0 -0.210267 10.061485 6.177642 46 1 0 -0.494642 6.482340 3.614697 47 1 0 -2.270421 6.502948 3.599981 48 1 0 -1.365077 7.426691 2.389999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904257 0.000000 3 F 8.727975 5.419684 0.000000 4 O 4.649161 4.244127 4.789957 0.000000 5 N 5.471887 3.865910 5.515409 2.843560 0.000000 6 N 5.993661 5.175372 6.092341 3.092434 1.352359 7 N 7.660625 5.274451 5.430603 4.464426 2.190559 8 N 2.553181 5.243560 7.421295 2.764405 4.375560 9 N 9.348856 12.642912 13.126083 8.980258 10.105218 10 C 7.269004 5.814007 5.996904 4.048274 2.083784 11 C 6.607217 3.969988 5.092221 3.780192 1.344174 12 C 4.096451 3.020893 5.802515 2.419221 1.447667 13 C 4.035585 2.884001 4.879470 1.404477 2.488595 14 C 2.848917 2.997889 5.891245 2.441318 3.846275 15 C 3.717688 3.808978 5.631717 2.953893 5.045650 16 C 1.733256 4.215186 7.178929 2.944295 4.279989 17 C 1.718009 6.318636 9.539274 4.985301 5.939843 18 C 2.539608 6.326737 8.790561 4.077949 5.343031 19 C 8.191606 11.531803 12.233042 7.951264 9.114083 20 C 3.986073 7.607064 9.482211 4.744684 6.035623 21 C 4.704312 8.679876 10.820025 6.054472 7.004765 22 C 6.078626 9.902105 11.610683 6.935295 7.903239 23 C 6.760619 10.171894 11.195943 6.737076 7.951140 24 C 6.292512 9.279604 9.909262 5.591235 7.112146 25 C 4.975490 7.966975 8.981244 4.462809 6.105815 26 C 5.265231 2.373881 3.622785 2.358831 2.976225 27 C 6.429392 3.622419 2.346919 2.646324 3.596882 28 C 7.599760 4.074801 1.344893 4.030583 4.596153 29 C 7.843583 3.614756 2.351570 4.944241 5.068991 30 C 6.923867 2.342253 3.608209 4.795891 4.647100 31 C 5.599995 1.354614 4.065354 3.685073 3.637977 32 H 8.069595 6.888818 6.622569 4.774543 3.125379 33 H 6.765448 3.343811 4.897612 4.260402 2.133173 34 H 4.126951 4.781713 5.735800 0.974273 3.238930 35 H 2.848877 2.275521 6.230796 3.357464 4.114776 36 H 2.453893 7.229410 10.618135 6.047848 6.865111 37 H 4.432351 8.683998 11.343075 6.555808 7.251215 38 H 6.777329 10.756444 12.649797 7.952126 8.740945 39 H 7.114978 9.724743 9.753898 5.780262 7.444171 40 H 4.914951 7.361343 7.989312 3.627537 5.630130 41 H 6.571657 4.511203 2.587078 2.247772 3.718932 42 H 8.877756 4.500887 2.596537 5.987669 6.030881 43 H 7.363228 2.555099 4.506536 5.765310 5.380548 44 H 4.130831 2.333237 6.146494 3.360561 2.075364 45 H 3.542010 3.867942 6.737303 2.709371 2.045897 46 H 4.208307 4.652222 5.517028 2.616002 5.170113 47 H 3.467230 4.384601 6.609512 3.938453 5.954731 48 H 4.613205 3.474678 4.914447 3.348206 5.237577 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473334 6.432078 0.000000 9 N 9.129187 11.227743 7.624287 0.000000 10 C 1.320054 1.359440 5.759757 9.917818 0.000000 11 C 2.203397 1.321520 5.649989 11.283973 2.088250 12 C 2.438261 3.602035 3.345521 9.962261 3.475049 13 C 3.300536 4.376037 2.955614 9.967328 4.273115 14 C 4.630534 5.868217 2.474320 10.036599 5.726823 15 C 5.748332 6.878731 3.182302 10.375231 6.761197 16 C 4.757144 6.436871 1.302954 8.885038 6.016017 17 C 6.083982 8.071772 2.305144 7.760272 7.402061 18 C 5.281092 7.384897 1.379649 6.862049 6.588170 19 C 8.206967 10.361402 6.482043 1.159860 9.080685 20 C 5.645785 7.873232 2.463316 5.387458 6.876672 21 C 6.530848 8.781854 3.726334 4.831212 7.723816 22 C 7.238230 9.493676 4.871034 3.508708 8.325499 23 C 7.162201 9.377727 5.079529 2.595296 8.155117 24 C 6.362587 8.529795 4.247538 3.509259 7.353237 25 C 5.553328 7.738580 2.868475 4.832016 6.673620 26 C 3.993048 4.275878 4.420600 11.308219 4.589697 27 C 4.333055 4.331943 5.187440 11.481904 4.665062 28 C 5.394803 4.861506 6.538501 12.796388 5.475902 29 C 6.088642 5.318857 7.208856 13.881442 6.153332 30 C 5.852529 5.269389 6.681947 13.747307 6.096147 31 C 4.873212 4.766503 5.351272 12.525975 5.363031 32 H 2.099298 2.151369 6.393772 9.638131 1.080838 33 H 3.231557 2.148749 6.124030 12.220244 3.147837 34 H 3.266689 5.015996 1.926156 8.129216 4.389511 35 H 5.106432 6.101027 3.316519 10.930728 6.141673 36 H 6.955744 8.969606 3.347923 7.718650 8.262962 37 H 6.896296 9.101500 4.065809 5.634880 8.114441 38 H 8.056717 10.295940 5.827855 3.491335 9.114015 39 H 6.623614 8.677984 4.887650 3.492270 7.492209 40 H 5.165439 7.235985 2.525467 5.645529 6.256260 41 H 4.125877 4.411704 4.937663 10.680889 4.472356 42 H 7.024669 6.025605 8.283563 14.883925 6.960994 43 H 6.651591 5.946657 7.440751 14.657059 6.869584 44 H 3.262684 3.968796 4.036920 10.875131 4.124943 45 H 2.522479 4.196084 2.737448 9.113479 3.756093 46 H 5.645140 6.910116 3.002205 9.651552 6.643107 47 H 6.656279 7.875459 3.486570 10.576383 7.732295 48 H 6.074648 6.861037 4.184819 11.331502 6.938787 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346059 1.553553 0.000000 14 C 4.760558 2.549268 1.563833 0.000000 15 C 5.839164 3.921323 2.560266 1.535516 0.000000 16 C 5.443035 2.968042 2.521209 1.506480 2.487516 17 C 7.220772 4.774900 4.810219 3.917146 4.683976 18 C 6.668272 4.355244 4.256208 3.668886 4.359685 19 C 10.329989 8.891787 8.888854 8.909356 9.277164 20 C 7.372331 5.318701 5.261165 4.931390 5.495130 21 C 8.340902 6.338591 6.491851 6.137535 6.787125 22 C 9.211728 7.410160 7.553888 7.334004 7.902571 23 C 9.215208 7.603537 7.587595 7.528086 7.942590 24 C 8.348164 6.779819 6.569624 6.589178 6.879299 25 C 7.384007 5.594640 5.322083 5.229806 5.568202 26 C 3.218325 2.512414 1.526217 2.538099 3.003507 27 C 3.605821 3.567768 2.533156 3.629261 3.682321 28 C 4.237434 4.702537 3.806447 4.778964 4.684973 29 C 4.539623 5.064385 4.351027 5.133812 5.126143 30 C 4.232421 4.383415 3.849073 4.427629 4.658828 31 C 3.575475 3.107888 2.562995 3.125097 3.625038 32 H 3.131901 4.461699 5.200888 6.636385 7.615716 33 H 1.080477 2.854902 3.538947 4.812993 5.838215 34 H 4.374852 2.655335 1.924542 2.488020 3.075795 35 H 4.872756 2.750052 2.166476 1.092111 2.154495 36 H 8.144725 5.732900 5.869240 4.953818 5.683890 37 H 8.579024 6.487908 6.781094 6.303478 7.067078 38 H 10.039368 8.262457 8.510262 8.263386 8.882971 39 H 8.601771 7.243064 6.914334 7.064424 7.216377 40 H 6.851610 5.129186 4.619187 4.608365 4.789541 41 H 3.912910 3.807871 2.725419 3.871167 3.833159 42 H 5.363109 6.108964 5.433881 6.185463 6.094004 43 H 4.887206 5.066490 4.698358 5.102206 5.371856 44 H 2.733677 1.090367 2.190348 2.807905 4.226829 45 H 3.309034 1.090314 2.180517 2.761902 4.198665 46 H 6.023439 4.220522 2.781789 2.169516 1.092033 47 H 6.795327 4.715378 3.510898 2.171525 1.092348 48 H 5.800460 4.242372 2.824856 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734894 6.613662 5.702193 0.000000 20 C 3.596573 2.537510 1.474676 4.227598 0.000000 21 C 4.716939 3.034776 2.503549 3.719586 1.400250 22 C 5.972921 4.411631 3.775463 2.453551 2.420881 23 C 6.316443 5.202717 4.266765 1.435436 2.792163 24 C 5.538481 4.939348 3.764798 2.453791 2.421012 25 C 4.155867 3.756633 2.486850 3.720108 1.399862 26 C 3.866640 6.243141 5.748589 10.258945 6.749639 27 C 4.882208 7.240928 6.555021 10.498485 7.364161 28 C 6.137883 8.534794 7.909058 11.834337 8.745681 29 C 6.585743 8.991427 8.551386 12.879862 9.539340 30 C 5.874196 8.214146 7.955374 12.694191 9.079975 31 C 4.527795 6.848322 6.598252 11.451449 7.747380 32 H 6.812162 8.021443 7.119130 8.896258 7.199065 33 H 5.697752 7.609065 7.193436 11.235056 8.049788 34 H 2.452963 4.195266 3.175500 7.072082 3.772348 35 H 2.120055 4.267321 4.329125 9.790060 5.699095 36 H 3.489710 1.079779 2.208782 6.611403 2.940069 37 H 4.822898 2.753569 2.729228 4.584745 2.161138 38 H 6.859523 5.077130 4.648614 2.675376 3.403674 39 H 6.179921 5.875685 4.633378 2.675757 3.403980 40 H 3.778649 4.023020 2.686505 4.593601 2.150937 41 H 4.904120 7.143515 6.283561 9.740568 6.905640 42 H 7.650932 10.059236 9.629227 13.898515 10.611239 43 H 6.517796 8.773223 8.654903 13.585944 9.854579 44 H 3.356334 5.095718 4.951279 9.788030 6.059531 45 H 2.579465 3.930883 3.509044 8.030037 4.423393 46 H 2.771814 4.805801 4.202420 8.590558 5.102893 47 H 2.697420 4.501039 4.416714 9.468499 5.611697 48 H 3.440351 5.716470 5.412505 10.249723 6.538508 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789242 2.426712 1.399144 0.000000 25 C 2.414398 2.789163 2.407570 1.386120 0.000000 26 C 8.005944 9.042524 8.998184 7.904878 6.702689 27 C 8.679007 9.581284 9.337817 8.132011 7.056828 28 C 10.062205 10.964586 10.698334 9.472382 8.421614 29 C 10.818405 11.820473 11.681091 10.510601 9.378334 30 C 10.293857 11.396470 11.419678 10.343289 9.121396 31 C 8.937365 10.064414 10.147804 9.122049 7.867749 32 H 7.957364 8.391011 8.115222 7.366297 6.877987 33 H 9.046938 10.005315 10.067677 9.182933 8.135466 34 H 5.091757 5.978420 5.818375 4.709285 3.526877 35 H 6.793396 8.061485 8.385728 7.534690 6.162442 36 H 2.942636 4.261984 5.272406 5.281511 4.281312 37 H 1.084397 2.133402 3.385690 3.873404 3.401981 38 H 2.146848 1.083861 2.157583 3.408489 3.872999 39 H 3.873216 3.408598 2.157024 1.083981 2.147637 40 H 3.395690 3.872714 3.390750 2.142442 1.083569 41 H 8.239170 9.026519 8.651117 7.392569 6.419226 42 H 11.896406 12.887328 12.719940 11.529804 10.419464 43 H 11.021463 12.176248 12.282810 11.252757 9.998124 44 H 6.996874 8.149224 8.469565 7.717633 6.493460 45 H 5.341734 6.429191 6.724730 6.024341 4.851582 46 H 6.461628 7.448782 7.319166 6.159507 4.928024 47 H 6.817015 7.974596 8.117497 7.145027 5.828658 48 H 7.844129 8.946273 8.938116 7.824727 6.542644 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825212 2.428903 1.384947 0.000000 30 C 2.443019 2.785966 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394068 1.384311 32 H 5.559810 5.492805 6.270273 7.037675 7.091127 33 H 3.049846 3.543619 3.918414 3.899891 3.446002 34 H 3.196768 3.609143 4.993483 5.876982 5.634933 35 H 2.758456 4.040159 4.998697 5.055757 4.099524 36 H 7.296793 8.316121 9.604955 10.031224 9.209464 37 H 8.304624 9.118398 10.487220 11.129044 10.480167 38 H 10.013853 10.597427 11.981609 12.807368 12.337645 39 H 8.131930 8.174626 9.461943 10.592963 10.567275 40 H 5.898251 6.137598 7.480651 8.486266 8.320345 41 H 2.146037 1.081634 2.145993 3.402900 3.867494 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410124 3.868860 3.377266 2.162205 1.083386 44 H 2.752662 3.992901 4.928457 4.987716 4.059037 45 H 3.461358 4.469141 5.690061 6.121646 5.430981 46 H 3.332384 3.678408 4.770640 5.476088 5.248255 47 H 4.010167 4.742995 5.666717 5.989922 5.425479 48 H 2.668743 3.205885 3.956662 4.270895 3.875553 31 32 33 34 35 31 C 0.000000 32 H 6.399881 0.000000 33 H 2.983894 4.162721 0.000000 34 H 4.434772 5.025332 4.939855 0.000000 35 H 2.823878 7.125627 4.717951 3.490886 0.000000 36 H 7.845986 8.835536 8.537885 5.235499 5.212394 37 H 9.101510 8.415134 9.218572 5.622237 6.806297 38 H 10.990950 9.137508 10.837048 6.999144 8.928257 39 H 9.422507 7.414144 9.463120 4.995914 8.072178 40 H 7.124712 6.524985 7.563251 2.752316 5.623845 41 H 3.367020 5.154741 4.126619 3.169560 4.522644 42 H 3.386796 7.796105 4.661889 6.930397 6.063041 43 H 2.135603 7.883684 3.961812 6.556504 4.572225 44 H 2.821669 5.161010 2.696175 3.633700 2.562638 45 H 4.113851 4.605388 3.796695 2.539883 3.070297 46 H 4.258918 7.389816 6.180186 2.647829 3.061403 47 H 4.432648 8.586464 6.758212 3.888993 2.512480 48 H 3.076708 7.833344 5.640778 3.742857 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726904 2.457381 0.000000 39 H 6.291872 4.957344 4.303479 0.000000 40 H 4.747495 4.298103 4.956558 2.472108 0.000000 41 H 8.219251 8.790067 10.064973 7.332695 5.455292 42 H 11.095149 12.212114 13.878730 11.571397 9.507693 43 H 9.719495 11.124077 13.085658 11.529136 9.238593 44 H 5.985813 7.000256 8.945425 8.242319 6.075898 45 H 4.836403 5.447421 7.241204 6.598888 4.561268 46 H 5.816658 6.899113 8.475719 6.380762 4.040688 47 H 5.393004 7.007421 8.908412 7.556045 5.157859 48 H 6.714286 8.125838 9.936771 8.085760 5.700219 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950472 2.518486 0.000000 44 H 4.475716 5.984666 4.538831 0.000000 45 H 4.538506 7.176812 6.087539 1.771950 0.000000 46 H 3.518025 6.435959 6.082682 4.762076 4.411331 47 H 4.911872 6.909371 6.005899 4.906865 4.853015 48 H 3.563907 5.172125 4.573734 4.424104 4.756255 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319095 0.0729731 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767922825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343360130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000626 0.000218 -0.000176 Rot= 1.000000 -0.000005 -0.000004 0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3651 732. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3102 1624. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 7 cycles NFock= 7 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 -0.000000464 0.000002287 0.000001393 2 9 0.000000810 0.000001656 0.000001033 3 9 -0.000001475 -0.000000475 -0.000000763 4 8 0.000000457 -0.000000317 -0.000000978 5 7 0.000000803 0.000000271 0.000000682 6 7 0.000001562 -0.000002617 -0.000002074 7 7 0.000003312 -0.000001214 -0.000000974 8 7 -0.000000114 0.000000273 0.000000756 9 7 0.000000039 -0.000003165 -0.000001792 10 6 0.000001373 -0.000000170 0.000000034 11 6 0.000002156 -0.000001775 0.000000618 12 6 0.000001433 0.000001222 0.000000721 13 6 -0.000000098 0.000000806 0.000000419 14 6 -0.000000725 0.000000932 0.000000337 15 6 -0.000002305 0.000000783 0.000000083 16 6 -0.000000925 0.000001064 0.000001204 17 6 0.000000558 0.000001539 0.000000112 18 6 -0.000000383 0.000000007 0.000000436 19 6 -0.000000435 -0.000002248 -0.000001759 20 6 -0.000000122 0.000000108 0.000000046 21 6 0.000000671 -0.000000275 0.000000116 22 6 -0.000000280 -0.000000241 -0.000000572 23 6 0.000000201 -0.000002027 -0.000001680 24 6 -0.000000426 -0.000001498 -0.000001803 25 6 0.000000364 -0.000001468 -0.000000703 26 6 -0.000000009 0.000000861 0.000000399 27 6 -0.000000760 -0.000000069 -0.000000046 28 6 -0.000001020 -0.000000067 -0.000000065 29 6 -0.000001253 0.000000723 0.000000361 30 6 -0.000000464 0.000001052 0.000000961 31 6 -0.000000417 0.000001757 0.000000539 32 1 0.000002214 -0.000002316 -0.000001026 33 1 0.000001854 0.000000028 0.000000429 34 1 -0.000000373 -0.000000366 0.000000480 35 1 -0.000000210 0.000001617 0.000001490 36 1 0.000000436 0.000001436 0.000001036 37 1 0.000000847 -0.000000219 0.000000474 38 1 0.000000590 -0.000001233 -0.000000308 39 1 -0.000000927 -0.000002385 -0.000001805 40 1 -0.000000859 -0.000001407 -0.000000669 41 1 -0.000001111 -0.000000600 -0.000000626 42 1 -0.000000997 0.000000910 0.000000130 43 1 -0.000000038 0.000001987 0.000001197 44 1 0.000001336 0.000000522 0.000000952 45 1 0.000001164 0.000000165 0.000000359 46 1 -0.000002195 0.000000939 0.000000005 47 1 -0.000001875 0.000001893 0.000000571 48 1 -0.000001921 0.000001313 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 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 0.000001755 RMS 0.000000320 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 DE= -3.30D-08 DEPred=-3.31D-08 R= 9.98D-01 Trust test= 9.98D-01 RLast= 1.87D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00205 0.00316 0.00398 0.00582 0.00647 Eigenvalues --- 0.00895 0.01027 0.01188 0.01519 0.01592 Eigenvalues --- 0.01729 0.01928 0.01963 0.02042 0.02050 Eigenvalues --- 0.02085 0.02117 0.02149 0.02176 0.02206 Eigenvalues --- 0.02235 0.02238 0.02249 0.02297 0.02329 Eigenvalues --- 0.02342 0.02457 0.02562 0.02590 0.02692 Eigenvalues --- 0.02790 0.03347 0.03597 0.04459 0.04931 Eigenvalues --- 0.05162 0.05374 0.05452 0.05536 0.05664 Eigenvalues --- 0.05924 0.06089 0.06306 0.06662 0.06956 Eigenvalues --- 0.07217 0.08045 0.08896 0.09233 0.12041 Eigenvalues --- 0.12443 0.13797 0.14620 0.14876 0.15339 Eigenvalues --- 0.15526 0.15547 0.15772 0.15922 0.15985 Eigenvalues --- 0.16002 0.16048 0.16200 0.16608 0.17514 Eigenvalues --- 0.18155 0.18726 0.18964 0.20789 0.21009 Eigenvalues --- 0.21874 0.22177 0.22215 0.22347 0.22483 Eigenvalues --- 0.22681 0.23420 0.23755 0.24583 0.24786 Eigenvalues --- 0.24923 0.25100 0.25823 0.26417 0.28541 Eigenvalues --- 0.29354 0.29813 0.30395 0.30736 0.31655 Eigenvalues --- 0.32488 0.33672 0.34091 0.34382 0.34630 Eigenvalues --- 0.34771 0.34858 0.35048 0.35212 0.35496 Eigenvalues --- 0.35563 0.35583 0.35607 0.35702 0.35746 Eigenvalues --- 0.35837 0.36140 0.36405 0.37161 0.37751 Eigenvalues --- 0.38566 0.39926 0.41297 0.41399 0.42173 Eigenvalues --- 0.43304 0.43539 0.44188 0.45350 0.45720 Eigenvalues --- 0.46250 0.46628 0.47326 0.47643 0.48112 Eigenvalues --- 0.48344 0.49075 0.50017 0.50669 0.51825 Eigenvalues --- 0.52384 0.53712 0.53841 0.55803 0.60135 Eigenvalues --- 0.62454 0.66119 1.26997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 116 115 114 113 112 RFO step: Lambda=-5.66348391D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.13648 0.00499 0.55150 0.03933 0.26769 Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 -0.00001 0.00000 -0.00001 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26449 0.00000 -0.00002 0.00000 -0.00002 1.26447 D6 -0.84894 0.00000 -0.00002 0.00000 -0.00002 -0.84896 D7 -2.94998 0.00000 -0.00002 0.00000 -0.00002 -2.95000 D8 0.00506 0.00000 0.00001 0.00000 0.00001 0.00508 D9 3.08666 0.00000 0.00001 0.00000 0.00001 3.08667 D10 -0.00608 0.00000 -0.00001 0.00000 -0.00001 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08131 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58259 0.00000 0.00000 0.00000 0.00000 -1.58259 D15 2.55897 0.00000 0.00000 0.00000 0.00000 2.55897 D16 0.51527 0.00000 0.00000 0.00000 -0.00001 0.51527 D17 1.48601 0.00000 -0.00001 0.00000 -0.00001 1.48601 D18 -0.65561 0.00000 -0.00001 0.00000 -0.00001 -0.65562 D19 -2.69931 0.00000 -0.00001 0.00000 -0.00001 -2.69932 D20 -0.00260 0.00000 -0.00001 0.00000 -0.00001 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00001 0.00000 0.00001 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13631 0.00000 0.00001 0.00000 0.00001 -3.13630 D30 0.95272 0.00000 0.00000 0.00000 0.00000 0.95272 D31 3.07485 0.00000 0.00000 0.00000 0.00001 3.07485 D32 -1.09203 0.00000 0.00000 0.00000 0.00000 -1.09202 D33 3.07680 0.00000 0.00000 0.00000 0.00001 3.07681 D34 -1.08425 0.00000 0.00000 0.00000 0.00001 -1.08425 D35 1.03206 0.00000 0.00000 0.00000 0.00001 1.03207 D36 -1.11123 0.00000 0.00000 0.00000 0.00000 -1.11123 D37 1.01090 0.00000 0.00000 0.00000 0.00001 1.01091 D38 3.12721 0.00000 0.00000 0.00000 0.00000 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08945 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 -0.00001 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 -0.00001 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 -0.00001 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 -0.00001 0.00000 -0.00001 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04245 0.00000 -0.00001 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00001 -0.00001 0.00000 1.00705 D55 3.10351 0.00000 0.00001 -0.00001 0.00000 3.10352 D56 -1.08917 0.00000 0.00001 -0.00001 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 -0.00001 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08501 0.00000 0.00001 -0.00001 0.00000 3.08502 D61 -1.10171 0.00000 0.00001 -0.00001 0.00000 -1.10170 D62 0.98880 0.00000 0.00001 -0.00001 0.00000 0.98880 D63 2.36970 0.00000 0.00001 -0.00001 0.00000 2.36970 D64 -0.78749 0.00000 0.00001 -0.00001 0.00000 -0.78749 D65 -1.76455 0.00000 0.00001 -0.00001 0.00001 -1.76454 D66 1.36144 0.00000 0.00002 -0.00001 0.00001 1.36145 D67 0.30967 0.00000 0.00001 -0.00001 0.00000 0.30967 D68 -2.84753 0.00000 0.00002 -0.00001 0.00001 -2.84752 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13765 0.00000 -0.00002 0.00000 -0.00001 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02643 0.00000 -0.00001 0.00000 -0.00001 -0.02644 D73 2.83199 0.00000 -0.00002 0.00000 -0.00002 2.83197 D74 -0.30739 0.00000 -0.00002 0.00000 -0.00002 -0.30741 D75 -0.32081 0.00000 -0.00001 0.00000 -0.00001 -0.32082 D76 2.82300 0.00000 0.00000 0.00000 -0.00001 2.82299 D77 3.13258 0.00000 0.00001 0.00000 0.00001 3.13260 D78 -0.02755 0.00000 0.00001 0.00000 0.00001 -0.02753 D79 -0.01121 0.00000 0.00001 0.00000 0.00001 -0.01120 D80 3.11185 0.00000 0.00001 0.00000 0.00001 3.11186 D81 -3.13623 0.00000 -0.00001 0.00000 -0.00001 -3.13624 D82 -0.00115 0.00000 -0.00001 0.00000 -0.00001 -0.00116 D83 0.00754 0.00000 -0.00001 0.00000 -0.00001 0.00753 D84 -3.14057 0.00000 -0.00001 0.00000 -0.00001 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11602 0.00000 -0.00001 0.00000 -0.00001 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 -0.00001 0.00000 -0.00001 0.00602 D92 -3.13154 0.00000 -0.00001 0.00000 -0.00001 -3.13155 D93 -3.14158 0.00000 0.00001 0.00000 0.00000 -3.14158 D94 0.00317 0.00000 0.00001 0.00000 0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00001 0.00000 0.00001 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 -0.00001 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 -0.00001 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02215 0.00000 0.00001 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00001 0.00000 0.00001 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.703037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927682 6.677270 2 9 0 -2.006956 10.812369 2.835649 3 9 0 2.412103 9.469347 -0.000049 4 8 0 1.072977 8.393421 4.471288 5 7 0 1.117243 11.169743 5.084407 6 7 0 2.151838 10.906594 5.914611 7 7 0 2.699548 12.550981 4.462273 8 7 0 -0.511401 7.358189 6.486238 9 7 0 3.789833 4.281885 11.978549 10 6 0 3.071523 11.759420 5.503013 11 6 0 1.463949 12.145410 4.227277 12 6 0 -0.104880 10.396154 5.145337 13 6 0 -0.064481 9.169027 4.193468 14 6 0 -1.365212 8.319476 4.372189 15 6 0 -1.373812 7.104283 3.433551 16 6 0 -1.499407 7.859325 5.800383 17 6 0 -2.209279 7.235629 8.040548 18 6 0 -0.890961 7.007081 7.765335 19 6 0 2.997870 4.744231 11.268403 20 6 0 0.109673 6.428946 8.681392 21 6 0 -0.108405 6.398408 10.064219 22 6 0 0.832824 5.843566 10.916352 23 6 0 2.017517 5.316149 10.389601 24 6 0 2.251286 5.348911 9.010513 25 6 0 1.300594 5.902580 8.167326 26 6 0 0.062492 9.652372 2.751388 27 6 0 1.188017 9.325411 1.997181 28 6 0 1.313316 9.799617 0.701610 29 6 0 0.353024 10.600217 0.105825 30 6 0 -0.775517 10.932560 0.846866 31 6 0 -0.899208 10.457747 2.141304 32 1 0 4.042638 11.816758 5.974031 33 1 0 0.794398 12.524830 3.468877 34 1 0 0.904580 7.946442 5.320442 35 1 0 -2.219797 8.957088 4.135880 36 1 0 -2.757799 7.022000 8.945761 37 1 0 -1.011585 6.825511 10.485841 38 1 0 0.658234 5.825398 11.985905 39 1 0 3.170004 4.940426 8.605403 40 1 0 1.475410 5.924254 7.098172 41 1 0 1.961305 8.705367 2.430197 42 1 0 0.485539 10.953738 -0.909409 43 1 0 -1.558824 11.555845 0.432537 44 1 0 -0.946223 11.045168 4.900751 45 1 0 -0.210247 10.061461 6.177647 46 1 0 -0.494658 6.482332 3.614668 47 1 0 -2.270437 6.502955 3.599956 48 1 0 -1.365088 7.426702 2.389981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904242 0.000000 3 F 8.727976 5.419683 0.000000 4 O 4.649169 4.244126 4.789961 0.000000 5 N 5.471892 3.865908 5.515405 2.843562 0.000000 6 N 5.993670 5.175369 6.092341 3.092437 1.352358 7 N 7.660632 5.274453 5.430599 4.464429 2.190561 8 N 2.553183 5.243553 7.421306 2.764414 4.375564 9 N 9.348856 12.642887 13.126108 8.980256 10.105173 10 C 7.269012 5.814007 5.996912 4.048283 2.083785 11 C 6.607220 3.969988 5.092209 3.780189 1.344173 12 C 4.096454 3.020892 5.802514 2.419221 1.447666 13 C 4.035586 2.883999 4.879471 1.404478 2.488596 14 C 2.848916 2.997883 5.891246 2.441322 3.846279 15 C 3.717688 3.808972 5.631721 2.953904 5.045657 16 C 1.733256 4.215178 7.178934 2.944302 4.279995 17 C 1.718008 6.318621 9.539280 4.985308 5.939846 18 C 2.539609 6.326726 8.790573 4.077957 5.343035 19 C 8.191606 11.531779 12.233064 7.951263 9.114043 20 C 3.986074 7.607051 9.482227 4.744691 6.035616 21 C 4.704308 8.679848 10.820033 6.054471 7.004740 22 C 6.078622 9.902075 11.610693 6.935292 7.903204 23 C 6.760619 10.171873 11.195962 6.737076 7.951110 24 C 6.292516 9.279598 9.909292 5.591245 7.112135 25 C 4.975495 7.966975 8.981275 4.462824 6.105819 26 C 5.265229 2.373880 3.622785 2.358833 2.976221 27 C 6.429393 3.622419 2.346920 2.646327 3.596878 28 C 7.599757 4.074800 1.344893 4.030586 4.596150 29 C 7.843574 3.614754 2.351570 4.944244 5.068991 30 C 6.923855 2.342252 3.608209 4.795893 4.647101 31 C 5.599985 1.354613 4.065354 3.685075 3.637976 32 H 8.069604 6.888819 6.622584 4.774554 3.125379 33 H 6.765450 3.343812 4.897590 4.260396 2.133173 34 H 4.126963 4.781712 5.735807 0.974274 3.238921 35 H 2.848869 2.275515 6.230796 3.357466 4.114776 36 H 2.453893 7.229393 10.618140 6.047855 6.865114 37 H 4.432344 8.683965 11.343077 6.555806 7.251190 38 H 6.777323 10.756407 12.649802 7.952121 8.740904 39 H 7.114984 9.724746 9.753939 5.780277 7.444168 40 H 4.914960 7.361361 7.989357 3.627569 5.630159 41 H 6.571663 4.511202 2.587079 2.247775 3.718928 42 H 8.877746 4.500886 2.596537 5.987671 6.030882 43 H 7.363212 2.555098 4.506536 5.765311 5.380549 44 H 4.130823 2.333236 6.146495 3.360561 2.075366 45 H 3.542019 3.867942 6.737302 2.709370 2.045897 46 H 4.208309 4.652218 5.517036 2.616015 5.170124 47 H 3.467230 4.384591 6.609516 3.938464 5.954737 48 H 4.613205 3.474674 4.914449 3.348215 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473341 6.432085 0.000000 9 N 9.129137 11.227692 7.624286 0.000000 10 C 1.320055 1.359439 5.759766 9.917764 0.000000 11 C 2.203396 1.321520 5.649991 11.283925 2.088249 12 C 2.438259 3.602037 3.345520 9.962221 3.475048 13 C 3.300537 4.376040 2.955616 9.967315 4.273121 14 C 4.630538 5.868222 2.474322 10.036600 5.726831 15 C 5.748342 6.878739 3.182314 10.375266 6.761211 16 C 4.757152 6.436878 1.302955 8.885036 6.016026 17 C 6.083990 8.071778 2.305144 7.760271 7.402069 18 C 5.281099 7.384904 1.379649 6.862048 6.588179 19 C 8.206923 10.361359 6.482042 1.159860 9.080640 20 C 5.645781 7.873228 2.463316 5.387457 6.876670 21 C 6.530826 8.781831 3.726329 4.831209 7.723794 22 C 7.238194 9.493640 4.871029 3.508706 8.325463 23 C 7.162168 9.377696 5.079527 2.595296 8.155084 24 C 6.362574 8.529786 4.247541 3.509260 7.353229 25 C 5.553332 7.738587 2.868481 4.832016 6.673629 26 C 3.993046 4.275877 4.420603 11.308214 4.589701 27 C 4.333053 4.331940 5.187448 11.481912 4.665067 28 C 5.394803 4.861505 6.538508 12.796400 5.475910 29 C 6.088644 5.318862 7.208859 13.881446 6.153343 30 C 5.852531 5.269395 6.681946 13.747300 6.096156 31 C 4.873211 4.766505 5.351271 12.525963 5.363035 32 H 2.099299 2.151369 6.393783 9.638073 1.080838 33 H 3.231555 2.148748 6.124031 12.220200 3.147835 34 H 3.266678 5.015988 1.926169 8.129210 4.389507 35 H 5.106432 6.101029 3.316516 10.930720 6.141676 36 H 6.955752 8.969612 3.347922 7.718647 8.262969 37 H 6.896277 9.101478 4.065803 5.634876 8.114420 38 H 8.056675 10.295896 5.827849 3.491332 9.113971 39 H 6.623608 8.677983 4.887656 3.492274 7.492209 40 H 5.165470 7.236020 2.525480 5.645530 6.256298 41 H 4.125875 4.411698 4.937675 10.680905 4.472362 42 H 7.024672 6.025611 8.283566 14.883932 6.961005 43 H 6.651592 5.946663 7.440747 14.657047 6.869592 44 H 3.262683 3.968802 4.036912 10.875084 4.124944 45 H 2.522475 4.196084 2.737445 9.113430 3.756089 46 H 5.645155 6.910129 3.002220 9.651598 6.643128 47 H 6.656289 7.875466 3.486583 10.576429 7.732308 48 H 6.074656 6.861042 4.184830 11.331537 6.938800 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346057 1.553553 0.000000 14 C 4.760559 2.549272 1.563835 0.000000 15 C 5.839166 3.921329 2.560272 1.535517 0.000000 16 C 5.443039 2.968046 2.521212 1.506481 2.487520 17 C 7.220774 4.774898 4.810219 3.917145 4.683981 18 C 6.668274 4.355241 4.256209 3.668887 4.359696 19 C 10.329948 8.891751 8.888843 8.909357 9.277196 20 C 7.372324 5.318689 5.261163 4.931391 5.495147 21 C 8.340876 6.338563 6.491839 6.137529 6.787140 22 C 9.211692 7.410125 7.553874 7.334000 7.902591 23 C 9.215176 7.603507 7.587585 7.528086 7.942617 24 C 8.348152 6.779806 6.569626 6.589186 6.879329 25 C 7.384010 5.594639 5.322092 5.229816 5.568228 26 C 3.218318 2.512413 1.526217 2.538099 3.003510 27 C 3.605809 3.567767 2.533157 3.629263 3.682327 28 C 4.237424 4.702537 3.806447 4.778963 4.684974 29 C 4.539619 5.064386 4.351027 5.133807 5.126136 30 C 4.232421 4.383416 3.849073 4.427623 4.658819 31 C 3.575472 3.107888 2.562995 3.125093 3.625034 32 H 3.131900 4.461699 5.200895 6.636394 7.615733 33 H 1.080477 2.854905 3.538943 4.812992 5.838211 34 H 4.374841 2.655327 1.924542 2.488030 3.075818 35 H 4.872755 2.750053 2.166477 1.092111 2.154495 36 H 8.144727 5.732898 5.869240 4.953817 5.683894 37 H 8.578999 6.487880 6.781079 6.303469 7.067087 38 H 10.039325 8.262416 8.510244 8.263378 8.882990 39 H 8.601767 7.243058 6.914342 7.064436 7.216411 40 H 6.851639 5.129208 4.619212 4.608384 4.789570 41 H 3.912896 3.807870 2.725420 3.871171 3.833170 42 H 5.363107 6.108965 5.433881 6.185458 6.093996 43 H 4.887208 5.066491 4.698358 5.102199 5.371845 44 H 2.733684 1.090367 2.190348 2.807904 4.226829 45 H 3.309036 1.090314 2.180516 2.761908 4.198673 46 H 6.023444 4.220530 2.781796 2.169516 1.092033 47 H 6.795328 4.715384 3.510903 2.171526 1.092348 48 H 5.800459 4.242377 2.824862 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613661 5.702192 0.000000 20 C 3.596573 2.537510 1.474676 4.227597 0.000000 21 C 4.716933 3.034774 2.503547 3.719584 1.400250 22 C 5.972915 4.411629 3.775461 2.453549 2.420880 23 C 6.316441 5.202717 4.266764 1.435436 2.792161 24 C 5.538485 4.939350 3.764800 2.453792 2.421013 25 C 4.155873 3.756634 2.486852 3.720107 1.399863 26 C 3.866642 6.243140 5.748591 10.258939 6.749640 27 C 4.882213 7.240931 6.555029 10.498492 7.364170 28 C 6.137885 8.534794 7.909065 11.834347 8.745690 29 C 6.585740 8.991422 8.551386 12.879865 9.539343 30 C 5.874191 8.214135 7.955370 12.694183 9.079972 31 C 4.527791 6.848314 6.598248 11.451437 7.747375 32 H 6.812173 8.021452 7.119141 8.896210 7.199064 33 H 5.697754 7.609066 7.193437 11.235018 8.049780 34 H 2.452975 4.195277 3.175511 7.072077 3.772354 35 H 2.120051 4.267313 4.329119 9.790051 5.699089 36 H 3.489708 1.079779 2.208780 6.611401 2.940068 37 H 4.822889 2.753566 2.729226 4.584742 2.161139 38 H 6.859515 5.077127 4.648612 2.675374 3.403674 39 H 6.179927 5.875687 4.633381 2.675760 3.403981 40 H 3.778663 4.023022 2.686510 4.593601 2.150938 41 H 4.904128 7.143524 6.283574 9.740583 6.905655 42 H 7.650929 10.059230 9.629228 13.898521 10.611243 43 H 6.517788 8.773208 8.654896 13.585932 9.854572 44 H 3.356330 5.095706 4.951267 9.787987 6.059511 45 H 2.579471 3.930885 3.509040 8.029991 4.423376 46 H 2.771819 4.805808 4.202434 8.590600 5.102917 47 H 2.697426 4.501045 4.416727 9.468540 5.611719 48 H 3.440356 5.716474 5.412514 10.249754 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005934 9.042513 8.998180 7.904887 6.702703 27 C 8.679006 9.581284 9.337824 8.132030 7.056851 28 C 10.062205 10.964586 10.698344 9.472404 8.421638 29 C 10.818397 11.820466 11.681094 10.510617 9.378352 30 C 10.293841 11.396453 11.419671 10.343297 9.121407 31 C 8.937347 10.064395 10.147793 9.122053 7.867758 32 H 7.957343 8.390975 8.115188 7.366289 6.877998 33 H 9.046913 10.005281 10.067647 9.182923 8.135469 34 H 5.091755 5.978415 5.818372 4.709290 3.526890 35 H 6.793381 8.061470 8.385720 7.534692 6.162446 36 H 2.942636 4.261984 5.272404 5.281511 4.281310 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239178 9.026527 8.651131 7.392594 6.419253 42 H 11.896399 12.887322 12.719945 11.529822 10.419484 43 H 11.021442 12.176226 12.282799 11.252762 9.998132 44 H 6.996837 8.149179 8.469527 7.717614 6.493452 45 H 5.341701 6.429149 6.724691 6.024318 4.851573 46 H 6.461652 7.448813 7.319203 6.159545 4.928057 47 H 6.817038 7.974626 8.117533 7.145063 5.828686 48 H 7.844143 8.946292 8.938142 7.824757 6.542670 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559816 5.492814 6.270286 7.037689 7.091138 33 H 3.049834 3.543600 3.918396 3.899880 3.445997 34 H 3.196771 3.609148 4.993489 5.876985 5.634936 35 H 2.758457 4.040160 4.998695 5.055751 4.099518 36 H 7.296791 8.316124 9.604955 10.031217 9.209452 37 H 8.304610 9.118394 10.487214 11.129029 10.480144 38 H 10.013837 10.597422 11.981605 12.807355 12.337622 39 H 8.131946 8.174654 9.461975 10.592990 10.567293 40 H 5.898282 6.137636 7.480690 8.486300 8.320374 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752662 3.992901 4.928458 4.987718 4.059039 45 H 3.461357 4.469139 5.690060 6.121646 5.430982 46 H 3.332390 3.678417 4.770645 5.476086 5.248250 47 H 4.010169 4.743000 5.666717 5.989913 5.425467 48 H 2.668747 3.205891 3.956662 4.270887 3.875543 31 32 33 34 35 31 C 0.000000 32 H 6.399887 0.000000 33 H 2.983887 4.162719 0.000000 34 H 4.434773 5.025329 4.939845 0.000000 35 H 2.823874 7.125630 4.717949 3.490892 0.000000 36 H 7.845976 8.835544 8.537886 5.235509 5.212386 37 H 9.101487 8.415114 9.218547 5.622235 6.806277 38 H 10.990925 9.137462 10.837006 6.999137 8.928238 39 H 9.422520 7.414145 9.463117 4.995923 8.072185 40 H 7.124739 6.525025 7.563277 2.752348 5.623861 41 H 3.367021 5.154752 4.126600 3.169566 4.522647 42 H 3.386795 7.796122 4.661878 6.930401 6.063035 43 H 2.135603 7.883693 3.961811 6.556506 4.572218 44 H 2.821669 5.161010 2.696187 3.633692 2.562634 45 H 4.113851 4.605383 3.796700 2.539871 3.070300 46 H 4.258917 7.389841 6.180186 2.647858 3.061402 47 H 4.432642 8.586481 6.758208 3.889018 2.512479 48 H 3.076706 7.833360 5.640772 3.742877 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726903 2.457379 0.000000 39 H 6.291871 4.957346 4.303482 0.000000 40 H 4.747493 4.298105 4.956559 2.472106 0.000000 41 H 8.219261 8.790071 10.064978 7.332728 5.455335 42 H 11.095142 12.212099 13.878718 11.571427 9.507729 43 H 9.719479 11.124049 13.085629 11.529151 9.238620 44 H 5.985800 7.000216 8.945373 8.242308 6.075914 45 H 4.836404 5.447390 7.241157 6.598870 4.561281 46 H 5.816666 6.899131 8.475749 6.380804 4.040721 47 H 5.393010 7.007436 8.908441 7.556083 5.157885 48 H 6.714289 8.125845 9.936789 8.085796 5.700250 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475715 5.984668 4.538833 0.000000 45 H 4.538503 7.176812 6.087539 1.771949 0.000000 46 H 3.518041 6.435956 6.082675 4.762078 4.411339 47 H 4.911884 6.909360 6.005884 4.906864 4.853024 48 H 3.563916 5.172115 4.573723 4.424106 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319095 0.0729733 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765322786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4340760213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000034 -0.000005 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3666 3665. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 0.000001891 0.000001170 2 9 0.000000371 0.000001881 0.000001241 3 9 -0.000001574 -0.000000553 -0.000000699 4 8 -0.000000524 -0.000000369 -0.000000283 5 7 0.000001616 -0.000000469 -0.000000020 6 7 0.000001576 -0.000001092 -0.000000245 7 7 0.000002140 -0.000001233 -0.000000408 8 7 -0.000000608 0.000000478 0.000000091 9 7 -0.000000124 -0.000003195 -0.000002021 10 6 0.000002035 -0.000001896 -0.000000745 11 6 0.000001836 -0.000000567 0.000000159 12 6 0.000001020 0.000000311 0.000000445 13 6 -0.000000076 0.000000478 0.000000238 14 6 -0.000000529 0.000001228 0.000000729 15 6 -0.000001684 0.000001384 0.000000491 16 6 -0.000000023 0.000000971 0.000000718 17 6 0.000000231 0.000001335 0.000000962 18 6 0.000000105 0.000000447 0.000000081 19 6 -0.000000185 -0.000002376 -0.000001709 20 6 -0.000000029 -0.000000277 -0.000000229 21 6 0.000000564 -0.000000418 -0.000000052 22 6 0.000000555 -0.000001187 -0.000000677 23 6 -0.000000129 -0.000001810 -0.000001018 24 6 -0.000000607 -0.000001679 -0.000001076 25 6 -0.000000512 -0.000000935 -0.000000751 26 6 -0.000000326 0.000000527 0.000000367 27 6 -0.000000858 -0.000000017 -0.000000216 28 6 -0.000001110 0.000000050 -0.000000181 29 6 -0.000000786 0.000000744 0.000000256 30 6 -0.000000325 0.000001350 0.000000748 31 6 -0.000000031 0.000001148 0.000000794 32 1 0.000002276 -0.000002402 -0.000001022 33 1 0.000001759 -0.000000007 0.000000384 34 1 -0.000000412 -0.000000299 -0.000000407 35 1 -0.000000261 0.000001788 0.000001092 36 1 0.000000379 0.000001488 0.000001066 37 1 0.000000871 0.000000152 0.000000332 38 1 0.000000842 -0.000001168 -0.000000535 39 1 -0.000001001 -0.000002231 -0.000001659 40 1 -0.000000943 -0.000000920 -0.000000795 41 1 -0.000001079 -0.000000565 -0.000000614 42 1 -0.000001015 0.000000802 0.000000285 43 1 -0.000000111 0.000001901 0.000001153 44 1 0.000001395 0.000000904 0.000000862 45 1 0.000001256 0.000000245 0.000000429 46 1 -0.000002054 0.000000804 0.000000043 47 1 -0.000002015 0.000001886 0.000000732 48 1 -0.000001915 0.000001473 0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003195 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000406 RMS 0.000000084 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 DE= -6.59D-11 DEPred=-8.70D-11 R= 7.58D-01 Trust test= 7.58D-01 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00002 0.00072 0.00155 0.00289 Eigenvalues --- 0.00315 0.00519 0.00622 0.00770 0.00821 Eigenvalues --- 0.01284 0.01566 0.01764 0.01794 0.01896 Eigenvalues --- 0.01947 0.01990 0.02054 0.02111 0.02132 Eigenvalues --- 0.02160 0.02179 0.02209 0.02234 0.02252 Eigenvalues --- 0.02283 0.02313 0.02351 0.02449 0.02504 Eigenvalues --- 0.02575 0.02926 0.03124 0.03440 0.03778 Eigenvalues --- 0.04426 0.04586 0.04786 0.04861 0.05150 Eigenvalues --- 0.05495 0.05650 0.05868 0.05930 0.06485 Eigenvalues --- 0.07098 0.07573 0.08543 0.08694 0.10666 Eigenvalues --- 0.11871 0.12096 0.12904 0.13404 0.14175 Eigenvalues --- 0.15162 0.15362 0.15522 0.15726 0.15851 Eigenvalues --- 0.15903 0.15965 0.16021 0.16118 0.16630 Eigenvalues --- 0.17014 0.17363 0.17797 0.18401 0.18883 Eigenvalues --- 0.20019 0.20553 0.21610 0.22174 0.22346 Eigenvalues --- 0.22756 0.22946 0.23354 0.23829 0.24289 Eigenvalues --- 0.24656 0.24957 0.25537 0.26011 0.26738 Eigenvalues --- 0.27995 0.28253 0.29318 0.29597 0.30346 Eigenvalues --- 0.31351 0.31849 0.32540 0.33441 0.34227 Eigenvalues --- 0.34490 0.34688 0.34913 0.35076 0.35342 Eigenvalues --- 0.35434 0.35508 0.35519 0.35590 0.35663 Eigenvalues --- 0.35886 0.36058 0.36204 0.36456 0.36948 Eigenvalues --- 0.38057 0.38219 0.39597 0.41098 0.41283 Eigenvalues --- 0.42370 0.42761 0.43108 0.43923 0.43980 Eigenvalues --- 0.45519 0.46258 0.46547 0.47094 0.47685 Eigenvalues --- 0.47914 0.48579 0.49217 0.49584 0.50938 Eigenvalues --- 0.52255 0.52551 0.53695 0.55130 0.60403 Eigenvalues --- 0.61590 0.63483 1.25584 Eigenvalue 1 is 3.04D-12 Eigenvector: D5 D7 D6 D52 D50 1 0.39864 0.39565 0.34188 0.20979 0.19606 D48 D53 A84 D51 D49 1 0.19200 0.18811 0.18540 0.17438 0.17032 Eigenvalue 2 is 1.75D-05 Eigenvector: D36 D33 A2 A85 D43 1 -0.24416 -0.20349 0.18268 0.17298 -0.16676 D5 D58 D27 D57 D46 1 0.16626 0.14840 -0.14532 0.14010 -0.13992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 117 116 115 114 113 RFO step: Lambda=-7.20449882D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.03693 0.08804 0.00333 0.67824 0.19346 Iteration 1 RMS(Cart)= 0.00010069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00002 0.00002 3.27540 R2 3.24657 0.00000 0.00000 0.00002 0.00002 3.24658 R3 2.55985 0.00000 0.00000 0.00001 0.00001 2.55986 R4 2.54148 0.00000 0.00000 -0.00002 -0.00002 2.54146 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 -0.00001 1.84111 R7 2.55559 0.00000 0.00000 -0.00001 -0.00001 2.55558 R8 2.54012 0.00000 0.00000 0.00002 0.00002 2.54014 R9 2.73569 0.00000 0.00000 -0.00001 -0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00001 2.49455 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49731 0.00000 0.00000 0.00001 0.00001 2.49732 R13 2.46223 0.00000 0.00000 -0.00001 -0.00001 2.46222 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19182 0.00000 0.00000 0.00001 0.00001 2.19183 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00001 0.00001 2.04182 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00003 0.00003 2.95525 R22 2.88413 0.00000 0.00000 -0.00003 -0.00003 2.88410 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84684 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06379 0.00000 0.00000 -0.00001 -0.00001 2.06378 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00001 0.00001 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 -0.00004 -0.00004 2.71254 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 -0.00001 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 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 2.63380 0.00000 0.00000 -0.00002 -0.00002 2.63379 R44 2.63595 0.00000 0.00000 -0.00003 -0.00002 2.63592 R45 2.61785 0.00000 0.00000 0.00001 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61717 0.00000 0.00000 0.00001 0.00001 2.61719 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 2.61597 0.00000 0.00000 -0.00002 -0.00002 2.61595 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00008 0.00008 1.86070 A3 1.91280 0.00000 0.00000 -0.00002 -0.00002 1.91277 A4 2.11300 0.00000 0.00000 0.00002 0.00002 2.11302 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00003 0.00003 1.78841 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 -0.00001 -0.00001 2.00892 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00001 0.00001 2.15148 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92894 A13 2.14437 0.00000 0.00000 -0.00002 -0.00002 2.14435 A14 2.20985 0.00000 0.00000 0.00002 0.00002 2.20987 A15 1.95449 0.00000 0.00000 0.00002 0.00002 1.95451 A16 1.90063 0.00000 0.00000 -0.00002 -0.00002 1.90061 A17 1.86029 0.00000 0.00000 0.00004 0.00004 1.86033 A18 1.93134 0.00000 0.00000 -0.00002 -0.00002 1.93132 A19 1.91787 0.00000 0.00000 -0.00003 -0.00003 1.91785 A20 1.89709 0.00000 0.00000 0.00001 0.00001 1.89709 A21 1.91353 0.00000 0.00000 0.00003 0.00003 1.91356 A22 1.92945 0.00000 0.00000 0.00003 0.00003 1.92948 A23 1.86964 0.00000 0.00000 -0.00005 -0.00005 1.86959 A24 1.91500 0.00000 0.00000 0.00001 0.00001 1.91502 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 -0.00001 -0.00001 1.92753 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 -0.00001 -0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 -0.00002 -0.00002 1.91481 A31 1.90222 0.00000 0.00000 0.00001 0.00001 1.90223 A32 1.88995 0.00000 0.00000 0.00002 0.00002 1.88997 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 -0.00001 -0.00001 1.92529 A35 1.92877 0.00000 0.00000 -0.00003 -0.00003 1.92875 A36 1.89866 0.00000 0.00000 0.00001 0.00001 1.89867 A37 1.89668 0.00000 0.00000 0.00001 0.00002 1.89669 A38 1.89083 0.00000 0.00000 0.00001 0.00001 1.89084 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10972 A44 2.24729 0.00000 0.00000 0.00002 0.00002 2.24731 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99296 A46 2.08175 0.00000 0.00000 -0.00001 0.00000 2.08175 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11336 0.00000 0.00000 0.00002 0.00002 2.11338 A49 2.09043 0.00000 0.00000 -0.00002 -0.00002 2.09041 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 -0.00001 -0.00001 2.10028 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07646 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 -0.00001 -0.00001 2.09284 A59 2.09848 0.00000 0.00000 0.00001 0.00001 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 -0.00001 -0.00001 2.08526 A65 2.09157 0.00000 0.00000 0.00001 0.00001 2.09158 A66 2.09924 0.00000 0.00000 -0.00001 -0.00001 2.09923 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00001 0.00001 2.04378 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08885 A71 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A72 2.06890 0.00000 0.00000 0.00001 0.00001 2.06891 A73 2.07604 0.00000 0.00000 0.00002 0.00002 2.07605 A74 2.13825 0.00000 0.00000 -0.00002 -0.00002 2.13822 A75 2.06200 0.00000 0.00000 0.00001 0.00001 2.06202 A76 2.10256 0.00000 0.00000 -0.00001 -0.00001 2.10254 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 -0.00001 -0.00001 2.08163 A79 2.11828 0.00000 0.00000 0.00000 -0.00001 2.11827 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08329 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00006 -0.00006 3.14145 A85 3.14189 0.00000 0.00001 0.00007 0.00008 3.14197 D1 0.00026 0.00000 -0.00001 0.00002 0.00001 0.00027 D2 3.12761 0.00000 -0.00001 0.00006 0.00005 3.12766 D3 0.00807 0.00000 0.00001 0.00001 0.00002 0.00808 D4 -3.11310 0.00000 0.00000 -0.00003 -0.00003 -3.11312 D5 1.26447 0.00000 0.00000 0.00002 0.00001 1.26448 D6 -0.84896 0.00000 0.00000 -0.00004 -0.00004 -0.84900 D7 -2.95000 0.00000 0.00000 -0.00001 -0.00001 -2.95001 D8 0.00508 0.00000 0.00000 0.00005 0.00005 0.00513 D9 3.08667 0.00000 0.00001 0.00005 0.00005 3.08672 D10 -0.00608 0.00000 0.00000 -0.00001 -0.00001 -0.00609 D11 -3.14014 0.00000 0.00000 -0.00001 -0.00001 -3.14015 D12 -3.08132 0.00000 -0.00001 -0.00001 -0.00001 -3.08133 D13 0.06781 0.00000 -0.00001 0.00000 -0.00001 0.06780 D14 -1.58259 0.00000 0.00000 0.00002 0.00002 -1.58257 D15 2.55897 0.00000 0.00001 0.00004 0.00005 2.55902 D16 0.51527 0.00000 0.00000 0.00002 0.00002 0.51529 D17 1.48601 0.00000 0.00001 0.00001 0.00003 1.48603 D18 -0.65562 0.00000 0.00002 0.00004 0.00005 -0.65556 D19 -2.69932 0.00000 0.00001 0.00001 0.00003 -2.69929 D20 -0.00262 0.00000 0.00000 -0.00008 -0.00007 -0.00269 D21 3.13199 0.00000 0.00000 -0.00002 -0.00002 3.13197 D22 -0.00085 0.00000 0.00000 0.00007 0.00007 -0.00078 D23 -3.13534 0.00000 0.00000 0.00002 0.00002 -3.13532 D24 0.00412 0.00000 0.00000 -0.00004 -0.00003 0.00408 D25 3.13783 0.00000 0.00000 -0.00004 -0.00003 3.13779 D26 -0.00853 0.00000 0.00001 -0.00005 -0.00004 -0.00857 D27 -3.13583 0.00000 0.00000 -0.00008 -0.00007 -3.13590 D28 0.01515 0.00000 0.00000 0.00005 0.00005 0.01521 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00000 -0.00006 -0.00007 0.95265 D31 3.07485 0.00000 0.00000 0.00000 0.00000 3.07485 D32 -1.09202 0.00000 0.00000 -0.00001 -0.00001 -1.09204 D33 3.07681 0.00000 -0.00001 -0.00009 -0.00009 3.07672 D34 -1.08425 0.00000 -0.00001 -0.00002 -0.00003 -1.08427 D35 1.03207 0.00000 0.00000 -0.00004 -0.00004 1.03202 D36 -1.11123 0.00000 0.00000 -0.00011 -0.00011 -1.11134 D37 1.01091 0.00000 -0.00001 -0.00004 -0.00005 1.01086 D38 3.12722 0.00000 0.00000 -0.00006 -0.00006 3.12716 D39 -1.04233 0.00000 0.00000 0.00002 0.00001 -1.04232 D40 1.08946 0.00000 0.00000 -0.00001 -0.00002 1.08944 D41 -3.13060 0.00000 0.00000 0.00001 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 -0.00005 -0.00005 3.12824 D43 -1.02310 0.00000 0.00000 -0.00008 -0.00008 -1.02318 D44 1.04003 0.00000 0.00000 -0.00006 -0.00006 1.03996 D45 1.02373 0.00000 0.00000 -0.00004 -0.00004 1.02369 D46 -3.12767 0.00000 0.00000 -0.00007 -0.00007 -3.12774 D47 -1.06454 0.00000 0.00000 -0.00005 -0.00005 -1.06459 D48 -0.02879 0.00000 0.00000 -0.00003 -0.00004 -0.02882 D49 -3.13849 0.00000 0.00000 -0.00006 -0.00006 -3.13855 D50 2.04345 0.00000 0.00000 -0.00003 -0.00003 2.04342 D51 -1.06625 0.00000 0.00000 -0.00005 -0.00006 -1.06631 D52 -2.13104 0.00000 0.00000 -0.00003 -0.00003 -2.13107 D53 1.04244 0.00000 0.00000 -0.00005 -0.00005 1.04239 D54 1.00705 0.00000 0.00001 0.00000 0.00001 1.00706 D55 3.10352 0.00000 0.00001 0.00000 0.00002 3.10353 D56 -1.08916 0.00000 0.00001 0.00000 0.00001 -1.08916 D57 -1.13154 0.00000 0.00001 0.00002 0.00003 -1.13150 D58 0.96493 0.00000 0.00001 0.00003 0.00004 0.96497 D59 3.05543 0.00000 0.00001 0.00002 0.00003 3.05546 D60 3.08502 0.00000 0.00001 0.00001 0.00002 3.08504 D61 -1.10170 0.00000 0.00001 0.00002 0.00003 -1.10168 D62 0.98880 0.00000 0.00001 0.00001 0.00002 0.98882 D63 2.36970 0.00000 0.00002 -0.00004 -0.00003 2.36968 D64 -0.78749 0.00000 0.00002 -0.00001 0.00001 -0.78747 D65 -1.76454 0.00000 0.00002 -0.00006 -0.00004 -1.76458 D66 1.36145 0.00000 0.00002 -0.00002 0.00000 1.36145 D67 0.30967 0.00000 0.00002 -0.00005 -0.00004 0.30964 D68 -2.84752 0.00000 0.00002 -0.00002 0.00000 -2.84751 D69 -0.01466 0.00000 -0.00001 -0.00003 -0.00004 -0.01470 D70 3.13763 0.00000 -0.00001 0.00002 0.00002 3.13765 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10446 D72 -0.02644 0.00000 0.00000 0.00006 0.00006 -0.02638 D73 2.83197 0.00000 -0.00001 0.00009 0.00008 2.83205 D74 -0.30741 0.00000 -0.00002 0.00012 0.00011 -0.30730 D75 -0.32082 0.00000 -0.00002 0.00004 0.00002 -0.32080 D76 2.82299 0.00000 -0.00002 0.00007 0.00005 2.82304 D77 3.13260 0.00000 0.00000 -0.00002 -0.00002 3.13258 D78 -0.02753 0.00000 0.00000 -0.00001 -0.00001 -0.02754 D79 -0.01120 0.00000 0.00000 -0.00005 -0.00005 -0.01125 D80 3.11186 0.00000 0.00000 -0.00004 -0.00004 3.11182 D81 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13623 D82 -0.00116 0.00000 0.00000 0.00003 0.00003 -0.00113 D83 0.00753 0.00000 0.00000 0.00004 0.00004 0.00757 D84 -3.14058 0.00000 0.00000 0.00006 0.00006 -3.14052 D85 0.00728 0.00000 0.00000 0.00002 0.00002 0.00729 D86 3.13921 0.00000 0.00000 0.00001 0.00001 3.13922 D87 -3.11603 0.00000 0.00000 0.00001 0.00001 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00002 0.00002 3.13799 D90 0.00040 0.00000 0.00000 0.00002 0.00002 0.00042 D91 0.00602 0.00000 0.00000 0.00003 0.00003 0.00605 D92 -3.13155 0.00000 0.00000 0.00003 0.00003 -3.13152 D93 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D94 0.00318 0.00000 0.00000 -0.00004 -0.00004 0.00314 D95 -0.00401 0.00000 0.00000 -0.00003 -0.00003 -0.00404 D96 3.14075 0.00000 0.00000 -0.00004 -0.00004 3.14071 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 -0.00002 -0.00002 -3.13509 D99 3.13840 0.00000 0.00000 0.00001 0.00001 3.13841 D100 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00334 D101 -3.10966 0.00000 0.00000 -0.00002 -0.00002 -3.10967 D102 0.02721 0.00000 0.00000 -0.00003 -0.00003 0.02718 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 -0.00001 -0.00001 3.13862 D105 -0.02214 0.00000 0.00000 0.00004 0.00004 -0.02210 D106 3.10872 0.00000 0.00000 0.00004 0.00004 3.10876 D107 -3.13280 0.00000 0.00000 0.00002 0.00002 -3.13278 D108 -0.00194 0.00000 0.00000 0.00002 0.00002 -0.00192 D109 3.13917 0.00000 0.00000 -0.00001 -0.00001 3.13915 D110 -0.00044 0.00000 0.00000 -0.00001 -0.00001 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00001 0.00001 -3.13726 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 -0.00001 -0.00001 -0.00084 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00003 0.00003 0.00072 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14036 0.00000 0.00000 0.00002 0.00002 -3.14034 D120 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00010 D121 3.13176 0.00000 0.00000 -0.00004 -0.00004 3.13172 D122 0.00071 0.00000 0.00000 -0.00003 -0.00003 0.00068 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000101 0.000004 NO Predicted change in Energy=-9.709119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992944 7.927724 6.677324 2 9 0 -2.006965 10.812300 2.835586 3 9 0 2.412220 9.469253 0.000097 4 8 0 1.072959 8.393453 4.471300 5 7 0 1.117216 11.169793 5.084416 6 7 0 2.151797 10.906670 5.914640 7 7 0 2.699551 12.551035 4.462310 8 7 0 -0.511442 7.358168 6.486228 9 7 0 3.789803 4.281683 11.978396 10 6 0 3.071483 11.759528 5.503103 11 6 0 1.463958 12.145455 4.227279 12 6 0 -0.104911 10.396220 5.145321 13 6 0 -0.064507 9.169055 4.193502 14 6 0 -1.365267 8.319517 4.372208 15 6 0 -1.373886 7.104332 3.433567 16 6 0 -1.499447 7.859327 5.800395 17 6 0 -2.209281 7.235672 8.040598 18 6 0 -0.890971 7.007119 7.765346 19 6 0 2.997902 4.744136 11.268243 20 6 0 0.109674 6.428966 8.681381 21 6 0 -0.108371 6.398384 10.064213 22 6 0 0.832875 5.843502 10.916301 23 6 0 2.017552 5.316109 10.389504 24 6 0 2.251310 5.348951 9.010421 25 6 0 1.300599 5.902651 8.167273 26 6 0 0.062501 9.652349 2.751425 27 6 0 1.188056 9.325379 1.997284 28 6 0 1.313400 9.799516 0.701687 29 6 0 0.353087 10.600056 0.105839 30 6 0 -0.775497 10.932390 0.846822 31 6 0 -0.899197 10.457655 2.141277 32 1 0 4.042568 11.816890 5.974178 33 1 0 0.794414 12.524851 3.468851 34 1 0 0.904656 7.946456 5.320459 35 1 0 -2.219839 8.957144 4.135910 36 1 0 -2.757783 7.022088 8.945837 37 1 0 -1.011541 6.825482 10.485859 38 1 0 0.658308 5.825294 11.985855 39 1 0 3.170033 4.940518 8.605280 40 1 0 1.475405 5.924414 7.098118 41 1 0 1.961353 8.705386 2.430364 42 1 0 0.485628 10.953533 -0.909412 43 1 0 -1.558802 11.555635 0.432432 44 1 0 -0.946225 11.045245 4.900649 45 1 0 -0.210365 10.061543 6.177627 46 1 0 -0.494752 6.482359 3.614693 47 1 0 -2.270534 6.503038 3.599961 48 1 0 -1.365143 7.426782 2.390010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904272 0.000000 3 F 8.727971 5.419684 0.000000 4 O 4.649195 4.244091 4.789846 0.000000 5 N 5.471908 3.865947 5.515358 2.843578 0.000000 6 N 5.993677 5.175401 6.092274 3.092472 1.352354 7 N 7.660665 5.274536 5.430588 4.464457 2.190578 8 N 2.553187 5.243549 7.421211 2.764431 4.375625 9 N 9.348831 12.642882 13.125863 8.980223 10.105234 10 C 7.269029 5.814080 5.996921 4.048355 2.083805 11 C 6.607265 3.970066 5.092183 3.780205 1.344184 12 C 4.096491 3.020896 5.802461 2.419248 1.447659 13 C 4.035594 2.883979 4.879441 1.404478 2.488604 14 C 2.848928 2.997825 5.891236 2.441358 3.846302 15 C 3.717698 3.808857 5.631711 2.953941 5.045678 16 C 1.733267 4.215177 7.178890 2.944326 4.280039 17 C 1.718017 6.318651 9.539225 4.985323 5.939857 18 C 2.539606 6.326720 8.790465 4.077951 5.343038 19 C 8.191582 11.531739 12.232779 7.951186 9.114042 20 C 3.986071 7.607043 9.482075 4.744672 6.035623 21 C 4.704324 8.679883 10.819891 6.054463 7.004769 22 C 6.078635 9.902101 11.610509 6.935268 7.903234 23 C 6.760613 10.171850 11.195720 6.737021 7.951112 24 C 6.292505 9.279530 9.909022 5.591165 7.112094 25 C 4.975479 7.966902 8.981042 4.462750 6.105769 26 C 5.265241 2.373871 3.622776 2.358774 2.976224 27 C 6.429384 3.622409 2.346920 2.646221 3.596841 28 C 7.599765 4.074810 1.344883 4.030484 4.596135 29 C 7.843576 3.614749 2.351580 4.944144 5.068996 30 C 6.923861 2.342247 3.608220 4.795814 4.647142 31 C 5.600004 1.354617 4.065351 3.685014 3.638011 32 H 8.069600 6.888891 6.622618 4.774635 3.125395 33 H 6.765497 3.343887 4.897575 4.260392 2.133174 34 H 4.127072 4.781757 5.735670 0.974271 3.238950 35 H 2.848891 2.275470 6.230825 3.357491 4.114780 36 H 2.453901 7.229426 10.618089 6.047869 6.865104 37 H 4.432363 8.684024 11.342966 6.555807 7.251223 38 H 6.777342 10.756456 12.649626 7.952102 8.740946 39 H 7.114963 9.724633 9.753609 5.780162 7.444085 40 H 4.914923 7.361217 7.989080 3.627436 5.630035 41 H 6.571642 4.511191 2.587078 2.247658 3.718853 42 H 8.877756 4.500886 2.596546 5.987573 6.030891 43 H 7.363231 2.555102 4.506542 5.765242 5.380604 44 H 4.130928 2.333221 6.146407 3.360572 2.075348 45 H 3.541981 3.867900 6.737257 2.709427 2.045922 46 H 4.208296 4.652117 5.517003 2.616061 5.170161 47 H 3.467243 4.384458 6.609511 3.938508 5.954751 48 H 4.613213 3.474507 4.914453 3.348217 5.237562 6 7 8 9 10 6 N 0.000000 7 N 2.261246 0.000000 8 N 4.473413 6.432153 0.000000 9 N 9.129220 11.227751 7.624263 0.000000 10 C 1.320058 1.359436 5.759849 9.917841 0.000000 11 C 2.203383 1.321524 5.650060 11.283984 2.088253 12 C 2.438265 3.602046 3.345603 9.962293 3.475067 13 C 3.300549 4.376079 2.955614 9.967281 4.273176 14 C 4.630571 5.868272 2.474326 10.036580 5.726897 15 C 5.748385 6.878791 3.182291 10.375218 6.761296 16 C 4.757198 6.436939 1.302951 8.885011 6.016091 17 C 6.083989 8.071795 2.305153 7.760240 7.402069 18 C 5.281103 7.384911 1.379646 6.862029 6.588185 19 C 8.206935 10.361342 6.482000 1.159866 9.080637 20 C 5.645791 7.873231 2.463310 5.387438 6.876675 21 C 6.530846 8.781848 3.726342 4.831178 7.723798 22 C 7.238221 9.493655 4.871032 3.508668 8.325470 23 C 7.162179 9.377682 5.079506 2.595282 8.155080 24 C 6.362547 8.529728 4.247505 3.509259 7.353194 25 C 5.553296 7.738529 2.868438 4.832011 6.673592 26 C 3.993044 4.275925 4.420569 11.308131 4.589760 27 C 4.333007 4.331954 5.187372 11.481749 4.665098 28 C 5.394773 4.861538 6.538436 12.796219 5.475956 29 C 6.088639 5.318933 7.208787 13.881299 6.153414 30 C 5.852563 5.269509 6.681893 13.747212 6.096258 31 C 4.873237 4.766594 5.351240 12.525903 5.363118 32 H 2.099300 2.151374 6.393857 9.638147 1.080837 33 H 3.231544 2.148766 6.124087 12.220251 3.147847 34 H 3.266692 5.015996 1.926249 8.129130 4.389534 35 H 5.106439 6.101064 3.316525 10.930705 6.141714 36 H 6.955725 8.969603 3.347936 7.718622 8.262935 37 H 6.896293 9.101501 4.065822 5.634846 8.114417 38 H 8.056708 10.295922 5.827857 3.491282 9.113980 39 H 6.623542 8.677875 4.887603 3.492291 7.492136 40 H 5.165365 7.235891 2.525395 5.645540 6.256204 41 H 4.125785 4.411662 4.937585 10.680698 4.472348 42 H 7.024670 6.025683 8.283495 14.883775 6.961079 43 H 6.651639 5.946789 7.440708 14.656986 6.869702 44 H 3.262686 3.968782 4.037033 10.875212 4.124939 45 H 2.522540 4.196129 2.737539 9.113564 3.756149 46 H 5.645219 6.910200 3.002171 9.651524 6.643240 47 H 6.656329 7.875510 3.486573 10.576402 7.732385 48 H 6.074660 6.861059 4.184795 11.331473 6.938853 11 12 13 14 15 11 C 0.000000 12 C 2.522692 0.000000 13 C 3.346088 1.553554 0.000000 14 C 4.760601 2.549294 1.563850 0.000000 15 C 5.839200 3.921343 2.560284 1.535511 0.000000 16 C 5.443102 2.968111 2.521219 1.506484 2.487500 17 C 7.220807 4.774942 4.810216 3.917163 4.684001 18 C 6.668292 4.355276 4.256182 3.668887 4.359698 19 C 10.329941 8.891776 8.888769 8.909314 9.277133 20 C 7.372337 5.318728 5.261129 4.931389 5.495145 21 C 8.340914 6.338628 6.491825 6.137545 6.787146 22 C 9.211726 7.410189 7.553848 7.334005 7.902582 23 C 9.215175 7.603541 7.587529 7.528066 7.942585 24 C 8.348104 6.779801 6.569544 6.589151 6.879295 25 C 7.383958 5.594624 5.322007 5.229780 5.568203 26 C 3.218354 2.512392 1.526201 2.538091 3.003484 27 C 3.605805 3.567717 2.533125 3.629254 3.682323 28 C 4.237440 4.702504 3.806426 4.778952 4.684943 29 C 4.539665 5.064355 4.350992 5.133761 5.126040 30 C 4.232514 4.383408 3.849043 4.427560 4.658685 31 C 3.575553 3.107884 2.562972 3.125045 3.624929 32 H 3.131907 4.461713 5.200952 6.636460 7.615830 33 H 1.080483 2.854892 3.538959 4.813015 5.838218 34 H 4.374866 2.655418 1.924593 2.488153 3.075921 35 H 4.872785 2.750049 2.166490 1.092107 2.154491 36 H 8.144740 5.732925 5.869233 4.953837 5.683930 37 H 8.579047 6.487951 6.781075 6.303490 7.067098 38 H 10.039373 8.262492 8.510227 8.263390 8.882983 39 H 8.601668 7.243014 6.914228 7.064380 7.216363 40 H 6.851511 5.129119 4.619071 4.608310 4.789530 41 H 3.912849 3.807803 2.725390 3.871182 3.833224 42 H 5.363152 6.108939 5.433852 6.185416 6.093899 43 H 4.887313 5.066495 4.698333 5.102132 5.371695 44 H 2.733655 1.090370 2.190336 2.807925 4.226821 45 H 3.309064 1.090314 2.180496 2.761882 4.198659 46 H 6.023493 4.220558 2.781810 2.169511 1.092033 47 H 6.795353 4.715393 3.510910 2.171513 1.092345 48 H 5.800452 4.242345 2.824845 2.173956 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.431321 0.000000 18 C 2.226553 1.365994 0.000000 19 C 7.734852 6.613637 5.702167 0.000000 20 C 3.596566 2.537505 1.474677 4.227572 0.000000 21 C 4.716948 3.034780 2.503559 3.719563 1.400251 22 C 5.972920 4.411634 3.775469 2.453530 2.420879 23 C 6.316421 5.202711 4.266759 1.435416 2.792156 24 C 5.538451 4.939347 3.764793 2.453765 2.421013 25 C 4.155834 3.756628 2.486841 3.720082 1.399863 26 C 3.866630 6.243130 5.748544 10.258817 6.749578 27 C 4.882175 7.240885 6.554939 10.498286 7.364052 28 C 6.137855 8.534764 7.908983 11.834125 8.745575 29 C 6.585699 8.991396 8.551311 12.879678 9.539243 30 C 5.874156 8.214127 7.955317 12.694056 9.079905 31 C 4.527775 6.848319 6.598213 11.451339 7.747329 32 H 6.812227 8.021425 7.119128 8.896196 7.199050 33 H 5.697807 7.609104 7.193453 11.235008 8.049792 34 H 2.453089 4.195352 3.175548 7.071963 3.772342 35 H 2.120064 4.267337 4.329121 9.790016 5.699089 36 H 3.489726 1.079783 2.208794 6.611395 2.940075 37 H 4.822911 2.753569 2.729234 4.584731 2.161132 38 H 6.859528 5.077134 4.648621 2.675363 3.403670 39 H 6.179876 5.875680 4.633366 2.675737 3.403977 40 H 3.778587 4.023006 2.686481 4.593582 2.150933 41 H 4.904086 7.143457 6.283462 9.740331 6.905506 42 H 7.650892 10.059210 9.629156 13.898324 10.611143 43 H 6.517763 8.773220 8.654862 13.585833 9.854527 44 H 3.356437 5.095826 4.951364 9.788073 6.059612 45 H 2.579495 3.930887 3.509072 8.030078 4.423440 46 H 2.771777 4.805802 4.202414 8.590511 5.102892 47 H 2.697407 4.501085 4.416755 9.468511 5.611747 48 H 3.440328 5.716488 5.412504 10.249672 6.538506 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407630 1.399686 0.000000 24 C 2.789244 2.426710 1.399140 0.000000 25 C 2.414400 2.789161 2.407564 1.386121 0.000000 26 C 8.005895 9.042455 8.998081 7.904755 6.702577 27 C 8.678903 9.581153 9.337648 8.131825 7.056663 28 C 10.062108 10.964456 10.698157 9.472183 8.421443 29 C 10.818327 11.820368 11.680938 10.510420 9.378172 30 C 10.293812 11.396406 11.419568 10.343148 9.121264 31 C 8.937337 10.064369 10.147717 9.121934 7.867642 32 H 7.957316 8.390952 8.115167 7.366248 6.877956 33 H 9.046956 10.005319 10.067645 9.182869 8.135412 34 H 5.091753 5.978379 5.818288 4.709175 3.526792 35 H 6.793403 8.061484 8.385705 7.534658 6.162410 36 H 2.942645 4.261997 5.272416 5.281532 4.281328 37 H 1.084396 2.133409 3.385690 3.873405 3.401978 38 H 2.146844 1.083859 2.157580 3.408485 3.872995 39 H 3.873214 3.408593 2.157020 1.083978 2.147634 40 H 3.395690 3.872714 3.390749 2.142449 1.083570 41 H 8.239033 9.026349 8.650911 7.392353 6.419037 42 H 11.896330 12.887222 12.719782 11.529617 10.419300 43 H 11.021442 12.176210 12.282723 11.252634 9.998008 44 H 6.996979 8.149319 8.469623 7.717657 6.493483 45 H 5.341787 6.429250 6.724780 6.024374 4.851606 46 H 6.461629 7.448773 7.319144 6.159492 4.928015 47 H 6.817071 7.974646 8.117536 7.145073 5.828705 48 H 7.844136 8.946267 8.938091 7.824701 6.542624 26 27 28 29 30 26 C 0.000000 27 C 1.393740 0.000000 28 C 2.405791 1.385312 0.000000 29 C 2.825192 2.428897 1.384955 0.000000 30 C 2.443002 2.785963 2.380747 1.390396 0.000000 31 C 1.394869 2.378951 2.720506 2.394055 1.384302 32 H 5.559883 5.492863 6.270352 7.037780 7.091253 33 H 3.049863 3.543599 3.918418 3.899930 3.446098 34 H 3.196754 3.609049 4.993391 5.876911 5.634905 35 H 2.758475 4.040181 4.998725 5.055747 4.099491 36 H 7.296782 8.316080 9.604928 10.031198 9.209451 37 H 8.304591 9.118313 10.487147 11.128991 10.480146 38 H 10.013793 10.597301 11.981487 12.807275 12.337597 39 H 8.131772 8.174401 9.461698 10.592735 10.567091 40 H 5.898096 6.137396 7.480440 8.486058 8.320162 41 H 2.146033 1.081636 2.145993 3.402897 3.867493 42 H 3.908177 3.404875 2.147697 1.083166 2.162230 43 H 3.410110 3.868855 3.377276 2.162201 1.083383 44 H 2.752608 3.992821 4.928389 4.987645 4.058990 45 H 3.461323 4.469092 5.690029 6.121607 5.430952 46 H 3.332357 3.678399 4.770592 5.475976 5.248115 47 H 4.010140 4.742997 5.666686 5.989810 5.425318 48 H 2.668696 3.205890 3.956626 4.270763 3.875358 31 32 33 34 35 31 C 0.000000 32 H 6.399975 0.000000 33 H 2.983969 4.162737 0.000000 34 H 4.434772 5.025345 4.939869 0.000000 35 H 2.823860 7.125665 4.717968 3.491005 0.000000 36 H 7.845986 8.835477 8.537909 5.235579 5.212410 37 H 9.101503 8.415073 9.218606 5.622255 6.806307 38 H 10.990919 9.137434 10.837064 6.999109 8.928261 39 H 9.422354 7.414074 9.463011 4.995762 8.072128 40 H 7.124554 6.524939 7.563141 2.752177 5.623784 41 H 3.367011 5.154758 4.126563 3.169422 4.522680 42 H 3.386789 7.796218 4.661929 6.930324 6.063036 43 H 2.135601 7.883815 3.961924 6.556494 4.572185 44 H 2.821632 5.161003 2.696127 3.633799 2.562632 45 H 4.113820 4.605439 3.796700 2.540000 3.070226 46 H 4.258815 7.389970 6.180205 2.647936 3.061397 47 H 4.432529 8.586569 6.758204 3.889139 2.512458 48 H 3.076550 7.833431 5.640735 3.742938 2.474000 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.726913 2.457389 0.000000 39 H 6.291893 4.957341 4.303473 0.000000 40 H 4.747509 4.298095 4.956556 2.472115 0.000000 41 H 8.219193 8.789946 10.064803 7.332443 5.455078 42 H 11.095130 12.212065 13.878638 11.571160 9.507483 43 H 9.719500 11.124084 13.085640 11.528967 9.238421 44 H 5.985907 7.000375 8.945533 8.242303 6.075860 45 H 4.836385 5.447462 7.241265 6.598900 4.561245 46 H 5.816676 6.899111 8.475709 6.380742 4.040677 47 H 5.393072 7.007470 8.908461 7.556087 5.157903 48 H 6.714320 8.125846 9.936768 8.085722 5.700185 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950469 2.518485 0.000000 44 H 4.475629 5.984599 4.538800 0.000000 45 H 4.538447 7.176780 6.087517 1.771957 0.000000 46 H 3.518086 6.435843 6.082526 4.762084 4.411357 47 H 4.911940 6.909253 6.005709 4.906855 4.853001 48 H 3.563991 5.171993 4.573515 4.424033 4.756208 46 47 48 46 H 0.000000 47 H 1.775964 0.000000 48 H 1.774645 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319037 0.0729742 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 3126.4796696748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4372133343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000039 0.000004 -0.000025 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1639 136. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 2932 913. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738099 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 0.000003529 0.000001080 0.000001745 2 9 0.000000704 0.000001216 0.000000025 3 9 0.000002435 -0.000001407 -0.000004466 4 8 0.000001069 -0.000002705 0.000007376 5 7 0.000018367 0.000009286 -0.000007330 6 7 0.000001113 -0.000001702 0.000014355 7 7 -0.000006874 0.000004839 0.000000748 8 7 0.000002038 0.000006182 0.000001677 9 7 -0.000006131 0.000004222 -0.000011352 10 6 -0.000004480 -0.000013901 -0.000008102 11 6 -0.000002870 -0.000004295 -0.000000848 12 6 -0.000005161 -0.000005964 0.000000141 13 6 0.000000152 -0.000004501 -0.000000803 14 6 0.000009968 -0.000002193 0.000009371 15 6 -0.000000820 0.000004507 -0.000000477 16 6 -0.000005399 0.000006286 0.000001562 17 6 -0.000000058 0.000006650 -0.000003219 18 6 -0.000003667 -0.000008484 0.000005202 19 6 0.000012717 -0.000016606 0.000018724 20 6 0.000003596 0.000002375 -0.000001118 21 6 -0.000000408 -0.000001483 -0.000003084 22 6 -0.000004706 0.000002314 -0.000000904 23 6 -0.000001028 0.000002236 -0.000007751 24 6 -0.000004732 0.000001427 -0.000006888 25 6 0.000000836 -0.000001389 -0.000000196 26 6 -0.000000319 -0.000002161 0.000000583 27 6 0.000009291 -0.000000854 -0.000010299 28 6 -0.000014792 0.000005536 0.000007702 29 6 0.000004894 -0.000002319 -0.000005207 30 6 0.000005795 0.000004391 -0.000005494 31 6 -0.000009421 0.000006873 0.000002551 32 1 0.000002919 -0.000002631 -0.000001742 33 1 0.000006275 -0.000000504 0.000002411 34 1 -0.000009545 0.000003921 -0.000001309 35 1 -0.000001645 0.000002965 0.000001863 36 1 0.000002329 0.000001024 -0.000001244 37 1 0.000000689 -0.000000648 0.000001973 38 1 0.000000693 -0.000001572 0.000001199 39 1 0.000001077 -0.000004034 -0.000002357 40 1 -0.000000690 -0.000003195 0.000000502 41 1 -0.000002972 0.000000272 -0.000001669 42 1 -0.000002303 0.000000058 0.000003202 43 1 -0.000001624 0.000002342 0.000000878 44 1 0.000001866 -0.000001329 0.000002997 45 1 0.000003836 0.000004223 0.000002556 46 1 -0.000002003 0.000000441 -0.000000860 47 1 -0.000002698 0.000000428 0.000000081 48 1 -0.000001843 -0.000001217 -0.000002704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018724 RMS 0.000005315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018412 RMS 0.000003482 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 DE= 6.74D-09 DEPred=-9.71D-11 R=-6.94D+01 Trust test=-6.94D+01 RLast= 4.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00011 0.00087 0.00210 0.00337 Eigenvalues --- 0.00485 0.00586 0.00721 0.00803 0.01190 Eigenvalues --- 0.01274 0.01567 0.01797 0.01857 0.01865 Eigenvalues --- 0.01969 0.02042 0.02071 0.02090 0.02134 Eigenvalues --- 0.02149 0.02184 0.02225 0.02238 0.02253 Eigenvalues --- 0.02278 0.02320 0.02399 0.02421 0.02565 Eigenvalues --- 0.02590 0.02944 0.03302 0.03729 0.04035 Eigenvalues --- 0.04373 0.04574 0.04789 0.05063 0.05204 Eigenvalues --- 0.05341 0.05696 0.05885 0.05901 0.06605 Eigenvalues --- 0.06999 0.07491 0.08237 0.08878 0.11244 Eigenvalues --- 0.11913 0.12103 0.13078 0.13674 0.14187 Eigenvalues --- 0.15203 0.15416 0.15493 0.15756 0.15841 Eigenvalues --- 0.15922 0.15968 0.16084 0.16104 0.16822 Eigenvalues --- 0.17040 0.17314 0.17721 0.18836 0.19079 Eigenvalues --- 0.20028 0.20655 0.21833 0.22240 0.22288 Eigenvalues --- 0.22552 0.23230 0.23348 0.23750 0.24212 Eigenvalues --- 0.24636 0.24934 0.25537 0.25705 0.27352 Eigenvalues --- 0.28119 0.28226 0.28953 0.29811 0.30931 Eigenvalues --- 0.31260 0.32151 0.33118 0.34246 0.34387 Eigenvalues --- 0.34445 0.34623 0.34984 0.35228 0.35283 Eigenvalues --- 0.35446 0.35520 0.35541 0.35599 0.35733 Eigenvalues --- 0.36022 0.36062 0.36114 0.36209 0.37022 Eigenvalues --- 0.37604 0.37719 0.39478 0.40379 0.41310 Eigenvalues --- 0.42389 0.42660 0.43280 0.43771 0.44041 Eigenvalues --- 0.45914 0.46226 0.46731 0.47233 0.47709 Eigenvalues --- 0.48018 0.48574 0.48975 0.49656 0.50876 Eigenvalues --- 0.51940 0.52525 0.53596 0.54994 0.60077 Eigenvalues --- 0.61580 0.64235 1.26416 Eigenvalue 1 is 3.72D-12 Eigenvector: D5 D7 D6 D52 D50 1 0.40147 0.39801 0.33582 0.23242 0.21196 D48 D53 A84 D51 D49 1 0.20900 0.19941 0.18334 0.17896 0.17599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 118 117 116 115 114 RFO step: Lambda=-5.49728816D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00863 0.71960 0.87092 -0.00736 -0.59179 Iteration 1 RMS(Cart)= 0.00022459 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 3.27540 0.00000 -0.00002 -0.00002 -0.00004 3.27536 R2 3.24658 0.00000 -0.00001 -0.00001 -0.00003 3.24656 R3 2.55986 0.00000 -0.00001 0.00000 -0.00001 2.55985 R4 2.54146 0.00001 0.00002 -0.00001 0.00001 2.54147 R5 2.65408 -0.00001 0.00000 -0.00001 -0.00001 2.65407 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00001 0.00000 0.00001 2.55559 R8 2.54014 -0.00001 -0.00002 0.00000 -0.00002 2.54012 R9 2.73568 0.00000 0.00001 0.00001 0.00003 2.73571 R10 2.49455 0.00000 -0.00001 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 -0.00001 0.00000 2.56896 R12 2.49732 -0.00001 -0.00001 0.00000 0.00000 2.49731 R13 2.46222 0.00000 0.00001 0.00001 0.00002 2.46224 R14 2.60715 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19183 -0.00001 -0.00001 0.00000 -0.00001 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00001 2.04249 R17 2.04182 0.00000 -0.00001 0.00000 -0.00002 2.04180 R18 2.93579 0.00000 0.00000 0.00002 0.00002 2.93581 R19 2.06050 0.00000 -0.00001 0.00000 -0.00001 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95525 -0.00001 -0.00003 -0.00001 -0.00005 2.95520 R22 2.88410 0.00002 0.00003 0.00002 0.00004 2.88415 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84684 0.00000 -0.00001 0.00000 0.00000 2.84684 R25 2.06378 0.00000 0.00001 0.00000 0.00001 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00001 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00001 0.00000 0.00001 2.06411 R29 2.58136 0.00000 0.00000 0.00001 0.00000 2.58136 R30 2.04049 0.00000 -0.00001 -0.00001 -0.00001 2.04048 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71254 0.00001 0.00004 0.00001 0.00005 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 -0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64502 0.00000 0.00001 0.00001 0.00002 2.64504 R38 2.04820 0.00000 0.00000 0.00001 0.00001 2.04821 R39 2.64399 0.00000 0.00001 0.00000 0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 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 0.00002 0.00000 0.00001 2.63380 R44 2.63592 0.00001 0.00002 0.00001 0.00003 2.63595 R45 2.61786 0.00000 -0.00001 0.00000 0.00000 2.61786 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61719 -0.00001 -0.00001 0.00000 -0.00002 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04689 0.00000 -0.00001 0.00000 -0.00001 2.04687 R50 2.61595 0.00001 0.00002 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00001 2.04730 A1 1.56333 0.00000 0.00000 0.00001 0.00001 1.56334 A2 1.86070 -0.00002 -0.00007 -0.00004 -0.00011 1.86058 A3 1.91277 0.00001 0.00002 -0.00001 0.00002 1.91279 A4 2.11302 -0.00001 -0.00002 -0.00002 -0.00004 2.11298 A5 2.25552 0.00000 0.00000 0.00003 0.00002 2.25554 A6 1.78841 -0.00001 -0.00003 0.00002 -0.00001 1.78840 A7 1.78572 0.00000 0.00000 0.00002 0.00001 1.78574 A8 1.95766 0.00000 0.00000 -0.00001 -0.00001 1.95765 A9 2.00892 0.00001 0.00001 -0.00002 -0.00001 2.00891 A10 2.12277 0.00000 0.00000 0.00001 0.00001 2.12278 A11 2.15148 0.00000 -0.00001 0.00001 -0.00001 2.15147 A12 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92893 A13 2.14435 0.00000 0.00002 0.00001 0.00004 2.14438 A14 2.20987 0.00000 -0.00001 -0.00001 -0.00002 2.20985 A15 1.95451 0.00000 -0.00002 -0.00002 -0.00003 1.95447 A16 1.90061 0.00000 0.00002 0.00004 0.00006 1.90067 A17 1.86033 0.00000 -0.00004 -0.00004 -0.00009 1.86025 A18 1.93132 0.00000 0.00002 0.00001 0.00003 1.93135 A19 1.91785 0.00000 0.00003 0.00001 0.00004 1.91789 A20 1.89709 0.00000 -0.00001 0.00000 -0.00001 1.89709 A21 1.91356 0.00000 -0.00003 -0.00002 -0.00006 1.91351 A22 1.92948 -0.00001 -0.00003 0.00000 -0.00003 1.92945 A23 1.86959 0.00001 0.00005 0.00001 0.00006 1.86965 A24 1.91502 0.00000 -0.00001 0.00000 -0.00001 1.91500 A25 1.90809 0.00000 0.00001 -0.00001 0.00000 1.90808 A26 1.92753 0.00000 0.00001 0.00003 0.00004 1.92757 A27 1.94413 0.00000 -0.00001 -0.00001 -0.00002 1.94412 A28 1.92662 0.00000 0.00001 0.00001 0.00002 1.92664 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91481 0.00000 0.00002 0.00001 0.00003 1.91484 A31 1.90223 0.00000 0.00000 0.00001 0.00000 1.90223 A32 1.88997 0.00000 -0.00001 -0.00002 -0.00003 1.88993 A33 1.92286 0.00000 0.00000 -0.00003 -0.00002 1.92283 A34 1.92529 0.00000 0.00001 0.00002 0.00003 1.92532 A35 1.92875 0.00000 0.00002 0.00002 0.00004 1.92878 A36 1.89867 0.00000 -0.00001 0.00000 0.00000 1.89867 A37 1.89669 0.00000 -0.00002 -0.00001 -0.00003 1.89666 A38 1.89084 0.00000 -0.00001 0.00000 -0.00001 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00001 1.98478 A40 2.14640 0.00000 0.00000 -0.00002 -0.00002 2.14638 A41 2.15192 0.00000 -0.00001 0.00002 0.00001 2.15193 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92594 A43 2.10972 0.00000 0.00000 0.00003 0.00003 2.10976 A44 2.24731 0.00000 -0.00002 -0.00002 -0.00004 2.24727 A45 1.99296 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00001 0.00000 0.00001 2.20844 A48 2.11338 0.00000 -0.00001 -0.00001 -0.00002 2.11335 A49 2.09041 0.00000 0.00001 0.00000 0.00002 2.09043 A50 2.07939 0.00000 0.00000 0.00001 0.00001 2.07940 A51 2.10630 0.00000 0.00000 -0.00001 0.00000 2.10630 A52 2.10028 0.00000 0.00001 0.00000 0.00001 2.10029 A53 2.07646 0.00000 -0.00001 0.00000 -0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00001 0.00001 2.09922 A56 2.09600 0.00000 0.00000 -0.00001 -0.00001 2.09599 A57 2.09185 0.00000 0.00000 -0.00002 -0.00002 2.09183 A58 2.09284 0.00000 0.00001 0.00002 0.00002 2.09287 A59 2.09848 0.00000 -0.00001 0.00000 -0.00001 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 -0.00001 0.00000 -0.00001 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00001 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00001 0.00000 0.00001 2.08526 A65 2.09158 0.00000 -0.00001 0.00000 -0.00001 2.09158 A66 2.09923 0.00001 0.00001 -0.00002 -0.00001 2.09923 A67 2.13976 0.00000 0.00000 0.00002 0.00001 2.13977 A68 2.04378 -0.00001 -0.00001 0.00000 -0.00001 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08885 0.00000 0.00000 -0.00001 -0.00001 2.08883 A71 2.10129 0.00000 0.00001 0.00001 0.00001 2.10130 A72 2.06891 0.00000 -0.00001 0.00000 -0.00001 2.06890 A73 2.07605 0.00000 -0.00002 0.00000 -0.00002 2.07604 A74 2.13822 0.00001 0.00002 0.00000 0.00002 2.13825 A75 2.06202 0.00000 -0.00001 0.00000 -0.00001 2.06200 A76 2.10254 0.00000 0.00001 0.00000 0.00001 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00001 0.00001 0.00001 2.08164 A79 2.11827 0.00000 0.00001 0.00000 0.00001 2.11828 A80 2.08329 0.00000 -0.00001 -0.00001 -0.00002 2.08327 A81 2.08376 0.00000 0.00000 0.00001 0.00001 2.08378 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14767 A84 3.14145 0.00001 0.00006 0.00002 0.00007 3.14152 A85 3.14197 -0.00001 -0.00008 0.00001 -0.00007 3.14190 D1 0.00027 0.00000 -0.00001 0.00001 0.00000 0.00027 D2 3.12766 0.00000 -0.00005 -0.00002 -0.00007 3.12759 D3 0.00808 0.00000 -0.00002 -0.00001 -0.00003 0.00806 D4 -3.11312 0.00000 0.00003 -0.00003 0.00000 -3.11313 D5 1.26448 0.00000 0.00001 -0.00020 -0.00020 1.26429 D6 -0.84900 0.00000 0.00006 -0.00018 -0.00012 -0.84913 D7 -2.95001 0.00000 0.00003 -0.00023 -0.00019 -2.95021 D8 0.00513 0.00000 -0.00006 0.00007 0.00001 0.00513 D9 3.08672 0.00000 -0.00006 0.00004 -0.00002 3.08670 D10 -0.00609 0.00000 0.00001 -0.00004 -0.00002 -0.00612 D11 -3.14015 0.00000 0.00001 -0.00007 -0.00006 -3.14021 D12 -3.08133 0.00000 0.00002 -0.00001 0.00001 -3.08132 D13 0.06780 0.00000 0.00002 -0.00004 -0.00002 0.06778 D14 -1.58257 0.00000 -0.00002 -0.00021 -0.00023 -1.58280 D15 2.55902 0.00000 -0.00005 -0.00023 -0.00028 2.55874 D16 0.51529 0.00000 -0.00002 -0.00023 -0.00025 0.51504 D17 1.48603 0.00000 -0.00002 -0.00024 -0.00027 1.48577 D18 -0.65556 0.00000 -0.00005 -0.00027 -0.00032 -0.65588 D19 -2.69929 0.00000 -0.00003 -0.00026 -0.00029 -2.69958 D20 -0.00269 0.00001 0.00008 -0.00007 0.00001 -0.00268 D21 3.13197 0.00000 0.00003 0.00000 0.00003 3.13200 D22 -0.00078 -0.00001 -0.00008 0.00005 -0.00003 -0.00081 D23 -3.13532 0.00000 -0.00002 -0.00003 -0.00004 -3.13536 D24 0.00408 0.00000 0.00003 0.00000 0.00003 0.00411 D25 3.13779 0.00000 0.00004 0.00003 0.00006 3.13785 D26 -0.00857 0.00000 0.00004 -0.00001 0.00003 -0.00854 D27 -3.13590 0.00000 0.00008 0.00003 0.00010 -3.13580 D28 0.01521 0.00000 -0.00005 0.00000 -0.00005 0.01516 D29 -3.13630 0.00000 -0.00001 0.00002 0.00001 -3.13629 D30 0.95265 0.00000 0.00006 -0.00010 -0.00004 0.95261 D31 3.07485 0.00000 0.00000 -0.00011 -0.00012 3.07473 D32 -1.09204 0.00000 0.00001 -0.00009 -0.00008 -1.09212 D33 3.07672 0.00001 0.00009 -0.00006 0.00003 3.07674 D34 -1.08427 0.00000 0.00002 -0.00007 -0.00005 -1.08432 D35 1.03202 0.00000 0.00004 -0.00005 -0.00001 1.03201 D36 -1.11134 0.00001 0.00011 -0.00004 0.00006 -1.11127 D37 1.01086 0.00000 0.00004 -0.00006 -0.00001 1.01084 D38 3.12716 0.00000 0.00006 -0.00003 0.00002 3.12718 D39 -1.04232 -0.00001 -0.00001 -0.00007 -0.00008 -1.04240 D40 1.08944 0.00000 0.00001 -0.00006 -0.00004 1.08940 D41 -3.13060 0.00000 0.00000 -0.00007 -0.00007 -3.13067 D42 3.12824 0.00000 0.00006 -0.00004 0.00001 3.12826 D43 -1.02318 0.00000 0.00008 -0.00003 0.00005 -1.02313 D44 1.03996 0.00000 0.00007 -0.00005 0.00002 1.03999 D45 1.02369 0.00000 0.00004 -0.00004 0.00000 1.02369 D46 -3.12774 0.00000 0.00007 -0.00003 0.00004 -3.12770 D47 -1.06459 0.00000 0.00006 -0.00005 0.00001 -1.06458 D48 -0.02882 0.00000 0.00004 -0.00004 0.00000 -0.02883 D49 -3.13855 0.00000 0.00007 0.00000 0.00007 -3.13848 D50 2.04342 0.00000 0.00003 -0.00007 -0.00004 2.04338 D51 -1.06631 0.00000 0.00006 -0.00003 0.00004 -1.06627 D52 -2.13107 0.00000 0.00003 -0.00006 -0.00003 -2.13110 D53 1.04239 0.00000 0.00006 -0.00002 0.00004 1.04243 D54 1.00706 0.00000 -0.00002 -0.00013 -0.00015 1.00691 D55 3.10353 0.00000 -0.00002 -0.00013 -0.00015 3.10338 D56 -1.08916 0.00000 -0.00001 -0.00011 -0.00012 -1.08928 D57 -1.13150 0.00000 -0.00003 -0.00014 -0.00018 -1.13168 D58 0.96497 0.00000 -0.00004 -0.00014 -0.00018 0.96479 D59 3.05546 0.00000 -0.00003 -0.00012 -0.00015 3.05531 D60 3.08504 0.00000 -0.00003 -0.00013 -0.00016 3.08488 D61 -1.10168 0.00000 -0.00003 -0.00013 -0.00016 -1.10184 D62 0.98882 0.00000 -0.00002 -0.00011 -0.00013 0.98869 D63 2.36968 0.00000 0.00001 0.00001 0.00003 2.36970 D64 -0.78747 0.00000 -0.00003 -0.00002 -0.00005 -0.78753 D65 -1.76458 0.00000 0.00002 0.00002 0.00004 -1.76454 D66 1.36145 0.00000 -0.00002 -0.00002 -0.00004 1.36141 D67 0.30964 0.00000 0.00002 0.00002 0.00004 0.30968 D68 -2.84751 0.00000 -0.00002 -0.00002 -0.00004 -2.84756 D69 -0.01470 0.00000 0.00004 0.00001 0.00005 -0.01465 D70 3.13765 0.00000 0.00000 -0.00001 -0.00002 3.13763 D71 3.10446 0.00000 -0.00001 0.00003 0.00003 3.10448 D72 -0.02638 0.00000 -0.00005 0.00001 -0.00004 -0.02642 D73 2.83205 0.00000 -0.00005 0.00028 0.00023 2.83228 D74 -0.30730 0.00000 -0.00008 0.00029 0.00021 -0.30709 D75 -0.32080 0.00000 0.00000 0.00030 0.00030 -0.32050 D76 2.82304 0.00000 -0.00003 0.00031 0.00028 2.82332 D77 3.13258 0.00000 0.00001 -0.00001 -0.00001 3.13257 D78 -0.02754 0.00000 0.00000 0.00002 0.00001 -0.02753 D79 -0.01125 0.00000 0.00004 -0.00003 0.00001 -0.01124 D80 3.11182 0.00000 0.00003 0.00000 0.00003 3.11185 D81 -3.13623 0.00000 0.00000 -0.00002 -0.00002 -3.13625 D82 -0.00113 0.00000 -0.00002 0.00001 0.00000 -0.00113 D83 0.00757 0.00000 -0.00003 -0.00001 -0.00004 0.00753 D84 -3.14052 0.00000 -0.00005 0.00003 -0.00002 -3.14054 D85 0.00729 0.00000 -0.00001 0.00003 0.00002 0.00732 D86 3.13922 0.00000 -0.00001 0.00004 0.00003 3.13925 D87 -3.11602 0.00000 0.00000 0.00001 0.00000 -3.11602 D88 0.01590 0.00000 0.00000 0.00001 0.00001 0.01591 D89 3.13799 0.00000 -0.00001 0.00001 0.00000 3.13798 D90 0.00042 0.00000 -0.00002 -0.00001 -0.00002 0.00039 D91 0.00605 0.00000 -0.00002 0.00000 -0.00001 0.00603 D92 -3.13152 0.00000 -0.00002 -0.00001 -0.00003 -3.13156 D93 3.14158 0.00000 0.00002 -0.00005 -0.00003 3.14155 D94 0.00314 0.00000 0.00003 -0.00006 -0.00003 0.00311 D95 -0.00404 0.00000 0.00002 -0.00003 -0.00001 -0.00405 D96 3.14071 0.00000 0.00003 -0.00005 -0.00002 3.14069 D97 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00003 D98 -3.13509 0.00000 0.00002 0.00000 0.00002 -3.13507 D99 3.13841 0.00000 -0.00001 0.00006 0.00005 3.13846 D100 0.00334 0.00000 0.00001 0.00002 0.00003 0.00337 D101 -3.10967 0.00000 0.00003 0.00006 0.00008 -3.10959 D102 0.02718 0.00000 0.00004 0.00004 0.00007 0.02725 D103 0.00176 0.00000 0.00000 0.00002 0.00002 0.00178 D104 3.13862 0.00000 0.00001 0.00000 0.00000 3.13862 D105 -0.02210 0.00000 -0.00005 -0.00004 -0.00009 -0.02219 D106 3.10876 0.00000 -0.00005 -0.00004 -0.00009 3.10867 D107 -3.13278 0.00000 -0.00002 0.00000 -0.00002 -3.13280 D108 -0.00192 0.00000 -0.00002 0.00000 -0.00002 -0.00194 D109 3.13915 0.00000 0.00001 -0.00004 -0.00002 3.13913 D110 -0.00044 0.00000 0.00001 -0.00003 -0.00002 -0.00046 D111 0.00233 0.00000 0.00000 -0.00001 -0.00001 0.00232 D112 -3.13726 0.00000 0.00000 0.00000 -0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 0.00003 0.00003 -3.14040 D114 0.00063 0.00000 0.00000 0.00002 0.00002 0.00065 D115 -0.00084 0.00000 0.00001 0.00002 0.00002 -0.00081 D116 3.14022 0.00000 0.00000 0.00001 0.00002 3.14024 D117 0.00072 0.00000 -0.00002 0.00000 -0.00002 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00002 3.14117 D119 -3.14034 0.00000 -0.00002 0.00000 -0.00002 -3.14035 D120 0.00010 0.00000 0.00002 0.00001 0.00002 0.00012 D121 3.13172 0.00000 0.00004 -0.00001 0.00003 3.13175 D122 0.00068 0.00000 0.00003 -0.00001 0.00002 0.00070 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00875 D124 -3.13977 0.00000 -0.00001 -0.00001 -0.00002 -3.13979 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001024 0.000006 NO RMS Displacement 0.000225 0.000004 NO Predicted change in Energy=-6.985194D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992891 7.927780 6.677370 2 9 0 -2.007084 10.812314 2.835488 3 9 0 2.412151 9.469413 0.000011 4 8 0 1.072901 8.393483 4.471290 5 7 0 1.117260 11.169727 5.084351 6 7 0 2.151686 10.906667 5.914795 7 7 0 2.699811 12.550669 4.462205 8 7 0 -0.511397 7.358222 6.486275 9 7 0 3.789834 4.281740 11.978499 10 6 0 3.071520 11.759342 5.503213 11 6 0 1.464222 12.145155 4.227054 12 6 0 -0.104937 10.396240 5.145256 13 6 0 -0.064563 9.169058 4.193435 14 6 0 -1.365279 8.319518 4.372241 15 6 0 -1.373917 7.104310 3.433619 16 6 0 -1.499414 7.859392 5.800450 17 6 0 -2.209244 7.235717 8.040632 18 6 0 -0.890938 7.007128 7.765382 19 6 0 2.997887 4.744146 11.268379 20 6 0 0.109703 6.428969 8.681416 21 6 0 -0.108514 6.398109 10.064214 22 6 0 0.832708 5.843222 10.916322 23 6 0 2.017555 5.316125 10.389581 24 6 0 2.251473 5.349251 9.010528 25 6 0 1.300765 5.902921 8.167358 26 6 0 0.062401 9.652356 2.751330 27 6 0 1.187960 9.325415 1.997170 28 6 0 1.313313 9.799630 0.701605 29 6 0 0.353024 10.600195 0.105773 30 6 0 -0.775559 10.932507 0.846765 31 6 0 -0.899298 10.457705 2.141200 32 1 0 4.042556 11.816700 5.974396 33 1 0 0.794875 12.524437 3.468406 34 1 0 0.904558 7.946700 5.320556 35 1 0 -2.219877 8.957128 4.135970 36 1 0 -2.757718 7.022118 8.945877 37 1 0 -1.011809 6.824972 10.485832 38 1 0 0.658003 5.824766 11.985855 39 1 0 3.170331 4.941060 8.605435 40 1 0 1.475695 5.924881 7.098228 41 1 0 1.961244 8.705397 2.430230 42 1 0 0.485573 10.953714 -0.909456 43 1 0 -1.558872 11.555761 0.432397 44 1 0 -0.946240 11.045284 4.900623 45 1 0 -0.210332 10.061610 6.177583 46 1 0 -0.494669 6.482456 3.614626 47 1 0 -2.270457 6.502893 3.600156 48 1 0 -1.365362 7.426703 2.390037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904326 0.000000 3 F 8.728014 5.419682 0.000000 4 O 4.649122 4.244162 4.789943 0.000000 5 N 5.471862 3.866091 5.515281 2.843474 0.000000 6 N 5.993493 5.175559 6.092472 3.092504 1.352359 7 N 7.660609 5.274747 5.430291 4.464205 2.190556 8 N 2.553179 5.243670 7.421313 2.764404 4.375555 9 N 9.348847 12.643074 13.126087 8.980331 10.105261 10 C 7.268878 5.814279 5.996980 4.048253 2.083800 11 C 6.607280 3.970251 5.091764 3.779925 1.344173 12 C 4.096455 3.020979 5.802438 2.419208 1.447673 13 C 4.035568 2.884043 4.879460 1.404473 2.488597 14 C 2.848894 2.997926 5.891318 2.441312 3.846270 15 C 3.717674 3.808931 5.631846 2.953920 5.045641 16 C 1.733246 4.215267 7.178969 2.944269 4.279964 17 C 1.718003 6.318737 9.539301 4.985288 5.939837 18 C 2.539601 6.326854 8.790576 4.077951 5.343034 19 C 8.191600 11.531958 12.233043 7.951329 9.114112 20 C 3.986067 7.607193 9.482212 4.744704 6.035630 21 C 4.704278 8.680107 10.820113 6.054589 7.004990 22 C 6.078594 9.902332 11.610761 6.935413 7.903449 23 C 6.760608 10.172027 11.195922 6.737111 7.951141 24 C 6.292519 9.279628 9.909136 5.591159 7.111909 25 C 4.975500 7.966985 8.981125 4.462705 6.105559 26 C 5.265241 2.373890 3.622782 2.358842 2.976261 27 C 6.429399 3.622424 2.346918 2.646320 3.596828 28 C 7.599802 4.074804 1.344887 4.030581 4.596093 29 C 7.843649 3.614754 2.351565 4.944244 5.068991 30 C 6.923937 2.342247 3.608203 4.795898 4.647169 31 C 5.600044 1.354612 4.065354 3.685092 3.638079 32 H 8.069411 6.889099 6.622783 4.774578 3.125398 33 H 6.765639 3.344088 4.896786 4.260030 2.133178 34 H 4.126913 4.781733 5.735825 0.974272 3.238663 35 H 2.848828 2.275577 6.230913 3.357458 4.114791 36 H 2.453906 7.229515 10.618160 6.047827 6.865092 37 H 4.432297 8.684310 11.343236 6.555986 7.251608 38 H 6.777294 10.756745 12.649939 7.952303 8.741298 39 H 7.115001 9.724688 9.753673 5.780102 7.443751 40 H 4.914976 7.361230 7.989077 3.627263 5.629617 41 H 6.571632 4.511205 2.587084 2.247748 3.718816 42 H 8.877833 4.500882 2.596532 5.987668 6.030872 43 H 7.363311 2.555084 4.506532 5.765319 5.380649 44 H 4.130913 2.333335 6.146394 3.360552 2.075397 45 H 3.541984 3.868006 6.737248 2.709386 2.045869 46 H 4.208381 4.652110 5.516970 2.615945 5.170001 47 H 3.467198 4.384655 6.609698 3.938432 5.954729 48 H 4.613150 3.474565 4.914722 3.348343 5.237649 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.473261 6.431969 0.000000 9 N 9.129167 11.227557 7.624294 0.000000 10 C 1.320056 1.359436 5.759649 9.917653 0.000000 11 C 2.203390 1.321521 5.649944 11.283912 2.088262 12 C 2.438252 3.602047 3.345608 9.962407 3.475062 13 C 3.300625 4.375991 2.955656 9.967421 4.273184 14 C 4.630536 5.868194 2.474337 10.036633 5.726838 15 C 5.748393 6.878668 3.182313 10.375269 6.761246 16 C 4.757046 6.436806 1.302959 8.885045 6.015928 17 C 6.083812 8.071721 2.305150 7.760266 7.401901 18 C 5.280970 7.384803 1.379649 6.862050 6.588021 19 C 8.206922 10.361209 6.482051 1.159858 9.080502 20 C 5.645677 7.873095 2.463315 5.387459 6.876496 21 C 6.530948 8.781981 3.726363 4.831214 7.723869 22 C 7.238332 9.493764 4.871054 3.508710 8.325533 23 C 7.162113 9.377521 5.079523 2.595301 8.154905 24 C 6.362263 8.529284 4.247502 3.509272 7.352755 25 C 5.552979 7.738091 2.868427 4.832028 6.673148 26 C 3.993234 4.275891 4.420645 11.308312 4.589885 27 C 4.333233 4.331784 5.187459 11.481957 4.665205 28 C 5.394975 4.861349 6.538536 12.796430 5.476058 29 C 6.088830 5.318859 7.208912 13.881505 6.153552 30 C 5.852723 5.269540 6.682019 13.747401 6.096407 31 C 4.873406 4.766670 5.351349 12.526091 5.363281 32 H 2.099310 2.151371 6.393632 9.637881 1.080840 33 H 3.231552 2.148745 6.124022 12.220209 3.147843 34 H 3.266474 5.015599 1.926171 8.129266 4.389228 35 H 5.106416 6.101090 3.316524 10.930743 6.141713 36 H 6.955532 8.969550 3.347919 7.718608 8.262762 37 H 6.896544 9.101858 4.065861 5.634879 8.114682 38 H 8.056959 10.296217 5.827896 3.491325 9.114214 39 H 6.623115 8.677206 4.887600 3.492284 7.491496 40 H 5.164849 7.235202 2.525369 5.645547 6.255530 41 H 4.126021 4.411409 4.937645 10.680914 4.472417 42 H 7.024852 6.025600 8.283619 14.883977 6.961213 43 H 6.651786 5.946897 7.440832 14.657167 6.869873 44 H 3.262653 3.968890 4.037054 10.875305 4.124971 45 H 2.522362 4.196055 2.737560 9.113664 3.756011 46 H 5.645141 6.909870 3.002268 9.651657 6.643040 47 H 6.656285 7.875424 3.486483 10.576260 7.732308 48 H 6.074841 6.861089 4.184866 11.331612 6.938987 11 12 13 14 15 11 C 0.000000 12 C 2.522709 0.000000 13 C 3.345963 1.553566 0.000000 14 C 4.760531 2.549273 1.563827 0.000000 15 C 5.839066 3.921328 2.560256 1.535518 0.000000 16 C 5.443020 2.968070 2.521213 1.506482 2.487526 17 C 7.220825 4.774957 4.810238 3.917141 4.683973 18 C 6.668273 4.355334 4.256247 3.668892 4.359688 19 C 10.329923 8.891923 8.888941 8.909389 9.277203 20 C 7.372302 5.318809 5.261219 4.931403 5.495142 21 C 8.341131 6.338864 6.492005 6.137575 6.787102 22 C 9.211920 7.410422 7.554038 7.334043 7.902555 23 C 9.215127 7.603649 7.587656 7.528101 7.942612 24 C 8.347796 6.779756 6.569576 6.589164 6.879360 25 C 7.383644 5.594551 5.322014 5.229784 5.568262 26 C 3.218215 2.512418 1.526225 2.538125 3.003509 27 C 3.605501 3.567730 2.533149 3.629301 3.682378 28 C 4.237105 4.702490 3.806448 4.779033 4.685067 29 C 4.539452 5.064358 4.351036 5.133888 5.126217 30 C 4.232433 4.383418 3.849088 4.427693 4.658856 31 C 3.575542 3.107916 2.563018 3.125145 3.625034 32 H 3.131915 4.461712 5.200986 6.636405 7.615795 33 H 1.080475 2.854945 3.538766 4.812954 5.838034 34 H 4.374471 2.655194 1.924514 2.488063 3.075971 35 H 4.872823 2.750032 2.166471 1.092111 2.154502 36 H 8.144788 5.732945 5.869253 4.953814 5.683894 37 H 8.579474 6.488306 6.781318 6.303539 7.067026 38 H 10.039736 8.262823 8.510476 8.263449 8.882943 39 H 8.601163 7.242872 6.914206 7.064394 7.216475 40 H 6.850954 5.128893 4.618972 4.608300 4.789645 41 H 3.912486 3.807811 2.725393 3.871184 3.833219 42 H 5.362931 6.108930 5.433889 6.185545 6.094088 43 H 4.887321 5.066504 4.698375 5.102267 5.371868 44 H 2.733814 1.090365 2.190364 2.807951 4.226853 45 H 3.309056 1.090313 2.180536 2.761892 4.198677 46 H 6.023162 4.220476 2.781697 2.169501 1.092036 47 H 6.795289 4.715396 3.510895 2.171540 1.092347 48 H 5.800428 4.242411 2.824911 2.173994 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431305 0.000000 18 C 2.226556 1.365996 0.000000 19 C 7.734902 6.613660 5.702196 0.000000 20 C 3.596572 2.537512 1.474676 4.227601 0.000000 21 C 4.716952 3.034722 2.503542 3.719588 1.400251 22 C 5.972929 4.411588 3.775455 2.453552 2.420876 23 C 6.316439 5.202714 4.266760 1.435443 2.792158 24 C 5.538462 4.939378 3.764797 2.453809 2.421008 25 C 4.155843 3.756670 2.486849 3.720123 1.399860 26 C 3.866667 6.243174 5.748634 10.259031 6.749694 27 C 4.882227 7.240944 6.555039 10.498532 7.364182 28 C 6.137929 8.534833 7.909092 11.834374 8.745708 29 C 6.585808 8.991491 8.551443 12.879921 9.539391 30 C 5.874266 8.214221 7.955450 12.694280 9.080050 31 C 4.527856 6.848391 6.598331 11.451559 7.747465 32 H 6.812046 8.021206 7.118917 8.895988 7.198815 33 H 5.697791 7.609240 7.193515 11.235023 8.049823 34 H 2.452957 4.195244 3.175496 7.072126 3.772357 35 H 2.120043 4.267288 4.329111 9.790073 5.699088 36 H 3.489709 1.079776 2.208769 6.611366 2.940046 37 H 4.822923 2.753465 2.729220 4.584744 2.161140 38 H 6.859548 5.077074 4.648613 2.675363 3.403677 39 H 6.179896 5.875737 4.633383 2.675777 3.403981 40 H 3.778602 4.023082 2.686504 4.593621 2.150934 41 H 4.904106 7.143496 6.283542 9.740585 6.905624 42 H 7.651002 10.059305 9.629285 13.898565 10.611287 43 H 6.517873 8.773312 8.654991 13.586046 9.854667 44 H 3.356426 5.095845 4.951425 9.788196 6.059684 45 H 2.579481 3.930938 3.509158 8.030212 4.423538 46 H 2.771874 4.805902 4.202508 8.590669 5.102987 47 H 2.697386 4.500955 4.416608 9.468383 5.611579 48 H 3.440364 5.716452 5.412527 10.249829 6.538557 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407639 1.399697 0.000000 24 C 2.789247 2.426717 1.399143 0.000000 25 C 2.414403 2.789166 2.407569 1.386121 0.000000 26 C 8.006098 9.042675 8.998244 7.904828 6.702624 27 C 8.679122 9.581396 9.337837 8.131921 7.056728 28 C 10.062325 10.964698 10.698348 9.472287 8.421518 29 C 10.818553 11.820612 11.681129 10.510527 9.378260 30 C 10.294032 11.396637 11.419745 10.343244 9.121346 31 C 8.937550 10.064595 10.147889 9.122024 7.867713 32 H 7.957331 8.390959 8.114922 7.365730 6.877447 33 H 9.047247 10.005574 10.067639 9.182596 8.135142 34 H 5.091831 5.978493 5.818393 4.709226 3.526797 35 H 6.793416 8.061505 8.385724 7.534657 6.162401 36 H 2.942507 4.261878 5.272374 5.281539 4.281352 37 H 1.084396 2.133400 3.385695 3.873407 3.401984 38 H 2.146853 1.083865 2.157589 3.408494 3.873005 39 H 3.873223 3.408604 2.157022 1.083984 2.147642 40 H 3.395694 3.872718 3.390752 2.142445 1.083569 41 H 8.239247 9.026594 8.651104 7.392446 6.419092 42 H 11.896550 12.887461 12.719969 11.529722 10.419386 43 H 11.021652 12.176430 12.282891 11.252726 9.998087 44 H 6.997191 8.149524 8.469711 7.717609 6.493419 45 H 5.342051 6.429493 6.724882 6.024317 4.851527 46 H 6.461688 7.448846 7.319262 6.159643 4.928165 47 H 6.816819 7.974402 8.117373 7.144988 5.828630 48 H 7.844148 8.946310 8.938197 7.824845 6.542750 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405794 1.385309 0.000000 29 C 2.825214 2.428902 1.384946 0.000000 30 C 2.443018 2.785962 2.380729 1.390395 0.000000 31 C 1.394887 2.378964 2.720504 2.394071 1.384309 32 H 5.560051 5.493045 6.270540 7.037987 7.091448 33 H 3.049518 3.542991 3.917722 3.899390 3.445796 34 H 3.196782 3.609165 4.993510 5.877005 5.634949 35 H 2.758507 4.040229 4.998810 5.055885 4.099640 36 H 7.296823 8.316134 9.604993 10.031290 9.209545 37 H 8.304850 9.118584 10.487416 11.129272 10.480424 38 H 10.014072 10.597605 11.981790 12.807580 12.337888 39 H 8.131794 8.174444 9.461752 10.592794 10.567140 40 H 5.898050 6.137363 7.480430 8.486070 8.320172 41 H 2.146030 1.081635 2.145998 3.402901 3.867490 42 H 3.908192 3.404875 2.147691 1.083160 2.162225 43 H 3.410122 3.868856 3.377265 2.162206 1.083386 44 H 2.752647 3.992844 4.928386 4.987663 4.059017 45 H 3.461369 4.469122 5.690032 6.121627 5.430982 46 H 3.332247 3.678291 4.770549 5.475985 5.248134 47 H 4.010218 4.743084 5.666876 5.990096 5.425622 48 H 2.668814 3.206073 3.956878 4.271038 3.875593 31 32 33 34 35 31 C 0.000000 32 H 6.400170 0.000000 33 H 2.983802 4.162728 0.000000 34 H 4.434788 5.025081 4.939449 0.000000 35 H 2.823964 7.125660 4.718057 3.490888 0.000000 36 H 7.846057 8.835239 8.538098 5.235462 5.212364 37 H 9.101774 8.415284 9.219125 5.622349 6.806340 38 H 10.991203 9.137621 10.837493 6.999258 8.928302 39 H 9.422398 7.413337 9.462529 4.995801 8.072128 40 H 7.124550 6.524209 7.562622 2.752102 5.623766 41 H 3.367020 5.154918 4.125929 3.169573 4.522686 42 H 3.386797 7.796428 4.661386 6.930421 6.063179 43 H 2.135597 7.884024 3.961794 6.556517 4.572339 44 H 2.821679 5.161023 2.696409 3.633596 2.562664 45 H 4.113873 4.605289 3.796787 2.539748 3.070234 46 H 4.258793 7.389795 6.179792 2.648026 3.061395 47 H 4.432739 8.586483 6.758151 3.889097 2.512553 48 H 3.076704 7.833599 5.640602 3.743110 2.474000 36 37 38 39 40 36 H 0.000000 37 H 2.336349 0.000000 38 H 4.726761 2.457388 0.000000 39 H 6.291937 4.957349 4.303483 0.000000 40 H 4.747580 4.298104 4.956565 2.472118 0.000000 41 H 8.219227 8.790208 10.065110 7.332481 5.455019 42 H 11.095223 12.212340 13.878937 11.571218 9.507497 43 H 9.719593 11.124352 13.085918 11.529015 9.238437 44 H 5.985933 7.000707 8.945833 8.242169 6.075670 45 H 4.836439 5.447862 7.241608 6.598741 4.561009 46 H 5.816774 6.899146 8.475770 6.380932 4.040879 47 H 5.392935 7.007172 8.908181 7.556078 5.157932 48 H 6.714267 8.125821 9.936797 8.085920 5.700363 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950469 2.518489 0.000000 44 H 4.475643 5.984605 4.538827 0.000000 45 H 4.538470 7.176786 6.087545 1.771948 0.000000 46 H 3.517921 6.435864 6.082560 4.762048 4.411342 47 H 4.911929 6.909567 6.006041 4.906943 4.853010 48 H 3.564124 5.172274 4.573721 4.424120 4.756294 46 47 48 46 H 0.000000 47 H 1.775964 0.000000 48 H 1.774634 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319120 0.0729733 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4755797314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4331232048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000211 -0.000014 0.000048 Rot= 1.000000 0.000001 -0.000003 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3672 3671. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3672 3671. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738099 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005817 0.000003580 0.000003597 2 9 0.000001964 0.000000131 0.000003274 3 9 0.000001148 -0.000002583 -0.000003016 4 8 0.000000514 0.000000859 0.000000320 5 7 0.000003802 -0.000002420 -0.000002864 6 7 -0.000001052 0.000000166 0.000009737 7 7 0.000002845 0.000006795 -0.000002760 8 7 -0.000004885 0.000006075 0.000000293 9 7 0.000002441 -0.000004345 0.000001426 10 6 -0.000002769 -0.000009761 -0.000008934 11 6 0.000005562 -0.000000353 0.000002637 12 6 0.000006824 -0.000002383 -0.000003016 13 6 -0.000001140 0.000011843 0.000002700 14 6 -0.000003165 0.000000834 -0.000001802 15 6 0.000002389 0.000000053 -0.000000205 16 6 0.000005499 -0.000003438 -0.000000890 17 6 0.000007486 -0.000000542 -0.000000664 18 6 -0.000000541 0.000001026 -0.000000237 19 6 -0.000004851 0.000001273 -0.000010403 20 6 -0.000003103 0.000002467 -0.000000778 21 6 0.000003219 -0.000003633 -0.000000076 22 6 0.000003793 -0.000001951 -0.000000453 23 6 -0.000002922 -0.000001794 0.000005345 24 6 0.000002428 -0.000002830 -0.000000918 25 6 0.000002534 0.000000381 0.000000300 26 6 -0.000002307 -0.000000770 0.000003560 27 6 0.000000226 0.000000709 -0.000000998 28 6 -0.000003137 -0.000000145 0.000003123 29 6 -0.000001547 0.000000752 0.000001503 30 6 -0.000001588 0.000001923 -0.000000747 31 6 0.000000844 -0.000001307 0.000003295 32 1 -0.000000027 -0.000002590 -0.000001001 33 1 -0.000000003 0.000001273 0.000000857 34 1 0.000001599 -0.000007285 -0.000002123 35 1 -0.000000511 0.000002232 -0.000000073 36 1 -0.000003688 0.000001724 0.000000499 37 1 0.000000782 -0.000000043 0.000001350 38 1 0.000000914 -0.000000378 -0.000002639 39 1 -0.000003238 -0.000003427 -0.000001803 40 1 -0.000000990 -0.000002455 0.000000114 41 1 -0.000000390 -0.000000067 -0.000001474 42 1 -0.000000911 0.000001539 -0.000000592 43 1 0.000000496 0.000002059 0.000000976 44 1 0.000001657 0.000002979 -0.000000158 45 1 -0.000001251 -0.000001610 0.000000243 46 1 -0.000004104 0.000000386 0.000000243 47 1 -0.000002654 0.000002353 0.000001152 48 1 -0.000002374 0.000002695 0.000002082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011843 RMS 0.000003170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009131 RMS 0.000002075 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 DE= -8.92D-10 DEPred=-6.99D-09 R= 1.28D-01 Trust test= 1.28D-01 RLast= 1.12D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00074 0.00204 0.00287 0.00433 Eigenvalues --- 0.00571 0.00663 0.00727 0.00833 0.01174 Eigenvalues --- 0.01532 0.01614 0.01742 0.01855 0.01943 Eigenvalues --- 0.01987 0.02053 0.02068 0.02103 0.02139 Eigenvalues --- 0.02162 0.02188 0.02229 0.02239 0.02253 Eigenvalues --- 0.02283 0.02318 0.02429 0.02472 0.02490 Eigenvalues --- 0.02576 0.02935 0.03255 0.03828 0.04035 Eigenvalues --- 0.04439 0.04735 0.04807 0.05101 0.05265 Eigenvalues --- 0.05344 0.05708 0.05896 0.05928 0.06651 Eigenvalues --- 0.07037 0.07584 0.08154 0.08878 0.11313 Eigenvalues --- 0.11885 0.12477 0.13220 0.13674 0.14353 Eigenvalues --- 0.15122 0.15446 0.15523 0.15830 0.15874 Eigenvalues --- 0.15949 0.15966 0.16101 0.16106 0.16889 Eigenvalues --- 0.17062 0.17667 0.17747 0.18692 0.19378 Eigenvalues --- 0.20479 0.20614 0.21909 0.22227 0.22302 Eigenvalues --- 0.22465 0.23203 0.23373 0.23759 0.24227 Eigenvalues --- 0.24622 0.24931 0.25513 0.25653 0.27428 Eigenvalues --- 0.28015 0.28068 0.28942 0.29786 0.31075 Eigenvalues --- 0.32017 0.32303 0.33042 0.34286 0.34372 Eigenvalues --- 0.34419 0.34668 0.34953 0.35165 0.35255 Eigenvalues --- 0.35513 0.35516 0.35543 0.35607 0.35672 Eigenvalues --- 0.35982 0.36042 0.36144 0.36224 0.37016 Eigenvalues --- 0.37368 0.37756 0.39391 0.40669 0.41604 Eigenvalues --- 0.42304 0.42603 0.43285 0.43700 0.44158 Eigenvalues --- 0.45978 0.46245 0.46631 0.47260 0.47716 Eigenvalues --- 0.48045 0.48597 0.48778 0.49713 0.50592 Eigenvalues --- 0.51667 0.52602 0.53512 0.55021 0.59962 Eigenvalues --- 0.61578 0.64695 1.26410 Eigenvalue 1 is 3.68D-12 Eigenvector: D5 D7 D6 D18 D17 1 0.27316 0.25500 0.21779 -0.21149 -0.20785 D52 A84 D53 D19 D48 1 0.20383 0.20331 0.19731 -0.19656 0.19652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 119 118 117 116 115 RFO step: Lambda=-2.45246283D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01038 0.00697 0.28042 0.70253 -0.00029 Iteration 1 RMS(Cart)= 0.00024275 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 3.27536 0.00000 0.00002 0.00000 0.00002 3.27538 R2 3.24656 0.00000 0.00001 -0.00001 0.00000 3.24655 R3 2.55985 0.00000 0.00000 -0.00002 -0.00001 2.55983 R4 2.54147 0.00000 0.00001 0.00002 0.00003 2.54150 R5 2.65407 0.00001 0.00001 0.00002 0.00003 2.65410 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00001 0.00001 2.55560 R8 2.54012 0.00000 0.00000 -0.00001 0.00000 2.54011 R9 2.73571 0.00000 -0.00001 0.00004 0.00003 2.73573 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00001 0.00001 2.56897 R12 2.49731 0.00000 0.00000 0.00001 0.00000 2.49732 R13 2.46224 0.00000 -0.00001 0.00000 -0.00001 2.46223 R14 2.60716 0.00000 0.00000 0.00002 0.00002 2.60718 R15 2.19181 0.00000 0.00000 0.00000 0.00001 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 -0.00001 0.00000 2.04180 R18 2.93581 0.00000 -0.00002 0.00000 -0.00002 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 -0.00001 -0.00001 2.06039 R21 2.95520 0.00000 0.00001 0.00002 0.00003 2.95524 R22 2.88415 -0.00001 -0.00002 -0.00003 -0.00004 2.88410 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 -0.00003 -0.00003 2.84681 R25 2.06379 0.00000 0.00000 -0.00001 -0.00001 2.06378 R26 2.06365 0.00000 -0.00001 -0.00001 -0.00002 2.06363 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 -0.00001 0.00000 0.00000 2.58136 R30 2.04048 0.00000 0.00001 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00001 0.00001 2.78674 R32 2.71259 -0.00001 -0.00001 0.00000 -0.00002 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00001 0.00002 2.64537 R35 2.61840 0.00000 0.00000 -0.00001 -0.00001 2.61839 R36 2.04921 0.00000 0.00000 0.00000 0.00001 2.04922 R37 2.64504 0.00000 -0.00001 0.00001 -0.00001 2.64504 R38 2.04821 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64400 0.00000 0.00000 0.00001 0.00001 2.64401 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 -0.00001 -0.00001 0.00000 -0.00001 2.63594 R45 2.61786 0.00000 0.00000 0.00001 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61717 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04687 0.00000 0.00000 0.00000 0.00001 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 -0.00001 -0.00001 -0.00001 1.56332 A2 1.86058 0.00001 0.00003 0.00001 0.00004 1.86063 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11298 0.00000 0.00002 0.00000 0.00002 2.11300 A5 2.25554 0.00000 -0.00003 -0.00001 -0.00004 2.25551 A6 1.78840 -0.00001 -0.00002 -0.00001 -0.00003 1.78837 A7 1.78574 -0.00001 -0.00002 -0.00001 -0.00003 1.78571 A8 1.95765 0.00000 0.00001 -0.00001 0.00000 1.95765 A9 2.00891 0.00001 0.00002 0.00002 0.00004 2.00894 A10 2.12278 0.00000 -0.00001 -0.00001 -0.00002 2.12276 A11 2.15147 0.00000 -0.00001 -0.00001 -0.00001 2.15146 A12 1.92893 0.00000 0.00001 0.00001 0.00001 1.92894 A13 2.14438 0.00000 -0.00001 -0.00001 -0.00002 2.14436 A14 2.20985 0.00000 0.00001 0.00000 0.00001 2.20986 A15 1.95447 0.00000 0.00002 0.00000 0.00002 1.95450 A16 1.90067 0.00000 -0.00004 -0.00002 -0.00006 1.90061 A17 1.86025 0.00000 0.00004 0.00000 0.00004 1.86029 A18 1.93135 0.00000 -0.00001 0.00001 0.00000 1.93136 A19 1.91789 0.00000 -0.00001 0.00001 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91351 0.00000 0.00002 -0.00001 0.00001 1.91352 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86965 0.00000 -0.00001 0.00000 -0.00001 1.86964 A24 1.91500 0.00000 0.00000 0.00004 0.00005 1.91505 A25 1.90808 0.00000 0.00001 -0.00001 0.00000 1.90808 A26 1.92757 0.00000 -0.00003 -0.00003 -0.00006 1.92751 A27 1.94412 0.00000 0.00001 0.00000 0.00001 1.94413 A28 1.92664 0.00000 -0.00001 -0.00002 -0.00003 1.92661 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91484 0.00000 -0.00001 0.00004 0.00003 1.91487 A31 1.90223 0.00000 -0.00001 -0.00002 -0.00002 1.90221 A32 1.88993 0.00000 0.00002 -0.00002 -0.00001 1.88993 A33 1.92283 0.00000 0.00003 0.00002 0.00005 1.92288 A34 1.92532 0.00000 -0.00002 0.00000 -0.00002 1.92530 A35 1.92878 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89867 0.00000 0.00000 -0.00001 -0.00002 1.89865 A37 1.89666 0.00000 0.00001 0.00000 0.00002 1.89668 A38 1.89083 0.00000 0.00000 -0.00001 -0.00001 1.89081 A39 1.98478 0.00000 0.00000 0.00001 0.00001 1.98479 A40 2.14638 0.00000 0.00002 -0.00001 0.00001 2.14639 A41 2.15193 0.00000 -0.00002 -0.00001 -0.00002 2.15191 A42 1.92594 0.00000 0.00000 0.00001 0.00002 1.92596 A43 2.10976 0.00000 -0.00003 -0.00001 -0.00004 2.10972 A44 2.24727 0.00000 0.00002 0.00000 0.00002 2.24729 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00003 0.00003 2.08178 A47 2.20844 0.00000 0.00000 -0.00002 -0.00002 2.20842 A48 2.11335 0.00000 0.00001 -0.00002 -0.00001 2.11334 A49 2.09043 0.00000 0.00000 0.00002 0.00002 2.09045 A50 2.07940 0.00000 -0.00001 0.00001 0.00000 2.07940 A51 2.10630 0.00000 0.00001 0.00000 0.00001 2.10630 A52 2.10029 0.00000 0.00000 0.00001 0.00001 2.10030 A53 2.07645 0.00000 0.00000 -0.00001 -0.00001 2.07644 A54 2.08794 0.00000 0.00000 -0.00001 -0.00001 2.08793 A55 2.09922 0.00000 -0.00001 -0.00001 -0.00002 2.09920 A56 2.09599 0.00000 0.00001 0.00002 0.00003 2.09602 A57 2.09183 0.00000 0.00002 0.00000 0.00002 2.09185 A58 2.09287 0.00000 -0.00002 -0.00002 -0.00004 2.09283 A59 2.09848 0.00000 0.00000 0.00002 0.00002 2.09849 A60 2.08788 0.00000 0.00000 -0.00002 -0.00002 2.08786 A61 2.09572 0.00000 0.00000 0.00002 0.00002 2.09574 A62 2.09958 0.00000 0.00000 0.00000 -0.00001 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00001 0.00001 2.08528 A65 2.09158 0.00000 0.00000 -0.00001 -0.00002 2.09156 A66 2.09923 0.00001 0.00002 0.00002 0.00004 2.09927 A67 2.13977 -0.00001 -0.00002 -0.00003 -0.00004 2.13973 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09303 A70 2.08883 0.00000 0.00001 0.00002 0.00003 2.08886 A71 2.10130 0.00000 -0.00001 -0.00001 -0.00002 2.10129 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00001 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00001 0.00001 2.10256 A77 2.11863 0.00000 0.00000 -0.00001 -0.00001 2.11862 A78 2.08164 0.00000 -0.00001 0.00000 -0.00001 2.08163 A79 2.11828 0.00000 0.00000 0.00000 -0.00001 2.11827 A80 2.08327 0.00000 0.00001 0.00001 0.00002 2.08328 A81 2.08378 0.00000 -0.00001 0.00000 -0.00001 2.08376 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00001 0.00001 0.00001 2.14768 A84 3.14152 0.00000 -0.00002 0.00020 0.00019 3.14171 A85 3.14190 0.00000 -0.00001 0.00004 0.00003 3.14193 D1 0.00027 0.00000 -0.00001 0.00001 0.00000 0.00027 D2 3.12759 0.00000 0.00002 -0.00004 -0.00002 3.12756 D3 0.00806 0.00000 0.00001 -0.00001 0.00000 0.00806 D4 -3.11313 0.00000 0.00003 -0.00006 -0.00003 -3.11316 D5 1.26429 0.00000 0.00019 0.00027 0.00046 1.26475 D6 -0.84913 0.00000 0.00018 0.00021 0.00039 -0.84874 D7 -2.95021 0.00000 0.00022 0.00025 0.00047 -2.94974 D8 0.00513 0.00000 -0.00006 0.00002 -0.00004 0.00509 D9 3.08670 0.00000 -0.00004 -0.00005 -0.00009 3.08661 D10 -0.00612 0.00000 0.00004 0.00001 0.00005 -0.00606 D11 -3.14021 0.00000 0.00007 -0.00001 0.00006 -3.14015 D12 -3.08132 0.00000 0.00001 0.00010 0.00010 -3.08122 D13 0.06778 0.00000 0.00003 0.00007 0.00011 0.06788 D14 -1.58280 0.00000 0.00021 -0.00013 0.00008 -1.58272 D15 2.55874 0.00000 0.00023 -0.00013 0.00010 2.55884 D16 0.51504 0.00000 0.00023 -0.00012 0.00012 0.51516 D17 1.48577 0.00000 0.00024 -0.00022 0.00003 1.48579 D18 -0.65588 0.00000 0.00027 -0.00022 0.00005 -0.65583 D19 -2.69958 0.00000 0.00027 -0.00021 0.00006 -2.69952 D20 -0.00268 0.00000 0.00007 -0.00006 0.00001 -0.00267 D21 3.13200 0.00000 0.00000 -0.00005 -0.00005 3.13195 D22 -0.00081 0.00000 -0.00005 0.00006 0.00001 -0.00080 D23 -3.13536 0.00000 0.00003 0.00006 0.00008 -3.13528 D24 0.00411 0.00000 0.00000 -0.00004 -0.00004 0.00407 D25 3.13785 0.00000 -0.00003 -0.00002 -0.00004 3.13781 D26 -0.00854 0.00000 0.00001 0.00000 0.00001 -0.00853 D27 -3.13580 0.00000 -0.00002 0.00005 0.00003 -3.13578 D28 0.01516 0.00000 0.00000 -0.00001 -0.00001 0.01515 D29 -3.13629 0.00000 -0.00002 0.00003 0.00001 -3.13627 D30 0.95261 0.00000 0.00010 0.00000 0.00010 0.95272 D31 3.07473 0.00000 0.00012 0.00003 0.00015 3.07488 D32 -1.09212 0.00000 0.00009 0.00001 0.00010 -1.09202 D33 3.07674 0.00000 0.00006 -0.00002 0.00004 3.07679 D34 -1.08432 0.00000 0.00007 0.00002 0.00009 -1.08423 D35 1.03201 0.00000 0.00005 0.00000 0.00004 1.03206 D36 -1.11127 0.00000 0.00004 -0.00001 0.00004 -1.11123 D37 1.01084 0.00000 0.00006 0.00003 0.00009 1.01093 D38 3.12718 0.00000 0.00003 0.00001 0.00004 3.12722 D39 -1.04240 0.00000 0.00007 0.00000 0.00007 -1.04233 D40 1.08940 0.00000 0.00006 0.00004 0.00010 1.08950 D41 -3.13067 0.00000 0.00007 0.00001 0.00009 -3.13058 D42 3.12826 0.00000 0.00004 -0.00002 0.00002 3.12828 D43 -1.02313 0.00000 0.00003 0.00002 0.00005 -1.02308 D44 1.03999 0.00000 0.00004 -0.00001 0.00004 1.04002 D45 1.02369 0.00000 0.00004 -0.00001 0.00003 1.02372 D46 -3.12770 0.00000 0.00003 0.00003 0.00006 -3.12764 D47 -1.06458 0.00000 0.00004 0.00000 0.00005 -1.06454 D48 -0.02883 0.00000 0.00004 0.00018 0.00021 -0.02861 D49 -3.13848 0.00000 -0.00001 0.00017 0.00016 -3.13832 D50 2.04338 0.00000 0.00007 0.00015 0.00022 2.04361 D51 -1.06627 0.00000 0.00002 0.00015 0.00017 -1.06610 D52 -2.13110 0.00000 0.00006 0.00018 0.00024 -2.13086 D53 1.04243 0.00000 0.00002 0.00018 0.00019 1.04262 D54 1.00691 0.00000 0.00013 -0.00010 0.00003 1.00695 D55 3.10338 0.00000 0.00013 -0.00011 0.00003 3.10341 D56 -1.08928 0.00000 0.00011 -0.00012 -0.00001 -1.08929 D57 -1.13168 0.00000 0.00014 -0.00011 0.00004 -1.13165 D58 0.96479 0.00000 0.00014 -0.00011 0.00003 0.96482 D59 3.05531 0.00000 0.00012 -0.00013 -0.00001 3.05531 D60 3.08488 0.00000 0.00013 -0.00009 0.00004 3.08492 D61 -1.10184 0.00000 0.00013 -0.00010 0.00003 -1.10180 D62 0.98869 0.00000 0.00011 -0.00011 0.00000 0.98868 D63 2.36970 0.00000 0.00000 -0.00003 -0.00003 2.36968 D64 -0.78753 0.00000 0.00004 -0.00008 -0.00005 -0.78757 D65 -1.76454 0.00000 0.00000 -0.00001 -0.00001 -1.76455 D66 1.36141 0.00000 0.00004 -0.00006 -0.00003 1.36138 D67 0.30968 0.00000 0.00000 -0.00002 -0.00002 0.30965 D68 -2.84756 0.00000 0.00003 -0.00007 -0.00004 -2.84760 D69 -0.01465 0.00000 -0.00001 0.00001 0.00001 -0.01464 D70 3.13763 0.00000 0.00001 -0.00003 -0.00002 3.13761 D71 3.10448 0.00000 -0.00003 0.00007 0.00004 3.10452 D72 -0.02642 0.00000 -0.00001 0.00002 0.00001 -0.02641 D73 2.83228 0.00000 -0.00029 0.00010 -0.00020 2.83208 D74 -0.30709 0.00000 -0.00030 0.00009 -0.00021 -0.30730 D75 -0.32050 0.00000 -0.00031 0.00014 -0.00017 -0.32067 D76 2.82332 0.00000 -0.00032 0.00014 -0.00018 2.82314 D77 3.13257 0.00000 0.00002 -0.00005 -0.00004 3.13253 D78 -0.02753 0.00000 -0.00001 -0.00001 -0.00002 -0.02755 D79 -0.01124 0.00000 0.00003 -0.00005 -0.00002 -0.01126 D80 3.11185 0.00000 0.00000 -0.00001 -0.00001 3.11184 D81 -3.13625 0.00000 0.00002 0.00003 0.00005 -3.13620 D82 -0.00113 0.00000 -0.00002 0.00004 0.00002 -0.00111 D83 0.00753 0.00000 0.00001 0.00003 0.00004 0.00756 D84 -3.14054 0.00000 -0.00003 0.00004 0.00001 -3.14053 D85 0.00732 0.00000 -0.00004 0.00003 -0.00001 0.00731 D86 3.13925 0.00000 -0.00004 0.00005 0.00001 3.13925 D87 -3.11602 0.00000 -0.00001 -0.00002 -0.00002 -3.11604 D88 0.01591 0.00000 -0.00001 0.00000 -0.00001 0.01590 D89 3.13798 0.00000 -0.00001 0.00008 0.00007 3.13805 D90 0.00039 0.00000 0.00001 0.00002 0.00002 0.00042 D91 0.00603 0.00000 -0.00001 0.00006 0.00005 0.00609 D92 -3.13156 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 3.14155 0.00000 0.00005 -0.00010 -0.00005 3.14150 D94 0.00311 0.00000 0.00007 -0.00006 0.00001 0.00311 D95 -0.00405 0.00000 0.00003 -0.00004 -0.00001 -0.00406 D96 3.14069 0.00000 0.00005 0.00000 0.00005 3.14074 D97 0.00003 0.00000 -0.00004 0.00002 -0.00002 0.00000 D98 -3.13507 0.00000 0.00000 0.00001 0.00001 -3.13506 D99 3.13846 0.00000 -0.00006 -0.00002 -0.00008 3.13838 D100 0.00337 0.00000 -0.00002 -0.00003 -0.00005 0.00331 D101 -3.10959 0.00000 -0.00006 0.00002 -0.00004 -3.10963 D102 0.02725 0.00000 -0.00004 0.00003 -0.00001 0.02724 D103 0.00178 0.00000 -0.00002 0.00003 0.00001 0.00179 D104 3.13862 0.00000 0.00001 0.00003 0.00004 3.13866 D105 -0.02219 0.00000 0.00005 -0.00001 0.00003 -0.02216 D106 3.10867 0.00000 0.00005 0.00000 0.00004 3.10871 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 3.13913 0.00000 0.00004 -0.00003 0.00000 3.13913 D110 -0.00046 0.00000 0.00003 -0.00002 0.00000 -0.00046 D111 0.00232 0.00000 0.00001 -0.00004 -0.00003 0.00230 D112 -3.13727 0.00000 0.00000 -0.00003 -0.00003 -3.13730 D113 -3.14040 0.00000 -0.00003 0.00001 -0.00002 -3.14041 D114 0.00065 0.00000 -0.00002 0.00001 -0.00001 0.00064 D115 -0.00081 0.00000 -0.00002 0.00000 -0.00001 -0.00083 D116 3.14024 0.00000 -0.00001 0.00000 -0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00002 0.00001 0.00071 D118 3.14117 0.00000 0.00000 -0.00002 -0.00002 3.14115 D119 -3.14035 0.00000 0.00000 0.00002 0.00001 -3.14034 D120 0.00012 0.00000 -0.00001 -0.00001 -0.00002 0.00010 D121 3.13175 0.00000 0.00001 0.00000 0.00001 3.13176 D122 0.00070 0.00000 0.00001 -0.00001 0.00000 0.00070 D123 -0.00875 0.00000 0.00001 0.00003 0.00004 -0.00871 D124 -3.13979 0.00000 0.00001 0.00002 0.00003 -3.13976 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000867 0.000006 NO RMS Displacement 0.000243 0.000004 NO Predicted change in Energy=-5.905152D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992843 7.927680 6.677257 2 9 0 -2.006829 10.812572 2.835872 3 9 0 2.411858 9.469186 -0.000230 4 8 0 1.073075 8.393505 4.471304 5 7 0 1.117262 11.169855 5.084337 6 7 0 2.151844 10.906862 5.914617 7 7 0 2.699584 12.550967 4.461952 8 7 0 -0.511314 7.358190 6.486237 9 7 0 3.789644 4.281483 11.978566 10 6 0 3.071519 11.759630 5.502881 11 6 0 1.463980 12.145358 4.227030 12 6 0 -0.104848 10.396209 5.145324 13 6 0 -0.064435 9.169057 4.193487 14 6 0 -1.365137 8.319441 4.372196 15 6 0 -1.373673 7.104249 3.433551 16 6 0 -1.499322 7.859334 5.800390 17 6 0 -2.209213 7.235624 8.040529 18 6 0 -0.890893 7.007064 7.765333 19 6 0 2.997650 4.744026 11.268580 20 6 0 0.109713 6.428939 8.681432 21 6 0 -0.108509 6.398287 10.064235 22 6 0 0.832637 5.843401 10.916419 23 6 0 2.017414 5.316085 10.389744 24 6 0 2.251364 5.349009 9.010686 25 6 0 1.300731 5.902700 8.167446 26 6 0 0.062488 9.652380 2.751411 27 6 0 1.187907 9.325304 1.997099 28 6 0 1.313147 9.799539 0.701529 29 6 0 0.352884 10.600254 0.105842 30 6 0 -0.775564 10.932687 0.846985 31 6 0 -0.899182 10.457861 2.141426 32 1 0 4.042609 11.817096 5.973937 33 1 0 0.794439 12.524617 3.468544 34 1 0 0.904624 7.946344 5.320351 35 1 0 -2.219752 8.956997 4.135877 36 1 0 -2.757739 7.022040 8.945749 37 1 0 -1.011759 6.825301 10.485803 38 1 0 0.657903 5.825113 11.985946 39 1 0 3.170146 4.940608 8.605637 40 1 0 1.475683 5.924498 7.098316 41 1 0 1.961166 8.705148 2.430012 42 1 0 0.485344 10.953795 -0.909395 43 1 0 -1.558836 11.556073 0.432738 44 1 0 -0.946207 11.045205 4.900745 45 1 0 -0.210176 10.061551 6.177644 46 1 0 -0.494449 6.482383 3.614582 47 1 0 -2.270219 6.502823 3.600027 48 1 0 -1.365084 7.426674 2.389980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904189 0.000000 3 F 8.727879 5.419683 0.000000 4 O 4.649184 4.244095 4.789994 0.000000 5 N 5.471934 3.865643 5.515530 2.843568 0.000000 6 N 5.993742 5.175145 6.092613 3.092549 1.352365 7 N 7.660685 5.274133 5.430583 4.464315 2.190565 8 N 2.553192 5.243519 7.421287 2.764439 4.375657 9 N 9.348838 12.642907 13.126390 8.980393 10.105528 10 C 7.269078 5.813732 5.997126 4.048299 2.083779 11 C 6.607246 3.969655 5.092160 3.780063 1.344171 12 C 4.096459 3.020672 5.802577 2.419221 1.447688 13 C 4.035555 2.883948 4.879484 1.404491 2.488617 14 C 2.848896 2.997960 5.891155 2.441349 3.846337 15 C 3.717711 3.809169 5.631520 2.953927 5.045691 16 C 1.733255 4.215157 7.178868 2.944323 4.280046 17 C 1.718001 6.318542 9.539230 4.985326 5.939923 18 C 2.539614 6.326674 8.790573 4.077992 5.343150 19 C 8.191576 11.531810 12.233412 7.951456 9.114385 20 C 3.986076 7.607008 9.482312 4.744762 6.035772 21 C 4.704258 8.679791 10.820172 6.054578 7.004981 22 C 6.078570 9.902044 11.610921 6.935442 7.903500 23 C 6.760596 10.171868 11.196222 6.737227 7.951368 24 C 6.292547 9.279605 9.909502 5.591361 7.112289 25 C 4.975539 7.966962 8.981390 4.462892 6.105911 26 C 5.265159 2.373869 3.622793 2.358831 2.976210 27 C 6.429300 3.622410 2.346930 2.646342 3.596998 28 C 7.599653 4.074788 1.344903 4.030604 4.596210 29 C 7.843471 3.614746 2.351583 4.944257 5.068938 30 C 6.923760 2.342245 3.608223 4.795894 4.646954 31 C 5.599910 1.354606 4.065361 3.685064 3.637816 32 H 8.069684 6.888557 6.622892 4.774621 3.125374 33 H 6.765439 3.343423 4.897357 4.260194 2.133162 34 H 4.126959 4.781680 5.735798 0.974274 3.239126 35 H 2.848820 2.275633 6.230692 3.357491 4.114848 36 H 2.453878 7.229288 10.618088 6.047869 6.865166 37 H 4.432263 8.683890 11.343199 6.555913 7.251463 38 H 6.777236 10.756366 12.650061 7.952286 8.741252 39 H 7.115032 9.724774 9.754177 5.780390 7.444287 40 H 4.915053 7.361358 7.989405 3.627572 5.630128 41 H 6.571587 4.511203 2.587074 2.247821 3.719193 42 H 8.877637 4.500877 2.596556 5.987690 6.030823 43 H 7.363126 2.555101 4.506548 5.765311 5.380338 44 H 4.130821 2.332968 6.146543 3.360570 2.075367 45 H 3.542070 3.867744 6.737365 2.709374 2.045911 46 H 4.208424 4.652335 5.516745 2.616007 5.170124 47 H 3.467238 4.384888 6.609312 3.938453 5.954778 48 H 4.613171 3.474905 4.914290 3.348326 5.237652 6 7 8 9 10 6 N 0.000000 7 N 2.261270 0.000000 8 N 4.473503 6.432148 0.000000 9 N 9.129595 11.228183 7.624307 0.000000 10 C 1.320054 1.359443 5.759892 9.918310 0.000000 11 C 2.203403 1.321523 5.650025 11.284306 2.088244 12 C 2.438285 3.602057 3.345568 9.962437 3.475064 13 C 3.300628 4.375979 2.955612 9.967435 4.273147 14 C 4.630655 5.868205 2.474305 10.036620 5.726890 15 C 5.748462 6.878646 3.182301 10.375217 6.761244 16 C 4.757256 6.436897 1.302955 8.885046 6.016095 17 C 6.084102 8.071888 2.305148 7.760244 7.402190 18 C 5.281270 7.385033 1.379658 6.862037 6.588344 19 C 8.207366 10.361823 6.482090 1.159862 9.081159 20 C 5.646004 7.873416 2.463345 5.387444 6.876900 21 C 6.531138 8.782166 3.726357 4.831265 7.724152 22 C 7.238574 9.494055 4.871068 3.508794 8.325908 23 C 7.162515 9.378038 5.079570 2.595295 8.155479 24 C 6.362804 8.529952 4.247593 3.509163 7.353462 25 C 5.553491 7.738665 2.868523 4.831943 6.673771 26 C 3.993120 4.275750 4.420575 11.308343 4.589702 27 C 4.333295 4.331925 5.187413 11.482110 4.665238 28 C 5.394986 4.861415 6.538478 12.796623 5.476022 29 C 6.088690 5.318645 7.208832 13.881635 6.153305 30 C 5.852459 5.269105 6.681917 13.747427 6.096003 31 C 4.873123 4.766241 5.351241 12.526055 5.362877 32 H 2.099294 2.151367 6.393943 9.638725 1.080838 33 H 3.231556 2.148751 6.124004 12.220515 3.147829 34 H 3.267013 5.016103 1.926161 8.129353 4.389750 35 H 5.106539 6.101050 3.316495 10.930739 6.141742 36 H 6.955832 8.969718 3.347928 7.718604 8.263071 37 H 6.896612 9.101873 4.065826 5.634964 8.114818 38 H 8.057112 10.296410 5.827881 3.491511 9.114503 39 H 6.623798 8.678083 4.887710 3.492116 7.492388 40 H 5.165489 7.235913 2.525524 5.645419 6.256266 41 H 4.126303 4.411844 4.937653 10.681153 4.472725 42 H 7.024711 6.025379 8.283543 14.884142 6.960960 43 H 6.651438 5.946304 7.440724 14.657150 6.869351 44 H 3.262667 3.968835 4.036954 10.875283 4.124935 45 H 2.522473 4.196129 2.737531 9.113640 3.756101 46 H 5.645267 6.909963 3.002287 9.651614 6.643127 47 H 6.656389 7.875398 3.486489 10.576210 7.732337 48 H 6.074829 6.860974 4.184845 11.331568 6.938883 11 12 13 14 15 11 C 0.000000 12 C 2.522698 0.000000 13 C 3.345974 1.553553 0.000000 14 C 4.760527 2.549318 1.563844 0.000000 15 C 5.839063 3.921362 2.560281 1.535519 0.000000 16 C 5.443034 2.968064 2.521193 1.506467 2.487542 17 C 7.220846 4.774920 4.810194 3.917115 4.683976 18 C 6.668365 4.355298 4.256211 3.668872 4.359686 19 C 10.330310 8.891960 8.888994 8.909412 9.277220 20 C 7.372462 5.318772 5.261201 4.931400 5.495156 21 C 8.341134 6.338697 6.491902 6.137529 6.787119 22 C 9.212013 7.410296 7.553976 7.334020 7.902585 23 C 9.215439 7.603657 7.587694 7.528126 7.942646 24 C 8.348276 6.779896 6.569711 6.589244 6.879404 25 C 7.384058 5.594685 5.322135 5.229858 5.568296 26 C 3.218163 2.512390 1.526202 2.538066 3.003471 27 C 3.605761 3.567825 2.533159 3.629170 3.682142 28 C 4.237308 4.702557 3.806443 4.778879 4.684819 29 C 4.539391 5.064339 4.351014 5.133759 5.126080 30 C 4.232119 4.383307 3.849048 4.427613 4.658862 31 C 3.575182 3.107759 2.562961 3.125106 3.625113 32 H 3.131895 4.461716 5.200953 6.636480 7.615812 33 H 1.080474 2.854895 3.538783 4.812884 5.838006 34 H 4.374923 2.655467 1.924558 2.487974 3.075674 35 H 4.872765 2.750115 2.166490 1.092104 2.154480 36 H 8.144791 5.732895 5.869205 4.953785 5.683901 37 H 8.579308 6.488034 6.781140 6.303453 7.067039 38 H 10.039724 8.262616 8.510356 8.263387 8.882959 39 H 8.601839 7.243130 6.914432 7.064512 7.216516 40 H 6.851534 5.129177 4.619216 4.608442 4.789691 41 H 3.912993 3.808021 2.725457 3.871064 3.832899 42 H 5.362873 6.108915 5.433871 6.185410 6.093942 43 H 4.886853 5.066343 4.698331 5.102218 5.371955 44 H 2.733721 1.090366 2.190357 2.807963 4.226880 45 H 3.309071 1.090310 2.180520 2.761979 4.198739 46 H 6.023273 4.220544 2.781773 2.169530 1.092028 47 H 6.795261 4.715424 3.510909 2.171524 1.092347 48 H 5.800373 4.242434 2.824928 2.173985 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431292 0.000000 18 C 2.226556 1.365995 0.000000 19 C 7.734922 6.613608 5.702179 0.000000 20 C 3.596586 2.537503 1.474679 4.227582 0.000000 21 C 4.716926 3.034713 2.503534 3.719577 1.400251 22 C 5.972920 4.411563 3.775448 2.453554 2.420876 23 C 6.316464 5.202674 4.266754 1.435433 2.792149 24 C 5.538536 4.939360 3.764815 2.453779 2.421017 25 C 4.155920 3.756661 2.486871 3.720093 1.399868 26 C 3.866592 6.243084 5.748569 10.259108 6.749664 27 C 4.882140 7.240872 6.555011 10.498745 7.364221 28 C 6.137814 8.534729 7.909048 11.834625 8.745745 29 C 6.585680 8.991348 8.551363 12.880098 9.539379 30 C 5.874142 8.214054 7.955335 12.694342 9.079980 31 C 4.527750 6.848241 6.598212 11.451557 7.747372 32 H 6.812267 8.021593 7.119336 8.896826 7.199336 33 H 5.697693 7.609101 7.193478 11.235315 8.049866 34 H 2.452950 4.195292 3.175542 7.072272 3.772436 35 H 2.120021 4.267264 4.329095 9.790091 5.699085 36 H 3.489694 1.079779 2.208782 6.611308 2.940053 37 H 4.822866 2.753476 2.729212 4.584736 2.161146 38 H 6.859503 5.077029 4.648586 2.675403 3.403664 39 H 6.179993 5.875709 4.633399 2.675755 3.403987 40 H 3.778737 4.023093 2.686548 4.593583 2.150951 41 H 4.904062 7.143491 6.283581 9.740897 6.905742 42 H 7.650869 10.059154 9.629207 13.898777 10.611286 43 H 6.517753 8.773126 8.654859 13.586060 9.854569 44 H 3.356348 5.095717 4.951314 9.788166 6.059577 45 H 2.579531 3.930948 3.509134 8.030184 4.423478 46 H 2.771917 4.805913 4.202523 8.590712 5.103023 47 H 2.697406 4.500975 4.416625 9.468396 5.611614 48 H 3.440364 5.716446 5.412518 10.249858 6.538568 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407626 1.399694 0.000000 24 C 2.789256 2.426732 1.399149 0.000000 25 C 2.414409 2.789172 2.407563 1.386121 0.000000 26 C 8.005982 9.042611 8.998296 7.904980 6.702745 27 C 8.679102 9.581447 9.338009 8.132175 7.056921 28 C 10.062300 10.964757 10.698545 9.472569 8.421724 29 C 10.818457 11.820592 11.681257 10.510759 9.378427 30 C 10.293854 11.396519 11.419772 10.343393 9.121454 31 C 8.937349 10.064439 10.147864 9.122118 7.867784 32 H 7.957751 8.391488 8.115659 7.366583 6.878187 33 H 9.047119 10.005546 10.067851 9.182991 8.135465 34 H 5.091891 5.978590 5.818532 4.709399 3.526944 35 H 6.793363 8.061471 8.385742 7.534735 6.162474 36 H 2.942532 4.261869 5.272332 5.281511 4.281338 37 H 1.084399 2.133390 3.385682 3.873419 3.401996 38 H 2.146833 1.083861 2.157601 3.408514 3.873008 39 H 3.873231 3.408621 2.157038 1.083982 2.147638 40 H 3.395705 3.872724 3.390743 2.142435 1.083569 41 H 8.239328 9.026754 8.651373 7.392778 6.419349 42 H 11.896465 12.887460 12.720124 11.529981 10.419571 43 H 11.021431 12.176261 12.282874 11.252843 9.998173 44 H 6.996943 8.149318 8.469650 7.717689 6.493491 45 H 5.341856 6.429326 6.724834 6.024397 4.851617 46 H 6.461737 7.448912 7.319326 6.159706 4.928213 47 H 6.816883 7.974468 8.117413 7.145015 5.828649 48 H 7.844153 8.946334 8.938238 7.824905 6.542796 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405789 1.385311 0.000000 29 C 2.825214 2.428913 1.384952 0.000000 30 C 2.443022 2.785976 2.380735 1.390396 0.000000 31 C 1.394880 2.378962 2.720495 2.394066 1.384312 32 H 5.559859 5.493049 6.270470 7.037707 7.091022 33 H 3.049554 3.543385 3.918098 3.899476 3.445536 34 H 3.196749 3.609125 4.993470 5.876969 5.634916 35 H 2.758427 4.040069 4.998599 5.055683 4.099492 36 H 7.296725 8.316062 9.604883 10.031129 9.209351 37 H 8.304649 9.118478 10.487292 11.129066 10.480134 38 H 10.013947 10.597609 11.981798 12.807494 12.337690 39 H 8.132054 8.174815 9.462166 10.593162 10.567418 40 H 5.898288 6.137647 7.480725 8.486346 8.320409 41 H 2.146049 1.081636 2.145990 3.402906 3.867506 42 H 3.908195 3.404892 2.147706 1.083163 2.162223 43 H 3.410129 3.868870 3.377269 2.162204 1.083386 44 H 2.752646 3.992951 4.928466 4.987656 4.058909 45 H 3.461336 4.469190 5.690080 6.121603 5.430881 46 H 3.332284 3.678147 4.770409 5.475955 5.248221 47 H 4.010159 4.742827 5.666580 5.989903 5.425581 48 H 2.668774 3.205762 3.956548 4.270868 3.875628 31 32 33 34 35 31 C 0.000000 32 H 6.399762 0.000000 33 H 2.983467 4.162714 0.000000 34 H 4.434749 5.025619 4.939829 0.000000 35 H 2.823885 7.125713 4.717901 3.490862 0.000000 36 H 7.845885 8.835664 8.537921 5.235528 5.212328 37 H 9.101471 8.415556 9.218811 5.622380 6.806243 38 H 10.990971 9.138071 10.837349 6.999333 8.928225 39 H 9.422608 7.414386 9.463134 4.996013 8.072245 40 H 7.124754 6.525032 7.563128 2.752296 5.623907 41 H 3.367028 5.155195 4.126518 3.169562 4.522552 42 H 3.386794 7.796132 4.661478 6.930389 6.062962 43 H 2.135610 7.883477 3.961326 6.556488 4.572225 44 H 2.821528 5.160992 2.696239 3.633811 2.562723 45 H 4.113739 4.605389 3.796731 2.540045 3.070383 46 H 4.258922 7.389899 6.179899 2.647684 3.061394 47 H 4.432785 8.586543 6.758063 3.888816 2.512499 48 H 3.076839 7.833497 5.640555 3.742820 2.473964 36 37 38 39 40 36 H 0.000000 37 H 2.336433 0.000000 38 H 4.726737 2.457352 0.000000 39 H 6.291888 4.957360 4.303511 0.000000 40 H 4.747575 4.298124 4.956568 2.472097 0.000000 41 H 8.219231 8.790215 10.065236 7.332922 5.455343 42 H 11.095051 12.212138 13.878868 11.571621 9.507788 43 H 9.719371 11.124010 13.085659 11.529264 9.238662 44 H 5.985780 7.000340 8.945536 8.242372 6.075895 45 H 4.836436 5.447575 7.241363 6.598923 4.561246 46 H 5.816791 6.899194 8.475828 6.380984 4.040923 47 H 5.392959 7.007255 8.908245 7.556072 5.157932 48 H 6.714263 8.125812 9.936802 8.085989 5.700431 41 42 43 44 45 41 H 0.000000 42 H 4.287902 0.000000 43 H 4.950484 2.518478 0.000000 44 H 4.475847 5.984598 4.538655 0.000000 45 H 4.538646 7.176766 6.087399 1.771945 0.000000 46 H 3.517660 6.435828 6.082711 4.762105 4.411411 47 H 4.911597 6.909353 6.006090 4.906944 4.853085 48 H 3.563711 5.172093 4.573868 4.424156 4.756342 46 47 48 46 H 0.000000 47 H 1.775947 0.000000 48 H 1.774638 1.771153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319171 0.0729707 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4729133311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4304567650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000100 0.000024 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 2735 2592. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2370 82. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738099 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 0.000001240 0.000003369 0.000000019 2 9 -0.000006225 0.000002810 0.000003619 3 9 -0.000009357 0.000000822 0.000003464 4 8 -0.000008511 -0.000000309 -0.000001952 5 7 -0.000006455 -0.000013923 0.000002058 6 7 -0.000003491 0.000004730 -0.000004323 7 7 -0.000004964 0.000000144 0.000008620 8 7 -0.000003817 -0.000003732 0.000007264 9 7 -0.000007218 0.000001194 0.000001770 10 6 0.000008808 -0.000003118 -0.000003158 11 6 0.000006647 -0.000003366 -0.000001718 12 6 0.000006577 0.000007940 0.000002963 13 6 0.000006377 -0.000003766 0.000000183 14 6 0.000007874 0.000006460 0.000000483 15 6 -0.000005495 0.000002399 0.000000476 16 6 -0.000000854 -0.000007050 0.000000989 17 6 0.000001358 0.000000519 0.000004110 18 6 0.000002012 0.000005113 -0.000002501 19 6 0.000013386 -0.000007600 -0.000009753 20 6 0.000001066 0.000001530 -0.000004454 21 6 -0.000002750 -0.000001179 -0.000002224 22 6 0.000005422 -0.000002481 -0.000003458 23 6 -0.000004125 -0.000002296 0.000005880 24 6 -0.000006354 -0.000001935 0.000001874 25 6 -0.000002697 0.000002324 0.000000404 26 6 0.000001513 0.000001954 -0.000005566 27 6 0.000000739 0.000001100 -0.000005206 28 6 0.000002313 -0.000000216 -0.000003809 29 6 0.000000945 -0.000000827 0.000001443 30 6 0.000003102 0.000001670 0.000000969 31 6 0.000001326 0.000000039 -0.000006683 32 1 0.000003228 -0.000003642 -0.000002161 33 1 0.000001333 0.000001680 -0.000001835 34 1 0.000000030 0.000003873 0.000002436 35 1 -0.000002459 0.000007591 -0.000001747 36 1 0.000000311 -0.000000215 0.000000643 37 1 0.000001849 0.000000055 -0.000001082 38 1 0.000003282 -0.000002077 -0.000000074 39 1 -0.000001090 -0.000001838 -0.000000007 40 1 -0.000003084 -0.000001439 -0.000000532 41 1 -0.000002180 0.000001168 0.000001002 42 1 -0.000000239 -0.000000122 0.000001764 43 1 -0.000000549 0.000001019 0.000001617 44 1 0.000000978 -0.000001315 0.000001336 45 1 0.000002413 -0.000000820 0.000002460 46 1 0.000001492 -0.000000169 0.000001528 47 1 -0.000002956 0.000002058 0.000001104 48 1 -0.000000749 0.000001873 0.000001761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013923 RMS 0.000003956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000017517 RMS 0.000002859 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 DE= 2.81D-09 DEPred=-5.91D-09 R=-4.76D-01 Trust test=-4.76D-01 RLast= 1.14D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00153 0.00241 0.00358 0.00497 Eigenvalues --- 0.00623 0.00726 0.00804 0.01056 0.01232 Eigenvalues --- 0.01525 0.01680 0.01854 0.01881 0.01949 Eigenvalues --- 0.01992 0.02055 0.02078 0.02115 0.02144 Eigenvalues --- 0.02187 0.02207 0.02233 0.02243 0.02251 Eigenvalues --- 0.02288 0.02319 0.02427 0.02451 0.02550 Eigenvalues --- 0.02627 0.02990 0.03240 0.03905 0.04360 Eigenvalues --- 0.04652 0.04758 0.04945 0.05105 0.05234 Eigenvalues --- 0.05539 0.05843 0.05914 0.06596 0.06673 Eigenvalues --- 0.07249 0.07820 0.08597 0.08975 0.11453 Eigenvalues --- 0.11814 0.12494 0.13424 0.14225 0.14482 Eigenvalues --- 0.14971 0.15442 0.15526 0.15846 0.15892 Eigenvalues --- 0.15965 0.15978 0.16107 0.16160 0.16777 Eigenvalues --- 0.17146 0.17648 0.17961 0.18816 0.19306 Eigenvalues --- 0.20552 0.21145 0.21946 0.22270 0.22351 Eigenvalues --- 0.22447 0.23247 0.23413 0.23764 0.24292 Eigenvalues --- 0.24663 0.24936 0.25569 0.25600 0.27420 Eigenvalues --- 0.27783 0.28227 0.29096 0.29890 0.30968 Eigenvalues --- 0.31971 0.32748 0.33334 0.34260 0.34391 Eigenvalues --- 0.34575 0.34652 0.34912 0.35102 0.35320 Eigenvalues --- 0.35512 0.35524 0.35542 0.35596 0.35667 Eigenvalues --- 0.35921 0.36093 0.36151 0.36251 0.36910 Eigenvalues --- 0.37263 0.37741 0.39622 0.40754 0.41700 Eigenvalues --- 0.42366 0.42554 0.43295 0.43680 0.44264 Eigenvalues --- 0.45998 0.46266 0.46624 0.47261 0.47786 Eigenvalues --- 0.48046 0.48604 0.48823 0.49687 0.50291 Eigenvalues --- 0.51473 0.52642 0.53445 0.55117 0.59954 Eigenvalues --- 0.61544 0.64775 1.26439 Eigenvalue 1 is 9.93D-11 Eigenvector: D65 D56 D54 D18 D19 1 0.20833 0.19619 0.19250 -0.18831 -0.18823 D62 D73 D17 D60 D67 1 0.18796 0.18791 -0.18755 0.18427 0.18140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 120 119 118 117 116 RFO step: Lambda=-4.72848836D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02451 0.04384 0.01348 0.38648 0.53170 Iteration 1 RMS(Cart)= 0.00017061 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 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24655 0.00000 0.00001 0.00000 0.00002 3.24657 R3 2.55983 0.00001 0.00002 0.00000 0.00002 2.55985 R4 2.54150 -0.00001 -0.00002 0.00000 -0.00002 2.54148 R5 2.65410 -0.00001 -0.00002 0.00000 -0.00002 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55560 0.00000 -0.00001 0.00000 -0.00002 2.55558 R8 2.54011 0.00000 0.00001 0.00000 0.00000 2.54012 R9 2.73573 -0.00001 -0.00004 0.00000 -0.00004 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49732 0.00000 -0.00001 0.00000 -0.00001 2.49731 R13 2.46223 0.00000 0.00000 -0.00001 -0.00001 2.46222 R14 2.60718 -0.00001 -0.00002 0.00000 -0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00001 0.00000 0.00001 2.06040 R21 2.95524 -0.00001 -0.00002 0.00000 -0.00002 2.95522 R22 2.88410 0.00001 0.00003 0.00000 0.00003 2.88414 R23 2.90171 0.00000 0.00000 0.00001 0.00000 2.90171 R24 2.84681 0.00001 0.00003 0.00000 0.00003 2.84684 R25 2.06378 0.00001 0.00001 0.00000 0.00001 2.06379 R26 2.06363 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64537 -0.00001 -0.00001 0.00000 -0.00001 2.64536 R35 2.61839 0.00001 0.00001 0.00000 0.00001 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64504 0.00000 -0.00001 0.00000 -0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 -0.00001 0.00000 -0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 -0.00001 0.00000 -0.00001 2.61785 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 -0.00001 -0.00001 0.00000 -0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00001 0.00000 0.00001 1.56333 A2 1.86063 0.00000 -0.00001 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25551 0.00000 0.00001 0.00000 0.00001 2.25552 A6 1.78837 0.00000 0.00001 0.00000 0.00001 1.78838 A7 1.78571 0.00000 0.00001 0.00000 0.00001 1.78572 A8 1.95765 0.00000 0.00001 0.00001 0.00002 1.95767 A9 2.00894 0.00000 -0.00002 0.00000 -0.00002 2.00893 A10 2.12276 0.00000 0.00001 0.00000 0.00001 2.12277 A11 2.15146 0.00000 0.00001 0.00000 0.00001 2.15146 A12 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20986 0.00000 0.00000 0.00000 -0.00001 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90061 0.00000 0.00002 0.00001 0.00003 1.90064 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86028 A18 1.93136 0.00000 -0.00001 -0.00001 -0.00002 1.93134 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91788 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91352 0.00000 0.00001 0.00000 0.00001 1.91353 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91505 0.00000 -0.00004 0.00000 -0.00005 1.91500 A25 1.90808 0.00001 0.00001 0.00000 0.00001 1.90809 A26 1.92751 0.00000 0.00003 0.00001 0.00004 1.92755 A27 1.94413 0.00000 0.00000 0.00001 0.00000 1.94413 A28 1.92661 0.00000 0.00002 0.00001 0.00003 1.92664 A29 1.88491 0.00000 -0.00001 -0.00001 -0.00002 1.88489 A30 1.91487 -0.00001 -0.00004 0.00000 -0.00004 1.91483 A31 1.90221 0.00000 0.00002 0.00000 0.00001 1.90222 A32 1.88993 0.00000 0.00002 -0.00001 0.00001 1.88994 A33 1.92288 0.00000 -0.00002 -0.00001 -0.00003 1.92285 A34 1.92530 0.00000 0.00000 0.00000 0.00001 1.92531 A35 1.92877 0.00000 0.00000 0.00001 0.00001 1.92878 A36 1.89865 0.00000 0.00001 0.00000 0.00001 1.89866 A37 1.89668 0.00000 0.00000 0.00000 -0.00001 1.89668 A38 1.89081 0.00000 0.00001 0.00000 0.00001 1.89082 A39 1.98479 0.00000 -0.00001 0.00000 -0.00002 1.98477 A40 2.14639 0.00000 0.00001 0.00000 0.00001 2.14639 A41 2.15191 0.00000 0.00001 0.00001 0.00001 2.15193 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00001 2.10972 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99294 0.00000 0.00001 -0.00001 0.00000 1.99294 A46 2.08178 -0.00001 -0.00002 0.00000 -0.00002 2.08175 A47 2.20842 0.00000 0.00002 0.00000 0.00002 2.20844 A48 2.11334 0.00001 0.00002 0.00000 0.00002 2.11336 A49 2.09045 0.00000 -0.00002 0.00000 -0.00001 2.09043 A50 2.07940 0.00000 -0.00001 0.00000 -0.00001 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10030 0.00000 -0.00001 0.00000 -0.00001 2.10029 A53 2.07644 0.00000 0.00001 0.00000 0.00001 2.07645 A54 2.08793 0.00000 0.00001 0.00000 0.00001 2.08794 A55 2.09920 0.00000 0.00001 0.00000 0.00001 2.09921 A56 2.09602 0.00000 -0.00002 0.00000 -0.00002 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09283 0.00000 0.00002 0.00000 0.00002 2.09285 A59 2.09849 0.00000 -0.00002 0.00000 -0.00002 2.09848 A60 2.08786 0.00000 0.00001 0.00000 0.00002 2.08788 A61 2.09574 0.00000 -0.00002 0.00000 -0.00001 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08528 0.00000 -0.00001 0.00000 -0.00001 2.08527 A65 2.09156 0.00000 0.00001 0.00000 0.00001 2.09157 A66 2.09927 0.00000 -0.00002 0.00000 -0.00002 2.09925 A67 2.13973 0.00001 0.00003 0.00000 0.00003 2.13976 A68 2.04377 0.00000 0.00000 0.00000 -0.00001 2.04377 A69 2.09303 0.00000 0.00001 0.00000 0.00001 2.09303 A70 2.08886 0.00000 -0.00002 0.00000 -0.00002 2.08884 A71 2.10129 0.00000 0.00001 0.00000 0.00001 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 -0.00001 0.00000 -0.00001 2.10256 A77 2.11862 0.00000 0.00001 0.00000 0.00001 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08328 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00001 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 -0.00001 0.00000 0.00000 2.14768 A84 3.14171 -0.00002 -0.00020 0.00000 -0.00020 3.14151 A85 3.14193 0.00000 -0.00004 0.00000 -0.00004 3.14189 D1 0.00027 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12756 0.00000 0.00004 -0.00001 0.00003 3.12759 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11316 0.00000 0.00006 0.00000 0.00006 -3.11310 D5 1.26475 -0.00001 -0.00027 0.00000 -0.00027 1.26448 D6 -0.84874 0.00000 -0.00022 0.00001 -0.00021 -0.84895 D7 -2.94974 0.00000 -0.00025 0.00000 -0.00025 -2.94999 D8 0.00509 0.00000 -0.00002 0.00000 -0.00002 0.00507 D9 3.08661 0.00000 0.00005 0.00000 0.00005 3.08666 D10 -0.00606 0.00000 -0.00002 0.00001 -0.00001 -0.00607 D11 -3.14015 0.00000 0.00001 0.00000 0.00000 -3.14015 D12 -3.08122 0.00000 -0.00009 0.00001 -0.00008 -3.08130 D13 0.06788 0.00000 -0.00007 0.00000 -0.00007 0.06781 D14 -1.58272 0.00000 0.00012 -0.00004 0.00008 -1.58264 D15 2.55884 0.00000 0.00012 -0.00004 0.00008 2.55892 D16 0.51516 0.00000 0.00010 -0.00004 0.00006 0.51522 D17 1.48579 0.00000 0.00020 -0.00004 0.00016 1.48595 D18 -0.65583 0.00000 0.00021 -0.00004 0.00016 -0.65567 D19 -2.69952 0.00000 0.00019 -0.00004 0.00015 -2.69937 D20 -0.00267 0.00000 0.00005 0.00000 0.00004 -0.00262 D21 3.13195 0.00000 0.00005 0.00000 0.00005 3.13199 D22 -0.00080 0.00000 -0.00006 0.00001 -0.00005 -0.00085 D23 -3.13528 0.00000 -0.00006 0.00001 -0.00005 -3.13533 D24 0.00407 0.00000 0.00004 -0.00001 0.00003 0.00411 D25 3.13781 0.00000 0.00002 0.00000 0.00002 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00001 -0.00852 D27 -3.13578 0.00000 -0.00005 0.00002 -0.00003 -3.13581 D28 0.01515 0.00000 0.00001 -0.00001 0.00000 0.01515 D29 -3.13627 0.00000 -0.00003 -0.00001 -0.00004 -3.13631 D30 0.95272 0.00000 0.00000 -0.00004 -0.00004 0.95267 D31 3.07488 0.00000 -0.00004 -0.00004 -0.00008 3.07480 D32 -1.09202 0.00000 -0.00001 -0.00004 -0.00005 -1.09207 D33 3.07679 0.00000 0.00001 -0.00003 -0.00002 3.07677 D34 -1.08423 0.00000 -0.00002 -0.00003 -0.00005 -1.08428 D35 1.03206 0.00000 0.00000 -0.00003 -0.00002 1.03203 D36 -1.11123 0.00000 0.00000 -0.00004 -0.00003 -1.11127 D37 1.01093 0.00000 -0.00003 -0.00004 -0.00007 1.01087 D38 3.12722 0.00000 -0.00001 -0.00003 -0.00004 3.12718 D39 -1.04233 0.00000 -0.00001 0.00001 0.00000 -1.04232 D40 1.08950 0.00000 -0.00004 0.00002 -0.00003 1.08947 D41 -3.13058 0.00000 -0.00002 0.00001 -0.00001 -3.13059 D42 3.12828 0.00000 0.00001 0.00001 0.00002 3.12830 D43 -1.02308 0.00000 -0.00002 0.00002 0.00000 -1.02308 D44 1.04002 0.00000 0.00000 0.00001 0.00002 1.04004 D45 1.02372 0.00000 0.00000 0.00001 0.00002 1.02374 D46 -3.12764 0.00000 -0.00003 0.00002 -0.00001 -3.12765 D47 -1.06454 0.00000 -0.00001 0.00001 0.00001 -1.06453 D48 -0.02861 0.00000 -0.00017 -0.00004 -0.00021 -0.02882 D49 -3.13832 0.00000 -0.00017 -0.00003 -0.00020 -3.13851 D50 2.04361 0.00000 -0.00015 -0.00004 -0.00019 2.04341 D51 -1.06610 0.00000 -0.00015 -0.00003 -0.00018 -1.06628 D52 -2.13086 0.00000 -0.00018 -0.00004 -0.00022 -2.13108 D53 1.04262 0.00000 -0.00017 -0.00003 -0.00021 1.04241 D54 1.00695 0.00000 0.00009 0.00007 0.00017 1.00711 D55 3.10341 0.00000 0.00010 0.00007 0.00017 3.10358 D56 -1.08929 0.00000 0.00011 0.00007 0.00019 -1.08910 D57 -1.13165 0.00000 0.00010 0.00005 0.00015 -1.13149 D58 0.96482 0.00000 0.00010 0.00005 0.00015 0.96497 D59 3.05531 0.00000 0.00012 0.00005 0.00017 3.05548 D60 3.08492 0.00000 0.00009 0.00007 0.00016 3.08508 D61 -1.10180 0.00000 0.00009 0.00006 0.00016 -1.10165 D62 0.98868 0.00000 0.00011 0.00007 0.00018 0.98886 D63 2.36968 0.00000 0.00002 0.00002 0.00005 2.36973 D64 -0.78757 0.00000 0.00008 0.00001 0.00009 -0.78748 D65 -1.76455 0.00000 0.00001 0.00004 0.00005 -1.76451 D66 1.36138 0.00000 0.00006 0.00003 0.00009 1.36147 D67 0.30965 0.00000 0.00002 0.00003 0.00005 0.30970 D68 -2.84760 0.00000 0.00007 0.00002 0.00009 -2.84751 D69 -0.01464 0.00000 -0.00001 0.00000 -0.00001 -0.01465 D70 3.13761 0.00000 0.00003 0.00001 0.00004 3.13765 D71 3.10452 0.00000 -0.00006 0.00000 -0.00007 3.10445 D72 -0.02641 0.00000 -0.00002 0.00000 -0.00002 -0.02643 D73 2.83208 0.00000 -0.00009 0.00005 -0.00004 2.83204 D74 -0.30730 0.00000 -0.00008 0.00003 -0.00005 -0.30735 D75 -0.32067 0.00000 -0.00013 0.00004 -0.00008 -0.32075 D76 2.82314 0.00000 -0.00012 0.00003 -0.00010 2.82304 D77 3.13253 0.00000 0.00005 -0.00001 0.00004 3.13258 D78 -0.02755 0.00000 0.00001 0.00000 0.00001 -0.02754 D79 -0.01126 0.00000 0.00005 0.00000 0.00005 -0.01120 D80 3.11184 0.00000 0.00001 0.00002 0.00002 3.11187 D81 -3.13620 0.00000 -0.00003 0.00002 -0.00001 -3.13621 D82 -0.00111 0.00000 -0.00004 0.00000 -0.00004 -0.00115 D83 0.00756 0.00000 -0.00003 0.00000 -0.00003 0.00754 D84 -3.14053 0.00000 -0.00004 -0.00001 -0.00005 -3.14058 D85 0.00731 0.00000 -0.00003 -0.00001 -0.00003 0.00728 D86 3.13925 0.00000 -0.00004 0.00001 -0.00004 3.13922 D87 -3.11604 0.00000 0.00001 -0.00002 0.00000 -3.11604 D88 0.01590 0.00000 0.00000 0.00000 -0.00001 0.01590 D89 3.13805 0.00000 -0.00008 0.00000 -0.00008 3.13797 D90 0.00042 0.00000 -0.00002 0.00000 -0.00002 0.00040 D91 0.00609 0.00000 -0.00006 -0.00001 -0.00007 0.00601 D92 -3.13155 0.00000 0.00000 -0.00001 -0.00001 -3.13156 D93 3.14150 0.00000 0.00010 0.00001 0.00010 -3.14158 D94 0.00311 0.00000 0.00006 0.00001 0.00007 0.00319 D95 -0.00406 0.00000 0.00004 0.00000 0.00004 -0.00401 D96 3.14074 0.00000 0.00000 0.00001 0.00001 3.14075 D97 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D98 -3.13506 0.00000 -0.00001 0.00001 0.00000 -3.13506 D99 3.13838 0.00000 0.00002 -0.00001 0.00001 3.13839 D100 0.00331 0.00000 0.00003 0.00000 0.00004 0.00335 D101 -3.10963 0.00000 -0.00002 0.00001 -0.00001 -3.10964 D102 0.02724 0.00000 -0.00003 0.00000 -0.00002 0.02722 D103 0.00179 0.00000 -0.00002 0.00000 -0.00003 0.00176 D104 3.13866 0.00000 -0.00003 0.00000 -0.00004 3.13862 D105 -0.02216 0.00000 0.00001 0.00000 0.00001 -0.02215 D106 3.10871 0.00000 0.00000 -0.00001 0.00000 3.10871 D107 -3.13282 0.00000 0.00002 0.00001 0.00002 -3.13279 D108 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13913 0.00000 0.00003 0.00000 0.00003 3.13917 D110 -0.00046 0.00000 0.00002 0.00000 0.00002 -0.00044 D111 0.00230 0.00000 0.00004 0.00001 0.00004 0.00234 D112 -3.13730 0.00000 0.00003 0.00001 0.00004 -3.13726 D113 -3.14041 0.00000 -0.00001 0.00000 -0.00001 -3.14042 D114 0.00064 0.00000 -0.00001 0.00000 -0.00001 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00071 0.00000 -0.00002 0.00000 -0.00001 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14034 0.00000 -0.00002 0.00000 -0.00001 -3.14035 D120 0.00010 0.00000 0.00001 0.00000 0.00001 0.00011 D121 3.13176 0.00000 0.00000 -0.00001 -0.00001 3.13175 D122 0.00070 0.00000 0.00001 0.00000 0.00001 0.00071 D123 -0.00871 0.00000 -0.00003 0.00000 -0.00003 -0.00874 D124 -3.13976 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000701 0.000006 NO RMS Displacement 0.000171 0.000004 NO Predicted change in Energy=-8.842230D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927683 6.677273 2 9 0 -2.007015 10.812309 2.835625 3 9 0 2.412081 9.469448 -0.000087 4 8 0 1.072994 8.393439 4.471242 5 7 0 1.117276 11.169730 5.084394 6 7 0 2.151829 10.906600 5.914653 7 7 0 2.699637 12.550898 4.462253 8 7 0 -0.511384 7.358230 6.486264 9 7 0 3.789792 4.281821 11.978572 10 6 0 3.071550 11.759383 5.503050 11 6 0 1.464035 12.145349 4.227233 12 6 0 -0.104863 10.396167 5.145306 13 6 0 -0.064475 9.169034 4.193441 14 6 0 -1.365197 8.319480 4.372198 15 6 0 -1.373812 7.104267 3.433580 16 6 0 -1.499388 7.859348 5.800398 17 6 0 -2.209269 7.235646 8.040560 18 6 0 -0.890947 7.007113 7.765360 19 6 0 2.997837 4.744190 11.268434 20 6 0 0.109686 6.428976 8.681419 21 6 0 -0.108440 6.398347 10.064236 22 6 0 0.832775 5.843485 10.916368 23 6 0 2.017502 5.316133 10.389632 24 6 0 2.251320 5.348987 9.010555 25 6 0 1.300645 5.902679 8.167366 26 6 0 0.062471 9.652377 2.751356 27 6 0 1.188004 9.325459 1.997145 28 6 0 1.313285 9.799676 0.701576 29 6 0 0.352965 10.600248 0.105796 30 6 0 -0.775586 10.932545 0.846840 31 6 0 -0.899258 10.457721 2.141277 32 1 0 4.042647 11.816725 5.974106 33 1 0 0.794527 12.524745 3.468783 34 1 0 0.904618 7.946455 5.320397 35 1 0 -2.219786 8.957088 4.135891 36 1 0 -2.757798 7.022010 8.945767 37 1 0 -1.011654 6.825388 10.485852 38 1 0 0.658141 5.825241 11.985913 39 1 0 3.170063 4.940551 8.605453 40 1 0 1.475500 5.924417 7.098219 41 1 0 1.961318 8.705443 2.430156 42 1 0 0.485467 10.953780 -0.909436 43 1 0 -1.558917 11.555805 0.432515 44 1 0 -0.946196 11.045191 4.900704 45 1 0 -0.210248 10.061482 6.177617 46 1 0 -0.494684 6.482294 3.614740 47 1 0 -2.270460 6.502969 3.599969 48 1 0 -1.365044 7.426658 2.390001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904213 0.000000 3 F 8.728005 5.419681 0.000000 4 O 4.649198 4.244129 4.789962 0.000000 5 N 5.471904 3.865993 5.515381 2.843538 0.000000 6 N 5.993649 5.175450 6.092396 3.092458 1.352356 7 N 7.660645 5.274579 5.430516 4.464361 2.190560 8 N 2.553178 5.243543 7.421365 2.764458 4.375535 9 N 9.348855 12.642932 13.126228 8.980334 10.105213 10 C 7.269000 5.814114 5.996935 4.048264 2.083783 11 C 6.607248 3.970108 5.092099 3.780117 1.344172 12 C 4.096478 3.020924 5.802489 2.419220 1.447665 13 C 4.035602 2.884004 4.879473 1.404477 2.488597 14 C 2.848914 2.997863 5.891276 2.441323 3.846274 15 C 3.717664 3.808947 5.631797 2.953907 5.045661 16 C 1.733256 4.215157 7.178973 2.944326 4.279979 17 C 1.718010 6.318606 9.539327 4.985355 5.939852 18 C 2.539610 6.326722 8.790634 4.078011 5.343025 19 C 8.191606 11.531820 12.233182 7.951343 9.114078 20 C 3.986077 7.607058 9.482302 4.744751 6.035609 21 C 4.704311 8.679888 10.820134 6.054565 7.004806 22 C 6.078622 9.902122 11.610806 6.935389 7.903275 23 C 6.760621 10.171907 11.196070 6.737153 7.951135 24 C 6.292519 9.279604 9.909375 5.591287 7.112091 25 C 4.975500 7.966965 8.981338 4.462851 6.105749 26 C 5.265237 2.373882 3.622785 2.358832 2.976246 27 C 6.429416 3.622419 2.346920 2.646327 3.596866 28 C 7.599776 4.074798 1.344892 4.030586 4.596146 29 C 7.843581 3.614754 2.351569 4.944246 5.069016 30 C 6.923846 2.342250 3.608207 4.795894 4.647154 31 C 5.599974 1.354614 4.065352 3.685074 3.638035 32 H 8.069579 6.888927 6.622646 4.774550 3.125378 33 H 6.765504 3.343944 4.897385 4.260301 2.133174 34 H 4.127004 4.781717 5.735810 0.974274 3.238893 35 H 2.848861 2.275480 6.230813 3.357464 4.114782 36 H 2.453892 7.229376 10.618188 6.047905 6.865128 37 H 4.432347 8.684023 11.343190 6.555919 7.251304 38 H 6.777321 10.756471 12.649931 7.952234 8.741015 39 H 7.114986 9.724741 9.754013 5.780297 7.444089 40 H 4.914970 7.361325 7.989392 3.627546 5.630020 41 H 6.571701 4.511203 2.587078 2.247777 3.718884 42 H 8.877753 4.500885 2.596535 5.987673 6.030905 43 H 7.363191 2.555096 4.506534 5.765313 5.380617 44 H 4.130868 2.333264 6.146442 3.360558 2.075372 45 H 3.542025 3.867948 6.737295 2.709389 2.045891 46 H 4.208250 4.652225 5.517187 2.616043 5.170140 47 H 3.467209 4.384523 6.609584 3.938487 5.954741 48 H 4.613205 3.474671 4.914487 3.348173 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473295 6.432036 0.000000 9 N 9.129169 11.227695 7.624293 0.000000 10 C 1.320055 1.359439 5.759712 9.917772 0.000000 11 C 2.203395 1.321520 5.649957 11.283948 2.088249 12 C 2.438256 3.602034 3.345518 9.962283 3.475045 13 C 3.300562 4.376023 2.955635 9.967371 4.273130 14 C 4.630532 5.868210 2.474324 10.036610 5.726822 15 C 5.748356 6.878731 3.182320 10.375254 6.761217 16 C 4.757119 6.436854 1.302952 8.885041 6.015993 17 C 6.083959 8.071775 2.305141 7.760268 7.402041 18 C 5.281060 7.384874 1.379650 6.862047 6.588133 19 C 8.206947 10.361357 6.482050 1.159859 9.080640 20 C 5.645746 7.873191 2.463320 5.387455 6.876621 21 C 6.530864 8.781879 3.726341 4.831209 7.723824 22 C 7.238245 9.493691 4.871040 3.508707 8.325502 23 C 7.162177 9.377683 5.079537 2.595293 8.155070 24 C 6.362512 8.529687 4.247544 3.509255 7.353132 25 C 5.553238 7.738466 2.868480 4.832011 6.673505 26 C 3.993111 4.275890 4.420629 11.308285 4.589755 27 C 4.333109 4.331888 5.187495 11.482007 4.665095 28 C 5.394869 4.861469 6.538555 12.796502 5.475957 29 C 6.088726 5.318893 7.208894 13.881538 6.153426 30 C 5.852620 5.269483 6.681963 13.747373 6.096262 31 C 4.873293 4.766588 5.351281 12.526025 5.363129 32 H 2.099299 2.151368 6.393722 9.638067 1.080838 33 H 3.231555 2.148746 6.124009 12.220226 3.147834 34 H 3.266670 5.015915 1.926218 8.129272 4.389463 35 H 5.106428 6.101042 3.316511 10.930727 6.141679 36 H 6.955726 8.969621 3.347921 7.718645 8.262948 37 H 6.896359 9.101588 4.065820 5.634876 8.114505 38 H 8.056768 10.296001 5.827862 3.491337 9.114061 39 H 6.623514 8.677834 4.887656 3.492266 7.492068 40 H 5.165307 7.235819 2.525473 5.645521 6.256099 41 H 4.125907 4.411582 4.937738 10.681012 4.472343 42 H 7.024755 6.025643 8.283603 14.884030 6.961092 43 H 6.651687 5.946788 7.440756 14.657113 6.869716 44 H 3.262677 3.968815 4.036923 10.875154 4.124946 45 H 2.522455 4.196081 2.737429 9.113500 3.756076 46 H 5.645184 6.910131 3.002198 9.651554 6.643148 47 H 6.656303 7.875459 3.486621 10.576443 7.732315 48 H 6.074666 6.861027 4.184829 11.331506 6.938801 11 12 13 14 15 11 C 0.000000 12 C 2.522684 0.000000 13 C 3.346033 1.553555 0.000000 14 C 4.760551 2.549268 1.563833 0.000000 15 C 5.839158 3.921332 2.560276 1.535520 0.000000 16 C 5.443026 2.968046 2.521223 1.506481 2.487519 17 C 7.220791 4.774926 4.810245 3.917146 4.683964 18 C 6.668265 4.355261 4.256238 3.668892 4.359692 19 C 10.329967 8.891810 8.888899 8.909368 9.277188 20 C 7.372310 5.318715 5.261197 4.931397 5.495143 21 C 8.340942 6.338647 6.491908 6.137547 6.787127 22 C 9.211760 7.410212 7.553944 7.334016 7.902577 23 C 9.215187 7.603560 7.587637 7.528097 7.942612 24 C 8.348085 6.779806 6.569646 6.589186 6.879334 25 C 7.383920 5.594616 5.322096 5.229813 5.568237 26 C 3.218308 2.512413 1.526219 2.538105 3.003531 27 C 3.605727 3.567750 2.533159 3.629285 3.682382 28 C 4.237353 4.702518 3.806449 4.778986 4.685036 29 C 4.539609 5.064377 4.351031 5.133826 5.126186 30 C 4.232476 4.383420 3.849076 4.427628 4.658841 31 C 3.575535 3.107900 2.562997 3.125089 3.625038 32 H 3.131900 4.461696 5.200912 6.636385 7.615744 33 H 1.080477 2.854904 3.538900 4.812985 5.838195 34 H 4.374776 2.655334 1.924544 2.488030 3.075809 35 H 4.872771 2.750049 2.166472 1.092111 2.154498 36 H 8.144756 5.732932 5.869268 4.953817 5.683871 37 H 8.579123 6.488002 6.781170 6.303497 7.067070 38 H 10.039440 8.262533 8.510332 8.263401 8.882970 39 H 8.601654 7.243031 6.914344 7.064431 7.216421 40 H 6.851474 5.129129 4.619177 4.608371 4.789594 41 H 3.912765 3.807846 2.725423 3.871201 3.833238 42 H 5.363096 6.108954 5.433885 6.185479 6.094051 43 H 4.887299 5.066501 4.698361 5.102198 5.371857 44 H 2.733702 1.090369 2.190346 2.807914 4.226841 45 H 3.309037 1.090315 2.180519 2.761886 4.198659 46 H 6.023447 4.220544 2.781824 2.169513 1.092032 47 H 6.795320 4.715387 3.510909 2.171532 1.092348 48 H 5.800444 4.242375 2.824846 2.173991 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226562 1.365993 0.000000 19 C 7.734898 6.613658 5.702191 0.000000 20 C 3.596576 2.537513 1.474677 4.227595 0.000000 21 C 4.716945 3.034768 2.503546 3.719581 1.400250 22 C 5.972925 4.411623 3.775460 2.453547 2.420879 23 C 6.316447 5.202716 4.266765 1.435434 2.792162 24 C 5.538485 4.939355 3.764801 2.453790 2.421012 25 C 4.155872 3.756644 2.486857 3.720105 1.399864 26 C 3.866654 6.243162 5.748622 10.259010 6.749680 27 C 4.882243 7.240971 6.555080 10.498587 7.364231 28 C 6.137914 8.534830 7.909114 11.834447 8.745751 29 C 6.585760 8.991444 8.551424 12.879955 9.539392 30 C 5.874195 8.214141 7.955390 12.694253 9.080003 31 C 4.527788 6.848316 6.598262 11.451496 7.747400 32 H 6.812133 8.021407 7.119080 8.896195 7.198997 33 H 5.697755 7.609107 7.193446 11.235042 8.049782 34 H 2.453005 4.195334 3.175572 7.072143 3.772416 35 H 2.120045 4.267308 4.329118 9.790060 5.699089 36 H 3.489710 1.079780 2.208782 6.611398 2.940075 37 H 4.822907 2.753552 2.729226 4.584739 2.161140 38 H 6.859527 5.077115 4.648609 2.675373 3.403672 39 H 6.179925 5.875694 4.633382 2.675759 3.403981 40 H 3.778658 4.023040 2.686518 4.593597 2.150941 41 H 4.904171 7.143580 6.283641 9.740691 6.905732 42 H 7.650950 10.059252 9.629267 13.898616 10.611294 43 H 6.517784 8.773203 8.654906 13.585994 9.854594 44 H 3.356347 5.095751 4.951300 9.788053 6.059549 45 H 2.579451 3.930902 3.509052 8.030057 4.423402 46 H 2.771788 4.805749 4.202392 8.590561 5.102876 47 H 2.697445 4.501045 4.416752 9.468559 5.611747 48 H 3.440361 5.716470 5.412511 10.249729 6.538512 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407633 1.399689 0.000000 24 C 2.789241 2.426710 1.399144 0.000000 25 C 2.414399 2.789161 2.407568 1.386119 0.000000 26 C 8.006006 9.042590 8.998244 7.904922 6.702721 27 C 8.679096 9.581382 9.337912 8.132090 7.056893 28 C 10.062293 10.964685 10.698434 9.472469 8.421684 29 C 10.818474 11.820553 11.681174 10.510671 9.378388 30 C 10.293902 11.396523 11.419732 10.343331 9.121424 31 C 8.937403 10.064458 10.147845 9.122076 7.867764 32 H 7.957355 8.390997 8.115157 7.366173 6.877856 33 H 9.046994 10.005360 10.067666 9.182864 8.135392 34 H 5.091849 5.978506 5.818439 4.709321 3.526909 35 H 6.793395 8.061484 8.385728 7.534688 6.162438 36 H 2.942623 4.261972 5.272405 5.281522 4.281328 37 H 1.084398 2.133399 3.385689 3.873404 3.401984 38 H 2.146844 1.083862 2.157583 3.408489 3.872998 39 H 3.873216 3.408597 2.157024 1.083982 2.147635 40 H 3.395693 3.872713 3.390747 2.142438 1.083569 41 H 8.239282 9.026639 8.651233 7.392669 6.419311 42 H 11.896477 12.887412 12.720028 11.529881 10.419523 43 H 11.021493 12.176287 12.282851 11.252789 9.998142 44 H 6.996931 8.149276 8.469588 7.717624 6.493443 45 H 5.341791 6.429242 6.724750 6.024322 4.851550 46 H 6.461596 7.448758 7.319164 6.159524 4.928038 47 H 6.817039 7.974627 8.117556 7.145111 5.828744 48 H 7.844129 8.946272 8.938122 7.824739 6.542657 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825214 2.428904 1.384948 0.000000 30 C 2.443021 2.785967 2.380730 1.390395 0.000000 31 C 1.394882 2.378961 2.720497 2.394068 1.384312 32 H 5.559885 5.492869 6.270365 7.037800 7.091262 33 H 3.049772 3.543442 3.918232 3.899788 3.446004 34 H 3.196772 3.609151 4.993491 5.876989 5.634938 35 H 2.758453 4.040170 4.998706 5.055758 4.099512 36 H 7.296812 8.316164 9.604990 10.031237 9.209455 37 H 8.304700 9.118498 10.487316 11.129120 10.480220 38 H 10.013932 10.597536 11.981720 12.807459 12.337709 39 H 8.131966 8.174699 9.462029 10.593034 10.567318 40 H 5.898267 6.137646 7.480708 8.486310 8.320365 41 H 2.146037 1.081634 2.145992 3.402900 3.867494 42 H 3.908194 3.404879 2.147696 1.083161 2.162224 43 H 3.410126 3.868861 3.377266 2.162205 1.083386 44 H 2.752641 3.992862 4.928411 4.987678 4.059015 45 H 3.461358 4.469137 5.690054 6.121640 5.430979 46 H 3.332458 3.678538 4.770776 5.476197 5.248324 47 H 4.010172 4.743045 5.666762 5.989933 5.425450 48 H 2.668745 3.205906 3.956695 4.270927 3.875570 31 32 33 34 35 31 C 0.000000 32 H 6.399991 0.000000 33 H 2.983918 4.162718 0.000000 34 H 4.434775 5.025291 4.939772 0.000000 35 H 2.823859 7.125632 4.717976 3.490894 0.000000 36 H 7.845977 8.835503 8.537943 5.235571 5.212378 37 H 9.101561 8.415180 9.218689 5.622350 6.806301 38 H 10.991006 9.137537 10.837134 6.999243 8.928257 39 H 9.422531 7.413984 9.463010 4.995927 8.072176 40 H 7.124717 6.524812 7.563126 2.752307 5.623844 41 H 3.367019 5.154764 4.126405 3.169570 4.522664 42 H 3.386796 7.796239 4.661786 6.930405 6.063044 43 H 2.135605 7.883833 3.961877 6.556509 4.572206 44 H 2.821659 5.161009 2.696219 3.633706 2.562644 45 H 4.113852 4.605367 3.796712 2.539900 3.070273 46 H 4.258965 7.389867 6.180177 2.647844 3.061401 47 H 4.432611 8.586492 6.758191 3.889042 2.512465 48 H 3.076713 7.833366 5.640746 3.742830 2.474052 36 37 38 39 40 36 H 0.000000 37 H 2.336567 0.000000 38 H 4.726879 2.457375 0.000000 39 H 6.291886 4.957345 4.303480 0.000000 40 H 4.747521 4.298109 4.956557 2.472102 0.000000 41 H 8.219318 8.790189 10.065105 7.332788 5.455359 42 H 11.095162 12.212190 13.878824 11.571477 9.507744 43 H 9.719469 11.124115 13.085707 11.529169 9.238606 44 H 5.985851 7.000350 8.945500 8.242292 6.075855 45 H 4.836430 5.447518 7.241280 6.598850 4.561201 46 H 5.816599 6.899069 8.475686 6.380796 4.040728 47 H 5.393001 7.007420 8.908427 7.556144 5.157974 48 H 6.714282 8.125837 9.936768 8.085775 5.700241 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475675 5.984625 4.538818 0.000000 45 H 4.538502 7.176805 6.087537 1.771951 0.000000 46 H 3.518178 6.436074 6.082734 4.762099 4.411329 47 H 4.911955 6.909384 6.005848 4.906869 4.853015 48 H 3.563928 5.172162 4.573750 4.424121 4.756247 46 47 48 46 H 0.000000 47 H 1.775958 0.000000 48 H 1.774637 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319117 0.0729728 0.0655464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4728525621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4303963957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000294 -0.000008 -0.000011 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2150 333. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3645 3466. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000612 0.000002215 0.000002072 2 9 0.000000788 0.000001732 0.000001427 3 9 -0.000001200 -0.000000687 -0.000000540 4 8 -0.000000209 -0.000002619 0.000001464 5 7 -0.000000590 0.000000503 -0.000001299 6 7 0.000002587 -0.000001814 0.000000240 7 7 0.000001881 -0.000000219 0.000000727 8 7 0.000003755 -0.000000926 0.000000275 9 7 0.000000750 -0.000003599 -0.000000816 10 6 0.000002843 -0.000001939 -0.000001023 11 6 0.000003533 -0.000000851 -0.000001443 12 6 -0.000001044 -0.000000139 0.000001383 13 6 0.000000059 0.000000834 0.000001085 14 6 -0.000003003 0.000001035 -0.000000915 15 6 -0.000000978 0.000002251 0.000001157 16 6 -0.000000795 0.000001161 0.000000444 17 6 -0.000000398 0.000001188 0.000000643 18 6 0.000000318 0.000001154 -0.000001392 19 6 0.000000051 -0.000002698 -0.000002330 20 6 -0.000000270 -0.000000498 -0.000001038 21 6 -0.000000785 0.000000187 -0.000000729 22 6 -0.000000148 -0.000001408 0.000001208 23 6 -0.000000100 -0.000001067 -0.000001529 24 6 0.000000552 -0.000002338 -0.000001606 25 6 -0.000002139 -0.000000646 -0.000001163 26 6 -0.000000788 0.000000368 0.000001200 27 6 -0.000000833 0.000000101 -0.000000519 28 6 -0.000001136 0.000000232 -0.000000823 29 6 -0.000001215 0.000000281 0.000000900 30 6 -0.000000113 0.000001454 0.000000895 31 6 -0.000000889 0.000002429 0.000000161 32 1 0.000002138 -0.000002571 -0.000001059 33 1 0.000001233 -0.000000151 0.000000461 34 1 -0.000000755 0.000000917 -0.000000848 35 1 -0.000000003 0.000001473 0.000000648 36 1 0.000000568 0.000001563 0.000000814 37 1 0.000001602 0.000000109 0.000000103 38 1 0.000001102 -0.000000968 -0.000000507 39 1 -0.000000963 -0.000002011 -0.000001468 40 1 -0.000001206 -0.000000799 -0.000000567 41 1 -0.000000806 -0.000001112 -0.000000392 42 1 -0.000000992 0.000000705 0.000000312 43 1 0.000000204 0.000001698 0.000001517 44 1 0.000002406 0.000000834 0.000001261 45 1 0.000001063 0.000000153 -0.000000203 46 1 -0.000001442 0.000000061 -0.000000372 47 1 -0.000002013 0.000002276 0.000001234 48 1 -0.000002013 0.000002146 0.000000953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003755 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003128 RMS 0.000000669 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 DE= -8.07D-09 DEPred=-8.84D-09 R= 9.13D-01 Trust test= 9.13D-01 RLast= 9.97D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00228 0.00324 0.00394 0.00424 Eigenvalues --- 0.00703 0.00865 0.00934 0.01340 0.01487 Eigenvalues --- 0.01571 0.01679 0.01753 0.01922 0.01939 Eigenvalues --- 0.02006 0.02069 0.02113 0.02130 0.02172 Eigenvalues --- 0.02194 0.02209 0.02236 0.02238 0.02263 Eigenvalues --- 0.02282 0.02305 0.02328 0.02495 0.02595 Eigenvalues --- 0.02733 0.03002 0.03224 0.03918 0.04572 Eigenvalues --- 0.04796 0.05027 0.05207 0.05284 0.05501 Eigenvalues --- 0.05563 0.05858 0.06053 0.06181 0.07083 Eigenvalues --- 0.07310 0.07822 0.08805 0.09008 0.11705 Eigenvalues --- 0.11914 0.12955 0.14279 0.14429 0.14793 Eigenvalues --- 0.15080 0.15117 0.15683 0.15862 0.15949 Eigenvalues --- 0.15969 0.15990 0.16155 0.16256 0.16524 Eigenvalues --- 0.17255 0.17787 0.18055 0.19265 0.20076 Eigenvalues --- 0.20745 0.21821 0.22022 0.22198 0.22370 Eigenvalues --- 0.22690 0.23302 0.23554 0.23852 0.24480 Eigenvalues --- 0.24646 0.24916 0.25375 0.25851 0.27419 Eigenvalues --- 0.28048 0.28157 0.29648 0.30163 0.31227 Eigenvalues --- 0.32071 0.32758 0.33606 0.34414 0.34447 Eigenvalues --- 0.34676 0.34736 0.34969 0.35037 0.35366 Eigenvalues --- 0.35454 0.35546 0.35607 0.35610 0.35651 Eigenvalues --- 0.35742 0.36065 0.36106 0.36834 0.37056 Eigenvalues --- 0.37764 0.38556 0.39457 0.40717 0.41147 Eigenvalues --- 0.42510 0.42796 0.43382 0.43572 0.44845 Eigenvalues --- 0.45791 0.46300 0.46834 0.47374 0.47640 Eigenvalues --- 0.48154 0.48768 0.49034 0.49449 0.50943 Eigenvalues --- 0.51228 0.53131 0.53416 0.55114 0.59743 Eigenvalues --- 0.61827 0.65329 1.26515 Eigenvalue 1 is 3.20D-08 Eigenvector: D58 D61 D57 D59 D60 1 -0.28871 -0.28562 -0.28248 -0.27989 -0.27938 D62 D55 D54 D56 D73 1 -0.27680 -0.26896 -0.26272 -0.26014 0.16780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 121 120 119 118 117 RFO step: Lambda=-2.28352416D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.42381 0.01942 0.03637 0.01863 0.50177 Iteration 1 RMS(Cart)= 0.00011425 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 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00001 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54147 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54012 0.00000 0.00000 0.00001 0.00001 2.54013 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46222 0.00000 0.00000 0.00000 0.00001 2.46223 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 -0.00001 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88414 0.00000 0.00000 0.00001 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 -0.00001 2.90171 R24 2.84684 0.00000 0.00000 0.00001 0.00001 2.84685 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00001 0.00001 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 -0.00002 -0.00001 2.71256 R33 2.64609 0.00000 0.00000 0.00001 0.00001 2.64610 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 -0.00001 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 -0.00001 0.00000 2.64399 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 -0.00001 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 -0.00001 -0.00001 1.86061 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11300 0.00000 0.00000 -0.00001 -0.00001 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00001 2.25552 A6 1.78838 0.00000 0.00000 -0.00001 -0.00001 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 -0.00001 -0.00001 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 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 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86028 0.00000 0.00000 0.00000 0.00001 1.86029 A18 1.93134 0.00000 0.00000 0.00001 0.00002 1.93135 A19 1.91788 0.00000 0.00000 -0.00002 -0.00002 1.91786 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00001 0.00001 1.90810 A26 1.92755 0.00000 0.00000 -0.00001 -0.00002 1.92753 A27 1.94413 0.00000 0.00000 -0.00002 -0.00002 1.94411 A28 1.92664 0.00000 -0.00001 0.00001 0.00000 1.92665 A29 1.88489 0.00000 0.00000 0.00000 0.00001 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00001 1.88995 A33 1.92285 0.00000 0.00000 -0.00001 -0.00001 1.92284 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92878 0.00000 0.00000 0.00000 -0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89668 0.00000 0.00000 0.00001 0.00001 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10972 0.00000 0.00000 -0.00001 0.00000 2.10972 A44 2.24729 0.00000 0.00000 0.00001 0.00001 2.24730 A45 1.99294 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 -0.00001 -0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 -0.00001 0.00000 2.09957 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00001 2.07604 A74 2.13825 0.00000 0.00000 0.00000 -0.00001 2.13824 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11827 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08377 0.00000 0.00000 -0.00001 -0.00001 2.08376 A82 2.05169 0.00000 0.00000 0.00000 0.00001 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 A85 3.14189 0.00000 0.00000 -0.00001 -0.00001 3.14188 D1 0.00026 0.00000 0.00000 -0.00002 -0.00002 0.00024 D2 3.12759 0.00000 0.00001 -0.00004 -0.00003 3.12756 D3 0.00807 0.00000 0.00000 0.00002 0.00002 0.00808 D4 -3.11310 0.00000 0.00000 0.00003 0.00002 -3.11307 D5 1.26448 0.00000 -0.00001 0.00002 0.00001 1.26450 D6 -0.84895 0.00000 -0.00001 0.00002 0.00001 -0.84893 D7 -2.94999 0.00000 -0.00001 0.00004 0.00003 -2.94996 D8 0.00507 0.00000 0.00001 -0.00004 -0.00003 0.00504 D9 3.08666 0.00000 0.00001 -0.00002 -0.00002 3.08665 D10 -0.00607 0.00000 -0.00001 0.00003 0.00002 -0.00605 D11 -3.14015 0.00000 0.00000 0.00004 0.00004 -3.14011 D12 -3.08130 0.00000 -0.00001 0.00001 0.00001 -3.08130 D13 0.06781 0.00000 0.00000 0.00002 0.00002 0.06783 D14 -1.58264 0.00000 0.00002 0.00005 0.00007 -1.58257 D15 2.55892 0.00000 0.00002 0.00003 0.00005 2.55897 D16 0.51522 0.00000 0.00002 0.00003 0.00005 0.51527 D17 1.48595 0.00000 0.00002 0.00007 0.00009 1.48604 D18 -0.65567 0.00000 0.00002 0.00005 0.00007 -0.65560 D19 -2.69937 0.00000 0.00002 0.00005 0.00006 -2.69931 D20 -0.00262 0.00000 0.00000 0.00003 0.00003 -0.00259 D21 3.13199 0.00000 0.00000 0.00003 0.00003 3.13202 D22 -0.00085 0.00000 0.00000 -0.00002 -0.00002 -0.00086 D23 -3.13533 0.00000 0.00000 -0.00001 -0.00001 -3.13535 D24 0.00411 0.00000 0.00000 -0.00001 0.00000 0.00410 D25 3.13783 0.00000 0.00000 -0.00002 -0.00002 3.13781 D26 -0.00852 0.00000 0.00000 0.00002 0.00002 -0.00851 D27 -3.13581 0.00000 -0.00001 0.00004 0.00003 -3.13578 D28 0.01515 0.00000 0.00000 -0.00001 0.00000 0.01515 D29 -3.13631 0.00000 0.00001 -0.00003 -0.00002 -3.13634 D30 0.95267 0.00000 0.00002 0.00000 0.00002 0.95269 D31 3.07480 0.00000 0.00002 0.00000 0.00002 3.07483 D32 -1.09207 0.00000 0.00002 -0.00001 0.00001 -1.09206 D33 3.07677 0.00000 0.00002 0.00001 0.00003 3.07680 D34 -1.08428 0.00000 0.00002 0.00001 0.00003 -1.08425 D35 1.03203 0.00000 0.00002 0.00000 0.00002 1.03205 D36 -1.11127 0.00000 0.00002 0.00001 0.00003 -1.11124 D37 1.01087 0.00000 0.00002 0.00001 0.00003 1.01089 D38 3.12718 0.00000 0.00002 0.00000 0.00002 3.12720 D39 -1.04232 0.00000 -0.00001 -0.00003 -0.00004 -1.04236 D40 1.08947 0.00000 -0.00001 -0.00004 -0.00005 1.08942 D41 -3.13059 0.00000 -0.00001 -0.00003 -0.00003 -3.13063 D42 3.12830 0.00000 -0.00001 -0.00003 -0.00004 3.12826 D43 -1.02308 0.00000 -0.00001 -0.00004 -0.00005 -1.02314 D44 1.04004 0.00000 -0.00001 -0.00003 -0.00004 1.04000 D45 1.02374 0.00000 -0.00001 -0.00004 -0.00005 1.02369 D46 -3.12765 0.00000 -0.00001 -0.00005 -0.00006 -3.12771 D47 -1.06453 0.00000 -0.00001 -0.00003 -0.00004 -1.06457 D48 -0.02882 0.00000 0.00002 0.00003 0.00005 -0.02877 D49 -3.13851 0.00000 0.00002 0.00000 0.00002 -3.13850 D50 2.04341 0.00000 0.00002 0.00004 0.00007 2.04348 D51 -1.06628 0.00000 0.00002 0.00001 0.00003 -1.06625 D52 -2.13108 0.00000 0.00002 0.00004 0.00006 -2.13102 D53 1.04241 0.00000 0.00002 0.00001 0.00002 1.04244 D54 1.00711 0.00000 -0.00004 -0.00014 -0.00018 1.00693 D55 3.10358 0.00000 -0.00004 -0.00014 -0.00018 3.10340 D56 -1.08910 0.00000 -0.00004 -0.00014 -0.00018 -1.08928 D57 -1.13149 0.00000 -0.00003 -0.00014 -0.00017 -1.13167 D58 0.96497 0.00000 -0.00003 -0.00014 -0.00017 0.96480 D59 3.05548 0.00000 -0.00003 -0.00014 -0.00017 3.05531 D60 3.08508 0.00000 -0.00004 -0.00014 -0.00018 3.08489 D61 -1.10165 0.00000 -0.00004 -0.00015 -0.00018 -1.10183 D62 0.98886 0.00000 -0.00004 -0.00014 -0.00019 0.98868 D63 2.36973 0.00000 -0.00001 0.00005 0.00004 2.36977 D64 -0.78748 0.00000 -0.00001 0.00003 0.00002 -0.78746 D65 -1.76451 0.00000 -0.00002 0.00004 0.00002 -1.76449 D66 1.36147 0.00000 -0.00001 0.00001 0.00000 1.36147 D67 0.30970 0.00000 -0.00002 0.00004 0.00002 0.30972 D68 -2.84751 0.00000 -0.00001 0.00002 0.00001 -2.84750 D69 -0.01465 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13765 0.00000 -0.00001 0.00002 0.00001 3.13766 D71 3.10445 0.00000 0.00000 -0.00002 -0.00002 3.10443 D72 -0.02643 0.00000 0.00000 0.00001 0.00001 -0.02642 D73 2.83204 0.00000 -0.00003 0.00008 0.00005 2.83209 D74 -0.30735 0.00000 -0.00002 0.00007 0.00005 -0.30729 D75 -0.32075 0.00000 -0.00002 0.00005 0.00002 -0.32073 D76 2.82304 0.00000 -0.00001 0.00004 0.00003 2.82307 D77 3.13258 0.00000 0.00001 -0.00002 -0.00001 3.13256 D78 -0.02754 0.00000 0.00000 -0.00001 -0.00001 -0.02755 D79 -0.01120 0.00000 0.00000 -0.00002 -0.00002 -0.01122 D80 3.11187 0.00000 -0.00001 -0.00001 -0.00001 3.11185 D81 -3.13621 0.00000 -0.00001 0.00001 0.00000 -3.13622 D82 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00114 D83 0.00754 0.00000 0.00000 0.00001 0.00000 0.00754 D84 -3.14058 0.00000 0.00001 0.00001 0.00001 -3.14057 D85 0.00728 0.00000 0.00000 0.00001 0.00002 0.00729 D86 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D87 -3.11604 0.00000 0.00001 0.00000 0.00001 -3.11603 D88 0.01590 0.00000 0.00000 -0.00001 0.00000 0.01589 D89 3.13797 0.00000 0.00000 0.00001 0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00601 0.00000 0.00001 0.00002 0.00002 0.00604 D92 -3.13156 0.00000 0.00000 0.00001 0.00002 -3.13154 D93 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D94 0.00319 0.00000 -0.00001 -0.00001 -0.00001 0.00317 D95 -0.00401 0.00000 0.00000 -0.00001 -0.00001 -0.00403 D96 3.14075 0.00000 -0.00001 0.00000 -0.00001 3.14075 D97 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13506 0.00000 0.00000 0.00001 0.00000 -3.13506 D99 3.13839 0.00000 0.00001 0.00000 0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10964 0.00000 -0.00001 -0.00002 -0.00002 -3.10967 D102 0.02722 0.00000 0.00000 -0.00002 -0.00002 0.02720 D103 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D104 3.13862 0.00000 0.00000 0.00001 0.00002 3.13864 D105 -0.02215 0.00000 0.00000 0.00002 0.00002 -0.02213 D106 3.10871 0.00000 0.00001 0.00001 0.00002 3.10873 D107 -3.13279 0.00000 0.00000 -0.00001 -0.00002 -3.13281 D108 -0.00194 0.00000 0.00000 -0.00002 -0.00002 -0.00195 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13726 0.00000 0.00000 0.00000 -0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D114 0.00063 0.00000 0.00000 -0.00001 -0.00001 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13175 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00874 0.00000 0.00000 0.00000 0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000513 0.000006 NO RMS Displacement 0.000114 0.000004 NO Predicted change in Energy=-2.603288D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927686 6.677307 2 9 0 -2.006954 10.812365 2.835599 3 9 0 2.412063 9.469177 -0.000082 4 8 0 1.072996 8.393513 4.471336 5 7 0 1.117254 11.169843 5.084372 6 7 0 2.151830 10.906691 5.914595 7 7 0 2.699591 12.551027 4.462219 8 7 0 -0.511370 7.358292 6.486308 9 7 0 3.789775 4.281663 11.978488 10 6 0 3.071542 11.759473 5.502970 11 6 0 1.463978 12.145498 4.227230 12 6 0 -0.104878 10.396270 5.145310 13 6 0 -0.064467 9.169101 4.193485 14 6 0 -1.365194 8.319553 4.372243 15 6 0 -1.373790 7.104351 3.433615 16 6 0 -1.499383 7.859403 5.800444 17 6 0 -2.209277 7.235608 8.040579 18 6 0 -0.890944 7.007125 7.765380 19 6 0 2.997813 4.744068 11.268378 20 6 0 0.109682 6.428961 8.681427 21 6 0 -0.108480 6.398223 10.064239 22 6 0 0.832730 5.843320 10.916353 23 6 0 2.017490 5.316058 10.389605 24 6 0 2.251352 5.349039 9.010541 25 6 0 1.300677 5.902754 8.167366 26 6 0 0.062494 9.652377 2.751377 27 6 0 1.188005 9.325365 1.997172 28 6 0 1.313291 9.799497 0.701572 29 6 0 0.352992 10.600070 0.105758 30 6 0 -0.775539 10.932454 0.846796 31 6 0 -0.899214 10.457710 2.141258 32 1 0 4.042661 11.816780 5.973981 33 1 0 0.794432 12.524936 3.468833 34 1 0 0.904587 7.946554 5.320498 35 1 0 -2.219785 8.957159 4.135934 36 1 0 -2.757820 7.021914 8.945765 37 1 0 -1.011717 6.825204 10.485863 38 1 0 0.658072 5.824991 11.985892 39 1 0 3.170124 4.940678 8.605431 40 1 0 1.475566 5.924588 7.098227 41 1 0 1.961295 8.705339 2.430213 42 1 0 0.485495 10.953537 -0.909497 43 1 0 -1.558849 11.555717 0.432439 44 1 0 -0.946217 11.045279 4.900701 45 1 0 -0.210257 10.061600 6.177626 46 1 0 -0.494559 6.482483 3.614655 47 1 0 -2.270344 6.502948 3.600119 48 1 0 -1.365201 7.426761 2.390041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904305 0.000000 3 F 8.727971 5.419683 0.000000 4 O 4.649184 4.244122 4.789961 0.000000 5 N 5.471973 3.865934 5.515475 2.843550 0.000000 6 N 5.993711 5.175384 6.092419 3.092401 1.352356 7 N 7.660711 5.274505 5.430709 4.464394 2.190556 8 N 2.553181 5.243574 7.421291 2.764420 4.375587 9 N 9.348841 12.642965 13.126102 8.980286 10.105357 10 C 7.269061 5.814035 5.996995 4.048227 2.083778 11 C 6.607320 3.970044 5.092321 3.780191 1.344177 12 C 4.096542 3.020892 5.802548 2.419228 1.447666 13 C 4.035625 2.883995 4.879473 1.404479 2.488596 14 C 2.848919 2.997873 5.891226 2.441324 3.846275 15 C 3.717657 3.808922 5.631639 2.953907 5.045644 16 C 1.733257 4.215201 7.178920 2.944306 4.280019 17 C 1.718012 6.318697 9.539279 4.985334 5.939964 18 C 2.539607 6.326774 8.790561 4.077972 5.343115 19 C 8.191589 11.531855 12.233068 7.951299 9.114221 20 C 3.986070 7.607107 9.482218 4.744713 6.035724 21 C 4.704308 8.679982 10.820095 6.054555 7.004988 22 C 6.078620 9.902212 11.610757 6.935378 7.903468 23 C 6.760612 10.171948 11.195967 6.737114 7.951272 24 C 6.292511 9.279601 9.909222 5.591219 7.112154 25 C 4.975492 7.966960 8.981190 4.462775 6.105795 26 C 5.265262 2.373874 3.622785 2.358837 2.976254 27 C 6.429403 3.622415 2.346919 2.646329 3.596930 28 C 7.599767 4.074801 1.344890 4.030589 4.596217 29 C 7.843594 3.614754 2.351573 4.944246 5.069056 30 C 6.923889 2.342252 3.608212 4.795893 4.647157 31 C 5.600029 1.354614 4.065353 3.685076 3.638021 32 H 8.069634 6.888841 6.622652 4.774475 3.125370 33 H 6.765573 3.343897 4.897731 4.260429 2.133179 34 H 4.126957 4.781701 5.735804 0.974275 3.238916 35 H 2.848880 2.275512 6.230795 3.357469 4.114770 36 H 2.453893 7.229484 10.618144 6.047889 6.865266 37 H 4.432346 8.684151 11.343188 6.555926 7.251518 38 H 6.777321 10.756585 12.649907 7.952234 8.741240 39 H 7.114976 9.724700 9.753810 5.780204 7.444100 40 H 4.914963 7.361271 7.989189 3.627425 5.629982 41 H 6.571659 4.511197 2.587079 2.247775 3.718971 42 H 8.877763 4.500886 2.596541 5.987674 6.030951 43 H 7.363255 2.555102 4.506537 5.765312 5.380604 44 H 4.130941 2.333250 6.146529 3.360571 2.075371 45 H 3.542094 3.867933 6.737329 2.709368 2.045897 46 H 4.208350 4.652112 5.516804 2.615945 5.170044 47 H 3.467141 4.384625 6.609455 3.938424 5.954724 48 H 4.613135 3.474577 4.914456 3.348314 5.237620 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473324 6.432085 0.000000 9 N 9.129330 11.227876 7.624273 0.000000 10 C 1.320053 1.359437 5.759740 9.917955 0.000000 11 C 2.203403 1.321520 5.650024 11.284114 2.088250 12 C 2.438250 3.602033 3.345568 9.962383 3.475038 13 C 3.300517 4.376033 2.955637 9.967372 4.273094 14 C 4.630507 5.868216 2.474330 10.036594 5.726798 15 C 5.748308 6.878716 3.182325 10.375203 6.761166 16 C 4.757137 6.436891 1.302954 8.885023 6.016011 17 C 6.084071 8.071885 2.305145 7.760254 7.402152 18 C 5.281145 7.384962 1.379644 6.862037 6.588217 19 C 8.207107 10.361532 6.482031 1.159861 9.080819 20 C 5.645865 7.873312 2.463312 5.387448 6.876740 21 C 6.531067 8.782078 3.726344 4.831207 7.724035 22 C 7.238463 9.493912 4.871041 3.508706 8.325735 23 C 7.162328 9.377843 5.079525 2.595288 8.155233 24 C 6.362569 8.529759 4.247526 3.509238 7.353192 25 C 5.553272 7.738515 2.868460 4.831997 6.673540 26 C 3.993067 4.275914 4.420617 11.308262 4.589716 27 C 4.333100 4.332003 5.187446 11.481934 4.665106 28 C 5.394872 4.861606 6.538505 12.796418 5.475982 29 C 6.088713 5.318977 7.208860 13.881479 6.153424 30 C 5.852584 5.269496 6.681955 13.747352 6.096224 31 C 4.873246 4.766575 5.351287 12.526024 5.363078 32 H 2.099293 2.151367 6.393731 9.638260 1.080837 33 H 3.231563 2.148750 6.124090 12.220387 3.147837 34 H 3.266647 5.015961 1.926162 8.129241 4.389458 35 H 5.106401 6.101034 3.316522 10.930724 6.141652 36 H 6.955872 8.969761 3.347927 7.718639 8.263096 37 H 6.896598 9.101821 4.065829 5.634878 8.114754 38 H 8.057024 10.296263 5.827866 3.491343 9.114340 39 H 6.623506 8.677847 4.887631 3.492247 7.492059 40 H 5.165237 7.235777 2.525444 5.645504 6.256026 41 H 4.125915 4.411740 4.937663 10.680909 4.472384 42 H 7.024749 6.025739 8.283566 14.883962 6.961100 43 H 6.651647 5.946770 7.440761 14.657111 6.869666 44 H 3.262681 3.968811 4.036969 10.875256 4.124947 45 H 2.522464 4.196080 2.737485 9.113612 3.756080 46 H 5.645061 6.910007 3.002285 9.651571 6.642999 47 H 6.656229 7.875452 3.486502 10.576210 7.732247 48 H 6.074694 6.861091 4.184868 11.331538 6.938834 11 12 13 14 15 11 C 0.000000 12 C 2.522693 0.000000 13 C 3.346075 1.553559 0.000000 14 C 4.760578 2.549271 1.563834 0.000000 15 C 5.839170 3.921322 2.560258 1.535517 0.000000 16 C 5.443080 2.968087 2.521231 1.506487 2.487520 17 C 7.220903 4.775025 4.810273 3.917154 4.683949 18 C 6.668361 4.355338 4.256246 3.668890 4.359677 19 C 10.330130 8.891909 8.888902 8.909354 9.277142 20 C 7.372433 5.318806 5.261208 4.931395 5.495122 21 C 8.341131 6.338790 6.491953 6.137561 6.787106 22 C 9.211964 7.410358 7.553988 7.334028 7.902550 23 C 9.215340 7.603659 7.587646 7.528092 7.942579 24 C 8.348166 6.779850 6.569620 6.589170 6.879308 25 C 7.383982 5.594649 5.322065 5.229794 5.568214 26 C 3.218378 2.512430 1.526221 2.538094 3.003463 27 C 3.605894 3.567794 2.533159 3.629248 3.682263 28 C 4.237534 4.702569 3.806452 4.778948 4.684898 29 C 4.539733 5.064412 4.351030 5.133792 5.126056 30 C 4.232522 4.383435 3.849074 4.427610 4.658745 31 C 3.575554 3.107905 2.562997 3.125084 3.624972 32 H 3.131900 4.461684 5.200853 6.636344 7.615667 33 H 1.080477 2.854917 3.538990 4.813043 5.838250 34 H 4.374847 2.655338 1.924538 2.488015 3.075815 35 H 4.872776 2.750039 2.166478 1.092112 2.154496 36 H 8.144892 5.733048 5.869303 4.953824 5.683849 37 H 8.579340 6.488172 6.781235 6.303520 7.067052 38 H 10.039678 8.262702 8.510390 8.263419 8.882942 39 H 8.601686 7.243035 6.914290 7.064402 7.216392 40 H 6.851458 5.129096 4.619101 4.608336 4.789578 41 H 3.912964 3.807896 2.725420 3.871155 3.833114 42 H 5.363224 6.108991 5.433885 6.185443 6.093914 43 H 4.887306 5.066507 4.698359 5.102187 5.371774 44 H 2.733694 1.090366 2.190361 2.807916 4.226828 45 H 3.309039 1.090314 2.180509 2.761885 4.198657 46 H 6.023359 4.220484 2.781715 2.169509 1.092036 47 H 6.795351 4.715381 3.510890 2.171526 1.092346 48 H 5.800517 4.242394 2.824902 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226555 1.365994 0.000000 19 C 7.734881 6.613641 5.702180 0.000000 20 C 3.596569 2.537505 1.474675 4.227586 0.000000 21 C 4.716949 3.034759 2.503551 3.719574 1.400253 22 C 5.972928 4.411615 3.775464 2.453540 2.420882 23 C 6.316438 5.202706 4.266761 1.435426 2.792160 24 C 5.538471 4.939350 3.764797 2.453777 2.421012 25 C 4.155855 3.756640 2.486851 3.720094 1.399865 26 C 3.866655 6.243186 5.748619 10.258991 6.749676 27 C 4.882210 7.240951 6.555035 10.498521 7.364183 28 C 6.137882 8.534813 7.909069 11.834372 8.745700 29 C 6.585742 8.991452 8.551400 12.879904 9.539363 30 C 5.874200 8.214182 7.955396 12.694238 9.080006 31 C 4.527808 6.848371 6.598284 11.451500 7.747418 32 H 6.812136 8.021514 7.119154 8.896381 7.199110 33 H 5.697823 7.609212 7.193541 11.235199 8.049902 34 H 2.452960 4.195286 3.175516 7.072113 3.772373 35 H 2.120057 4.267329 4.329126 9.790057 5.699097 36 H 3.489713 1.079781 2.208791 6.611386 2.940074 37 H 4.822918 2.753542 2.729232 4.584734 2.161142 38 H 6.859534 5.077108 4.648614 2.675371 3.403675 39 H 6.179902 5.875688 4.633374 2.675749 3.403978 40 H 3.778633 4.023041 2.686512 4.593585 2.150942 41 H 4.904116 7.143527 6.283566 9.740595 6.905653 42 H 7.650929 10.059257 9.629239 13.898557 10.611260 43 H 6.517803 8.773265 8.654929 13.585996 9.854614 44 H 3.356388 5.095856 4.951376 9.788153 6.059637 45 H 2.579492 3.931018 3.509147 8.030169 4.423510 46 H 2.771868 4.805856 4.202485 8.590589 5.102954 47 H 2.697366 4.500911 4.416598 9.468334 5.611567 48 H 3.440353 5.716430 5.412512 10.249761 6.538533 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407631 1.399687 0.000000 24 C 2.789242 2.426710 1.399142 0.000000 25 C 2.414402 2.789163 2.407566 1.386119 0.000000 26 C 8.006042 9.042622 8.998233 7.904869 6.702665 27 C 8.679090 9.581370 9.337854 8.131987 7.056788 28 C 10.062288 10.964672 10.698369 9.472354 8.421571 29 C 10.818494 11.820566 11.681132 10.510578 9.378295 30 C 10.293954 11.396570 11.419725 10.343274 9.121365 31 C 8.937467 10.064518 10.147855 9.122041 7.867727 32 H 7.957572 8.391241 8.115321 7.366217 6.877872 33 H 9.047167 10.005549 10.067813 9.182953 8.135465 34 H 5.091827 5.978490 5.818410 4.709275 3.526849 35 H 6.793421 8.061509 8.385733 7.534679 6.162426 36 H 2.942614 4.261966 5.272400 5.281526 4.281334 37 H 1.084397 2.133402 3.385688 3.873404 3.401985 38 H 2.146846 1.083861 2.157582 3.408487 3.872999 39 H 3.873215 3.408597 2.157024 1.083981 2.147632 40 H 3.395697 3.872715 3.390746 2.142439 1.083569 41 H 8.239242 9.026593 8.651144 7.392537 6.419177 42 H 11.896494 12.887421 12.719979 11.529779 10.419423 43 H 11.021564 12.176353 12.282861 11.252747 9.998099 44 H 6.997075 8.149424 8.469687 7.717667 6.493474 45 H 5.341952 6.429405 6.724863 6.024380 4.851596 46 H 6.461678 7.448826 7.319213 6.159570 4.928096 47 H 6.816852 7.974425 8.117349 7.144922 5.828565 48 H 7.844141 8.946294 8.938159 7.824794 6.542705 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405793 1.385308 0.000000 29 C 2.825210 2.428902 1.384950 0.000000 30 C 2.443015 2.785966 2.380734 1.390395 0.000000 31 C 1.394879 2.378959 2.720500 2.394065 1.384308 32 H 5.559816 5.492834 6.270342 7.037761 7.091199 33 H 3.049930 3.543718 3.918542 3.900032 3.446140 34 H 3.196770 3.609147 4.993488 5.876982 5.634930 35 H 2.758463 4.040161 4.998700 5.055754 4.099520 36 H 7.296845 8.316151 9.604980 10.031255 9.209509 37 H 8.304764 9.118522 10.487346 11.129179 10.480310 38 H 10.013983 10.597545 11.981731 12.807499 12.337783 39 H 8.131877 8.174555 9.461867 10.592893 10.567216 40 H 5.898160 6.137486 7.480538 8.486161 8.320252 41 H 2.146036 1.081635 2.145994 3.402901 3.867494 42 H 3.908190 3.404877 2.147696 1.083162 2.162225 43 H 3.410121 3.868858 3.377267 2.162202 1.083385 44 H 2.752684 3.992930 4.928492 4.987748 4.059065 45 H 3.461363 4.469158 5.690085 6.121665 5.430992 46 H 3.332234 3.678213 4.770425 5.475877 5.248070 47 H 4.010162 4.742958 5.666679 5.989896 5.425473 48 H 2.668753 3.205917 3.956656 4.270834 3.875460 31 32 33 34 35 31 C 0.000000 32 H 6.399920 0.000000 33 H 2.984010 4.162721 0.000000 34 H 4.434768 5.025256 4.939876 0.000000 35 H 2.823879 7.125593 4.718003 3.490876 0.000000 36 H 7.846045 8.835654 8.538063 5.235527 5.212402 37 H 9.101658 8.415441 9.218884 5.622333 6.806340 38 H 10.991089 9.137836 10.837349 6.999233 8.928291 39 H 9.422456 7.413948 9.463060 4.995871 8.072152 40 H 7.124627 6.524710 7.563136 2.752214 5.623814 41 H 3.367018 5.154750 4.126696 3.169564 4.522645 42 H 3.386794 7.796210 4.662029 6.930399 6.063038 43 H 2.135603 7.883765 3.961944 6.556500 4.572222 44 H 2.821697 5.161012 2.696198 3.633704 2.562634 45 H 4.113858 4.605371 3.796707 2.539874 3.070260 46 H 4.258764 7.389690 6.180129 2.647832 3.061398 47 H 4.432653 8.586389 6.758285 3.888945 2.512529 48 H 3.076636 7.833382 5.640850 3.742954 2.473979 36 37 38 39 40 36 H 0.000000 37 H 2.336552 0.000000 38 H 4.726872 2.457378 0.000000 39 H 6.291891 4.957343 4.303479 0.000000 40 H 4.747534 4.298111 4.956559 2.472098 0.000000 41 H 8.219269 8.790176 10.065078 7.332616 5.455169 42 H 11.095177 12.212248 13.878862 11.571325 9.507587 43 H 9.719548 11.124227 13.085802 11.529081 9.238507 44 H 5.985977 7.000525 8.945674 8.242296 6.075823 45 H 4.836565 5.447706 7.241464 6.598867 4.561181 46 H 5.816706 6.899159 8.475757 6.380823 4.040781 47 H 5.392856 7.007244 8.908223 7.555960 5.157820 48 H 6.714224 8.125832 9.936783 8.085843 5.700307 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950471 2.518483 0.000000 44 H 4.475741 5.984699 4.538857 0.000000 45 H 4.538522 7.176833 6.087549 1.771948 0.000000 46 H 3.517842 6.435743 6.082509 4.762039 4.411317 47 H 4.911820 6.909343 6.005905 4.906893 4.852989 48 H 3.563980 5.172057 4.573618 4.424097 4.756266 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774644 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319083 0.0729722 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4696424349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4271864012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000132 -0.000025 0.000029 Rot= 1.000000 0.000001 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2802 2683. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000153 0.000000658 0.000001473 2 9 0.000000018 0.000002369 0.000000908 3 9 -0.000000515 -0.000000524 -0.000001631 4 8 -0.000002492 -0.000000377 0.000001427 5 7 -0.000004371 0.000002710 0.000000835 6 7 0.000002675 -0.000003056 -0.000005031 7 7 0.000002711 0.000001332 -0.000001832 8 7 -0.000000371 0.000001013 -0.000003644 9 7 -0.000002654 -0.000002141 -0.000003155 10 6 0.000004547 -0.000000691 0.000001963 11 6 0.000002722 -0.000006059 0.000002407 12 6 0.000002641 -0.000003633 0.000000048 13 6 -0.000002037 0.000003842 -0.000000420 14 6 -0.000001025 0.000000836 0.000001901 15 6 -0.000000105 0.000000111 0.000001635 16 6 0.000000545 0.000003420 -0.000001520 17 6 -0.000000859 0.000002991 -0.000001486 18 6 -0.000001637 -0.000002016 0.000004828 19 6 0.000007561 -0.000005549 0.000003557 20 6 0.000001688 -0.000000375 0.000001692 21 6 0.000001180 -0.000001182 -0.000002485 22 6 -0.000003028 0.000001770 -0.000000568 23 6 -0.000001520 -0.000001194 -0.000002495 24 6 -0.000001058 -0.000002300 -0.000004646 25 6 -0.000001514 -0.000000147 -0.000000199 26 6 0.000001906 -0.000001609 0.000003000 27 6 -0.000000034 0.000000417 0.000000018 28 6 -0.000004049 0.000000901 0.000001056 29 6 0.000000351 -0.000000156 0.000000374 30 6 0.000000646 0.000001449 -0.000001587 31 6 -0.000001501 0.000003273 0.000002738 32 1 0.000003026 -0.000001344 -0.000000551 33 1 0.000002060 -0.000001049 0.000000298 34 1 0.000001064 -0.000000026 -0.000001085 35 1 0.000000093 0.000001455 0.000001707 36 1 0.000001988 0.000002180 0.000000060 37 1 0.000001117 0.000000054 0.000000437 38 1 0.000000900 -0.000001489 -0.000000149 39 1 -0.000000337 -0.000002589 -0.000001239 40 1 -0.000001397 -0.000001196 -0.000000316 41 1 -0.000001065 -0.000000451 -0.000000785 42 1 -0.000001127 0.000000730 0.000000477 43 1 -0.000000539 0.000002116 0.000001269 44 1 0.000001021 0.000001087 -0.000000392 45 1 0.000001191 0.000000934 0.000000821 46 1 -0.000004025 0.000001135 -0.000000651 47 1 -0.000003070 0.000000984 0.000000404 48 1 -0.000001471 0.000001387 0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007561 RMS 0.000002112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006728 RMS 0.000001185 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 DE= 8.26D-10 DEPred=-2.60D-10 R=-3.17D+00 Trust test=-3.17D+00 RLast= 6.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00222 0.00336 0.00381 0.00472 Eigenvalues --- 0.00800 0.00873 0.00935 0.01401 0.01471 Eigenvalues --- 0.01645 0.01705 0.01879 0.01921 0.01945 Eigenvalues --- 0.02036 0.02079 0.02117 0.02131 0.02171 Eigenvalues --- 0.02186 0.02207 0.02235 0.02241 0.02278 Eigenvalues --- 0.02296 0.02327 0.02342 0.02497 0.02614 Eigenvalues --- 0.02693 0.03186 0.03292 0.04368 0.04771 Eigenvalues --- 0.04817 0.05020 0.05262 0.05421 0.05491 Eigenvalues --- 0.05561 0.05892 0.06170 0.06271 0.07001 Eigenvalues --- 0.07616 0.07753 0.08693 0.09030 0.11931 Eigenvalues --- 0.11976 0.12938 0.14367 0.14487 0.14954 Eigenvalues --- 0.15032 0.15401 0.15734 0.15872 0.15966 Eigenvalues --- 0.15969 0.16002 0.16154 0.16272 0.16599 Eigenvalues --- 0.17320 0.18004 0.18860 0.19809 0.20693 Eigenvalues --- 0.21292 0.21923 0.22033 0.22328 0.22472 Eigenvalues --- 0.22900 0.23400 0.23596 0.23701 0.24482 Eigenvalues --- 0.24701 0.24925 0.25366 0.26477 0.27768 Eigenvalues --- 0.27871 0.28418 0.29969 0.30254 0.31659 Eigenvalues --- 0.32247 0.33424 0.34183 0.34396 0.34454 Eigenvalues --- 0.34620 0.34746 0.34898 0.35233 0.35409 Eigenvalues --- 0.35528 0.35576 0.35587 0.35626 0.35667 Eigenvalues --- 0.35725 0.36027 0.36442 0.37002 0.37246 Eigenvalues --- 0.37700 0.38730 0.39560 0.40746 0.41612 Eigenvalues --- 0.42490 0.42890 0.43435 0.43587 0.44806 Eigenvalues --- 0.45779 0.46310 0.46781 0.47307 0.47594 Eigenvalues --- 0.48120 0.48803 0.49117 0.49581 0.50890 Eigenvalues --- 0.51171 0.52919 0.53569 0.55089 0.59674 Eigenvalues --- 0.61650 0.65687 1.26710 Eigenvalue 1 is 9.41D-07 Eigenvector: D65 D63 D67 D62 D60 1 0.29798 0.28525 0.27251 0.22098 0.21863 D61 D66 D56 D73 D54 1 0.21795 0.21132 0.20516 0.20388 0.20281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 122 121 120 119 118 RFO step: Lambda=-7.19981557D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06759 0.52905 0.02393 0.08573 0.29370 Iteration 1 RMS(Cart)= 0.00132444 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000124 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 3.27538 0.00000 0.00000 -0.00005 -0.00005 3.27533 R2 3.24657 0.00000 0.00000 -0.00004 -0.00004 3.24653 R3 2.55985 0.00000 0.00000 -0.00002 -0.00002 2.55983 R4 2.54147 0.00000 0.00000 0.00001 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00002 0.00001 2.65409 R6 1.84111 0.00000 0.00000 0.00002 0.00002 1.84113 R7 2.55558 0.00000 0.00000 -0.00002 -0.00002 2.55556 R8 2.54013 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00004 0.00003 2.73572 R10 2.49454 0.00000 0.00000 -0.00001 -0.00001 2.49453 R11 2.56896 0.00000 0.00000 -0.00003 -0.00003 2.56893 R12 2.49731 0.00000 0.00000 0.00004 0.00005 2.49736 R13 2.46223 0.00000 0.00000 0.00003 0.00003 2.46226 R14 2.60715 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00001 0.00001 2.19183 R16 2.04249 0.00000 0.00000 -0.00001 -0.00001 2.04248 R17 2.04181 0.00000 0.00000 0.00002 0.00002 2.04183 R18 2.93580 0.00000 -0.00001 0.00006 0.00005 2.93585 R19 2.06049 0.00000 0.00001 0.00000 0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00001 0.00001 2.06041 R21 2.95522 0.00000 0.00001 -0.00002 -0.00001 2.95521 R22 2.88414 0.00000 -0.00001 -0.00001 -0.00003 2.88411 R23 2.90171 0.00000 0.00000 -0.00008 -0.00008 2.90163 R24 2.84685 0.00000 -0.00001 -0.00002 -0.00003 2.84682 R25 2.06379 0.00000 0.00000 0.00001 0.00000 2.06380 R26 2.06365 0.00000 -0.00001 0.00001 0.00000 2.06365 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58136 0.00000 0.00000 0.00002 0.00002 2.58138 R30 2.04049 0.00000 0.00000 0.00001 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00003 0.00003 2.78676 R32 2.71256 0.00001 0.00000 -0.00005 -0.00004 2.71252 R33 2.64610 0.00000 0.00000 -0.00001 -0.00001 2.64608 R34 2.64536 0.00000 0.00000 -0.00001 -0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00002 0.00002 2.61842 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64502 0.00000 0.00000 -0.00006 -0.00006 2.64497 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00000 -0.00005 -0.00005 2.64395 R40 2.61939 0.00000 0.00000 0.00002 0.00002 2.61941 R41 2.04843 0.00000 0.00000 -0.00002 -0.00002 2.04841 R42 2.04765 0.00000 0.00000 0.00002 0.00002 2.04767 R43 2.63380 0.00000 -0.00001 0.00002 0.00002 2.63382 R44 2.63594 0.00000 0.00000 -0.00003 -0.00003 2.63591 R45 2.61785 0.00000 0.00000 -0.00001 -0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61718 0.00000 0.00000 -0.00001 -0.00001 2.61717 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 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 -0.00001 -0.00001 2.04729 A1 1.56333 0.00000 0.00000 0.00001 0.00001 1.56334 A2 1.86061 0.00000 0.00003 0.00009 0.00012 1.86072 A3 1.91280 0.00000 -0.00001 0.00002 0.00000 1.91281 A4 2.11299 0.00000 0.00001 -0.00002 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78837 0.00000 0.00001 0.00002 0.00003 1.78840 A7 1.78572 0.00000 0.00000 0.00003 0.00003 1.78575 A8 1.95766 0.00000 0.00000 -0.00006 -0.00006 1.95760 A9 2.00893 0.00000 -0.00001 -0.00002 -0.00003 2.00891 A10 2.12276 0.00000 0.00001 0.00001 0.00002 2.12278 A11 2.15147 0.00000 0.00000 0.00001 0.00001 2.15148 A12 1.92893 0.00000 0.00001 -0.00005 -0.00003 1.92889 A13 2.14437 0.00000 -0.00001 -0.00002 -0.00003 2.14435 A14 2.20986 0.00000 0.00000 0.00006 0.00006 2.20992 A15 1.95449 0.00000 0.00001 0.00000 0.00001 1.95450 A16 1.90064 0.00000 -0.00001 -0.00002 -0.00003 1.90061 A17 1.86029 0.00000 0.00000 -0.00005 -0.00005 1.86025 A18 1.93135 0.00000 -0.00002 0.00008 0.00006 1.93141 A19 1.91786 0.00000 0.00001 -0.00005 -0.00004 1.91782 A20 1.89708 0.00000 0.00000 0.00003 0.00004 1.89712 A21 1.91353 0.00000 0.00000 -0.00006 -0.00006 1.91348 A22 1.92945 0.00000 0.00001 -0.00001 0.00000 1.92945 A23 1.86964 0.00000 -0.00002 0.00003 0.00002 1.86966 A24 1.91500 0.00000 0.00001 -0.00003 -0.00002 1.91498 A25 1.90810 0.00000 -0.00002 0.00005 0.00004 1.90814 A26 1.92753 0.00000 0.00001 0.00002 0.00003 1.92756 A27 1.94411 0.00000 0.00002 -0.00008 -0.00006 1.94405 A28 1.92665 0.00000 -0.00001 -0.00007 -0.00009 1.92656 A29 1.88490 0.00000 0.00000 -0.00004 -0.00005 1.88485 A30 1.91483 0.00000 0.00000 0.00013 0.00013 1.91495 A31 1.90222 0.00000 0.00000 0.00003 0.00003 1.90225 A32 1.88995 0.00000 0.00000 0.00004 0.00004 1.88999 A33 1.92284 0.00000 0.00001 0.00000 0.00001 1.92285 A34 1.92531 0.00000 0.00000 -0.00001 -0.00001 1.92530 A35 1.92877 0.00000 0.00000 -0.00005 -0.00005 1.92872 A36 1.89867 0.00000 0.00000 0.00001 0.00001 1.89867 A37 1.89668 0.00000 0.00000 0.00004 0.00003 1.89672 A38 1.89083 0.00000 0.00000 0.00001 0.00001 1.89084 A39 1.98477 0.00000 0.00000 0.00004 0.00004 1.98481 A40 2.14639 0.00000 0.00000 -0.00002 -0.00002 2.14637 A41 2.15192 0.00000 0.00000 -0.00001 -0.00001 2.15191 A42 1.92594 0.00000 0.00000 -0.00002 -0.00001 1.92593 A43 2.10972 0.00000 0.00001 0.00003 0.00003 2.10975 A44 2.24730 0.00000 -0.00001 -0.00001 -0.00002 2.24729 A45 1.99295 0.00000 0.00000 0.00003 0.00003 1.99298 A46 2.08175 0.00000 0.00000 -0.00001 -0.00002 2.08174 A47 2.20843 0.00000 0.00000 -0.00002 -0.00001 2.20842 A48 2.11336 0.00000 0.00000 -0.00002 -0.00002 2.11335 A49 2.09043 0.00000 0.00000 0.00001 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00001 0.00001 2.07940 A51 2.10630 0.00000 0.00000 -0.00002 -0.00002 2.10628 A52 2.10029 0.00000 0.00000 -0.00002 -0.00003 2.10026 A53 2.07645 0.00000 0.00000 0.00004 0.00004 2.07649 A54 2.08794 0.00000 0.00000 0.00001 0.00001 2.08794 A55 2.09921 0.00000 0.00000 -0.00002 -0.00002 2.09919 A56 2.09600 0.00000 0.00000 0.00001 0.00001 2.09601 A57 2.09185 0.00000 0.00000 -0.00008 -0.00008 2.09177 A58 2.09285 0.00000 0.00000 0.00005 0.00006 2.09290 A59 2.09848 0.00000 0.00000 0.00002 0.00002 2.09850 A60 2.08788 0.00000 0.00000 -0.00001 -0.00001 2.08787 A61 2.09573 0.00000 0.00000 0.00003 0.00002 2.09575 A62 2.09957 0.00000 0.00000 -0.00002 -0.00002 2.09956 A63 2.10633 0.00000 0.00000 -0.00001 -0.00001 2.10632 A64 2.08527 0.00000 0.00000 -0.00003 -0.00003 2.08523 A65 2.09157 0.00000 0.00000 0.00004 0.00005 2.09161 A66 2.09924 0.00000 0.00000 -0.00002 -0.00003 2.09922 A67 2.13976 0.00000 0.00000 0.00002 0.00003 2.13978 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00001 0.00001 2.09304 A70 2.08884 0.00000 0.00000 0.00003 0.00003 2.08887 A71 2.10130 0.00000 0.00000 -0.00004 -0.00004 2.10126 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00002 0.00002 2.07606 A74 2.13824 0.00000 0.00000 -0.00001 -0.00001 2.13823 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00001 0.00001 2.10256 A77 2.11863 0.00000 0.00000 -0.00001 -0.00001 2.11861 A78 2.08163 0.00000 0.00000 0.00001 0.00001 2.08165 A79 2.11827 0.00000 0.00000 -0.00004 -0.00004 2.11824 A80 2.08328 0.00000 0.00000 0.00002 0.00002 2.08330 A81 2.08376 0.00000 0.00001 0.00000 0.00001 2.08377 A82 2.05170 0.00000 0.00000 0.00001 0.00000 2.05170 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14767 A84 3.14152 0.00000 -0.00002 0.00002 0.00000 3.14152 A85 3.14188 0.00000 0.00004 -0.00012 -0.00008 3.14180 D1 0.00024 0.00000 0.00002 0.00001 0.00003 0.00027 D2 3.12756 0.00000 0.00005 0.00042 0.00047 3.12803 D3 0.00808 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11307 0.00000 -0.00003 -0.00003 -0.00007 -3.11314 D5 1.26450 0.00000 -0.00002 0.00022 0.00020 1.26470 D6 -0.84893 0.00000 -0.00004 0.00030 0.00026 -0.84867 D7 -2.94996 0.00000 -0.00005 0.00027 0.00022 -2.94974 D8 0.00504 0.00000 0.00005 0.00016 0.00021 0.00525 D9 3.08665 0.00000 0.00003 0.00018 0.00021 3.08686 D10 -0.00605 0.00000 -0.00003 -0.00019 -0.00022 -0.00628 D11 -3.14011 0.00000 -0.00004 -0.00009 -0.00013 -3.14024 D12 -3.08130 0.00000 -0.00001 -0.00022 -0.00023 -3.08153 D13 0.06783 0.00000 -0.00002 -0.00011 -0.00014 0.06769 D14 -1.58257 0.00000 -0.00006 0.00044 0.00038 -1.58219 D15 2.55897 0.00000 -0.00004 0.00036 0.00032 2.55929 D16 0.51527 0.00000 -0.00004 0.00035 0.00032 0.51558 D17 1.48604 0.00000 -0.00008 0.00047 0.00039 1.48643 D18 -0.65560 0.00000 -0.00005 0.00038 0.00033 -0.65528 D19 -2.69931 0.00000 -0.00006 0.00038 0.00033 -2.69898 D20 -0.00259 0.00000 -0.00005 -0.00007 -0.00013 -0.00272 D21 3.13202 0.00000 -0.00003 0.00003 0.00000 3.13202 D22 -0.00086 0.00000 0.00004 -0.00004 0.00000 -0.00086 D23 -3.13535 0.00000 0.00002 -0.00014 -0.00013 -3.13547 D24 0.00410 0.00000 0.00000 0.00014 0.00013 0.00424 D25 3.13781 0.00000 0.00001 0.00003 0.00004 3.13785 D26 -0.00851 0.00000 -0.00003 -0.00001 -0.00004 -0.00855 D27 -3.13578 0.00000 -0.00005 -0.00043 -0.00048 -3.13626 D28 0.01515 0.00000 0.00002 0.00001 0.00003 0.01517 D29 -3.13634 0.00000 0.00003 0.00027 0.00030 -3.13604 D30 0.95269 0.00000 -0.00003 0.00029 0.00026 0.95295 D31 3.07483 0.00000 -0.00001 0.00022 0.00021 3.07503 D32 -1.09206 0.00000 0.00000 0.00025 0.00025 -1.09181 D33 3.07680 0.00000 -0.00004 0.00032 0.00027 3.07707 D34 -1.08425 0.00000 -0.00003 0.00025 0.00022 -1.08403 D35 1.03205 0.00000 -0.00002 0.00028 0.00026 1.03231 D36 -1.11124 0.00000 -0.00005 0.00038 0.00033 -1.11091 D37 1.01089 0.00000 -0.00003 0.00031 0.00028 1.01117 D38 3.12720 0.00000 -0.00002 0.00034 0.00032 3.12752 D39 -1.04236 0.00000 0.00003 0.00022 0.00025 -1.04211 D40 1.08942 0.00000 0.00003 0.00027 0.00031 1.08973 D41 -3.13063 0.00000 0.00002 0.00025 0.00028 -3.13035 D42 3.12826 0.00000 0.00002 0.00032 0.00033 3.12860 D43 -1.02314 0.00000 0.00002 0.00037 0.00039 -1.02275 D44 1.04000 0.00000 0.00001 0.00035 0.00036 1.04036 D45 1.02369 0.00000 0.00003 0.00026 0.00029 1.02398 D46 -3.12771 0.00000 0.00003 0.00032 0.00034 -3.12737 D47 -1.06457 0.00000 0.00002 0.00030 0.00032 -1.06426 D48 -0.02877 0.00000 -0.00005 0.00030 0.00025 -0.02852 D49 -3.13850 0.00000 -0.00002 0.00019 0.00017 -3.13833 D50 2.04348 0.00000 -0.00006 0.00027 0.00021 2.04369 D51 -1.06625 0.00000 -0.00003 0.00016 0.00013 -1.06612 D52 -2.13102 0.00000 -0.00005 0.00028 0.00022 -2.13079 D53 1.04244 0.00000 -0.00002 0.00016 0.00014 1.04258 D54 1.00693 0.00000 0.00013 -0.00102 -0.00089 1.00604 D55 3.10340 0.00000 0.00013 -0.00102 -0.00088 3.10251 D56 -1.08928 0.00000 0.00013 -0.00104 -0.00090 -1.09019 D57 -1.13167 0.00000 0.00014 -0.00096 -0.00083 -1.13249 D58 0.96480 0.00000 0.00014 -0.00096 -0.00082 0.96398 D59 3.05531 0.00000 0.00014 -0.00098 -0.00084 3.05447 D60 3.08489 0.00000 0.00014 -0.00110 -0.00096 3.08393 D61 -1.10183 0.00000 0.00014 -0.00110 -0.00096 -1.10279 D62 0.98868 0.00000 0.00014 -0.00112 -0.00098 0.98770 D63 2.36977 0.00000 -0.00005 -0.00147 -0.00153 2.36824 D64 -0.78746 0.00000 -0.00003 -0.00102 -0.00104 -0.78850 D65 -1.76449 0.00000 -0.00004 -0.00154 -0.00158 -1.76607 D66 1.36147 0.00000 -0.00001 -0.00108 -0.00110 1.36037 D67 0.30972 0.00000 -0.00004 -0.00140 -0.00145 0.30828 D68 -2.84750 0.00000 -0.00002 -0.00095 -0.00096 -2.84846 D69 -0.01467 0.00000 0.00000 0.00000 -0.00001 -0.01467 D70 3.13766 0.00000 -0.00001 -0.00029 -0.00030 3.13736 D71 3.10443 0.00000 0.00002 0.00003 0.00005 3.10449 D72 -0.02642 0.00000 0.00001 -0.00025 -0.00024 -0.02666 D73 2.83209 0.00000 -0.00002 -0.00113 -0.00115 2.83094 D74 -0.30729 0.00000 -0.00001 -0.00091 -0.00093 -0.30822 D75 -0.32073 0.00000 -0.00001 -0.00083 -0.00084 -0.32157 D76 2.82307 0.00000 0.00000 -0.00062 -0.00062 2.82245 D77 3.13256 0.00000 0.00001 0.00033 0.00034 3.13291 D78 -0.02755 0.00000 0.00001 0.00017 0.00017 -0.02737 D79 -0.01122 0.00000 0.00000 0.00012 0.00012 -0.01110 D80 3.11185 0.00000 0.00000 -0.00005 -0.00005 3.11180 D81 -3.13622 0.00000 0.00000 -0.00030 -0.00031 -3.13652 D82 -0.00114 0.00000 0.00000 -0.00022 -0.00022 -0.00136 D83 0.00754 0.00000 0.00001 -0.00009 -0.00009 0.00745 D84 -3.14057 0.00000 0.00001 -0.00002 -0.00001 -3.14057 D85 0.00729 0.00000 0.00000 -0.00005 -0.00006 0.00724 D86 3.13922 0.00000 0.00000 -0.00011 -0.00010 3.13911 D87 -3.11603 0.00000 0.00000 0.00012 0.00011 -3.11592 D88 0.01589 0.00000 0.00001 0.00006 0.00007 0.01596 D89 3.13798 0.00000 0.00000 -0.00008 -0.00008 3.13791 D90 0.00040 0.00000 0.00000 -0.00005 -0.00005 0.00035 D91 0.00604 0.00000 -0.00001 -0.00002 -0.00003 0.00601 D92 -3.13154 0.00000 -0.00001 0.00001 0.00000 -3.13154 D93 3.14158 0.00000 0.00001 0.00011 0.00011 -3.14149 D94 0.00317 0.00000 -0.00001 0.00004 0.00004 0.00321 D95 -0.00403 0.00000 0.00000 0.00008 0.00008 -0.00394 D96 3.14075 0.00000 -0.00001 0.00002 0.00001 3.14076 D97 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 D98 -3.13506 0.00000 -0.00001 -0.00008 -0.00010 -3.13516 D99 3.13840 0.00000 0.00001 0.00005 0.00006 3.13846 D100 0.00335 0.00000 0.00000 -0.00002 -0.00002 0.00332 D101 -3.10967 0.00000 0.00002 -0.00001 0.00000 -3.10966 D102 0.02720 0.00000 0.00001 0.00004 0.00005 0.02725 D103 0.00177 0.00000 -0.00001 0.00009 0.00008 0.00186 D104 3.13864 0.00000 -0.00002 0.00015 0.00013 3.13877 D105 -0.02213 0.00000 -0.00001 -0.00010 -0.00011 -0.02224 D106 3.10873 0.00000 -0.00001 0.00000 -0.00001 3.10872 D107 -3.13281 0.00000 0.00002 -0.00021 -0.00019 -3.13300 D108 -0.00195 0.00000 0.00002 -0.00011 -0.00009 -0.00204 D109 3.13917 0.00000 -0.00001 0.00002 0.00001 3.13918 D110 -0.00044 0.00000 0.00000 -0.00004 -0.00004 -0.00048 D111 0.00234 0.00000 0.00000 -0.00004 -0.00004 0.00230 D112 -3.13727 0.00000 0.00000 -0.00010 -0.00009 -3.13736 D113 -3.14043 0.00000 0.00001 -0.00006 -0.00005 -3.14048 D114 0.00062 0.00000 0.00001 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00006 0.00006 3.14028 D117 0.00069 0.00000 0.00001 -0.00001 0.00000 0.00069 D118 3.14116 0.00000 -0.00001 0.00007 0.00006 3.14122 D119 -3.14036 0.00000 0.00001 -0.00007 -0.00006 -3.14042 D120 0.00012 0.00000 -0.00001 0.00001 0.00000 0.00012 D121 3.13177 0.00000 -0.00002 0.00017 0.00015 3.13191 D122 0.00072 0.00000 -0.00002 0.00007 0.00005 0.00077 D123 -0.00873 0.00000 0.00000 0.00009 0.00009 -0.00864 D124 -3.13977 0.00000 -0.00001 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.007825 0.000006 NO RMS Displacement 0.001324 0.000004 NO Predicted change in Energy=-5.013157D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992322 7.929008 6.677402 2 9 0 -2.006995 10.812134 2.835699 3 9 0 2.412205 9.469806 -0.000119 4 8 0 1.073291 8.393460 4.471131 5 7 0 1.116790 11.169833 5.084569 6 7 0 2.151733 10.906579 5.914285 7 7 0 2.698346 12.552111 4.462887 8 7 0 -0.511361 7.357184 6.485830 9 7 0 3.789545 4.281897 11.978835 10 6 0 3.070929 11.760093 5.503038 11 6 0 1.462869 12.146102 4.227870 12 6 0 -0.105062 10.395782 5.145483 13 6 0 -0.064342 9.168835 4.193343 14 6 0 -1.364880 8.318962 4.371887 15 6 0 -1.372893 7.103779 3.433299 16 6 0 -1.499154 7.858970 5.800113 17 6 0 -2.208926 7.236765 8.040702 18 6 0 -0.890887 7.006923 7.765167 19 6 0 2.997575 4.744048 11.268561 20 6 0 0.109571 6.428513 8.681268 21 6 0 -0.107691 6.399858 10.064260 22 6 0 0.833521 5.845078 10.916465 23 6 0 2.017299 5.315800 10.389615 24 6 0 2.250218 5.346568 9.010365 25 6 0 1.299581 5.900214 8.167086 26 6 0 0.062595 9.652436 2.751357 27 6 0 1.188119 9.325585 1.997085 28 6 0 1.313427 9.799993 0.701593 29 6 0 0.353110 10.600655 0.105937 30 6 0 -0.775446 10.932835 0.847022 31 6 0 -0.899145 10.457812 2.141380 32 1 0 4.042153 11.817520 5.973811 33 1 0 0.792941 12.525638 3.469842 34 1 0 0.904935 7.946077 5.320094 35 1 0 -2.219559 8.956368 4.135348 36 1 0 -2.757351 7.024002 8.946181 37 1 0 -1.010121 6.828518 10.485909 38 1 0 0.659614 5.828450 11.986152 39 1 0 3.168239 4.936636 8.605168 40 1 0 1.473728 5.920448 7.097783 41 1 0 1.961401 8.705424 2.429955 42 1 0 0.485583 10.954308 -0.909260 43 1 0 -1.558776 11.556112 0.432733 44 1 0 -0.946665 11.044581 4.901205 45 1 0 -0.210099 10.060783 6.177735 46 1 0 -0.493052 6.482654 3.613920 47 1 0 -2.268863 6.501627 3.600237 48 1 0 -1.365090 7.426242 2.389732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903261 0.000000 3 F 8.727671 5.419689 0.000000 4 O 4.648930 4.244147 4.789915 0.000000 5 N 5.470362 3.865668 5.515636 2.843667 0.000000 6 N 5.992460 5.175097 6.091990 3.092167 1.352346 7 N 7.659038 5.274039 5.431474 4.464891 2.190548 8 N 2.553203 5.243763 7.421451 2.764779 4.376151 9 N 9.348814 12.642816 13.126569 8.980457 10.105355 10 C 7.267693 5.813659 5.997005 4.048408 2.083791 11 C 6.605515 3.969580 5.093102 3.780644 1.344175 12 C 4.094878 3.020894 5.802696 2.419206 1.447683 13 C 4.034946 2.884012 4.879445 1.404486 2.488644 14 C 2.848865 2.998014 5.891115 2.441327 3.846306 15 C 3.718569 3.809345 5.631466 2.953674 5.045593 16 C 1.733232 4.215072 7.178872 2.944375 4.279834 17 C 1.717991 6.317918 9.539188 4.985251 5.938698 18 C 2.539586 6.326530 8.790670 4.078131 5.342864 19 C 8.191555 11.531719 12.233502 7.951486 9.114265 20 C 3.986063 7.607013 9.482513 4.745000 6.035797 21 C 4.704275 8.679149 10.819712 6.054111 7.003524 22 C 6.078609 9.901462 11.610456 6.934989 7.902169 23 C 6.760597 10.171837 11.196351 6.737328 7.951360 24 C 6.292530 9.280235 9.910405 5.592258 7.113856 25 C 4.975498 7.967689 8.982380 4.464030 6.107717 26 C 5.264651 2.373860 3.622794 2.358845 2.976188 27 C 6.428987 3.622410 2.346915 2.646308 3.597067 28 C 7.599365 4.074805 1.344892 4.030561 4.596260 29 C 7.843072 3.614751 2.351582 4.944218 5.068920 30 C 6.923211 2.342247 3.608215 4.795876 4.646884 31 C 5.599262 1.354605 4.065367 3.685077 3.637764 32 H 8.068420 6.888449 6.622411 4.774555 3.125380 33 H 6.763554 3.343332 4.899056 4.260994 2.133173 34 H 4.126886 4.781824 5.735702 0.974286 3.239284 35 H 2.848627 2.275552 6.230484 3.357451 4.114811 36 H 2.453896 7.228483 10.618029 6.047752 6.863595 37 H 4.432259 8.682664 11.342199 6.554937 7.248809 38 H 6.777300 10.755403 12.649179 7.951474 8.739063 39 H 7.114989 9.725805 9.755623 5.781756 7.446866 40 H 4.914940 7.362703 7.991176 3.629799 5.633514 41 H 6.571377 4.511210 2.587037 2.247768 3.719362 42 H 8.877258 4.500875 2.596566 5.987650 6.030825 43 H 7.362529 2.555123 4.506520 5.765311 5.380283 44 H 4.128727 2.333376 6.146942 3.360599 2.075369 45 H 3.540465 3.868147 6.737329 2.709161 2.045884 46 H 4.209894 4.652102 5.515875 2.615229 5.169531 47 H 3.468394 4.385609 6.609466 3.937955 5.954665 48 H 4.613542 3.474938 4.914824 3.348647 5.237972 6 7 8 9 10 6 N 0.000000 7 N 2.261221 0.000000 8 N 4.474029 6.432868 0.000000 9 N 9.129491 11.228386 7.624192 0.000000 10 C 1.320050 1.359421 5.760581 9.918456 0.000000 11 C 2.203395 1.321545 5.650638 11.284353 2.088281 12 C 2.438256 3.602053 3.345846 9.962041 3.475069 13 C 3.300362 4.376261 2.955910 9.967372 4.273154 14 C 4.630477 5.868359 2.474321 10.036516 5.726892 15 C 5.748006 6.878907 3.181886 10.374969 6.761112 16 C 4.757092 6.436828 1.302970 8.884953 6.016034 17 C 6.083135 8.070625 2.305180 7.760271 7.401156 18 C 5.281156 7.384901 1.379648 6.862012 6.588311 19 C 8.207344 10.362074 6.481947 1.159866 9.081383 20 C 5.646210 7.873687 2.463318 5.387404 6.877247 21 C 6.529764 8.780629 3.726203 4.831128 7.722726 22 C 7.237284 9.492657 4.870904 3.508595 8.324577 23 C 7.162642 9.378386 5.079460 2.595271 8.155836 24 C 6.364678 8.532305 4.247608 3.509255 7.355828 25 C 5.555624 7.741147 2.868605 4.832009 6.676301 26 C 3.992679 4.276054 4.420848 11.308369 4.589558 27 C 4.332730 4.332602 5.187645 11.482227 4.665138 28 C 5.394391 4.862046 6.538697 12.796747 5.475827 29 C 6.088148 5.318960 7.209053 13.881697 6.153011 30 C 5.852028 5.269134 6.682154 13.747414 6.095691 31 C 4.872788 4.766281 5.351496 12.526024 5.362665 32 H 2.099296 2.151356 6.394627 9.638970 1.080833 33 H 3.231558 2.148815 6.124565 12.220551 3.147884 34 H 3.266824 5.016640 1.926559 8.129331 4.389956 35 H 5.106480 6.101020 3.316639 10.930705 6.141719 36 H 6.954560 8.967974 3.347956 7.718677 8.261637 37 H 6.894029 9.098848 4.065573 5.634793 8.111991 38 H 8.054897 10.293860 5.827671 3.491182 9.112057 39 H 6.626791 8.681864 4.887751 3.492325 7.496148 40 H 5.169319 7.240258 2.525724 5.645575 6.260648 41 H 4.125757 4.412812 4.937857 10.681331 4.472795 42 H 7.024180 6.025716 8.283752 14.884228 6.960666 43 H 6.651104 5.946196 7.440972 14.657122 6.869045 44 H 3.262736 3.968737 4.037006 10.874669 4.124951 45 H 2.522504 4.196007 2.737723 9.112927 3.756064 46 H 5.644261 6.909709 3.002166 9.651724 6.642446 47 H 6.655832 7.875640 3.485318 10.575085 7.732109 48 H 6.074806 6.861780 4.184691 11.331729 6.939251 11 12 13 14 15 11 C 0.000000 12 C 2.522705 0.000000 13 C 3.346295 1.553586 0.000000 14 C 4.760663 2.549270 1.563829 0.000000 15 C 5.839342 3.921257 2.560162 1.535474 0.000000 16 C 5.442888 2.967735 2.521139 1.506470 2.487582 17 C 7.219513 4.773670 4.809813 3.917112 4.684527 18 C 6.668119 4.354840 4.256168 3.668851 4.359678 19 C 10.330395 8.891599 8.888914 8.909273 9.276888 20 C 7.372584 5.318558 5.261281 4.931386 5.494985 21 C 8.339631 6.337333 6.491285 6.137312 6.787186 22 C 9.210662 7.409054 7.553403 7.333797 7.902555 23 C 9.215613 7.603391 7.587680 7.528025 7.942330 24 C 8.350200 6.780798 6.570435 6.589350 6.878836 25 C 7.386149 5.595823 5.323044 5.230031 5.567713 26 C 3.218576 2.512471 1.526206 2.538100 3.003552 27 C 3.606550 3.567919 2.533136 3.629156 3.682107 28 C 4.238064 4.702684 3.806432 4.778895 4.684880 29 C 4.539858 5.064477 4.351007 5.133804 5.126262 30 C 4.232281 4.383447 3.849056 4.427690 4.659125 31 C 3.575315 3.107902 2.562988 3.125179 3.625331 32 H 3.131930 4.461710 5.200856 6.636420 7.615529 33 H 1.080489 2.854902 3.539281 4.813107 5.838555 34 H 4.375438 2.655492 1.924631 2.488012 3.075381 35 H 4.872704 2.750161 2.166441 1.092114 2.154484 36 H 8.143012 5.731392 5.868738 4.953794 5.684625 37 H 8.576447 6.485727 6.779968 6.303059 7.067297 38 H 10.037375 8.260751 8.509416 8.263066 8.883065 39 H 8.604966 7.244736 6.915583 7.064699 7.215721 40 H 6.855312 5.131537 4.620980 4.608805 4.788734 41 H 3.913988 3.808106 2.725422 3.870994 3.832686 42 H 5.363353 6.109069 5.433865 6.185448 6.094122 43 H 4.886869 5.066524 4.698363 5.102320 5.372264 44 H 2.733603 1.090370 2.190430 2.807860 4.226859 45 H 3.308981 1.090322 2.180511 2.761982 4.198558 46 H 6.023057 4.220047 2.781203 2.169476 1.092035 47 H 6.795576 4.715323 3.510796 2.171483 1.092345 48 H 5.801137 4.242641 2.825171 2.173910 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431287 0.000000 18 C 2.226524 1.366006 0.000000 19 C 7.734807 6.613650 5.702149 0.000000 20 C 3.596562 2.537524 1.474691 4.227538 0.000000 21 C 4.716792 3.034863 2.503548 3.719506 1.400247 22 C 5.972788 4.411723 3.775467 2.453440 2.420870 23 C 6.316382 5.202738 4.266752 1.435405 2.792133 24 C 5.538562 4.939338 3.764816 2.453777 2.421008 25 C 4.155983 3.756589 2.486864 3.720088 1.399859 26 C 3.866587 6.242791 5.748579 10.259101 6.749795 27 C 4.882152 7.240745 6.555092 10.498803 7.364413 28 C 6.137841 8.534613 7.909129 11.834684 8.745933 29 C 6.585694 8.991122 8.551389 12.880109 9.539517 30 C 5.874139 8.213698 7.955303 12.694300 9.080065 31 C 4.527727 6.847822 6.598158 11.451504 7.747444 32 H 6.812222 8.020682 7.119388 8.897164 7.199786 33 H 5.697513 7.607637 7.193143 11.235371 8.049899 34 H 2.453090 4.195350 3.175747 7.072226 3.772677 35 H 2.120073 4.267193 4.329122 9.790039 5.699148 36 H 3.489696 1.079783 2.208795 6.611415 2.940073 37 H 4.822621 2.753696 2.729190 4.584668 2.161121 38 H 6.859327 5.077248 4.648609 2.675244 3.403657 39 H 6.180043 5.875638 4.633378 2.675795 3.403959 40 H 3.778868 4.022901 2.686492 4.593627 2.150925 41 H 4.904069 7.143464 6.283705 9.741002 6.905977 42 H 7.650881 10.058942 9.629237 13.898804 10.611429 43 H 6.517759 8.772722 8.654813 13.586012 9.854643 44 H 3.355800 5.094036 4.950563 9.787592 6.059092 45 H 2.579194 3.929508 3.508486 8.029530 4.423036 46 H 2.772350 4.807213 4.203092 8.590737 5.103342 47 H 2.697089 4.501305 4.415970 9.467188 5.610630 48 H 3.440338 5.716767 5.412578 10.249908 6.538617 21 22 23 24 25 21 C 0.000000 22 C 1.385610 0.000000 23 C 2.407617 1.399656 0.000000 24 C 2.789238 2.426677 1.399117 0.000000 25 C 2.414400 2.789147 2.407550 1.386130 0.000000 26 C 8.005424 9.042085 8.998348 7.905781 6.703687 27 C 8.678612 9.580971 9.338119 8.133063 7.057938 28 C 10.061811 10.964273 10.698653 9.473450 8.422710 29 C 10.817913 11.820061 11.681320 10.511579 9.379343 30 C 10.293263 11.395953 11.419789 10.344138 9.122299 31 C 8.936746 10.063874 10.147872 9.122842 7.868622 32 H 7.956384 8.390185 8.116139 7.369186 6.880891 33 H 9.045589 10.004185 10.067972 9.184775 8.137384 34 H 5.091494 5.978182 5.818569 4.710130 3.527982 35 H 6.793213 8.061326 8.385735 7.534942 6.162737 36 H 2.942848 4.262188 5.272451 5.281444 4.281189 37 H 1.084397 2.133436 3.385685 3.873399 3.401971 38 H 2.146842 1.083859 2.157557 3.408452 3.872980 39 H 3.873201 3.408558 2.157007 1.083970 2.147623 40 H 3.395689 3.872709 3.390755 2.142485 1.083579 41 H 8.238895 9.026326 8.651524 7.393722 6.420427 42 H 11.895929 12.886934 12.720200 11.530812 10.420485 43 H 11.020841 12.175699 12.282887 11.253561 9.998980 44 H 6.995318 8.147837 8.469159 7.718329 6.494313 45 H 5.340219 6.427820 6.724291 6.025012 4.852523 46 H 6.462371 7.449394 7.319389 6.159370 4.927889 47 H 6.816496 7.973898 8.116220 7.143231 5.826800 48 H 7.844291 8.946461 8.938269 7.824850 6.542710 26 27 28 29 30 26 C 0.000000 27 C 1.393758 0.000000 28 C 2.405803 1.385303 0.000000 29 C 2.825202 2.428886 1.384945 0.000000 30 C 2.442996 2.785944 2.380729 1.390392 0.000000 31 C 1.394864 2.378955 2.720512 2.394071 1.384309 32 H 5.559558 5.492686 6.269980 7.037169 7.090550 33 H 3.050395 3.544787 3.919597 3.900624 3.446164 34 H 3.196813 3.609103 4.993438 5.876966 5.634961 35 H 2.758291 4.039895 4.998436 5.055538 4.099387 36 H 7.296342 8.315886 9.604718 10.030820 9.208872 37 H 8.303525 9.117441 10.486247 11.127949 10.478962 38 H 10.013028 10.596732 11.980897 12.806537 12.336708 39 H 8.133320 8.176216 9.463565 10.594479 10.568628 40 H 5.900039 6.139516 7.482501 8.487994 8.321949 41 H 2.146065 1.081638 2.145969 3.402875 3.867475 42 H 3.908184 3.404870 2.147700 1.083163 2.162216 43 H 3.410109 3.868834 3.377246 2.162176 1.083381 44 H 2.752911 3.993264 4.928869 4.988094 4.059336 45 H 3.461383 4.469157 5.690103 6.121716 5.431077 46 H 3.331708 3.677329 4.769671 5.475388 5.247817 47 H 4.010473 4.742948 5.666936 5.990568 5.426426 48 H 2.669269 3.206330 3.957141 4.271397 3.876059 31 32 33 34 35 31 C 0.000000 32 H 6.399434 0.000000 33 H 2.983936 4.162772 0.000000 34 H 4.434833 5.025689 4.940481 0.000000 35 H 2.823780 7.125670 4.717811 3.490956 0.000000 36 H 7.845337 8.834368 8.535975 5.235558 5.212234 37 H 9.100289 8.412766 9.215932 5.621567 6.805888 38 H 10.990007 9.135577 10.835019 6.998632 8.927969 39 H 9.423776 7.418513 9.466074 4.997098 8.072540 40 H 7.126299 6.529593 7.566635 2.754429 5.624341 41 H 3.367025 5.154958 4.128037 3.169485 4.522363 42 H 3.386795 7.795575 4.662625 6.930380 6.062806 43 H 2.135615 7.883038 3.961639 6.556564 4.572162 44 H 2.821913 5.161029 2.696026 3.633816 2.562700 45 H 4.113949 4.605362 3.796615 2.539848 3.070669 46 H 4.258540 7.389044 6.179983 2.647075 3.061368 47 H 4.433485 8.586123 6.758725 3.888103 2.512873 48 H 3.077206 7.833724 5.641593 3.743029 2.473576 36 37 38 39 40 36 H 0.000000 37 H 2.337047 0.000000 38 H 4.727199 2.457413 0.000000 39 H 6.291741 4.957327 4.303439 0.000000 40 H 4.747256 4.298080 4.956551 2.472137 0.000000 41 H 8.219186 8.789261 10.064419 7.334404 5.457339 42 H 11.094758 12.211025 13.877909 11.572958 9.509412 43 H 9.718818 11.122838 13.084680 11.530431 9.240114 44 H 5.983768 6.997723 8.943412 8.243711 6.077829 45 H 4.834752 5.444991 7.239250 6.600188 4.563347 46 H 5.818343 6.900088 8.476490 6.380265 4.040001 47 H 5.393572 7.007409 8.908014 7.553848 5.155346 48 H 6.714702 8.125968 9.936984 8.085843 5.700181 41 42 43 44 45 41 H 0.000000 42 H 4.287875 0.000000 43 H 4.950451 2.518435 0.000000 44 H 4.476112 5.985063 4.539118 0.000000 45 H 4.538531 7.176897 6.087692 1.771981 0.000000 46 H 3.516650 6.435260 6.082409 4.761727 4.410920 47 H 4.911356 6.910058 6.007090 4.907052 4.852793 48 H 3.564192 5.172580 4.574187 4.424359 4.756446 46 47 48 46 H 0.000000 47 H 1.775965 0.000000 48 H 1.774668 1.771170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319265 0.0729670 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 3126.4804565838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4380009048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000408 0.000370 -0.000327 Rot= 1.000000 -0.000010 0.000009 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3671 3510. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738093 A.U. after 7 cycles NFock= 7 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 -0.000009489 0.000000196 -0.000000481 2 9 -0.000001114 0.000008804 0.000008257 3 9 -0.000002190 0.000001151 -0.000001490 4 8 -0.000006513 -0.000010398 0.000012653 5 7 -0.000001818 -0.000017627 -0.000019289 6 7 -0.000007227 0.000003307 0.000029689 7 7 -0.000013537 0.000003050 -0.000033223 8 7 -0.000009648 0.000008471 -0.000007661 9 7 -0.000012582 0.000000403 -0.000010199 10 6 -0.000002887 -0.000012048 -0.000011923 11 6 0.000014731 0.000013365 0.000024469 12 6 0.000020141 -0.000009041 -0.000005762 13 6 0.000004298 0.000019461 0.000024889 14 6 0.000004733 0.000009590 0.000002136 15 6 -0.000009785 -0.000007874 -0.000007642 16 6 0.000007116 0.000003845 -0.000002786 17 6 0.000013621 -0.000003600 0.000005462 18 6 0.000000847 0.000000948 0.000013356 19 6 0.000036794 -0.000016708 0.000014854 20 6 -0.000007026 0.000005174 -0.000003420 21 6 0.000005330 0.000002730 -0.000000985 22 6 -0.000035957 0.000013411 0.000004092 23 6 0.000000195 -0.000008017 0.000006955 24 6 -0.000006342 0.000004985 -0.000032005 25 6 0.000004570 -0.000001056 -0.000003704 26 6 0.000018855 -0.000018006 0.000000998 27 6 0.000002587 0.000002004 0.000001909 28 6 -0.000004796 -0.000003878 0.000001350 29 6 -0.000000436 0.000003322 -0.000004468 30 6 0.000000559 0.000000040 -0.000006009 31 6 -0.000007555 0.000002157 -0.000005678 32 1 0.000003942 -0.000000175 0.000001971 33 1 0.000011264 0.000001501 0.000006739 34 1 -0.000004281 0.000010592 -0.000014946 35 1 -0.000002353 -0.000004060 0.000007522 36 1 0.000003171 -0.000000632 -0.000000949 37 1 0.000000368 -0.000002249 0.000002796 38 1 0.000000387 -0.000002428 0.000001539 39 1 0.000005816 -0.000006444 -0.000002972 40 1 0.000000827 -0.000000345 0.000005042 41 1 -0.000003237 0.000004119 0.000002989 42 1 0.000000201 0.000001544 0.000002289 43 1 -0.000003965 0.000003608 0.000003264 44 1 0.000002481 -0.000002618 -0.000001576 45 1 -0.000003572 0.000002850 -0.000004372 46 1 -0.000006051 -0.000000345 0.000000072 47 1 -0.000003848 0.000000552 -0.000004456 48 1 0.000003375 -0.000003632 0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036794 RMS 0.000009938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000033950 RMS 0.000006861 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 DE= 7.03D-08 DEPred=-5.01D-09 R=-1.40D+01 Trust test=-1.40D+01 RLast= 5.00D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00078 0.00212 0.00287 0.00408 0.00510 Eigenvalues --- 0.00786 0.00871 0.00915 0.01469 0.01531 Eigenvalues --- 0.01693 0.01710 0.01910 0.01943 0.01985 Eigenvalues --- 0.02042 0.02079 0.02116 0.02134 0.02175 Eigenvalues --- 0.02200 0.02233 0.02236 0.02255 0.02292 Eigenvalues --- 0.02298 0.02333 0.02379 0.02494 0.02613 Eigenvalues --- 0.02692 0.03255 0.03319 0.04365 0.04707 Eigenvalues --- 0.04892 0.04961 0.05231 0.05398 0.05553 Eigenvalues --- 0.05633 0.05893 0.06211 0.06267 0.06975 Eigenvalues --- 0.07696 0.07745 0.08583 0.09036 0.11847 Eigenvalues --- 0.11942 0.12945 0.14336 0.14582 0.14915 Eigenvalues --- 0.15043 0.15416 0.15730 0.15882 0.15968 Eigenvalues --- 0.15971 0.16010 0.16154 0.16347 0.16446 Eigenvalues --- 0.17307 0.18002 0.18988 0.19788 0.20724 Eigenvalues --- 0.21472 0.21946 0.22031 0.22356 0.22462 Eigenvalues --- 0.23002 0.23439 0.23592 0.23787 0.24490 Eigenvalues --- 0.24703 0.24923 0.25322 0.26499 0.27811 Eigenvalues --- 0.28051 0.28409 0.29976 0.30260 0.31705 Eigenvalues --- 0.32145 0.33518 0.34065 0.34274 0.34428 Eigenvalues --- 0.34523 0.34743 0.34875 0.35321 0.35414 Eigenvalues --- 0.35483 0.35535 0.35587 0.35626 0.35668 Eigenvalues --- 0.35707 0.36001 0.36461 0.37036 0.37236 Eigenvalues --- 0.37650 0.38646 0.39604 0.40677 0.41673 Eigenvalues --- 0.42329 0.42812 0.43488 0.43587 0.44712 Eigenvalues --- 0.45688 0.46294 0.46613 0.47244 0.47675 Eigenvalues --- 0.48023 0.48765 0.49122 0.49625 0.50765 Eigenvalues --- 0.51012 0.52926 0.53523 0.55105 0.59728 Eigenvalues --- 0.61677 0.65681 1.26554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 123 122 121 120 119 RFO step: Lambda=-2.86467506D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.02835 0.16694 0.78470 0.02103 -0.00102 Iteration 1 RMS(Cart)= 0.00119099 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27533 0.00001 0.00005 0.00000 0.00005 3.27538 R2 3.24653 0.00001 0.00003 0.00000 0.00003 3.24657 R3 2.55983 0.00001 0.00002 0.00000 0.00002 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65409 -0.00001 -0.00002 0.00000 -0.00002 2.65408 R6 1.84113 -0.00002 -0.00002 0.00000 -0.00002 1.84111 R7 2.55556 0.00000 0.00002 0.00000 0.00002 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73572 -0.00001 -0.00003 0.00000 -0.00003 2.73569 R10 2.49453 0.00001 0.00001 0.00000 0.00001 2.49454 R11 2.56893 0.00001 0.00003 0.00000 0.00004 2.56897 R12 2.49736 -0.00003 -0.00004 0.00000 -0.00005 2.49731 R13 2.46226 -0.00001 -0.00003 0.00000 -0.00003 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19183 -0.00001 -0.00001 0.00000 -0.00001 2.19182 R16 2.04248 0.00000 0.00001 0.00000 0.00001 2.04249 R17 2.04183 -0.00001 -0.00002 0.00000 -0.00002 2.04180 R18 2.93585 -0.00002 -0.00006 -0.00001 -0.00006 2.93579 R19 2.06050 0.00000 0.00000 0.00000 -0.00001 2.06050 R20 2.06041 0.00000 -0.00001 0.00000 -0.00002 2.06039 R21 2.95521 0.00001 0.00001 0.00001 0.00002 2.95522 R22 2.88411 0.00000 0.00002 0.00000 0.00002 2.88413 R23 2.90163 0.00002 0.00008 0.00000 0.00008 2.90171 R24 2.84682 -0.00001 0.00002 0.00000 0.00002 2.84684 R25 2.06380 0.00000 -0.00001 0.00000 -0.00001 2.06379 R26 2.06365 0.00000 -0.00001 0.00000 0.00000 2.06364 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 -0.00001 2.06410 R29 2.58138 -0.00001 -0.00002 0.00000 -0.00003 2.58135 R30 2.04049 0.00000 -0.00001 0.00000 -0.00001 2.04049 R31 2.78676 -0.00001 -0.00003 0.00000 -0.00003 2.78673 R32 2.71252 0.00003 0.00005 0.00001 0.00006 2.71258 R33 2.64608 0.00000 0.00001 0.00000 0.00001 2.64609 R34 2.64535 0.00000 0.00001 0.00000 0.00001 2.64536 R35 2.61842 0.00000 -0.00002 0.00000 -0.00002 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64497 0.00003 0.00006 0.00001 0.00007 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00001 2.04820 R39 2.64395 0.00002 0.00005 0.00001 0.00005 2.64400 R40 2.61941 -0.00001 -0.00002 0.00000 -0.00002 2.61939 R41 2.04841 0.00001 0.00002 0.00000 0.00002 2.04843 R42 2.04767 -0.00001 -0.00002 0.00000 -0.00002 2.04765 R43 2.63382 -0.00001 -0.00002 0.00000 -0.00002 2.63380 R44 2.63591 0.00001 0.00003 0.00000 0.00004 2.63595 R45 2.61784 0.00000 0.00001 0.00000 0.00001 2.61785 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61717 0.00000 0.00001 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04729 0.00000 0.00001 0.00000 0.00001 2.04730 A1 1.56334 0.00000 -0.00001 0.00000 -0.00001 1.56333 A2 1.86072 -0.00001 -0.00010 -0.00001 -0.00011 1.86062 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91279 A4 2.11299 0.00000 0.00001 0.00001 0.00001 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78840 -0.00001 -0.00002 0.00000 -0.00002 1.78838 A7 1.78575 -0.00001 -0.00003 0.00000 -0.00003 1.78572 A8 1.95760 0.00001 0.00006 0.00000 0.00006 1.95766 A9 2.00891 0.00001 0.00002 0.00000 0.00002 2.00893 A10 2.12278 0.00000 -0.00001 0.00000 -0.00001 2.12277 A11 2.15148 0.00000 -0.00001 0.00000 -0.00001 2.15146 A12 1.92889 0.00001 0.00004 0.00001 0.00005 1.92894 A13 2.14435 0.00000 0.00002 0.00000 0.00002 2.14437 A14 2.20992 -0.00001 -0.00006 0.00000 -0.00007 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90061 0.00000 0.00003 -0.00001 0.00002 1.90063 A17 1.86025 0.00000 0.00004 0.00001 0.00005 1.86030 A18 1.93141 -0.00001 -0.00007 0.00000 -0.00007 1.93134 A19 1.91782 0.00000 0.00005 0.00000 0.00005 1.91787 A20 1.89712 0.00000 -0.00004 0.00000 -0.00004 1.89709 A21 1.91348 0.00000 0.00005 0.00000 0.00006 1.91353 A22 1.92945 -0.00001 0.00000 -0.00001 -0.00001 1.92945 A23 1.86966 0.00001 -0.00002 0.00000 -0.00002 1.86964 A24 1.91498 0.00001 0.00002 0.00001 0.00003 1.91501 A25 1.90814 -0.00001 -0.00005 0.00000 -0.00005 1.90809 A26 1.92756 0.00000 -0.00001 -0.00001 -0.00002 1.92754 A27 1.94405 0.00001 0.00008 0.00000 0.00008 1.94413 A28 1.92656 -0.00001 0.00008 -0.00002 0.00006 1.92662 A29 1.88485 0.00000 0.00004 0.00001 0.00005 1.88490 A30 1.91495 0.00000 -0.00012 0.00000 -0.00012 1.91483 A31 1.90225 0.00000 -0.00003 0.00000 -0.00003 1.90222 A32 1.88999 0.00000 -0.00004 0.00001 -0.00004 1.88995 A33 1.92285 0.00000 0.00000 0.00001 0.00001 1.92286 A34 1.92530 0.00000 0.00001 0.00000 0.00001 1.92531 A35 1.92872 0.00001 0.00005 0.00000 0.00005 1.92877 A36 1.89867 0.00000 -0.00001 0.00000 -0.00001 1.89866 A37 1.89672 0.00000 -0.00004 0.00000 -0.00004 1.89668 A38 1.89084 0.00000 -0.00002 0.00000 -0.00001 1.89083 A39 1.98481 0.00000 -0.00004 0.00000 -0.00004 1.98478 A40 2.14637 0.00003 0.00002 0.00001 0.00003 2.14640 A41 2.15191 -0.00002 0.00001 -0.00001 0.00000 2.15191 A42 1.92593 0.00000 0.00002 0.00000 0.00002 1.92595 A43 2.10975 0.00000 -0.00003 0.00000 -0.00002 2.10973 A44 2.24729 0.00000 0.00001 -0.00001 0.00000 2.24729 A45 1.99298 0.00000 -0.00004 0.00000 -0.00003 1.99295 A46 2.08174 0.00000 0.00002 0.00000 0.00001 2.08175 A47 2.20842 0.00001 0.00002 0.00000 0.00002 2.20844 A48 2.11335 0.00000 0.00001 0.00000 0.00001 2.11336 A49 2.09043 -0.00001 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00001 -0.00001 0.00000 -0.00001 2.07939 A51 2.10628 0.00000 0.00002 0.00000 0.00002 2.10630 A52 2.10026 0.00000 0.00003 0.00000 0.00003 2.10029 A53 2.07649 0.00000 -0.00004 0.00000 -0.00005 2.07645 A54 2.08794 0.00000 -0.00001 0.00000 -0.00001 2.08794 A55 2.09919 0.00000 0.00001 0.00000 0.00002 2.09921 A56 2.09601 0.00000 -0.00001 0.00000 -0.00001 2.09600 A57 2.09177 0.00002 0.00007 0.00000 0.00008 2.09185 A58 2.09290 -0.00001 -0.00005 0.00000 -0.00005 2.09285 A59 2.09850 -0.00001 -0.00002 0.00000 -0.00002 2.09848 A60 2.08787 0.00000 0.00001 0.00000 0.00000 2.08788 A61 2.09575 0.00000 -0.00002 0.00000 -0.00003 2.09572 A62 2.09956 0.00000 0.00002 0.00000 0.00002 2.09958 A63 2.10632 0.00000 0.00001 0.00000 0.00001 2.10633 A64 2.08523 0.00000 0.00003 0.00000 0.00003 2.08527 A65 2.09161 0.00000 -0.00004 0.00000 -0.00004 2.09157 A66 2.09922 0.00001 0.00003 0.00000 0.00003 2.09925 A67 2.13978 -0.00001 -0.00003 0.00000 -0.00003 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 -0.00001 0.00000 -0.00001 2.09303 A70 2.08887 0.00000 -0.00003 0.00000 -0.00003 2.08884 A71 2.10126 0.00001 0.00004 0.00000 0.00004 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07606 0.00000 -0.00002 0.00000 -0.00002 2.07604 A74 2.13823 0.00000 0.00002 0.00000 0.00002 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 -0.00001 0.00000 -0.00001 2.10255 A77 2.11861 0.00000 0.00001 0.00000 0.00001 2.11863 A78 2.08165 0.00000 -0.00001 0.00000 -0.00001 2.08163 A79 2.11824 0.00001 0.00004 0.00000 0.00004 2.11828 A80 2.08330 0.00000 -0.00003 0.00000 -0.00003 2.08327 A81 2.08377 0.00000 0.00000 0.00000 -0.00001 2.08377 A82 2.05170 0.00000 -0.00001 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00001 0.00000 0.00001 2.14768 A84 3.14152 0.00000 0.00000 -0.00002 -0.00002 3.14150 A85 3.14180 0.00001 0.00009 0.00000 0.00009 3.14189 D1 0.00027 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12803 -0.00001 -0.00043 0.00002 -0.00042 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11314 0.00000 0.00005 0.00000 0.00005 -3.11309 D5 1.26470 0.00001 -0.00020 0.00000 -0.00020 1.26449 D6 -0.84867 0.00000 -0.00026 -0.00001 -0.00027 -0.84894 D7 -2.94974 0.00000 -0.00023 0.00000 -0.00023 -2.94998 D8 0.00525 -0.00001 -0.00018 0.00000 -0.00018 0.00507 D9 3.08686 -0.00001 -0.00020 0.00001 -0.00019 3.08667 D10 -0.00628 0.00001 0.00020 0.00000 0.00020 -0.00608 D11 -3.14024 0.00000 0.00010 0.00001 0.00010 -3.14014 D12 -3.08153 0.00001 0.00022 -0.00001 0.00021 -3.08132 D13 0.06769 0.00000 0.00012 -0.00001 0.00011 0.06780 D14 -1.58219 -0.00001 -0.00043 0.00006 -0.00037 -1.58256 D15 2.55929 0.00000 -0.00035 0.00007 -0.00028 2.55901 D16 0.51558 0.00000 -0.00035 0.00007 -0.00028 0.51531 D17 1.48643 0.00000 -0.00045 0.00007 -0.00038 1.48605 D18 -0.65528 0.00000 -0.00038 0.00008 -0.00030 -0.65557 D19 -2.69898 0.00000 -0.00037 0.00008 -0.00029 -2.69927 D20 -0.00272 0.00001 0.00010 0.00001 0.00011 -0.00261 D21 3.13202 0.00000 -0.00002 0.00000 -0.00002 3.13199 D22 -0.00086 0.00000 0.00001 -0.00001 0.00001 -0.00086 D23 -3.13547 0.00001 0.00013 0.00000 0.00014 -3.13533 D24 0.00424 -0.00001 -0.00013 0.00000 -0.00012 0.00411 D25 3.13785 0.00000 -0.00002 0.00000 -0.00002 3.13783 D26 -0.00855 0.00000 0.00003 -0.00001 0.00002 -0.00853 D27 -3.13626 0.00001 0.00045 -0.00002 0.00043 -3.13584 D28 0.01517 0.00000 -0.00003 0.00000 -0.00002 0.01515 D29 -3.13604 -0.00001 -0.00027 0.00000 -0.00027 -3.13631 D30 0.95295 0.00000 -0.00026 0.00007 -0.00019 0.95276 D31 3.07503 0.00000 -0.00022 0.00007 -0.00014 3.07489 D32 -1.09181 0.00000 -0.00025 0.00007 -0.00018 -1.09199 D33 3.07707 0.00000 -0.00029 0.00006 -0.00023 3.07684 D34 -1.08403 0.00000 -0.00024 0.00006 -0.00018 -1.08421 D35 1.03231 0.00000 -0.00027 0.00005 -0.00022 1.03210 D36 -1.11091 0.00000 -0.00034 0.00006 -0.00028 -1.11119 D37 1.01117 0.00000 -0.00029 0.00006 -0.00024 1.01094 D38 3.12752 0.00000 -0.00033 0.00005 -0.00027 3.12725 D39 -1.04211 0.00000 -0.00021 0.00000 -0.00021 -1.04232 D40 1.08973 0.00000 -0.00025 -0.00001 -0.00026 1.08946 D41 -3.13035 0.00000 -0.00024 0.00000 -0.00025 -3.13059 D42 3.12860 0.00000 -0.00029 -0.00001 -0.00030 3.12830 D43 -1.02275 -0.00001 -0.00034 -0.00001 -0.00035 -1.02310 D44 1.04036 -0.00001 -0.00032 -0.00001 -0.00033 1.04003 D45 1.02398 0.00000 -0.00024 -0.00001 -0.00025 1.02373 D46 -3.12737 0.00000 -0.00029 -0.00001 -0.00030 -3.12767 D47 -1.06426 0.00000 -0.00027 -0.00001 -0.00028 -1.06454 D48 -0.02852 0.00000 -0.00028 0.00000 -0.00028 -0.02880 D49 -3.13833 0.00000 -0.00017 0.00000 -0.00017 -3.13850 D50 2.04369 0.00000 -0.00025 0.00001 -0.00024 2.04345 D51 -1.06612 0.00000 -0.00014 0.00001 -0.00013 -1.06626 D52 -2.13079 0.00000 -0.00026 0.00001 -0.00025 -2.13104 D53 1.04258 0.00001 -0.00015 0.00001 -0.00014 1.04244 D54 1.00604 0.00000 0.00101 -0.00001 0.00099 1.00704 D55 3.10251 0.00000 0.00100 -0.00001 0.00099 3.10350 D56 -1.09019 0.00000 0.00102 -0.00001 0.00101 -1.08918 D57 -1.13249 0.00001 0.00094 0.00000 0.00094 -1.13155 D58 0.96398 0.00000 0.00093 0.00001 0.00094 0.96492 D59 3.05447 0.00001 0.00095 0.00000 0.00096 3.05542 D60 3.08393 0.00000 0.00108 0.00000 0.00108 3.08500 D61 -1.10279 0.00000 0.00108 0.00000 0.00107 -1.10171 D62 0.98770 0.00001 0.00110 0.00000 0.00109 0.98879 D63 2.36824 0.00001 0.00145 -0.00004 0.00142 2.36965 D64 -0.78850 0.00000 0.00099 -0.00002 0.00097 -0.78753 D65 -1.76607 0.00001 0.00152 -0.00005 0.00148 -1.76459 D66 1.36037 0.00000 0.00106 -0.00003 0.00103 1.36141 D67 0.30828 0.00000 0.00139 -0.00004 0.00135 0.30962 D68 -2.84846 0.00000 0.00093 -0.00003 0.00090 -2.84756 D69 -0.01467 0.00000 0.00002 0.00000 0.00001 -0.01466 D70 3.13736 0.00001 0.00028 0.00000 0.00028 3.13765 D71 3.10449 0.00000 -0.00004 -0.00001 -0.00004 3.10444 D72 -0.02666 0.00000 0.00023 0.00000 0.00023 -0.02644 D73 2.83094 0.00001 0.00108 -0.00006 0.00101 2.83196 D74 -0.30822 0.00001 0.00086 -0.00006 0.00080 -0.30742 D75 -0.32157 0.00000 0.00080 -0.00007 0.00073 -0.32084 D76 2.82245 0.00000 0.00058 -0.00007 0.00051 2.82297 D77 3.13291 -0.00001 -0.00033 0.00000 -0.00032 3.13258 D78 -0.02737 0.00000 -0.00016 0.00000 -0.00016 -0.02754 D79 -0.01110 0.00000 -0.00011 0.00000 -0.00011 -0.01121 D80 3.11180 0.00000 0.00006 0.00000 0.00006 3.11186 D81 -3.13652 0.00001 0.00030 0.00000 0.00030 -3.13623 D82 -0.00136 0.00000 0.00021 0.00000 0.00021 -0.00115 D83 0.00745 0.00000 0.00008 0.00000 0.00008 0.00753 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00724 0.00000 0.00004 0.00000 0.00004 0.00728 D86 3.13911 0.00000 0.00010 0.00000 0.00010 3.13921 D87 -3.11592 0.00000 -0.00012 0.00000 -0.00012 -3.11603 D88 0.01596 0.00000 -0.00006 0.00000 -0.00006 0.01590 D89 3.13791 0.00000 0.00007 0.00000 0.00007 3.13797 D90 0.00035 0.00000 0.00005 0.00000 0.00004 0.00040 D91 0.00601 0.00000 0.00001 0.00000 0.00001 0.00602 D92 -3.13154 0.00000 -0.00001 0.00000 -0.00001 -3.13155 D93 -3.14149 0.00000 -0.00009 0.00000 -0.00009 -3.14158 D94 0.00321 0.00000 -0.00003 0.00000 -0.00003 0.00318 D95 -0.00394 0.00000 -0.00007 0.00000 -0.00007 -0.00401 D96 3.14076 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13516 0.00000 0.00009 0.00000 0.00009 -3.13507 D99 3.13846 0.00000 -0.00006 0.00000 -0.00006 3.13840 D100 0.00332 0.00000 0.00002 0.00000 0.00003 0.00335 D101 -3.10966 0.00000 0.00002 -0.00001 0.00000 -3.10966 D102 0.02725 0.00000 -0.00004 -0.00001 -0.00005 0.02720 D103 0.00186 0.00000 -0.00009 -0.00001 -0.00010 0.00176 D104 3.13877 0.00000 -0.00014 -0.00001 -0.00015 3.13862 D105 -0.02224 0.00000 0.00009 0.00002 0.00011 -0.02213 D106 3.10872 0.00000 -0.00001 0.00001 0.00000 3.10873 D107 -3.13300 0.00001 0.00020 0.00001 0.00021 -3.13279 D108 -0.00204 0.00000 0.00010 0.00001 0.00011 -0.00193 D109 3.13918 0.00000 -0.00001 0.00000 -0.00001 3.13917 D110 -0.00048 0.00000 0.00004 0.00000 0.00005 -0.00043 D111 0.00230 0.00000 0.00004 0.00000 0.00004 0.00234 D112 -3.13736 0.00000 0.00010 0.00000 0.00010 -3.13726 D113 -3.14048 0.00000 0.00006 0.00001 0.00007 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14028 0.00000 -0.00006 0.00000 -0.00006 3.14022 D117 0.00069 0.00000 0.00001 0.00000 0.00000 0.00069 D118 3.14122 0.00000 -0.00006 -0.00001 -0.00007 3.14116 D119 -3.14042 0.00000 0.00006 0.00000 0.00007 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13191 0.00000 -0.00015 -0.00001 -0.00016 3.13175 D122 0.00077 0.00000 -0.00006 0.00000 -0.00006 0.00071 D123 -0.00864 0.00000 -0.00009 0.00000 -0.00009 -0.00874 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.007005 0.000006 NO RMS Displacement 0.001191 0.000004 NO Predicted change in Energy=-7.176945D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992894 7.927758 6.677304 2 9 0 -2.006946 10.812342 2.835634 3 9 0 2.412153 9.469345 -0.000012 4 8 0 1.072993 8.393440 4.471324 5 7 0 1.117210 11.169802 5.084378 6 7 0 2.151846 10.906677 5.914539 7 7 0 2.699439 12.551111 4.462206 8 7 0 -0.511397 7.358186 6.486250 9 7 0 3.789781 4.281715 11.978512 10 6 0 3.071484 11.759543 5.502917 11 6 0 1.463846 12.145499 4.227255 12 6 0 -0.104886 10.396172 5.145340 13 6 0 -0.064467 9.169036 4.193485 14 6 0 -1.365193 8.319473 4.372201 15 6 0 -1.373765 7.104265 3.433579 16 6 0 -1.499396 7.859342 5.800400 17 6 0 -2.209258 7.235702 8.040583 18 6 0 -0.890952 7.007108 7.765356 19 6 0 2.997831 4.744099 11.268377 20 6 0 0.109674 6.428943 8.681403 21 6 0 -0.108378 6.398437 10.064234 22 6 0 0.832836 5.843555 10.916356 23 6 0 2.017491 5.316064 10.389588 24 6 0 2.251234 5.348795 9.010494 25 6 0 1.300556 5.902505 8.167320 26 6 0 0.062516 9.652366 2.751401 27 6 0 1.188052 9.325414 1.997209 28 6 0 1.313354 9.799605 0.701633 29 6 0 0.353054 10.600181 0.105828 30 6 0 -0.775497 10.932516 0.846856 31 6 0 -0.899191 10.457719 2.141299 32 1 0 4.042615 11.816910 5.973899 33 1 0 0.794251 12.524910 3.468889 34 1 0 0.904583 7.946456 5.320472 35 1 0 -2.219783 8.957070 4.135872 36 1 0 -2.757773 7.022097 8.945805 37 1 0 -1.011528 6.825593 10.485869 38 1 0 0.658266 5.825409 11.985913 39 1 0 3.169921 4.940253 8.605371 40 1 0 1.475351 5.924155 7.098162 41 1 0 1.961348 8.705390 2.430242 42 1 0 0.485573 10.953692 -0.909409 43 1 0 -1.558811 11.555786 0.432513 44 1 0 -0.946253 11.045156 4.900756 45 1 0 -0.210229 10.061489 6.177655 46 1 0 -0.494600 6.482336 3.614707 47 1 0 -2.270379 6.502921 3.599991 48 1 0 -1.365046 7.426669 2.390004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904218 0.000000 3 F 8.727977 5.419683 0.000000 4 O 4.649155 4.244125 4.789966 0.000000 5 N 5.471857 3.865873 5.515383 2.843584 0.000000 6 N 5.993673 5.175336 6.092257 3.092435 1.352359 7 N 7.660594 5.274383 5.430580 4.464486 2.190562 8 N 2.553183 5.243554 7.421303 2.764411 4.375617 9 N 9.348856 12.642917 13.126096 8.980260 10.105318 10 C 7.269005 5.813952 5.996828 4.048308 2.083785 11 C 6.607164 3.969926 5.092237 3.780249 1.344173 12 C 4.096410 3.020890 5.802511 2.419221 1.447666 13 C 4.035569 2.883998 4.879473 1.404478 2.488596 14 C 2.848921 2.997879 5.891248 2.441321 3.846283 15 C 3.717724 3.808974 5.631725 2.953898 5.045659 16 C 1.733256 4.215169 7.178935 2.944298 4.280007 17 C 1.718009 6.318606 9.539275 4.985292 5.939838 18 C 2.539609 6.326722 8.790566 4.077946 5.343068 19 C 8.191606 11.531805 12.233052 7.951265 9.114178 20 C 3.986074 7.607055 9.482216 4.744681 6.035682 21 C 4.704312 8.679849 10.820010 6.054446 7.004781 22 C 6.078624 9.902085 11.610671 6.935274 7.903274 23 C 6.760618 10.171892 11.195950 6.737074 7.951227 24 C 6.292512 9.279620 9.909291 5.591259 7.112280 25 C 4.975490 7.966991 8.981275 4.462838 6.105945 26 C 5.265217 2.373881 3.622785 2.358833 2.976200 27 C 6.429389 3.622420 2.346920 2.646329 3.596858 28 C 7.599752 4.074799 1.344893 4.030589 4.596125 29 C 7.843565 3.614755 2.351570 4.944246 5.068960 30 C 6.923839 2.342252 3.608209 4.795894 4.647067 31 C 5.599968 1.354614 4.065354 3.685075 3.637945 32 H 8.069614 6.888763 6.622468 4.774571 3.125379 33 H 6.765368 3.343742 4.897690 4.260472 2.133172 34 H 4.126945 4.781707 5.735809 0.974273 3.238967 35 H 2.848870 2.275511 6.230794 3.357467 4.114774 36 H 2.453894 7.229377 10.618136 6.047837 6.865098 37 H 4.432352 8.683958 11.343047 6.555770 7.251192 38 H 6.777327 10.756415 12.649775 7.952096 8.740959 39 H 7.114978 9.724775 9.753949 5.780307 7.444347 40 H 4.914952 7.361380 7.989371 3.627608 5.630311 41 H 6.571664 4.511202 2.587081 2.247778 3.718915 42 H 8.877738 4.500886 2.596535 5.987674 6.030849 43 H 7.363192 2.555098 4.506536 5.765312 5.380513 44 H 4.130743 2.333239 6.146511 3.360560 2.075362 45 H 3.541988 3.867955 6.737291 2.709356 2.045900 46 H 4.208351 4.652214 5.517031 2.616001 5.170125 47 H 3.467282 4.384603 6.609523 3.938454 5.954741 48 H 4.613234 3.474680 4.914462 3.348220 5.237584 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473423 6.432161 0.000000 9 N 9.129333 11.227938 7.624286 0.000000 10 C 1.320055 1.359440 5.759855 9.918023 0.000000 11 C 2.203395 1.321519 5.650045 11.284106 2.088247 12 C 2.438261 3.602036 3.345542 9.962291 3.475049 13 C 3.300525 4.376050 2.955621 9.967335 4.273116 14 C 4.630550 5.868227 2.474317 10.036594 5.726840 15 C 5.748342 6.878749 3.182287 10.375205 6.761214 16 C 4.757189 6.436899 1.302955 8.885037 6.016063 17 C 6.084024 8.071781 2.305143 7.760270 7.402102 18 C 5.281172 7.384963 1.379649 6.862048 6.588259 19 C 8.207109 10.361584 6.482042 1.159860 9.080881 20 C 5.645893 7.873338 2.463315 5.387458 6.876800 21 C 6.530912 8.781910 3.726327 4.831212 7.723897 22 C 7.238312 9.493764 4.871028 3.508709 8.325609 23 C 7.162337 9.377890 5.079526 2.595297 8.155297 24 C 6.362772 8.530015 4.247539 3.509261 7.353475 25 C 5.553509 7.738779 2.868479 4.832017 6.673838 26 C 3.992999 4.275855 4.420603 11.308225 4.589654 27 C 4.332985 4.331930 5.187446 11.481911 4.665006 28 C 5.394726 4.861474 6.538505 12.796398 5.475830 29 C 6.088572 5.318804 7.208855 13.881452 6.153255 30 C 5.852471 5.269325 6.681942 13.747316 6.096076 31 C 4.873164 4.766449 5.351270 12.525982 5.362973 32 H 2.099299 2.151369 6.393884 9.638385 1.080838 33 H 3.231554 2.148745 6.124069 12.220358 3.147832 34 H 3.266725 5.016072 1.926162 8.129218 4.389576 35 H 5.106443 6.101013 3.316518 10.930728 6.141675 36 H 6.955781 8.969605 3.347921 7.718644 8.262996 37 H 6.896321 9.101502 4.065801 5.634879 8.114472 38 H 8.056777 10.296000 5.827848 3.491337 9.114099 39 H 6.623842 8.678268 4.887656 3.492273 7.492504 40 H 5.165670 7.236242 2.525480 5.645530 6.256533 41 H 4.125807 4.411714 4.937674 10.680895 4.472313 42 H 7.024595 6.025545 8.283561 14.883936 6.960909 43 H 6.651536 5.946578 7.440743 14.657068 6.869509 44 H 3.262690 3.968789 4.036910 10.875145 4.124943 45 H 2.522493 4.196087 2.737477 9.113496 3.756101 46 H 5.645148 6.910149 3.002192 9.651522 6.643132 47 H 6.656296 7.875475 3.486544 10.576337 7.732315 48 H 6.074647 6.861047 4.184810 11.331481 6.938791 11 12 13 14 15 11 C 0.000000 12 C 2.522686 0.000000 13 C 3.346074 1.553552 0.000000 14 C 4.760561 2.549274 1.563837 0.000000 15 C 5.839178 3.921330 2.560273 1.535518 0.000000 16 C 5.443044 2.968042 2.521209 1.506480 2.487521 17 C 7.220753 4.774871 4.810205 3.917146 4.683995 18 C 6.668305 4.355243 4.256204 3.668884 4.359684 19 C 10.330113 8.891814 8.888859 8.909350 9.277138 20 C 7.372397 5.318711 5.261163 4.931385 5.495117 21 C 8.340919 6.338566 6.491829 6.137525 6.787119 22 C 9.211772 7.410147 7.553871 7.333994 7.902559 23 C 9.215316 7.603560 7.587597 7.528079 7.942566 24 C 8.348326 6.779877 6.569649 6.589176 6.879264 25 C 7.384155 5.594700 5.322111 5.229807 5.568170 26 C 3.218320 2.512412 1.526217 2.538099 3.003512 27 C 3.605835 3.567763 2.533157 3.629265 3.682332 28 C 4.237438 4.702534 3.806448 4.778962 4.684976 29 C 4.539606 5.064386 4.351027 5.133803 5.126135 30 C 4.232386 4.383418 3.849073 4.427617 4.658816 31 C 3.575438 3.107888 2.562994 3.125088 3.625032 32 H 3.131898 4.461700 5.200887 6.636406 7.615735 33 H 1.080476 2.854901 3.538973 4.812990 5.838230 34 H 4.374913 2.655336 1.924541 2.488020 3.075796 35 H 4.872736 2.750060 2.166481 1.092111 2.154495 36 H 8.144693 5.732864 5.869224 4.953818 5.683913 37 H 8.578993 6.487857 6.781057 6.303467 7.067083 38 H 10.039386 8.262428 8.510236 8.263374 8.882964 39 H 8.601986 7.243151 6.914377 7.064427 7.216334 40 H 6.851815 5.129289 4.619247 4.608373 4.789498 41 H 3.912942 3.807863 2.725421 3.871177 3.833180 42 H 5.363091 6.108965 5.433882 6.185454 6.093994 43 H 4.887155 5.066492 4.698357 5.102191 5.371841 44 H 2.733666 1.090367 2.190344 2.807887 4.226819 45 H 3.309031 1.090314 2.180515 2.761924 4.198683 46 H 6.023466 4.220525 2.781790 2.169517 1.092033 47 H 6.795336 4.715387 3.510905 2.171528 1.092348 48 H 5.800473 4.242385 2.824871 2.173984 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734893 6.613661 5.702192 0.000000 20 C 3.596572 2.537509 1.474676 4.227598 0.000000 21 C 4.716934 3.034777 2.503546 3.719587 1.400250 22 C 5.972915 4.411630 3.775460 2.453554 2.420880 23 C 6.316440 5.202715 4.266763 1.435437 2.792161 24 C 5.538482 4.939345 3.764798 2.453793 2.421012 25 C 4.155870 3.756629 2.486851 3.720108 1.399863 26 C 3.866639 6.243129 5.748585 10.258949 6.749637 27 C 4.882213 7.240924 6.555022 10.498490 7.364162 28 C 6.137883 8.534787 7.909058 11.834343 8.745681 29 C 6.585736 8.991412 8.551379 12.879869 9.539336 30 C 5.874183 8.214123 7.955364 12.694196 9.079969 31 C 4.527784 6.848301 6.598243 11.451453 7.747374 32 H 6.812220 8.021506 7.119241 8.896500 7.199222 33 H 5.697744 7.609019 7.193447 11.235159 8.049830 34 H 2.452965 4.195257 3.175497 7.072083 3.772345 35 H 2.120051 4.267316 4.329123 9.790059 5.699092 36 H 3.489708 1.079779 2.208779 6.611399 2.940067 37 H 4.822891 2.753574 2.729226 4.584746 2.161139 38 H 6.859517 5.077130 4.648612 2.675380 3.403674 39 H 6.179925 5.875682 4.633379 2.675760 3.403982 40 H 3.778658 4.023015 2.686508 4.593601 2.150938 41 H 4.904132 7.143519 6.283567 9.740572 6.905644 42 H 7.650924 10.059220 9.629221 13.898523 10.611236 43 H 6.517778 8.773194 8.654889 13.585949 9.854570 44 H 3.356299 5.095649 4.951245 9.788039 6.059513 45 H 2.579482 3.930864 3.509049 8.030052 4.423402 46 H 2.771825 4.805829 4.202425 8.590530 5.102882 47 H 2.697423 4.501063 4.416706 9.468455 5.611673 48 H 3.440357 5.716486 5.412505 10.249701 6.538498 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399692 0.000000 24 C 2.789245 2.426716 1.399146 0.000000 25 C 2.414400 2.789164 2.407569 1.386120 0.000000 26 C 8.005922 9.042506 8.998185 7.904900 6.702714 27 C 8.678987 9.581268 9.337820 8.132036 7.056857 28 C 10.062186 10.964571 10.698338 9.472408 8.421641 29 C 10.818383 11.820456 11.681094 10.510624 9.378356 30 C 10.293833 11.396451 11.419679 10.343309 9.121415 31 C 8.937341 10.064395 10.147804 9.122068 7.867769 32 H 7.957477 8.391158 8.115444 7.366578 6.878239 33 H 9.046933 10.005336 10.067763 9.183072 8.135591 34 H 5.091732 5.978400 5.818373 4.709307 3.526907 35 H 6.793388 8.061478 8.385725 7.534692 6.162445 36 H 2.942640 4.261984 5.272401 5.281504 4.281303 37 H 1.084397 2.133400 3.385691 3.873407 3.401983 38 H 2.146847 1.083862 2.157586 3.408494 3.873001 39 H 3.873219 3.408603 2.157026 1.083982 2.147637 40 H 3.395692 3.872716 3.390749 2.142439 1.083568 41 H 8.239153 9.026504 8.651120 7.392597 6.419258 42 H 11.896385 12.887312 12.719943 11.529826 10.419486 43 H 11.021437 12.176228 12.282810 11.252775 9.998140 44 H 6.996824 8.149188 8.469567 7.717668 6.493493 45 H 5.341706 6.429171 6.724744 6.024389 4.851637 46 H 6.461626 7.448773 7.319140 6.159467 4.927989 47 H 6.817009 7.974579 8.117456 7.144966 5.828599 48 H 7.844124 8.946263 8.938096 7.824700 6.542621 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825212 2.428904 1.384948 0.000000 30 C 2.443020 2.785968 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720498 2.394067 1.384311 32 H 5.559761 5.492735 6.270182 7.037581 7.091046 33 H 3.049875 3.543684 3.918478 3.899925 3.445996 34 H 3.196768 3.609148 4.993489 5.876984 5.634933 35 H 2.758457 4.040161 4.998692 5.055745 4.099509 36 H 7.296778 8.316116 9.604947 10.031207 9.209439 37 H 8.304589 9.118366 10.487188 11.129009 10.480129 38 H 10.013827 10.597401 11.981585 12.807342 12.337618 39 H 8.131970 8.174671 9.461989 10.593005 10.567313 40 H 5.898304 6.137656 7.480705 8.486313 8.320387 41 H 2.146036 1.081634 2.145994 3.402901 3.867496 42 H 3.908191 3.404878 2.147694 1.083161 2.162224 43 H 3.410125 3.868862 3.377267 2.162205 1.083386 44 H 2.752672 3.992913 4.928474 4.987738 4.059058 45 H 3.461356 4.469130 5.690053 6.121646 5.430988 46 H 3.332381 3.678411 4.770636 5.476074 5.248239 47 H 4.010175 4.743008 5.666723 5.989917 5.425471 48 H 2.668757 3.205906 3.956671 4.270890 3.875544 31 32 33 34 35 31 C 0.000000 32 H 6.399818 0.000000 33 H 2.983877 4.162717 0.000000 34 H 4.434770 5.025398 4.939917 0.000000 35 H 2.823868 7.125634 4.717918 3.490886 0.000000 36 H 7.845962 8.835595 8.537824 5.235488 5.212390 37 H 9.101473 8.415193 9.218517 5.622201 6.806287 38 H 10.990924 9.137627 10.837043 6.999116 8.928248 39 H 9.422544 7.414489 9.463313 4.995956 8.072184 40 H 7.124756 6.525288 7.563432 2.752392 5.623856 41 H 3.367021 5.154681 4.126698 3.169568 4.522651 42 H 3.386795 7.796000 4.661921 6.930400 6.063028 43 H 2.135603 7.883599 3.961778 6.556502 4.572207 44 H 2.821684 5.161012 2.696157 3.633690 2.562622 45 H 4.113859 4.605399 3.796687 2.539869 3.070330 46 H 4.258908 7.389844 6.180219 2.647828 3.061402 47 H 4.432648 8.586490 6.758217 3.888988 2.512485 48 H 3.076709 7.833347 5.640800 3.742864 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336618 0.000000 38 H 4.726906 2.457379 0.000000 39 H 6.291862 4.957347 4.303484 0.000000 40 H 4.747484 4.298106 4.956560 2.472107 0.000000 41 H 8.219254 8.790037 10.064948 7.332744 5.455359 42 H 11.095133 12.212079 13.878704 11.571439 9.507739 43 H 9.719464 11.124038 13.085630 11.529172 9.238630 44 H 5.985736 7.000176 8.945373 8.242385 6.075970 45 H 4.836377 5.447367 7.241169 6.598960 4.561365 46 H 5.816692 6.899124 8.475715 6.380710 4.040635 47 H 5.393035 7.007435 8.908405 7.555966 5.157777 48 H 6.714305 8.125841 9.936765 8.085727 5.700189 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950474 2.518487 0.000000 44 H 4.475722 5.984689 4.538851 0.000000 45 H 4.538486 7.176812 6.087549 1.771949 0.000000 46 H 3.518040 6.435945 6.082664 4.762063 4.411338 47 H 4.911893 6.909364 6.005888 4.906853 4.853038 48 H 3.563936 5.172118 4.573721 4.424106 4.756278 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774637 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729725 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4754461464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4329898704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000265 -0.000326 0.000276 Rot= 1.000000 0.000009 -0.000007 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3636. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3636. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3634 726. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 7 cycles NFock= 7 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 0.000000260 0.000002030 0.000001290 2 9 0.000000441 0.000001608 0.000000981 3 9 -0.000001480 -0.000000649 -0.000000717 4 8 -0.000000076 0.000000147 -0.000001033 5 7 0.000001860 0.000000222 0.000000761 6 7 0.000002231 -0.000001248 -0.000001317 7 7 0.000002786 -0.000001791 0.000000753 8 7 -0.000000409 0.000000290 0.000000704 9 7 0.000000472 -0.000003349 -0.000001565 10 6 0.000002125 -0.000001383 0.000000025 11 6 0.000001090 -0.000000862 -0.000001063 12 6 0.000000309 0.000000365 0.000000544 13 6 -0.000000322 -0.000000058 -0.000000821 14 6 -0.000000864 0.000000955 0.000000542 15 6 -0.000001513 0.000001594 0.000000666 16 6 0.000000058 0.000000912 0.000000726 17 6 -0.000000184 0.000001358 0.000000735 18 6 0.000000071 0.000000433 -0.000000467 19 6 -0.000001756 -0.000001674 -0.000002570 20 6 0.000000003 -0.000000469 -0.000000031 21 6 0.000000299 -0.000000607 -0.000000160 22 6 0.000002186 -0.000001963 -0.000000845 23 6 -0.000000181 -0.000001560 -0.000001189 24 6 -0.000000398 -0.000001939 0.000000149 25 6 -0.000000539 -0.000000905 -0.000000614 26 6 -0.000001285 0.000001256 0.000000171 27 6 -0.000000988 -0.000000060 -0.000000349 28 6 -0.000000929 0.000000136 -0.000000081 29 6 -0.000000936 0.000000702 0.000000426 30 6 -0.000000379 0.000001404 0.000001002 31 6 0.000000382 0.000001163 0.000001100 32 1 0.000002182 -0.000002510 -0.000001129 33 1 0.000001362 -0.000000075 0.000000128 34 1 -0.000000173 -0.000000903 0.000000388 35 1 -0.000000202 0.000002039 0.000001125 36 1 0.000000292 0.000001573 0.000001128 37 1 0.000000914 0.000000271 0.000000222 38 1 0.000000904 -0.000001042 -0.000000650 39 1 -0.000001319 -0.000002056 -0.000001569 40 1 -0.000001042 -0.000000899 -0.000001035 41 1 -0.000000970 -0.000000769 -0.000000751 42 1 -0.000001029 0.000000768 0.000000196 43 1 0.000000065 0.000001825 0.000001109 44 1 0.000001333 0.000001093 0.000000953 45 1 0.000001368 0.000000152 0.000000613 46 1 -0.000002024 0.000000730 0.000000182 47 1 -0.000002058 0.000002071 0.000000794 48 1 -0.000001937 0.000001675 0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003349 RMS 0.000001159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001657 RMS 0.000000286 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 DE= -7.17D-08 DEPred=-7.18D-08 R= 9.99D-01 Trust test= 9.99D-01 RLast= 4.91D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00209 0.00239 0.00343 0.00433 0.00555 Eigenvalues --- 0.00819 0.00951 0.01026 0.01534 0.01588 Eigenvalues --- 0.01756 0.01864 0.01912 0.01995 0.02038 Eigenvalues --- 0.02081 0.02099 0.02143 0.02157 0.02183 Eigenvalues --- 0.02201 0.02228 0.02237 0.02297 0.02304 Eigenvalues --- 0.02330 0.02367 0.02440 0.02522 0.02684 Eigenvalues --- 0.02760 0.03299 0.03684 0.04434 0.04751 Eigenvalues --- 0.04898 0.05259 0.05344 0.05449 0.05598 Eigenvalues --- 0.05712 0.06110 0.06283 0.06373 0.06927 Eigenvalues --- 0.07779 0.08011 0.08719 0.09265 0.11857 Eigenvalues --- 0.12214 0.13082 0.14205 0.14441 0.15099 Eigenvalues --- 0.15420 0.15470 0.15741 0.15885 0.15943 Eigenvalues --- 0.15972 0.16005 0.16146 0.16328 0.16383 Eigenvalues --- 0.17780 0.18168 0.19044 0.19560 0.20756 Eigenvalues --- 0.21820 0.21904 0.22073 0.22353 0.22769 Eigenvalues --- 0.23007 0.23470 0.23742 0.24034 0.24593 Eigenvalues --- 0.24662 0.24846 0.25247 0.26561 0.27861 Eigenvalues --- 0.28371 0.29550 0.30437 0.30745 0.32103 Eigenvalues --- 0.32376 0.33376 0.34288 0.34434 0.34453 Eigenvalues --- 0.34599 0.34691 0.35178 0.35393 0.35463 Eigenvalues --- 0.35532 0.35539 0.35632 0.35645 0.35751 Eigenvalues --- 0.35855 0.36006 0.36776 0.36869 0.37644 Eigenvalues --- 0.38701 0.39338 0.40565 0.41682 0.41980 Eigenvalues --- 0.42930 0.43641 0.43776 0.44415 0.45088 Eigenvalues --- 0.46005 0.46357 0.46636 0.47300 0.47918 Eigenvalues --- 0.48535 0.48859 0.49335 0.50149 0.51739 Eigenvalues --- 0.52854 0.53136 0.54771 0.55358 0.60336 Eigenvalues --- 0.62114 0.65355 1.26364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 124 123 122 121 120 RFO step: Lambda=-4.02372131D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.73078 0.01178 0.03040 0.22211 0.00492 Iteration 1 RMS(Cart)= 0.00005025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86030 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 -0.00001 2.14640 A41 2.15191 0.00000 0.00000 0.00000 0.00001 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 -0.00001 -3.11310 D5 1.26449 0.00000 0.00000 -0.00001 -0.00001 1.26449 D6 -0.84894 0.00000 0.00000 -0.00001 0.00000 -0.84895 D7 -2.94998 0.00000 0.00000 -0.00001 -0.00001 -2.94998 D8 0.00507 0.00000 0.00000 0.00001 0.00001 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 -0.00001 -0.00001 -0.00609 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06780 0.00000 0.00000 0.00000 0.00001 0.06781 D14 -1.58256 0.00000 -0.00001 -0.00001 -0.00003 -1.58259 D15 2.55901 0.00000 -0.00002 -0.00002 -0.00003 2.55897 D16 0.51531 0.00000 -0.00002 -0.00002 -0.00003 0.51527 D17 1.48605 0.00000 -0.00002 -0.00002 -0.00004 1.48601 D18 -0.65557 0.00000 -0.00002 -0.00002 -0.00004 -0.65561 D19 -2.69927 0.00000 -0.00002 -0.00002 -0.00004 -2.69932 D20 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13533 0.00000 0.00000 0.00000 -0.00001 -3.13534 D24 0.00411 0.00000 0.00000 0.00001 0.00001 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13631 0.00000 0.00000 0.00001 0.00001 -3.13630 D30 0.95276 0.00000 -0.00002 -0.00001 -0.00003 0.95273 D31 3.07489 0.00000 -0.00002 -0.00001 -0.00003 3.07486 D32 -1.09199 0.00000 -0.00002 -0.00001 -0.00003 -1.09202 D33 3.07684 0.00000 -0.00001 -0.00001 -0.00003 3.07682 D34 -1.08421 0.00000 -0.00001 -0.00001 -0.00003 -1.08424 D35 1.03210 0.00000 -0.00001 -0.00001 -0.00003 1.03207 D36 -1.11119 0.00000 -0.00001 -0.00001 -0.00002 -1.11122 D37 1.01094 0.00000 -0.00001 -0.00001 -0.00002 1.01091 D38 3.12725 0.00000 -0.00001 -0.00001 -0.00002 3.12722 D39 -1.04232 0.00000 0.00000 -0.00001 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 -0.00001 0.00000 1.08946 D41 -3.13059 0.00000 0.00000 -0.00001 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 -0.00001 0.00000 3.12830 D43 -1.02310 0.00000 0.00001 -0.00001 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 -0.00001 0.00000 1.04003 D45 1.02373 0.00000 0.00000 -0.00001 0.00000 1.02373 D46 -3.12767 0.00000 0.00001 -0.00001 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 -0.00001 0.00000 -1.06454 D48 -0.02880 0.00000 0.00000 0.00001 0.00001 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00001 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00001 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00001 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00704 0.00000 0.00000 0.00002 0.00002 1.00706 D55 3.10350 0.00000 0.00000 0.00002 0.00002 3.10352 D56 -1.08918 0.00000 0.00000 0.00002 0.00002 -1.08916 D57 -1.13155 0.00000 0.00000 0.00002 0.00002 -1.13153 D58 0.96492 0.00000 0.00000 0.00002 0.00002 0.96494 D59 3.05542 0.00000 0.00000 0.00002 0.00002 3.05544 D60 3.08500 0.00000 0.00000 0.00002 0.00002 3.08502 D61 -1.10171 0.00000 0.00000 0.00002 0.00002 -1.10170 D62 0.98879 0.00000 0.00000 0.00002 0.00002 0.98881 D63 2.36965 0.00000 0.00000 0.00001 0.00001 2.36967 D64 -0.78753 0.00000 0.00000 0.00002 0.00002 -0.78751 D65 -1.76459 0.00000 0.00001 0.00001 0.00002 -1.76458 D66 1.36141 0.00000 0.00000 0.00002 0.00002 1.36143 D67 0.30962 0.00000 0.00001 0.00001 0.00002 0.30964 D68 -2.84756 0.00000 0.00000 0.00002 0.00002 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13765 0.00000 0.00000 -0.00001 -0.00001 3.13764 D71 3.10444 0.00000 0.00000 0.00000 0.00001 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00001 0.00002 0.00003 2.83199 D74 -0.30742 0.00000 0.00001 0.00002 0.00003 -0.30739 D75 -0.32084 0.00000 0.00001 0.00002 0.00004 -0.32080 D76 2.82297 0.00000 0.00001 0.00003 0.00004 2.82301 D77 3.13258 0.00000 0.00000 0.00001 0.00001 3.13259 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 -0.00001 -0.00001 -3.13623 D82 -0.00115 0.00000 0.00000 -0.00001 -0.00001 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02213 0.00000 -0.00001 0.00000 -0.00001 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13279 0.00000 0.00000 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13175 0.00000 0.00000 0.00001 0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-7.017309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927735 6.677290 2 9 0 -2.006960 10.812351 2.835636 3 9 0 2.412120 9.469350 -0.000038 4 8 0 1.072984 8.393432 4.471296 5 7 0 1.117227 11.169764 5.084399 6 7 0 2.151829 10.906627 5.914599 7 7 0 2.699514 12.551021 4.462258 8 7 0 -0.511398 7.358184 6.486240 9 7 0 3.789811 4.281812 11.978533 10 6 0 3.071502 11.759463 5.502997 11 6 0 1.463919 12.145434 4.227267 12 6 0 -0.104887 10.396161 5.145335 13 6 0 -0.064477 9.169031 4.193470 14 6 0 -1.365204 8.319474 4.372192 15 6 0 -1.373793 7.104273 3.433562 16 6 0 -1.499400 7.859333 5.800389 17 6 0 -2.209262 7.235681 8.040568 18 6 0 -0.890953 7.007099 7.765344 19 6 0 2.997854 4.744174 11.268392 20 6 0 0.109677 6.428948 8.681396 21 6 0 -0.108397 6.398407 10.064224 22 6 0 0.832825 5.843547 10.916351 23 6 0 2.017508 5.316113 10.389596 24 6 0 2.251273 5.348876 9.010507 25 6 0 1.300588 5.902564 8.167326 26 6 0 0.062498 9.652370 2.751389 27 6 0 1.188028 9.325415 1.997188 28 6 0 1.313328 9.799614 0.701614 29 6 0 0.353030 10.600201 0.105821 30 6 0 -0.775515 10.932539 0.846856 31 6 0 -0.899207 10.457734 2.141297 32 1 0 4.042618 11.816814 5.974011 33 1 0 0.794360 12.524845 3.468869 34 1 0 0.904584 7.946446 5.320445 35 1 0 -2.219792 8.957079 4.135875 36 1 0 -2.757780 7.022075 8.945788 37 1 0 -1.011570 6.825522 10.485851 38 1 0 0.658237 5.825376 11.985905 39 1 0 3.169983 4.940378 8.605393 40 1 0 1.475401 5.924239 7.098171 41 1 0 1.961321 8.705381 2.430210 42 1 0 0.485545 10.953717 -0.909415 43 1 0 -1.558827 11.555815 0.432519 44 1 0 -0.946237 11.045165 4.900748 45 1 0 -0.210247 10.061470 6.177646 46 1 0 -0.494641 6.482325 3.614691 47 1 0 -2.270419 6.502945 3.599965 48 1 0 -1.365062 7.426685 2.389990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904222 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649160 4.244127 4.789960 0.000000 5 N 5.471855 3.865905 5.515402 2.843567 0.000000 6 N 5.993641 5.175367 6.092327 3.092439 1.352358 7 N 7.660594 5.274444 5.430597 4.464440 2.190561 8 N 2.553183 5.243557 7.421306 2.764417 4.375583 9 N 9.348856 12.642906 13.126110 8.980266 10.105231 10 C 7.268981 5.814001 5.996899 4.048290 2.083785 11 C 6.607180 3.969980 5.092212 3.780198 1.344173 12 C 4.096417 3.020895 5.802514 2.419221 1.447666 13 C 4.035571 2.884000 4.879471 1.404478 2.488596 14 C 2.848917 2.997882 5.891247 2.441322 3.846279 15 C 3.717709 3.808971 5.631726 2.953903 5.045658 16 C 1.733256 4.215174 7.178934 2.944301 4.279992 17 C 1.718009 6.318608 9.539277 4.985301 5.939821 18 C 2.539609 6.326724 8.790571 4.077955 5.343037 19 C 8.191606 11.531796 12.233066 7.951271 9.114096 20 C 3.986074 7.607055 9.482225 4.744692 6.035635 21 C 4.704309 8.679857 10.820031 6.054471 7.004760 22 C 6.078623 9.902088 11.610693 6.935295 7.903237 23 C 6.760619 10.171887 11.195963 6.737083 7.951154 24 C 6.292517 9.279609 9.909294 5.591254 7.112181 25 C 4.975496 7.966981 8.981275 4.462830 6.105854 26 C 5.265218 2.373880 3.622785 2.358833 2.976218 27 C 6.429387 3.622419 2.346920 2.646326 3.596874 28 C 7.599751 4.074800 1.344893 4.030585 4.596146 29 C 7.843566 3.614754 2.351570 4.944243 5.068987 30 C 6.923842 2.342252 3.608209 4.795892 4.647097 31 C 5.599971 1.354613 4.065354 3.685075 3.637972 32 H 8.069576 6.888813 6.622566 4.774560 3.125379 33 H 6.765406 3.343802 4.897604 4.260407 2.133173 34 H 4.126955 4.781713 5.735804 0.974274 3.238937 35 H 2.848865 2.275512 6.230796 3.357466 4.114774 36 H 2.453892 7.229376 10.618137 6.047847 6.865081 37 H 4.432345 8.683974 11.343075 6.555805 7.251201 38 H 6.777323 10.756422 12.649802 7.952123 8.740935 39 H 7.114984 9.724757 9.753942 5.780289 7.444223 40 H 4.914962 7.361364 7.989358 3.627578 5.630196 41 H 6.571660 4.511203 2.587079 2.247774 3.718924 42 H 8.877738 4.500886 2.596537 5.987671 6.030879 43 H 7.363198 2.555099 4.506536 5.765311 5.380547 44 H 4.130775 2.333243 6.146500 3.360562 2.075365 45 H 3.541981 3.867949 6.737299 2.709366 2.045897 46 H 4.208327 4.652221 5.517050 2.616018 5.170130 47 H 3.467266 4.384586 6.609520 3.938465 5.954737 48 H 4.613225 3.474676 4.914450 3.348209 5.237580 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473366 6.432108 0.000000 9 N 9.129210 11.227776 7.624287 0.000000 10 C 1.320055 1.359439 5.759792 9.917853 0.000000 11 C 2.203395 1.321520 5.650009 11.283991 2.088249 12 C 2.438259 3.602038 3.345532 9.962256 3.475048 13 C 3.300535 4.376042 2.955622 9.967330 4.273121 14 C 4.630540 5.868223 2.474321 10.036599 5.726833 15 C 5.748343 6.878743 3.182301 10.375241 6.761213 16 C 4.757154 6.436878 1.302955 8.885037 6.016029 17 C 6.083971 8.071754 2.305143 7.760271 7.402050 18 C 5.281108 7.384910 1.379648 6.862048 6.588189 19 C 8.206991 10.361434 6.482042 1.159860 9.080721 20 C 5.645810 7.873256 2.463316 5.387457 6.876702 21 C 6.530854 8.781858 3.726332 4.831210 7.723825 22 C 7.238238 9.493685 4.871031 3.508706 8.325512 23 C 7.162227 9.377758 5.079528 2.595296 8.155153 24 C 6.362636 8.529852 4.247540 3.509260 7.353301 25 C 5.553381 7.738636 2.868478 4.832016 6.673684 26 C 3.993039 4.275874 4.420606 11.308225 4.589694 27 C 4.333042 4.331938 5.187450 11.481919 4.665057 28 C 5.394791 4.861501 6.538509 12.796406 5.475898 29 C 6.088635 5.318856 7.208860 13.881455 6.153331 30 C 5.852523 5.269387 6.681947 13.747313 6.096145 31 C 4.873205 4.766498 5.351274 12.525978 5.363027 32 H 2.099299 2.151369 6.393811 9.638177 1.080838 33 H 3.231555 2.148748 6.124045 12.220259 3.147835 34 H 3.266697 5.016011 1.926171 8.129220 4.389529 35 H 5.106433 6.101025 3.316518 10.930724 6.141675 36 H 6.955725 8.969578 3.347922 7.718649 8.262941 37 H 6.896294 9.101492 4.065807 5.634876 8.114438 38 H 8.056717 10.295939 5.827852 3.491333 9.114019 39 H 6.623680 8.678064 4.887653 3.492273 7.492295 40 H 5.165520 7.236071 2.525476 5.645529 6.256354 41 H 4.125863 4.411700 4.937677 10.680909 4.472353 42 H 7.024662 6.025604 8.283566 14.883941 6.960993 43 H 6.651587 5.946654 7.440749 14.657063 6.869582 44 H 3.262683 3.968800 4.036917 10.875116 4.124943 45 H 2.522476 4.196084 2.737458 9.113463 3.756090 46 H 5.645160 6.910142 3.002200 9.651562 6.643137 47 H 6.656292 7.875468 3.486571 10.576400 7.732312 48 H 6.074652 6.861042 4.184818 11.331510 6.938796 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346059 1.553553 0.000000 14 C 4.760558 2.549271 1.563836 0.000000 15 C 5.839168 3.921328 2.560272 1.535517 0.000000 16 C 5.443035 2.968039 2.521210 1.506480 2.487521 17 C 7.220748 4.774872 4.810209 3.917144 4.683991 18 C 6.668276 4.355237 4.256207 3.668886 4.359691 19 C 10.330007 8.891782 8.888856 8.909356 9.277172 20 C 7.372344 5.318698 5.261166 4.931389 5.495135 21 C 8.340897 6.338574 6.491844 6.137531 6.787131 22 C 9.211727 7.410144 7.553882 7.334001 7.902577 23 C 9.215225 7.603533 7.587596 7.528085 7.942597 24 C 8.348204 6.779832 6.569637 6.589182 6.879305 25 C 7.384048 5.594658 5.322099 5.229812 5.568207 26 C 3.218317 2.512413 1.526217 2.538100 3.003513 27 C 3.605811 3.567766 2.533156 3.629264 3.682333 28 C 4.237425 4.702537 3.806447 4.778963 4.684979 29 C 4.539618 5.064388 4.351027 5.133807 5.126138 30 C 4.232417 4.383419 3.849072 4.427622 4.658820 31 C 3.575467 3.107890 2.562995 3.125092 3.625035 32 H 3.131900 4.461699 5.200895 6.636397 7.615736 33 H 1.080477 2.854904 3.538946 4.812989 5.838214 34 H 4.374859 2.655334 1.924543 2.488026 3.075806 35 H 4.872749 2.750052 2.166477 1.092111 2.154495 36 H 8.144691 5.732865 5.869227 4.953816 5.683908 37 H 8.579009 6.487885 6.781083 6.303473 7.067084 38 H 10.039359 8.262435 8.510252 8.263381 8.882977 39 H 8.601830 7.243089 6.914355 7.064432 7.216382 40 H 6.851678 5.129227 4.619220 4.608378 4.789545 41 H 3.912900 3.807868 2.725420 3.871174 3.833177 42 H 5.363106 6.108967 5.433881 6.185458 6.093998 43 H 4.887203 5.066495 4.698358 5.102197 5.371845 44 H 2.733683 1.090367 2.190348 2.807900 4.226827 45 H 3.309036 1.090314 2.180516 2.761909 4.198672 46 H 6.023455 4.220532 2.781801 2.169517 1.092033 47 H 6.795327 4.715382 3.510904 2.171526 1.092348 48 H 5.800458 4.242377 2.824860 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734893 6.613662 5.702192 0.000000 20 C 3.596573 2.537510 1.474676 4.227597 0.000000 21 C 4.716936 3.034773 2.503547 3.719584 1.400250 22 C 5.972917 4.411628 3.775462 2.453550 2.420880 23 C 6.316441 5.202717 4.266764 1.435436 2.792162 24 C 5.538484 4.939351 3.764800 2.453791 2.421013 25 C 4.155871 3.756636 2.486853 3.720107 1.399863 26 C 3.866640 6.243132 5.748589 10.258950 6.749642 27 C 4.882213 7.240926 6.555027 10.498498 7.364170 28 C 6.137885 8.534789 7.909063 11.834353 8.745690 29 C 6.585739 8.991415 8.551384 12.879874 9.539343 30 C 5.874188 8.214126 7.955368 12.694195 9.079973 31 C 4.527789 6.848304 6.598246 11.451450 7.747378 32 H 6.812178 8.021437 7.119154 8.896305 7.199101 33 H 5.697747 7.609036 7.193435 11.235070 8.049795 34 H 2.452972 4.195270 3.175509 7.072086 3.772356 35 H 2.120051 4.267311 4.329120 9.790056 5.699091 36 H 3.489708 1.079779 2.208781 6.611403 2.940070 37 H 4.822893 2.753563 2.729227 4.584742 2.161139 38 H 6.859518 5.077125 4.648612 2.675375 3.403674 39 H 6.179926 5.875689 4.633380 2.675760 3.403981 40 H 3.778660 4.023026 2.686510 4.593600 2.150938 41 H 4.904130 7.143521 6.283572 9.740586 6.905654 42 H 7.650927 10.059223 9.629226 13.898529 10.611243 43 H 6.517786 8.773199 8.654894 13.585946 9.854574 44 H 3.356318 5.095672 4.951257 9.788015 6.059515 45 H 2.579466 3.930855 3.509035 8.030021 4.423385 46 H 2.771817 4.805815 4.202424 8.590566 5.102896 47 H 2.697429 4.501066 4.416727 9.468514 5.611709 48 H 3.440356 5.716484 5.412510 10.249728 6.538511 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789243 2.426713 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005938 9.042519 8.998189 7.904895 6.702707 27 C 8.679007 9.581287 9.337829 8.132035 7.056853 28 C 10.062205 10.964589 10.698347 9.472408 8.421639 29 C 10.818400 11.820471 11.681100 10.510622 9.378353 30 C 10.293846 11.396461 11.419680 10.343304 9.121410 31 C 8.937353 10.064404 10.147804 9.122061 7.867762 32 H 7.957380 8.391032 8.115268 7.366372 6.878060 33 H 9.046929 10.005310 10.067690 9.182967 8.135501 34 H 5.091757 5.978419 5.818379 4.709299 3.526896 35 H 6.793387 8.061477 8.385724 7.534692 6.162445 36 H 2.942633 4.261982 5.272406 5.281515 4.281315 37 H 1.084397 2.133400 3.385689 3.873405 3.401982 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873217 3.408600 2.157025 1.083981 2.147637 40 H 3.395691 3.872714 3.390748 2.142440 1.083568 41 H 8.239176 9.026527 8.651134 7.392598 6.419256 42 H 11.896401 12.887327 12.719950 11.529826 10.419485 43 H 11.021448 12.176236 12.282810 11.252770 9.998136 44 H 6.996843 8.149195 8.469550 7.717636 6.493466 45 H 5.341712 6.429168 6.724717 6.024344 4.851592 46 H 6.461633 7.448788 7.319172 6.159511 4.928027 47 H 6.817031 7.974612 8.117511 7.145037 5.828665 48 H 7.844133 8.946277 8.938120 7.824731 6.542648 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559808 5.492802 6.270270 7.037674 7.091126 33 H 3.049838 3.543610 3.918407 3.899887 3.445997 34 H 3.196770 3.609146 4.993486 5.876984 5.634934 35 H 2.758456 4.040160 4.998695 5.055749 4.099515 36 H 7.296780 8.316118 9.604949 10.031209 9.209441 37 H 8.304613 9.118394 10.487214 11.129032 10.480150 38 H 10.013844 10.597425 11.981608 12.807361 12.337632 39 H 8.131955 8.174660 9.461980 10.592995 10.567300 40 H 5.898286 6.137639 7.480691 8.486301 8.320375 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752666 3.992905 4.928464 4.987726 4.059048 45 H 3.461357 4.469136 5.690059 6.121648 5.430986 46 H 3.332399 3.678431 4.770658 5.476095 5.248258 47 H 4.010170 4.743005 5.666719 5.989911 5.425463 48 H 2.668748 3.205892 3.956663 4.270887 3.875544 31 32 33 34 35 31 C 0.000000 32 H 6.399877 0.000000 33 H 2.983884 4.162719 0.000000 34 H 4.434773 5.025351 4.939861 0.000000 35 H 2.823872 7.125630 4.717940 3.490890 0.000000 36 H 7.845963 8.835519 8.537846 5.235502 5.212383 37 H 9.101493 8.415136 9.218553 5.622236 6.806286 38 H 10.990936 9.137518 10.837035 6.999141 8.928246 39 H 9.422529 7.414245 9.463171 4.995934 8.072183 40 H 7.124741 6.525089 7.563310 2.752356 5.623857 41 H 3.367021 5.154740 4.126612 3.169564 4.522649 42 H 3.386795 7.796105 4.661886 6.930399 6.063033 43 H 2.135603 7.883682 3.961808 6.556505 4.572214 44 H 2.821676 5.161009 2.696184 3.633696 2.562630 45 H 4.113855 4.605384 3.796699 2.539876 3.070306 46 H 4.258924 7.389850 6.180197 2.647844 3.061403 47 H 4.432639 8.586486 6.758205 3.889009 2.512477 48 H 3.076707 7.833355 5.640774 3.742862 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726898 2.457378 0.000000 39 H 6.291876 4.957345 4.303481 0.000000 40 H 4.747500 4.298105 4.956559 2.472106 0.000000 41 H 8.219257 8.790068 10.064977 7.332734 5.455339 42 H 11.095134 12.212102 13.878724 11.571431 9.507729 43 H 9.719466 11.124057 13.085642 11.529159 9.238620 44 H 5.985757 7.000217 8.945389 8.242335 6.075927 45 H 4.836368 5.447395 7.241176 6.598901 4.561300 46 H 5.816677 6.899119 8.475726 6.380766 4.040688 47 H 5.393037 7.007438 8.908430 7.556050 5.157860 48 H 6.714303 8.125843 9.936776 8.085764 5.700223 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475717 5.984677 4.538843 0.000000 45 H 4.538498 7.176814 6.087546 1.771950 0.000000 46 H 3.518056 6.435965 6.082681 4.762079 4.411337 47 H 4.911891 6.909357 6.005878 4.906858 4.853025 48 H 3.563917 5.172115 4.573724 4.424107 4.756262 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319100 0.0729729 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763070733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338508039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000009 -0.000013 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3671 3670. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000178 0.000001826 0.000001361 2 9 0.000000393 0.000001917 0.000001326 3 9 -0.000001580 -0.000000549 -0.000000680 4 8 -0.000000427 -0.000000293 -0.000000410 5 7 0.000001845 -0.000000449 -0.000000088 6 7 0.000001720 -0.000001433 -0.000000278 7 7 0.000001910 -0.000001499 -0.000000749 8 7 -0.000000323 0.000000381 -0.000000124 9 7 -0.000000054 -0.000003138 -0.000001902 10 6 0.000001956 -0.000001663 -0.000000487 11 6 0.000001699 -0.000000212 0.000000287 12 6 0.000001272 0.000000379 0.000000366 13 6 -0.000000272 0.000000220 0.000000461 14 6 -0.000000511 0.000001233 0.000000490 15 6 -0.000001811 0.000001364 0.000000511 16 6 -0.000000183 0.000001278 0.000000664 17 6 -0.000000003 0.000001283 0.000000843 18 6 -0.000000197 0.000000412 0.000000538 19 6 -0.000000248 -0.000002372 -0.000001762 20 6 -0.000000059 -0.000000408 -0.000000097 21 6 0.000000509 -0.000000333 -0.000000017 22 6 0.000000318 -0.000000926 -0.000000529 23 6 0.000000106 -0.000001924 -0.000001019 24 6 -0.000000650 -0.000001716 -0.000001394 25 6 -0.000000457 -0.000001087 -0.000000770 26 6 -0.000000177 0.000000565 0.000000235 27 6 -0.000000903 -0.000000081 -0.000000164 28 6 -0.000001140 0.000000114 -0.000000336 29 6 -0.000000762 0.000000758 0.000000340 30 6 -0.000000286 0.000001333 0.000000710 31 6 -0.000000147 0.000001162 0.000000651 32 1 0.000002343 -0.000002435 -0.000000957 33 1 0.000001857 -0.000000029 0.000000447 34 1 -0.000000448 -0.000000276 -0.000000245 35 1 -0.000000232 0.000001709 0.000001084 36 1 0.000000511 0.000001427 0.000001011 37 1 0.000000958 0.000000175 0.000000311 38 1 0.000000875 -0.000001086 -0.000000515 39 1 -0.000000993 -0.000002253 -0.000001653 40 1 -0.000000983 -0.000000971 -0.000000862 41 1 -0.000001132 -0.000000560 -0.000000623 42 1 -0.000000977 0.000000787 0.000000286 43 1 -0.000000119 0.000001915 0.000001222 44 1 0.000001273 0.000000875 0.000000854 45 1 0.000001225 0.000000304 0.000000372 46 1 -0.000002009 0.000000842 0.000000039 47 1 -0.000001960 0.000001932 0.000000754 48 1 -0.000001902 0.000001506 0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 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 0.000000339 RMS 0.000000071 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 DE= -9.09D-11 DEPred=-7.02D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00015 0.00077 0.00116 0.00223 0.00575 Eigenvalues --- 0.00653 0.00754 0.01024 0.01130 0.01449 Eigenvalues --- 0.01463 0.01675 0.01877 0.01938 0.02023 Eigenvalues --- 0.02081 0.02092 0.02125 0.02148 0.02174 Eigenvalues --- 0.02192 0.02219 0.02237 0.02249 0.02307 Eigenvalues --- 0.02312 0.02336 0.02418 0.02493 0.02666 Eigenvalues --- 0.02889 0.03313 0.03393 0.04262 0.04468 Eigenvalues --- 0.04748 0.04959 0.05277 0.05419 0.05588 Eigenvalues --- 0.05643 0.05819 0.06138 0.06830 0.07477 Eigenvalues --- 0.07954 0.08380 0.09122 0.09643 0.11976 Eigenvalues --- 0.12286 0.13244 0.13804 0.14423 0.15011 Eigenvalues --- 0.15166 0.15351 0.15730 0.15779 0.15948 Eigenvalues --- 0.15965 0.16013 0.16024 0.16176 0.16435 Eigenvalues --- 0.17187 0.18426 0.19103 0.19332 0.20396 Eigenvalues --- 0.21832 0.21976 0.22147 0.22443 0.22710 Eigenvalues --- 0.23016 0.23082 0.23800 0.24189 0.24540 Eigenvalues --- 0.24809 0.24855 0.25397 0.26589 0.27397 Eigenvalues --- 0.28419 0.28734 0.30042 0.30472 0.31395 Eigenvalues --- 0.32985 0.33478 0.34054 0.34234 0.34548 Eigenvalues --- 0.34647 0.34797 0.35003 0.35346 0.35477 Eigenvalues --- 0.35487 0.35555 0.35608 0.35670 0.35740 Eigenvalues --- 0.35890 0.36086 0.36369 0.37069 0.37777 Eigenvalues --- 0.38222 0.39683 0.40853 0.41725 0.42149 Eigenvalues --- 0.42821 0.43341 0.44080 0.44695 0.44896 Eigenvalues --- 0.46115 0.46245 0.46639 0.47346 0.48021 Eigenvalues --- 0.48881 0.49173 0.49994 0.50620 0.50759 Eigenvalues --- 0.51869 0.53210 0.54257 0.56023 0.60083 Eigenvalues --- 0.62430 0.66886 1.26363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 125 124 123 122 121 RFO step: Lambda=-4.06210898D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.69493 0.30481 0.00794 -0.01633 0.00865 Iteration 1 RMS(Cart)= 0.00006791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86030 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00001 0.00001 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00001 2.10973 A44 2.24729 0.00000 0.00000 0.00000 -0.00001 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 -0.00002 -0.00002 3.12760 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 -0.00001 -0.00001 -3.11310 D5 1.26449 0.00000 0.00000 -0.00003 -0.00002 1.26446 D6 -0.84895 0.00000 0.00000 -0.00003 -0.00003 -0.84898 D7 -2.94998 0.00000 0.00000 -0.00003 -0.00003 -2.95001 D8 0.00508 0.00000 0.00000 -0.00001 -0.00001 0.00507 D9 3.08667 0.00000 0.00000 0.00000 0.00001 3.08668 D10 -0.00609 0.00000 0.00000 0.00001 0.00001 -0.00607 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 -0.00002 -0.00002 0.06779 D14 -1.58259 0.00000 0.00001 0.00001 0.00002 -1.58257 D15 2.55897 0.00000 0.00001 0.00001 0.00002 2.55900 D16 0.51527 0.00000 0.00001 0.00001 0.00003 0.51530 D17 1.48601 0.00000 0.00001 0.00002 0.00003 1.48604 D18 -0.65561 0.00000 0.00002 0.00003 0.00004 -0.65557 D19 -2.69932 0.00000 0.00002 0.00003 0.00004 -2.69927 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00001 0.00001 3.13200 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 -0.00001 -0.00001 0.00411 D25 3.13783 0.00000 0.00000 0.00000 0.00001 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00002 0.00002 -3.13582 D28 0.01515 0.00000 0.00000 0.00000 0.00001 0.01516 D29 -3.13630 0.00000 0.00000 0.00002 0.00002 -3.13628 D30 0.95273 0.00000 0.00001 -0.00003 -0.00002 0.95271 D31 3.07486 0.00000 0.00001 -0.00002 -0.00001 3.07485 D32 -1.09202 0.00000 0.00001 -0.00002 -0.00001 -1.09203 D33 3.07682 0.00000 0.00001 -0.00003 -0.00002 3.07679 D34 -1.08424 0.00000 0.00001 -0.00003 -0.00002 -1.08426 D35 1.03207 0.00000 0.00001 -0.00003 -0.00002 1.03205 D36 -1.11122 0.00000 0.00001 -0.00003 -0.00002 -1.11124 D37 1.01091 0.00000 0.00001 -0.00003 -0.00002 1.01089 D38 3.12722 0.00000 0.00001 -0.00003 -0.00002 3.12720 D39 -1.04233 0.00000 0.00000 0.00001 0.00001 -1.04232 D40 1.08946 0.00000 0.00000 0.00001 0.00001 1.08947 D41 -3.13060 0.00000 0.00000 0.00001 0.00001 -3.13058 D42 3.12830 0.00000 0.00000 0.00001 0.00001 3.12831 D43 -1.02310 0.00000 0.00000 0.00000 0.00001 -1.02309 D44 1.04003 0.00000 0.00000 0.00000 0.00001 1.04004 D45 1.02373 0.00000 0.00000 0.00001 0.00001 1.02374 D46 -3.12767 0.00000 0.00000 0.00001 0.00001 -3.12766 D47 -1.06454 0.00000 0.00000 0.00001 0.00001 -1.06453 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 -0.00001 0.00000 -0.00002 1.00704 D55 3.10352 0.00000 -0.00001 0.00000 -0.00001 3.10351 D56 -1.08916 0.00000 -0.00001 0.00000 -0.00001 -1.08917 D57 -1.13153 0.00000 -0.00001 0.00000 -0.00002 -1.13154 D58 0.96494 0.00000 -0.00001 0.00000 -0.00001 0.96492 D59 3.05544 0.00000 -0.00001 0.00000 -0.00001 3.05543 D60 3.08502 0.00000 -0.00001 0.00000 -0.00001 3.08501 D61 -1.10170 0.00000 -0.00001 0.00000 -0.00001 -1.10171 D62 0.98881 0.00000 -0.00001 0.00000 -0.00001 0.98880 D63 2.36967 0.00000 -0.00002 0.00007 0.00006 2.36973 D64 -0.78751 0.00000 -0.00001 0.00005 0.00004 -0.78748 D65 -1.76458 0.00000 -0.00002 0.00007 0.00006 -1.76452 D66 1.36143 0.00000 -0.00001 0.00005 0.00003 1.36146 D67 0.30964 0.00000 -0.00002 0.00007 0.00005 0.30969 D68 -2.84754 0.00000 -0.00001 0.00005 0.00003 -2.84751 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 -0.00002 -0.00002 3.13762 D71 3.10445 0.00000 0.00000 0.00001 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 -0.00001 -0.00001 -0.02645 D73 2.83199 0.00000 -0.00002 -0.00006 -0.00008 2.83191 D74 -0.30739 0.00000 -0.00002 -0.00004 -0.00006 -0.30745 D75 -0.32080 0.00000 -0.00002 -0.00004 -0.00006 -0.32086 D76 2.82301 0.00000 -0.00002 -0.00002 -0.00004 2.82297 D77 3.13259 0.00000 0.00000 0.00002 0.00002 3.13261 D78 -0.02753 0.00000 0.00000 0.00001 0.00001 -0.02752 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 -0.00001 -0.00001 3.11185 D81 -3.13623 0.00000 0.00000 -0.00002 -0.00002 -3.13625 D82 -0.00116 0.00000 0.00000 -0.00001 -0.00001 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00001 0.00001 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 -0.00001 -0.00001 3.13920 D87 -3.11603 0.00000 0.00000 0.00001 0.00001 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 -0.00001 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00039 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00001 0.00001 -3.13155 D93 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 -0.00001 -0.00001 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 -0.00001 -0.00001 -3.13508 D99 3.13840 0.00000 0.00000 0.00001 0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 -0.00001 -0.00001 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 -0.00001 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00001 0.00000 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00001 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000410 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.268501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992936 7.927636 6.677240 2 9 0 -2.006958 10.812379 2.835678 3 9 0 2.412082 9.469384 -0.000063 4 8 0 1.072973 8.393392 4.471264 5 7 0 1.117269 11.169699 5.084421 6 7 0 2.151874 10.906516 5.914602 7 7 0 2.699574 12.550948 4.462311 8 7 0 -0.511410 7.358173 6.486222 9 7 0 3.789861 4.282029 11.978592 10 6 0 3.071559 11.759348 5.503019 11 6 0 1.463967 12.145397 4.227324 12 6 0 -0.104863 10.396125 5.145347 13 6 0 -0.064481 9.169010 4.193463 14 6 0 -1.365217 8.319465 4.372176 15 6 0 -1.373817 7.104276 3.433531 16 6 0 -1.499416 7.859306 5.800365 17 6 0 -2.209299 7.235576 8.040516 18 6 0 -0.890977 7.007048 7.765312 19 6 0 2.997890 4.744332 11.268427 20 6 0 0.109659 6.428931 8.681378 21 6 0 -0.108409 6.398439 10.064206 22 6 0 0.832828 5.843630 10.916352 23 6 0 2.017521 5.316203 10.389611 24 6 0 2.251279 5.348917 9.010519 25 6 0 1.300577 5.902551 8.167321 26 6 0 0.062487 9.652377 2.751390 27 6 0 1.188006 9.325423 1.997171 28 6 0 1.313299 9.799648 0.701607 29 6 0 0.353007 10.600259 0.105839 30 6 0 -0.775528 10.932596 0.846891 31 6 0 -0.899213 10.457765 2.141323 32 1 0 4.042683 11.816661 5.974022 33 1 0 0.794406 12.524845 3.468946 34 1 0 0.904584 7.946412 5.320418 35 1 0 -2.219799 8.957081 4.135867 36 1 0 -2.757820 7.021932 8.945725 37 1 0 -1.011586 6.825560 10.485819 38 1 0 0.658250 5.825502 11.985907 39 1 0 3.169998 4.940429 8.605418 40 1 0 1.475386 5.924198 7.098165 41 1 0 1.961295 8.705369 2.430174 42 1 0 0.485518 10.953794 -0.909391 43 1 0 -1.558836 11.555891 0.432576 44 1 0 -0.946195 11.045155 4.900762 45 1 0 -0.210240 10.061427 6.177654 46 1 0 -0.494662 6.482326 3.614641 47 1 0 -2.270441 6.502947 3.599935 48 1 0 -1.365096 7.426703 2.389964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904232 0.000000 3 F 8.727977 5.419684 0.000000 4 O 4.649181 4.244127 4.789962 0.000000 5 N 5.471913 3.865918 5.515396 2.843555 0.000000 6 N 5.993698 5.175377 6.092317 3.092417 1.352359 7 N 7.660652 5.274466 5.430605 4.464435 2.190561 8 N 2.553184 5.243536 7.421315 2.764418 4.375542 9 N 9.348856 12.642842 13.126123 8.980243 10.105065 10 C 7.269039 5.814017 5.996895 4.048274 2.083785 11 C 6.607237 3.970004 5.092226 3.780201 1.344173 12 C 4.096474 3.020894 5.802509 2.419221 1.447666 13 C 4.035593 2.884000 4.879472 1.404478 2.488593 14 C 2.848916 2.997878 5.891245 2.441323 3.846279 15 C 3.717676 3.808979 5.631726 2.953894 5.045652 16 C 1.733257 4.215164 7.178937 2.944308 4.279990 17 C 1.718009 6.318607 9.539286 4.985320 5.939855 18 C 2.539609 6.326709 8.790583 4.077966 5.343022 19 C 8.191607 11.531737 12.233077 7.951250 9.113945 20 C 3.986073 7.607029 9.482243 4.744697 6.035583 21 C 4.704304 8.679803 10.820032 6.054462 7.004675 22 C 6.078620 9.902027 11.610696 6.935281 7.903121 23 C 6.760619 10.171838 11.195978 6.737069 7.951032 24 C 6.292517 9.279583 9.909324 5.591250 7.112083 25 C 4.975496 7.966970 8.981308 4.462838 6.105793 26 C 5.265230 2.373881 3.622785 2.358833 2.976217 27 C 6.429396 3.622420 2.346920 2.646327 3.596870 28 C 7.599756 4.074800 1.344893 4.030586 4.596143 29 C 7.843569 3.614755 2.351570 4.944244 5.068989 30 C 6.923847 2.342252 3.608210 4.795893 4.647103 31 C 5.599980 1.354614 4.065354 3.685075 3.637977 32 H 8.069633 6.888827 6.622557 4.774540 3.125379 33 H 6.765460 3.343831 4.897626 4.260416 2.133172 34 H 4.126982 4.781713 5.735810 0.974274 3.238906 35 H 2.848873 2.275505 6.230786 3.357467 4.114785 36 H 2.453895 7.229382 10.618147 6.047866 6.865126 37 H 4.432335 8.683902 11.343061 6.555789 7.251115 38 H 6.777320 10.756345 12.649794 7.952102 8.740803 39 H 7.114987 9.724741 9.753983 5.780286 7.444120 40 H 4.914961 7.361374 7.989404 3.627597 5.630159 41 H 6.571670 4.511203 2.587080 2.247775 3.718915 42 H 8.877739 4.500886 2.596536 5.987671 6.030880 43 H 7.363199 2.555097 4.506537 5.765311 5.380553 44 H 4.130853 2.333233 6.146476 3.360559 2.075362 45 H 3.542040 3.867935 6.737304 2.709381 2.045899 46 H 4.208303 4.652224 5.517043 2.616000 5.170111 47 H 3.467210 4.384600 6.609521 3.938454 5.954734 48 H 4.613192 3.474687 4.914453 3.348206 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473317 6.432071 0.000000 9 N 9.129008 11.227565 7.624285 0.000000 10 C 1.320055 1.359439 5.759748 9.917626 0.000000 11 C 2.203396 1.321520 5.649977 11.283816 2.088249 12 C 2.438261 3.602036 3.345501 9.962143 3.475049 13 C 3.300527 4.376046 2.955609 9.967285 4.273118 14 C 4.630534 5.868227 2.474321 10.036597 5.726830 15 C 5.748324 6.878745 3.182315 10.375293 6.761201 16 C 4.757148 6.436878 1.302955 8.885035 6.016025 17 C 6.084007 8.071788 2.305144 7.760271 7.402086 18 C 5.281091 7.384896 1.379649 6.862048 6.588173 19 C 8.206807 10.361248 6.482040 1.159860 9.080518 20 C 5.645747 7.873200 2.463316 5.387457 6.876639 21 C 6.530762 8.781763 3.726321 4.831209 7.723729 22 C 7.238107 9.493550 4.871023 3.508703 8.325372 23 C 7.162077 9.377612 5.079526 2.595297 8.154992 24 C 6.362506 8.529737 4.247544 3.509265 7.353166 25 C 5.553297 7.738570 2.868488 4.832020 6.673601 26 C 3.993034 4.275885 4.420600 11.308192 4.589696 27 C 4.333032 4.331947 5.187452 11.481908 4.665054 28 C 5.394784 4.861513 6.538512 12.796400 5.475898 29 C 6.088633 5.318874 7.208858 13.881436 6.153338 30 C 5.852526 5.269407 6.681940 13.747276 6.096156 31 C 4.873207 4.766515 5.351262 12.525933 5.363035 32 H 2.099298 2.151369 6.393764 9.637918 1.080838 33 H 3.231555 2.148749 6.124019 12.220100 3.147835 34 H 3.266650 5.015983 1.926178 8.129194 4.389489 35 H 5.106439 6.101038 3.316515 10.930712 6.141684 36 H 6.955774 8.969624 3.347921 7.718645 8.262990 37 H 6.896209 9.101397 4.065788 5.634875 8.114348 38 H 8.056572 10.295782 5.827840 3.491326 9.113860 39 H 6.623538 8.677940 4.887663 3.492280 7.492145 40 H 5.165457 7.236033 2.525493 5.645537 6.256296 41 H 4.125847 4.411702 4.937685 10.680912 4.472343 42 H 7.024661 6.025623 8.283565 14.883925 6.961000 43 H 6.651592 5.946676 7.440737 14.657015 6.869596 44 H 3.262687 3.968788 4.036899 10.875007 4.124941 45 H 2.522490 4.196085 2.737426 9.113350 3.756099 46 H 5.645125 6.910127 3.002227 9.651638 6.643107 47 H 6.656274 7.875472 3.486583 10.576466 7.732300 48 H 6.074640 6.861053 4.184831 11.331564 6.938792 11 12 13 14 15 11 C 0.000000 12 C 2.522686 0.000000 13 C 3.346068 1.553552 0.000000 14 C 4.760569 2.549275 1.563835 0.000000 15 C 5.839179 3.921329 2.560270 1.535516 0.000000 16 C 5.443038 2.968043 2.521210 1.506480 2.487519 17 C 7.220779 4.774906 4.810222 3.917143 4.683970 18 C 6.668264 4.355231 4.256205 3.668885 4.359691 19 C 10.329851 8.891679 8.888814 8.909353 9.277217 20 C 7.372295 5.318662 5.261154 4.931390 5.495151 21 C 8.340809 6.338508 6.491812 6.137518 6.787143 22 C 9.211607 7.410059 7.553844 7.333990 7.902602 23 C 9.215101 7.603449 7.587563 7.528083 7.942633 24 C 8.348111 6.779769 6.569619 6.589190 6.879346 25 C 7.383996 5.594622 5.322094 5.229823 5.568239 26 C 3.218334 2.512409 1.526217 2.538098 3.003515 27 C 3.605827 3.567762 2.533157 3.629262 3.682330 28 C 4.237443 4.702531 3.806447 4.778961 4.684979 29 C 4.539639 5.064382 4.351028 5.133804 5.126144 30 C 4.232440 4.383414 3.849074 4.427620 4.658830 31 C 3.575488 3.107885 2.562995 3.125090 3.625043 32 H 3.131901 4.461700 5.200888 6.636390 7.615716 33 H 1.080477 2.854900 3.538960 4.813005 5.838237 34 H 4.374842 2.655321 1.924542 2.488037 3.075816 35 H 4.872766 2.750064 2.166478 1.092111 2.154495 36 H 8.144734 5.732908 5.869244 4.953816 5.683883 37 H 8.578915 6.487814 6.781041 6.303447 7.067083 38 H 10.039216 8.262336 8.510204 8.263364 8.883000 39 H 8.601734 7.243027 6.914341 7.064447 7.216433 40 H 6.851654 5.129212 4.619230 4.608399 4.789580 41 H 3.912911 3.807864 2.725421 3.871172 3.833170 42 H 5.363126 6.108960 5.433882 6.185455 6.094004 43 H 4.887224 5.066488 4.698358 5.102194 5.371856 44 H 2.733666 1.090367 2.190345 2.807912 4.226837 45 H 3.309031 1.090314 2.180520 2.761911 4.198673 46 H 6.023453 4.220525 2.781792 2.169517 1.092033 47 H 6.795341 4.715386 3.510902 2.171526 1.092348 48 H 5.800479 4.242381 2.824862 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734890 6.613663 5.702192 0.000000 20 C 3.596572 2.537508 1.474676 4.227597 0.000000 21 C 4.716924 3.034775 2.503544 3.719585 1.400249 22 C 5.972908 4.411631 3.775460 2.453550 2.420880 23 C 6.316439 5.202716 4.266763 1.435436 2.792161 24 C 5.538488 4.939347 3.764799 2.453793 2.421012 25 C 4.155879 3.756630 2.486852 3.720109 1.399863 26 C 3.866639 6.243140 5.748589 10.258919 6.749636 27 C 4.882215 7.240936 6.555034 10.498488 7.364178 28 C 6.137885 8.534797 7.909069 11.834347 8.745698 29 C 6.585737 8.991419 8.551385 12.879855 9.539343 30 C 5.874184 8.214128 7.955363 12.694161 9.079964 31 C 4.527783 6.848307 6.598240 11.451409 7.747364 32 H 6.812171 8.021473 7.119136 8.896075 7.199034 33 H 5.697753 7.609065 7.193425 11.234929 8.049752 34 H 2.452988 4.195293 3.175523 7.072062 3.772361 35 H 2.120051 4.267315 4.329119 9.790044 5.699087 36 H 3.489708 1.079779 2.208778 6.611400 2.940062 37 H 4.822871 2.753569 2.729221 4.584745 2.161137 38 H 6.859505 5.077131 4.648611 2.675374 3.403673 39 H 6.179935 5.875684 4.633380 2.675760 3.403981 40 H 3.778674 4.023015 2.686507 4.593604 2.150937 41 H 4.904134 7.143534 6.283585 9.740588 6.905670 42 H 7.650925 10.059226 9.629227 13.898514 10.611245 43 H 6.517778 8.773196 8.654884 13.585903 9.854559 44 H 3.356333 5.095721 4.951262 9.787918 6.059489 45 H 2.579468 3.930894 3.509030 8.029918 4.423347 46 H 2.771822 4.805802 4.202436 8.590633 5.102928 47 H 2.697422 4.501027 4.416719 9.468570 5.611722 48 H 3.440353 5.716463 5.412510 10.249775 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789164 2.407569 1.386120 0.000000 26 C 8.005911 9.042488 8.998166 7.904890 6.702713 27 C 8.678996 9.581274 9.337825 8.132047 7.056873 28 C 10.062194 10.964577 10.698347 9.472425 8.421663 29 C 10.818377 11.820446 11.681089 10.510631 9.378371 30 C 10.293810 11.396422 11.419654 10.343300 9.121417 31 C 8.937314 10.064360 10.147771 9.122049 7.867763 32 H 7.957280 8.390881 8.115089 7.366218 6.877965 33 H 9.046844 10.005197 10.067579 9.182890 8.135460 34 H 5.091748 5.978404 5.818363 4.709290 3.526901 35 H 6.793366 8.061457 8.385714 7.534694 6.162452 36 H 2.942639 4.261986 5.272400 5.281501 4.281298 37 H 1.084397 2.133403 3.385691 3.873405 3.401981 38 H 2.146848 1.083861 2.157584 3.408491 3.873000 39 H 3.873217 3.408600 2.157024 1.083981 2.147638 40 H 3.395691 3.872715 3.390751 2.142442 1.083569 41 H 8.239178 9.026528 8.651141 7.392618 6.419282 42 H 11.896380 12.887304 12.719942 11.529839 10.419504 43 H 11.021404 12.176187 12.282776 11.252760 9.998138 44 H 6.996786 8.149117 8.469472 7.717582 6.493439 45 H 5.341643 6.429080 6.724631 6.024280 4.851555 46 H 6.461665 7.448835 7.319230 6.159570 4.928073 47 H 6.817045 7.974643 8.117554 7.145079 5.828692 48 H 7.844144 8.946300 8.938158 7.824776 6.542683 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443020 2.785968 2.380731 1.390394 0.000000 31 C 1.394883 2.378963 2.720499 2.394067 1.384311 32 H 5.559807 5.492795 6.270267 7.037679 7.091135 33 H 3.049863 3.543634 3.918433 3.899917 3.446029 34 H 3.196772 3.609151 4.993491 5.876988 5.634937 35 H 2.758449 4.040152 4.998684 5.055738 4.099505 36 H 7.296792 8.316130 9.604958 10.031214 9.209446 37 H 8.304573 9.118370 10.487188 11.128992 10.480096 38 H 10.013802 10.597402 11.981584 12.807322 12.337577 39 H 8.131958 8.174680 9.462007 10.593016 10.567308 40 H 5.898309 6.137674 7.480731 8.486336 8.320402 41 H 2.146037 1.081635 2.145994 3.402901 3.867496 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410125 3.868861 3.377267 2.162205 1.083386 44 H 2.752648 3.992885 4.928439 4.987700 4.059023 45 H 3.461356 4.469142 5.690061 6.121644 5.430977 46 H 3.332393 3.678421 4.770652 5.476095 5.248260 47 H 4.010174 4.743003 5.666722 5.989922 5.425478 48 H 2.668754 3.205894 3.956668 4.270897 3.875558 31 32 33 34 35 31 C 0.000000 32 H 6.399884 0.000000 33 H 2.983915 4.162720 0.000000 34 H 4.434775 5.025306 4.939853 0.000000 35 H 2.823863 7.125636 4.717961 3.490900 0.000000 36 H 7.845971 8.835570 8.537885 5.235524 5.212390 37 H 9.101437 8.415048 9.218458 5.622222 6.806252 38 H 10.990878 9.137349 10.836899 6.999120 8.928218 39 H 9.422527 7.414068 9.463095 4.995925 8.072193 40 H 7.124762 6.525016 7.563300 2.752371 5.623876 41 H 3.367021 5.154724 4.126630 3.169569 4.522642 42 H 3.386795 7.796110 4.661914 6.930403 6.063022 43 H 2.135603 7.883695 3.961838 6.556506 4.572203 44 H 2.821655 5.161009 2.696159 3.633690 2.562652 45 H 4.113846 4.605396 3.796688 2.539877 3.070309 46 H 4.258926 7.389811 6.180208 2.647850 3.061403 47 H 4.432652 8.586466 6.758233 3.889015 2.512482 48 H 3.076720 7.833344 5.640807 3.742874 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336619 0.000000 38 H 4.726911 2.457382 0.000000 39 H 6.291860 4.957345 4.303480 0.000000 40 H 4.747477 4.298103 4.956560 2.472110 0.000000 41 H 8.219271 8.790058 10.064969 7.332761 5.455378 42 H 11.095139 12.212062 13.878686 11.571456 9.507766 43 H 9.719468 11.123993 13.085575 11.529161 9.238643 44 H 5.985819 7.000151 8.945295 8.242282 6.075922 45 H 4.836415 5.447319 7.241073 6.598839 4.561287 46 H 5.816659 6.899138 8.475772 6.380834 4.040734 47 H 5.392991 7.007439 8.908462 7.556104 5.157885 48 H 6.714278 8.125837 9.936796 8.085822 5.700265 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518488 0.000000 44 H 4.475701 5.984650 4.538818 0.000000 45 H 4.538509 7.176810 6.087532 1.771948 0.000000 46 H 3.518040 6.435966 6.082686 4.762079 4.411337 47 H 4.911883 6.909369 6.005896 4.906876 4.853024 48 H 3.563914 5.172126 4.573739 4.424113 4.756265 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319093 0.0729738 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4777464515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4352902271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000102 -0.000021 0.000017 Rot= 1.000000 0.000001 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 1828. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1619 1400. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 1828. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2782 373. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000669 0.000001744 0.000001114 2 9 0.000000732 0.000002082 0.000001172 3 9 -0.000001812 -0.000000503 -0.000000582 4 8 -0.000000638 -0.000000973 0.000000196 5 7 0.000001596 0.000000754 0.000000888 6 7 0.000001388 -0.000001485 -0.000000689 7 7 0.000001857 -0.000000770 -0.000000211 8 7 -0.000000663 0.000000208 0.000000070 9 7 -0.000000079 -0.000003145 -0.000002364 10 6 0.000001986 -0.000002053 -0.000000693 11 6 0.000002638 -0.000001631 -0.000000503 12 6 0.000000621 0.000000855 0.000000371 13 6 0.000000061 0.000000391 -0.000000562 14 6 -0.000000098 0.000001409 0.000001296 15 6 -0.000001666 0.000001322 0.000000181 16 6 -0.000000486 0.000000298 0.000000705 17 6 0.000000534 0.000001465 0.000001257 18 6 -0.000000600 0.000000885 0.000000370 19 6 -0.000000884 -0.000002299 -0.000001432 20 6 0.000000269 0.000000064 -0.000000754 21 6 0.000000740 -0.000000743 0.000000997 22 6 0.000000358 -0.000000673 -0.000000849 23 6 0.000000354 -0.000001898 -0.000001680 24 6 -0.000000662 -0.000001572 -0.000000870 25 6 0.000000127 -0.000000874 -0.000000663 26 6 -0.000000316 0.000000742 0.000000125 27 6 -0.000001003 0.000000053 0.000000030 28 6 -0.000000817 -0.000000072 -0.000000483 29 6 -0.000000701 0.000000864 0.000000390 30 6 -0.000000414 0.000001240 0.000001245 31 6 -0.000000078 0.000000709 0.000000580 32 1 0.000002199 -0.000002272 -0.000001001 33 1 0.000001704 0.000000153 0.000000439 34 1 -0.000000524 0.000000033 -0.000000761 35 1 -0.000000297 0.000001875 0.000001177 36 1 0.000000159 0.000001510 0.000000949 37 1 0.000000871 -0.000000078 0.000000499 38 1 0.000000667 -0.000001235 -0.000000432 39 1 -0.000001057 -0.000002393 -0.000001853 40 1 -0.000000899 -0.000001300 -0.000000720 41 1 -0.000001114 -0.000000533 -0.000000669 42 1 -0.000001053 0.000000849 0.000000164 43 1 -0.000000035 0.000001883 0.000000998 44 1 0.000001008 0.000000902 0.000001037 45 1 0.000001547 -0.000000068 0.000000476 46 1 -0.000002233 0.000000968 0.000000177 47 1 -0.000002034 0.000001927 0.000000693 48 1 -0.000001924 0.000001383 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 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 0.000000885 RMS 0.000000234 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 DE= -1.15D-10 DEPred=-2.27D-11 R= 5.07D+00 Trust test= 5.07D+00 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00179 0.00220 0.00302 0.00484 0.00592 Eigenvalues --- 0.00798 0.00862 0.00958 0.01454 0.01626 Eigenvalues --- 0.01662 0.01888 0.01944 0.01970 0.02023 Eigenvalues --- 0.02083 0.02092 0.02108 0.02148 0.02193 Eigenvalues --- 0.02226 0.02234 0.02248 0.02266 0.02317 Eigenvalues --- 0.02328 0.02369 0.02462 0.02491 0.02573 Eigenvalues --- 0.02707 0.03148 0.03552 0.04392 0.04627 Eigenvalues --- 0.05056 0.05076 0.05373 0.05509 0.05557 Eigenvalues --- 0.05786 0.05932 0.06204 0.06342 0.06902 Eigenvalues --- 0.07960 0.08296 0.08701 0.09087 0.11506 Eigenvalues --- 0.12281 0.13207 0.13799 0.14466 0.14762 Eigenvalues --- 0.15125 0.15390 0.15694 0.15765 0.15911 Eigenvalues --- 0.15961 0.15971 0.16028 0.16184 0.16482 Eigenvalues --- 0.17813 0.18477 0.18993 0.19748 0.20610 Eigenvalues --- 0.21762 0.21932 0.22148 0.22384 0.22707 Eigenvalues --- 0.23013 0.23213 0.23571 0.23932 0.24651 Eigenvalues --- 0.24758 0.24877 0.25223 0.26277 0.27102 Eigenvalues --- 0.28295 0.28820 0.30397 0.30683 0.32020 Eigenvalues --- 0.32440 0.33647 0.33906 0.34347 0.34441 Eigenvalues --- 0.34544 0.34697 0.35032 0.35368 0.35420 Eigenvalues --- 0.35529 0.35559 0.35623 0.35641 0.35683 Eigenvalues --- 0.35820 0.35981 0.36682 0.36776 0.37572 Eigenvalues --- 0.38233 0.39028 0.39638 0.41612 0.41803 Eigenvalues --- 0.42373 0.42973 0.43464 0.44263 0.45382 Eigenvalues --- 0.45725 0.46283 0.46912 0.47398 0.47845 Eigenvalues --- 0.48523 0.48826 0.49640 0.50241 0.51068 Eigenvalues --- 0.51583 0.53462 0.53751 0.55312 0.60081 Eigenvalues --- 0.62211 0.66045 1.26845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 126 125 124 123 122 RFO step: Lambda=-4.69832474D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06022 0.64766 0.29286 0.00789 -0.00864 Iteration 1 RMS(Cart)= 0.00007727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86030 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 -0.00001 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00001 0.00000 0.00001 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12760 0.00000 0.00002 0.00000 0.00002 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00001 0.00000 0.00001 -3.11310 D5 1.26446 0.00000 0.00002 0.00000 0.00002 1.26449 D6 -0.84898 0.00000 0.00003 0.00000 0.00003 -0.84895 D7 -2.95001 0.00000 0.00003 0.00000 0.00003 -2.94998 D8 0.00507 0.00000 0.00001 0.00000 0.00001 0.00508 D9 3.08668 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00607 0.00000 -0.00001 0.00000 -0.00001 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06779 0.00000 0.00001 0.00000 0.00001 0.06781 D14 -1.58257 0.00000 0.00000 0.00000 0.00000 -1.58258 D15 2.55900 0.00000 -0.00001 0.00000 -0.00001 2.55898 D16 0.51530 0.00000 -0.00001 0.00000 -0.00001 0.51529 D17 1.48604 0.00000 -0.00002 0.00000 -0.00002 1.48603 D18 -0.65557 0.00000 -0.00002 0.00000 -0.00002 -0.65560 D19 -2.69927 0.00000 -0.00003 0.00000 -0.00003 -2.69930 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 -0.00001 0.00000 -0.00001 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00411 0.00000 0.00001 0.00000 0.00001 0.00412 D25 3.13783 0.00000 0.00000 0.00000 -0.00001 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13582 0.00000 -0.00002 0.00000 -0.00002 -3.13584 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13628 0.00000 -0.00002 0.00000 -0.00002 -3.13630 D30 0.95271 0.00000 0.00003 0.00000 0.00002 0.95273 D31 3.07485 0.00000 0.00002 0.00000 0.00002 3.07487 D32 -1.09203 0.00000 0.00002 0.00000 0.00002 -1.09201 D33 3.07679 0.00000 0.00003 0.00000 0.00003 3.07682 D34 -1.08426 0.00000 0.00003 0.00000 0.00003 -1.08423 D35 1.03205 0.00000 0.00003 0.00000 0.00003 1.03208 D36 -1.11124 0.00000 0.00003 0.00000 0.00003 -1.11121 D37 1.01089 0.00000 0.00003 0.00000 0.00002 1.01092 D38 3.12720 0.00000 0.00003 0.00000 0.00003 3.12723 D39 -1.04232 0.00000 -0.00001 0.00000 -0.00001 -1.04233 D40 1.08947 0.00000 -0.00001 0.00000 -0.00001 1.08946 D41 -3.13058 0.00000 -0.00001 0.00000 -0.00001 -3.13059 D42 3.12831 0.00000 -0.00001 0.00000 -0.00001 3.12830 D43 -1.02309 0.00000 0.00000 0.00000 0.00000 -1.02309 D44 1.04004 0.00000 0.00000 0.00000 -0.00001 1.04003 D45 1.02374 0.00000 -0.00001 0.00000 -0.00001 1.02373 D46 -3.12766 0.00000 -0.00001 0.00000 -0.00001 -3.12766 D47 -1.06453 0.00000 -0.00001 0.00000 -0.00001 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00704 0.00000 0.00000 0.00001 0.00001 1.00705 D55 3.10351 0.00000 0.00000 0.00001 0.00001 3.10352 D56 -1.08917 0.00000 0.00000 0.00001 0.00001 -1.08916 D57 -1.13154 0.00000 0.00000 0.00001 0.00001 -1.13153 D58 0.96492 0.00000 0.00000 0.00001 0.00001 0.96493 D59 3.05543 0.00000 0.00000 0.00001 0.00001 3.05544 D60 3.08501 0.00000 0.00000 0.00001 0.00001 3.08502 D61 -1.10171 0.00000 0.00000 0.00001 0.00001 -1.10170 D62 0.98880 0.00000 0.00000 0.00001 0.00001 0.98880 D63 2.36973 0.00000 -0.00007 0.00000 -0.00007 2.36965 D64 -0.78748 0.00000 -0.00005 0.00000 -0.00005 -0.78753 D65 -1.76452 0.00000 -0.00007 0.00000 -0.00007 -1.76459 D66 1.36146 0.00000 -0.00005 0.00000 -0.00005 1.36142 D67 0.30969 0.00000 -0.00007 0.00000 -0.00007 0.30962 D68 -2.84751 0.00000 -0.00005 0.00000 -0.00005 -2.84755 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13762 0.00000 0.00002 0.00000 0.00002 3.13764 D71 3.10445 0.00000 -0.00001 0.00000 -0.00001 3.10445 D72 -0.02645 0.00000 0.00001 0.00000 0.00001 -0.02644 D73 2.83191 0.00000 0.00005 -0.00001 0.00005 2.83196 D74 -0.30745 0.00000 0.00004 0.00000 0.00003 -0.30742 D75 -0.32086 0.00000 0.00004 -0.00001 0.00003 -0.32083 D76 2.82297 0.00000 0.00002 -0.00001 0.00002 2.82298 D77 3.13261 0.00000 -0.00002 0.00000 -0.00002 3.13259 D78 -0.02752 0.00000 -0.00001 0.00000 -0.00001 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 0.00001 0.00000 0.00001 3.11186 D81 -3.13625 0.00000 0.00002 0.00000 0.00002 -3.13623 D82 -0.00116 0.00000 0.00001 0.00000 0.00001 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14057 0.00000 -0.00001 0.00000 -0.00001 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00001 0.00000 0.00001 3.13921 D87 -3.11602 0.00000 -0.00001 0.00000 -0.00001 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00001 0.00000 0.00001 3.13797 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 -0.00001 0.00000 0.00000 -3.13155 D93 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00001 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00001 0.00000 0.00001 -3.13507 D99 3.13841 0.00000 -0.00001 0.00000 -0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00001 0.00000 0.00001 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000448 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-1.506509D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992893 7.927747 6.677292 2 9 0 -2.006958 10.812345 2.835636 3 9 0 2.412130 9.469359 -0.000033 4 8 0 1.072990 8.393434 4.471300 5 7 0 1.117219 11.169773 5.084395 6 7 0 2.151832 10.906637 5.914582 7 7 0 2.699484 12.551053 4.462255 8 7 0 -0.511396 7.358175 6.486239 9 7 0 3.789800 4.281792 11.978533 10 6 0 3.071492 11.759487 5.502981 11 6 0 1.463891 12.145457 4.227273 12 6 0 -0.104888 10.396160 5.145336 13 6 0 -0.064473 9.169030 4.193471 14 6 0 -1.365198 8.319467 4.372191 15 6 0 -1.373778 7.104265 3.433563 16 6 0 -1.499396 7.859330 5.800388 17 6 0 -2.209259 7.235692 8.040572 18 6 0 -0.890952 7.007097 7.765345 19 6 0 2.997846 4.744157 11.268391 20 6 0 0.109675 6.428941 8.681397 21 6 0 -0.108382 6.398437 10.064228 22 6 0 0.832839 5.843573 10.916355 23 6 0 2.017502 5.316099 10.389595 24 6 0 2.251250 5.348826 9.010502 25 6 0 1.300567 5.902519 8.167321 26 6 0 0.062503 9.652370 2.751390 27 6 0 1.188035 9.325419 1.997191 28 6 0 1.313335 9.799619 0.701618 29 6 0 0.353036 10.600204 0.105824 30 6 0 -0.775512 10.932537 0.846858 31 6 0 -0.899203 10.457730 2.141298 32 1 0 4.042612 11.816842 5.973986 33 1 0 0.794320 12.524871 3.468886 34 1 0 0.904590 7.946447 5.320448 35 1 0 -2.219787 8.957069 4.135870 36 1 0 -2.757775 7.022092 8.945794 37 1 0 -1.011538 6.825583 10.485857 38 1 0 0.658265 5.825430 11.985911 39 1 0 3.169945 4.940298 8.605385 40 1 0 1.475366 5.924167 7.098164 41 1 0 1.961330 8.705387 2.430214 42 1 0 0.485552 10.953721 -0.909412 43 1 0 -1.558825 11.555811 0.432521 44 1 0 -0.946245 11.045157 4.900751 45 1 0 -0.210244 10.061468 6.177647 46 1 0 -0.494621 6.482324 3.614694 47 1 0 -2.270399 6.502931 3.599966 48 1 0 -1.365048 7.426675 2.389990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904212 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649159 4.244126 4.789961 0.000000 5 N 5.471844 3.865897 5.515398 2.843571 0.000000 6 N 5.993639 5.175358 6.092307 3.092434 1.352359 7 N 7.660582 5.274428 5.430601 4.464455 2.190561 8 N 2.553183 5.243558 7.421309 2.764420 4.375595 9 N 9.348855 12.642908 13.126115 8.980268 10.105252 10 C 7.268976 5.813988 5.996884 4.048295 2.083785 11 C 6.607163 3.969966 5.092227 3.780216 1.344173 12 C 4.096404 3.020893 5.802514 2.419221 1.447666 13 C 4.035566 2.883999 4.879471 1.404478 2.488597 14 C 2.848918 2.997882 5.891247 2.441322 3.846280 15 C 3.717720 3.808975 5.631727 2.953900 5.045658 16 C 1.733256 4.215172 7.178935 2.944301 4.279994 17 C 1.718009 6.318602 9.539278 4.985301 5.939817 18 C 2.539609 6.326722 8.790574 4.077957 5.343043 19 C 8.191605 11.531797 12.233069 7.951273 9.114115 20 C 3.986074 7.607055 9.482229 4.744694 6.035648 21 C 4.704310 8.679846 10.820023 6.054461 7.004747 22 C 6.078623 9.902079 11.610686 6.935287 7.903229 23 C 6.760618 10.171888 11.195967 6.737085 7.951173 24 C 6.292515 9.279620 9.909310 5.591269 7.112226 25 C 4.975494 7.966993 8.981292 4.462849 6.105900 26 C 5.265214 2.373880 3.622785 2.358833 2.976214 27 C 6.429386 3.622419 2.346920 2.646327 3.596872 28 C 7.599750 4.074800 1.344893 4.030586 4.596142 29 C 7.843562 3.614754 2.351570 4.944244 5.068980 30 C 6.923837 2.342252 3.608209 4.795893 4.647089 31 C 5.599964 1.354613 4.065354 3.685075 3.637965 32 H 8.069575 6.888799 6.622542 4.774562 3.125379 33 H 6.765383 3.343787 4.897639 4.260430 2.133173 34 H 4.126954 4.781712 5.735805 0.974274 3.238945 35 H 2.848864 2.275512 6.230794 3.357466 4.114775 36 H 2.453893 7.229369 10.618138 6.047846 6.865073 37 H 4.432347 8.683952 11.343058 6.555785 7.251164 38 H 6.777325 10.756406 12.649788 7.952108 8.740913 39 H 7.114982 9.724776 9.753968 5.780314 7.444287 40 H 4.914958 7.361386 7.989387 3.627616 5.630267 41 H 6.571661 4.511202 2.587079 2.247775 3.718925 42 H 8.877735 4.500886 2.596536 5.987671 6.030871 43 H 7.363190 2.555098 4.506536 5.765311 5.380537 44 H 4.130752 2.333241 6.146504 3.360562 2.075365 45 H 3.541970 3.867950 6.737297 2.709363 2.045897 46 H 4.208340 4.652223 5.517049 2.616012 5.170128 47 H 3.467281 4.384592 6.609521 3.938461 5.954738 48 H 4.613233 3.474682 4.914452 3.348209 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473383 6.432127 0.000000 9 N 9.129240 11.227819 7.624286 0.000000 10 C 1.320055 1.359440 5.759813 9.917897 0.000000 11 C 2.203396 1.321520 5.650024 11.284021 2.088249 12 C 2.438260 3.602037 3.345538 9.962263 3.475049 13 C 3.300531 4.376047 2.955625 9.967332 4.273121 14 C 4.630541 5.868225 2.474320 10.036597 5.726835 15 C 5.748339 6.878747 3.182294 10.375231 6.761213 16 C 4.757161 6.436882 1.302955 8.885036 6.016036 17 C 6.083977 8.071751 2.305144 7.760270 7.402055 18 C 5.281123 7.384923 1.379649 6.862047 6.588207 19 C 8.207019 10.361474 6.482041 1.159860 9.080762 20 C 5.645832 7.873279 2.463316 5.387456 6.876729 21 C 6.530849 8.781850 3.726329 4.831208 7.723823 22 C 7.238238 9.493685 4.871028 3.508704 8.325517 23 C 7.162255 9.377794 5.079527 2.595295 8.155191 24 C 6.362693 8.529920 4.247541 3.509261 7.353372 25 C 5.553439 7.738701 2.868481 4.832016 6.673752 26 C 3.993027 4.275873 4.420609 11.308228 4.589685 27 C 4.333025 4.331943 5.187453 11.481923 4.665047 28 C 5.394771 4.861501 6.538512 12.796411 5.475882 29 C 6.088616 5.318846 7.208862 13.881459 6.153312 30 C 5.852507 5.269373 6.681949 13.747316 6.096127 31 C 4.873193 4.766487 5.351276 12.525980 5.363013 32 H 2.099299 2.151369 6.393834 9.638231 1.080838 33 H 3.231555 2.148748 6.124056 12.220285 3.147835 34 H 3.266700 5.016028 1.926175 8.129221 4.389540 35 H 5.106436 6.101023 3.316519 10.930725 6.141676 36 H 6.955729 8.969571 3.347922 7.718646 8.262943 37 H 6.896264 9.101454 4.065802 5.634874 8.114407 38 H 8.056701 10.295920 5.827848 3.491331 9.114005 39 H 6.623758 8.678160 4.887656 3.492275 7.492393 40 H 5.165605 7.236166 2.525481 5.645530 6.256452 41 H 4.125847 4.411713 4.937681 10.680913 4.472347 42 H 7.024642 6.025593 8.283568 14.883945 6.960972 43 H 6.651571 5.946635 7.440750 14.657065 6.869562 44 H 3.262686 3.968796 4.036918 10.875120 4.124943 45 H 2.522481 4.196084 2.737466 9.113468 3.756093 46 H 5.645152 6.910147 3.002193 9.651550 6.643135 47 H 6.656290 7.875472 3.486560 10.576383 7.732312 48 H 6.074646 6.861046 4.184814 11.331501 6.938794 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346066 1.553553 0.000000 14 C 4.760561 2.549272 1.563836 0.000000 15 C 5.839174 3.921328 2.560272 1.535517 0.000000 16 C 5.443037 2.968038 2.521210 1.506481 2.487522 17 C 7.220739 4.774863 4.810206 3.917145 4.683997 18 C 6.668282 4.355237 4.256207 3.668886 4.359690 19 C 10.330035 8.891788 8.888857 8.909353 9.277162 20 C 7.372359 5.318702 5.261168 4.931389 5.495130 21 C 8.340883 6.338557 6.491833 6.137527 6.787130 22 C 9.211721 7.410131 7.553873 7.333997 7.902574 23 C 9.215250 7.603539 7.587598 7.528083 7.942587 24 C 8.348258 6.779858 6.569651 6.589184 6.879291 25 C 7.384101 5.594686 5.322115 5.229814 5.568193 26 C 3.218323 2.512413 1.526217 2.538100 3.003514 27 C 3.605825 3.567766 2.533157 3.629265 3.682333 28 C 4.237436 4.702536 3.806447 4.778964 4.684980 29 C 4.539620 5.064387 4.351027 5.133807 5.126141 30 C 4.232411 4.383418 3.849072 4.427622 4.658823 31 C 3.575462 3.107889 2.562994 3.125092 3.625038 32 H 3.131900 4.461699 5.200894 6.636399 7.615734 33 H 1.080477 2.854903 3.538958 4.812993 5.838224 34 H 4.374876 2.655335 1.924544 2.488026 3.075803 35 H 4.872747 2.750055 2.166478 1.092111 2.154495 36 H 8.144678 5.732855 5.869224 4.953817 5.683915 37 H 8.578968 6.487850 6.781061 6.303466 7.067088 38 H 10.039335 8.262411 8.510237 8.263375 8.882977 39 H 8.601907 7.243128 6.914377 7.064435 7.216364 40 H 6.851759 5.129275 4.619251 4.608383 4.789525 41 H 3.912921 3.807868 2.725421 3.871174 3.833176 42 H 5.363106 6.108966 5.433881 6.185458 6.094001 43 H 4.887191 5.066493 4.698357 5.102196 5.371848 44 H 2.733677 1.090367 2.190347 2.807897 4.226826 45 H 3.309033 1.090314 2.180516 2.761912 4.198673 46 H 6.023462 4.220529 2.781797 2.169516 1.092033 47 H 6.795332 4.715383 3.510903 2.171526 1.092348 48 H 5.800466 4.242378 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734891 6.613661 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716933 3.034776 2.503547 3.719583 1.400250 22 C 5.972915 4.411630 3.775461 2.453549 2.420880 23 C 6.316440 5.202716 4.266763 1.435435 2.792161 24 C 5.538484 4.939349 3.764799 2.453792 2.421013 25 C 4.155872 3.756633 2.486852 3.720107 1.399863 26 C 3.866640 6.243130 5.748590 10.258952 6.749644 27 C 4.882214 7.240926 6.555029 10.498501 7.364173 28 C 6.137885 8.534789 7.909065 11.834356 8.745693 29 C 6.585739 8.991413 8.551385 12.879876 9.539345 30 C 5.874187 8.214123 7.955368 12.694197 9.079975 31 C 4.527787 6.848300 6.598246 11.451452 7.747379 32 H 6.812187 8.021446 7.119176 8.896355 7.199135 33 H 5.697746 7.609021 7.193436 11.235093 8.049805 34 H 2.452973 4.195271 3.175511 7.072087 3.772358 35 H 2.120051 4.267311 4.329120 9.790056 5.699091 36 H 3.489708 1.079779 2.208781 6.611400 2.940069 37 H 4.822889 2.753570 2.729226 4.584742 2.161139 38 H 6.859515 5.077129 4.648612 2.675374 3.403673 39 H 6.179927 5.875686 4.633380 2.675760 3.403981 40 H 3.778662 4.023020 2.686509 4.593600 2.150938 41 H 4.904131 7.143523 6.283575 9.740589 6.905658 42 H 7.650927 10.059222 9.629227 13.898532 10.611245 43 H 6.517783 8.773194 8.654892 13.585947 9.854575 44 H 3.356310 5.095655 4.951251 9.788018 6.059513 45 H 2.579467 3.930847 3.509035 8.030026 4.423388 46 H 2.771819 4.805824 4.202424 8.590555 5.102892 47 H 2.697429 4.501073 4.416723 9.468497 5.611699 48 H 3.440357 5.716488 5.412509 10.249720 6.538508 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005927 9.042511 8.998191 7.904909 6.702723 27 C 8.678998 9.581279 9.337832 8.132051 7.056870 28 C 10.062196 10.964581 10.698351 9.472423 8.421656 29 C 10.818390 11.820462 11.681103 10.510636 9.378369 30 C 10.293835 11.396452 11.419682 10.343317 9.121424 31 C 8.937342 10.064395 10.147805 9.122074 7.867776 32 H 7.957383 8.391043 8.115315 7.366454 6.878136 33 H 9.046911 10.005300 10.067710 9.183015 8.135547 34 H 5.091747 5.978411 5.818381 4.709313 3.526915 35 H 6.793384 8.061474 8.385724 7.534695 6.162449 36 H 2.942639 4.261986 5.272404 5.281509 4.281308 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239168 9.026520 8.651137 7.392614 6.419274 42 H 11.896392 12.887319 12.719953 11.529841 10.419500 43 H 11.021437 12.176227 12.282811 11.252782 9.998148 44 H 6.996822 8.149178 8.469552 7.717656 6.493487 45 H 5.341693 6.429153 6.724722 6.024368 4.851620 46 H 6.461633 7.448786 7.319162 6.159494 4.928011 47 H 6.817032 7.974609 8.117495 7.145011 5.828639 48 H 7.844132 8.946274 8.938112 7.824720 6.542638 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559796 5.492786 6.270248 7.037649 7.091104 33 H 3.049856 3.543641 3.918437 3.899906 3.446003 34 H 3.196770 3.609147 4.993487 5.876984 5.634935 35 H 2.758455 4.040159 4.998693 5.055747 4.099513 36 H 7.296778 8.316118 9.604949 10.031207 9.209437 37 H 8.304593 9.118375 10.487195 11.129012 10.480129 38 H 10.013829 10.597410 11.981593 12.807346 12.337616 39 H 8.131978 8.174685 9.462005 10.593019 10.567323 40 H 5.898315 6.137670 7.480721 8.486328 8.320400 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752668 3.992908 4.928467 4.987729 4.059050 45 H 3.461356 4.469135 5.690057 6.121647 5.430986 46 H 3.332397 3.678428 4.770656 5.476095 5.248258 47 H 4.010172 4.743005 5.666721 5.989915 5.425468 48 H 2.668750 3.205893 3.956665 4.270891 3.875549 31 32 33 34 35 31 C 0.000000 32 H 6.399862 0.000000 33 H 2.983888 4.162719 0.000000 34 H 4.434773 5.025362 4.939880 0.000000 35 H 2.823871 7.125632 4.717937 3.490890 0.000000 36 H 7.845959 8.835527 8.537826 5.235502 5.212383 37 H 9.101472 8.415111 9.218508 5.622218 6.806280 38 H 10.990920 9.137509 10.837007 6.999127 8.928242 39 H 9.422550 7.414356 9.463243 4.995956 8.072189 40 H 7.124766 6.525193 7.563384 2.752394 5.623863 41 H 3.367021 5.154728 4.126647 3.169565 4.522648 42 H 3.386795 7.796078 4.661904 6.930400 6.063031 43 H 2.135603 7.883659 3.961804 6.556505 4.572212 44 H 2.821678 5.161010 2.696175 3.633695 2.562629 45 H 4.113855 4.605388 3.796694 2.539874 3.070313 46 H 4.258924 7.389846 6.180210 2.647837 3.061402 47 H 4.432643 8.586486 6.758214 3.889004 2.512478 48 H 3.076712 7.833351 5.640788 3.742860 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726906 2.457379 0.000000 39 H 6.291868 4.957346 4.303482 0.000000 40 H 4.747490 4.298106 4.956559 2.472107 0.000000 41 H 8.219259 8.790051 10.064963 7.332761 5.455373 42 H 11.095132 12.212082 13.878708 11.571455 9.507755 43 H 9.719460 11.124035 13.085625 11.529180 9.238643 44 H 5.985738 7.000177 8.945361 8.242369 6.075966 45 H 4.836358 5.447357 7.241150 6.598937 4.561347 46 H 5.816687 6.899125 8.475726 6.380743 4.040662 47 H 5.393046 7.007449 8.908432 7.556016 5.157821 48 H 6.714309 8.125845 9.936774 8.085750 5.700209 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475720 5.984680 4.538844 0.000000 45 H 4.538496 7.176813 6.087545 1.771950 0.000000 46 H 3.518052 6.435966 6.082682 4.762074 4.411334 47 H 4.911890 6.909362 6.005884 4.906857 4.853027 48 H 3.563917 5.172120 4.573729 4.424108 4.756265 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319101 0.0729728 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4758601670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334039185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000093 0.000028 -0.000026 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3529 3347. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3648 3542. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000137 0.000001913 0.000001199 2 9 0.000000415 0.000001854 0.000001219 3 9 -0.000001565 -0.000000537 -0.000000691 4 8 -0.000000497 -0.000000358 -0.000000310 5 7 0.000001470 -0.000000623 0.000000053 6 7 0.000001607 -0.000001105 -0.000000388 7 7 0.000002374 -0.000001353 -0.000000361 8 7 -0.000000260 0.000000441 0.000000284 9 7 -0.000000128 -0.000003011 -0.000002036 10 6 0.000001975 -0.000001666 -0.000000733 11 6 0.000001844 -0.000000533 0.000000171 12 6 0.000000948 0.000000330 0.000000523 13 6 -0.000000003 0.000000391 0.000000192 14 6 -0.000000520 0.000001250 0.000000687 15 6 -0.000001717 0.000001399 0.000000500 16 6 -0.000000411 0.000001121 0.000000634 17 6 0.000000236 0.000001162 0.000000798 18 6 0.000000006 0.000000459 0.000000207 19 6 0.000000096 -0.000002726 -0.000001392 20 6 0.000000000 -0.000000282 -0.000000240 21 6 0.000000433 -0.000000391 -0.000000206 22 6 0.000000467 -0.000001072 -0.000000561 23 6 -0.000000149 -0.000001628 -0.000001202 24 6 -0.000000602 -0.000001715 -0.000001238 25 6 -0.000000691 -0.000000944 -0.000000746 26 6 -0.000000406 0.000000589 0.000000301 27 6 -0.000000870 -0.000000060 -0.000000207 28 6 -0.000001069 0.000000009 -0.000000226 29 6 -0.000000833 0.000000764 0.000000256 30 6 -0.000000329 0.000001365 0.000000815 31 6 -0.000000094 0.000001242 0.000000760 32 1 0.000002280 -0.000002420 -0.000001044 33 1 0.000001702 -0.000000012 0.000000335 34 1 -0.000000425 -0.000000329 -0.000000321 35 1 -0.000000264 0.000001831 0.000001083 36 1 0.000000421 0.000001460 0.000001021 37 1 0.000000912 0.000000140 0.000000285 38 1 0.000000899 -0.000001147 -0.000000491 39 1 -0.000000994 -0.000002223 -0.000001623 40 1 -0.000000997 -0.000000956 -0.000000811 41 1 -0.000001081 -0.000000625 -0.000000615 42 1 -0.000001007 0.000000807 0.000000286 43 1 -0.000000073 0.000001920 0.000001160 44 1 0.000001463 0.000000877 0.000000866 45 1 0.000001249 0.000000240 0.000000469 46 1 -0.000001992 0.000000749 0.000000042 47 1 -0.000002035 0.000001898 0.000000752 48 1 -0.000001920 0.000001506 0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003011 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000230 RMS 0.000000049 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 30 31 32 33 34 35 36 37 38 39 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 DE= 2.09D-10 DEPred=-1.51D-10 R=-1.39D+00 Trust test=-1.39D+00 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00021 0.00213 0.00250 0.00284 0.00355 Eigenvalues --- 0.00640 0.00795 0.00872 0.01265 0.01503 Eigenvalues --- 0.01581 0.01775 0.01912 0.01949 0.01979 Eigenvalues --- 0.02005 0.02055 0.02079 0.02140 0.02155 Eigenvalues --- 0.02179 0.02206 0.02236 0.02242 0.02294 Eigenvalues --- 0.02311 0.02351 0.02449 0.02463 0.02643 Eigenvalues --- 0.02674 0.03118 0.03193 0.04271 0.04569 Eigenvalues --- 0.04677 0.04983 0.05104 0.05459 0.05524 Eigenvalues --- 0.05645 0.05871 0.06071 0.06410 0.07142 Eigenvalues --- 0.07864 0.08114 0.08994 0.09541 0.11741 Eigenvalues --- 0.12519 0.13246 0.13825 0.14219 0.14411 Eigenvalues --- 0.14929 0.15321 0.15676 0.15726 0.15876 Eigenvalues --- 0.15912 0.15982 0.15996 0.16124 0.16551 Eigenvalues --- 0.17339 0.18220 0.18816 0.19481 0.20318 Eigenvalues --- 0.21253 0.21516 0.21887 0.22312 0.22331 Eigenvalues --- 0.22711 0.23232 0.23372 0.23782 0.24427 Eigenvalues --- 0.24682 0.24810 0.25466 0.25924 0.26865 Eigenvalues --- 0.27570 0.28606 0.30072 0.30707 0.30708 Eigenvalues --- 0.31720 0.32553 0.33816 0.34083 0.34295 Eigenvalues --- 0.34553 0.34623 0.34849 0.35243 0.35251 Eigenvalues --- 0.35483 0.35528 0.35571 0.35610 0.35668 Eigenvalues --- 0.35856 0.35966 0.36152 0.36598 0.36992 Eigenvalues --- 0.37464 0.39059 0.39703 0.41163 0.41516 Eigenvalues --- 0.42545 0.43316 0.43756 0.44505 0.45618 Eigenvalues --- 0.46102 0.46251 0.46545 0.47697 0.47902 Eigenvalues --- 0.48316 0.48516 0.49364 0.49635 0.51498 Eigenvalues --- 0.52457 0.53369 0.54261 0.54960 0.60300 Eigenvalues --- 0.63282 0.67498 1.27381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 127 126 125 124 123 RFO step: Lambda=-1.83858584D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.46400 0.08887 0.39769 0.04836 0.00107 Iteration 1 RMS(Cart)= 0.00002834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 A85 3.14189 0.00000 0.00000 -0.00001 -0.00001 3.14188 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26449 0.00000 0.00000 0.00001 0.00000 1.26449 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94998 0.00000 0.00000 0.00000 0.00000 -2.94998 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08668 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58258 0.00000 0.00000 -0.00003 -0.00003 -1.58261 D15 2.55898 0.00000 0.00000 -0.00003 -0.00003 2.55895 D16 0.51529 0.00000 0.00000 -0.00003 -0.00003 0.51525 D17 1.48603 0.00000 0.00000 -0.00003 -0.00003 1.48599 D18 -0.65560 0.00000 0.00000 -0.00003 -0.00003 -0.65563 D19 -2.69930 0.00000 0.00000 -0.00003 -0.00003 -2.69933 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 -0.00001 -0.00001 -3.13630 D30 0.95273 0.00000 0.00000 -0.00002 -0.00002 0.95271 D31 3.07487 0.00000 0.00000 -0.00002 -0.00002 3.07484 D32 -1.09201 0.00000 0.00000 -0.00002 -0.00002 -1.09203 D33 3.07682 0.00000 0.00000 -0.00002 -0.00002 3.07680 D34 -1.08423 0.00000 0.00000 -0.00001 -0.00002 -1.08425 D35 1.03208 0.00000 0.00000 -0.00001 -0.00002 1.03206 D36 -1.11121 0.00000 0.00000 -0.00002 -0.00002 -1.11123 D37 1.01092 0.00000 0.00000 -0.00001 -0.00002 1.01090 D38 3.12723 0.00000 0.00000 -0.00001 -0.00002 3.12721 D39 -1.04233 0.00000 0.00000 -0.00001 -0.00001 -1.04233 D40 1.08946 0.00000 0.00000 -0.00001 -0.00001 1.08946 D41 -3.13059 0.00000 0.00000 -0.00001 -0.00001 -3.13060 D42 3.12830 0.00000 0.00000 -0.00001 -0.00001 3.12829 D43 -1.02309 0.00000 0.00000 -0.00001 -0.00001 -1.02310 D44 1.04003 0.00000 0.00000 -0.00001 -0.00001 1.04002 D45 1.02373 0.00000 0.00000 -0.00001 -0.00001 1.02372 D46 -3.12766 0.00000 0.00000 -0.00001 -0.00001 -3.12767 D47 -1.06454 0.00000 0.00000 -0.00001 -0.00001 -1.06455 D48 -0.02879 0.00000 0.00000 0.00000 -0.00001 -0.02880 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 -0.00001 -0.00001 2.04344 D51 -1.06626 0.00000 0.00000 -0.00001 -0.00001 -1.06626 D52 -2.13104 0.00000 0.00000 -0.00001 -0.00001 -2.13105 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04243 D54 1.00705 0.00000 0.00000 -0.00001 -0.00001 1.00705 D55 3.10352 0.00000 0.00000 -0.00001 -0.00001 3.10351 D56 -1.08916 0.00000 0.00000 -0.00001 -0.00001 -1.08917 D57 -1.13153 0.00000 0.00000 -0.00001 -0.00001 -1.13154 D58 0.96493 0.00000 0.00000 -0.00001 -0.00001 0.96493 D59 3.05544 0.00000 0.00000 -0.00001 -0.00001 3.05543 D60 3.08502 0.00000 0.00000 -0.00001 -0.00001 3.08501 D61 -1.10170 0.00000 0.00000 -0.00001 -0.00001 -1.10171 D62 0.98880 0.00000 0.00000 -0.00001 -0.00001 0.98880 D63 2.36965 0.00000 0.00001 0.00001 0.00002 2.36967 D64 -0.78753 0.00000 0.00001 0.00001 0.00002 -0.78750 D65 -1.76459 0.00000 0.00001 0.00001 0.00002 -1.76457 D66 1.36142 0.00000 0.00001 0.00001 0.00002 1.36144 D67 0.30962 0.00000 0.00001 0.00001 0.00002 0.30965 D68 -2.84755 0.00000 0.00001 0.00001 0.00002 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00001 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00001 -0.00003 -0.00002 2.83194 D74 -0.30742 0.00000 0.00001 -0.00003 -0.00002 -0.30744 D75 -0.32083 0.00000 0.00001 -0.00003 -0.00002 -0.32085 D76 2.82298 0.00000 0.00001 -0.00003 -0.00003 2.82296 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02754 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 -0.00001 -0.00001 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00001 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.651075D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927717 6.677284 2 9 0 -2.006977 10.812331 2.835622 3 9 0 2.412133 9.469369 -0.000026 4 8 0 1.072981 8.393443 4.471300 5 7 0 1.117223 11.169762 5.084407 6 7 0 2.151802 10.906632 5.914636 7 7 0 2.699531 12.550999 4.462281 8 7 0 -0.511397 7.358190 6.486238 9 7 0 3.789830 4.281828 11.978520 10 6 0 3.071489 11.759458 5.503043 11 6 0 1.463939 12.145416 4.227267 12 6 0 -0.104897 10.396169 5.145330 13 6 0 -0.064483 9.169036 4.193470 14 6 0 -1.365208 8.319476 4.372189 15 6 0 -1.373793 7.104277 3.433557 16 6 0 -1.499403 7.859331 5.800386 17 6 0 -2.209265 7.235666 8.040562 18 6 0 -0.890953 7.007096 7.765340 19 6 0 2.997863 4.744182 11.268384 20 6 0 0.109679 6.428948 8.681392 21 6 0 -0.108372 6.398451 10.064224 22 6 0 0.832852 5.843591 10.916351 23 6 0 2.017514 5.316115 10.389589 24 6 0 2.251255 5.348834 9.010495 25 6 0 1.300568 5.902522 8.167314 26 6 0 0.062494 9.652373 2.751388 27 6 0 1.188031 9.325426 1.997193 28 6 0 1.313333 9.799625 0.701620 29 6 0 0.353032 10.600202 0.105820 30 6 0 -0.775521 10.932531 0.846849 31 6 0 -0.899215 10.457726 2.141289 32 1 0 4.042594 11.816809 5.974080 33 1 0 0.794401 12.524818 3.468846 34 1 0 0.904582 7.946456 5.320450 35 1 0 -2.219797 8.957080 4.135875 36 1 0 -2.757780 7.022048 8.945781 37 1 0 -1.011526 6.825601 10.485853 38 1 0 0.658284 5.825456 11.985908 39 1 0 3.169949 4.940304 8.605377 40 1 0 1.475363 5.924164 7.098156 41 1 0 1.961327 8.705399 2.430221 42 1 0 0.485550 10.953718 -0.909415 43 1 0 -1.558837 11.555799 0.432509 44 1 0 -0.946243 11.045177 4.900734 45 1 0 -0.210272 10.061483 6.177641 46 1 0 -0.494632 6.482339 3.614678 47 1 0 -2.270412 6.502941 3.599965 48 1 0 -1.365073 7.426693 2.389986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904225 0.000000 3 F 8.727979 5.419684 0.000000 4 O 4.649162 4.244126 4.789959 0.000000 5 N 5.471862 3.865930 5.515395 2.843554 0.000000 6 N 5.993629 5.175390 6.092350 3.092441 1.352358 7 N 7.660601 5.274486 5.430582 4.464416 2.190560 8 N 2.553183 5.243553 7.421303 2.764413 4.375570 9 N 9.348857 12.642904 13.126089 8.980256 10.105210 10 C 7.268973 5.814035 5.996918 4.048281 2.083784 11 C 6.607196 3.970019 5.092181 3.780172 1.344173 12 C 4.096429 3.020902 5.802508 2.419220 1.447665 13 C 4.035575 2.883999 4.879471 1.404478 2.488594 14 C 2.848919 2.997871 5.891250 2.441324 3.846277 15 C 3.717707 3.808951 5.631731 2.953907 5.045654 16 C 1.733257 4.215171 7.178935 2.944300 4.279989 17 C 1.718009 6.318612 9.539277 4.985300 5.939821 18 C 2.539609 6.326725 8.790568 4.077952 5.343029 19 C 8.191606 11.531797 12.233051 7.951266 9.114080 20 C 3.986075 7.607057 9.482219 4.744688 6.035624 21 C 4.704312 8.679846 10.820010 6.054451 7.004718 22 C 6.078626 9.902080 11.610671 6.935278 7.903197 23 C 6.760619 10.171889 11.195952 6.737078 7.951142 24 C 6.292514 9.279622 9.909298 5.591266 7.112200 25 C 4.975493 7.966996 8.981282 4.462847 6.105878 26 C 5.265223 2.373880 3.622785 2.358832 2.976223 27 C 6.429392 3.622419 2.346919 2.646325 3.596870 28 C 7.599757 4.074800 1.344893 4.030584 4.596146 29 C 7.843572 3.614755 2.351571 4.944242 5.068995 30 C 6.923849 2.342252 3.608210 4.795892 4.647112 31 C 5.599977 1.354614 4.065354 3.685074 3.637987 32 H 8.069560 6.888846 6.622600 4.774555 3.125378 33 H 6.765435 3.343846 4.897540 4.260373 2.133173 34 H 4.126956 4.781714 5.735804 0.974275 3.238924 35 H 2.848868 2.275501 6.230801 3.357467 4.114774 36 H 2.453894 7.229384 10.618137 6.047845 6.865084 37 H 4.432350 8.683949 11.343043 6.555772 7.251133 38 H 6.777328 10.756406 12.649771 7.952098 8.740878 39 H 7.114981 9.724779 9.753957 5.780314 7.444263 40 H 4.914955 7.361389 7.989381 3.627619 5.630252 41 H 6.571664 4.511202 2.587079 2.247772 3.718911 42 H 8.877745 4.500887 2.596536 5.987669 6.030886 43 H 7.363203 2.555098 4.506537 5.765310 5.380564 44 H 4.130801 2.333252 6.146487 3.360561 2.075366 45 H 3.541984 3.867947 6.737298 2.709371 2.045895 46 H 4.208331 4.652198 5.517039 2.616015 5.170118 47 H 3.467258 4.384571 6.609528 3.938465 5.954734 48 H 4.613219 3.474647 4.914465 3.348221 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473344 6.432086 0.000000 9 N 9.129176 11.227724 7.624285 0.000000 10 C 1.320055 1.359439 5.759766 9.917801 0.000000 11 C 2.203396 1.321520 5.649994 11.283958 2.088249 12 C 2.438257 3.602036 3.345534 9.962256 3.475046 13 C 3.300542 4.376038 2.955619 9.967324 4.273124 14 C 4.630538 5.868220 2.474321 10.036597 5.726831 15 C 5.748346 6.878736 3.182304 10.375241 6.761214 16 C 4.757141 6.436871 1.302954 8.885035 6.016017 17 C 6.083950 8.071748 2.305144 7.760271 7.402030 18 C 5.281083 7.384892 1.379649 6.862048 6.588162 19 C 8.206962 10.361391 6.482042 1.159860 9.080676 20 C 5.645783 7.873229 2.463316 5.387457 6.876668 21 C 6.530786 8.781795 3.726327 4.831211 7.723748 22 C 7.238174 9.493620 4.871028 3.508707 8.325436 23 C 7.162200 9.377722 5.079528 2.595295 8.155112 24 C 6.362653 8.529852 4.247544 3.509258 7.353305 25 C 5.553403 7.738644 2.868485 4.832014 6.673695 26 C 3.993059 4.275880 4.420604 11.308217 4.589713 27 C 4.333062 4.331928 5.187447 11.481905 4.665073 28 C 5.394816 4.861499 6.538506 12.796391 5.475922 29 C 6.088663 5.318873 7.208857 13.881442 6.153365 30 C 5.852551 5.269418 6.681945 13.747305 6.096182 31 C 4.873229 4.766525 5.351271 12.525972 5.363057 32 H 2.099298 2.151370 6.393780 9.638108 1.080838 33 H 3.231556 2.148748 6.124036 12.220231 3.147835 34 H 3.266689 5.015985 1.926166 8.129210 4.389511 35 H 5.106429 6.101030 3.316517 10.930722 6.141675 36 H 6.955704 8.969577 3.347921 7.718647 8.262922 37 H 6.896193 9.101403 4.065797 5.634879 8.114330 38 H 8.056630 10.295852 5.827846 3.491335 9.113916 39 H 6.623729 8.678088 4.887661 3.492269 7.492331 40 H 5.165586 7.236115 2.525487 5.645528 6.256409 41 H 4.125877 4.411672 4.937673 10.680891 4.472356 42 H 7.024692 6.025623 8.283563 14.883926 6.961028 43 H 6.651615 5.946695 7.440745 14.657055 6.869622 44 H 3.262679 3.968804 4.036928 10.875125 4.124941 45 H 2.522467 4.196082 2.737462 9.113475 3.756083 46 H 5.645157 6.910119 3.002209 9.651566 6.643127 47 H 6.656289 7.875464 3.486568 10.576392 7.732308 48 H 6.074664 6.861044 4.184822 11.331513 6.938808 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346050 1.553553 0.000000 14 C 4.760556 2.549272 1.563834 0.000000 15 C 5.839159 3.921328 2.560271 1.535517 0.000000 16 C 5.443034 2.968045 2.521210 1.506481 2.487521 17 C 7.220754 4.774883 4.810210 3.917146 4.683990 18 C 6.668268 4.355244 4.256206 3.668887 4.359693 19 C 10.329981 8.891787 8.888853 8.909356 9.277173 20 C 7.372330 5.318705 5.261165 4.931391 5.495137 21 C 8.340853 6.338555 6.491827 6.137526 6.787136 22 C 9.211683 7.410129 7.553868 7.333997 7.902582 23 C 9.215205 7.603540 7.587595 7.528086 7.942598 24 C 8.348212 6.779863 6.569651 6.589188 6.879302 25 C 7.384063 5.594693 5.322116 5.229819 5.568203 26 C 3.218312 2.512412 1.526217 2.538099 3.003509 27 C 3.605786 3.567761 2.533156 3.629266 3.682335 28 C 4.237405 4.702532 3.806447 4.778965 4.684980 29 C 4.539617 5.064384 4.351027 5.133806 5.126134 30 C 4.232434 4.383419 3.849073 4.427619 4.658811 31 C 3.575485 3.107892 2.562995 3.125089 3.625024 32 H 3.131900 4.461696 5.200900 6.636393 7.615738 33 H 1.080477 2.854905 3.538931 4.812987 5.838200 34 H 4.374836 2.655336 1.924545 2.488029 3.075813 35 H 4.872755 2.750050 2.166476 1.092111 2.154495 36 H 8.144703 5.732879 5.869230 4.953818 5.683906 37 H 8.578943 6.487844 6.781052 6.303462 7.067091 38 H 10.039297 8.262407 8.510230 8.263375 8.882985 39 H 8.601857 7.243135 6.914380 7.064441 7.216377 40 H 6.851722 5.129286 4.619255 4.608389 4.789534 41 H 3.912861 3.807861 2.725420 3.871177 3.833185 42 H 5.363105 6.108964 5.433881 6.185458 6.093994 43 H 4.887229 5.066495 4.698357 5.102192 5.371832 44 H 2.733690 1.090367 2.190349 2.807906 4.226831 45 H 3.309036 1.090314 2.180516 2.761905 4.198671 46 H 6.023430 4.220529 2.781793 2.169516 1.092033 47 H 6.795323 4.715383 3.510902 2.171526 1.092347 48 H 5.800453 4.242376 2.824862 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613661 5.702192 0.000000 20 C 3.596573 2.537510 1.474677 4.227596 0.000000 21 C 4.716932 3.034780 2.503547 3.719584 1.400250 22 C 5.972915 4.411633 3.775462 2.453549 2.420880 23 C 6.316441 5.202716 4.266764 1.435435 2.792161 24 C 5.538486 4.939346 3.764800 2.453791 2.421013 25 C 4.155874 3.756630 2.486852 3.720107 1.399863 26 C 3.866641 6.243134 5.748588 10.258945 6.749640 27 C 4.882213 7.240927 6.555025 10.498489 7.364166 28 C 6.137886 8.534791 7.909061 11.834342 8.745685 29 C 6.585739 8.991417 8.551383 12.879865 9.539340 30 C 5.874188 8.214130 7.955368 12.694191 9.079973 31 C 4.527788 6.848307 6.598247 11.451448 7.747378 32 H 6.812160 8.021406 7.119117 8.896244 7.199056 33 H 5.697753 7.609055 7.193437 11.235049 8.049790 34 H 2.452972 4.195268 3.175505 7.072079 3.772351 35 H 2.120052 4.267313 4.329120 9.790055 5.699091 36 H 3.489709 1.079779 2.208779 6.611399 2.940067 37 H 4.822886 2.753576 2.729225 4.584743 2.161138 38 H 6.859515 5.077133 4.648613 2.675374 3.403674 39 H 6.179930 5.875682 4.633381 2.675759 3.403981 40 H 3.778664 4.023014 2.686508 4.593601 2.150938 41 H 4.904130 7.143520 6.283568 9.740574 6.905648 42 H 7.650928 10.059226 9.629225 13.898520 10.611240 43 H 6.517784 8.773202 8.654893 13.585942 9.854574 44 H 3.356334 5.095696 4.951275 9.788027 6.059531 45 H 2.579468 3.930863 3.509044 8.030036 4.423397 46 H 2.771821 4.805821 4.202433 8.590572 5.102905 47 H 2.697425 4.501058 4.416722 9.468506 5.611703 48 H 3.440355 5.716481 5.412512 10.249733 6.538515 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789164 2.407569 1.386120 0.000000 26 C 8.005921 9.042505 8.998186 7.904906 6.702721 27 C 8.678988 9.581268 9.337822 8.132043 7.056864 28 C 10.062186 10.964570 10.698340 9.472415 8.421649 29 C 10.818383 11.820454 11.681095 10.510630 9.378364 30 C 10.293832 11.396448 11.419678 10.343315 9.121423 31 C 8.937339 10.064392 10.147803 9.122073 7.867776 32 H 7.957286 8.390936 8.115213 7.366370 6.878065 33 H 9.046899 10.005278 10.067675 9.182975 8.135516 34 H 5.091737 5.978402 5.818374 4.709310 3.526912 35 H 6.793381 8.061472 8.385724 7.534698 6.162451 36 H 2.942644 4.261988 5.272402 5.281502 4.281301 37 H 1.084397 2.133402 3.385690 3.873405 3.401982 38 H 2.146847 1.083861 2.157584 3.408491 3.873000 39 H 3.873217 3.408599 2.157024 1.083981 2.147637 40 H 3.395692 3.872715 3.390750 2.142441 1.083569 41 H 8.239154 9.026506 8.651124 7.392604 6.419265 42 H 11.896384 12.887310 12.719944 11.529833 10.419494 43 H 11.021435 12.176224 12.282808 11.252780 9.998148 44 H 6.996836 8.149191 8.469565 7.717671 6.493505 45 H 5.341695 6.429159 6.724734 6.024386 4.851638 46 H 6.461647 7.448801 7.319179 6.159511 4.928025 47 H 6.817036 7.974615 8.117503 7.145017 5.828643 48 H 7.844138 8.946283 8.938125 7.824734 6.542649 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825211 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559832 5.492827 6.270306 7.037718 7.091169 33 H 3.049816 3.543559 3.918355 3.899858 3.445998 34 H 3.196771 3.609147 4.993487 5.876984 5.634935 35 H 2.758457 4.040164 4.998700 5.055752 4.099515 36 H 7.296784 8.316119 9.604951 10.031213 9.209447 37 H 8.304584 9.118362 10.487184 11.129003 10.480123 38 H 10.013822 10.597398 11.981580 12.807336 12.337611 39 H 8.131977 8.174680 9.461998 10.593013 10.567321 40 H 5.898316 6.137668 7.480717 8.486325 8.320400 41 H 2.146037 1.081635 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410124 3.868860 3.377266 2.162205 1.083386 44 H 2.752661 3.992895 4.928452 4.987716 4.059041 45 H 3.461356 4.469136 5.690057 6.121645 5.430983 46 H 3.332383 3.678418 4.770643 5.476077 5.248237 47 H 4.010169 4.743009 5.666725 5.989913 5.425461 48 H 2.668747 3.205903 3.956672 4.270885 3.875532 31 32 33 34 35 31 C 0.000000 32 H 6.399911 0.000000 33 H 2.983892 4.162719 0.000000 34 H 4.434774 5.025334 4.939836 0.000000 35 H 2.823870 7.125629 4.717951 3.490891 0.000000 36 H 7.845970 8.835487 8.537873 5.235499 5.212386 37 H 9.101466 8.415009 9.218505 5.622204 6.806273 38 H 10.990916 9.137392 10.836989 6.999116 8.928238 39 H 9.422551 7.414280 9.463193 4.995956 8.072193 40 H 7.124768 6.525142 7.563348 2.752397 5.623868 41 H 3.367021 5.154753 4.126551 3.169563 4.522653 42 H 3.386795 7.796153 4.661858 6.930399 6.063037 43 H 2.135602 7.883728 3.961827 6.556505 4.572212 44 H 2.821674 5.161006 2.696197 3.633701 2.562635 45 H 4.113853 4.605375 3.796704 2.539884 3.070294 46 H 4.258904 7.389843 6.180164 2.647848 3.061403 47 H 4.432634 8.586482 6.758201 3.889009 2.512482 48 H 3.076692 7.833372 5.640758 3.742874 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726912 2.457381 0.000000 39 H 6.291860 4.957345 4.303480 0.000000 40 H 4.747480 4.298104 4.956559 2.472108 0.000000 41 H 8.219256 8.790035 10.064947 7.332753 5.455369 42 H 11.095139 12.212073 13.878698 11.571448 9.507751 43 H 9.719473 11.124030 13.085621 11.529178 9.238643 44 H 5.985786 7.000188 8.945372 8.242383 6.075986 45 H 4.836378 5.447350 7.241151 6.598959 4.561372 46 H 5.816681 6.899135 8.475742 6.380760 4.040675 47 H 5.393027 7.007450 8.908439 7.556025 5.157824 48 H 6.714299 8.125846 9.936783 8.085768 5.700222 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518488 0.000000 44 H 4.475707 5.984666 4.538837 0.000000 45 H 4.538498 7.176811 6.087541 1.771948 0.000000 46 H 3.518050 6.435947 6.082658 4.762078 4.411339 47 H 4.911898 6.909360 6.005872 4.906866 4.853021 48 H 3.563937 5.172114 4.573705 4.424105 4.756261 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319094 0.0729731 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4764219350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4339656762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000032 -0.000003 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3661 3511. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3673 3474. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000765 0.000001819 0.000001107 2 9 0.000000808 0.000002166 0.000001106 3 9 -0.000001697 -0.000000452 -0.000000692 4 8 -0.000000737 -0.000000938 0.000000340 5 7 0.000001206 -0.000000072 -0.000000340 6 7 0.000002201 -0.000001082 -0.000000495 7 7 0.000001913 -0.000001312 -0.000000104 8 7 -0.000000395 -0.000000197 -0.000000034 9 7 -0.000000767 -0.000003050 -0.000002120 10 6 0.000002430 -0.000002031 -0.000000746 11 6 0.000002225 -0.000000184 0.000000449 12 6 0.000000194 -0.000000297 0.000000593 13 6 0.000000495 0.000000548 0.000000004 14 6 -0.000000604 0.000000668 0.000001544 15 6 -0.000001359 0.000001577 0.000000499 16 6 -0.000000665 0.000001823 0.000000530 17 6 0.000000152 0.000001234 0.000000961 18 6 -0.000000024 0.000000450 0.000000482 19 6 0.000000895 -0.000002594 -0.000001517 20 6 -0.000000028 -0.000000390 -0.000000190 21 6 0.000000519 -0.000000481 -0.000000090 22 6 0.000000209 -0.000000697 -0.000000829 23 6 -0.000000323 -0.000001766 -0.000001311 24 6 -0.000000663 -0.000001584 -0.000001275 25 6 -0.000000468 -0.000000960 -0.000000545 26 6 -0.000000387 0.000000562 0.000000493 27 6 -0.000000537 -0.000000160 -0.000000145 28 6 -0.000000964 -0.000000272 -0.000000195 29 6 -0.000000803 0.000001108 0.000000117 30 6 -0.000000267 0.000001349 0.000000792 31 6 -0.000000660 0.000001111 0.000000872 32 1 0.000002354 -0.000002285 -0.000001102 33 1 0.000001621 -0.000000051 0.000000487 34 1 -0.000000441 0.000000211 -0.000001023 35 1 -0.000000361 0.000001693 0.000001088 36 1 0.000000379 0.000001554 0.000001085 37 1 0.000000826 0.000000100 0.000000422 38 1 0.000000722 -0.000001171 -0.000000374 39 1 -0.000000934 -0.000002276 -0.000001787 40 1 -0.000000862 -0.000000981 -0.000000839 41 1 -0.000001184 -0.000000531 -0.000000696 42 1 -0.000001111 0.000000816 0.000000299 43 1 -0.000000049 0.000001926 0.000001013 44 1 0.000001347 0.000000998 0.000000600 45 1 0.000001330 0.000000155 0.000000517 46 1 -0.000002243 0.000000815 0.000000010 47 1 -0.000002117 0.000001778 0.000000712 48 1 -0.000001941 0.000001352 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003050 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 0.000000944 RMS 0.000000215 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 DE= 7.91D-11 DEPred=-9.65D-12 R=-8.20D+00 Trust test=-8.20D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00186 0.00272 0.00364 0.00515 0.00549 Eigenvalues --- 0.00745 0.00918 0.00982 0.01257 0.01485 Eigenvalues --- 0.01640 0.01681 0.01906 0.01947 0.02005 Eigenvalues --- 0.02014 0.02085 0.02101 0.02129 0.02185 Eigenvalues --- 0.02197 0.02231 0.02241 0.02244 0.02318 Eigenvalues --- 0.02320 0.02390 0.02398 0.02465 0.02621 Eigenvalues --- 0.02682 0.03075 0.03348 0.04365 0.04571 Eigenvalues --- 0.04818 0.05024 0.05318 0.05487 0.05588 Eigenvalues --- 0.05761 0.05824 0.06194 0.06481 0.06975 Eigenvalues --- 0.07948 0.08028 0.08856 0.09174 0.11678 Eigenvalues --- 0.12485 0.13034 0.13351 0.14380 0.14625 Eigenvalues --- 0.15141 0.15285 0.15656 0.15699 0.15853 Eigenvalues --- 0.15940 0.15973 0.16033 0.16245 0.16605 Eigenvalues --- 0.17294 0.18047 0.19082 0.20028 0.20507 Eigenvalues --- 0.21439 0.21663 0.21956 0.22111 0.22481 Eigenvalues --- 0.22600 0.22969 0.23545 0.23798 0.24002 Eigenvalues --- 0.24327 0.24851 0.25385 0.25909 0.26643 Eigenvalues --- 0.28128 0.28474 0.29599 0.30497 0.30738 Eigenvalues --- 0.32271 0.32659 0.33534 0.33889 0.34389 Eigenvalues --- 0.34641 0.34685 0.34781 0.35191 0.35332 Eigenvalues --- 0.35433 0.35511 0.35565 0.35634 0.35651 Eigenvalues --- 0.35887 0.35979 0.36371 0.36618 0.37217 Eigenvalues --- 0.37709 0.38224 0.39813 0.41681 0.41836 Eigenvalues --- 0.42517 0.42739 0.43484 0.44297 0.45245 Eigenvalues --- 0.45740 0.46022 0.46506 0.47152 0.47949 Eigenvalues --- 0.48305 0.48407 0.49417 0.50155 0.51313 Eigenvalues --- 0.52017 0.53261 0.53749 0.55058 0.59978 Eigenvalues --- 0.61357 0.65720 1.26444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 128 127 126 125 124 RFO step: Lambda=-3.53417225D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02744 0.46682 0.08774 0.34505 0.07295 Iteration 1 RMS(Cart)= 0.00002529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 -0.00001 0.00000 -0.00001 3.14150 A85 3.14188 0.00000 0.00001 0.00000 0.00001 3.14189 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26449 0.00000 0.00000 0.00000 -0.00001 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 -0.00001 -0.84895 D7 -2.94998 0.00000 0.00000 0.00000 -0.00001 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58261 0.00000 0.00003 0.00000 0.00003 -1.58258 D15 2.55895 0.00000 0.00003 0.00000 0.00003 2.55898 D16 0.51525 0.00000 0.00003 0.00000 0.00003 0.51528 D17 1.48599 0.00000 0.00003 0.00000 0.00003 1.48602 D18 -0.65563 0.00000 0.00003 0.00000 0.00003 -0.65560 D19 -2.69933 0.00000 0.00003 0.00000 0.00003 -2.69930 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00001 0.00000 0.00001 -3.13630 D30 0.95271 0.00000 0.00002 0.00000 0.00002 0.95273 D31 3.07484 0.00000 0.00002 0.00000 0.00002 3.07486 D32 -1.09203 0.00000 0.00002 0.00000 0.00002 -1.09201 D33 3.07680 0.00000 0.00002 0.00000 0.00002 3.07682 D34 -1.08425 0.00000 0.00001 0.00000 0.00001 -1.08424 D35 1.03206 0.00000 0.00001 0.00000 0.00001 1.03208 D36 -1.11123 0.00000 0.00002 0.00000 0.00002 -1.11121 D37 1.01090 0.00000 0.00001 0.00000 0.00001 1.01092 D38 3.12721 0.00000 0.00001 0.00000 0.00001 3.12723 D39 -1.04233 0.00000 0.00001 0.00000 0.00001 -1.04233 D40 1.08946 0.00000 0.00001 0.00000 0.00001 1.08946 D41 -3.13060 0.00000 0.00001 0.00000 0.00001 -3.13060 D42 3.12829 0.00000 0.00001 0.00000 0.00001 3.12830 D43 -1.02310 0.00000 0.00001 0.00000 0.00001 -1.02310 D44 1.04002 0.00000 0.00001 0.00000 0.00001 1.04003 D45 1.02372 0.00000 0.00001 0.00000 0.00001 1.02373 D46 -3.12767 0.00000 0.00001 0.00000 0.00001 -3.12767 D47 -1.06455 0.00000 0.00001 0.00000 0.00001 -1.06454 D48 -0.02880 0.00000 0.00000 0.00000 0.00001 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04344 0.00000 0.00001 0.00000 0.00001 2.04345 D51 -1.06626 0.00000 0.00001 0.00000 0.00001 -1.06626 D52 -2.13105 0.00000 0.00001 0.00000 0.00001 -2.13104 D53 1.04243 0.00000 0.00001 0.00000 0.00001 1.04244 D54 1.00705 0.00000 0.00001 0.00000 0.00001 1.00705 D55 3.10351 0.00000 0.00001 0.00000 0.00001 3.10352 D56 -1.08917 0.00000 0.00001 0.00000 0.00001 -1.08916 D57 -1.13154 0.00000 0.00001 0.00000 0.00001 -1.13153 D58 0.96493 0.00000 0.00001 0.00000 0.00001 0.96493 D59 3.05543 0.00000 0.00001 0.00000 0.00001 3.05543 D60 3.08501 0.00000 0.00001 0.00000 0.00001 3.08502 D61 -1.10171 0.00000 0.00001 0.00000 0.00001 -1.10170 D62 0.98880 0.00000 0.00001 0.00000 0.00001 0.98880 D63 2.36967 0.00000 -0.00001 0.00001 0.00000 2.36967 D64 -0.78750 0.00000 -0.00001 0.00000 -0.00001 -0.78751 D65 -1.76457 0.00000 -0.00001 0.00001 0.00000 -1.76457 D66 1.36144 0.00000 -0.00001 0.00000 -0.00001 1.36143 D67 0.30965 0.00000 -0.00001 0.00001 -0.00001 0.30964 D68 -2.84753 0.00000 -0.00001 0.00000 -0.00001 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83194 0.00000 0.00003 0.00000 0.00002 2.83196 D74 -0.30744 0.00000 0.00003 0.00000 0.00002 -0.30741 D75 -0.32085 0.00000 0.00003 0.00000 0.00003 -0.32082 D76 2.82296 0.00000 0.00003 0.00000 0.00003 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00001 0.00000 0.00001 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13177 0.00000 0.00000 0.00000 -0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.169825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927725 6.677285 2 9 0 -2.006956 10.812353 2.835641 3 9 0 2.412122 9.469354 -0.000038 4 8 0 1.072986 8.393430 4.471296 5 7 0 1.117227 11.169765 5.084398 6 7 0 2.151836 10.906624 5.914587 7 7 0 2.699502 12.551035 4.462259 8 7 0 -0.511397 7.358179 6.486239 9 7 0 3.789809 4.281819 11.978539 10 6 0 3.071503 11.759469 5.502987 11 6 0 1.463907 12.145446 4.227275 12 6 0 -0.104884 10.396158 5.145337 13 6 0 -0.064475 9.169029 4.193471 14 6 0 -1.365202 8.319471 4.372191 15 6 0 -1.373788 7.104272 3.433560 16 6 0 -1.499399 7.859329 5.800387 17 6 0 -2.209265 7.235671 8.040564 18 6 0 -0.890955 7.007092 7.765342 19 6 0 2.997852 4.744178 11.268396 20 6 0 0.109674 6.428942 8.681396 21 6 0 -0.108389 6.398427 10.064225 22 6 0 0.832833 5.843570 10.916354 23 6 0 2.017506 5.316114 10.389597 24 6 0 2.251261 5.348851 9.010506 25 6 0 1.300575 5.902537 8.167323 26 6 0 0.062501 9.652371 2.751390 27 6 0 1.188030 9.325417 1.997189 28 6 0 1.313329 9.799618 0.701616 29 6 0 0.353032 10.600207 0.105824 30 6 0 -0.775513 10.932543 0.846860 31 6 0 -0.899204 10.457735 2.141300 32 1 0 4.042622 11.816819 5.973994 33 1 0 0.794340 12.524862 3.468886 34 1 0 0.904587 7.946446 5.320446 35 1 0 -2.219790 8.957076 4.135874 36 1 0 -2.757783 7.022061 8.945783 37 1 0 -1.011553 6.825561 10.485853 38 1 0 0.658254 5.825420 11.985910 39 1 0 3.169962 4.940336 8.605391 40 1 0 1.475380 5.924193 7.098167 41 1 0 1.961323 8.705382 2.430209 42 1 0 0.485547 10.953724 -0.909412 43 1 0 -1.558825 11.555820 0.432525 44 1 0 -0.946237 11.045161 4.900752 45 1 0 -0.210242 10.061466 6.177648 46 1 0 -0.494633 6.482327 3.614686 47 1 0 -2.270412 6.502940 3.599964 48 1 0 -1.365061 7.426684 2.389988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904223 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649162 4.244126 4.789961 0.000000 5 N 5.471861 3.865899 5.515400 2.843570 0.000000 6 N 5.993652 5.175360 6.092314 3.092435 1.352358 7 N 7.660600 5.274433 5.430602 4.464451 2.190561 8 N 2.553183 5.243556 7.421308 2.764418 4.375587 9 N 9.348855 12.642902 13.126114 8.980265 10.105230 10 C 7.268991 5.813992 5.996890 4.048293 2.083785 11 C 6.607182 3.969971 5.092225 3.780211 1.344173 12 C 4.096421 3.020893 5.802514 2.419221 1.447666 13 C 4.035573 2.883999 4.879471 1.404478 2.488596 14 C 2.848917 2.997882 5.891247 2.441322 3.846280 15 C 3.717708 3.808973 5.631725 2.953901 5.045658 16 C 1.733256 4.215174 7.178935 2.944301 4.279995 17 C 1.718009 6.318608 9.539279 4.985304 5.939829 18 C 2.539608 6.326724 8.790574 4.077957 5.343043 19 C 8.191605 11.531791 12.233069 7.951271 9.114096 20 C 3.986074 7.607054 9.482229 4.744694 6.035640 21 C 4.704309 8.679847 10.820026 6.054464 7.004747 22 C 6.078623 9.902078 11.610688 6.935289 7.903224 23 C 6.760618 10.171883 11.195966 6.737082 7.951156 24 C 6.292515 9.279614 9.909305 5.591262 7.112200 25 C 4.975494 7.966988 8.981287 4.462842 6.105877 26 C 5.265219 2.373880 3.622785 2.358833 2.976215 27 C 6.429388 3.622419 2.346920 2.646327 3.596873 28 C 7.599752 4.074800 1.344893 4.030586 4.596144 29 C 7.843566 3.614754 2.351570 4.944244 5.068983 30 C 6.923842 2.342252 3.608209 4.795892 4.647092 31 C 5.599971 1.354613 4.065354 3.685075 3.637968 32 H 8.069588 6.888803 6.622551 4.774561 3.125379 33 H 6.765404 3.343792 4.897630 4.260423 2.133172 34 H 4.126957 4.781712 5.735806 0.974274 3.238938 35 H 2.848866 2.275513 6.230794 3.357466 4.114775 36 H 2.453893 7.229378 10.618139 6.047849 6.865089 37 H 4.432346 8.683956 11.343064 6.555792 7.251174 38 H 6.777324 10.756406 12.649793 7.952112 8.740912 39 H 7.114982 9.724767 9.753960 5.780303 7.444253 40 H 4.914958 7.361379 7.989379 3.627603 5.630236 41 H 6.571662 4.511202 2.587079 2.247775 3.718925 42 H 8.877738 4.500886 2.596537 5.987671 6.030874 43 H 7.363197 2.555098 4.506536 5.765311 5.380540 44 H 4.130776 2.333240 6.146502 3.360562 2.075365 45 H 3.541988 3.867948 6.737299 2.709365 2.045898 46 H 4.208329 4.652221 5.517045 2.616013 5.170127 47 H 3.467262 4.384592 6.609519 3.938462 5.954737 48 H 4.613223 3.474679 4.914451 3.348211 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473372 6.432116 0.000000 9 N 9.129212 11.227786 7.624286 0.000000 10 C 1.320055 1.359440 5.759801 9.917863 0.000000 11 C 2.203395 1.321520 5.650015 11.283996 2.088249 12 C 2.438260 3.602037 3.345532 9.962251 3.475049 13 C 3.300532 4.376046 2.955623 9.967328 4.273121 14 C 4.630540 5.868225 2.474321 10.036598 5.726834 15 C 5.748340 6.878746 3.182301 10.375242 6.761213 16 C 4.757159 6.436883 1.302955 8.885036 6.016035 17 C 6.083986 8.071763 2.305144 7.760269 7.402064 18 C 5.281120 7.384920 1.379649 6.862047 6.588202 19 C 8.206994 10.361444 6.482041 1.159860 9.080731 20 C 5.645820 7.873267 2.463316 5.387456 6.876716 21 C 6.530846 8.781848 3.726329 4.831209 7.723819 22 C 7.238229 9.493676 4.871028 3.508705 8.325506 23 C 7.162232 9.377769 5.079527 2.595295 8.155164 24 C 6.362659 8.529884 4.247541 3.509261 7.353333 25 C 5.553409 7.738671 2.868481 4.832016 6.673719 26 C 3.993030 4.275874 4.420607 11.308224 4.589688 27 C 4.333030 4.331943 5.187452 11.481921 4.665050 28 C 5.394778 4.861503 6.538511 12.796409 5.475888 29 C 6.088622 5.318851 7.208861 13.881456 6.153319 30 C 5.852513 5.269379 6.681948 13.747312 6.096134 31 C 4.873197 4.766491 5.351274 12.525976 5.363018 32 H 2.099299 2.151369 6.393822 9.638190 1.080838 33 H 3.231555 2.148748 6.124049 12.220262 3.147835 34 H 3.266694 5.016019 1.926173 8.129219 4.389532 35 H 5.106435 6.101024 3.316518 10.930723 6.141675 36 H 6.955742 8.969588 3.347922 7.718646 8.262957 37 H 6.896273 9.101465 4.065802 5.634875 8.114416 38 H 8.056698 10.295917 5.827848 3.491331 9.114000 39 H 6.623715 8.678111 4.887656 3.492275 7.492341 40 H 5.165566 7.236126 2.525481 5.645530 6.256409 41 H 4.125852 4.411710 4.937680 10.680912 4.472349 42 H 7.024649 6.025599 8.283567 14.883943 6.960980 43 H 6.651576 5.946642 7.440749 14.657060 6.869570 44 H 3.262685 3.968797 4.036915 10.875109 4.124943 45 H 2.522481 4.196084 2.737459 9.113456 3.756092 46 H 5.645153 6.910144 3.002202 9.651566 6.643134 47 H 6.656290 7.875471 3.486567 10.576397 7.732311 48 H 6.074648 6.861046 4.184819 11.331513 6.938796 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346065 1.553553 0.000000 14 C 4.760561 2.549271 1.563836 0.000000 15 C 5.839173 3.921328 2.560272 1.535517 0.000000 16 C 5.443038 2.968040 2.521210 1.506481 2.487521 17 C 7.220752 4.774876 4.810211 3.917145 4.683991 18 C 6.668282 4.355239 4.256208 3.668886 4.359691 19 C 10.330012 8.891777 8.888853 8.909355 9.277173 20 C 7.372351 5.318698 5.261167 4.931390 5.495135 21 C 8.340883 6.338559 6.491835 6.137527 6.787133 22 C 9.211714 7.410129 7.553873 7.333997 7.902579 23 C 9.215231 7.603530 7.587594 7.528084 7.942597 24 C 8.348229 6.779842 6.569644 6.589184 6.879303 25 C 7.384076 5.594672 5.322108 5.229815 5.568205 26 C 3.218322 2.512413 1.526217 2.538100 3.003513 27 C 3.605822 3.567766 2.533156 3.629264 3.682331 28 C 4.237435 4.702537 3.806447 4.778963 4.684978 29 C 4.539621 5.064387 4.351027 5.133806 5.126139 30 C 4.232415 4.383418 3.849072 4.427622 4.658821 31 C 3.575465 3.107889 2.562994 3.125092 3.625036 32 H 3.131900 4.461699 5.200894 6.636398 7.615734 33 H 1.080477 2.854903 3.538954 4.812992 5.838221 34 H 4.374868 2.655332 1.924543 2.488027 3.075808 35 H 4.872748 2.750054 2.166477 1.092111 2.154495 36 H 8.144695 5.732870 5.869230 4.953817 5.683908 37 H 8.578979 6.487860 6.781067 6.303467 7.067088 38 H 10.039334 8.262413 8.510239 8.263376 8.882981 39 H 8.601868 7.243107 6.914367 7.064436 7.216379 40 H 6.851726 5.129255 4.619240 4.608384 4.789540 41 H 3.912916 3.807868 2.725421 3.871174 3.833176 42 H 5.363109 6.108966 5.433881 6.185457 6.093998 43 H 4.887196 5.066493 4.698358 5.102196 5.371846 44 H 2.733678 1.090367 2.190347 2.807898 4.226826 45 H 3.309034 1.090314 2.180516 2.761911 4.198673 46 H 6.023459 4.220530 2.781797 2.169516 1.092033 47 H 6.795331 4.715383 3.510903 2.171526 1.092348 48 H 5.800465 4.242378 2.824862 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613661 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716933 3.034775 2.503547 3.719584 1.400250 22 C 5.972915 4.411630 3.775461 2.453549 2.420880 23 C 6.316440 5.202716 4.266763 1.435435 2.792161 24 C 5.538484 4.939349 3.764799 2.453792 2.421013 25 C 4.155873 3.756633 2.486852 3.720107 1.399863 26 C 3.866641 6.243134 5.748590 10.258949 6.749643 27 C 4.882213 7.240928 6.555029 10.498499 7.364173 28 C 6.137885 8.534791 7.909065 11.834354 8.745692 29 C 6.585739 8.991416 8.551386 12.879874 9.539345 30 C 5.874188 8.214127 7.955368 12.694194 9.079974 31 C 4.527788 6.848304 6.598247 11.451448 7.747378 32 H 6.812185 8.021454 7.119171 8.896318 7.199119 33 H 5.697748 7.609036 7.193438 11.235073 8.049799 34 H 2.452974 4.195273 3.175511 7.072084 3.772358 35 H 2.120051 4.267312 4.329120 9.790054 5.699091 36 H 3.489709 1.079779 2.208781 6.611400 2.940068 37 H 4.822889 2.753569 2.729226 4.584742 2.161139 38 H 6.859515 5.077128 4.648612 2.675374 3.403673 39 H 6.179927 5.875686 4.633380 2.675760 3.403981 40 H 3.778663 4.023021 2.686509 4.593600 2.150938 41 H 4.904131 7.143524 6.283576 9.740588 6.905658 42 H 7.650927 10.059224 9.629227 13.898530 10.611245 43 H 6.517785 8.773198 8.654893 13.585943 9.854574 44 H 3.356315 5.095672 4.951256 9.788008 6.059512 45 H 2.579468 3.930861 3.509038 8.030015 4.423384 46 H 2.771819 4.805818 4.202427 8.590570 5.102900 47 H 2.697427 4.501062 4.416723 9.468510 5.611705 48 H 3.440357 5.716483 5.412511 10.249731 6.538513 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005930 9.042511 8.998188 7.904903 6.702717 27 C 8.679001 9.581281 9.337830 8.132045 7.056865 28 C 10.062199 10.964583 10.698349 9.472418 8.421651 29 C 10.818392 11.820464 11.681100 10.510631 9.378364 30 C 10.293837 11.396453 11.419679 10.343311 9.121419 31 C 8.937344 10.064395 10.147802 9.122067 7.867771 32 H 7.957378 8.391029 8.115283 7.366409 6.878099 33 H 9.046912 10.005295 10.067693 9.182990 8.135526 34 H 5.091750 5.978413 5.818378 4.709306 3.526908 35 H 6.793383 8.061473 8.385723 7.534694 6.162448 36 H 2.942638 4.261985 5.272404 5.281509 4.281309 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390748 2.142440 1.083569 41 H 8.239172 9.026523 8.651136 7.392609 6.419268 42 H 11.896394 12.887320 12.719951 11.529836 10.419495 43 H 11.021439 12.176227 12.282808 11.252776 9.998144 44 H 6.996826 8.149178 8.469544 7.717643 6.493476 45 H 5.341696 6.429152 6.724712 6.024352 4.851605 46 H 6.461639 7.448795 7.319175 6.159511 4.928026 47 H 6.817033 7.974614 8.117507 7.145027 5.828653 48 H 7.844135 8.946280 8.938122 7.824733 6.542649 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559800 5.492791 6.270256 7.037658 7.091112 33 H 3.049852 3.543633 3.918430 3.899902 3.446003 34 H 3.196770 3.609147 4.993488 5.876985 5.634935 35 H 2.758456 4.040159 4.998693 5.055748 4.099514 36 H 7.296782 8.316121 9.604951 10.031210 9.209442 37 H 8.304598 9.118381 10.487201 11.129018 10.480133 38 H 10.013832 10.597414 11.981597 12.807349 12.337618 39 H 8.131969 8.174676 9.461996 10.593010 10.567314 40 H 5.898305 6.137660 7.480712 8.486320 8.320392 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752666 3.992906 4.928465 4.987727 4.059048 45 H 3.461356 4.469136 5.690058 6.121647 5.430985 46 H 3.332395 3.678425 4.770652 5.476091 5.248254 47 H 4.010171 4.743004 5.666720 5.989914 5.425467 48 H 2.668750 3.205894 3.956664 4.270889 3.875546 31 32 33 34 35 31 C 0.000000 32 H 6.399867 0.000000 33 H 2.983888 4.162719 0.000000 34 H 4.434773 5.025353 4.939871 0.000000 35 H 2.823871 7.125631 4.717939 3.490891 0.000000 36 H 7.845965 8.835539 8.537845 5.235505 5.212384 37 H 9.101476 8.415119 9.218520 5.622224 6.806279 38 H 10.990922 9.137502 10.837008 6.999131 8.928240 39 H 9.422541 7.414297 9.463208 4.995946 8.072188 40 H 7.124758 6.525147 7.563354 2.752381 5.623863 41 H 3.367021 5.154731 4.126637 3.169566 4.522648 42 H 3.386795 7.796088 4.661901 6.930400 6.063032 43 H 2.135603 7.883667 3.961807 6.556505 4.572213 44 H 2.821676 5.161010 2.696176 3.633694 2.562630 45 H 4.113855 4.605388 3.796695 2.539872 3.070309 46 H 4.258921 7.389846 6.180205 2.647844 3.061402 47 H 4.432642 8.586485 6.758212 3.889009 2.512478 48 H 3.076709 7.833353 5.640785 3.742866 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726905 2.457379 0.000000 39 H 6.291869 4.957346 4.303482 0.000000 40 H 4.747490 4.298106 4.956559 2.472106 0.000000 41 H 8.219260 8.790058 10.064968 7.332752 5.455363 42 H 11.095135 12.212088 13.878712 11.571447 9.507748 43 H 9.719467 11.124039 13.085626 11.529171 9.238636 44 H 5.985759 7.000189 8.945365 8.242350 6.075950 45 H 4.836375 5.447368 7.241152 6.598916 4.561327 46 H 5.816680 6.899127 8.475734 6.380763 4.040681 47 H 5.393033 7.007444 8.908434 7.556037 5.157841 48 H 6.714302 8.125845 9.936779 8.085766 5.700223 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475718 5.984678 4.538842 0.000000 45 H 4.538497 7.176814 6.087545 1.771950 0.000000 46 H 3.518050 6.435961 6.082678 4.762075 4.411336 47 H 4.911889 6.909360 6.005882 4.906858 4.853026 48 H 3.563919 5.172117 4.573725 4.424107 4.756264 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729729 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4759608615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4335046145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000022 -0.000003 0.000007 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2210 1157. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000086 0.000001968 0.000001233 2 9 0.000000378 0.000001828 0.000001238 3 9 -0.000001583 -0.000000536 -0.000000669 4 8 -0.000000376 -0.000000305 -0.000000375 5 7 0.000001358 -0.000000760 0.000000311 6 7 0.000001705 -0.000001050 -0.000000371 7 7 0.000002479 -0.000001545 -0.000000174 8 7 -0.000000210 0.000000474 0.000000173 9 7 -0.000000059 -0.000003094 -0.000001973 10 6 0.000001964 -0.000001532 -0.000000839 11 6 0.000001837 -0.000000465 -0.000000056 12 6 0.000001057 0.000000430 0.000000445 13 6 -0.000000154 0.000000374 0.000000262 14 6 -0.000000559 0.000001268 0.000000623 15 6 -0.000001803 0.000001387 0.000000490 16 6 -0.000000418 0.000001052 0.000000606 17 6 0.000000212 0.000001253 0.000000781 18 6 -0.000000058 0.000000413 0.000000327 19 6 -0.000000085 -0.000002510 -0.000001598 20 6 -0.000000021 -0.000000284 -0.000000250 21 6 0.000000453 -0.000000350 -0.000000088 22 6 0.000000512 -0.000001128 -0.000000590 23 6 -0.000000108 -0.000001732 -0.000001100 24 6 -0.000000601 -0.000001760 -0.000001139 25 6 -0.000000582 -0.000000998 -0.000000786 26 6 -0.000000390 0.000000564 0.000000247 27 6 -0.000000863 -0.000000067 -0.000000255 28 6 -0.000001044 0.000000063 -0.000000236 29 6 -0.000000857 0.000000732 0.000000269 30 6 -0.000000312 0.000001353 0.000000785 31 6 -0.000000085 0.000001301 0.000000739 32 1 0.000002222 -0.000002433 -0.000001023 33 1 0.000001663 0.000000025 0.000000279 34 1 -0.000000440 -0.000000389 -0.000000242 35 1 -0.000000242 0.000001779 0.000001121 36 1 0.000000442 0.000001462 0.000001016 37 1 0.000000930 0.000000155 0.000000273 38 1 0.000000904 -0.000001114 -0.000000516 39 1 -0.000001023 -0.000002233 -0.000001628 40 1 -0.000001001 -0.000000954 -0.000000841 41 1 -0.000001065 -0.000000633 -0.000000593 42 1 -0.000000997 0.000000801 0.000000297 43 1 -0.000000084 0.000001905 0.000001185 44 1 0.000001416 0.000000849 0.000000898 45 1 0.000001262 0.000000262 0.000000435 46 1 -0.000001959 0.000000747 0.000000051 47 1 -0.000001996 0.000001922 0.000000732 48 1 -0.000001907 0.000001506 0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003094 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000292 RMS 0.000000048 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 128 129 DE= 1.32D-11 DEPred=-9.17D-11 R=-1.44D-01 Trust test=-1.44D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00007 0.00183 0.00272 0.00542 Eigenvalues --- 0.00633 0.00732 0.00972 0.01002 0.01266 Eigenvalues --- 0.01459 0.01571 0.01599 0.01783 0.01894 Eigenvalues --- 0.02006 0.02012 0.02055 0.02125 0.02153 Eigenvalues --- 0.02177 0.02192 0.02220 0.02236 0.02280 Eigenvalues --- 0.02298 0.02352 0.02381 0.02415 0.02588 Eigenvalues --- 0.02738 0.02860 0.03201 0.03603 0.04025 Eigenvalues --- 0.04587 0.04815 0.05002 0.05245 0.05507 Eigenvalues --- 0.05625 0.05700 0.05820 0.06036 0.06944 Eigenvalues --- 0.07474 0.08074 0.08434 0.09171 0.11532 Eigenvalues --- 0.11768 0.12081 0.12978 0.13216 0.14572 Eigenvalues --- 0.14762 0.14882 0.15552 0.15622 0.15671 Eigenvalues --- 0.15871 0.15926 0.15968 0.16208 0.16251 Eigenvalues --- 0.16643 0.16920 0.17325 0.18567 0.19630 Eigenvalues --- 0.20195 0.20848 0.21783 0.22113 0.22347 Eigenvalues --- 0.22703 0.22930 0.23206 0.23626 0.24184 Eigenvalues --- 0.24402 0.24848 0.25505 0.25911 0.26168 Eigenvalues --- 0.27359 0.28544 0.30030 0.30359 0.30747 Eigenvalues --- 0.31173 0.32381 0.32734 0.33394 0.34123 Eigenvalues --- 0.34471 0.34489 0.34597 0.35003 0.35326 Eigenvalues --- 0.35422 0.35479 0.35530 0.35600 0.35623 Eigenvalues --- 0.35761 0.35835 0.36250 0.36271 0.36788 Eigenvalues --- 0.37415 0.37628 0.39883 0.40165 0.41930 Eigenvalues --- 0.42296 0.43149 0.43329 0.44302 0.44744 Eigenvalues --- 0.45135 0.46067 0.46247 0.46621 0.47809 Eigenvalues --- 0.47989 0.48582 0.48980 0.50124 0.51546 Eigenvalues --- 0.52692 0.53594 0.54228 0.55037 0.59962 Eigenvalues --- 0.61772 0.65748 1.26374 Eigenvalue 1 is 1.90D-06 Eigenvector: D64 D66 D63 D68 D65 1 -0.33732 -0.33691 -0.31587 -0.31562 -0.31546 D67 D19 D13 D18 D52 1 -0.29417 0.14389 -0.14326 0.13739 -0.13143 Eigenvalue 2 is 6.68D-05 Eigenvector: D76 D16 D74 D15 D62 1 -0.24837 0.22328 -0.21696 0.20821 0.19957 D59 D56 D61 D14 D58 1 0.19687 0.19463 0.19299 0.19062 0.19029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 129 128 127 126 125 RFO step: Lambda=-1.53457411D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.73450 0.13633 0.11459 -0.03521 0.04980 Iteration 1 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 -0.00001 -0.00001 3.14188 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00001 -3.11309 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26449 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 -0.00001 -0.00001 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00001 0.00001 -3.08132 D13 0.06781 0.00000 0.00000 0.00001 0.00001 0.06782 D14 -1.58258 0.00000 0.00000 0.00001 0.00001 -1.58257 D15 2.55898 0.00000 -0.00001 0.00001 0.00001 2.55899 D16 0.51528 0.00000 0.00000 0.00002 0.00001 0.51529 D17 1.48602 0.00000 0.00000 0.00000 0.00000 1.48602 D18 -0.65560 0.00000 -0.00001 0.00000 0.00000 -0.65560 D19 -2.69930 0.00000 -0.00001 0.00001 0.00000 -2.69930 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00001 0.00001 -0.00852 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 -0.00001 -0.00001 0.01515 D29 -3.13630 0.00000 0.00000 -0.00001 -0.00001 -3.13631 D30 0.95273 0.00000 0.00000 0.00001 0.00001 0.95274 D31 3.07486 0.00000 0.00000 0.00001 0.00001 3.07487 D32 -1.09201 0.00000 0.00000 0.00001 0.00001 -1.09200 D33 3.07682 0.00000 0.00000 0.00000 0.00000 3.07682 D34 -1.08424 0.00000 0.00000 0.00001 0.00001 -1.08423 D35 1.03208 0.00000 0.00000 0.00001 0.00001 1.03208 D36 -1.11121 0.00000 0.00000 0.00000 0.00000 -1.11121 D37 1.01092 0.00000 0.00000 0.00001 0.00000 1.01092 D38 3.12723 0.00000 0.00000 0.00001 0.00001 3.12723 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 -0.00001 -0.00001 3.12829 D43 -1.02310 0.00000 0.00000 -0.00001 -0.00001 -1.02310 D44 1.04003 0.00000 0.00000 -0.00001 -0.00001 1.04002 D45 1.02373 0.00000 0.00000 0.00000 -0.00001 1.02372 D46 -3.12767 0.00000 0.00000 0.00000 -0.00001 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 -0.00001 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00001 0.00001 1.00706 D55 3.10352 0.00000 0.00000 0.00001 0.00001 3.10353 D56 -1.08916 0.00000 0.00000 0.00001 0.00001 -1.08915 D57 -1.13153 0.00000 0.00000 0.00001 0.00001 -1.13152 D58 0.96493 0.00000 0.00000 0.00001 0.00001 0.96494 D59 3.05543 0.00000 0.00000 0.00001 0.00001 3.05545 D60 3.08502 0.00000 0.00000 0.00001 0.00001 3.08503 D61 -1.10170 0.00000 0.00000 0.00001 0.00001 -1.10169 D62 0.98880 0.00000 0.00000 0.00001 0.00001 0.98882 D63 2.36967 0.00000 0.00000 0.00001 0.00000 2.36967 D64 -0.78751 0.00000 0.00000 0.00001 0.00001 -0.78750 D65 -1.76457 0.00000 0.00000 0.00000 0.00000 -1.76457 D66 1.36143 0.00000 0.00000 0.00001 0.00001 1.36144 D67 0.30964 0.00000 0.00000 0.00000 0.00000 0.30964 D68 -2.84754 0.00000 0.00000 0.00001 0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01465 D70 3.13764 0.00000 0.00000 0.00001 0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 -0.00001 -0.00001 2.83195 D74 -0.30741 0.00000 0.00000 -0.00002 -0.00002 -0.30743 D75 -0.32082 0.00000 0.00000 -0.00001 -0.00001 -0.32084 D76 2.82299 0.00000 0.00000 -0.00002 -0.00002 2.82296 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02754 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00001 0.00001 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 -0.00001 -0.00001 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00039 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 -0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.879790D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927719 6.677288 2 9 0 -2.006956 10.812353 2.835633 3 9 0 2.412132 9.469345 -0.000026 4 8 0 1.072987 8.393436 4.471301 5 7 0 1.117217 11.169784 5.084391 6 7 0 2.151836 10.906651 5.914569 7 7 0 2.699481 12.551059 4.462230 8 7 0 -0.511389 7.358186 6.486245 9 7 0 3.789795 4.281791 11.978551 10 6 0 3.071494 11.759500 5.502957 11 6 0 1.463885 12.145463 4.227258 12 6 0 -0.104888 10.396169 5.145338 13 6 0 -0.064475 9.169034 4.193476 14 6 0 -1.365200 8.319474 4.372197 15 6 0 -1.373785 7.104278 3.433563 16 6 0 -1.499395 7.859328 5.800392 17 6 0 -2.209259 7.235668 8.040567 18 6 0 -0.890948 7.007092 7.765347 19 6 0 2.997844 4.744150 11.268402 20 6 0 0.109681 6.428939 8.681399 21 6 0 -0.108381 6.398431 10.064230 22 6 0 0.832838 5.843567 10.916359 23 6 0 2.017503 5.316094 10.389600 24 6 0 2.251254 5.348820 9.010509 25 6 0 1.300572 5.902514 8.167325 26 6 0 0.062502 9.652373 2.751394 27 6 0 1.188033 9.325414 1.997196 28 6 0 1.313338 9.799613 0.701623 29 6 0 0.353043 10.600200 0.105827 30 6 0 -0.775504 10.932541 0.846859 31 6 0 -0.899200 10.457736 2.141299 32 1 0 4.042617 11.816854 5.973955 33 1 0 0.794308 12.524874 3.468875 34 1 0 0.904587 7.946453 5.320452 35 1 0 -2.219789 8.957078 4.135884 36 1 0 -2.757777 7.022052 8.945785 37 1 0 -1.011540 6.825575 10.485855 38 1 0 0.658262 5.825421 11.985915 39 1 0 3.169948 4.940289 8.605393 40 1 0 1.475372 5.924159 7.098168 41 1 0 1.961322 8.705374 2.430221 42 1 0 0.485561 10.953716 -0.909409 43 1 0 -1.558813 11.555817 0.432519 44 1 0 -0.946246 11.045164 4.900752 45 1 0 -0.210242 10.061482 6.177651 46 1 0 -0.494633 6.482329 3.614694 47 1 0 -2.270413 6.502950 3.599958 48 1 0 -1.365048 7.426695 2.389992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904233 0.000000 3 F 8.727970 5.419684 0.000000 4 O 4.649160 4.244128 4.789953 0.000000 5 N 5.471868 3.865892 5.515395 2.843579 0.000000 6 N 5.993668 5.175354 6.092293 3.092441 1.352358 7 N 7.660608 5.274416 5.430585 4.464459 2.190562 8 N 2.553184 5.243564 7.421299 2.764415 4.375595 9 N 9.348855 12.642923 13.126118 8.980282 10.105274 10 C 7.269005 5.813979 5.996865 4.048299 2.083785 11 C 6.607187 3.969954 5.092220 3.780220 1.344174 12 C 4.096426 3.020895 5.802513 2.419226 1.447666 13 C 4.035572 2.884002 4.879470 1.404478 2.488599 14 C 2.848914 2.997887 5.891246 2.441321 3.846281 15 C 3.717705 3.808969 5.631718 2.953900 5.045658 16 C 1.733255 4.215183 7.178931 2.944300 4.280004 17 C 1.718008 6.318618 9.539272 4.985301 5.939839 18 C 2.539609 6.326734 8.790566 4.077957 5.343057 19 C 8.191606 11.531812 12.233069 7.951285 9.114138 20 C 3.986075 7.607066 9.482220 4.744695 6.035661 21 C 4.704310 8.679856 10.820016 6.054463 7.004762 22 C 6.078623 9.902090 11.610680 6.935292 7.903247 23 C 6.760618 10.171900 11.195962 6.737092 7.951191 24 C 6.292516 9.279635 9.909306 5.591279 7.112247 25 C 4.975494 7.967007 8.981285 4.462856 6.105918 26 C 5.265219 2.373880 3.622785 2.358831 2.976211 27 C 6.429385 3.622420 2.346919 2.646320 3.596871 28 C 7.599751 4.074800 1.344892 4.030580 4.596138 29 C 7.843569 3.614754 2.351571 4.944238 5.068972 30 C 6.923849 2.342251 3.608210 4.795889 4.647080 31 C 5.599977 1.354613 4.065355 3.685074 3.637958 32 H 8.069604 6.888789 6.622517 4.774564 3.125378 33 H 6.765402 3.343770 4.897641 4.260435 2.133174 34 H 4.126952 4.781714 5.735798 0.974274 3.238950 35 H 2.848862 2.275521 6.230799 3.357465 4.114771 36 H 2.453893 7.229389 10.618132 6.047847 6.865102 37 H 4.432345 8.683959 11.343049 6.555784 7.251177 38 H 6.777325 10.756418 12.649783 7.952114 8.740932 39 H 7.114983 9.724793 9.753967 5.780327 7.444311 40 H 4.914958 7.361402 7.989381 3.627625 5.630288 41 H 6.571652 4.511203 2.587079 2.247766 3.718931 42 H 8.877742 4.500885 2.596538 5.987666 6.030863 43 H 7.363208 2.555098 4.506536 5.765309 5.380526 44 H 4.130778 2.333243 6.146505 3.360564 2.075363 45 H 3.541998 3.867954 6.737297 2.709370 2.045898 46 H 4.208320 4.652222 5.517041 2.616016 5.170135 47 H 3.467263 4.384582 6.609509 3.938464 5.954738 48 H 4.613223 3.474669 4.914437 3.348201 5.237570 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473387 6.432127 0.000000 9 N 9.129269 11.227851 7.624291 0.000000 10 C 1.320055 1.359438 5.759815 9.917933 0.000000 11 C 2.203395 1.321521 5.650023 11.284048 2.088248 12 C 2.438261 3.602037 3.345537 9.962277 3.475049 13 C 3.300532 4.376046 2.955621 9.967343 4.273120 14 C 4.630544 5.868223 2.474322 10.036607 5.726835 15 C 5.748343 6.878741 3.182305 10.375250 6.761212 16 C 4.757174 6.436891 1.302956 8.885041 6.016048 17 C 6.084007 8.071778 2.305144 7.760268 7.402085 18 C 5.281143 7.384939 1.379650 6.862049 6.588227 19 C 8.207050 10.361506 6.482046 1.159860 9.080799 20 C 5.645853 7.873297 2.463317 5.387457 6.876751 21 C 6.530874 8.781874 3.726328 4.831208 7.723850 22 C 7.238265 9.493712 4.871029 3.508703 8.325548 23 C 7.162281 9.377821 5.079529 2.595297 8.155222 24 C 6.362721 8.529947 4.247547 3.509264 7.353402 25 C 5.553463 7.738722 2.868486 4.832020 6.673777 26 C 3.993020 4.275862 4.420606 11.308239 4.589675 27 C 4.333017 4.331934 5.187445 11.481931 4.665035 28 C 5.394759 4.861483 6.538505 12.796417 5.475863 29 C 6.088600 5.318822 7.208858 13.881467 6.153288 30 C 5.852493 5.269348 6.681949 13.747327 6.096105 31 C 4.873183 4.766469 5.351277 12.525993 5.362997 32 H 2.099297 2.151368 6.393836 9.638271 1.080837 33 H 3.231555 2.148750 6.124054 12.220309 3.147835 34 H 3.266708 5.016033 1.926167 8.129234 4.389547 35 H 5.106434 6.101017 3.316517 10.930729 6.141671 36 H 6.955766 8.969607 3.347922 7.718640 8.262982 37 H 6.896288 9.101478 4.065797 5.634873 8.114435 38 H 8.056730 10.295951 5.827849 3.491325 9.114040 39 H 6.623787 8.678188 4.887664 3.492281 7.492425 40 H 5.165630 7.236187 2.525490 5.645536 6.256476 41 H 4.125845 4.411715 4.937667 10.680918 4.472345 42 H 7.024626 6.025566 8.283565 14.883953 6.960946 43 H 6.651557 5.946608 7.440753 14.657077 6.869539 44 H 3.262687 3.968796 4.036917 10.875134 4.124943 45 H 2.522487 4.196087 2.737468 9.113483 3.756097 46 H 5.645162 6.910149 3.002201 9.651570 6.643141 47 H 6.656297 7.875466 3.486581 10.576412 7.732314 48 H 6.074637 6.861026 4.184820 11.331518 6.938779 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346066 1.553556 0.000000 14 C 4.760559 2.549273 1.563835 0.000000 15 C 5.839167 3.921329 2.560269 1.535516 0.000000 16 C 5.443044 2.968047 2.521211 1.506481 2.487521 17 C 7.220762 4.774881 4.810209 3.917143 4.683990 18 C 6.668296 4.355247 4.256209 3.668886 4.359694 19 C 10.330061 8.891803 8.888867 8.909362 9.277179 20 C 7.372373 5.318710 5.261170 4.931391 5.495138 21 C 8.340901 6.338565 6.491835 6.137527 6.787136 22 C 9.211741 7.410141 7.553877 7.333999 7.902583 23 C 9.215272 7.603551 7.587604 7.528088 7.942600 24 C 8.348281 6.779873 6.569660 6.589192 6.879307 25 C 7.384119 5.594699 5.322122 5.229822 5.568207 26 C 3.218314 2.512413 1.526217 2.538100 3.003508 27 C 3.605821 3.567767 2.533155 3.629262 3.682324 28 C 4.237426 4.702536 3.806446 4.778963 4.684971 29 C 4.539603 5.064385 4.351026 5.133808 5.126133 30 C 4.232391 4.383417 3.849073 4.427626 4.658817 31 C 3.575446 3.107888 2.562996 3.125096 3.625032 32 H 3.131899 4.461699 5.200891 6.636398 7.615733 33 H 1.080477 2.854902 3.538958 4.812988 5.838214 34 H 4.374880 2.655337 1.924542 2.488024 3.075807 35 H 4.872741 2.750052 2.166477 1.092111 2.154494 36 H 8.144708 5.732877 5.869229 4.953814 5.683906 37 H 8.578985 6.487856 6.781060 6.303462 7.067088 38 H 10.039358 8.262422 8.510241 8.263377 8.882985 39 H 8.601933 7.243145 6.914390 7.064447 7.216383 40 H 6.851779 5.129292 4.619261 4.608394 4.789541 41 H 3.912926 3.807870 2.725418 3.871168 3.833164 42 H 5.363089 6.108965 5.433881 6.185459 6.093992 43 H 4.887169 5.066492 4.698359 5.102202 5.371843 44 H 2.733676 1.090367 2.190348 2.807896 4.226821 45 H 3.309035 1.090314 2.180519 2.761917 4.198680 46 H 6.023463 4.220535 2.781799 2.169516 1.092034 47 H 6.795324 4.715384 3.510901 2.171525 1.092347 48 H 5.800447 4.242371 2.824852 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431305 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734896 6.613660 5.702193 0.000000 20 C 3.596573 2.537511 1.474677 4.227597 0.000000 21 C 4.716932 3.034776 2.503546 3.719584 1.400251 22 C 5.972915 4.411630 3.775461 2.453549 2.420880 23 C 6.316442 5.202715 4.266763 1.435437 2.792160 24 C 5.538489 4.939348 3.764801 2.453794 2.421013 25 C 4.155876 3.756632 2.486854 3.720109 1.399863 26 C 3.866642 6.243133 5.748591 10.258961 6.749645 27 C 4.882210 7.240923 6.555024 10.498506 7.364168 28 C 6.137884 8.534788 7.909061 11.834360 8.745688 29 C 6.585741 8.991416 8.551385 12.879882 9.539344 30 C 5.874193 8.214131 7.955372 12.694206 9.079978 31 C 4.527794 6.848309 6.598252 11.451463 7.747384 32 H 6.812197 8.021478 7.119197 8.896396 7.199158 33 H 5.697751 7.609039 7.193447 11.235117 8.049817 34 H 2.452970 4.195268 3.175508 7.072098 3.772358 35 H 2.120050 4.267308 4.329119 9.790060 5.699091 36 H 3.489706 1.079779 2.208780 6.611396 2.940068 37 H 4.822884 2.753569 2.729223 4.584742 2.161138 38 H 6.859515 5.077130 4.648612 2.675372 3.403674 39 H 6.179934 5.875684 4.633382 2.675763 3.403981 40 H 3.778668 4.023018 2.686511 4.593604 2.150938 41 H 4.904122 7.143513 6.283564 9.740591 6.905647 42 H 7.650929 10.059225 9.629226 13.898537 10.611243 43 H 6.517793 8.773207 8.654901 13.585959 9.854581 44 H 3.356319 5.095675 4.951261 9.788033 6.059522 45 H 2.579481 3.930871 3.509051 8.030042 4.423401 46 H 2.771814 4.805811 4.202424 8.590571 5.102896 47 H 2.697433 4.501070 4.416735 9.468524 5.611717 48 H 3.440356 5.716484 5.412511 10.249733 6.538513 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789245 2.426715 1.399144 0.000000 25 C 2.414400 2.789164 2.407568 1.386121 0.000000 26 C 8.005929 9.042514 8.998196 7.904917 6.702728 27 C 8.678994 9.581277 9.337832 8.132053 7.056869 28 C 10.062193 10.964579 10.698350 9.472424 8.421654 29 C 10.818390 11.820464 11.681104 10.510640 9.378370 30 C 10.293839 11.396457 11.419688 10.343325 9.121430 31 C 8.937347 10.064402 10.147813 9.122084 7.867785 32 H 7.957414 8.391079 8.115349 7.366486 6.878161 33 H 9.046925 10.005317 10.067728 9.183036 8.135563 34 H 5.091748 5.978415 5.818387 4.709323 3.526921 35 H 6.793380 8.061472 8.385725 7.534701 6.162453 36 H 2.942639 4.261984 5.272400 5.281504 4.281304 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146848 1.083862 2.157584 3.408492 3.873001 39 H 3.873218 3.408601 2.157024 1.083981 2.147637 40 H 3.395693 3.872716 3.390749 2.142442 1.083569 41 H 8.239160 9.026514 8.651133 7.392612 6.419267 42 H 11.896391 12.887319 12.719954 11.529843 10.419500 43 H 11.021444 12.176235 12.282819 11.252792 9.998157 44 H 6.996831 8.149189 8.469564 7.717671 6.493500 45 H 5.341705 6.429166 6.724736 6.024386 4.851637 46 H 6.461636 7.448793 7.319173 6.159509 4.928022 47 H 6.817046 7.974627 8.117518 7.145036 5.828662 48 H 7.844136 8.946280 8.938122 7.824733 6.542648 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825211 2.428903 1.384948 0.000000 30 C 2.443018 2.785967 2.380731 1.390394 0.000000 31 C 1.394882 2.378963 2.720500 2.394067 1.384311 32 H 5.559784 5.492771 6.270224 7.037622 7.091079 33 H 3.049850 3.543643 3.918435 3.899894 3.445983 34 H 3.196768 3.609142 4.993482 5.876980 5.634932 35 H 2.758459 4.040162 4.998700 5.055756 4.099524 36 H 7.296782 8.316115 9.604948 10.031211 9.209448 37 H 8.304591 9.118369 10.487190 11.129010 10.480130 38 H 10.013833 10.597410 11.981593 12.807348 12.337622 39 H 8.131989 8.174690 9.462008 10.593025 10.567333 40 H 5.898323 6.137671 7.480720 8.486331 8.320408 41 H 2.146037 1.081635 2.145994 3.402901 3.867496 42 H 3.908190 3.404877 2.147695 1.083161 2.162224 43 H 3.410124 3.868860 3.377266 2.162204 1.083386 44 H 2.752667 3.992909 4.928468 4.987729 4.059049 45 H 3.461358 4.469136 5.690058 6.121646 5.430986 46 H 3.332396 3.678423 4.770651 5.476090 5.248255 47 H 4.010163 4.742994 5.666709 5.989902 5.425456 48 H 2.668736 3.205877 3.956650 4.270876 3.875536 31 32 33 34 35 31 C 0.000000 32 H 6.399844 0.000000 33 H 2.983871 4.162719 0.000000 34 H 4.434772 5.025367 4.939883 0.000000 35 H 2.823880 7.125627 4.717928 3.490887 0.000000 36 H 7.845971 8.835568 8.537851 5.235500 5.212380 37 H 9.101474 8.415142 9.218520 5.622215 6.806270 38 H 10.990927 9.137549 10.837027 6.999132 8.928239 39 H 9.422563 7.414389 9.463267 4.995970 8.072198 40 H 7.124777 6.525217 7.563402 2.752406 5.623872 41 H 3.367022 5.154721 4.126658 3.169557 4.522647 42 H 3.386795 7.796047 4.661892 6.930396 6.063040 43 H 2.135603 7.883633 3.961780 6.556504 4.572225 44 H 2.821677 5.161010 2.696171 3.633695 2.562623 45 H 4.113857 4.605392 3.796694 2.539879 3.070310 46 H 4.258923 7.389852 6.180209 2.647845 3.061403 47 H 4.432633 8.586488 6.758200 3.889013 2.512474 48 H 3.076699 7.833335 5.640766 3.742858 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726906 2.457382 0.000000 39 H 6.291862 4.957346 4.303482 0.000000 40 H 4.747484 4.298105 4.956560 2.472108 0.000000 41 H 8.219249 8.790040 10.064958 7.332762 5.455367 42 H 11.095137 12.212080 13.878710 11.571460 9.507757 43 H 9.719477 11.124040 13.085634 11.529192 9.238653 44 H 5.985764 7.000184 8.945373 8.242385 6.075982 45 H 4.836386 5.447366 7.241163 6.598957 4.561369 46 H 5.816670 6.899121 8.475732 6.380762 4.040676 47 H 5.393038 7.007456 8.908449 7.556045 5.157846 48 H 6.714302 8.125843 9.936780 8.085766 5.700221 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950474 2.518485 0.000000 44 H 4.475722 5.984680 4.538844 0.000000 45 H 4.538497 7.176813 6.087546 1.771949 0.000000 46 H 3.518042 6.435960 6.082680 4.762075 4.411345 47 H 4.911877 6.909348 6.005873 4.906851 4.853036 48 H 3.563899 5.172106 4.573718 4.424097 4.756264 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774639 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319101 0.0729726 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 3126.4750806291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4326243694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000010 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1440 983. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3042 2472. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000153 0.000001895 0.000001502 2 9 0.000000349 0.000001983 0.000001602 3 9 -0.000001466 -0.000000543 -0.000000897 4 8 -0.000001002 -0.000000282 0.000000988 5 7 0.000002448 0.000000355 -0.000001442 6 7 0.000001292 -0.000001430 0.000000196 7 7 0.000001067 -0.000000851 -0.000001503 8 7 -0.000001681 -0.000000105 0.000000245 9 7 -0.000000119 -0.000003321 -0.000002148 10 6 0.000002420 -0.000002690 0.000000166 11 6 0.000001336 -0.000000701 0.000000801 12 6 0.000001216 -0.000000769 0.000000384 13 6 0.000000354 0.000001624 0.000000290 14 6 -0.000000353 0.000001040 0.000000604 15 6 -0.000001280 0.000001044 0.000000376 16 6 0.000001039 0.000001604 0.000000706 17 6 0.000000285 0.000000751 0.000001361 18 6 0.000000609 0.000000861 -0.000000530 19 6 -0.000000383 -0.000001747 -0.000001983 20 6 -0.000000747 -0.000000603 0.000000196 21 6 0.000000918 -0.000000435 -0.000000581 22 6 0.000000433 -0.000001190 -0.000000768 23 6 0.000000123 -0.000002394 -0.000000321 24 6 -0.000000836 -0.000001202 -0.000001536 25 6 -0.000000498 -0.000001053 -0.000000612 26 6 -0.000000256 0.000000281 0.000000127 27 6 -0.000000783 -0.000000032 -0.000000178 28 6 -0.000001495 -0.000000103 0.000000134 29 6 -0.000000564 0.000000959 0.000000160 30 6 -0.000000242 0.000001310 0.000000510 31 6 -0.000000028 0.000000903 0.000000705 32 1 0.000002616 -0.000002280 -0.000000905 33 1 0.000002215 -0.000000216 0.000000624 34 1 0.000000005 -0.000000279 -0.000000706 35 1 -0.000000496 0.000002053 0.000000858 36 1 0.000000397 0.000001535 0.000001057 37 1 0.000000790 0.000000263 0.000000515 38 1 0.000000826 -0.000001043 -0.000000600 39 1 -0.000000892 -0.000002229 -0.000001695 40 1 -0.000000875 -0.000000771 -0.000000667 41 1 -0.000001312 -0.000000162 -0.000000821 42 1 -0.000000979 0.000000802 0.000000296 43 1 -0.000000186 0.000001935 0.000001183 44 1 0.000001164 0.000000999 0.000000775 45 1 0.000001332 0.000000132 0.000000244 46 1 -0.000002480 0.000001044 -0.000000106 47 1 -0.000002151 0.000001689 0.000000831 48 1 -0.000001979 0.000001369 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001280 RMS 0.000000280 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 DE= -8.28D-11 DEPred=-4.88D-12 R= 1.70D+01 Trust test= 1.70D+01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00002 0.00169 0.00206 0.00252 0.00675 Eigenvalues --- 0.00799 0.00909 0.01014 0.01109 0.01465 Eigenvalues --- 0.01542 0.01661 0.01804 0.01932 0.01971 Eigenvalues --- 0.02020 0.02036 0.02087 0.02150 0.02169 Eigenvalues --- 0.02180 0.02223 0.02232 0.02238 0.02287 Eigenvalues --- 0.02313 0.02335 0.02385 0.02458 0.02585 Eigenvalues --- 0.02729 0.03032 0.03462 0.04023 0.04061 Eigenvalues --- 0.04512 0.04735 0.05096 0.05462 0.05597 Eigenvalues --- 0.05796 0.05974 0.06022 0.06153 0.07087 Eigenvalues --- 0.07866 0.08117 0.08547 0.09004 0.11176 Eigenvalues --- 0.11659 0.12451 0.13634 0.14080 0.14406 Eigenvalues --- 0.14643 0.15117 0.15325 0.15676 0.15826 Eigenvalues --- 0.15908 0.15949 0.16049 0.16179 0.16249 Eigenvalues --- 0.17565 0.17709 0.18245 0.18674 0.19971 Eigenvalues --- 0.20814 0.21516 0.21924 0.22038 0.22267 Eigenvalues --- 0.22408 0.22721 0.23267 0.23644 0.24253 Eigenvalues --- 0.24522 0.24852 0.25132 0.26151 0.26620 Eigenvalues --- 0.27086 0.28696 0.29593 0.29932 0.30432 Eigenvalues --- 0.31682 0.31980 0.32719 0.33874 0.34319 Eigenvalues --- 0.34422 0.34607 0.34679 0.34897 0.35351 Eigenvalues --- 0.35469 0.35487 0.35539 0.35571 0.35631 Eigenvalues --- 0.35758 0.35833 0.36201 0.36422 0.37073 Eigenvalues --- 0.37831 0.38157 0.39302 0.40346 0.41182 Eigenvalues --- 0.42286 0.42675 0.43063 0.43666 0.44547 Eigenvalues --- 0.45396 0.45909 0.46819 0.47326 0.47672 Eigenvalues --- 0.48038 0.48512 0.48743 0.50065 0.51049 Eigenvalues --- 0.52222 0.53286 0.53808 0.54823 0.59717 Eigenvalues --- 0.61697 0.65209 1.26455 Eigenvalue 1 is 1.99D-05 Eigenvector: D19 D18 D17 D16 D15 1 0.32426 0.29542 0.24847 0.22085 0.19201 D50 D52 D27 D78 D48 1 -0.16999 -0.16994 0.16819 -0.16537 -0.15110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 130 129 128 127 126 RFO step: Lambda=-3.96860434D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.00057 0.52840 0.24211 0.26934 -0.03928 Iteration 1 RMS(Cart)= 0.00008530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00001 0.00001 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00001 0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 -0.00001 2.11299 A5 2.25552 0.00000 0.00000 0.00001 0.00001 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95766 0.00000 0.00000 -0.00001 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90063 0.00000 0.00000 0.00000 0.00001 1.90064 A17 1.86029 0.00000 0.00000 -0.00001 -0.00001 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00001 0.00001 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00001 0.00001 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00001 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08174 A47 2.20844 0.00000 0.00000 0.00001 0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09184 A58 2.09285 0.00000 0.00000 0.00001 0.00000 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14150 0.00000 0.00001 -0.00001 0.00000 3.14149 A85 3.14188 0.00000 0.00001 0.00002 0.00003 3.14191 D1 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00024 D2 3.12762 0.00000 0.00000 0.00003 0.00002 3.12764 D3 0.00807 0.00000 0.00000 0.00002 0.00002 0.00808 D4 -3.11309 0.00000 0.00000 0.00001 0.00001 -3.11308 D5 1.26449 0.00000 0.00000 -0.00002 -0.00002 1.26447 D6 -0.84895 0.00000 0.00000 -0.00001 -0.00001 -0.84896 D7 -2.94999 0.00000 0.00000 -0.00001 -0.00001 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 -0.00001 0.00507 D9 3.08667 0.00000 0.00001 -0.00002 -0.00001 3.08666 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D12 -3.08132 0.00000 -0.00001 0.00002 0.00001 -3.08130 D13 0.06782 0.00000 -0.00001 0.00003 0.00002 0.06784 D14 -1.58257 0.00000 -0.00001 -0.00003 -0.00004 -1.58261 D15 2.55899 0.00000 -0.00002 -0.00003 -0.00005 2.55894 D16 0.51529 0.00000 -0.00002 -0.00004 -0.00006 0.51524 D17 1.48602 0.00000 0.00000 -0.00004 -0.00005 1.48597 D18 -0.65560 0.00000 -0.00001 -0.00005 -0.00006 -0.65566 D19 -2.69930 0.00000 -0.00001 -0.00006 -0.00006 -2.69936 D20 -0.00262 0.00000 0.00000 0.00001 0.00001 -0.00261 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13199 D22 -0.00085 0.00000 0.00000 -0.00001 -0.00001 -0.00086 D23 -3.13534 0.00000 0.00000 0.00001 0.00001 -3.13533 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 -0.00001 -0.00001 3.13782 D26 -0.00852 0.00000 0.00000 0.00001 0.00000 -0.00852 D27 -3.13583 0.00000 0.00000 -0.00003 -0.00003 -3.13587 D28 0.01515 0.00000 0.00001 0.00001 0.00001 0.01516 D29 -3.13631 0.00000 0.00001 0.00001 0.00002 -3.13629 D30 0.95274 0.00000 -0.00001 -0.00002 -0.00003 0.95270 D31 3.07487 0.00000 -0.00001 -0.00003 -0.00004 3.07483 D32 -1.09200 0.00000 -0.00001 -0.00003 -0.00004 -1.09204 D33 3.07682 0.00000 -0.00001 -0.00002 -0.00002 3.07680 D34 -1.08423 0.00000 -0.00001 -0.00002 -0.00003 -1.08426 D35 1.03208 0.00000 -0.00001 -0.00002 -0.00003 1.03206 D36 -1.11121 0.00000 0.00000 -0.00001 -0.00002 -1.11123 D37 1.01092 0.00000 -0.00001 -0.00002 -0.00002 1.01090 D38 3.12723 0.00000 -0.00001 -0.00002 -0.00002 3.12721 D39 -1.04233 0.00000 0.00000 0.00001 0.00002 -1.04231 D40 1.08946 0.00000 0.00000 0.00001 0.00001 1.08947 D41 -3.13060 0.00000 0.00000 0.00001 0.00002 -3.13058 D42 3.12829 0.00000 0.00001 0.00002 0.00002 3.12831 D43 -1.02310 0.00000 0.00001 0.00001 0.00002 -1.02309 D44 1.04002 0.00000 0.00001 0.00001 0.00002 1.04004 D45 1.02372 0.00000 0.00000 0.00001 0.00002 1.02374 D46 -3.12767 0.00000 0.00000 0.00001 0.00001 -3.12766 D47 -1.06454 0.00000 0.00000 0.00001 0.00001 -1.06453 D48 -0.02879 0.00000 0.00000 0.00003 0.00003 -0.02876 D49 -3.13849 0.00000 0.00000 0.00002 0.00002 -3.13847 D50 2.04345 0.00000 -0.00001 0.00004 0.00003 2.04348 D51 -1.06625 0.00000 0.00000 0.00003 0.00002 -1.06623 D52 -2.13104 0.00000 -0.00001 0.00004 0.00003 -2.13101 D53 1.04244 0.00000 0.00000 0.00003 0.00002 1.04246 D54 1.00706 0.00000 -0.00001 -0.00002 -0.00003 1.00704 D55 3.10353 0.00000 -0.00001 -0.00002 -0.00003 3.10350 D56 -1.08915 0.00000 -0.00001 -0.00001 -0.00003 -1.08918 D57 -1.13152 0.00000 -0.00001 -0.00001 -0.00002 -1.13155 D58 0.96494 0.00000 -0.00001 -0.00001 -0.00002 0.96492 D59 3.05545 0.00000 -0.00001 -0.00001 -0.00002 3.05542 D60 3.08503 0.00000 -0.00001 -0.00001 -0.00003 3.08500 D61 -1.10169 0.00000 -0.00001 -0.00001 -0.00003 -1.10172 D62 0.98882 0.00000 -0.00001 -0.00001 -0.00003 0.98879 D63 2.36967 0.00000 -0.00001 -0.00002 -0.00003 2.36964 D64 -0.78750 0.00000 -0.00001 0.00002 0.00001 -0.78750 D65 -1.76457 0.00000 -0.00001 -0.00002 -0.00003 -1.76460 D66 1.36144 0.00000 -0.00001 0.00002 0.00001 1.36144 D67 0.30964 0.00000 -0.00001 -0.00002 -0.00003 0.30961 D68 -2.84753 0.00000 -0.00001 0.00002 0.00001 -2.84753 D69 -0.01465 0.00000 0.00000 -0.00002 -0.00002 -0.01467 D70 3.13764 0.00000 0.00000 -0.00002 -0.00002 3.13762 D71 3.10445 0.00000 0.00000 -0.00001 -0.00001 3.10444 D72 -0.02644 0.00000 0.00000 -0.00001 -0.00001 -0.02646 D73 2.83195 0.00000 0.00001 0.00001 0.00002 2.83197 D74 -0.30743 0.00000 0.00001 0.00002 0.00003 -0.30740 D75 -0.32084 0.00000 0.00001 0.00001 0.00002 -0.32082 D76 2.82296 0.00000 0.00002 0.00002 0.00004 2.82300 D77 3.13259 0.00000 0.00000 0.00003 0.00003 3.13262 D78 -0.02754 0.00000 0.00000 0.00003 0.00003 -0.02750 D79 -0.01120 0.00000 0.00000 0.00002 0.00001 -0.01119 D80 3.11186 0.00000 -0.00001 0.00002 0.00001 3.11188 D81 -3.13623 0.00000 0.00000 -0.00002 -0.00002 -3.13625 D82 -0.00116 0.00000 0.00000 -0.00002 -0.00002 -0.00118 D83 0.00753 0.00000 0.00000 -0.00001 -0.00001 0.00752 D84 -3.14058 0.00000 0.00001 -0.00001 -0.00001 -3.14059 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 -0.00001 -0.00001 -3.11604 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D91 0.00602 0.00000 0.00000 -0.00001 -0.00001 0.00601 D92 -3.13156 0.00000 0.00000 -0.00001 -0.00001 -3.13156 D93 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00001 0.00001 -0.00400 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00001 0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00001 0.00001 0.00336 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00001 0.00000 0.00177 D104 3.13863 0.00000 0.00000 0.00001 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00001 0.00001 -0.02213 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13916 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 -0.00001 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 -0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 -0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 -0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000425 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-7.916657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927724 6.677260 2 9 0 -2.006934 10.812414 2.835670 3 9 0 2.412081 9.469322 -0.000063 4 8 0 1.072965 8.393395 4.471266 5 7 0 1.117225 11.169703 5.084460 6 7 0 2.151790 10.906546 5.914700 7 7 0 2.699570 12.550923 4.462374 8 7 0 -0.511418 7.358150 6.486206 9 7 0 3.789885 4.281995 11.978535 10 6 0 3.071498 11.759358 5.503126 11 6 0 1.463975 12.145364 4.227339 12 6 0 -0.104901 10.396116 5.145346 13 6 0 -0.064491 9.169007 4.193454 14 6 0 -1.365225 8.319449 4.372160 15 6 0 -1.373812 7.104255 3.433523 16 6 0 -1.499424 7.859293 5.800353 17 6 0 -2.209281 7.235673 8.040540 18 6 0 -0.890973 7.007088 7.765315 19 6 0 2.997923 4.744326 11.268380 20 6 0 0.109668 6.428959 8.681368 21 6 0 -0.108383 6.398461 10.064201 22 6 0 0.832865 5.843650 10.916332 23 6 0 2.017548 5.316212 10.389571 24 6 0 2.251282 5.348920 9.010474 25 6 0 1.300572 5.902567 8.167292 26 6 0 0.062488 9.652371 2.751383 27 6 0 1.188000 9.325389 1.997169 28 6 0 1.313306 9.799608 0.701602 29 6 0 0.353030 10.600239 0.105834 30 6 0 -0.775501 10.932598 0.846883 31 6 0 -0.899200 10.457772 2.141314 32 1 0 4.042595 11.816691 5.974180 33 1 0 0.794451 12.524798 3.468919 34 1 0 0.904564 7.946403 5.320411 35 1 0 -2.219810 8.957058 4.135844 36 1 0 -2.757796 7.022071 8.945762 37 1 0 -1.011558 6.825569 10.485827 38 1 0 0.658299 5.825511 11.985890 39 1 0 3.169989 4.940419 8.605357 40 1 0 1.475358 5.924201 7.098132 41 1 0 1.961273 8.705318 2.430176 42 1 0 0.485549 10.953773 -0.909395 43 1 0 -1.558793 11.555909 0.432564 44 1 0 -0.946241 11.045135 4.900760 45 1 0 -0.210279 10.061395 6.177645 46 1 0 -0.494650 6.482317 3.614639 47 1 0 -2.270431 6.502917 3.599929 48 1 0 -1.365094 7.426675 2.389953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904224 0.000000 3 F 8.727954 5.419684 0.000000 4 O 4.649157 4.244126 4.789952 0.000000 5 N 5.471811 3.865887 5.515462 2.843564 0.000000 6 N 5.993571 5.175352 6.092437 3.092458 1.352359 7 N 7.660555 5.274443 5.430677 4.464411 2.190565 8 N 2.553186 5.243560 7.421292 2.764414 4.375535 9 N 9.348865 12.642842 13.126063 8.980220 10.105043 10 C 7.268916 5.813991 5.997015 4.048281 2.083784 11 C 6.607155 3.969976 5.092252 3.780167 1.344175 12 C 4.096384 3.020866 5.802532 2.419224 1.447666 13 C 4.035561 2.883998 4.879466 1.404479 2.488600 14 C 2.848915 2.997911 5.891230 2.441323 3.846281 15 C 3.717719 3.809030 5.631700 2.953897 5.045664 16 C 1.733254 4.215191 7.178920 2.944304 4.279973 17 C 1.718008 6.318598 9.539260 4.985296 5.939751 18 C 2.539608 6.326711 8.790555 4.077948 5.342959 19 C 8.191616 11.531734 12.233014 7.951222 9.113911 20 C 3.986074 7.607028 9.482203 4.744672 6.035526 21 C 4.704312 8.679812 10.819998 6.054442 7.004619 22 C 6.078627 9.902029 11.610647 6.935252 7.903065 23 C 6.760622 10.171830 11.195914 6.737034 7.950984 24 C 6.292515 9.279568 9.909256 5.591214 7.112045 25 C 4.975490 7.966955 8.981252 4.462806 6.105750 26 C 5.265208 2.373881 3.622783 2.358830 2.976242 27 C 6.429370 3.622421 2.346919 2.646319 3.596925 28 C 7.599736 4.074802 1.344891 4.030578 4.596199 29 C 7.843554 3.614755 2.351569 4.944236 5.069024 30 C 6.923836 2.342253 3.608209 4.795887 4.647117 31 C 5.599965 1.354614 4.065354 3.685073 3.637984 32 H 8.069500 6.888804 6.622711 4.774559 3.125378 33 H 6.765405 3.343804 4.897601 4.260371 2.133176 34 H 4.126955 4.781713 5.735794 0.974273 3.238914 35 H 2.848863 2.275547 6.230775 3.357468 4.114787 36 H 2.453893 7.229365 10.618120 6.047841 6.865005 37 H 4.432349 8.683928 11.343044 6.555781 7.251068 38 H 6.777333 10.756356 12.649751 7.952079 8.740752 39 H 7.114982 9.724718 9.753904 5.780248 7.444094 40 H 4.914949 7.361356 7.989350 3.627570 5.630136 41 H 6.571635 4.511202 2.587082 2.247762 3.718983 42 H 8.877728 4.500886 2.596537 5.987663 6.030916 43 H 7.363197 2.555100 4.506534 5.765307 5.380555 44 H 4.130750 2.333200 6.146510 3.360564 2.075369 45 H 3.541927 3.867918 6.737314 2.709367 2.045891 46 H 4.208348 4.652262 5.517006 2.615998 5.170117 47 H 3.467280 4.384665 6.609495 3.938455 5.954741 48 H 4.613227 3.474745 4.914431 3.348215 5.237608 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473299 6.432047 0.000000 9 N 9.128971 11.227495 7.624278 0.000000 10 C 1.320055 1.359438 5.759718 9.917558 0.000000 11 C 2.203395 1.321519 5.649963 11.283771 2.088244 12 C 2.438258 3.602041 3.345504 9.962144 3.475046 13 C 3.300550 4.376038 2.955614 9.967276 4.273124 14 C 4.630539 5.868225 2.474322 10.036589 5.726829 15 C 5.748350 6.878747 3.182305 10.375267 6.761214 16 C 4.757120 6.436857 1.302957 8.885032 6.015994 17 C 6.083867 8.071677 2.305145 7.760285 7.401947 18 C 5.280999 7.384817 1.379647 6.862054 6.588075 19 C 8.206752 10.361163 6.482032 1.159859 9.080432 20 C 5.645661 7.873116 2.463307 5.387463 6.876540 21 C 6.530664 8.781678 3.726324 4.831211 7.723617 22 C 7.238011 9.493455 4.871019 3.508705 8.325256 23 C 7.162005 9.377520 5.079512 2.595301 8.154893 24 C 6.362461 8.529656 4.247522 3.509275 7.353091 25 C 5.553246 7.738491 2.868462 4.832030 6.673526 26 C 3.993083 4.275897 4.420601 11.308172 4.589730 27 C 4.333128 4.331991 5.187437 11.481869 4.665137 28 C 5.394882 4.861570 6.538499 12.796355 5.475992 29 C 6.088702 5.318915 7.208853 13.881398 6.153404 30 C 5.852562 5.269427 6.681945 13.747253 6.096190 31 C 4.873231 4.766523 5.351273 12.525920 5.363054 32 H 2.099297 2.151366 6.393730 9.637831 1.080837 33 H 3.231556 2.148746 6.124015 12.220065 3.147831 34 H 3.266680 5.015962 1.926168 8.129181 4.389489 35 H 5.106439 6.101047 3.316521 10.930712 6.141684 36 H 6.955610 8.969494 3.347922 7.718669 8.262826 37 H 6.896111 9.101327 4.065803 5.634874 8.114243 38 H 8.056474 10.295691 5.827842 3.491321 9.113742 39 H 6.623521 8.677867 4.887636 3.492295 7.492093 40 H 5.165446 7.235977 2.525459 5.645548 6.256258 41 H 4.125968 4.411756 4.937655 10.680860 4.472447 42 H 7.024733 6.025668 8.283560 14.883884 6.961072 43 H 6.651610 5.946686 7.440750 14.657000 6.869613 44 H 3.262680 3.968818 4.036901 10.875011 4.124947 45 H 2.522457 4.196085 2.737412 9.113348 3.756077 46 H 5.645151 6.910114 3.002210 9.651601 6.643113 47 H 6.656286 7.875474 3.486567 10.576434 7.732304 48 H 6.074687 6.861074 4.184824 11.331537 6.938828 11 12 13 14 15 11 C 0.000000 12 C 2.522693 0.000000 13 C 3.346052 1.553553 0.000000 14 C 4.760565 2.549270 1.563839 0.000000 15 C 5.839175 3.921329 2.560277 1.535516 0.000000 16 C 5.443025 2.968029 2.521211 1.506482 2.487518 17 C 7.220692 4.774826 4.810194 3.917143 4.684003 18 C 6.668204 4.355187 4.256190 3.668883 4.359702 19 C 10.329793 8.891670 8.888800 8.909344 9.277194 20 C 7.372233 5.318630 5.261138 4.931383 5.495146 21 C 8.340754 6.338485 6.491804 6.137522 6.787146 22 C 9.211544 7.410036 7.553829 7.333987 7.902594 23 C 9.215035 7.603428 7.587541 7.528069 7.942609 24 C 8.348047 6.779749 6.569593 6.589167 6.879310 25 C 7.383932 5.594595 5.322068 5.229800 5.568209 26 C 3.218327 2.512416 1.526215 2.538102 3.003525 27 C 3.605840 3.567782 2.533152 3.629250 3.682313 28 C 4.237463 4.702551 3.806444 4.778953 4.684967 29 C 4.539649 5.064390 4.351022 5.133804 5.126149 30 C 4.232439 4.383412 3.849068 4.427630 4.658850 31 C 3.575481 3.107881 2.562993 3.125105 3.625070 32 H 3.131894 4.461696 5.200901 6.636391 7.615738 33 H 1.080478 2.854913 3.538936 4.813004 5.838228 34 H 4.374817 2.655327 1.924542 2.488028 3.075802 35 H 4.872775 2.750058 2.166481 1.092111 2.154494 36 H 8.144631 5.732817 5.869212 4.953815 5.683921 37 H 8.578879 6.487802 6.781047 6.303466 7.067099 38 H 10.039163 8.262321 8.510197 8.263369 8.882998 39 H 8.601672 7.243012 6.914312 7.064415 7.216384 40 H 6.851603 5.129193 4.619205 4.608367 4.789537 41 H 3.912930 3.807890 2.725414 3.871148 3.833132 42 H 5.363138 6.108969 5.433876 6.185455 6.094009 43 H 4.887218 5.066482 4.698355 5.102212 5.371889 44 H 2.733705 1.090368 2.190347 2.807905 4.226835 45 H 3.309041 1.090314 2.180510 2.761893 4.198654 46 H 6.023431 4.220520 2.781792 2.169515 1.092034 47 H 6.795340 4.715382 3.510909 2.171527 1.092348 48 H 5.800487 4.242388 2.824873 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431303 0.000000 18 C 2.226554 1.365993 0.000000 19 C 7.734887 6.613678 5.702198 0.000000 20 C 3.596566 2.537514 1.474676 4.227604 0.000000 21 C 4.716930 3.034782 2.503548 3.719590 1.400251 22 C 5.972908 4.411639 3.775462 2.453554 2.420880 23 C 6.316430 5.202727 4.266764 1.435442 2.792162 24 C 5.538470 4.939356 3.764798 2.453803 2.421013 25 C 4.155858 3.756635 2.486849 3.720117 1.399862 26 C 3.866641 6.243119 5.748575 10.258895 6.749617 27 C 4.882202 7.240909 6.555010 10.498444 7.364145 28 C 6.137877 8.534775 7.909048 11.834298 8.745667 29 C 6.585736 8.991401 8.551370 12.879815 9.539318 30 C 5.874192 8.214115 7.955355 12.694134 9.079948 31 C 4.527795 6.848292 6.598233 11.451392 7.747352 32 H 6.812136 8.021317 7.119026 8.895968 7.198919 33 H 5.697753 7.609006 7.193386 11.234885 8.049709 34 H 2.452977 4.195268 3.175503 7.072043 3.772338 35 H 2.120055 4.267309 4.329117 9.790042 5.699083 36 H 3.489705 1.079779 2.208780 6.611428 2.940074 37 H 4.822890 2.753572 2.729226 4.584746 2.161138 38 H 6.859513 5.077142 4.648615 2.675373 3.403676 39 H 6.179911 5.875692 4.633379 2.675771 3.403982 40 H 3.778643 4.023016 2.686503 4.593613 2.150936 41 H 4.904108 7.143498 6.283550 9.740532 6.905625 42 H 7.650925 10.059211 9.629213 13.898470 10.611219 43 H 6.517795 8.773191 8.654883 13.585884 9.854550 44 H 3.356318 5.095635 4.951218 9.787912 6.059458 45 H 2.579437 3.930788 3.508964 8.029905 4.423301 46 H 2.771819 4.805840 4.202448 8.590601 5.102920 47 H 2.697420 4.501077 4.416733 9.468544 5.611717 48 H 3.440354 5.716491 5.412520 10.249751 6.538522 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399694 0.000000 24 C 2.789247 2.426718 1.399146 0.000000 25 C 2.414401 2.789165 2.407570 1.386121 0.000000 26 C 8.005900 9.042468 8.998136 7.904854 6.702682 27 C 8.678971 9.581237 9.337777 8.131994 7.056827 28 C 10.062170 10.964540 10.698296 9.472369 8.421615 29 C 10.818360 11.820417 11.681045 10.510582 9.378329 30 C 10.293804 11.396405 11.419624 10.343263 9.121386 31 C 8.937312 10.064349 10.147749 9.122021 7.867738 32 H 7.957142 8.390737 8.114969 7.366135 6.877884 33 H 9.046815 10.005158 10.067527 9.182832 8.135405 34 H 5.091732 5.978381 5.818335 4.709260 3.526871 35 H 6.793377 8.061461 8.385707 7.534676 6.162433 36 H 2.942649 4.262002 5.272424 5.281523 4.281315 37 H 1.084396 2.133400 3.385692 3.873407 3.401982 38 H 2.146849 1.083862 2.157586 3.408494 3.873002 39 H 3.873221 3.408604 2.157026 1.083982 2.147639 40 H 3.395692 3.872717 3.390751 2.142442 1.083568 41 H 8.239139 9.026478 8.651080 7.392553 6.419224 42 H 11.896363 12.887273 12.719896 11.529787 10.419462 43 H 11.021407 12.176179 12.282754 11.252730 9.998113 44 H 6.996765 8.149097 8.469455 7.717563 6.493413 45 H 5.341609 6.429050 6.724604 6.024253 4.851517 46 H 6.461663 7.448819 7.319197 6.159526 4.928040 47 H 6.817050 7.974636 8.117528 7.145040 5.828660 48 H 7.844147 8.946292 8.938133 7.824740 6.542655 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405790 1.385308 0.000000 29 C 2.825208 2.428902 1.384948 0.000000 30 C 2.443016 2.785967 2.380732 1.390395 0.000000 31 C 1.394883 2.378964 2.720501 2.394066 1.384309 32 H 5.559852 5.492897 6.270384 7.037765 7.091181 33 H 3.049831 3.543607 3.918407 3.899888 3.446002 34 H 3.196767 3.609138 4.993479 5.876976 5.634930 35 H 2.758454 4.040144 4.998680 5.055742 4.099518 36 H 7.296767 8.316101 9.604934 10.031194 9.209428 37 H 8.304577 9.118360 10.487181 11.128994 10.480108 38 H 10.013789 10.597372 11.981554 12.807301 12.337569 39 H 8.131916 8.174619 9.461941 10.592956 10.567262 40 H 5.898278 6.137629 7.480684 8.486294 8.320368 41 H 2.146035 1.081635 2.145996 3.402901 3.867495 42 H 3.908188 3.404877 2.147694 1.083161 2.162223 43 H 3.410122 3.868860 3.377266 2.162203 1.083385 44 H 2.752662 3.992913 4.928470 4.987720 4.059031 45 H 3.461354 4.469147 5.690069 6.121647 5.430976 46 H 3.332395 3.678394 4.770630 5.476090 5.248272 47 H 4.010187 4.742988 5.666713 5.989933 5.425510 48 H 2.668772 3.205883 3.956661 4.270908 3.875587 31 32 33 34 35 31 C 0.000000 32 H 6.399911 0.000000 33 H 2.983888 4.162714 0.000000 34 H 4.434771 5.025314 4.939823 0.000000 35 H 2.823881 7.125637 4.717979 3.490894 0.000000 36 H 7.845951 8.835384 8.537815 5.235499 5.212382 37 H 9.101452 8.414911 9.218454 5.622217 6.806277 38 H 10.990875 9.137197 10.836872 6.999103 8.928232 39 H 9.422491 7.414017 9.463033 4.995894 8.072167 40 H 7.124734 6.524984 7.563247 2.752344 5.623846 41 H 3.367022 5.154853 4.126608 3.169550 4.522624 42 H 3.386794 7.796205 4.661886 6.930392 6.063025 43 H 2.135602 7.883722 3.961813 6.556502 4.572226 44 H 2.821658 5.161010 2.696216 3.633694 2.562643 45 H 4.113842 4.605367 3.796714 2.539866 3.070297 46 H 4.258943 7.389829 6.180178 2.647830 3.061401 47 H 4.432687 8.586476 6.758234 3.888998 2.512484 48 H 3.076756 7.833392 5.640804 3.742867 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726927 2.457383 0.000000 39 H 6.291883 4.957348 4.303484 0.000000 40 H 4.747489 4.298103 4.956562 2.472110 0.000000 41 H 8.219234 8.790034 10.064925 7.332689 5.455323 42 H 11.095121 12.212064 13.878664 11.571394 9.507724 43 H 9.719457 11.124014 13.085577 11.529122 9.238615 44 H 5.985718 7.000142 8.945284 8.242267 6.075900 45 H 4.836301 5.447298 7.241054 6.598818 4.561255 46 H 5.816704 6.899148 8.475761 6.380775 4.040686 47 H 5.393049 7.007457 8.908461 7.556049 5.157836 48 H 6.714310 8.125854 9.936794 8.085772 5.700224 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950473 2.518483 0.000000 44 H 4.475731 5.984670 4.538820 0.000000 45 H 4.538514 7.176814 6.087530 1.771954 0.000000 46 H 3.517989 6.435962 6.082709 4.762075 4.411311 47 H 4.911844 6.909382 6.005944 4.906872 4.853000 48 H 3.563883 5.172137 4.573780 4.424121 4.756255 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774639 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319087 0.0729741 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 3126.4805381401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4380818496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000008 -0.000010 0.000025 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3672 3560. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3672 3560. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000056 0.000000388 0.000000937 2 9 0.000000473 0.000001189 0.000000836 3 9 -0.000000499 -0.000000926 -0.000001550 4 8 -0.000000637 0.000000651 -0.000000017 5 7 0.000002790 0.000000750 -0.000001860 6 7 0.000001948 -0.000001324 -0.000001971 7 7 0.000001904 -0.000002320 -0.000000057 8 7 -0.000004047 0.000001787 -0.000001903 9 7 0.000001459 -0.000003109 -0.000001159 10 6 0.000003606 -0.000001494 0.000001929 11 6 -0.000001975 -0.000000727 -0.000000750 12 6 0.000001361 0.000000502 0.000001180 13 6 -0.000000639 -0.000000937 0.000000464 14 6 0.000000037 0.000000623 0.000000803 15 6 -0.000000855 0.000001412 0.000000037 16 6 0.000001956 0.000003978 0.000000529 17 6 0.000000829 0.000001698 0.000001585 18 6 0.000000344 -0.000001661 0.000000823 19 6 -0.000005090 -0.000001351 -0.000005631 20 6 -0.000000812 -0.000000210 0.000001272 21 6 0.000001308 -0.000000865 -0.000000979 22 6 0.000002877 -0.000003058 -0.000001452 23 6 0.000000714 -0.000001513 0.000000858 24 6 -0.000000746 -0.000001247 0.000000588 25 6 0.000000403 -0.000002034 -0.000000086 26 6 -0.000001340 0.000000155 0.000000390 27 6 -0.000000400 -0.000000144 -0.000000658 28 6 -0.000002082 0.000000442 0.000000883 29 6 -0.000000808 0.000000636 -0.000000136 30 6 -0.000000417 0.000001964 0.000000122 31 6 0.000000494 0.000001224 0.000001805 32 1 0.000002812 -0.000002712 -0.000000894 33 1 0.000002177 -0.000000771 0.000000776 34 1 -0.000000388 -0.000000516 0.000000264 35 1 -0.000000401 0.000001976 0.000001426 36 1 0.000000408 0.000001759 0.000001319 37 1 0.000000471 0.000001012 0.000000745 38 1 0.000000738 -0.000000769 -0.000000880 39 1 -0.000001246 -0.000002307 -0.000001725 40 1 -0.000000532 -0.000000752 -0.000000756 41 1 -0.000001206 -0.000000104 -0.000001021 42 1 -0.000000960 0.000000771 0.000000186 43 1 -0.000000368 0.000001955 0.000001018 44 1 0.000001942 0.000000636 0.000001333 45 1 0.000000677 0.000000911 0.000000557 46 1 -0.000002606 0.000000872 -0.000000173 47 1 -0.000001825 0.000002118 0.000000747 48 1 -0.000001794 0.000001441 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004794 RMS 0.000000727 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 DE= 1.70D-10 DEPred=-7.92D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00108 0.00196 0.00249 0.00373 0.00531 Eigenvalues --- 0.00712 0.00900 0.00976 0.01085 0.01440 Eigenvalues --- 0.01507 0.01625 0.01762 0.01940 0.01987 Eigenvalues --- 0.02021 0.02053 0.02093 0.02122 0.02172 Eigenvalues --- 0.02188 0.02220 0.02235 0.02267 0.02277 Eigenvalues --- 0.02343 0.02351 0.02394 0.02425 0.02586 Eigenvalues --- 0.02714 0.03140 0.03270 0.03681 0.04415 Eigenvalues --- 0.04723 0.04913 0.05076 0.05473 0.05599 Eigenvalues --- 0.05770 0.05867 0.05963 0.06369 0.07009 Eigenvalues --- 0.07751 0.07899 0.08597 0.08996 0.10223 Eigenvalues --- 0.11656 0.12584 0.13496 0.13644 0.14518 Eigenvalues --- 0.15021 0.15179 0.15429 0.15674 0.15895 Eigenvalues --- 0.15915 0.15942 0.16009 0.16132 0.16390 Eigenvalues --- 0.17475 0.17671 0.18459 0.19688 0.20625 Eigenvalues --- 0.21255 0.21809 0.22008 0.22242 0.22358 Eigenvalues --- 0.22817 0.23085 0.23336 0.23677 0.23868 Eigenvalues --- 0.24520 0.24612 0.24841 0.25993 0.26642 Eigenvalues --- 0.27002 0.28437 0.28753 0.30282 0.30706 Eigenvalues --- 0.31752 0.31973 0.32923 0.34062 0.34378 Eigenvalues --- 0.34460 0.34650 0.34877 0.35060 0.35406 Eigenvalues --- 0.35497 0.35526 0.35539 0.35609 0.35648 Eigenvalues --- 0.35775 0.35906 0.36316 0.36555 0.36976 Eigenvalues --- 0.37268 0.38416 0.39431 0.40852 0.41223 Eigenvalues --- 0.42446 0.42731 0.43168 0.43801 0.44489 Eigenvalues --- 0.45448 0.46070 0.46820 0.47045 0.47665 Eigenvalues --- 0.48022 0.48637 0.48867 0.50217 0.50884 Eigenvalues --- 0.52176 0.53395 0.53904 0.54872 0.59895 Eigenvalues --- 0.61492 0.65799 1.26762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 131 130 129 128 127 RFO step: Lambda=-2.81071403D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03339 0.10659 0.71590 0.08747 0.05664 Iteration 1 RMS(Cart)= 0.00006305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 -0.00001 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71259 0.00000 -0.00001 0.00000 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 -0.00001 0.00000 -0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86061 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11299 0.00000 0.00000 0.00000 0.00001 2.11300 A5 2.25552 0.00000 -0.00001 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00001 0.00000 0.00001 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00001 2.20985 A15 1.95450 0.00000 0.00000 0.00000 -0.00001 1.95449 A16 1.90064 0.00000 -0.00001 0.00000 -0.00001 1.90063 A17 1.86028 0.00000 0.00001 0.00000 0.00001 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91788 A20 1.89709 0.00000 -0.00001 0.00000 -0.00001 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 -0.00001 0.00000 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92662 0.00000 0.00000 0.00000 0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 -0.00001 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20844 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00000 0.00001 0.00001 2.09185 A58 2.09286 0.00000 -0.00001 -0.00001 -0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00001 0.00000 0.00001 3.14151 A85 3.14191 0.00000 -0.00002 0.00000 -0.00002 3.14189 D1 0.00024 0.00000 0.00001 0.00000 0.00001 0.00026 D2 3.12764 0.00000 -0.00003 0.00000 -0.00003 3.12762 D3 0.00808 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11308 0.00000 -0.00001 -0.00001 -0.00002 -3.11310 D5 1.26447 0.00000 0.00001 0.00000 0.00001 1.26448 D6 -0.84896 0.00000 0.00001 0.00000 0.00000 -0.84896 D7 -2.94999 0.00000 0.00001 0.00000 0.00000 -2.94999 D8 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D9 3.08666 0.00000 0.00002 0.00000 0.00002 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14013 0.00000 -0.00001 0.00000 -0.00001 -3.14014 D12 -3.08130 0.00000 -0.00002 0.00000 -0.00002 -3.08132 D13 0.06784 0.00000 -0.00003 0.00000 -0.00003 0.06781 D14 -1.58261 0.00000 0.00003 0.00000 0.00003 -1.58259 D15 2.55894 0.00000 0.00004 0.00000 0.00004 2.55898 D16 0.51524 0.00000 0.00004 0.00000 0.00004 0.51528 D17 1.48597 0.00000 0.00005 0.00000 0.00005 1.48602 D18 -0.65566 0.00000 0.00005 0.00000 0.00006 -0.65560 D19 -2.69936 0.00000 0.00006 0.00000 0.00006 -2.69930 D20 -0.00261 0.00000 -0.00001 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00001 0.00000 0.00001 3.13200 D22 -0.00086 0.00000 0.00001 0.00000 0.00000 -0.00086 D23 -3.13533 0.00000 -0.00001 0.00000 -0.00001 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00001 0.00000 0.00001 3.13782 D26 -0.00852 0.00000 -0.00001 0.00000 0.00000 -0.00852 D27 -3.13587 0.00000 0.00003 0.00000 0.00003 -3.13583 D28 0.01516 0.00000 -0.00001 0.00000 -0.00001 0.01515 D29 -3.13629 0.00000 -0.00001 0.00000 -0.00001 -3.13630 D30 0.95270 0.00000 0.00003 -0.00001 0.00002 0.95272 D31 3.07483 0.00000 0.00003 -0.00001 0.00002 3.07485 D32 -1.09204 0.00000 0.00003 -0.00001 0.00002 -1.09203 D33 3.07680 0.00000 0.00002 -0.00001 0.00000 3.07680 D34 -1.08426 0.00000 0.00002 -0.00001 0.00001 -1.08425 D35 1.03206 0.00000 0.00002 -0.00002 0.00000 1.03206 D36 -1.11123 0.00000 0.00001 -0.00001 0.00000 -1.11123 D37 1.01090 0.00000 0.00002 -0.00001 0.00001 1.01090 D38 3.12721 0.00000 0.00002 -0.00001 0.00000 3.12721 D39 -1.04231 0.00000 -0.00001 0.00000 -0.00001 -1.04233 D40 1.08947 0.00000 -0.00001 0.00001 0.00000 1.08947 D41 -3.13058 0.00000 -0.00001 0.00000 -0.00001 -3.13059 D42 3.12831 0.00000 -0.00001 0.00000 -0.00001 3.12830 D43 -1.02309 0.00000 -0.00001 0.00000 -0.00001 -1.02309 D44 1.04004 0.00000 -0.00001 0.00000 -0.00001 1.04003 D45 1.02374 0.00000 -0.00001 0.00000 -0.00001 1.02373 D46 -3.12766 0.00000 -0.00001 0.00001 0.00000 -3.12766 D47 -1.06453 0.00000 -0.00001 0.00000 -0.00001 -1.06454 D48 -0.02876 0.00000 -0.00003 0.00000 -0.00003 -0.02879 D49 -3.13847 0.00000 -0.00002 0.00000 -0.00002 -3.13850 D50 2.04348 0.00000 -0.00003 0.00000 -0.00004 2.04345 D51 -1.06623 0.00000 -0.00003 0.00000 -0.00003 -1.06625 D52 -2.13101 0.00000 -0.00003 0.00000 -0.00004 -2.13104 D53 1.04246 0.00000 -0.00002 0.00000 -0.00003 1.04244 D54 1.00704 0.00000 0.00002 0.00000 0.00002 1.00705 D55 3.10350 0.00000 0.00002 0.00000 0.00002 3.10352 D56 -1.08918 0.00000 0.00002 0.00000 0.00002 -1.08916 D57 -1.13155 0.00000 0.00001 0.00000 0.00001 -1.13154 D58 0.96492 0.00000 0.00001 0.00000 0.00001 0.96493 D59 3.05542 0.00000 0.00001 0.00000 0.00001 3.05543 D60 3.08500 0.00000 0.00002 0.00000 0.00001 3.08502 D61 -1.10172 0.00000 0.00001 0.00000 0.00001 -1.10170 D62 0.98879 0.00000 0.00001 0.00000 0.00001 0.98880 D63 2.36964 0.00000 0.00003 0.00000 0.00003 2.36967 D64 -0.78750 0.00000 -0.00001 0.00000 -0.00001 -0.78751 D65 -1.76460 0.00000 0.00003 0.00000 0.00003 -1.76457 D66 1.36144 0.00000 -0.00001 0.00000 -0.00001 1.36143 D67 0.30961 0.00000 0.00003 0.00000 0.00003 0.30964 D68 -2.84753 0.00000 -0.00001 0.00000 -0.00001 -2.84754 D69 -0.01467 0.00000 0.00001 0.00000 0.00002 -0.01466 D70 3.13762 0.00000 0.00002 0.00000 0.00001 3.13763 D71 3.10444 0.00000 0.00001 0.00001 0.00002 3.10446 D72 -0.02646 0.00000 0.00001 0.00000 0.00002 -0.02644 D73 2.83197 0.00000 -0.00001 0.00000 0.00000 2.83196 D74 -0.30740 0.00000 -0.00002 0.00000 -0.00002 -0.30742 D75 -0.32082 0.00000 -0.00001 0.00001 0.00000 -0.32082 D76 2.82300 0.00000 -0.00002 0.00001 -0.00002 2.82299 D77 3.13262 0.00000 -0.00003 0.00000 -0.00003 3.13259 D78 -0.02750 0.00000 -0.00003 -0.00001 -0.00003 -0.02754 D79 -0.01119 0.00000 -0.00001 0.00000 -0.00001 -0.01120 D80 3.11188 0.00000 -0.00002 0.00000 -0.00002 3.11186 D81 -3.13625 0.00000 0.00002 0.00000 0.00002 -3.13623 D82 -0.00118 0.00000 0.00002 0.00000 0.00003 -0.00115 D83 0.00752 0.00000 0.00001 0.00000 0.00001 0.00753 D84 -3.14059 0.00000 0.00001 0.00000 0.00001 -3.14058 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11604 0.00000 0.00001 0.00000 0.00002 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00601 0.00000 0.00001 0.00000 0.00001 0.00603 D92 -3.13156 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00400 0.00000 -0.00001 0.00000 -0.00001 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14076 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 -0.00001 3.13840 D100 0.00336 0.00000 -0.00001 0.00000 -0.00001 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00177 0.00000 -0.00001 0.00000 -0.00001 0.00176 D104 3.13863 0.00000 -0.00001 0.00000 -0.00001 3.13862 D105 -0.02213 0.00000 -0.00001 0.00000 -0.00001 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00193 D109 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 -0.00001 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 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 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.786136D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927718 6.677281 2 9 0 -2.006965 10.812348 2.835640 3 9 0 2.412115 9.469374 -0.000045 4 8 0 1.072987 8.393426 4.471289 5 7 0 1.117234 11.169754 5.084405 6 7 0 2.151833 10.906614 5.914606 7 7 0 2.699527 12.551012 4.462276 8 7 0 -0.511398 7.358180 6.486238 9 7 0 3.789817 4.281831 11.978533 10 6 0 3.071509 11.759449 5.503010 11 6 0 1.463931 12.145431 4.227280 12 6 0 -0.104884 10.396155 5.145335 13 6 0 -0.064474 9.169025 4.193467 14 6 0 -1.365201 8.319465 4.372189 15 6 0 -1.373788 7.104267 3.433557 16 6 0 -1.499401 7.859325 5.800385 17 6 0 -2.209266 7.235666 8.040561 18 6 0 -0.890955 7.007090 7.765339 19 6 0 2.997857 4.744193 11.268395 20 6 0 0.109675 6.428949 8.681394 21 6 0 -0.108392 6.398432 10.064222 22 6 0 0.832830 5.843579 10.916354 23 6 0 2.017506 5.316127 10.389601 24 6 0 2.251262 5.348864 9.010511 25 6 0 1.300577 5.902547 8.167325 26 6 0 0.062495 9.652370 2.751386 27 6 0 1.188025 9.325421 1.997181 28 6 0 1.313322 9.799628 0.701610 29 6 0 0.353020 10.600216 0.105822 30 6 0 -0.775526 10.932545 0.846860 31 6 0 -0.899213 10.457734 2.141299 32 1 0 4.042624 11.816794 5.974026 33 1 0 0.794372 12.524849 3.468884 34 1 0 0.904589 7.946445 5.320441 35 1 0 -2.219790 8.957069 4.135873 36 1 0 -2.757784 7.022060 8.945781 37 1 0 -1.011559 6.825564 10.485847 38 1 0 0.658250 5.825429 11.985909 39 1 0 3.169964 4.940348 8.605398 40 1 0 1.475386 5.924202 7.098169 41 1 0 1.961321 8.705387 2.430200 42 1 0 0.485532 10.953739 -0.909412 43 1 0 -1.558839 11.555821 0.432527 44 1 0 -0.946229 11.045162 4.900740 45 1 0 -0.210252 10.061467 6.177646 46 1 0 -0.494631 6.482322 3.614680 47 1 0 -2.270410 6.502933 3.599959 48 1 0 -1.365062 7.426681 2.389985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904219 0.000000 3 F 8.727979 5.419683 0.000000 4 O 4.649167 4.244130 4.789964 0.000000 5 N 5.471862 3.865915 5.515401 2.843566 0.000000 6 N 5.993647 5.175376 6.092332 3.092440 1.352359 7 N 7.660604 5.274464 5.430600 4.464441 2.190564 8 N 2.553182 5.243554 7.421317 2.764423 4.375577 9 N 9.348853 12.642896 13.126119 8.980261 10.105206 10 C 7.268987 5.814014 5.996905 4.048290 2.083786 11 C 6.607192 3.969999 5.092212 3.780201 1.344176 12 C 4.096425 3.020897 5.802512 2.419224 1.447667 13 C 4.035576 2.884003 4.879473 1.404478 2.488597 14 C 2.848917 2.997884 5.891252 2.441322 3.846282 15 C 3.717708 3.808974 5.631733 2.953901 5.045659 16 C 1.733255 4.215172 7.178942 2.944307 4.279994 17 C 1.718009 6.318606 9.539285 4.985308 5.939824 18 C 2.539608 6.326721 8.790581 4.077961 5.343033 19 C 8.191603 11.531787 12.233078 7.951269 9.114073 20 C 3.986072 7.607048 9.482236 4.744694 6.035623 21 C 4.704305 8.679840 10.820033 6.054466 7.004730 22 C 6.078619 9.902072 11.610698 6.935291 7.903206 23 C 6.760615 10.171879 11.195978 6.737084 7.951135 24 C 6.292513 9.279611 9.909319 5.591263 7.112179 25 C 4.975492 7.966984 8.981298 4.462842 6.105857 26 C 5.265220 2.373881 3.622786 2.358835 2.976223 27 C 6.429391 3.622420 2.346920 2.646329 3.596877 28 C 7.599755 4.074800 1.344892 4.030589 4.596150 29 C 7.843566 3.614753 2.351571 4.944247 5.068993 30 C 6.923840 2.342250 3.608210 4.795895 4.647106 31 C 5.599969 1.354613 4.065355 3.685077 3.637980 32 H 8.069580 6.888825 6.622573 4.774558 3.125379 33 H 6.765419 3.343823 4.897601 4.260411 2.133174 34 H 4.126961 4.781712 5.735810 0.974273 3.238927 35 H 2.848864 2.275513 6.230796 3.357466 4.114779 36 H 2.453892 7.229373 10.618146 6.047854 6.865083 37 H 4.432340 8.683947 11.343069 6.555794 7.251160 38 H 6.777320 10.756400 12.649802 7.952115 8.740894 39 H 7.114980 9.724766 9.753976 5.780304 7.444232 40 H 4.914960 7.361378 7.989390 3.627601 5.630216 41 H 6.571667 4.511204 2.587080 2.247777 3.718923 42 H 8.877738 4.500884 2.596538 5.987675 6.030883 43 H 7.363194 2.555098 4.506536 5.765315 5.380556 44 H 4.130790 2.333238 6.146486 3.360561 2.075364 45 H 3.541987 3.867946 6.737304 2.709376 2.045897 46 H 4.208332 4.652223 5.517055 2.616013 5.170128 47 H 3.467264 4.384592 6.609528 3.938463 5.954740 48 H 4.613222 3.474679 4.914459 3.348209 5.237584 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473360 6.432105 0.000000 9 N 9.129181 11.227742 7.624282 0.000000 10 C 1.320055 1.359437 5.759786 9.917819 0.000000 11 C 2.203395 1.321520 5.650008 11.283965 2.088247 12 C 2.438261 3.602041 3.345530 9.962241 3.475050 13 C 3.300538 4.376048 2.955622 9.967320 4.273124 14 C 4.630542 5.868230 2.474318 10.036591 5.726836 15 C 5.748343 6.878749 3.182302 10.375238 6.761215 16 C 4.757156 6.436883 1.302955 8.885033 6.016031 17 C 6.083973 8.071758 2.305143 7.760268 7.402052 18 C 5.281104 7.384907 1.379648 6.862045 6.588185 19 C 8.206963 10.361404 6.482039 1.159860 9.080689 20 C 5.645796 7.873242 2.463313 5.387456 6.876687 21 C 6.530821 8.781825 3.726325 4.831214 7.723790 22 C 7.238202 9.493647 4.871026 3.508711 8.325473 23 C 7.162204 9.377734 5.079525 2.595296 8.155127 24 C 6.362633 8.529848 4.247540 3.509254 7.353297 25 C 5.553383 7.738639 2.868480 4.832012 6.673686 26 C 3.993047 4.275887 4.420609 11.308221 4.589704 27 C 4.333049 4.331948 5.187457 11.481921 4.665066 28 C 5.394799 4.861512 6.538516 12.796410 5.475908 29 C 6.088644 5.318872 7.208864 13.881456 6.153345 30 C 5.852534 5.269408 6.681948 13.747309 6.096161 31 C 4.873215 4.766517 5.351273 12.525971 5.363040 32 H 2.099297 2.151365 6.393803 9.638136 1.080837 33 H 3.231555 2.148750 6.124046 12.220236 3.147834 34 H 3.266688 5.016003 1.926177 8.129215 4.389519 35 H 5.106437 6.101036 3.316514 10.930715 6.141680 36 H 6.955726 8.969581 3.347922 7.718648 8.262941 37 H 6.896249 9.101446 4.065798 5.634883 8.114390 38 H 8.056671 10.295889 5.827845 3.491342 9.113967 39 H 6.623690 8.678074 4.887656 3.492264 7.492305 40 H 5.165542 7.236094 2.525482 5.645523 6.256377 41 H 4.125867 4.411702 4.937687 10.680913 4.472357 42 H 7.024671 6.025620 8.283571 14.883944 6.961006 43 H 6.651598 5.946677 7.440749 14.657057 6.869599 44 H 3.262685 3.968800 4.036920 10.875106 4.124943 45 H 2.522481 4.196086 2.737459 9.113453 3.756093 46 H 5.645157 6.910142 3.002208 9.651565 6.643134 47 H 6.656293 7.875477 3.486571 10.576396 7.732313 48 H 6.074656 6.861053 4.184820 11.331509 6.938802 11 12 13 14 15 11 C 0.000000 12 C 2.522691 0.000000 13 C 3.346066 1.553555 0.000000 14 C 4.760568 2.549274 1.563837 0.000000 15 C 5.839177 3.921330 2.560273 1.535517 0.000000 16 C 5.443042 2.968043 2.521213 1.506479 2.487522 17 C 7.220754 4.774877 4.810212 3.917144 4.683991 18 C 6.668276 4.355237 4.256208 3.668883 4.359692 19 C 10.329984 8.891769 8.888848 8.909349 9.277172 20 C 7.372334 5.318691 5.261163 4.931385 5.495135 21 C 8.340869 6.338553 6.491831 6.137521 6.787131 22 C 9.211696 7.410123 7.553870 7.333992 7.902578 23 C 9.215207 7.603522 7.587591 7.528080 7.942598 24 C 8.348204 6.779834 6.569640 6.589181 6.879305 25 C 7.384053 5.594664 5.322104 5.229811 5.568206 26 C 3.218329 2.512414 1.526218 2.538101 3.003514 27 C 3.605818 3.567766 2.533157 3.629267 3.682334 28 C 4.237432 4.702536 3.806449 4.778967 4.684983 29 C 4.539630 5.064386 4.351029 5.133810 5.126143 30 C 4.232434 4.383419 3.849075 4.427624 4.658823 31 C 3.575485 3.107890 2.562997 3.125093 3.625037 32 H 3.131897 4.461700 5.200896 6.636397 7.615734 33 H 1.080478 2.854906 3.538954 4.813001 5.838226 34 H 4.374854 2.655330 1.924540 2.488025 3.075808 35 H 4.872762 2.750056 2.166478 1.092111 2.154494 36 H 8.144696 5.732869 5.869231 4.953816 5.683909 37 H 8.578968 6.487854 6.781063 6.303460 7.067084 38 H 10.039316 8.262407 8.510236 8.263371 8.882980 39 H 8.601842 7.243100 6.914364 7.064433 7.216382 40 H 6.851702 5.129247 4.619236 4.608382 4.789543 41 H 3.912902 3.807868 2.725420 3.871177 3.833179 42 H 5.363115 6.108965 5.433883 6.185461 6.094004 43 H 4.887222 5.066495 4.698361 5.102199 5.371849 44 H 2.733682 1.090366 2.190346 2.807905 4.226830 45 H 3.309036 1.090314 2.180521 2.761912 4.198676 46 H 6.023459 4.220533 2.781799 2.169518 1.092033 47 H 6.795339 4.715386 3.510906 2.171527 1.092348 48 H 5.800471 4.242379 2.824862 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734890 6.613659 5.702189 0.000000 20 C 3.596570 2.537508 1.474674 4.227597 0.000000 21 C 4.716929 3.034771 2.503543 3.719587 1.400249 22 C 5.972912 4.411625 3.775458 2.453553 2.420879 23 C 6.316438 5.202712 4.266761 1.435436 2.792161 24 C 5.538483 4.939345 3.764797 2.453788 2.421011 25 C 4.155871 3.756631 2.486850 3.720105 1.399862 26 C 3.866642 6.243134 5.748591 10.258948 6.749642 27 C 4.882218 7.240932 6.555034 10.498503 7.364176 28 C 6.137890 8.534795 7.909070 11.834359 8.745696 29 C 6.585742 8.991417 8.551388 12.879876 9.539346 30 C 5.874188 8.214126 7.955368 12.694192 9.079971 31 C 4.527788 6.848303 6.598245 11.451445 7.747374 32 H 6.812177 8.021436 7.119147 8.896267 7.199083 33 H 5.697755 7.609043 7.193437 11.235050 8.049788 34 H 2.452978 4.195277 3.175515 7.072083 3.772359 35 H 2.120047 4.267309 4.329116 9.790048 5.699084 36 H 3.489708 1.079780 2.208782 6.611401 2.940069 37 H 4.822884 2.753563 2.729223 4.584747 2.161138 38 H 6.859512 5.077124 4.648609 2.675380 3.403673 39 H 6.179927 5.875682 4.633378 2.675753 3.403980 40 H 3.778664 4.023021 2.686509 4.593597 2.150939 41 H 4.904137 7.143530 6.283582 9.740594 6.905664 42 H 7.650930 10.059226 9.629230 13.898534 10.611247 43 H 6.517785 8.773197 8.654892 13.585942 9.854571 44 H 3.356325 5.095684 4.951263 9.788006 6.059513 45 H 2.579470 3.930860 3.509038 8.030012 4.423381 46 H 2.771823 4.805822 4.202432 8.590572 5.102904 47 H 2.697429 4.501064 4.416725 9.468512 5.611707 48 H 3.440356 5.716483 5.412510 10.249730 6.538512 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407633 1.399690 0.000000 24 C 2.789242 2.426712 1.399144 0.000000 25 C 2.414398 2.789162 2.407568 1.386120 0.000000 26 C 8.005928 9.042511 8.998189 7.904904 6.702717 27 C 8.679004 9.581286 9.337836 8.132052 7.056870 28 C 10.062202 10.964588 10.698356 9.472427 8.421657 29 C 10.818393 11.820466 11.681105 10.510638 9.378368 30 C 10.293833 11.396451 11.419679 10.343313 9.121419 31 C 8.937339 10.064392 10.147800 9.122067 7.867769 32 H 7.957341 8.390988 8.115237 7.366365 6.878059 33 H 9.046903 10.005282 10.067674 9.182969 8.135508 34 H 5.091752 5.978415 5.818380 4.709307 3.526908 35 H 6.793374 8.061465 8.385716 7.534689 6.162442 36 H 2.942635 4.261982 5.272402 5.281508 4.281309 37 H 1.084398 2.133401 3.385690 3.873404 3.401982 38 H 2.146848 1.083862 2.157583 3.408489 3.872998 39 H 3.873216 3.408598 2.157024 1.083981 2.147636 40 H 3.395691 3.872714 3.390748 2.142440 1.083569 41 H 8.239177 9.026530 8.651145 7.392618 6.419276 42 H 11.896395 12.887323 12.719957 11.529844 10.419501 43 H 11.021434 12.176224 12.282807 11.252777 9.998144 44 H 6.996829 8.149180 8.469543 7.717641 6.493474 45 H 5.341692 6.429149 6.724709 6.024351 4.851602 46 H 6.461642 7.448798 7.319180 6.159517 4.928031 47 H 6.817032 7.974614 8.117509 7.145030 5.828657 48 H 7.844133 8.946279 8.938123 7.824735 6.542650 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825213 2.428904 1.384949 0.000000 30 C 2.443020 2.785968 2.380732 1.390394 0.000000 31 C 1.394883 2.378963 2.720500 2.394067 1.384311 32 H 5.559817 5.492811 6.270281 7.037689 7.091142 33 H 3.049850 3.543616 3.918411 3.899896 3.446015 34 H 3.196771 3.609150 4.993490 5.876987 5.634936 35 H 2.758454 4.040159 4.998695 5.055749 4.099514 36 H 7.296783 8.316125 9.604955 10.031211 9.209439 37 H 8.304596 9.118382 10.487203 11.129016 10.480127 38 H 10.013831 10.597419 11.981602 12.807350 12.337616 39 H 8.131972 8.174685 9.462007 10.593020 10.567319 40 H 5.898307 6.137666 7.480719 8.486326 8.320395 41 H 2.146038 1.081635 2.145994 3.402902 3.867496 42 H 3.908192 3.404879 2.147696 1.083161 2.162223 43 H 3.410126 3.868862 3.377267 2.162204 1.083386 44 H 2.752657 3.992895 4.928451 4.987712 4.059035 45 H 3.461360 4.469142 5.690063 6.121648 5.430984 46 H 3.332397 3.678430 4.770659 5.476098 5.248258 47 H 4.010172 4.743007 5.666724 5.989917 5.425468 48 H 2.668749 3.205895 3.956669 4.270894 3.875548 31 32 33 34 35 31 C 0.000000 32 H 6.399890 0.000000 33 H 2.983903 4.162718 0.000000 34 H 4.434773 5.025340 4.939858 0.000000 35 H 2.823870 7.125633 4.717955 3.490888 0.000000 36 H 7.845962 8.835517 8.537852 5.235509 5.212381 37 H 9.101470 8.415085 9.218515 5.622225 6.806269 38 H 10.990918 9.137460 10.836996 6.999133 8.928233 39 H 9.422543 7.414253 9.463185 4.995947 8.072183 40 H 7.124759 6.525109 7.563335 2.752380 5.623860 41 H 3.367022 5.154743 4.126612 3.169569 4.522649 42 H 3.386795 7.796120 4.661893 6.930403 6.063033 43 H 2.135604 7.883699 3.961828 6.556506 4.572214 44 H 2.821666 5.161009 2.696179 3.633693 2.562637 45 H 4.113854 4.605386 3.796698 2.539880 3.070305 46 H 4.258924 7.389844 6.180204 2.647847 3.061403 47 H 4.432643 8.586484 6.758221 3.889010 2.512479 48 H 3.076710 7.833359 5.640789 3.742865 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726901 2.457380 0.000000 39 H 6.291867 4.957344 4.303480 0.000000 40 H 4.747493 4.298105 4.956558 2.472105 0.000000 41 H 8.219267 8.790062 10.064975 7.332762 5.455370 42 H 11.095136 12.212086 13.878714 11.571458 9.507755 43 H 9.719463 11.124032 13.085623 11.529175 9.238638 44 H 5.985770 7.000192 8.945366 8.242347 6.075948 45 H 4.836372 5.447362 7.241148 6.598916 4.561326 46 H 5.816685 6.899128 8.475737 6.380769 4.040688 47 H 5.393036 7.007442 8.908435 7.556041 5.157847 48 H 6.714302 8.125840 9.936778 8.085769 5.700226 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950475 2.518484 0.000000 44 H 4.475708 5.984662 4.538832 0.000000 45 H 4.538506 7.176814 6.087543 1.771950 0.000000 46 H 3.518055 6.435969 6.082683 4.762080 4.411344 47 H 4.911893 6.909365 6.005884 4.906866 4.853029 48 H 3.563921 5.172123 4.573729 4.424107 4.756266 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319098 0.0729730 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4757214290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4332652116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000015 0.000010 -0.000025 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3661 3554. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1364 734. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000060 0.000001817 0.000001348 2 9 0.000000019 0.000001861 0.000001774 3 9 -0.000001336 -0.000000810 -0.000000886 4 8 -0.000000555 -0.000000029 -0.000000346 5 7 0.000003418 0.000001790 -0.000000903 6 7 0.000000924 -0.000002358 -0.000000102 7 7 0.000000611 -0.000000699 -0.000001882 8 7 -0.000000109 0.000000221 -0.000000589 9 7 0.000000176 -0.000003084 -0.000001704 10 6 0.000002639 -0.000002563 0.000000665 11 6 0.000000201 -0.000001655 0.000000091 12 6 0.000001880 0.000000094 0.000000247 13 6 -0.000001270 0.000000772 0.000000136 14 6 -0.000000629 0.000001886 0.000000029 15 6 -0.000001555 0.000000942 0.000000370 16 6 0.000000673 0.000000913 0.000000892 17 6 -0.000000642 0.000001629 0.000001074 18 6 -0.000000619 0.000001217 0.000000183 19 6 -0.000001081 -0.000002246 -0.000001670 20 6 -0.000000025 -0.000000857 0.000000057 21 6 0.000000394 -0.000000240 0.000001111 22 6 0.000000125 -0.000000601 0.000000119 23 6 0.000000892 -0.000002448 -0.000001069 24 6 -0.000000488 -0.000001606 -0.000002187 25 6 0.000000334 -0.000001453 -0.000001249 26 6 0.000000293 0.000000271 0.000000352 27 6 -0.000001209 0.000000206 0.000000037 28 6 -0.000002126 0.000000834 -0.000000227 29 6 -0.000000226 0.000000172 0.000000779 30 6 0.000000124 0.000001315 0.000000573 31 6 0.000000284 0.000001096 0.000000487 32 1 0.000002752 -0.000002405 -0.000000653 33 1 0.000002371 -0.000000192 0.000000738 34 1 -0.000000165 -0.000000747 0.000000041 35 1 -0.000000373 0.000002018 0.000000727 36 1 0.000000728 0.000001300 0.000000715 37 1 0.000001214 -0.000000131 0.000000206 38 1 0.000000761 -0.000001134 -0.000000558 39 1 -0.000000916 -0.000002109 -0.000001649 40 1 -0.000001169 -0.000000941 -0.000000606 41 1 -0.000001276 -0.000000537 -0.000000747 42 1 -0.000000925 0.000000713 0.000000318 43 1 -0.000000100 0.000001871 0.000001401 44 1 0.000000896 0.000001119 0.000000986 45 1 0.000001213 0.000000067 0.000000040 46 1 -0.000002242 0.000001048 0.000000139 47 1 -0.000001952 0.000002074 0.000000898 48 1 -0.000001874 0.000001597 0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003418 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 0.000002028 RMS 0.000000363 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 DE= -1.84D-10 DEPred=-3.79D-10 R= 4.86D-01 Trust test= 4.86D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00202 0.00261 0.00395 0.00582 0.00758 Eigenvalues --- 0.00869 0.01010 0.01110 0.01488 0.01617 Eigenvalues --- 0.01729 0.01852 0.01934 0.01977 0.02020 Eigenvalues --- 0.02062 0.02094 0.02126 0.02161 0.02197 Eigenvalues --- 0.02229 0.02232 0.02263 0.02282 0.02319 Eigenvalues --- 0.02352 0.02389 0.02441 0.02531 0.02633 Eigenvalues --- 0.02727 0.03238 0.03569 0.04299 0.04891 Eigenvalues --- 0.04982 0.05119 0.05457 0.05521 0.05649 Eigenvalues --- 0.05842 0.05973 0.06288 0.06756 0.07130 Eigenvalues --- 0.07949 0.08576 0.08772 0.09027 0.11549 Eigenvalues --- 0.12301 0.13051 0.13902 0.14333 0.15102 Eigenvalues --- 0.15250 0.15450 0.15663 0.15742 0.15930 Eigenvalues --- 0.15944 0.15988 0.16104 0.16417 0.16614 Eigenvalues --- 0.17865 0.18098 0.19387 0.20273 0.20811 Eigenvalues --- 0.21830 0.22001 0.22195 0.22311 0.22709 Eigenvalues --- 0.22871 0.23392 0.23545 0.24292 0.24490 Eigenvalues --- 0.24797 0.24867 0.26081 0.26255 0.27321 Eigenvalues --- 0.28303 0.29208 0.29856 0.30614 0.32127 Eigenvalues --- 0.32392 0.33095 0.33326 0.34380 0.34433 Eigenvalues --- 0.34655 0.34924 0.34995 0.35368 0.35461 Eigenvalues --- 0.35496 0.35541 0.35586 0.35675 0.35733 Eigenvalues --- 0.35833 0.36109 0.36499 0.36909 0.37396 Eigenvalues --- 0.38620 0.38835 0.39523 0.41210 0.41439 Eigenvalues --- 0.42828 0.43359 0.43634 0.44834 0.45122 Eigenvalues --- 0.46197 0.46262 0.47111 0.47466 0.47835 Eigenvalues --- 0.48206 0.48867 0.49751 0.50461 0.51650 Eigenvalues --- 0.53143 0.53789 0.54156 0.55201 0.60177 Eigenvalues --- 0.62177 0.65587 1.26817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 132 131 130 129 128 RFO step: Lambda=-6.57068904D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06625 0.02134 0.01262 0.74564 0.15416 Iteration 1 RMS(Cart)= 0.00000996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86061 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09285 0.00000 0.00001 0.00000 0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00001 0.00000 0.00001 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00001 1.26448 D6 -0.84896 0.00000 0.00000 0.00000 0.00001 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00507 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58259 0.00000 0.00000 0.00000 0.00000 -1.58259 D15 2.55898 0.00000 0.00000 0.00000 0.00000 2.55897 D16 0.51528 0.00000 0.00000 0.00000 0.00000 0.51527 D17 1.48602 0.00000 0.00000 0.00000 0.00000 1.48601 D18 -0.65560 0.00000 0.00000 0.00000 -0.00001 -0.65561 D19 -2.69930 0.00000 0.00000 0.00000 -0.00001 -2.69931 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00001 0.00000 0.00001 0.95273 D31 3.07485 0.00000 0.00001 0.00000 0.00001 3.07486 D32 -1.09203 0.00000 0.00001 0.00000 0.00001 -1.09202 D33 3.07680 0.00000 0.00001 0.00000 0.00001 3.07682 D34 -1.08425 0.00000 0.00001 0.00000 0.00001 -1.08424 D35 1.03206 0.00000 0.00001 0.00000 0.00001 1.03207 D36 -1.11123 0.00000 0.00001 0.00000 0.00001 -1.11122 D37 1.01090 0.00000 0.00001 0.00000 0.00001 1.01091 D38 3.12721 0.00000 0.00001 0.00000 0.00001 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08947 0.00000 -0.00001 0.00000 0.00000 1.08946 D41 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02309 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 -0.00001 0.00000 -0.00001 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36967 0.00000 0.00000 0.00000 0.00000 2.36967 D64 -0.78751 0.00000 0.00000 0.00000 0.00000 -0.78751 D65 -1.76457 0.00000 0.00000 0.00000 -0.00001 -1.76458 D66 1.36143 0.00000 0.00000 0.00000 -0.00001 1.36143 D67 0.30964 0.00000 0.00000 0.00000 0.00000 0.30964 D68 -2.84754 0.00000 0.00000 0.00000 -0.00001 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10446 0.00000 -0.00001 0.00000 -0.00001 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 0.00000 0.00000 2.83196 D74 -0.30742 0.00000 0.00000 0.00000 0.00000 -0.30742 D75 -0.32082 0.00000 -0.00001 0.00000 -0.00001 -0.32082 D76 2.82299 0.00000 -0.00001 0.00000 0.00000 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00001 0.00000 0.00001 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14076 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 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 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.907005D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927727 6.677285 2 9 0 -2.006959 10.812352 2.835639 3 9 0 2.412121 9.469358 -0.000038 4 8 0 1.072986 8.393432 4.471296 5 7 0 1.117226 11.169763 5.084401 6 7 0 2.151829 10.906626 5.914599 7 7 0 2.699509 12.551025 4.462262 8 7 0 -0.511398 7.358179 6.486238 9 7 0 3.789813 4.281823 11.978537 10 6 0 3.071500 11.759466 5.502999 11 6 0 1.463914 12.145438 4.227272 12 6 0 -0.104887 10.396159 5.145336 13 6 0 -0.064476 9.169030 4.193470 14 6 0 -1.365203 8.319470 4.372190 15 6 0 -1.373787 7.104271 3.433559 16 6 0 -1.499400 7.859328 5.800386 17 6 0 -2.209265 7.235673 8.040564 18 6 0 -0.890955 7.007092 7.765341 19 6 0 2.997855 4.744181 11.268394 20 6 0 0.109675 6.428943 8.681395 21 6 0 -0.108387 6.398431 10.064224 22 6 0 0.832836 5.843574 10.916353 23 6 0 2.017507 5.316115 10.389596 24 6 0 2.251260 5.348850 9.010504 25 6 0 1.300574 5.902535 8.167322 26 6 0 0.062499 9.652371 2.751390 27 6 0 1.188029 9.325418 1.997188 28 6 0 1.313329 9.799620 0.701615 29 6 0 0.353031 10.600208 0.105824 30 6 0 -0.775515 10.932544 0.846860 31 6 0 -0.899206 10.457735 2.141299 32 1 0 4.042617 11.816816 5.974012 33 1 0 0.794353 12.524850 3.468876 34 1 0 0.904587 7.946446 5.320446 35 1 0 -2.219791 8.957074 4.135872 36 1 0 -2.757782 7.022064 8.945784 37 1 0 -1.011550 6.825566 10.485852 38 1 0 0.658258 5.825426 11.985909 39 1 0 3.169961 4.940333 8.605389 40 1 0 1.475377 5.924189 7.098165 41 1 0 1.961322 8.705383 2.430209 42 1 0 0.485546 10.953726 -0.909411 43 1 0 -1.558827 11.555820 0.432525 44 1 0 -0.946239 11.045162 4.900749 45 1 0 -0.210248 10.061467 6.177647 46 1 0 -0.494631 6.482327 3.614686 47 1 0 -2.270410 6.502938 3.599962 48 1 0 -1.365059 7.426683 2.389987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904221 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649162 4.244126 4.789961 0.000000 5 N 5.471858 3.865903 5.515401 2.843567 0.000000 6 N 5.993645 5.175365 6.092325 3.092438 1.352358 7 N 7.660596 5.274441 5.430597 4.464442 2.190561 8 N 2.553183 5.243556 7.421308 2.764418 4.375585 9 N 9.348855 12.642901 13.126111 8.980264 10.105224 10 C 7.268984 5.813999 5.996898 4.048290 2.083785 11 C 6.607181 3.969978 5.092215 3.780201 1.344173 12 C 4.096419 3.020893 5.802514 2.419221 1.447666 13 C 4.035572 2.883999 4.879471 1.404478 2.488596 14 C 2.848917 2.997882 5.891247 2.441322 3.846280 15 C 3.717710 3.808974 5.631725 2.953901 5.045657 16 C 1.733256 4.215173 7.178935 2.944302 4.279994 17 C 1.718009 6.318607 9.539278 4.985303 5.939824 18 C 2.539609 6.326723 8.790573 4.077957 5.343039 19 C 8.191605 11.531791 12.233067 7.951269 9.114090 20 C 3.986074 7.607054 9.482228 4.744693 6.035636 21 C 4.704309 8.679846 10.820025 6.054463 7.004740 22 C 6.078623 9.902077 11.610687 6.935287 7.903217 23 C 6.760618 10.171883 11.195965 6.737082 7.951151 24 C 6.292515 9.279615 9.909305 5.591263 7.112198 25 C 4.975494 7.966989 8.981287 4.462843 6.105876 26 C 5.265218 2.373880 3.622785 2.358833 2.976217 27 C 6.429388 3.622419 2.346920 2.646327 3.596874 28 C 7.599752 4.074800 1.344893 4.030586 4.596146 29 C 7.843565 3.614754 2.351570 4.944244 5.068986 30 C 6.923842 2.342252 3.608209 4.795893 4.647096 31 C 5.599970 1.354613 4.065354 3.685075 3.637971 32 H 8.069580 6.888810 6.622564 4.774560 3.125379 33 H 6.765406 3.343799 4.897609 4.260411 2.133173 34 H 4.126957 4.781713 5.735806 0.974274 3.238936 35 H 2.848865 2.275513 6.230794 3.357466 4.114776 36 H 2.453893 7.229376 10.618139 6.047848 6.865084 37 H 4.432346 8.683954 11.343061 6.555789 7.251166 38 H 6.777324 10.756405 12.649790 7.952110 8.740904 39 H 7.114982 9.724768 9.753961 5.780304 7.444252 40 H 4.914958 7.361381 7.989380 3.627605 5.630237 41 H 6.571661 4.511202 2.587079 2.247775 3.718925 42 H 8.877738 4.500886 2.596537 5.987671 6.030877 43 H 7.363196 2.555098 4.506536 5.765311 5.380544 44 H 4.130776 2.333240 6.146499 3.360561 2.075365 45 H 3.541983 3.867947 6.737299 2.709366 2.045897 46 H 4.208331 4.652221 5.517046 2.616013 5.170126 47 H 3.467266 4.384591 6.609519 3.938462 5.954737 48 H 4.613225 3.474679 4.914451 3.348210 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473369 6.432111 0.000000 9 N 9.129203 11.227771 7.624285 0.000000 10 C 1.320055 1.359439 5.759795 9.917848 0.000000 11 C 2.203396 1.321520 5.650012 11.283986 2.088249 12 C 2.438260 3.602037 3.345533 9.962250 3.475049 13 C 3.300535 4.376043 2.955622 9.967326 4.273122 14 C 4.630541 5.868224 2.474320 10.036597 5.726834 15 C 5.748342 6.878743 3.182300 10.375241 6.761213 16 C 4.757157 6.436880 1.302955 8.885036 6.016031 17 C 6.083976 8.071757 2.305144 7.760270 7.402055 18 C 5.281112 7.384914 1.379649 6.862047 6.588194 19 C 8.206985 10.361431 6.482041 1.159860 9.080717 20 C 5.645812 7.873259 2.463316 5.387456 6.876706 21 C 6.530834 8.781838 3.726328 4.831209 7.723805 22 C 7.238217 9.493664 4.871028 3.508705 8.325491 23 C 7.162224 9.377757 5.079527 2.595296 8.155152 24 C 6.362656 8.529875 4.247541 3.509260 7.353325 25 C 5.553407 7.738663 2.868481 4.832016 6.673712 26 C 3.993038 4.275874 4.420607 11.308223 4.589694 27 C 4.333040 4.331939 5.187451 11.481918 4.665057 28 C 5.394789 4.861501 6.538510 12.796406 5.475896 29 C 6.088632 5.318854 7.208861 13.881454 6.153328 30 C 5.852521 5.269384 6.681948 13.747310 6.096143 31 C 4.873204 4.766496 5.351274 12.525974 5.363025 32 H 2.099298 2.151369 6.393815 9.638171 1.080838 33 H 3.231555 2.148748 6.124047 12.220253 3.147835 34 H 3.266695 5.016011 1.926173 8.129217 4.389528 35 H 5.106435 6.101026 3.316518 10.930722 6.141677 36 H 6.955730 8.969581 3.347922 7.718647 8.262946 37 H 6.896258 9.101454 4.065802 5.634875 8.114400 38 H 8.056684 10.295904 5.827848 3.491332 9.113983 39 H 6.623715 8.678102 4.887656 3.492274 7.492336 40 H 5.165568 7.236120 2.525482 5.645530 6.256406 41 H 4.125862 4.411703 4.937679 10.680909 4.472354 42 H 7.024659 6.025602 8.283567 14.883940 6.960990 43 H 6.651584 5.946650 7.440749 14.657059 6.869579 44 H 3.262684 3.968799 4.036918 10.875110 4.124943 45 H 2.522478 4.196084 2.737460 9.113457 3.756091 46 H 5.645155 6.910138 3.002200 9.651563 6.643133 47 H 6.656291 7.875469 3.486567 10.576397 7.732311 48 H 6.074652 6.861043 4.184818 11.331511 6.938797 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346061 1.553553 0.000000 14 C 4.760560 2.549272 1.563836 0.000000 15 C 5.839169 3.921329 2.560272 1.535517 0.000000 16 C 5.443037 2.968040 2.521210 1.506480 2.487521 17 C 7.220750 4.774874 4.810210 3.917145 4.683992 18 C 6.668278 4.355238 4.256208 3.668886 4.359691 19 C 10.330003 8.891777 8.888853 8.909354 9.277171 20 C 7.372346 5.318698 5.261166 4.931389 5.495135 21 C 8.340877 6.338557 6.491834 6.137527 6.787133 22 C 9.211707 7.410128 7.553872 7.333997 7.902579 23 C 9.215224 7.603530 7.587594 7.528084 7.942596 24 C 8.348223 6.779844 6.569644 6.589184 6.879301 25 C 7.384071 5.594674 5.322109 5.229815 5.568203 26 C 3.218319 2.512413 1.526217 2.538100 3.003513 27 C 3.605814 3.567766 2.533157 3.629264 3.682331 28 C 4.237427 4.702536 3.806447 4.778963 4.684978 29 C 4.539618 5.064386 4.351027 5.133807 5.126139 30 C 4.232416 4.383418 3.849073 4.427622 4.658822 31 C 3.575467 3.107889 2.562995 3.125092 3.625036 32 H 3.131900 4.461699 5.200895 6.636398 7.615735 33 H 1.080477 2.854904 3.538948 4.812990 5.838216 34 H 4.374860 2.655333 1.924543 2.488027 3.075807 35 H 4.872751 2.750055 2.166477 1.092111 2.154495 36 H 8.144693 5.732867 5.869228 4.953817 5.683909 37 H 8.578973 6.487856 6.781065 6.303466 7.067088 38 H 10.039326 8.262410 8.510237 8.263375 8.882980 39 H 8.601862 7.243110 6.914368 7.064436 7.216377 40 H 6.851722 5.129259 4.619242 4.608384 4.789537 41 H 3.912905 3.807868 2.725421 3.871174 3.833175 42 H 5.363105 6.108966 5.433881 6.185458 6.093999 43 H 4.887200 5.066493 4.698358 5.102197 5.371847 44 H 2.733681 1.090367 2.190347 2.807900 4.226828 45 H 3.309035 1.090314 2.180516 2.761911 4.198673 46 H 6.023453 4.220530 2.781797 2.169516 1.092033 47 H 6.795329 4.715383 3.510903 2.171526 1.092348 48 H 5.800461 4.242378 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613661 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716933 3.034776 2.503547 3.719584 1.400250 22 C 5.972915 4.411630 3.775461 2.453549 2.420880 23 C 6.316440 5.202716 4.266763 1.435435 2.792161 24 C 5.538485 4.939349 3.764799 2.453791 2.421013 25 C 4.155873 3.756633 2.486852 3.720107 1.399863 26 C 3.866641 6.243133 5.748590 10.258948 6.749643 27 C 4.882213 7.240927 6.555029 10.498498 7.364172 28 C 6.137885 8.534791 7.909065 11.834352 8.745692 29 C 6.585739 8.991416 8.551385 12.879872 9.539344 30 C 5.874188 8.214126 7.955368 12.694193 9.079974 31 C 4.527788 6.848303 6.598246 11.451447 7.747377 32 H 6.812180 8.021442 7.119160 8.896301 7.199106 33 H 5.697748 7.609037 7.193436 11.235066 8.049796 34 H 2.452974 4.195272 3.175511 7.072083 3.772357 35 H 2.120051 4.267312 4.329120 9.790054 5.699090 36 H 3.489708 1.079779 2.208781 6.611401 2.940069 37 H 4.822888 2.753569 2.729226 4.584742 2.161139 38 H 6.859515 5.077129 4.648612 2.675375 3.403673 39 H 6.179928 5.875686 4.633380 2.675760 3.403981 40 H 3.778663 4.023020 2.686509 4.593600 2.150938 41 H 4.904131 7.143523 6.283575 9.740587 6.905657 42 H 7.650927 10.059224 9.629227 13.898528 10.611244 43 H 6.517785 8.773198 8.654893 13.585943 9.854574 44 H 3.356318 5.095673 4.951258 9.788010 6.059514 45 H 2.579468 3.930858 3.509037 8.030016 4.423385 46 H 2.771818 4.805819 4.202427 8.590568 5.102898 47 H 2.697428 4.501065 4.416724 9.468510 5.611705 48 H 3.440356 5.716484 5.412510 10.249729 6.538512 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005928 9.042510 8.998187 7.904903 6.702718 27 C 8.678999 9.581279 9.337829 8.132045 7.056865 28 C 10.062197 10.964581 10.698348 9.472418 8.421651 29 C 10.818391 11.820462 11.681100 10.510632 9.378365 30 C 10.293836 11.396452 11.419679 10.343312 9.121420 31 C 8.937343 10.064394 10.147801 9.122068 7.867772 32 H 7.957360 8.391010 8.115268 7.366399 6.878091 33 H 9.046910 10.005291 10.067687 9.182984 8.135521 34 H 5.091749 5.978411 5.818378 4.709307 3.526908 35 H 6.793382 8.061472 8.385722 7.534694 6.162448 36 H 2.942639 4.261985 5.272404 5.281509 4.281308 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239170 9.026521 8.651135 7.392609 6.419268 42 H 11.896393 12.887319 12.719950 11.529836 10.419496 43 H 11.021437 12.176226 12.282807 11.252777 9.998145 44 H 6.996827 8.149179 8.469546 7.717646 6.493480 45 H 5.341695 6.429151 6.724714 6.024356 4.851609 46 H 6.461638 7.448793 7.319173 6.159508 4.928023 47 H 6.817034 7.974615 8.117507 7.145026 5.828652 48 H 7.844135 8.946279 8.938120 7.824730 6.542646 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559807 5.492801 6.270268 7.037671 7.091123 33 H 3.049841 3.543615 3.918411 3.899889 3.445997 34 H 3.196770 3.609147 4.993488 5.876985 5.634935 35 H 2.758456 4.040159 4.998694 5.055748 4.099514 36 H 7.296781 8.316120 9.604950 10.031209 9.209441 37 H 8.304596 9.118378 10.487199 11.129016 10.480131 38 H 10.013830 10.597412 11.981595 12.807347 12.337616 39 H 8.131970 8.174677 9.461997 10.593012 10.567315 40 H 5.898307 6.137662 7.480714 8.486322 8.320394 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752665 3.992904 4.928463 4.987724 4.059045 45 H 3.461357 4.469137 5.690059 6.121647 5.430985 46 H 3.332395 3.678426 4.770654 5.476093 5.248256 47 H 4.010171 4.743003 5.666720 5.989914 5.425467 48 H 2.668749 3.205892 3.956664 4.270889 3.875547 31 32 33 34 35 31 C 0.000000 32 H 6.399875 0.000000 33 H 2.983885 4.162719 0.000000 34 H 4.434773 5.025350 4.939862 0.000000 35 H 2.823871 7.125632 4.717942 3.490891 0.000000 36 H 7.845964 8.835525 8.537847 5.235504 5.212384 37 H 9.101474 8.415098 9.218518 5.622221 6.806278 38 H 10.990920 9.137480 10.837004 6.999129 8.928240 39 H 9.422542 7.414290 9.463201 4.995948 8.072188 40 H 7.124760 6.525143 7.563350 2.752383 5.623863 41 H 3.367021 5.154740 4.126618 3.169565 4.522648 42 H 3.386795 7.796101 4.661887 6.930400 6.063032 43 H 2.135603 7.883678 3.961807 6.556505 4.572214 44 H 2.821675 5.161010 2.696182 3.633695 2.562632 45 H 4.113854 4.605385 3.796698 2.539875 3.070308 46 H 4.258922 7.389845 6.180196 2.647843 3.061403 47 H 4.432642 8.586485 6.758209 3.889008 2.512478 48 H 3.076709 7.833356 5.640777 3.742864 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726906 2.457379 0.000000 39 H 6.291869 4.957346 4.303482 0.000000 40 H 4.747490 4.298106 4.956559 2.472106 0.000000 41 H 8.219259 8.790055 10.064965 7.332752 5.455364 42 H 11.095135 12.212085 13.878710 11.571448 9.507749 43 H 9.719466 11.124037 13.085625 11.529173 9.238638 44 H 5.985759 7.000188 8.945365 8.242354 6.075955 45 H 4.836371 5.447364 7.241150 6.598922 4.561333 46 H 5.816680 6.899126 8.475733 6.380760 4.040678 47 H 5.393036 7.007446 8.908436 7.556035 5.157838 48 H 6.714303 8.125844 9.936778 8.085763 5.700220 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475717 5.984675 4.538840 0.000000 45 H 4.538499 7.176813 6.087544 1.771950 0.000000 46 H 3.518050 6.435963 6.082680 4.762077 4.411336 47 H 4.911888 6.909360 6.005883 4.906860 4.853026 48 H 3.563917 5.172118 4.573727 4.424108 4.756264 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729729 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4761335823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4336773272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000003 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2407 74. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000055 0.000001899 0.000001220 2 9 0.000000423 0.000001840 0.000001247 3 9 -0.000001547 -0.000000521 -0.000000707 4 8 -0.000000488 -0.000000346 -0.000000323 5 7 0.000001634 -0.000000373 -0.000000004 6 7 0.000001577 -0.000001236 -0.000000386 7 7 0.000002112 -0.000001304 -0.000000460 8 7 -0.000000333 0.000000435 0.000000270 9 7 -0.000000097 -0.000003123 -0.000002060 10 6 0.000002079 -0.000001793 -0.000000576 11 6 0.000001754 -0.000000608 0.000000112 12 6 0.000001103 0.000000337 0.000000455 13 6 -0.000000093 0.000000447 0.000000255 14 6 -0.000000533 0.000001229 0.000000624 15 6 -0.000001695 0.000001358 0.000000465 16 6 -0.000000250 0.000001082 0.000000689 17 6 0.000000234 0.000001204 0.000000833 18 6 -0.000000003 0.000000483 0.000000173 19 6 0.000000033 -0.000002548 -0.000001394 20 6 -0.000000051 -0.000000293 -0.000000199 21 6 0.000000459 -0.000000398 -0.000000147 22 6 0.000000351 -0.000001038 -0.000000538 23 6 -0.000000077 -0.000001716 -0.000001189 24 6 -0.000000571 -0.000001668 -0.000001327 25 6 -0.000000586 -0.000000953 -0.000000749 26 6 -0.000000400 0.000000574 0.000000252 27 6 -0.000000867 -0.000000057 -0.000000250 28 6 -0.000001105 0.000000015 -0.000000167 29 6 -0.000000831 0.000000761 0.000000305 30 6 -0.000000308 0.000001337 0.000000780 31 6 -0.000000091 0.000001221 0.000000769 32 1 0.000002316 -0.000002426 -0.000001007 33 1 0.000001766 -0.000000006 0.000000404 34 1 -0.000000421 -0.000000346 -0.000000293 35 1 -0.000000267 0.000001824 0.000001069 36 1 0.000000426 0.000001460 0.000001026 37 1 0.000000919 0.000000104 0.000000297 38 1 0.000000880 -0.000001155 -0.000000483 39 1 -0.000000993 -0.000002232 -0.000001625 40 1 -0.000000984 -0.000000947 -0.000000798 41 1 -0.000001091 -0.000000594 -0.000000623 42 1 -0.000000988 0.000000816 0.000000277 43 1 -0.000000076 0.000001906 0.000001180 44 1 0.000001364 0.000000901 0.000000857 45 1 0.000001236 0.000000235 0.000000429 46 1 -0.000002034 0.000000790 0.000000042 47 1 -0.000002020 0.000001911 0.000000759 48 1 -0.000001921 0.000001509 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003123 RMS 0.000001078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000242 RMS 0.000000052 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 128 129 130 131 132 133 DE= -7.28D-11 DEPred=-6.91D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00039 0.00171 0.00257 0.00395 0.00567 Eigenvalues --- 0.00592 0.00859 0.00964 0.01455 0.01567 Eigenvalues --- 0.01631 0.01762 0.01899 0.01946 0.02037 Eigenvalues --- 0.02069 0.02092 0.02132 0.02190 0.02197 Eigenvalues --- 0.02227 0.02228 0.02244 0.02279 0.02332 Eigenvalues --- 0.02372 0.02436 0.02480 0.02678 0.02840 Eigenvalues --- 0.03013 0.03157 0.03688 0.04150 0.04409 Eigenvalues --- 0.04621 0.05064 0.05395 0.05503 0.05536 Eigenvalues --- 0.05625 0.05796 0.06592 0.07005 0.07365 Eigenvalues --- 0.08373 0.08641 0.09024 0.09306 0.11234 Eigenvalues --- 0.11806 0.12600 0.13370 0.14317 0.14705 Eigenvalues --- 0.14758 0.15182 0.15386 0.15766 0.15829 Eigenvalues --- 0.15899 0.15950 0.15985 0.16327 0.16570 Eigenvalues --- 0.16837 0.17401 0.18623 0.19119 0.20241 Eigenvalues --- 0.20537 0.21387 0.21518 0.22170 0.22360 Eigenvalues --- 0.22600 0.23296 0.23697 0.23889 0.24239 Eigenvalues --- 0.24783 0.24887 0.25407 0.26005 0.26733 Eigenvalues --- 0.28092 0.29029 0.30329 0.30857 0.31024 Eigenvalues --- 0.32314 0.33267 0.33632 0.34305 0.34476 Eigenvalues --- 0.34545 0.34964 0.35119 0.35268 0.35458 Eigenvalues --- 0.35524 0.35549 0.35581 0.35692 0.35841 Eigenvalues --- 0.36146 0.36203 0.36452 0.36608 0.37085 Eigenvalues --- 0.37770 0.38116 0.39145 0.39828 0.41357 Eigenvalues --- 0.42812 0.42915 0.44027 0.44958 0.45261 Eigenvalues --- 0.46066 0.46444 0.47081 0.47467 0.48128 Eigenvalues --- 0.48534 0.49157 0.50459 0.50871 0.51466 Eigenvalues --- 0.52996 0.53653 0.53920 0.54950 0.60110 Eigenvalues --- 0.61916 0.66516 1.26519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 133 132 131 130 129 RFO step: Lambda=-2.03748896D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.01680 0.03669 0.03061 0.04518 0.90431 Iteration 1 RMS(Cart)= 0.00009254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00001 0.00001 3.24657 R3 2.55985 0.00000 0.00000 -0.00001 -0.00001 2.55984 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 -0.00001 -0.00001 1.84110 R7 2.55559 0.00000 0.00000 -0.00001 -0.00001 2.55558 R8 2.54012 0.00000 0.00000 -0.00001 -0.00001 2.54011 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56897 R12 2.49731 0.00000 0.00000 0.00001 0.00001 2.49732 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93581 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 -0.00001 -0.00001 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 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 -0.00001 -0.00001 2.64608 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11300 0.00000 0.00000 -0.00001 -0.00001 2.11298 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 -0.00001 -0.00001 2.00892 A10 2.12277 0.00000 0.00000 0.00001 0.00001 2.12278 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 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 2.20986 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00001 0.00001 1.86030 A18 1.93134 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91789 A20 1.89709 0.00000 0.00000 0.00001 0.00001 1.89709 A21 1.91353 0.00000 0.00000 0.00001 0.00001 1.91354 A22 1.92945 0.00000 0.00000 -0.00002 -0.00002 1.92943 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00002 0.00002 1.92756 A27 1.94413 0.00000 0.00000 -0.00001 -0.00001 1.94412 A28 1.92663 0.00000 0.00000 -0.00002 -0.00002 1.92661 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00002 0.00002 1.91485 A31 1.90222 0.00000 0.00000 0.00001 0.00001 1.90223 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00001 0.00001 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 0.00000 -0.00001 -0.00001 2.14639 A41 2.15192 0.00000 0.00000 0.00001 0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11336 0.00000 0.00000 -0.00001 -0.00001 2.11335 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09285 0.00000 0.00000 0.00001 0.00001 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08787 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00001 0.00001 2.08885 A71 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 -0.00001 -0.00001 2.11827 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00002 -0.00002 3.14149 A85 3.14189 0.00000 0.00000 0.00002 0.00002 3.14191 D1 0.00026 0.00000 0.00000 0.00002 0.00002 0.00027 D2 3.12762 0.00000 0.00000 0.00002 0.00002 3.12764 D3 0.00807 0.00000 0.00000 -0.00001 -0.00001 0.00805 D4 -3.11310 0.00000 0.00000 -0.00002 -0.00002 -3.11312 D5 1.26448 0.00000 0.00000 -0.00003 -0.00004 1.26445 D6 -0.84895 0.00000 0.00000 -0.00003 -0.00003 -0.84898 D7 -2.94999 0.00000 0.00000 -0.00003 -0.00003 -2.95002 D8 0.00508 0.00000 0.00000 -0.00001 -0.00001 0.00507 D9 3.08667 0.00000 0.00000 -0.00006 -0.00006 3.08661 D10 -0.00608 0.00000 0.00000 0.00002 0.00002 -0.00606 D11 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D12 -3.08132 0.00000 0.00000 0.00007 0.00007 -3.08125 D13 0.06781 0.00000 0.00000 0.00006 0.00006 0.06787 D14 -1.58259 0.00000 0.00001 -0.00006 -0.00005 -1.58264 D15 2.55897 0.00000 0.00001 -0.00003 -0.00002 2.55895 D16 0.51527 0.00000 0.00001 -0.00004 -0.00003 0.51524 D17 1.48601 0.00000 0.00001 -0.00011 -0.00011 1.48591 D18 -0.65561 0.00000 0.00001 -0.00009 -0.00008 -0.65569 D19 -2.69931 0.00000 0.00001 -0.00010 -0.00009 -2.69940 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 0.00001 0.00001 -0.00084 D23 -3.13534 0.00000 0.00000 0.00001 0.00001 -3.13533 D24 0.00412 0.00000 0.00000 -0.00002 -0.00002 0.00410 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 -0.00001 -0.00001 -0.00854 D27 -3.13584 0.00000 0.00000 -0.00002 -0.00002 -3.13585 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00002 0.00002 -3.13628 D30 0.95273 0.00000 0.00000 -0.00003 -0.00003 0.95270 D31 3.07486 0.00000 0.00000 -0.00005 -0.00005 3.07481 D32 -1.09202 0.00000 0.00000 -0.00003 -0.00003 -1.09205 D33 3.07682 0.00000 0.00000 -0.00005 -0.00005 3.07677 D34 -1.08424 0.00000 0.00000 -0.00007 -0.00007 -1.08431 D35 1.03207 0.00000 0.00000 -0.00006 -0.00005 1.03202 D36 -1.11122 0.00000 0.00000 -0.00004 -0.00004 -1.11126 D37 1.01091 0.00000 0.00000 -0.00006 -0.00006 1.01085 D38 3.12722 0.00000 0.00000 -0.00005 -0.00004 3.12718 D39 -1.04233 0.00000 0.00000 -0.00001 -0.00001 -1.04234 D40 1.08946 0.00000 0.00000 -0.00001 -0.00001 1.08946 D41 -3.13060 0.00000 0.00000 -0.00002 -0.00001 -3.13061 D42 3.12830 0.00000 0.00000 -0.00001 -0.00001 3.12829 D43 -1.02310 0.00000 0.00000 -0.00001 -0.00001 -1.02310 D44 1.04003 0.00000 0.00000 -0.00002 -0.00002 1.04001 D45 1.02373 0.00000 0.00000 -0.00002 -0.00002 1.02371 D46 -3.12767 0.00000 0.00000 -0.00001 -0.00001 -3.12768 D47 -1.06454 0.00000 0.00000 -0.00002 -0.00002 -1.06456 D48 -0.02879 0.00000 0.00000 -0.00006 -0.00006 -0.02885 D49 -3.13849 0.00000 0.00000 -0.00003 -0.00003 -3.13853 D50 2.04345 0.00000 0.00000 -0.00005 -0.00004 2.04341 D51 -1.06626 0.00000 0.00000 -0.00002 -0.00002 -1.06627 D52 -2.13104 0.00000 0.00000 -0.00004 -0.00003 -2.13108 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04243 D54 1.00705 0.00000 0.00000 -0.00002 -0.00002 1.00704 D55 3.10352 0.00000 0.00000 -0.00002 -0.00002 3.10350 D56 -1.08916 0.00000 0.00000 -0.00002 -0.00002 -1.08919 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 -0.00001 0.96493 D59 3.05544 0.00000 0.00000 -0.00001 -0.00001 3.05543 D60 3.08502 0.00000 0.00000 -0.00002 -0.00002 3.08500 D61 -1.10170 0.00000 0.00000 -0.00002 -0.00002 -1.10172 D62 0.98880 0.00000 0.00000 -0.00002 -0.00003 0.98878 D63 2.36967 0.00000 0.00000 0.00002 0.00002 2.36969 D64 -0.78751 0.00000 0.00000 0.00002 0.00002 -0.78749 D65 -1.76458 0.00000 0.00000 0.00001 0.00001 -1.76457 D66 1.36143 0.00000 0.00000 0.00001 0.00002 1.36144 D67 0.30964 0.00000 0.00000 0.00003 0.00003 0.30967 D68 -2.84754 0.00000 0.00000 0.00003 0.00003 -2.84751 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13764 0.00000 0.00000 -0.00001 -0.00001 3.13762 D71 3.10445 0.00000 0.00000 0.00002 0.00002 3.10447 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 0.00001 0.00001 2.83197 D74 -0.30742 0.00000 0.00000 0.00001 0.00001 -0.30741 D75 -0.32082 0.00000 0.00000 0.00003 0.00004 -0.32079 D76 2.82299 0.00000 0.00000 0.00003 0.00003 2.82301 D77 3.13259 0.00000 0.00000 -0.00001 -0.00001 3.13258 D78 -0.02753 0.00000 0.00000 0.00002 0.00002 -0.02752 D79 -0.01120 0.00000 0.00000 -0.00001 -0.00001 -0.01121 D80 3.11186 0.00000 0.00000 0.00002 0.00002 3.11188 D81 -3.13624 0.00000 0.00000 -0.00001 -0.00001 -3.13625 D82 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00115 D83 0.00753 0.00000 0.00000 -0.00002 -0.00002 0.00751 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00002 0.00002 0.00730 D86 3.13921 0.00000 0.00000 0.00003 0.00003 3.13924 D87 -3.11603 0.00000 0.00000 -0.00001 -0.00001 -3.11604 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 -0.00001 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 -0.00002 -0.00002 0.00038 D91 0.00602 0.00000 0.00000 -0.00001 -0.00001 0.00601 D92 -3.13155 0.00000 0.00000 -0.00002 -0.00002 -3.13157 D93 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D94 0.00318 0.00000 0.00000 0.00001 0.00000 0.00319 D95 -0.00401 0.00000 0.00000 -0.00001 -0.00001 -0.00402 D96 3.14075 0.00000 0.00000 0.00001 0.00001 3.14076 D97 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00001 0.00000 3.13841 D100 0.00335 0.00000 0.00000 -0.00002 -0.00002 0.00333 D101 -3.10966 0.00000 0.00000 0.00001 0.00001 -3.10965 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 -0.00002 -0.00002 0.00174 D104 3.13862 0.00000 0.00000 -0.00002 -0.00002 3.13860 D105 -0.02214 0.00000 0.00000 -0.00001 -0.00001 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00001 3.10873 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00003 0.00003 -0.00191 D109 3.13917 0.00000 0.00000 -0.00001 -0.00001 3.13916 D110 -0.00044 0.00000 0.00000 -0.00001 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 -0.00001 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00002 0.00002 -3.14040 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00002 0.00002 -0.00081 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14036 0.00000 0.00000 0.00001 0.00001 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 -0.00002 -0.00002 0.00070 D123 -0.00873 0.00000 0.00000 0.00001 0.00001 -0.00873 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 0.000493 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-3.072828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927673 6.677270 2 9 0 -2.007002 10.812336 2.835624 3 9 0 2.412158 9.469486 0.000004 4 8 0 1.072912 8.393385 4.471264 5 7 0 1.117216 11.169687 5.084447 6 7 0 2.151753 10.906521 5.914711 7 7 0 2.699639 12.550769 4.462288 8 7 0 -0.511404 7.358165 6.486202 9 7 0 3.789843 4.281983 11.978599 10 6 0 3.071519 11.759251 5.503099 11 6 0 1.464013 12.145278 4.227277 12 6 0 -0.104930 10.396137 5.145343 13 6 0 -0.064529 9.169016 4.193452 14 6 0 -1.365253 8.319461 4.372167 15 6 0 -1.373846 7.104288 3.433503 16 6 0 -1.499418 7.859302 5.800359 17 6 0 -2.209246 7.235647 8.040549 18 6 0 -0.890939 7.007080 7.765313 19 6 0 2.997904 4.744321 11.268423 20 6 0 0.109706 6.428969 8.681372 21 6 0 -0.108372 6.398458 10.064196 22 6 0 0.832854 5.843627 10.916339 23 6 0 2.017555 5.316217 10.389599 24 6 0 2.251327 5.348956 9.010514 25 6 0 1.300623 5.902592 8.167316 26 6 0 0.062465 9.652380 2.751385 27 6 0 1.188021 9.325469 1.997200 28 6 0 1.313337 9.799698 0.701639 29 6 0 0.353027 10.600271 0.105841 30 6 0 -0.775536 10.932576 0.846867 31 6 0 -0.899236 10.457749 2.141298 32 1 0 4.042620 11.816556 5.974153 33 1 0 0.794513 12.524695 3.468831 34 1 0 0.904517 7.946411 5.320416 35 1 0 -2.219841 8.957078 4.135880 36 1 0 -2.757746 7.022051 8.945784 37 1 0 -1.011564 6.825552 10.485805 38 1 0 0.658257 5.825455 11.985892 39 1 0 3.170045 4.940466 8.605411 40 1 0 1.475440 5.924249 7.098161 41 1 0 1.961325 8.705447 2.430221 42 1 0 0.485550 10.953816 -0.909385 43 1 0 -1.558846 11.555848 0.432523 44 1 0 -0.946241 11.045175 4.900716 45 1 0 -0.210349 10.061444 6.177650 46 1 0 -0.494683 6.482344 3.614590 47 1 0 -2.270459 6.502942 3.599913 48 1 0 -1.365151 7.426727 2.389939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904238 0.000000 3 F 8.727992 5.419682 0.000000 4 O 4.649116 4.244115 4.789962 0.000000 5 N 5.471828 3.865960 5.515353 2.843556 0.000000 6 N 5.993548 5.175412 6.092343 3.092457 1.352353 7 N 7.660569 5.274529 5.430370 4.464321 2.190555 8 N 2.553181 5.243551 7.421297 2.764365 4.375503 9 N 9.348846 12.642900 13.126117 8.980280 10.105085 10 C 7.268907 5.814074 5.996819 4.048231 2.083784 11 C 6.607181 3.970060 5.092020 3.780104 1.344167 12 C 4.096408 3.020911 5.802493 2.419237 1.447664 13 C 4.035556 2.883990 4.879474 1.404477 2.488590 14 C 2.848908 2.997871 5.891281 2.441297 3.846270 15 C 3.717709 3.808932 5.631776 2.953869 5.045640 16 C 1.733256 4.215176 7.178943 2.944252 4.279948 17 C 1.718012 6.318612 9.539275 4.985250 5.939744 18 C 2.539611 6.326721 8.790558 4.077905 5.342942 19 C 8.191599 11.531782 12.233051 7.951266 9.113938 20 C 3.986073 7.607045 9.482203 4.744650 6.035508 21 C 4.704290 8.679825 10.819993 6.054425 7.004612 22 C 6.078606 9.902061 11.610659 6.935264 7.903084 23 C 6.760612 10.171869 11.195938 6.737062 7.950997 24 C 6.292524 9.279610 9.909284 5.591243 7.112041 25 C 4.975504 7.966989 8.981271 4.462813 6.105736 26 C 5.265218 2.373876 3.622789 2.358825 2.976223 27 C 6.429392 3.622416 2.346923 2.646322 3.596839 28 C 7.599765 4.074798 1.344894 4.030582 4.596123 29 C 7.843582 3.614751 2.351573 4.944239 5.068998 30 C 6.923857 2.342247 3.608213 4.795884 4.647130 31 C 5.599983 1.354609 4.065358 3.685065 3.638003 32 H 8.069480 6.888886 6.622507 4.774509 3.125381 33 H 6.765449 3.343892 4.897330 4.260293 2.133167 34 H 4.126907 4.781701 5.735810 0.974270 3.238894 35 H 2.848856 2.275510 6.230846 3.357447 4.114775 36 H 2.453897 7.229379 10.618136 6.047795 6.864993 37 H 4.432308 8.683929 11.343028 6.555749 7.251061 38 H 6.777302 10.756393 12.649768 7.952096 8.740789 39 H 7.114997 9.724768 9.753945 5.780293 7.444091 40 H 4.914981 7.361387 7.989367 3.627569 5.630097 41 H 6.571668 4.511202 2.587076 2.247780 3.718860 42 H 8.877758 4.500880 2.596544 5.987669 6.030890 43 H 7.363224 2.555102 4.506535 5.765306 5.380598 44 H 4.130839 2.333245 6.146431 3.360565 2.075359 45 H 3.541929 3.867937 6.737304 2.709416 2.045904 46 H 4.208341 4.652174 5.517061 2.615974 5.170095 47 H 3.467264 4.384566 6.609586 3.938421 5.954721 48 H 4.613216 3.474616 4.914542 3.348208 5.237584 6 7 8 9 10 6 N 0.000000 7 N 2.261252 0.000000 8 N 4.473236 6.431964 0.000000 9 N 9.128997 11.227480 7.624307 0.000000 10 C 1.320054 1.359442 5.759635 9.917542 0.000000 11 C 2.203392 1.321524 5.649908 11.283789 2.088257 12 C 2.438245 3.602029 3.345504 9.962205 3.475040 13 C 3.300539 4.375974 2.955602 9.967336 4.273089 14 C 4.630514 5.868172 2.474327 10.036636 5.726790 15 C 5.748323 6.878650 3.182331 10.375344 6.761153 16 C 4.757065 6.436798 1.302954 8.885052 6.015932 17 C 6.083816 8.071656 2.305141 7.760248 7.401900 18 C 5.280942 7.384762 1.379649 6.862045 6.588006 19 C 8.206760 10.361132 6.482057 1.159860 9.080398 20 C 5.645604 7.873046 2.463322 5.387455 6.876457 21 C 6.530622 8.781642 3.726327 4.831200 7.723562 22 C 7.238002 9.493440 4.871033 3.508691 8.325227 23 C 7.161992 9.377472 5.079536 2.595298 8.154840 24 C 6.362425 8.529564 4.247559 3.509273 7.352997 25 C 5.553193 7.738393 2.868498 4.832026 6.673423 26 C 3.993073 4.275808 4.420589 11.308228 4.589690 27 C 4.333059 4.331767 5.187433 11.481923 4.664997 28 C 5.394823 4.861348 6.538496 12.796410 5.475863 29 C 6.088692 5.318802 7.208849 13.881458 6.153359 30 C 5.852584 5.269407 6.681937 13.747310 6.096206 31 C 4.873251 4.766511 5.351264 12.525975 5.363069 32 H 2.099304 2.151372 6.393636 9.637794 1.080839 33 H 3.231550 2.148753 6.123968 12.220085 3.147842 34 H 3.266655 5.015870 1.926116 8.129240 4.389422 35 H 5.106408 6.101020 3.316518 10.930740 6.141658 36 H 6.955551 8.969476 3.347920 7.718605 8.262776 37 H 6.896070 9.101313 4.065792 5.634864 8.114205 38 H 8.056488 10.295713 5.827855 3.491302 9.113746 39 H 6.623488 8.677756 4.887676 3.492299 7.491987 40 H 5.165365 7.235832 2.525502 5.645545 6.256113 41 H 4.125853 4.411451 4.937665 10.680919 4.472229 42 H 7.024725 6.025556 8.283558 14.883946 6.961029 43 H 6.651658 5.946728 7.440747 14.657062 6.869673 44 H 3.262664 3.968813 4.036941 10.875095 4.124945 45 H 2.522462 4.196098 2.737437 9.113437 3.756092 46 H 5.645132 6.909997 3.002249 9.651705 6.643042 47 H 6.656257 7.875391 3.486595 10.576498 7.732247 48 H 6.074669 6.860974 4.184848 11.331628 6.938774 11 12 13 14 15 11 C 0.000000 12 C 2.522681 0.000000 13 C 3.346000 1.553561 0.000000 14 C 4.760527 2.549274 1.563831 0.000000 15 C 5.839101 3.921328 2.560261 1.535515 0.000000 16 C 5.442986 2.968025 2.521191 1.506479 2.487533 17 C 7.220689 4.774836 4.810185 3.917143 4.684018 18 C 6.668176 4.355199 4.256185 3.668890 4.359727 19 C 10.329798 8.891721 8.888849 8.909383 9.277263 20 C 7.372197 5.318645 5.261144 4.931401 5.495189 21 C 8.340741 6.338498 6.491806 6.137524 6.787172 22 C 9.211553 7.410073 7.553854 7.334004 7.902633 23 C 9.215025 7.603469 7.587580 7.528104 7.942673 24 C 8.348006 6.779788 6.569637 6.589220 6.879398 25 C 7.383883 5.594626 5.322101 5.229848 5.568289 26 C 3.218250 2.512416 1.526213 2.538107 3.003506 27 C 3.605653 3.567752 2.533156 3.629287 3.682359 28 C 4.237283 4.702523 3.806447 4.778988 4.685005 29 C 4.539556 5.064383 4.351024 5.133821 5.126142 30 C 4.232421 4.383420 3.849065 4.427626 4.658804 31 C 3.575472 3.107894 2.562987 3.125096 3.625017 32 H 3.131909 4.461691 5.200869 6.636349 7.615673 33 H 1.080475 2.854900 3.538872 4.812962 5.838137 34 H 4.374754 2.655332 1.924542 2.488011 3.075801 35 H 4.872756 2.750046 2.166472 1.092112 2.154500 36 H 8.144630 5.732821 5.869202 4.953815 5.683940 37 H 8.578878 6.487804 6.781033 6.303446 7.067100 38 H 10.039198 8.262366 8.510225 8.263381 8.883029 39 H 8.601623 7.243057 6.914368 7.064481 7.216488 40 H 6.851519 5.129215 4.619238 4.608430 4.789639 41 H 3.912692 3.807850 2.725429 3.871209 3.833230 42 H 5.363046 6.108961 5.433880 6.185474 6.094005 43 H 4.887255 5.066505 4.698355 5.102203 5.371825 44 H 2.733692 1.090366 2.190345 2.807927 4.226837 45 H 3.309049 1.090316 2.180535 2.761898 4.198671 46 H 6.023345 4.220531 2.781784 2.169519 1.092032 47 H 6.795279 4.715383 3.510893 2.171523 1.092348 48 H 5.800405 4.242382 2.824863 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226561 1.365991 0.000000 19 C 7.734903 6.613644 5.702189 0.000000 20 C 3.596577 2.537503 1.474675 4.227595 0.000000 21 C 4.716925 3.034749 2.503537 3.719581 1.400247 22 C 5.972913 4.411605 3.775454 2.453544 2.420877 23 C 6.316446 5.202700 4.266759 1.435438 2.792157 24 C 5.538503 4.939347 3.764803 2.453796 2.421013 25 C 4.155891 3.756633 2.486855 3.720110 1.399861 26 C 3.866633 6.243119 5.748571 10.258937 6.749619 27 C 4.882211 7.240914 6.555007 10.498484 7.364144 28 C 6.137888 8.534785 7.909048 11.834337 8.745667 29 C 6.585742 8.991414 8.551373 12.879859 9.539324 30 C 5.874189 8.214126 7.955358 12.694179 9.079956 31 C 4.527788 6.848301 6.598236 11.451435 7.747360 32 H 6.812066 8.021256 7.118941 8.895911 7.198815 33 H 5.697722 7.609022 7.193371 11.234892 8.049685 34 H 2.452924 4.195215 3.175457 7.072088 3.772318 35 H 2.120050 4.267304 4.329117 9.790064 5.699090 36 H 3.489710 1.079780 2.208778 6.611370 2.940058 37 H 4.822867 2.753524 2.729209 4.584741 2.161135 38 H 6.859512 5.077100 4.648606 2.675362 3.403673 39 H 6.179952 5.875687 4.633384 2.675769 3.403981 40 H 3.778691 4.023031 2.686516 4.593605 2.150937 41 H 4.904133 7.143511 6.283555 9.740576 6.905630 42 H 7.650933 10.059226 9.629218 13.898516 10.611226 43 H 6.517795 8.773210 8.654895 13.585934 9.854566 44 H 3.356360 5.095708 4.951281 9.787989 6.059517 45 H 2.579433 3.930790 3.508991 8.029985 4.423340 46 H 2.771839 4.805862 4.202484 8.590696 5.102981 47 H 2.697440 4.501095 4.416762 9.468603 5.611763 48 H 3.440365 5.716503 5.412543 10.249831 6.538567 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407633 1.399690 0.000000 24 C 2.789244 2.426713 1.399141 0.000000 25 C 2.414395 2.789159 2.407564 1.386122 0.000000 26 C 8.005898 9.042487 8.998167 7.904890 6.702705 27 C 8.678966 9.581252 9.337803 8.132026 7.056847 28 C 10.062165 10.964555 10.698322 9.472399 8.421635 29 C 10.818362 11.820438 11.681077 10.510616 9.378353 30 C 10.293808 11.396428 11.419657 10.343299 9.121411 31 C 8.937316 10.064372 10.147782 9.122058 7.867765 32 H 7.957071 8.390690 8.114891 7.366008 6.877752 33 H 9.046813 10.005175 10.067523 9.182799 8.135365 34 H 5.091714 5.978393 5.818366 4.709299 3.526887 35 H 6.793362 8.061461 8.385725 7.534716 6.162469 36 H 2.942600 4.261946 5.272378 5.281501 4.281304 37 H 1.084398 2.133405 3.385692 3.873407 3.401979 38 H 2.146850 1.083863 2.157583 3.408489 3.872997 39 H 3.873218 3.408599 2.157023 1.083981 2.147639 40 H 3.395688 3.872712 3.390745 2.142441 1.083569 41 H 8.239139 9.026497 8.651111 7.392590 6.419250 42 H 11.896366 12.887296 12.719929 11.529823 10.419487 43 H 11.021419 12.176210 12.282793 11.252771 9.998145 44 H 6.996823 8.149172 8.469526 7.717629 6.493476 45 H 5.341639 6.429108 6.724674 6.024327 4.851583 46 H 6.461710 7.448883 7.319285 6.159638 4.928139 47 H 6.817074 7.974668 8.117586 7.145127 5.828741 48 H 7.844173 8.946336 8.938205 7.824836 6.542739 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405793 1.385308 0.000000 29 C 2.825212 2.428904 1.384951 0.000000 30 C 2.443017 2.785967 2.380734 1.390396 0.000000 31 C 1.394881 2.378962 2.720502 2.394068 1.384310 32 H 5.559814 5.492759 6.270255 7.037722 7.091199 33 H 3.049725 3.543388 3.918180 3.899746 3.445953 34 H 3.196765 3.609146 4.993487 5.876981 5.634927 35 H 2.758476 4.040196 4.998736 5.055783 4.099538 36 H 7.296766 8.316106 9.604945 10.031209 9.209441 37 H 8.304562 9.118342 10.487165 11.128983 10.480099 38 H 10.013813 10.597391 11.981573 12.807328 12.337598 39 H 8.131962 8.174663 9.461982 10.593001 10.567307 40 H 5.898299 6.137647 7.480701 8.486315 8.320391 41 H 2.146042 1.081635 2.145989 3.402899 3.867495 42 H 3.908193 3.404882 2.147701 1.083162 2.162224 43 H 3.410126 3.868861 3.377266 2.162200 1.083386 44 H 2.752634 3.992852 4.928403 4.987671 4.059003 45 H 3.461366 4.469145 5.690064 6.121649 5.430981 46 H 3.332366 3.678423 4.770645 5.476062 5.248212 47 H 4.010174 4.743040 5.666762 5.989935 5.425469 48 H 2.668757 3.205956 3.956722 4.270905 3.875525 31 32 33 34 35 31 C 0.000000 32 H 6.399928 0.000000 33 H 2.983856 4.162727 0.000000 34 H 4.434764 5.025245 4.939753 0.000000 35 H 2.823892 7.125608 4.717964 3.490872 0.000000 36 H 7.845960 8.835318 8.537836 5.235447 5.212374 37 H 9.101443 8.414862 9.218464 5.622183 6.806239 38 H 10.990903 9.137188 10.836914 6.999119 8.928225 39 H 9.422537 7.413873 9.462988 4.995950 8.072221 40 H 7.124760 6.524806 7.563174 2.752358 5.623902 41 H 3.367023 5.154633 4.126356 3.169575 4.522691 42 H 3.386796 7.796163 4.661748 6.930400 6.063069 43 H 2.135608 7.883785 3.961834 6.556500 4.572239 44 H 2.821642 5.161011 2.696201 3.633702 2.562651 45 H 4.113849 4.605386 3.796716 2.539910 3.070262 46 H 4.258884 7.389754 6.180071 2.647847 3.061408 47 H 4.432641 8.586412 6.758162 3.888986 2.512490 48 H 3.076686 7.833338 5.640695 3.742882 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336542 0.000000 38 H 4.726857 2.457388 0.000000 39 H 6.291864 4.957347 4.303480 0.000000 40 H 4.747499 4.298101 4.956557 2.472107 0.000000 41 H 8.219246 8.790023 10.064948 7.332738 5.455347 42 H 11.095138 12.212055 13.878692 11.571440 9.507746 43 H 9.719479 11.124015 13.085614 11.529171 9.238644 44 H 5.985787 7.000193 8.945368 8.242333 6.075952 45 H 4.836290 5.447306 7.241115 6.598902 4.561317 46 H 5.816732 6.899171 8.475817 6.380902 4.040808 47 H 5.393075 7.007454 8.908480 7.556152 5.157944 48 H 6.714327 8.125853 9.936829 8.085888 5.700330 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950474 2.518475 0.000000 44 H 4.475669 5.984618 4.538813 0.000000 45 H 4.538515 7.176815 6.087542 1.771955 0.000000 46 H 3.518080 6.435935 6.082634 4.762085 4.411358 47 H 4.911945 6.909387 6.005882 4.906886 4.853012 48 H 3.564013 5.172136 4.573690 4.424100 4.756265 46 47 48 46 H 0.000000 47 H 1.775957 0.000000 48 H 1.774639 1.771157 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319130 0.0729742 0.0655474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4858202398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4433636754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000095 -0.000015 0.000018 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3662 3555. 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 3042 2472. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000840 0.000002137 0.000003518 2 9 -0.000002054 0.000002703 0.000003323 3 9 -0.000002582 -0.000000784 -0.000000087 4 8 0.000004295 0.000004291 -0.000003809 5 7 -0.000002443 -0.000003859 0.000004493 6 7 0.000005736 -0.000004079 0.000001564 7 7 0.000000356 0.000000347 0.000001806 8 7 0.000000403 -0.000000035 0.000000855 9 7 0.000000815 -0.000002704 -0.000002111 10 6 -0.000000266 0.000000576 -0.000004733 11 6 0.000009504 0.000001287 -0.000001839 12 6 0.000000278 -0.000000833 -0.000002755 13 6 0.000001305 -0.000001123 0.000003863 14 6 -0.000000189 0.000003572 -0.000000833 15 6 -0.000004495 0.000000174 0.000000887 16 6 -0.000003230 -0.000001508 0.000001424 17 6 -0.000003092 0.000001493 0.000000152 18 6 0.000000436 0.000002069 -0.000001038 19 6 -0.000002101 -0.000002997 -0.000002593 20 6 -0.000000718 -0.000000326 -0.000001816 21 6 -0.000000814 -0.000002454 0.000003025 22 6 -0.000000563 0.000000054 0.000000023 23 6 0.000001656 -0.000002645 0.000002174 24 6 -0.000002272 -0.000002202 -0.000003722 25 6 0.000002755 0.000000046 -0.000001784 26 6 0.000001206 0.000001555 -0.000000213 27 6 -0.000000920 -0.000000248 -0.000001085 28 6 -0.000002748 0.000001469 -0.000001188 29 6 0.000000451 0.000000928 0.000001753 30 6 0.000001660 0.000001765 -0.000001703 31 6 -0.000000301 -0.000000285 -0.000002125 32 1 0.000001410 -0.000002723 -0.000001231 33 1 0.000001786 0.000000470 -0.000000446 34 1 -0.000000850 -0.000002150 0.000003195 35 1 -0.000000762 0.000000550 0.000001071 36 1 0.000000211 0.000001145 0.000000216 37 1 0.000002241 0.000000254 0.000000793 38 1 0.000000987 -0.000000316 -0.000001226 39 1 -0.000000718 -0.000001895 -0.000001699 40 1 -0.000001265 -0.000001326 -0.000000744 41 1 -0.000001689 -0.000000840 0.000000015 42 1 -0.000000842 0.000000118 0.000000950 43 1 -0.000000558 0.000001669 0.000002015 44 1 -0.000000123 0.000000857 0.000001678 45 1 0.000002303 0.000001002 -0.000001720 46 1 -0.000001356 0.000001116 0.000000330 47 1 -0.000002114 0.000001877 0.000000639 48 1 -0.000001574 0.000001807 0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009504 RMS 0.000002107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005773 RMS 0.000001280 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 DE= 1.21D-09 DEPred=-3.07D-11 R=-3.93D+01 Trust test=-3.93D+01 RLast= 3.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00205 0.00240 0.00311 0.00364 0.00529 Eigenvalues --- 0.00543 0.00833 0.00895 0.01245 0.01507 Eigenvalues --- 0.01583 0.01837 0.01906 0.01969 0.02037 Eigenvalues --- 0.02064 0.02105 0.02110 0.02144 0.02187 Eigenvalues --- 0.02201 0.02226 0.02245 0.02250 0.02321 Eigenvalues --- 0.02383 0.02395 0.02400 0.02571 0.02599 Eigenvalues --- 0.02760 0.03119 0.03659 0.04255 0.04463 Eigenvalues --- 0.04833 0.05118 0.05401 0.05503 0.05602 Eigenvalues --- 0.05712 0.05865 0.06175 0.06641 0.07172 Eigenvalues --- 0.07933 0.08707 0.08992 0.09245 0.11275 Eigenvalues --- 0.11904 0.12761 0.13950 0.14387 0.14546 Eigenvalues --- 0.14932 0.15255 0.15529 0.15749 0.15867 Eigenvalues --- 0.15928 0.15959 0.15993 0.16469 0.16513 Eigenvalues --- 0.17038 0.17742 0.18987 0.19374 0.20150 Eigenvalues --- 0.21331 0.21837 0.22042 0.22261 0.22438 Eigenvalues --- 0.22852 0.23257 0.23505 0.24007 0.24437 Eigenvalues --- 0.24721 0.24794 0.25397 0.26085 0.27118 Eigenvalues --- 0.28072 0.29155 0.29330 0.30760 0.31614 Eigenvalues --- 0.32072 0.33239 0.34038 0.34367 0.34414 Eigenvalues --- 0.34497 0.34826 0.34939 0.35033 0.35472 Eigenvalues --- 0.35524 0.35576 0.35591 0.35613 0.35740 Eigenvalues --- 0.35812 0.35953 0.36296 0.36656 0.36976 Eigenvalues --- 0.37694 0.37981 0.39254 0.40008 0.41314 Eigenvalues --- 0.42572 0.43020 0.43737 0.44438 0.44981 Eigenvalues --- 0.45581 0.46196 0.46854 0.47157 0.47974 Eigenvalues --- 0.48478 0.48679 0.48942 0.49930 0.50770 Eigenvalues --- 0.51370 0.53593 0.54169 0.54977 0.60003 Eigenvalues --- 0.62071 0.65796 1.26764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 134 133 132 131 130 RFO step: Lambda=-8.66656346D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02220 0.86613 0.24469 0.03990 -0.17292 Iteration 1 RMS(Cart)= 0.00007401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 -0.00001 0.00000 -0.00001 3.24657 R3 2.55984 0.00000 0.00001 0.00000 0.00001 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84110 0.00000 0.00001 0.00000 0.00001 1.84111 R7 2.55558 0.00000 0.00001 0.00000 0.00001 2.55559 R8 2.54011 0.00001 0.00001 0.00000 0.00001 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49732 0.00000 -0.00001 0.00000 -0.00001 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00001 0.00001 0.00000 0.00001 2.95522 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64608 0.00000 0.00001 0.00000 0.00001 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00001 0.00000 0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 -0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 -0.00001 1.86062 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11298 0.00000 0.00001 0.00000 0.00001 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00892 0.00000 0.00001 0.00000 0.00001 2.00893 A10 2.12278 0.00000 -0.00001 0.00000 -0.00001 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00001 0.00000 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 -0.00001 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86030 0.00000 -0.00001 0.00000 -0.00001 1.86029 A18 1.93133 0.00000 0.00001 0.00000 0.00001 1.93134 A19 1.91789 0.00000 -0.00001 0.00000 -0.00001 1.91788 A20 1.89709 0.00000 -0.00001 0.00000 -0.00001 1.89709 A21 1.91354 0.00000 -0.00001 0.00000 -0.00001 1.91353 A22 1.92943 0.00000 0.00002 0.00000 0.00002 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92756 0.00000 -0.00002 0.00000 -0.00002 1.92754 A27 1.94412 0.00000 0.00001 0.00000 0.00001 1.94413 A28 1.92661 0.00000 0.00002 0.00000 0.00002 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91485 0.00000 -0.00002 0.00000 -0.00002 1.91483 A31 1.90223 0.00000 -0.00001 0.00000 -0.00001 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 -0.00001 0.00000 -0.00001 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00001 0.00000 0.00001 2.14640 A41 2.15193 0.00000 -0.00001 0.00000 -0.00001 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99294 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 2.11336 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 -0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09286 0.00000 -0.00001 0.00000 -0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08787 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 -0.00001 0.00000 -0.00001 2.08884 A71 2.10129 0.00000 0.00001 0.00000 0.00001 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00001 0.00000 0.00001 2.11828 A80 2.08328 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00002 0.00000 0.00002 3.14150 A85 3.14191 0.00000 -0.00002 0.00000 -0.00002 3.14189 D1 0.00027 0.00000 -0.00002 0.00000 -0.00002 0.00026 D2 3.12764 0.00000 -0.00002 -0.00001 -0.00002 3.12761 D3 0.00805 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11312 0.00000 0.00002 0.00000 0.00002 -3.11310 D5 1.26445 0.00000 0.00003 -0.00001 0.00003 1.26447 D6 -0.84898 0.00000 0.00003 -0.00001 0.00002 -0.84896 D7 -2.95002 0.00000 0.00003 -0.00001 0.00002 -2.95000 D8 0.00507 0.00000 0.00001 0.00000 0.00001 0.00508 D9 3.08661 0.00000 0.00006 0.00000 0.00006 3.08667 D10 -0.00606 0.00000 -0.00002 0.00000 -0.00002 -0.00608 D11 -3.14013 0.00000 -0.00001 0.00000 -0.00001 -3.14014 D12 -3.08125 0.00000 -0.00007 0.00000 -0.00007 -3.08132 D13 0.06787 0.00000 -0.00006 0.00000 -0.00006 0.06781 D14 -1.58264 0.00000 0.00005 0.00000 0.00004 -1.58259 D15 2.55895 0.00000 0.00002 0.00000 0.00002 2.55897 D16 0.51524 0.00000 0.00003 0.00000 0.00003 0.51527 D17 1.48591 0.00000 0.00010 0.00000 0.00010 1.48601 D18 -0.65569 0.00000 0.00008 0.00000 0.00007 -0.65562 D19 -2.69940 0.00000 0.00009 0.00000 0.00008 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00084 0.00000 -0.00001 0.00000 -0.00001 -0.00085 D23 -3.13533 0.00000 -0.00001 0.00000 -0.00001 -3.13534 D24 0.00410 0.00000 0.00002 0.00000 0.00002 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00854 0.00000 0.00001 0.00000 0.00001 -0.00853 D27 -3.13585 0.00000 0.00002 0.00001 0.00002 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13628 0.00000 -0.00002 0.00000 -0.00002 -3.13630 D30 0.95270 0.00000 0.00002 -0.00001 0.00002 0.95272 D31 3.07481 0.00000 0.00004 0.00000 0.00004 3.07485 D32 -1.09205 0.00000 0.00002 0.00000 0.00002 -1.09203 D33 3.07677 0.00000 0.00005 -0.00001 0.00004 3.07680 D34 -1.08431 0.00000 0.00007 0.00000 0.00006 -1.08425 D35 1.03202 0.00000 0.00005 0.00000 0.00004 1.03206 D36 -1.11126 0.00000 0.00004 -0.00001 0.00003 -1.11123 D37 1.01085 0.00000 0.00006 -0.00001 0.00005 1.01090 D38 3.12718 0.00000 0.00004 0.00000 0.00003 3.12721 D39 -1.04234 0.00000 0.00001 0.00000 0.00001 -1.04233 D40 1.08946 0.00000 0.00001 -0.00001 0.00000 1.08946 D41 -3.13061 0.00000 0.00002 0.00000 0.00001 -3.13060 D42 3.12829 0.00000 0.00001 -0.00001 0.00001 3.12829 D43 -1.02310 0.00000 0.00001 -0.00001 0.00000 -1.02310 D44 1.04001 0.00000 0.00002 -0.00001 0.00001 1.04003 D45 1.02371 0.00000 0.00002 0.00000 0.00002 1.02373 D46 -3.12768 0.00000 0.00002 -0.00001 0.00001 -3.12767 D47 -1.06456 0.00000 0.00003 0.00000 0.00002 -1.06454 D48 -0.02885 0.00000 0.00005 0.00000 0.00006 -0.02879 D49 -3.13853 0.00000 0.00003 0.00000 0.00003 -3.13849 D50 2.04341 0.00000 0.00004 0.00000 0.00004 2.04345 D51 -1.06627 0.00000 0.00002 0.00000 0.00002 -1.06626 D52 -2.13108 0.00000 0.00003 0.00000 0.00003 -2.13104 D53 1.04243 0.00000 0.00001 0.00000 0.00001 1.04244 D54 1.00704 0.00000 0.00001 0.00001 0.00002 1.00706 D55 3.10350 0.00000 0.00002 0.00001 0.00002 3.10352 D56 -1.08919 0.00000 0.00002 0.00001 0.00003 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00001 0.96493 D59 3.05543 0.00000 0.00001 0.00000 0.00001 3.05544 D60 3.08500 0.00000 0.00001 0.00001 0.00002 3.08502 D61 -1.10172 0.00000 0.00002 0.00001 0.00002 -1.10170 D62 0.98878 0.00000 0.00002 0.00001 0.00003 0.98881 D63 2.36969 0.00000 -0.00002 0.00003 0.00001 2.36970 D64 -0.78749 0.00000 -0.00002 0.00002 0.00000 -0.78749 D65 -1.76457 0.00000 -0.00001 0.00003 0.00002 -1.76455 D66 1.36144 0.00000 -0.00001 0.00002 0.00001 1.36145 D67 0.30967 0.00000 -0.00003 0.00003 0.00000 0.30967 D68 -2.84751 0.00000 -0.00003 0.00002 -0.00001 -2.84752 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13762 0.00000 0.00001 0.00000 0.00001 3.13763 D71 3.10447 0.00000 -0.00002 0.00000 -0.00002 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 -0.00001 0.00001 0.00000 2.83197 D74 -0.30741 0.00000 0.00000 0.00001 0.00001 -0.30740 D75 -0.32079 0.00000 -0.00003 0.00001 -0.00002 -0.32081 D76 2.82301 0.00000 -0.00002 0.00001 -0.00002 2.82300 D77 3.13258 0.00000 0.00001 0.00000 0.00001 3.13259 D78 -0.02752 0.00000 -0.00002 0.00000 -0.00002 -0.02753 D79 -0.01121 0.00000 0.00001 0.00000 0.00001 -0.01120 D80 3.11188 0.00000 -0.00002 0.00000 -0.00002 3.11186 D81 -3.13625 0.00000 0.00001 0.00000 0.00001 -3.13624 D82 -0.00115 0.00000 -0.00001 0.00000 -0.00001 -0.00116 D83 0.00751 0.00000 0.00002 0.00000 0.00002 0.00753 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00730 0.00000 -0.00002 0.00000 -0.00002 0.00728 D86 3.13924 0.00000 -0.00003 0.00000 -0.00003 3.13921 D87 -3.11604 0.00000 0.00001 0.00000 0.00001 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00001 0.00000 0.00001 3.13797 D90 0.00038 0.00000 0.00002 0.00000 0.00002 0.00040 D91 0.00601 0.00000 0.00001 0.00000 0.00001 0.00602 D92 -3.13157 0.00000 0.00002 0.00000 0.00002 -3.13155 D93 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D94 0.00319 0.00000 0.00000 0.00000 -0.00001 0.00318 D95 -0.00402 0.00000 0.00001 0.00000 0.00001 -0.00401 D96 3.14076 0.00000 -0.00001 0.00000 -0.00001 3.14075 D97 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 -0.00001 0.00000 0.00000 3.13840 D100 0.00333 0.00000 0.00002 0.00000 0.00002 0.00335 D101 -3.10965 0.00000 -0.00001 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00174 0.00000 0.00002 0.00000 0.00002 0.00176 D104 3.13860 0.00000 0.00002 0.00000 0.00002 3.13862 D105 -0.02215 0.00000 0.00001 0.00000 0.00001 -0.02214 D106 3.10873 0.00000 -0.00001 0.00000 -0.00001 3.10872 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00191 0.00000 -0.00003 0.00000 -0.00003 -0.00194 D109 3.13916 0.00000 0.00001 0.00000 0.00001 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00001 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00001 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14040 0.00000 -0.00002 0.00000 -0.00002 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00081 0.00000 -0.00002 0.00000 -0.00002 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14035 0.00000 -0.00001 0.00000 -0.00001 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00070 0.00000 0.00002 0.00000 0.00002 0.00071 D123 -0.00873 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000399 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-1.177626D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992916 7.927689 6.677272 2 9 0 -2.006960 10.812363 2.835645 3 9 0 2.412105 9.469353 -0.000048 4 8 0 1.072977 8.393422 4.471287 5 7 0 1.117242 11.169743 5.084407 6 7 0 2.151834 10.906594 5.914615 7 7 0 2.699550 12.550980 4.462278 8 7 0 -0.511401 7.358188 6.486238 9 7 0 3.789833 4.281877 11.978544 10 6 0 3.071521 11.759418 5.503020 11 6 0 1.463951 12.145409 4.227279 12 6 0 -0.104882 10.396155 5.145335 13 6 0 -0.064481 9.169027 4.193467 14 6 0 -1.365212 8.319475 4.372189 15 6 0 -1.373809 7.104280 3.433551 16 6 0 -1.499407 7.859325 5.800383 17 6 0 -2.209276 7.235639 8.040551 18 6 0 -0.890960 7.007085 7.765336 19 6 0 2.997869 4.744225 11.268401 20 6 0 0.109674 6.428949 8.681393 21 6 0 -0.108404 6.398409 10.064219 22 6 0 0.832824 5.843565 10.916351 23 6 0 2.017517 5.316147 10.389600 24 6 0 2.251285 5.348909 9.010512 25 6 0 1.300594 5.902581 8.167326 26 6 0 0.062491 9.652372 2.751387 27 6 0 1.188018 9.325414 1.997181 28 6 0 1.313316 9.799620 0.701609 29 6 0 0.353022 10.600216 0.105823 30 6 0 -0.775520 10.932556 0.846863 31 6 0 -0.899211 10.457743 2.141301 32 1 0 4.042634 11.816757 5.974041 33 1 0 0.794402 12.524829 3.468876 34 1 0 0.904582 7.946443 5.320440 35 1 0 -2.219798 8.957085 4.135879 36 1 0 -2.757796 7.022014 8.945766 37 1 0 -1.011583 6.825513 10.485843 38 1 0 0.658234 5.825395 11.985905 39 1 0 3.170002 4.940424 8.605401 40 1 0 1.475410 5.924256 7.098172 41 1 0 1.961308 8.705373 2.430198 42 1 0 0.485537 10.953738 -0.909411 43 1 0 -1.558829 11.555838 0.432533 44 1 0 -0.946224 11.045169 4.900746 45 1 0 -0.210252 10.061463 6.177645 46 1 0 -0.494657 6.482329 3.614673 47 1 0 -2.270436 6.502954 3.599954 48 1 0 -1.365082 7.426698 2.389981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904238 0.000000 3 F 8.727978 5.419683 0.000000 4 O 4.649169 4.244127 4.789961 0.000000 5 N 5.471886 3.865914 5.515404 2.843560 0.000000 6 N 5.993661 5.175375 6.092343 3.092436 1.352358 7 N 7.660625 5.274462 5.430598 4.464427 2.190561 8 N 2.553182 5.243553 7.421308 2.764415 4.375563 9 N 9.348856 12.642889 13.126108 8.980257 10.105175 10 C 7.269004 5.814015 5.996915 4.048281 2.083785 11 C 6.607216 3.969997 5.092206 3.780186 1.344173 12 C 4.096449 3.020894 5.802513 2.419222 1.447666 13 C 4.035584 2.884000 4.879472 1.404478 2.488596 14 C 2.848917 2.997882 5.891248 2.441323 3.846279 15 C 3.717692 3.808970 5.631725 2.953903 5.045656 16 C 1.733256 4.215177 7.178936 2.944303 4.279993 17 C 1.718009 6.318618 9.539281 4.985309 5.939839 18 C 2.539608 6.326725 8.790574 4.077958 5.343031 19 C 8.191606 11.531781 12.233065 7.951264 9.114044 20 C 3.986074 7.607051 9.482229 4.744692 6.035613 21 C 4.704308 8.679850 10.820034 6.054472 7.004739 22 C 6.078622 9.902077 11.610695 6.935294 7.903204 23 C 6.760619 10.171875 11.195964 6.737077 7.951110 24 C 6.292516 9.279599 9.909294 5.591246 7.112134 25 C 4.975495 7.966975 8.981276 4.462825 6.105816 26 C 5.265228 2.373880 3.622785 2.358833 2.976222 27 C 6.429393 3.622419 2.346920 2.646326 3.596877 28 C 7.599757 4.074800 1.344893 4.030586 4.596150 29 C 7.843574 3.614754 2.351570 4.944244 5.068993 30 C 6.923853 2.342252 3.608209 4.795893 4.647105 31 C 5.599983 1.354613 4.065354 3.685075 3.637980 32 H 8.069594 6.888826 6.622588 4.774553 3.125379 33 H 6.765448 3.343823 4.897584 4.260394 2.133173 34 H 4.126964 4.781713 5.735807 0.974274 3.238919 35 H 2.848868 2.275514 6.230797 3.357467 4.114778 36 H 2.453893 7.229390 10.618142 6.047855 6.865105 37 H 4.432345 8.683967 11.343079 6.555808 7.251189 38 H 6.777323 10.756410 12.649805 7.952123 8.740904 39 H 7.114984 9.724746 9.753941 5.780278 7.444168 40 H 4.914961 7.361360 7.989358 3.627569 5.630156 41 H 6.571665 4.511202 2.587079 2.247774 3.718924 42 H 8.877746 4.500886 2.596537 5.987671 6.030884 43 H 7.363209 2.555098 4.506536 5.765312 5.380554 44 H 4.130821 2.333238 6.146491 3.360561 2.075366 45 H 3.542011 3.867942 6.737302 2.709372 2.045897 46 H 4.208311 4.652219 5.517045 2.616017 5.170125 47 H 3.467238 4.384586 6.609519 3.938465 5.954737 48 H 4.613210 3.474673 4.914450 3.348211 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473338 6.432084 0.000000 9 N 9.129137 11.227690 7.624286 0.000000 10 C 1.320055 1.359439 5.759763 9.917762 0.000000 11 C 2.203395 1.321520 5.649991 11.283925 2.088249 12 C 2.438259 3.602037 3.345522 9.962225 3.475048 13 C 3.300537 4.376040 2.955617 9.967317 4.273121 14 C 4.630537 5.868223 2.474322 10.036599 5.726831 15 C 5.748341 6.878740 3.182312 10.375262 6.761211 16 C 4.757148 6.436877 1.302954 8.885036 6.016023 17 C 6.083979 8.071769 2.305144 7.760271 7.402058 18 C 5.281092 7.384898 1.379649 6.862048 6.588172 19 C 8.206922 10.361357 6.482042 1.159860 9.080637 20 C 5.645775 7.873223 2.463316 5.387457 6.876663 21 C 6.530821 8.781826 3.726330 4.831210 7.723787 22 C 7.238191 9.493637 4.871030 3.508707 8.325457 23 C 7.162166 9.377693 5.079527 2.595296 8.155081 24 C 6.362572 8.529782 4.247540 3.509259 7.353224 25 C 5.553328 7.738582 2.868480 4.832015 6.673623 26 C 3.993049 4.275880 4.420604 11.308215 4.589705 27 C 4.333055 4.331940 5.187450 11.481913 4.665069 28 C 5.394806 4.861507 6.538510 12.796401 5.475914 29 C 6.088650 5.318869 7.208860 13.881447 6.153350 30 C 5.852537 5.269405 6.681946 13.747301 6.096164 31 C 4.873217 4.766513 5.351271 12.525965 5.363042 32 H 2.099299 2.151369 6.393780 9.638069 1.080838 33 H 3.231555 2.148748 6.124032 12.220201 3.147835 34 H 3.266676 5.015985 1.926171 8.129211 4.389503 35 H 5.106432 6.101032 3.316516 10.930720 6.141677 36 H 6.955738 8.969601 3.347922 7.718649 8.262955 37 H 6.896271 9.101473 4.065805 5.634876 8.114412 38 H 8.056672 10.295893 5.827850 3.491334 9.113966 39 H 6.623607 8.677981 4.887655 3.492272 7.492206 40 H 5.165466 7.236015 2.525479 5.645528 6.256293 41 H 4.125874 4.411694 4.937678 10.680905 4.472360 42 H 7.024678 6.025618 8.283567 14.883933 6.961013 43 H 6.651599 5.946675 7.440747 14.657049 6.869602 44 H 3.262682 3.968801 4.036915 10.875090 4.124943 45 H 2.522475 4.196084 2.737447 9.113436 3.756089 46 H 5.645155 6.910131 3.002215 9.651590 6.643129 47 H 6.656288 7.875467 3.486584 10.576427 7.732308 48 H 6.074654 6.861043 4.184828 11.331531 6.938798 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346057 1.553553 0.000000 14 C 4.760560 2.549272 1.563835 0.000000 15 C 5.839167 3.921329 2.560272 1.535517 0.000000 16 C 5.443038 2.968046 2.521212 1.506481 2.487520 17 C 7.220768 4.774894 4.810218 3.917145 4.683984 18 C 6.668270 4.355240 4.256209 3.668887 4.359696 19 C 10.329948 8.891755 8.888844 8.909356 9.277192 20 C 7.372321 5.318689 5.261163 4.931391 5.495146 21 C 8.340874 6.338565 6.491840 6.137530 6.787140 22 C 9.211691 7.410128 7.553875 7.334000 7.902590 23 C 9.215176 7.603510 7.587587 7.528086 7.942615 24 C 8.348151 6.779808 6.569627 6.589184 6.879326 25 C 7.384007 5.594640 5.322091 5.229815 5.568226 26 C 3.218320 2.512413 1.526217 2.538100 3.003511 27 C 3.605808 3.567766 2.533157 3.629264 3.682330 28 C 4.237424 4.702536 3.806447 4.778964 4.684977 29 C 4.539623 5.064385 4.351028 5.133808 5.126138 30 C 4.232429 4.383417 3.849073 4.427623 4.658820 31 C 3.575480 3.107889 2.562995 3.125093 3.625033 32 H 3.131900 4.461699 5.200896 6.636393 7.615733 33 H 1.080477 2.854905 3.538943 4.812994 5.838214 34 H 4.374838 2.655328 1.924543 2.488031 3.075817 35 H 4.872758 2.750053 2.166477 1.092111 2.154495 36 H 8.144719 5.732892 5.869238 4.953817 5.683898 37 H 8.578997 6.487882 6.781081 6.303471 7.067088 38 H 10.039324 8.262419 8.510245 8.263379 8.882989 39 H 8.601766 7.243060 6.914343 7.064435 7.216407 40 H 6.851635 5.129208 4.619212 4.608383 4.789567 41 H 3.912891 3.807868 2.725421 3.871174 3.833174 42 H 5.363110 6.108964 5.433882 6.185459 6.093998 43 H 4.887217 5.066492 4.698358 5.102198 5.371845 44 H 2.733684 1.090367 2.190348 2.807906 4.226830 45 H 3.309035 1.090314 2.180517 2.761907 4.198672 46 H 6.023447 4.220532 2.781798 2.169516 1.092033 47 H 6.795328 4.715384 3.510903 2.171526 1.092348 48 H 5.800459 4.242376 2.824860 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613662 5.702192 0.000000 20 C 3.596573 2.537510 1.474676 4.227597 0.000000 21 C 4.716934 3.034774 2.503547 3.719584 1.400250 22 C 5.972916 4.411629 3.775461 2.453550 2.420880 23 C 6.316441 5.202717 4.266764 1.435436 2.792161 24 C 5.538484 4.939350 3.764800 2.453792 2.421013 25 C 4.155872 3.756635 2.486853 3.720107 1.399863 26 C 3.866642 6.243139 5.748591 10.258941 6.749641 27 C 4.882214 7.240932 6.555030 10.498494 7.364172 28 C 6.137886 8.534795 7.909066 11.834349 8.745691 29 C 6.585741 8.991422 8.551387 12.879867 9.539344 30 C 5.874191 8.214134 7.955370 12.694185 9.079972 31 C 4.527791 6.848312 6.598248 11.451439 7.747375 32 H 6.812169 8.021440 7.119132 8.896206 7.199055 33 H 5.697755 7.609062 7.193435 11.235019 8.049778 34 H 2.452977 4.195278 3.175513 7.072078 3.772356 35 H 2.120051 4.267313 4.329119 9.790052 5.699089 36 H 3.489709 1.079779 2.208781 6.611402 2.940069 37 H 4.822891 2.753566 2.729226 4.584742 2.161139 38 H 6.859516 5.077127 4.648612 2.675375 3.403674 39 H 6.179927 5.875688 4.633381 2.675760 3.403981 40 H 3.778662 4.023024 2.686510 4.593600 2.150939 41 H 4.904131 7.143526 6.283576 9.740584 6.905657 42 H 7.650930 10.059230 9.629229 13.898523 10.611244 43 H 6.517788 8.773206 8.654895 13.585934 9.854572 44 H 3.356332 5.095704 4.951268 9.787992 6.059513 45 H 2.579469 3.930878 3.509039 8.029997 4.423377 46 H 2.771817 4.805809 4.202432 8.590594 5.102913 47 H 2.697428 4.501052 4.416731 9.468540 5.611722 48 H 3.440356 5.716478 5.412514 10.249748 6.538522 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005935 9.042514 8.998182 7.904888 6.702703 27 C 8.679008 9.581286 9.337826 8.132032 7.056851 28 C 10.062206 10.964588 10.698345 9.472406 8.421639 29 C 10.818399 11.820468 11.681096 10.510619 9.378352 30 C 10.293842 11.396455 11.419673 10.343298 9.121407 31 C 8.937349 10.064397 10.147795 9.122053 7.867758 32 H 7.957334 8.390967 8.115183 7.366284 6.877990 33 H 9.046913 10.005281 10.067648 9.182922 8.135467 34 H 5.091757 5.978417 5.818373 4.709291 3.526890 35 H 6.793382 8.061471 8.385720 7.534691 6.162444 36 H 2.942635 4.261983 5.272405 5.281512 4.281312 37 H 1.084397 2.133400 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390748 2.142440 1.083568 41 H 8.239180 9.026529 8.651133 7.392596 6.419254 42 H 11.896401 12.887324 12.719947 11.529823 10.419484 43 H 11.021443 12.176228 12.282801 11.252763 9.998132 44 H 6.996841 8.149185 8.469532 7.717617 6.493454 45 H 5.341704 6.429153 6.724697 6.024323 4.851575 46 H 6.461648 7.448808 7.319197 6.159539 4.928051 47 H 6.817041 7.974628 8.117533 7.145063 5.828687 48 H 7.844142 8.946289 8.938138 7.824752 6.542666 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559820 5.492818 6.270292 7.037698 7.091148 33 H 3.049835 3.543596 3.918393 3.899881 3.446003 34 H 3.196771 3.609148 4.993489 5.876986 5.634936 35 H 2.758457 4.040161 4.998696 5.055752 4.099518 36 H 7.296789 8.316125 9.604955 10.031217 9.209451 37 H 8.304612 9.118396 10.487216 11.129032 10.480146 38 H 10.013839 10.597424 11.981607 12.807357 12.337625 39 H 8.131947 8.174655 9.461976 10.592991 10.567294 40 H 5.898282 6.137637 7.480691 8.486301 8.320373 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162205 1.083386 44 H 2.752660 3.992898 4.928454 4.987715 4.059037 45 H 3.461357 4.469139 5.690060 6.121646 5.430982 46 H 3.332394 3.678425 4.770653 5.476092 5.248254 47 H 4.010169 4.743002 5.666718 5.989912 5.425464 48 H 2.668746 3.205890 3.956662 4.270887 3.875543 31 32 33 34 35 31 C 0.000000 32 H 6.399894 0.000000 33 H 2.983894 4.162719 0.000000 34 H 4.434774 5.025325 4.939843 0.000000 35 H 2.823874 7.125631 4.717954 3.490892 0.000000 36 H 7.845974 8.835528 8.537880 5.235510 5.212385 37 H 9.101489 8.415105 9.218547 5.622238 6.806279 38 H 10.990928 9.137455 10.837007 6.999139 8.928239 39 H 9.422520 7.414141 9.463116 4.995923 8.072183 40 H 7.124738 6.525019 7.563275 2.752347 5.623860 41 H 3.367021 5.154751 4.126593 3.169566 4.522649 42 H 3.386795 7.796131 4.661880 6.930401 6.063036 43 H 2.135603 7.883704 3.961821 6.556506 4.572217 44 H 2.821669 5.161009 2.696187 3.633693 2.562637 45 H 4.113851 4.605383 3.796700 2.539875 3.070299 46 H 4.258920 7.389842 6.180189 2.647857 3.061402 47 H 4.432638 8.586481 6.758210 3.889020 2.512477 48 H 3.076704 7.833358 5.640773 3.742873 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726902 2.457378 0.000000 39 H 6.291873 4.957346 4.303482 0.000000 40 H 4.747495 4.298106 4.956559 2.472106 0.000000 41 H 8.219262 8.790073 10.064979 7.332730 5.455336 42 H 11.095142 12.212101 13.878720 11.571428 9.507729 43 H 9.719476 11.124051 13.085631 11.529152 9.238619 44 H 5.985796 7.000220 8.945379 8.242312 6.075915 45 H 4.836396 5.447392 7.241161 6.598876 4.561284 46 H 5.816667 6.899128 8.475745 6.380797 4.040715 47 H 5.393019 7.007441 8.908443 7.556082 5.157886 48 H 6.714294 8.125846 9.936787 8.085790 5.700245 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475712 5.984665 4.538832 0.000000 45 H 4.538504 7.176812 6.087539 1.771949 0.000000 46 H 3.518050 6.435962 6.082678 4.762080 4.411340 47 H 4.911888 6.909359 6.005879 4.906865 4.853024 48 H 3.563916 5.172116 4.573723 4.424106 4.756261 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319096 0.0729733 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4764681138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4340118633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000082 0.000002 -0.000005 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3661 3591. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3667 3479. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000046 0.000001977 0.000001217 2 9 0.000000418 0.000001841 0.000001246 3 9 -0.000001625 -0.000000548 -0.000000670 4 8 -0.000000556 -0.000000352 -0.000000298 5 7 0.000001389 -0.000000416 0.000000100 6 7 0.000001724 -0.000001188 -0.000000343 7 7 0.000002136 -0.000001404 -0.000000392 8 7 -0.000000143 0.000000236 0.000000267 9 7 -0.000000098 -0.000003107 -0.000001877 10 6 0.000002079 -0.000001718 -0.000000661 11 6 0.000001933 -0.000000497 0.000000061 12 6 0.000001058 0.000000315 0.000000380 13 6 -0.000000057 0.000000479 0.000000244 14 6 -0.000000595 0.000001150 0.000000631 15 6 -0.000001645 0.000001319 0.000000459 16 6 -0.000000334 0.000001211 0.000000671 17 6 0.000000314 0.000001305 0.000000700 18 6 -0.000000105 0.000000462 0.000000324 19 6 -0.000000134 -0.000002460 -0.000001729 20 6 -0.000000013 -0.000000327 -0.000000234 21 6 0.000000557 -0.000000338 -0.000000113 22 6 0.000000604 -0.000001133 -0.000000642 23 6 -0.000000110 -0.000001749 -0.000001113 24 6 -0.000000556 -0.000001708 -0.000001083 25 6 -0.000000642 -0.000001028 -0.000000750 26 6 -0.000000434 0.000000599 0.000000235 27 6 -0.000000902 -0.000000008 -0.000000188 28 6 -0.000000978 0.000000053 -0.000000229 29 6 -0.000000854 0.000000711 0.000000324 30 6 -0.000000347 0.000001326 0.000000854 31 6 -0.000000015 0.000001255 0.000000801 32 1 0.000002257 -0.000002416 -0.000001031 33 1 0.000001714 -0.000000041 0.000000362 34 1 -0.000000474 -0.000000314 -0.000000332 35 1 -0.000000237 0.000001846 0.000001038 36 1 0.000000427 0.000001460 0.000001019 37 1 0.000000882 0.000000137 0.000000276 38 1 0.000000887 -0.000001129 -0.000000523 39 1 -0.000001045 -0.000002238 -0.000001629 40 1 -0.000001012 -0.000000956 -0.000000837 41 1 -0.000001066 -0.000000614 -0.000000623 42 1 -0.000000987 0.000000805 0.000000249 43 1 -0.000000063 0.000001889 0.000001175 44 1 0.000001319 0.000000919 0.000000838 45 1 0.000001292 0.000000177 0.000000496 46 1 -0.000002051 0.000000807 0.000000039 47 1 -0.000002027 0.000001900 0.000000765 48 1 -0.000001931 0.000001508 0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000199 RMS 0.000000044 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 130 131 132 133 134 135 DE= -1.16D-09 DEPred=-1.18D-09 R= 9.88D-01 Trust test= 9.88D-01 RLast= 2.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00002 0.00050 0.00213 0.00436 0.00491 Eigenvalues --- 0.00645 0.00775 0.00884 0.00924 0.01343 Eigenvalues --- 0.01501 0.01686 0.01743 0.01833 0.01932 Eigenvalues --- 0.02014 0.02050 0.02059 0.02081 0.02117 Eigenvalues --- 0.02192 0.02195 0.02216 0.02243 0.02249 Eigenvalues --- 0.02272 0.02309 0.02370 0.02501 0.02667 Eigenvalues --- 0.02701 0.02964 0.03284 0.03725 0.04074 Eigenvalues --- 0.04478 0.04691 0.05137 0.05316 0.05546 Eigenvalues --- 0.05566 0.05880 0.05955 0.06453 0.07453 Eigenvalues --- 0.07772 0.08269 0.08898 0.09044 0.10684 Eigenvalues --- 0.11758 0.12056 0.13502 0.14060 0.14478 Eigenvalues --- 0.14717 0.15076 0.15223 0.15483 0.15761 Eigenvalues --- 0.15807 0.15929 0.15964 0.16203 0.16732 Eigenvalues --- 0.16852 0.17495 0.19106 0.19744 0.20176 Eigenvalues --- 0.20535 0.21175 0.21669 0.22059 0.22313 Eigenvalues --- 0.22450 0.22791 0.23101 0.23382 0.24032 Eigenvalues --- 0.24406 0.24856 0.25225 0.25527 0.26049 Eigenvalues --- 0.27008 0.28199 0.29147 0.30317 0.31007 Eigenvalues --- 0.31395 0.32401 0.33051 0.33307 0.34169 Eigenvalues --- 0.34438 0.34649 0.34897 0.35083 0.35232 Eigenvalues --- 0.35467 0.35493 0.35570 0.35622 0.35653 Eigenvalues --- 0.35780 0.36031 0.36343 0.36489 0.36941 Eigenvalues --- 0.37515 0.38248 0.39362 0.40179 0.41520 Eigenvalues --- 0.42299 0.43063 0.43434 0.44528 0.44833 Eigenvalues --- 0.45487 0.46391 0.46654 0.47241 0.47762 Eigenvalues --- 0.48004 0.48868 0.49031 0.49768 0.50166 Eigenvalues --- 0.50405 0.53191 0.54015 0.55114 0.60112 Eigenvalues --- 0.61075 0.64200 1.26684 Eigenvalue 1 is 1.93D-05 Eigenvector: D9 D12 D15 D13 D7 1 -0.27654 0.25838 0.24320 0.21847 -0.19634 D16 D6 D73 D75 D74 1 0.19346 -0.18170 -0.17307 -0.16644 -0.16458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 135 134 133 132 131 RFO step: Lambda=-1.33831980D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.59372 0.01381 0.34694 0.01900 0.02652 Iteration 1 RMS(Cart)= 0.00004189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00001 0.00001 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49731 0.00000 0.00000 -0.00001 -0.00001 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00001 0.00001 2.12278 A11 2.15146 0.00000 0.00000 -0.00001 -0.00001 2.15146 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00001 0.00001 1.86030 A18 1.93134 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91788 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89709 0.00000 0.00000 0.00001 0.00001 1.89709 A21 1.91353 0.00000 0.00000 0.00001 0.00001 1.91354 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86964 0.00000 0.00000 -0.00001 -0.00001 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00001 0.00001 1.92755 A27 1.94413 0.00000 0.00000 0.00001 0.00001 1.94413 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 -0.00001 -0.00001 1.90221 A32 1.88995 0.00000 0.00000 -0.00001 -0.00001 1.88994 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00001 0.00001 1.92878 A36 1.89866 0.00000 0.00000 0.00000 -0.00001 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 -0.00001 -0.00001 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24730 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 -0.00001 -0.00001 2.09920 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09285 0.00000 0.00000 0.00001 0.00001 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00001 0.00001 2.09573 A62 2.09958 0.00000 0.00000 -0.00001 -0.00001 2.09957 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00001 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 -0.00001 -0.00001 2.11827 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 -0.00001 0.00000 3.14188 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 -0.00002 -0.00002 3.12759 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26447 0.00000 0.00000 -0.00003 -0.00003 1.26444 D6 -0.84896 0.00000 0.00000 -0.00004 -0.00003 -0.84899 D7 -2.95000 0.00000 0.00000 -0.00004 -0.00004 -2.95003 D8 0.00508 0.00000 0.00000 -0.00001 -0.00001 0.00507 D9 3.08667 0.00000 0.00000 -0.00006 -0.00007 3.08661 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 -0.00001 -0.00001 -3.14015 D12 -3.08132 0.00000 0.00000 0.00006 0.00006 -3.08126 D13 0.06781 0.00000 0.00000 0.00005 0.00005 0.06786 D14 -1.58259 0.00000 0.00000 0.00003 0.00003 -1.58256 D15 2.55897 0.00000 0.00000 0.00005 0.00005 2.55902 D16 0.51527 0.00000 0.00000 0.00004 0.00004 0.51531 D17 1.48601 0.00000 0.00000 -0.00004 -0.00004 1.48597 D18 -0.65562 0.00000 0.00000 -0.00002 -0.00002 -0.65563 D19 -2.69932 0.00000 0.00000 -0.00003 -0.00003 -2.69935 D20 -0.00262 0.00000 0.00000 0.00001 0.00001 -0.00260 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13198 D22 -0.00085 0.00000 0.00000 -0.00002 -0.00002 -0.00087 D23 -3.13534 0.00000 0.00000 0.00001 0.00001 -3.13532 D24 0.00412 0.00000 0.00000 0.00001 0.00001 0.00413 D25 3.13783 0.00000 0.00000 0.00002 0.00002 3.13784 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00003 0.00002 -3.13581 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 -0.00001 -0.00001 -3.13630 D30 0.95272 0.00000 0.00000 -0.00001 0.00000 0.95271 D31 3.07485 0.00000 0.00000 -0.00001 0.00000 3.07484 D32 -1.09203 0.00000 0.00000 0.00000 0.00000 -1.09202 D33 3.07680 0.00000 0.00000 -0.00002 -0.00002 3.07679 D34 -1.08425 0.00000 0.00000 -0.00002 -0.00002 -1.08427 D35 1.03206 0.00000 0.00000 -0.00001 -0.00001 1.03205 D36 -1.11123 0.00000 0.00000 -0.00001 -0.00001 -1.11124 D37 1.01090 0.00000 0.00000 -0.00001 -0.00001 1.01089 D38 3.12721 0.00000 0.00000 0.00000 0.00000 3.12721 D39 -1.04233 0.00000 0.00000 -0.00001 -0.00001 -1.04234 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 -0.00001 -0.00001 -3.13060 D42 3.12829 0.00000 0.00000 -0.00002 -0.00002 3.12827 D43 -1.02310 0.00000 0.00000 -0.00001 -0.00001 -1.02311 D44 1.04003 0.00000 0.00000 -0.00002 -0.00001 1.04001 D45 1.02373 0.00000 0.00000 -0.00002 -0.00002 1.02371 D46 -3.12767 0.00000 0.00000 -0.00001 -0.00001 -3.12768 D47 -1.06454 0.00000 0.00000 -0.00001 -0.00001 -1.06455 D48 -0.02879 0.00000 0.00000 0.00002 0.00002 -0.02877 D49 -3.13849 0.00000 0.00000 -0.00001 -0.00001 -3.13850 D50 2.04345 0.00000 0.00000 0.00003 0.00003 2.04348 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00003 0.00003 -2.13101 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 0.00000 -0.00001 -0.00001 1.00705 D55 3.10352 0.00000 0.00000 -0.00001 -0.00001 3.10351 D56 -1.08916 0.00000 0.00000 -0.00001 -0.00002 -1.08917 D57 -1.13153 0.00000 0.00000 -0.00003 -0.00003 -1.13156 D58 0.96493 0.00000 0.00000 -0.00003 -0.00003 0.96490 D59 3.05544 0.00000 0.00000 -0.00003 -0.00003 3.05540 D60 3.08502 0.00000 0.00000 -0.00001 -0.00001 3.08501 D61 -1.10170 0.00000 0.00000 -0.00001 -0.00002 -1.10171 D62 0.98881 0.00000 0.00000 -0.00002 -0.00002 0.98879 D63 2.36970 0.00000 -0.00001 0.00003 0.00002 2.36972 D64 -0.78749 0.00000 -0.00001 0.00001 0.00000 -0.78749 D65 -1.76455 0.00000 -0.00001 0.00005 0.00004 -1.76451 D66 1.36145 0.00000 -0.00001 0.00002 0.00001 1.36146 D67 0.30967 0.00000 -0.00001 0.00003 0.00002 0.30969 D68 -2.84752 0.00000 -0.00001 0.00000 0.00000 -2.84752 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13763 0.00000 0.00000 0.00001 0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 0.00000 -0.00004 -0.00004 2.83193 D74 -0.30740 0.00000 0.00000 -0.00004 -0.00004 -0.30745 D75 -0.32081 0.00000 0.00000 -0.00004 -0.00005 -0.32086 D76 2.82300 0.00000 0.00000 -0.00004 -0.00004 2.82295 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00001 0.00001 -0.02752 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11186 0.00000 0.00000 0.00001 0.00001 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00115 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14058 0.00000 0.00000 0.00001 0.00001 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00001 3.13921 D87 -3.11603 0.00000 0.00000 -0.00001 -0.00001 -3.11604 D88 0.01590 0.00000 0.00000 -0.00001 -0.00001 0.01589 D89 3.13797 0.00000 0.00000 -0.00001 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 -0.00002 -0.00002 0.00600 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D94 0.00318 0.00000 0.00000 0.00001 0.00001 0.00319 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 -0.00001 -0.00001 -3.13508 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00334 D101 -3.10966 0.00000 0.00000 -0.00002 -0.00002 -3.10968 D102 0.02721 0.00000 0.00000 -0.00001 -0.00001 0.02720 D103 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D104 3.13862 0.00000 0.00000 0.00002 0.00002 3.13864 D105 -0.02214 0.00000 0.00000 0.00001 0.00001 -0.02213 D106 3.10872 0.00000 0.00000 0.00001 0.00002 3.10874 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 3.13917 0.00000 0.00000 0.00002 0.00002 3.13919 D110 -0.00044 0.00000 0.00000 0.00001 0.00001 -0.00043 D111 0.00234 0.00000 0.00000 0.00001 0.00001 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 -0.00003 -0.00003 -3.14045 D114 0.00063 0.00000 0.00000 -0.00001 -0.00001 0.00062 D115 -0.00083 0.00000 0.00000 -0.00002 -0.00002 -0.00084 D116 3.14022 0.00000 0.00000 0.00001 0.00001 3.14023 D117 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D118 3.14116 0.00000 0.00000 0.00002 0.00002 3.14118 D119 -3.14036 0.00000 0.00000 -0.00001 -0.00001 -3.14037 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00071 0.00000 0.00000 0.00001 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.086238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927641 6.677269 2 9 0 -2.006963 10.812381 2.835630 3 9 0 2.412092 9.469309 -0.000044 4 8 0 1.072994 8.393475 4.471307 5 7 0 1.117223 11.169806 5.084404 6 7 0 2.151837 10.906656 5.914587 7 7 0 2.699547 12.550985 4.462182 8 7 0 -0.511387 7.358201 6.486266 9 7 0 3.789811 4.281861 11.978574 10 6 0 3.071538 11.759437 5.502931 11 6 0 1.463934 12.145437 4.227238 12 6 0 -0.104897 10.396207 5.145344 13 6 0 -0.064473 9.169067 4.193486 14 6 0 -1.365195 8.319489 4.372214 15 6 0 -1.373789 7.104297 3.433572 16 6 0 -1.499391 7.859330 5.800405 17 6 0 -2.209288 7.235582 8.040549 18 6 0 -0.890963 7.007060 7.765347 19 6 0 2.997850 4.744196 11.268420 20 6 0 0.109670 6.428919 8.681405 21 6 0 -0.108407 6.398388 10.064235 22 6 0 0.832817 5.843538 10.916361 23 6 0 2.017504 5.316105 10.389608 24 6 0 2.251272 5.348859 9.010520 25 6 0 1.300586 5.902539 8.167336 26 6 0 0.062504 9.652407 2.751404 27 6 0 1.188025 9.325434 1.997200 28 6 0 1.313320 9.799612 0.701619 29 6 0 0.353031 10.600206 0.105823 30 6 0 -0.775511 10.932555 0.846856 31 6 0 -0.899201 10.457762 2.141301 32 1 0 4.042666 11.816777 5.973921 33 1 0 0.794371 12.524843 3.468843 34 1 0 0.904621 7.946520 5.320475 35 1 0 -2.219793 8.957088 4.135909 36 1 0 -2.757821 7.021925 8.945748 37 1 0 -1.011586 6.825493 10.485861 38 1 0 0.658224 5.825372 11.985914 39 1 0 3.169983 4.940365 8.605403 40 1 0 1.475405 5.924215 7.098182 41 1 0 1.961312 8.705391 2.430221 42 1 0 0.485538 10.953701 -0.909421 43 1 0 -1.558825 11.555819 0.432505 44 1 0 -0.946244 11.045206 4.900726 45 1 0 -0.210272 10.061531 6.177658 46 1 0 -0.494626 6.482361 3.614673 47 1 0 -2.270401 6.502950 3.599993 48 1 0 -1.365093 7.426710 2.389999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904286 0.000000 3 F 8.727964 5.419681 0.000000 4 O 4.649181 4.244135 4.789946 0.000000 5 N 5.471937 3.865913 5.515432 2.843564 0.000000 6 N 5.993721 5.175373 6.092337 3.092417 1.352360 7 N 7.660682 5.274434 5.430545 4.464376 2.190563 8 N 2.553180 5.243592 7.421302 2.764438 4.375605 9 N 9.348846 12.642931 13.126120 8.980286 10.105251 10 C 7.269066 5.813999 5.996857 4.048225 2.083788 11 C 6.607265 3.969980 5.092208 3.780161 1.344171 12 C 4.096494 3.020900 5.802533 2.419233 1.447669 13 C 4.035603 2.884012 4.879469 1.404478 2.488594 14 C 2.848911 2.997911 5.891233 2.441323 3.846286 15 C 3.717665 3.808981 5.631687 2.953916 5.045667 16 C 1.733254 4.215215 7.178924 2.944313 4.280022 17 C 1.718007 6.318672 9.539279 4.985337 5.939915 18 C 2.539604 6.326771 8.790572 4.077987 5.343100 19 C 8.191597 11.531825 12.233074 7.951293 9.114125 20 C 3.986071 7.607100 9.482230 4.744724 6.035693 21 C 4.704311 8.679895 10.820036 6.054496 7.004807 22 C 6.078619 9.902119 11.610695 6.935315 7.903274 23 C 6.760612 10.171921 11.195967 6.737106 7.951195 24 C 6.292510 9.279650 9.909301 5.591287 7.112234 25 C 4.975488 7.967027 8.981280 4.462868 6.105914 26 C 5.265246 2.373884 3.622783 2.358827 2.976209 27 C 6.429396 3.622420 2.346918 2.646314 3.596881 28 C 7.599758 4.074798 1.344891 4.030573 4.596160 29 C 7.843587 3.614753 2.351567 4.944234 5.068995 30 C 6.923879 2.342250 3.608205 4.795888 4.647101 31 C 5.600014 1.354615 4.065349 3.685073 3.637971 32 H 8.069664 6.888809 6.622510 4.774494 3.125384 33 H 6.765486 3.343794 4.897599 4.260371 2.133166 34 H 4.126988 4.781729 5.735790 0.974272 3.238905 35 H 2.848857 2.275552 6.230798 3.357468 4.114783 36 H 2.453893 7.229447 10.618140 6.047886 6.865193 37 H 4.432354 8.684013 11.343083 6.555829 7.251249 38 H 6.777320 10.756449 12.649804 7.952139 8.740967 39 H 7.114972 9.724795 9.753946 5.780319 7.444273 40 H 4.914953 7.361413 7.989361 3.627624 5.630260 41 H 6.571657 4.511205 2.587076 2.247761 3.718940 42 H 8.877756 4.500882 2.596535 5.987662 6.030893 43 H 7.363244 2.555100 4.506529 5.765310 5.380558 44 H 4.130881 2.333229 6.146497 3.360566 2.075370 45 H 3.542062 3.867949 6.737323 2.709394 2.045903 46 H 4.208299 4.652219 5.516978 2.616029 5.170136 47 H 3.467189 4.384615 6.609486 3.938472 5.954748 48 H 4.613179 3.474673 4.914432 3.348245 5.237603 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473379 6.432109 0.000000 9 N 9.129228 11.227789 7.624278 0.000000 10 C 1.320055 1.359443 5.759789 9.917863 0.000000 11 C 2.203391 1.321517 5.650020 11.284003 2.088247 12 C 2.438266 3.602039 3.345562 9.962279 3.475054 13 C 3.300521 4.376000 2.955640 9.967341 4.273082 14 C 4.630535 5.868201 2.474323 10.036594 5.726810 15 C 5.748340 6.878701 3.182318 10.375258 6.761177 16 C 4.757174 6.436891 1.302954 8.885027 6.016038 17 C 6.084071 8.071858 2.305147 7.760264 7.402155 18 C 5.281173 7.384969 1.379647 6.862043 6.588248 19 C 8.207021 10.361459 6.482034 1.159859 9.080744 20 C 5.645871 7.873310 2.463313 5.387450 6.876756 21 C 6.530908 8.781917 3.726325 4.831199 7.723884 22 C 7.238282 9.493733 4.871019 3.508696 8.325560 23 C 7.162270 9.377796 5.079520 2.595293 8.155190 24 C 6.362688 8.529886 4.247540 3.509263 7.353334 25 C 5.553440 7.738675 2.868482 4.832016 6.673722 26 C 3.993016 4.275805 4.420625 11.308238 4.589636 27 C 4.333026 4.331861 5.187457 11.481931 4.664991 28 C 5.394784 4.861431 6.538515 12.796417 5.475841 29 C 6.088625 5.318791 7.208874 13.881468 6.153281 30 C 5.852516 5.269338 6.681969 13.747328 6.096110 31 C 4.873195 4.766451 5.351299 12.525994 5.362992 32 H 2.099303 2.151369 6.393809 9.638192 1.080837 33 H 3.231549 2.148744 6.124054 12.220267 3.147832 34 H 3.266638 5.015928 1.926205 8.129227 4.389437 35 H 5.106433 6.101021 3.316514 10.930712 6.141668 36 H 6.955848 8.969713 3.347926 7.718644 8.263077 37 H 6.896352 9.101564 4.065801 5.634862 8.114511 38 H 8.056757 10.295991 5.827837 3.491320 9.114070 39 H 6.623726 8.678084 4.887653 3.492291 7.492314 40 H 5.165577 7.236098 2.525490 5.645532 6.256380 41 H 4.125855 4.411627 4.937678 10.680921 4.472286 42 H 7.024661 6.025552 8.283578 14.883954 6.960953 43 H 6.651590 5.946628 7.440776 14.657083 6.869566 44 H 3.262701 3.968814 4.036960 10.875155 4.124966 45 H 2.522499 4.196104 2.737500 9.113500 3.756117 46 H 5.645154 6.910081 3.002236 9.651603 6.643084 47 H 6.656288 7.875436 3.486568 10.576390 7.732279 48 H 6.074664 6.861009 4.184843 11.331544 6.938772 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346034 1.553558 0.000000 14 C 4.760553 2.549282 1.563842 0.000000 15 C 5.839150 3.921342 2.560284 1.535519 0.000000 16 C 5.443057 2.968075 2.521228 1.506481 2.487519 17 C 7.220843 4.774958 4.810249 3.917145 4.683965 18 C 6.668333 4.355299 4.256237 3.668885 4.359685 19 C 10.330029 8.891813 8.888870 8.909351 9.277185 20 C 7.372395 5.318754 5.261193 4.931390 5.495138 21 C 8.340944 6.338616 6.491863 6.137527 6.787134 22 C 9.211764 7.410178 7.553894 7.333992 7.902579 23 C 9.215259 7.603573 7.587613 7.528080 7.942603 24 C 8.348242 6.779885 6.569664 6.589185 6.879316 25 C 7.384092 5.594718 5.322130 5.229816 5.568215 26 C 3.218274 2.512411 1.526218 2.538113 3.003525 27 C 3.605775 3.567774 2.533155 3.629263 3.682324 28 C 4.237401 4.702547 3.806446 4.778961 4.684960 29 C 4.539594 5.064394 4.351029 5.133816 5.126129 30 C 4.232397 4.383422 3.849077 4.427639 4.658819 31 C 3.575442 3.107890 2.563000 3.125114 3.625042 32 H 3.131896 4.461707 5.200856 6.636372 7.615696 33 H 1.080476 2.854896 3.538920 4.812983 5.838192 34 H 4.374803 2.655327 1.924543 2.488044 3.075857 35 H 4.872756 2.750056 2.166484 1.092113 2.154492 36 H 8.144810 5.732963 5.869271 4.953816 5.683874 37 H 8.579065 6.487927 6.781102 6.303470 7.067086 38 H 10.039394 8.262462 8.510260 8.263369 8.882977 39 H 8.601860 7.243139 6.914379 7.064432 7.216391 40 H 6.851719 5.129293 4.619258 4.608388 4.789558 41 H 3.912872 3.807883 2.725418 3.871163 3.833160 42 H 5.363093 6.108977 5.433884 6.185463 6.093981 43 H 4.887200 5.066503 4.698367 5.102218 5.371842 44 H 2.733688 1.090369 2.190345 2.807913 4.226832 45 H 3.309043 1.090314 2.180525 2.761917 4.198692 46 H 6.023422 4.220549 2.781806 2.169516 1.092030 47 H 6.795319 4.715397 3.510916 2.171530 1.092349 48 H 5.800450 4.242397 2.824887 2.173990 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226555 1.365994 0.000000 19 C 7.734884 6.613657 5.702188 0.000000 20 C 3.596570 2.537513 1.474678 4.227591 0.000000 21 C 4.716930 3.034782 2.503549 3.719576 1.400253 22 C 5.972907 4.411631 3.775459 2.453542 2.420876 23 C 6.316433 5.202715 4.266761 1.435434 2.792157 24 C 5.538482 4.939349 3.764801 2.453795 2.421013 25 C 4.155870 3.756633 2.486855 3.720106 1.399865 26 C 3.866659 6.243167 5.748616 10.258965 6.749667 27 C 4.882216 7.240945 6.555041 10.498511 7.364186 28 C 6.137887 8.534806 7.909075 11.834364 8.745703 29 C 6.585753 8.991443 8.551405 12.879887 9.539364 30 C 5.874212 8.214167 7.955398 12.694213 9.080002 31 C 4.527816 6.848350 6.598280 11.451470 7.747410 32 H 6.812187 8.021548 7.119218 8.896334 7.199162 33 H 5.697766 7.609123 7.193485 11.235088 8.049839 34 H 2.453000 4.195314 3.175548 7.072096 3.772388 35 H 2.120047 4.267306 4.329113 9.790044 5.699085 36 H 3.489710 1.079780 2.208785 6.611400 2.940075 37 H 4.822890 2.753582 2.729232 4.584733 2.161144 38 H 6.859505 5.077128 4.648607 2.675367 3.403669 39 H 6.179921 5.875682 4.633379 2.675775 3.403981 40 H 3.778665 4.023022 2.686514 4.593601 2.150942 41 H 4.904124 7.143530 6.283579 9.740598 6.905665 42 H 7.650938 10.059248 9.629244 13.898543 10.611262 43 H 6.517815 8.773248 8.654930 13.585969 9.854609 44 H 3.356368 5.095783 4.951336 9.788061 6.059587 45 H 2.579504 3.930957 3.509115 8.030066 4.423458 46 H 2.771826 4.805807 4.202438 8.590603 5.102921 47 H 2.697413 4.501003 4.416691 9.468499 5.611682 48 H 3.440359 5.716460 5.412511 10.249757 6.538525 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407634 1.399692 0.000000 24 C 2.789249 2.426716 1.399144 0.000000 25 C 2.414405 2.789163 2.407565 1.386119 0.000000 26 C 8.005957 9.042532 8.998205 7.904920 6.702736 27 C 8.679019 9.581294 9.337840 8.132053 7.056872 28 C 10.062217 10.964596 10.698356 9.472423 8.421654 29 C 10.818418 11.820483 11.681114 10.510642 9.378375 30 C 10.293870 11.396479 11.419700 10.343331 9.121439 31 C 8.937379 10.064424 10.147826 9.122091 7.867796 32 H 7.957450 8.391092 8.115312 7.366409 6.878101 33 H 9.046969 10.005341 10.067718 9.183000 8.135539 34 H 5.091777 5.978430 5.818393 4.709326 3.526934 35 H 6.793375 8.061460 8.385713 7.534691 6.162445 36 H 2.942653 4.261994 5.272408 5.281512 4.281310 37 H 1.084398 2.133398 3.385691 3.873412 3.401990 38 H 2.146840 1.083862 2.157588 3.408494 3.872999 39 H 3.873223 3.408606 2.157029 1.083982 2.147633 40 H 3.395698 3.872715 3.390745 2.142438 1.083569 41 H 8.239185 9.026532 8.651142 7.392613 6.419270 42 H 11.896419 12.887339 12.719963 11.529844 10.419504 43 H 11.021480 12.176261 12.282835 11.252801 9.998170 44 H 6.996908 8.149250 8.469606 7.717700 6.493536 45 H 5.341767 6.429215 6.724773 6.024416 4.851672 46 H 6.461661 7.448815 7.319200 6.159541 4.928054 47 H 6.817006 7.974587 8.117488 7.145017 5.828642 48 H 7.844145 8.946290 8.938141 7.824760 6.542673 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405790 1.385307 0.000000 29 C 2.825213 2.428903 1.384947 0.000000 30 C 2.443021 2.785966 2.380728 1.390393 0.000000 31 C 1.394883 2.378960 2.720496 2.394065 1.384311 32 H 5.559748 5.492729 6.270203 7.037615 7.091084 33 H 3.049792 3.543573 3.918381 3.899860 3.445972 34 H 3.196770 3.609138 4.993477 5.876980 5.634937 35 H 2.758478 4.040171 4.998708 5.055774 4.099548 36 H 7.296819 8.316140 9.604968 10.031240 9.209486 37 H 8.304633 9.118407 10.487228 11.129053 10.480176 38 H 10.013853 10.597430 11.981613 12.807371 12.337647 39 H 8.131978 8.174676 9.461991 10.593011 10.567323 40 H 5.898321 6.137662 7.480708 8.486324 8.320407 41 H 2.146036 1.081634 2.145991 3.402898 3.867493 42 H 3.908192 3.404878 2.147695 1.083161 2.162221 43 H 3.410128 3.868860 3.377262 2.162200 1.083386 44 H 2.752644 3.992892 4.928451 4.987709 4.059027 45 H 3.461359 4.469150 5.690073 6.121655 5.430988 46 H 3.332389 3.678396 4.770608 5.476056 5.248231 47 H 4.010191 4.743002 5.666711 5.989919 5.425482 48 H 2.668778 3.205909 3.956663 4.270888 3.875544 31 32 33 34 35 31 C 0.000000 32 H 6.399840 0.000000 33 H 2.983852 4.162715 0.000000 34 H 4.434778 5.025257 4.939811 0.000000 35 H 2.823906 7.125622 4.717948 3.490903 0.000000 36 H 7.846015 8.835666 8.537955 5.235548 5.212378 37 H 9.101521 8.415222 9.218601 5.622255 6.806272 38 H 10.990951 9.137584 10.837064 6.999147 8.928225 39 H 9.422555 7.414264 9.463196 4.995957 8.072182 40 H 7.124779 6.525112 7.563346 2.752409 5.623865 41 H 3.367019 5.154665 4.126584 3.169551 4.522650 42 H 3.386793 7.796055 4.661873 6.930395 6.063055 43 H 2.135607 7.883660 3.961803 6.556512 4.572252 44 H 2.821654 5.161036 2.696174 3.633696 2.562637 45 H 4.113854 4.605418 3.796695 2.539886 3.070294 46 H 4.258911 7.389794 6.180159 2.647907 3.061398 47 H 4.432664 8.586449 6.758197 3.889051 2.512481 48 H 3.076716 7.833329 5.640757 3.742926 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336637 0.000000 38 H 4.726914 2.457370 0.000000 39 H 6.291867 4.957353 4.303490 0.000000 40 H 4.747491 4.298115 4.956559 2.472099 0.000000 41 H 8.219269 8.790078 10.064980 7.332747 5.455356 42 H 11.095162 12.212122 13.878734 11.571445 9.507748 43 H 9.719522 11.124091 13.085663 11.529185 9.238656 44 H 5.985884 7.000284 8.945439 8.242393 6.075998 45 H 4.836480 5.447445 7.241213 6.598971 4.561388 46 H 5.816661 6.899145 8.475752 6.380791 4.040716 47 H 5.392960 7.007412 8.908402 7.556030 5.157841 48 H 6.714268 8.125848 9.936784 8.085795 5.700255 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950471 2.518478 0.000000 44 H 4.475714 5.984663 4.538830 0.000000 45 H 4.538521 7.176825 6.087551 1.771956 0.000000 46 H 3.518014 6.435917 6.082654 4.762084 4.411373 47 H 4.911874 6.909356 6.005897 4.906872 4.853040 48 H 3.563932 5.172105 4.573713 4.424105 4.756286 46 47 48 46 H 0.000000 47 H 1.775955 0.000000 48 H 1.774637 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729727 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4729440485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4304877908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000013 -0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1440 983. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3042 2472. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001825 0.000002937 0.000001209 2 9 0.000001869 0.000001165 0.000001640 3 9 0.000000042 -0.000000308 -0.000000807 4 8 -0.000000066 0.000000654 0.000000792 5 7 0.000002282 -0.000002080 0.000001768 6 7 0.000002432 -0.000003737 -0.000000899 7 7 0.000004909 -0.000003404 0.000001583 8 7 0.000000780 0.000000387 -0.000000429 9 7 0.000001361 -0.000004112 -0.000000402 10 6 -0.000001220 0.000002363 -0.000000711 11 6 -0.000000817 0.000000419 -0.000002822 12 6 0.000002631 0.000000202 -0.000001145 13 6 -0.000002211 -0.000000872 0.000001710 14 6 -0.000001519 0.000004072 -0.000001812 15 6 -0.000003088 0.000001938 0.000000094 16 6 0.000000739 0.000001501 -0.000001119 17 6 0.000001736 0.000000772 0.000000142 18 6 0.000000673 0.000000004 0.000003029 19 6 -0.000000135 -0.000002618 -0.000003269 20 6 -0.000000159 0.000000169 -0.000000005 21 6 -0.000001330 -0.000000362 -0.000004164 22 6 0.000002065 -0.000002344 0.000000725 23 6 -0.000001256 -0.000000642 0.000000775 24 6 -0.000000144 -0.000001651 -0.000001685 25 6 -0.000002544 0.000000074 -0.000000197 26 6 -0.000003427 -0.000001016 -0.000000454 27 6 -0.000000283 -0.000000272 -0.000000747 28 6 -0.000001131 -0.000000064 -0.000000518 29 6 -0.000001507 -0.000000012 -0.000000572 30 6 -0.000000594 0.000001581 0.000000762 31 6 -0.000001825 0.000001570 0.000001740 32 1 0.000002405 -0.000003347 -0.000000725 33 1 0.000001237 0.000000938 -0.000000249 34 1 -0.000001179 -0.000001265 0.000000142 35 1 0.000000598 0.000002197 0.000000841 36 1 0.000000957 0.000001490 0.000000843 37 1 0.000001541 0.000000366 -0.000000466 38 1 0.000001760 -0.000001294 -0.000000394 39 1 -0.000001096 -0.000002182 -0.000000656 40 1 -0.000001654 -0.000000974 -0.000000697 41 1 -0.000000650 -0.000000737 -0.000000377 42 1 -0.000000552 0.000000928 0.000000277 43 1 -0.000000119 0.000002149 0.000002011 44 1 0.000002299 0.000000555 0.000002066 45 1 0.000001178 0.000000219 0.000000545 46 1 -0.000000082 -0.000000229 0.000000409 47 1 -0.000001483 0.000002779 0.000000903 48 1 -0.000001596 0.000002096 0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004909 RMS 0.000001636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005905 RMS 0.000000983 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 DE= 7.49D-10 DEPred=-1.09D-11 R=-6.89D+01 Trust test=-6.89D+01 RLast= 2.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00072 0.00221 0.00250 0.00363 0.00522 Eigenvalues --- 0.00623 0.00807 0.00883 0.01154 0.01326 Eigenvalues --- 0.01543 0.01560 0.01908 0.01965 0.01981 Eigenvalues --- 0.02030 0.02068 0.02114 0.02154 0.02174 Eigenvalues --- 0.02201 0.02213 0.02223 0.02233 0.02266 Eigenvalues --- 0.02304 0.02346 0.02410 0.02440 0.02545 Eigenvalues --- 0.02682 0.03061 0.03522 0.04072 0.04410 Eigenvalues --- 0.04698 0.04932 0.05180 0.05388 0.05486 Eigenvalues --- 0.05623 0.05833 0.06068 0.06457 0.06845 Eigenvalues --- 0.07857 0.08144 0.08732 0.08756 0.10616 Eigenvalues --- 0.12357 0.12850 0.13947 0.14279 0.14390 Eigenvalues --- 0.14952 0.15025 0.15391 0.15641 0.15803 Eigenvalues --- 0.15899 0.15944 0.16004 0.16283 0.16592 Eigenvalues --- 0.16989 0.17701 0.18858 0.19883 0.20605 Eigenvalues --- 0.21276 0.21698 0.21929 0.22115 0.22221 Eigenvalues --- 0.22400 0.23006 0.23222 0.23810 0.24222 Eigenvalues --- 0.24684 0.24793 0.25041 0.25053 0.26596 Eigenvalues --- 0.27669 0.28868 0.29592 0.30237 0.31206 Eigenvalues --- 0.31742 0.32952 0.33147 0.33589 0.33985 Eigenvalues --- 0.34388 0.34740 0.34760 0.35093 0.35250 Eigenvalues --- 0.35413 0.35498 0.35553 0.35577 0.35617 Eigenvalues --- 0.35683 0.35890 0.36218 0.36484 0.36962 Eigenvalues --- 0.37664 0.38198 0.39518 0.39886 0.40816 Eigenvalues --- 0.42117 0.42466 0.43282 0.43834 0.44491 Eigenvalues --- 0.44876 0.46354 0.46575 0.46821 0.47476 Eigenvalues --- 0.48006 0.48621 0.48832 0.49314 0.50207 Eigenvalues --- 0.50933 0.53473 0.53834 0.55056 0.59954 Eigenvalues --- 0.60687 0.64648 1.26544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 136 135 134 133 132 RFO step: Lambda=-4.78877100D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00689 0.68734 0.01614 0.32660 -0.03697 Iteration 1 RMS(Cart)= 0.00003832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00001 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00001 2.54012 R9 2.73570 0.00000 -0.00001 0.00000 -0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49731 0.00000 0.00001 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 -0.00001 -0.00001 0.00000 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 -0.00001 1.86062 A3 1.91279 0.00000 0.00001 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12278 0.00000 -0.00001 0.00000 -0.00001 2.12277 A11 2.15146 0.00000 0.00001 0.00000 0.00001 2.15147 A12 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86030 0.00000 -0.00001 0.00000 -0.00001 1.86029 A18 1.93133 0.00000 0.00001 0.00000 0.00001 1.93134 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89709 0.00000 -0.00001 0.00000 -0.00001 1.89709 A21 1.91354 0.00000 -0.00001 0.00000 -0.00001 1.91353 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86964 0.00000 0.00001 0.00000 0.00001 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00001 0.00000 0.00001 1.90810 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92754 A27 1.94413 0.00000 -0.00001 0.00000 0.00000 1.94413 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90221 0.00000 0.00001 0.00000 0.00001 1.90222 A32 1.88994 0.00000 0.00001 0.00000 0.00001 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92878 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00001 0.00000 0.00001 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24730 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09920 0.00000 0.00001 0.00000 0.00001 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09286 0.00000 -0.00001 0.00000 -0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 -0.00001 0.00000 -0.00001 2.09572 A62 2.09957 0.00000 0.00001 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 -0.00001 0.00000 -0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00001 0.00000 0.00000 2.11828 A80 2.08328 0.00000 -0.00001 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14188 0.00000 0.00001 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12759 0.00000 0.00002 -0.00001 0.00002 3.12761 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26444 0.00000 0.00003 0.00001 0.00004 1.26448 D6 -0.84899 0.00000 0.00004 0.00001 0.00004 -0.84895 D7 -2.95003 0.00000 0.00004 0.00001 0.00005 -2.94998 D8 0.00507 0.00000 0.00001 0.00000 0.00001 0.00508 D9 3.08661 0.00000 0.00006 0.00000 0.00006 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14014 D12 -3.08126 0.00000 -0.00006 0.00000 -0.00006 -3.08131 D13 0.06786 0.00000 -0.00005 0.00001 -0.00005 0.06782 D14 -1.58256 0.00000 -0.00003 -0.00001 -0.00004 -1.58260 D15 2.55902 0.00000 -0.00005 -0.00001 -0.00006 2.55896 D16 0.51531 0.00000 -0.00004 -0.00001 -0.00005 0.51526 D17 1.48597 0.00000 0.00004 -0.00002 0.00002 1.48599 D18 -0.65563 0.00000 0.00002 -0.00002 0.00000 -0.65563 D19 -2.69935 0.00000 0.00003 -0.00002 0.00001 -2.69934 D20 -0.00260 0.00000 -0.00001 0.00000 -0.00002 -0.00262 D21 3.13198 0.00000 0.00001 0.00000 0.00001 3.13199 D22 -0.00087 0.00000 0.00002 0.00000 0.00001 -0.00086 D23 -3.13532 0.00000 -0.00001 0.00000 -0.00002 -3.13534 D24 0.00413 0.00000 -0.00001 0.00000 -0.00001 0.00412 D25 3.13784 0.00000 -0.00002 0.00000 -0.00002 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13581 0.00000 -0.00003 0.00001 -0.00002 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00001 0.01515 D29 -3.13630 0.00000 0.00001 0.00000 0.00001 -3.13630 D30 0.95271 0.00000 0.00001 0.00001 0.00001 0.95273 D31 3.07484 0.00000 0.00001 0.00001 0.00001 3.07486 D32 -1.09202 0.00000 0.00000 0.00001 0.00001 -1.09202 D33 3.07679 0.00000 0.00002 0.00001 0.00003 3.07682 D34 -1.08427 0.00000 0.00002 0.00001 0.00003 -1.08424 D35 1.03205 0.00000 0.00001 0.00001 0.00002 1.03208 D36 -1.11124 0.00000 0.00001 0.00001 0.00002 -1.11122 D37 1.01089 0.00000 0.00001 0.00001 0.00002 1.01091 D38 3.12721 0.00000 0.00000 0.00001 0.00001 3.12723 D39 -1.04234 0.00000 0.00001 0.00000 0.00001 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00001 0.00000 0.00000 -3.13060 D42 3.12827 0.00000 0.00002 0.00000 0.00002 3.12830 D43 -1.02311 0.00000 0.00001 0.00000 0.00001 -1.02310 D44 1.04001 0.00000 0.00001 0.00000 0.00001 1.04003 D45 1.02371 0.00000 0.00002 0.00000 0.00002 1.02373 D46 -3.12768 0.00000 0.00001 0.00000 0.00001 -3.12767 D47 -1.06455 0.00000 0.00001 0.00000 0.00001 -1.06454 D48 -0.02877 0.00000 -0.00002 0.00000 -0.00003 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00001 -3.13849 D50 2.04348 0.00000 -0.00003 0.00000 -0.00003 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13101 0.00000 -0.00003 0.00000 -0.00003 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00001 -0.00001 0.00000 1.00705 D55 3.10351 0.00000 0.00001 -0.00001 0.00001 3.10351 D56 -1.08917 0.00000 0.00001 -0.00001 0.00001 -1.08917 D57 -1.13156 0.00000 0.00003 -0.00001 0.00002 -1.13154 D58 0.96490 0.00000 0.00003 -0.00001 0.00002 0.96492 D59 3.05540 0.00000 0.00003 -0.00001 0.00003 3.05543 D60 3.08501 0.00000 0.00001 -0.00001 0.00000 3.08501 D61 -1.10171 0.00000 0.00002 -0.00001 0.00001 -1.10171 D62 0.98879 0.00000 0.00002 -0.00001 0.00001 0.98880 D63 2.36972 0.00000 -0.00003 0.00001 -0.00002 2.36970 D64 -0.78749 0.00000 0.00000 0.00000 0.00000 -0.78749 D65 -1.76451 0.00000 -0.00004 0.00001 -0.00003 -1.76454 D66 1.36146 0.00000 -0.00002 0.00000 -0.00001 1.36145 D67 0.30969 0.00000 -0.00003 0.00001 -0.00001 0.30967 D68 -2.84752 0.00000 0.00000 0.00001 0.00000 -2.84752 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13764 0.00000 -0.00001 0.00000 -0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83193 0.00000 0.00004 0.00000 0.00004 2.83197 D74 -0.30745 0.00000 0.00004 0.00000 0.00004 -0.30741 D75 -0.32086 0.00000 0.00004 0.00000 0.00004 -0.32082 D76 2.82295 0.00000 0.00004 0.00000 0.00004 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02752 0.00000 -0.00001 0.00001 0.00000 -0.02753 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 -0.00001 0.00001 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 -0.00001 -3.13624 D82 -0.00115 0.00000 -0.00001 0.00000 -0.00001 -0.00116 D83 0.00754 0.00000 0.00000 0.00000 -0.00001 0.00753 D84 -3.14057 0.00000 -0.00001 0.00000 -0.00001 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11604 0.00000 0.00001 -0.00001 0.00000 -3.11604 D88 0.01589 0.00000 0.00001 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00001 0.00000 0.00002 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00600 0.00000 0.00002 0.00000 0.00002 0.00602 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 -3.14159 D94 0.00319 0.00000 -0.00001 0.00000 -0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D98 -3.13508 0.00000 0.00001 0.00000 0.00001 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00334 0.00000 0.00001 0.00000 0.00000 0.00335 D101 -3.10968 0.00000 0.00002 0.00001 0.00003 -3.10965 D102 0.02720 0.00000 0.00001 0.00000 0.00001 0.02721 D103 0.00177 0.00000 -0.00001 0.00000 0.00000 0.00176 D104 3.13864 0.00000 -0.00002 0.00000 -0.00002 3.13863 D105 -0.02213 0.00000 -0.00001 0.00000 -0.00001 -0.02214 D106 3.10874 0.00000 -0.00001 -0.00001 -0.00002 3.10872 D107 -3.13282 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13919 0.00000 -0.00002 0.00000 -0.00002 3.13917 D110 -0.00043 0.00000 -0.00001 0.00000 -0.00001 -0.00044 D111 0.00234 0.00000 -0.00001 0.00000 -0.00001 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00001 -3.13726 D113 -3.14045 0.00000 0.00003 0.00000 0.00003 -3.14042 D114 0.00062 0.00000 0.00001 0.00000 0.00000 0.00063 D115 -0.00084 0.00000 0.00002 0.00000 0.00001 -0.00083 D116 3.14023 0.00000 -0.00001 0.00000 -0.00001 3.14022 D117 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14118 0.00000 -0.00002 0.00000 -0.00002 3.14116 D119 -3.14037 0.00000 0.00001 0.00000 0.00002 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13177 0.00000 -0.00001 0.00000 -0.00002 3.13176 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.997730D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992917 7.927690 6.677275 2 9 0 -2.006959 10.812360 2.835644 3 9 0 2.412114 9.469357 -0.000039 4 8 0 1.072976 8.393423 4.471293 5 7 0 1.117238 11.169748 5.084404 6 7 0 2.151836 10.906609 5.914608 7 7 0 2.699539 12.550984 4.462254 8 7 0 -0.511401 7.358189 6.486240 9 7 0 3.789824 4.281867 11.978546 10 6 0 3.071518 11.759434 5.503000 11 6 0 1.463942 12.145407 4.227263 12 6 0 -0.104882 10.396155 5.145340 13 6 0 -0.064481 9.169029 4.193470 14 6 0 -1.365212 8.319477 4.372191 15 6 0 -1.373812 7.104279 3.433556 16 6 0 -1.499406 7.859329 5.800386 17 6 0 -2.209275 7.235638 8.040552 18 6 0 -0.890960 7.007084 7.765337 19 6 0 2.997865 4.744218 11.268400 20 6 0 0.109674 6.428946 8.681392 21 6 0 -0.108401 6.398410 10.064219 22 6 0 0.832827 5.843566 10.916351 23 6 0 2.017517 5.316143 10.389600 24 6 0 2.251283 5.348902 9.010511 25 6 0 1.300592 5.902573 8.167325 26 6 0 0.062494 9.652371 2.751389 27 6 0 1.188022 9.325415 1.997187 28 6 0 1.313324 9.799623 0.701616 29 6 0 0.353032 10.600221 0.105830 30 6 0 -0.775514 10.932557 0.846866 31 6 0 -0.899207 10.457741 2.141302 32 1 0 4.042633 11.816779 5.974017 33 1 0 0.794388 12.524818 3.468859 34 1 0 0.904573 7.946439 5.320442 35 1 0 -2.219796 8.957090 4.135881 36 1 0 -2.757795 7.022011 8.945767 37 1 0 -1.011582 6.825514 10.485842 38 1 0 0.658237 5.825398 11.985904 39 1 0 3.169997 4.940411 8.605399 40 1 0 1.475407 5.924245 7.098171 41 1 0 1.961312 8.705374 2.430205 42 1 0 0.485551 10.953746 -0.909403 43 1 0 -1.558821 11.555841 0.432534 44 1 0 -0.946231 11.045164 4.900759 45 1 0 -0.210240 10.061456 6.177648 46 1 0 -0.494657 6.482332 3.614675 47 1 0 -2.270435 6.502950 3.599966 48 1 0 -1.365092 7.426693 2.389984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904239 0.000000 3 F 8.727979 5.419683 0.000000 4 O 4.649166 4.244126 4.789962 0.000000 5 N 5.471887 3.865909 5.515396 2.843562 0.000000 6 N 5.993672 5.175372 6.092330 3.092442 1.352359 7 N 7.660628 5.274448 5.430570 4.464426 2.190562 8 N 2.553183 5.243553 7.421306 2.764412 4.375568 9 N 9.348855 12.642892 13.126106 8.980257 10.105189 10 C 7.269013 5.814006 5.996891 4.048286 2.083786 11 C 6.607215 3.969984 5.092185 3.780183 1.344174 12 C 4.096448 3.020897 5.802512 2.419219 1.447666 13 C 4.035585 2.883999 4.879471 1.404478 2.488594 14 C 2.848917 2.997879 5.891249 2.441321 3.846277 15 C 3.717690 3.808968 5.631732 2.953906 5.045658 16 C 1.733257 4.215175 7.178936 2.944299 4.279992 17 C 1.718009 6.318619 9.539279 4.985304 5.939843 18 C 2.539610 6.326726 8.790572 4.077954 5.343036 19 C 8.191605 11.531782 12.233060 7.951262 9.114056 20 C 3.986075 7.607051 9.482224 4.744687 6.035621 21 C 4.704309 8.679849 10.820028 6.054466 7.004743 22 C 6.078623 9.902077 11.610688 6.935288 7.903209 23 C 6.760619 10.171876 11.195958 6.737074 7.951120 24 C 6.292517 9.279601 9.909290 5.591245 7.112147 25 C 4.975496 7.966977 8.981273 4.462824 6.105830 26 C 5.265229 2.373880 3.622784 2.358833 2.976218 27 C 6.429394 3.622419 2.346920 2.646327 3.596872 28 C 7.599759 4.074799 1.344892 4.030586 4.596142 29 C 7.843576 3.614754 2.351570 4.944244 5.068981 30 C 6.923855 2.342251 3.608209 4.795892 4.647095 31 C 5.599984 1.354614 4.065353 3.685074 3.637974 32 H 8.069607 6.888818 6.622562 4.774558 3.125380 33 H 6.765441 3.343803 4.897564 4.260388 2.133173 34 H 4.126956 4.781709 5.735807 0.974274 3.238930 35 H 2.848871 2.275509 6.230798 3.357465 4.114772 36 H 2.453893 7.229391 10.618140 6.047850 6.865109 37 H 4.432344 8.683965 11.343073 6.555801 7.251192 38 H 6.777322 10.756408 12.649796 7.952115 8.740908 39 H 7.114985 9.724749 9.753938 5.780279 7.444184 40 H 4.914963 7.361364 7.989357 3.627572 5.630173 41 H 6.571665 4.511202 2.587079 2.247776 3.718921 42 H 8.877749 4.500885 2.596536 5.987671 6.030871 43 H 7.363212 2.555098 4.506535 5.765311 5.380543 44 H 4.130808 2.333247 6.146501 3.360560 2.075368 45 H 3.542016 3.867952 6.737295 2.709359 2.045897 46 H 4.208311 4.652213 5.517045 2.616016 5.170124 47 H 3.467231 4.384589 6.609530 3.938464 5.954737 48 H 4.613206 3.474672 4.914466 3.348222 5.237587 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473352 6.432090 0.000000 9 N 9.129161 11.227720 7.624285 0.000000 10 C 1.320055 1.359439 5.759776 9.917796 0.000000 11 C 2.203395 1.321520 5.649992 11.283944 2.088249 12 C 2.438260 3.602038 3.345520 9.962227 3.475049 13 C 3.300540 4.376035 2.955617 9.967319 4.273121 14 C 4.630543 5.868217 2.474323 10.036600 5.726832 15 C 5.748350 6.878736 3.182311 10.375260 6.761215 16 C 4.757156 6.436876 1.302955 8.885035 6.016029 17 C 6.083992 8.071777 2.305142 7.760268 7.402073 18 C 5.281108 7.384909 1.379648 6.862046 6.588189 19 C 8.206944 10.361382 6.482040 1.159860 9.080667 20 C 5.645794 7.873239 2.463315 5.387456 6.876685 21 C 6.530835 8.781840 3.726328 4.831207 7.723806 22 C 7.238206 9.493653 4.871028 3.508703 8.325479 23 C 7.162186 9.377714 5.079527 2.595294 8.155107 24 C 6.362595 8.529805 4.247541 3.509260 7.353253 25 C 5.553353 7.738603 2.868481 4.832016 6.673652 26 C 3.993046 4.275866 4.420604 11.308216 4.589696 27 C 4.333048 4.331921 5.187448 11.481912 4.665055 28 C 5.394793 4.861479 6.538509 12.796399 5.475892 29 C 6.088635 5.318835 7.208859 13.881446 6.153324 30 C 5.852525 5.269376 6.681946 13.747301 6.096143 31 C 4.873211 4.766494 5.351271 12.525966 5.363029 32 H 2.099298 2.151368 6.393796 9.638112 1.080837 33 H 3.231555 2.148748 6.124029 12.220215 3.147835 34 H 3.266697 5.015998 1.926163 8.129214 4.389523 35 H 5.106433 6.101021 3.316518 10.930721 6.141674 36 H 6.955753 8.969612 3.347921 7.718644 8.262972 37 H 6.896284 9.101486 4.065801 5.634874 8.114431 38 H 8.056686 10.295909 5.827847 3.491330 9.113986 39 H 6.623634 8.678007 4.887656 3.492276 7.492239 40 H 5.165495 7.236037 2.525482 5.645529 6.256323 41 H 4.125870 4.411681 4.937676 10.680904 4.472350 42 H 7.024660 6.025580 8.283567 14.883932 6.960982 43 H 6.651587 5.946645 7.440747 14.657049 6.869579 44 H 3.262684 3.968807 4.036906 10.875085 4.124947 45 H 2.522475 4.196087 2.737440 9.113429 3.756091 46 H 5.645161 6.910125 3.002215 9.651589 6.643130 47 H 6.656295 7.875462 3.486576 10.576415 7.732311 48 H 6.074666 6.861041 4.184829 11.331532 6.938805 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346050 1.553553 0.000000 14 C 4.760552 2.549270 1.563835 0.000000 15 C 5.839160 3.921330 2.560274 1.535518 0.000000 16 C 5.443034 2.968041 2.521211 1.506482 2.487521 17 C 7.220771 4.774892 4.810217 3.917145 4.683980 18 C 6.668275 4.355239 4.256208 3.668887 4.359693 19 C 10.329963 8.891754 8.888844 8.909356 9.277189 20 C 7.372329 5.318688 5.261163 4.931391 5.495143 21 C 8.340881 6.338561 6.491838 6.137529 6.787136 22 C 9.211699 7.410123 7.553873 7.333999 7.902586 23 C 9.215188 7.603509 7.587586 7.528086 7.942612 24 C 8.348164 6.779810 6.569628 6.589186 6.879324 25 C 7.384020 5.594643 5.322094 5.229816 5.568223 26 C 3.218305 2.512415 1.526217 2.538099 3.003514 27 C 3.605791 3.567766 2.533156 3.629264 3.682335 28 C 4.237401 4.702535 3.806447 4.778965 4.684984 29 C 4.539596 5.064384 4.351026 5.133809 5.126145 30 C 4.232405 4.383417 3.849072 4.427623 4.658823 31 C 3.575461 3.107891 2.562994 3.125092 3.625035 32 H 3.131899 4.461699 5.200896 6.636396 7.615738 33 H 1.080477 2.854905 3.538932 4.812980 5.838200 34 H 4.374845 2.655328 1.924541 2.488023 3.075810 35 H 4.872745 2.750050 2.166476 1.092111 2.154497 36 H 8.144724 5.732891 5.869237 4.953817 5.683893 37 H 8.579003 6.487877 6.781077 6.303468 7.067083 38 H 10.039332 8.262414 8.510242 8.263377 8.882985 39 H 8.601783 7.243064 6.914346 7.064437 7.216404 40 H 6.851650 5.129214 4.619217 4.608386 4.789565 41 H 3.912879 3.807867 2.725421 3.871174 3.833179 42 H 5.363081 6.108963 5.433881 6.185461 6.094006 43 H 4.887192 5.066492 4.698357 5.102198 5.371848 44 H 2.733691 1.090368 2.190348 2.807899 4.226829 45 H 3.309039 1.090314 2.180513 2.761906 4.198671 46 H 6.023437 4.220529 2.781797 2.169516 1.092033 47 H 6.795322 4.715384 3.510905 2.171528 1.092348 48 H 5.800456 4.242383 2.824868 2.173984 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734891 6.613659 5.702190 0.000000 20 C 3.596572 2.537509 1.474676 4.227595 0.000000 21 C 4.716932 3.034773 2.503545 3.719582 1.400250 22 C 5.972914 4.411628 3.775460 2.453547 2.420880 23 C 6.316440 5.202716 4.266763 1.435434 2.792161 24 C 5.538485 4.939350 3.764800 2.453791 2.421013 25 C 4.155873 3.756634 2.486853 3.720106 1.399864 26 C 3.866641 6.243139 5.748591 10.258940 6.749640 27 C 4.882213 7.240930 6.555027 10.498490 7.364168 28 C 6.137886 8.534794 7.909064 11.834345 8.745688 29 C 6.585742 8.991421 8.551386 12.879864 9.539341 30 C 5.874190 8.214134 7.955370 12.694183 9.079971 31 C 4.527790 6.848312 6.598248 11.451438 7.747375 32 H 6.812177 8.021458 7.119153 8.896244 7.199083 33 H 5.697745 7.609060 7.193435 11.235030 8.049782 34 H 2.452967 4.195269 3.175506 7.072078 3.772351 35 H 2.120052 4.267314 4.329121 9.790052 5.699090 36 H 3.489708 1.079779 2.208780 6.611399 2.940068 37 H 4.822887 2.753564 2.729224 4.584741 2.161139 38 H 6.859514 5.077125 4.648610 2.675373 3.403673 39 H 6.179928 5.875686 4.633380 2.675761 3.403981 40 H 3.778665 4.023023 2.686511 4.593599 2.150939 41 H 4.904129 7.143523 6.283572 9.740580 6.905652 42 H 7.650931 10.059230 9.629229 13.898520 10.611242 43 H 6.517788 8.773208 8.654896 13.585933 9.854572 44 H 3.356319 5.095691 4.951257 9.787986 6.059504 45 H 2.579465 3.930878 3.509035 8.029988 4.423371 46 H 2.771819 4.805807 4.202431 8.590592 5.102910 47 H 2.697424 4.501042 4.416721 9.468527 5.611710 48 H 3.440357 5.716473 5.412513 10.249748 6.538520 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426713 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005932 9.042511 8.998180 7.904888 6.702703 27 C 8.679003 9.581280 9.337822 8.132029 7.056849 28 C 10.062201 10.964582 10.698341 9.472403 8.421637 29 C 10.818395 11.820463 11.681092 10.510616 9.378351 30 C 10.293839 11.396451 11.419671 10.343297 9.121407 31 C 8.937346 10.064394 10.147794 9.122054 7.867759 32 H 7.957359 8.390995 8.115216 7.366320 6.878025 33 H 9.046915 10.005285 10.067655 9.182931 8.135475 34 H 5.091751 5.978412 5.818372 4.709292 3.526891 35 H 6.793382 8.061471 8.385721 7.534693 6.162447 36 H 2.942636 4.261983 5.272404 5.281511 4.281311 37 H 1.084398 2.133401 3.385690 3.873406 3.401983 38 H 2.146846 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147636 40 H 3.395692 3.872715 3.390748 2.142440 1.083569 41 H 8.239173 9.026522 8.651128 7.392592 6.419252 42 H 11.896397 12.887319 12.719943 11.529821 10.419483 43 H 11.021441 12.176225 12.282800 11.252763 9.998133 44 H 6.996828 8.149172 8.469525 7.717613 6.493451 45 H 5.341695 6.429143 6.724688 6.024315 4.851570 46 H 6.461646 7.448806 7.319195 6.159538 4.928049 47 H 6.817029 7.974616 8.117522 7.145052 5.828675 48 H 7.844139 8.946288 8.938138 7.824753 6.542666 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405790 1.385307 0.000000 29 C 2.825211 2.428903 1.384948 0.000000 30 C 2.443018 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378961 2.720498 2.394066 1.384310 32 H 5.559811 5.492803 6.270267 7.037670 7.091125 33 H 3.049817 3.543579 3.918369 3.899851 3.445974 34 H 3.196770 3.609148 4.993488 5.876984 5.634933 35 H 2.758456 4.040160 4.998697 5.055752 4.099517 36 H 7.296789 8.316123 9.604955 10.031217 9.209451 37 H 8.304609 9.118390 10.487211 11.129027 10.480143 38 H 10.013835 10.597418 11.981600 12.807351 12.337620 39 H 8.131948 8.174653 9.461974 10.592989 10.567294 40 H 5.898284 6.137637 7.480691 8.486301 8.320375 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908190 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162204 1.083386 44 H 2.752670 3.992907 4.928465 4.987726 4.059048 45 H 3.461356 4.469134 5.690055 6.121644 5.430984 46 H 3.332390 3.678422 4.770652 5.476091 5.248252 47 H 4.010174 4.743009 5.666729 5.989925 5.425474 48 H 2.668755 3.205904 3.956677 4.270900 3.875551 31 32 33 34 35 31 C 0.000000 32 H 6.399881 0.000000 33 H 2.983870 4.162719 0.000000 34 H 4.434771 5.025348 4.939844 0.000000 35 H 2.823872 7.125629 4.717935 3.490886 0.000000 36 H 7.845975 8.835549 8.537881 5.235502 5.212387 37 H 9.101486 8.415128 9.218549 5.622231 6.806278 38 H 10.990924 9.137482 10.837011 6.999134 8.928238 39 H 9.422521 7.414182 9.463128 4.995928 8.072186 40 H 7.124741 6.525054 7.563283 2.752351 5.623863 41 H 3.367020 5.154740 4.126581 3.169567 4.522649 42 H 3.386794 7.796097 4.661848 6.930400 6.063037 43 H 2.135603 7.883680 3.961790 6.556503 4.572217 44 H 2.821680 5.161012 2.696196 3.633690 2.562627 45 H 4.113856 4.605383 3.796705 2.539864 3.070302 46 H 4.258916 7.389846 6.180173 2.647847 3.061403 47 H 4.432645 8.586485 6.758197 3.889007 2.512483 48 H 3.076710 7.833367 5.640763 3.742873 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726901 2.457379 0.000000 39 H 6.291871 4.957346 4.303482 0.000000 40 H 4.747494 4.298106 4.956559 2.472105 0.000000 41 H 8.219260 8.790066 10.064972 7.332728 5.455336 42 H 11.095143 12.212097 13.878714 11.571426 9.507730 43 H 9.719479 11.124049 13.085628 11.529152 9.238621 44 H 5.985783 7.000205 8.945364 8.242311 6.075916 45 H 4.836397 5.447385 7.241151 6.598870 4.561281 46 H 5.816665 6.899125 8.475742 6.380795 4.040713 47 H 5.393007 7.007428 8.908431 7.556070 5.157874 48 H 6.714289 8.125842 9.936784 8.085791 5.700246 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475719 5.984676 4.538842 0.000000 45 H 4.538495 7.176810 6.087544 1.771951 0.000000 46 H 3.518048 6.435964 6.082676 4.762076 4.411333 47 H 4.911893 6.909374 6.005891 4.906861 4.853021 48 H 3.563931 5.172131 4.573729 4.424112 4.756265 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319098 0.0729732 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769552534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344989547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000009 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1282 226. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000929 0.000001851 0.000001509 2 9 0.000000675 0.000001779 0.000001191 3 9 -0.000001279 -0.000000582 -0.000000785 4 8 -0.000000240 -0.000000663 -0.000000397 5 7 0.000002814 0.000000341 -0.000000626 6 7 0.000001459 -0.000001121 -0.000000104 7 7 0.000002156 -0.000001328 -0.000000908 8 7 -0.000000422 0.000000824 -0.000000481 9 7 -0.000000559 -0.000002864 -0.000002375 10 6 0.000001503 -0.000002372 -0.000000259 11 6 0.000000864 -0.000000363 0.000000312 12 6 0.000000708 0.000000168 0.000000439 13 6 -0.000000179 0.000000052 -0.000000362 14 6 -0.000000925 0.000000965 0.000000889 15 6 -0.000001525 0.000001862 0.000000955 16 6 -0.000000613 0.000000672 0.000000349 17 6 -0.000000841 0.000001314 0.000001109 18 6 -0.000000066 0.000000362 -0.000000004 19 6 0.000001189 -0.000002987 -0.000000582 20 6 0.000000538 -0.000000384 -0.000000019 21 6 0.000000210 -0.000000550 -0.000000246 22 6 -0.000000038 -0.000000968 -0.000000356 23 6 -0.000000430 -0.000001602 -0.000001759 24 6 -0.000000821 -0.000001987 -0.000001483 25 6 -0.000000738 -0.000000630 -0.000000553 26 6 -0.000000609 0.000000569 0.000001032 27 6 -0.000000429 -0.000000050 -0.000000522 28 6 -0.000001493 0.000000154 -0.000000261 29 6 -0.000000662 0.000000625 0.000000087 30 6 -0.000000010 0.000001621 0.000000194 31 6 -0.000000749 0.000001448 0.000001425 32 1 0.000002516 -0.000002402 -0.000000943 33 1 0.000001939 -0.000000098 0.000000594 34 1 -0.000000103 -0.000000319 -0.000000220 35 1 -0.000000247 0.000001477 0.000001147 36 1 0.000000538 0.000001453 0.000000901 37 1 0.000001212 0.000000270 0.000000353 38 1 0.000000958 -0.000001161 -0.000000429 39 1 -0.000000934 -0.000002190 -0.000001546 40 1 -0.000001040 -0.000000974 -0.000000814 41 1 -0.000001052 -0.000000667 -0.000000548 42 1 -0.000001075 0.000000690 0.000000402 43 1 -0.000000210 0.000001903 0.000001167 44 1 0.000001736 0.000000914 0.000000900 45 1 0.000001230 0.000000590 0.000000434 46 1 -0.000001959 0.000000704 -0.000000026 47 1 -0.000002071 0.000001981 0.000000785 48 1 -0.000001858 0.000001672 0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002987 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 0.000001016 RMS 0.000000212 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 DE= -7.64D-10 DEPred=-7.00D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00218 0.00277 0.00414 0.00553 0.00809 Eigenvalues --- 0.00849 0.00880 0.01092 0.01379 0.01571 Eigenvalues --- 0.01630 0.01718 0.01936 0.01986 0.02060 Eigenvalues --- 0.02068 0.02102 0.02133 0.02173 0.02191 Eigenvalues --- 0.02224 0.02228 0.02256 0.02311 0.02334 Eigenvalues --- 0.02415 0.02432 0.02488 0.02648 0.02715 Eigenvalues --- 0.02762 0.03103 0.03672 0.04465 0.04507 Eigenvalues --- 0.05095 0.05154 0.05426 0.05554 0.05632 Eigenvalues --- 0.05885 0.05916 0.06285 0.06979 0.07299 Eigenvalues --- 0.07760 0.08658 0.08905 0.09103 0.10677 Eigenvalues --- 0.12421 0.13463 0.14288 0.14397 0.15041 Eigenvalues --- 0.15170 0.15303 0.15516 0.15639 0.15902 Eigenvalues --- 0.15930 0.15973 0.16085 0.16598 0.16993 Eigenvalues --- 0.17670 0.18525 0.19420 0.20160 0.20861 Eigenvalues --- 0.21615 0.21811 0.22013 0.22175 0.22433 Eigenvalues --- 0.22847 0.23076 0.23323 0.24289 0.24496 Eigenvalues --- 0.24787 0.24831 0.26233 0.26453 0.28285 Eigenvalues --- 0.28702 0.29396 0.30260 0.30898 0.32180 Eigenvalues --- 0.32544 0.32893 0.34062 0.34237 0.34439 Eigenvalues --- 0.34667 0.34824 0.35045 0.35214 0.35352 Eigenvalues --- 0.35470 0.35510 0.35553 0.35615 0.35706 Eigenvalues --- 0.36040 0.36258 0.36454 0.36686 0.37498 Eigenvalues --- 0.38186 0.38736 0.39562 0.40303 0.41934 Eigenvalues --- 0.42317 0.43112 0.43724 0.44251 0.44830 Eigenvalues --- 0.45640 0.46893 0.46943 0.47069 0.47726 Eigenvalues --- 0.48691 0.49143 0.49639 0.50829 0.50893 Eigenvalues --- 0.51686 0.53654 0.53925 0.55076 0.60371 Eigenvalues --- 0.61710 0.65203 1.26829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 137 136 135 134 133 RFO step: Lambda=-2.29368481D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07653 0.00823 0.58310 0.01359 0.31856 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 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00001 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 -0.00001 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 -0.00001 0.00000 -0.00001 -0.84896 D7 -2.94998 0.00000 -0.00001 0.00000 -0.00001 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08131 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06782 0.00000 -0.00001 0.00000 -0.00001 0.06781 D14 -1.58260 0.00000 0.00001 0.00000 0.00001 -1.58259 D15 2.55896 0.00000 0.00001 0.00000 0.00001 2.55897 D16 0.51526 0.00000 0.00001 0.00000 0.00001 0.51527 D17 1.48599 0.00000 0.00001 0.00000 0.00001 1.48600 D18 -0.65563 0.00000 0.00002 0.00000 0.00002 -0.65562 D19 -2.69934 0.00000 0.00002 0.00000 0.00002 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 -0.00001 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95273 0.00000 -0.00001 0.00000 -0.00001 0.95272 D31 3.07486 0.00000 -0.00001 0.00000 -0.00001 3.07485 D32 -1.09202 0.00000 -0.00001 0.00000 -0.00001 -1.09202 D33 3.07682 0.00000 -0.00001 0.00000 -0.00001 3.07681 D34 -1.08424 0.00000 -0.00001 0.00000 -0.00001 -1.08424 D35 1.03208 0.00000 -0.00001 0.00000 -0.00001 1.03207 D36 -1.11122 0.00000 -0.00001 0.00000 -0.00001 -1.11122 D37 1.01091 0.00000 -0.00001 0.00000 -0.00001 1.01091 D38 3.12723 0.00000 -0.00001 0.00000 -0.00001 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00001 0.00000 0.00000 1.00705 D55 3.10351 0.00000 0.00001 0.00000 0.00001 3.10352 D56 -1.08917 0.00000 0.00001 0.00000 0.00001 -1.08916 D57 -1.13154 0.00000 0.00001 0.00000 0.00000 -1.13154 D58 0.96492 0.00000 0.00001 0.00000 0.00001 0.96493 D59 3.05543 0.00000 0.00001 0.00000 0.00000 3.05543 D60 3.08501 0.00000 0.00001 0.00000 0.00000 3.08502 D61 -1.10171 0.00000 0.00001 0.00000 0.00001 -1.10170 D62 0.98880 0.00000 0.00001 0.00000 0.00000 0.98880 D63 2.36970 0.00000 -0.00001 0.00000 -0.00001 2.36969 D64 -0.78749 0.00000 0.00000 0.00000 -0.00001 -0.78750 D65 -1.76454 0.00000 -0.00001 0.00000 -0.00002 -1.76456 D66 1.36145 0.00000 -0.00001 0.00000 -0.00001 1.36144 D67 0.30967 0.00000 -0.00001 0.00000 -0.00002 0.30966 D68 -2.84752 0.00000 -0.00001 0.00000 -0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 0.00000 0.00000 0.00000 2.83197 D74 -0.30741 0.00000 0.00000 0.00000 0.00000 -0.30740 D75 -0.32082 0.00000 0.00000 0.00000 0.00001 -0.32081 D76 2.82299 0.00000 0.00000 0.00000 0.00000 2.82300 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 -0.00001 0.00000 -0.00001 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11604 0.00000 0.00000 0.00000 0.00001 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00001 0.00000 0.00001 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.218998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927704 6.677279 2 9 0 -2.006961 10.812356 2.835641 3 9 0 2.412113 9.469357 -0.000042 4 8 0 1.072979 8.393427 4.471292 5 7 0 1.117236 11.169752 5.084404 6 7 0 2.151831 10.906609 5.914610 7 7 0 2.699537 12.550992 4.462266 8 7 0 -0.511400 7.358186 6.486239 9 7 0 3.789824 4.281855 11.978542 10 6 0 3.071514 11.759435 5.503009 11 6 0 1.463940 12.145417 4.227271 12 6 0 -0.104885 10.396159 5.145335 13 6 0 -0.064480 9.169030 4.193469 14 6 0 -1.365209 8.319475 4.372191 15 6 0 -1.373802 7.104278 3.433556 16 6 0 -1.499404 7.859328 5.800386 17 6 0 -2.209272 7.235652 8.040557 18 6 0 -0.890958 7.007088 7.765339 19 6 0 2.997864 4.744207 11.268398 20 6 0 0.109675 6.428946 8.681394 21 6 0 -0.108399 6.398412 10.064221 22 6 0 0.832827 5.843563 10.916352 23 6 0 2.017514 5.316134 10.389598 24 6 0 2.251278 5.348890 9.010509 25 6 0 1.300588 5.902567 8.167325 26 6 0 0.062494 9.652372 2.751388 27 6 0 1.188023 9.325417 1.997185 28 6 0 1.313322 9.799621 0.701613 29 6 0 0.353026 10.600213 0.105824 30 6 0 -0.775519 10.932549 0.846861 31 6 0 -0.899210 10.457739 2.141300 32 1 0 4.042628 11.816778 5.974028 33 1 0 0.794387 12.524832 3.468869 34 1 0 0.904582 7.946446 5.320444 35 1 0 -2.219796 8.957083 4.135878 36 1 0 -2.757791 7.022032 8.945773 37 1 0 -1.011574 6.825524 10.485846 38 1 0 0.658240 5.825397 11.985906 39 1 0 3.169990 4.940396 8.605397 40 1 0 1.475401 5.924238 7.098170 41 1 0 1.961315 8.705379 2.430205 42 1 0 0.485541 10.953732 -0.909411 43 1 0 -1.558830 11.555828 0.432528 44 1 0 -0.946230 11.045169 4.900746 45 1 0 -0.210251 10.061468 6.177646 46 1 0 -0.494647 6.482331 3.614678 47 1 0 -2.270426 6.502948 3.599961 48 1 0 -1.365077 7.426694 2.389984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904232 0.000000 3 F 8.727977 5.419683 0.000000 4 O 4.649165 4.244126 4.789961 0.000000 5 N 5.471876 3.865912 5.515400 2.843562 0.000000 6 N 5.993655 5.175373 6.092334 3.092437 1.352358 7 N 7.660616 5.274457 5.430587 4.464428 2.190561 8 N 2.553183 5.243554 7.421308 2.764416 4.375572 9 N 9.348856 12.642895 13.126108 8.980260 10.105196 10 C 7.268997 5.814011 5.996902 4.048283 2.083785 11 C 6.607204 3.969992 5.092201 3.780189 1.344173 12 C 4.096439 3.020894 5.802512 2.419222 1.447666 13 C 4.035579 2.883999 4.879471 1.404478 2.488596 14 C 2.848917 2.997881 5.891248 2.441322 3.846279 15 C 3.717698 3.808968 5.631727 2.953902 5.045656 16 C 1.733256 4.215175 7.178936 2.944301 4.279993 17 C 1.718008 6.318615 9.539280 4.985305 5.939835 18 C 2.539609 6.326725 8.790574 4.077957 5.343036 19 C 8.191606 11.531786 12.233065 7.951266 9.114065 20 C 3.986074 7.607053 9.482228 4.744692 6.035624 21 C 4.704309 8.679851 10.820031 6.054470 7.004745 22 C 6.078622 9.902080 11.610692 6.935292 7.903214 23 C 6.760619 10.171879 11.195963 6.737079 7.951128 24 C 6.292516 9.279604 9.909295 5.591251 7.112158 25 C 4.975495 7.966980 8.981278 4.462830 6.105838 26 C 5.265224 2.373880 3.622785 2.358833 2.976220 27 C 6.429391 3.622419 2.346920 2.646326 3.596874 28 C 7.599756 4.074800 1.344893 4.030586 4.596146 29 C 7.843571 3.614754 2.351570 4.944244 5.068989 30 C 6.923849 2.342252 3.608209 4.795892 4.647101 31 C 5.599978 1.354613 4.065354 3.685075 3.637977 32 H 8.069589 6.888822 6.622573 4.774554 3.125379 33 H 6.765434 3.343816 4.897582 4.260396 2.133173 34 H 4.126960 4.781712 5.735806 0.974274 3.238926 35 H 2.848867 2.275512 6.230798 3.357466 4.114777 36 H 2.453893 7.229386 10.618140 6.047851 6.865099 37 H 4.432345 8.683966 11.343074 6.555803 7.251188 38 H 6.777323 10.756412 12.649800 7.952120 8.740912 39 H 7.114984 9.724753 9.753944 5.780286 7.444197 40 H 4.914960 7.361366 7.989362 3.627579 5.630183 41 H 6.571663 4.511202 2.587079 2.247775 3.718921 42 H 8.877743 4.500886 2.596537 5.987671 6.030880 43 H 7.363205 2.555098 4.506536 5.765311 5.380551 44 H 4.130805 2.333240 6.146493 3.360561 2.075366 45 H 3.542001 3.867944 6.737300 2.709370 2.045897 46 H 4.208319 4.652216 5.517044 2.616014 5.170124 47 H 3.467247 4.384587 6.609521 3.938463 5.954737 48 H 4.613214 3.474671 4.914454 3.348213 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473350 6.432093 0.000000 9 N 9.129165 11.227723 7.624286 0.000000 10 C 1.320055 1.359439 5.759775 9.917797 0.000000 11 C 2.203396 1.321520 5.649999 11.283951 2.088249 12 C 2.438259 3.602037 3.345528 9.962238 3.475048 13 C 3.300537 4.376039 2.955619 9.967322 4.273120 14 C 4.630539 5.868221 2.474321 10.036599 5.726831 15 C 5.748342 6.878738 3.182307 10.375254 6.761210 16 C 4.757151 6.436877 1.302955 8.885036 6.016025 17 C 6.083978 8.071767 2.305144 7.760271 7.402058 18 C 5.281101 7.384905 1.379649 6.862048 6.588180 19 C 8.206949 10.361386 6.482042 1.159860 9.080669 20 C 5.645791 7.873238 2.463316 5.387457 6.876680 21 C 6.530831 8.781837 3.726330 4.831209 7.723799 22 C 7.238206 9.493653 4.871030 3.508705 8.325475 23 C 7.162190 9.377718 5.079527 2.595296 8.155109 24 C 6.362603 8.529814 4.247540 3.509260 7.353260 25 C 5.553356 7.738609 2.868480 4.832016 6.673654 26 C 3.993045 4.275874 4.420605 11.308219 4.589699 27 C 4.333048 4.331932 5.187450 11.481915 4.665060 28 C 5.394798 4.861496 6.538510 12.796403 5.475903 29 C 6.088643 5.318857 7.208860 13.881450 6.153339 30 C 5.852531 5.269395 6.681947 13.747305 6.096155 31 C 4.873213 4.766506 5.351272 12.525969 5.363036 32 H 2.099299 2.151369 6.393792 9.638110 1.080838 33 H 3.231555 2.148748 6.124038 12.220223 3.147835 34 H 3.266684 5.015992 1.926170 8.129214 4.389511 35 H 5.106433 6.101029 3.316517 10.930721 6.141676 36 H 6.955736 8.969597 3.347922 7.718647 8.262954 37 H 6.896274 9.101476 4.065804 5.634875 8.114416 38 H 8.056684 10.295906 5.827850 3.491332 9.113981 39 H 6.623645 8.678020 4.887655 3.492274 7.492249 40 H 5.165500 7.236047 2.525479 5.645530 6.256328 41 H 4.125868 4.411687 4.937678 10.680906 4.472351 42 H 7.024671 6.025606 8.283567 14.883936 6.961001 43 H 6.651594 5.946665 7.440748 14.657054 6.869594 44 H 3.262683 3.968802 4.036918 10.875101 4.124944 45 H 2.522475 4.196085 2.737454 9.113448 3.756089 46 H 5.645154 6.910128 3.002210 9.651581 6.643127 47 H 6.656289 7.875465 3.486575 10.576413 7.732307 48 H 6.074655 6.861040 4.184825 11.331524 6.938797 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346056 1.553553 0.000000 14 C 4.760559 2.549272 1.563835 0.000000 15 C 5.839165 3.921329 2.560271 1.535517 0.000000 16 C 5.443037 2.968044 2.521211 1.506481 2.487521 17 C 7.220764 4.774888 4.810215 3.917145 4.683986 18 C 6.668275 4.355242 4.256209 3.668887 4.359694 19 C 10.329971 8.891766 8.888848 8.909356 9.277184 20 C 7.372332 5.318695 5.261165 4.931391 5.495141 21 C 8.340881 6.338567 6.491840 6.137529 6.787136 22 C 9.211703 7.410132 7.553876 7.333999 7.902585 23 C 9.215196 7.603520 7.587590 7.528085 7.942607 24 C 8.348176 6.779822 6.569633 6.589184 6.879317 25 C 7.384029 5.594653 5.322097 5.229815 5.568217 26 C 3.218316 2.512412 1.526217 2.538100 3.003511 27 C 3.605803 3.567765 2.533157 3.629265 3.682331 28 C 4.237418 4.702535 3.806447 4.778964 4.684978 29 C 4.539616 5.064385 4.351027 5.133808 5.126138 30 C 4.232422 4.383417 3.849073 4.427623 4.658819 31 C 3.575474 3.107889 2.562995 3.125092 3.625033 32 H 3.131900 4.461699 5.200894 6.636394 7.615732 33 H 1.080477 2.854905 3.538942 4.812991 5.838210 34 H 4.374845 2.655330 1.924543 2.488029 3.075813 35 H 4.872755 2.750054 2.166477 1.092111 2.154495 36 H 8.144712 5.732885 5.869235 4.953817 5.683901 37 H 8.578997 6.487879 6.781078 6.303470 7.067087 38 H 10.039333 8.262422 8.510245 8.263379 8.882985 39 H 8.601797 7.243078 6.914351 7.064435 7.216396 40 H 6.851662 5.129225 4.619221 4.608383 4.789556 41 H 3.912888 3.807867 2.725421 3.871175 3.833176 42 H 5.363104 6.108964 5.433881 6.185459 6.093998 43 H 4.887211 5.066492 4.698358 5.102197 5.371844 44 H 2.733685 1.090367 2.190348 2.807904 4.226829 45 H 3.309036 1.090314 2.180517 2.761908 4.198673 46 H 6.023444 4.220530 2.781797 2.169516 1.092033 47 H 6.795327 4.715384 3.510903 2.171526 1.092348 48 H 5.800458 4.242377 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613661 5.702192 0.000000 20 C 3.596573 2.537510 1.474676 4.227597 0.000000 21 C 4.716934 3.034774 2.503547 3.719584 1.400250 22 C 5.972916 4.411629 3.775461 2.453549 2.420880 23 C 6.316441 5.202717 4.266764 1.435436 2.792161 24 C 5.538484 4.939350 3.764800 2.453792 2.421013 25 C 4.155872 3.756635 2.486853 3.720107 1.399863 26 C 3.866641 6.243137 5.748591 10.258944 6.749642 27 C 4.882214 7.240930 6.555029 10.498495 7.364171 28 C 6.137886 8.534793 7.909065 11.834349 8.745691 29 C 6.585740 8.991419 8.551386 12.879869 9.539344 30 C 5.874190 8.214132 7.955370 12.694189 9.079973 31 C 4.527789 6.848309 6.598248 11.451443 7.747376 32 H 6.812172 8.021441 7.119142 8.896243 7.199075 33 H 5.697752 7.609056 7.193438 11.235038 8.049787 34 H 2.452974 4.195274 3.175511 7.072080 3.772356 35 H 2.120051 4.267312 4.329120 9.790053 5.699090 36 H 3.489708 1.079779 2.208781 6.611402 2.940069 37 H 4.822890 2.753566 2.729226 4.584742 2.161139 38 H 6.859516 5.077127 4.648612 2.675375 3.403673 39 H 6.179927 5.875688 4.633381 2.675760 3.403981 40 H 3.778662 4.023023 2.686510 4.593600 2.150938 41 H 4.904131 7.143524 6.283575 9.740584 6.905656 42 H 7.650929 10.059228 9.629228 13.898525 10.611244 43 H 6.517787 8.773204 8.654895 13.585938 9.854573 44 H 3.356328 5.095695 4.951267 9.788002 6.059517 45 H 2.579469 3.930873 3.509041 8.030008 4.423384 46 H 2.771818 4.805813 4.202431 8.590585 5.102908 47 H 2.697427 4.501054 4.416726 9.468526 5.611713 48 H 3.440356 5.716479 5.412513 10.249742 6.538518 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005934 9.042514 8.998184 7.904892 6.702707 27 C 8.679006 9.581284 9.337827 8.132035 7.056854 28 C 10.062204 10.964586 10.698346 9.472408 8.421641 29 C 10.818397 11.820467 11.681097 10.510621 9.378355 30 C 10.293842 11.396456 11.419675 10.343302 9.121410 31 C 8.937348 10.064398 10.147798 9.122058 7.867762 32 H 7.957349 8.390989 8.115216 7.366324 6.878024 33 H 9.046918 10.005290 10.067664 9.182943 8.135485 34 H 5.091755 5.978415 5.818375 4.709296 3.526896 35 H 6.793383 8.061473 8.385721 7.534692 6.162446 36 H 2.942635 4.261984 5.272405 5.281511 4.281311 37 H 1.084397 2.133400 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239176 9.026526 8.651132 7.392598 6.419257 42 H 11.896399 12.887323 12.719947 11.529826 10.419486 43 H 11.021443 12.176229 12.282804 11.252767 9.998136 44 H 6.996841 8.149188 8.469541 7.717629 6.493465 45 H 5.341706 6.429158 6.724707 6.024336 4.851589 46 H 6.461644 7.448802 7.319188 6.159529 4.928042 47 H 6.817034 7.974619 8.117520 7.145047 5.828672 48 H 7.844139 8.946285 8.938132 7.824745 6.542659 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559814 5.492807 6.270278 7.037685 7.091138 33 H 3.049832 3.543594 3.918389 3.899876 3.445997 34 H 3.196771 3.609148 4.993488 5.876985 5.634935 35 H 2.758457 4.040161 4.998697 5.055751 4.099517 36 H 7.296787 8.316123 9.604953 10.031214 9.209448 37 H 8.304609 9.118391 10.487212 11.129028 10.480144 38 H 10.013838 10.597421 11.981604 12.807356 12.337624 39 H 8.131953 8.174660 9.461981 10.592995 10.567299 40 H 5.898288 6.137642 7.480696 8.486305 8.320378 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752661 3.992899 4.928456 4.987718 4.059040 45 H 3.461356 4.469137 5.690059 6.121646 5.430983 46 H 3.332392 3.678423 4.770651 5.476089 5.248251 47 H 4.010170 4.743004 5.666721 5.989914 5.425465 48 H 2.668748 3.205894 3.956665 4.270888 3.875543 31 32 33 34 35 31 C 0.000000 32 H 6.399887 0.000000 33 H 2.983888 4.162719 0.000000 34 H 4.434773 5.025333 4.939847 0.000000 35 H 2.823873 7.125631 4.717949 3.490891 0.000000 36 H 7.845971 8.835528 8.537872 5.235506 5.212385 37 H 9.101487 8.415111 9.218546 5.622233 6.806280 38 H 10.990928 9.137473 10.837014 6.999136 8.928241 39 H 9.422527 7.414191 9.463143 4.995931 8.072185 40 H 7.124743 6.525058 7.563297 2.752358 5.623860 41 H 3.367021 5.154740 4.126592 3.169566 4.522650 42 H 3.386795 7.796117 4.661875 6.930401 6.063035 43 H 2.135603 7.883695 3.961814 6.556505 4.572216 44 H 2.821671 5.161010 2.696187 3.633694 2.562635 45 H 4.113852 4.605384 3.796700 2.539875 3.070302 46 H 4.258918 7.389840 6.180186 2.647851 3.061402 47 H 4.432640 8.586480 6.758207 3.889014 2.512478 48 H 3.076704 7.833357 5.640771 3.742871 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726902 2.457379 0.000000 39 H 6.291872 4.957346 4.303482 0.000000 40 H 4.747494 4.298106 4.956559 2.472106 0.000000 41 H 8.219261 8.790068 10.064975 7.332734 5.455343 42 H 11.095139 12.212098 13.878718 11.571432 9.507733 43 H 9.719473 11.124050 13.085632 11.529157 9.238623 44 H 5.985785 7.000216 8.945380 8.242327 6.075929 45 H 4.836389 5.447389 7.241164 6.598893 4.561301 46 H 5.816672 6.899127 8.475740 6.380784 4.040703 47 H 5.393022 7.007438 8.908436 7.556063 5.157868 48 H 6.714296 8.125844 9.936783 8.085781 5.700237 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475713 5.984668 4.538835 0.000000 45 H 4.538501 7.176812 6.087541 1.771950 0.000000 46 H 3.518049 6.435960 6.082675 4.762078 4.411339 47 H 4.911890 6.909361 6.005880 4.906863 4.853024 48 H 3.563921 5.172117 4.573722 4.424107 4.756263 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319098 0.0729731 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4764904856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4340342206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000011 0.000003 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3660 3590. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2802 2683. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000077 0.000001887 0.000001212 2 9 0.000000426 0.000001862 0.000001238 3 9 -0.000001564 -0.000000559 -0.000000701 4 8 -0.000000425 -0.000000328 -0.000000296 5 7 0.000001475 -0.000000444 0.000000060 6 7 0.000001638 -0.000001157 -0.000000413 7 7 0.000002196 -0.000001360 -0.000000343 8 7 -0.000000351 0.000000522 0.000000232 9 7 -0.000000074 -0.000003108 -0.000001902 10 6 0.000002111 -0.000001731 -0.000000634 11 6 0.000001770 -0.000000640 0.000000042 12 6 0.000001065 0.000000371 0.000000483 13 6 -0.000000099 0.000000475 0.000000226 14 6 -0.000000544 0.000001255 0.000000652 15 6 -0.000001730 0.000001359 0.000000475 16 6 -0.000000282 0.000001066 0.000000652 17 6 0.000000211 0.000001195 0.000000835 18 6 0.000000032 0.000000402 0.000000213 19 6 -0.000000233 -0.000002419 -0.000001792 20 6 -0.000000098 -0.000000302 -0.000000206 21 6 0.000000476 -0.000000364 -0.000000150 22 6 0.000000576 -0.000001133 -0.000000614 23 6 0.000000016 -0.000001800 -0.000001071 24 6 -0.000000591 -0.000001694 -0.000001074 25 6 -0.000000571 -0.000001010 -0.000000729 26 6 -0.000000327 0.000000526 0.000000218 27 6 -0.000000905 -0.000000090 -0.000000192 28 6 -0.000001086 0.000000037 -0.000000196 29 6 -0.000000793 0.000000760 0.000000260 30 6 -0.000000365 0.000001349 0.000000858 31 6 -0.000000110 0.000001302 0.000000712 32 1 0.000002282 -0.000002413 -0.000001012 33 1 0.000001734 -0.000000004 0.000000371 34 1 -0.000000430 -0.000000350 -0.000000305 35 1 -0.000000244 0.000001808 0.000001097 36 1 0.000000401 0.000001454 0.000001021 37 1 0.000000913 0.000000128 0.000000299 38 1 0.000000881 -0.000001120 -0.000000519 39 1 -0.000001034 -0.000002207 -0.000001631 40 1 -0.000000981 -0.000000947 -0.000000837 41 1 -0.000001104 -0.000000603 -0.000000633 42 1 -0.000000987 0.000000821 0.000000280 43 1 -0.000000062 0.000001923 0.000001184 44 1 0.000001399 0.000000882 0.000000878 45 1 0.000001262 0.000000221 0.000000417 46 1 -0.000002013 0.000000771 0.000000039 47 1 -0.000002017 0.000001907 0.000000755 48 1 -0.000001920 0.000001501 0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003108 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000047 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 128 129 130 131 132 134 135 136 137 138 DE= 9.96D-11 DEPred=-3.22D-11 R=-3.09D+00 Trust test=-3.09D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00003 0.00075 0.00189 0.00356 Eigenvalues --- 0.00422 0.00538 0.00871 0.00995 0.01053 Eigenvalues --- 0.01189 0.01440 0.01606 0.01797 0.01840 Eigenvalues --- 0.01924 0.02047 0.02082 0.02116 0.02133 Eigenvalues --- 0.02156 0.02192 0.02223 0.02227 0.02236 Eigenvalues --- 0.02243 0.02292 0.02372 0.02419 0.02523 Eigenvalues --- 0.02624 0.02695 0.03037 0.03269 0.04129 Eigenvalues --- 0.04314 0.04538 0.04892 0.04961 0.05326 Eigenvalues --- 0.05432 0.05666 0.05851 0.06508 0.06787 Eigenvalues --- 0.07197 0.07971 0.08285 0.08565 0.09463 Eigenvalues --- 0.12106 0.12593 0.13069 0.13559 0.14155 Eigenvalues --- 0.14634 0.15091 0.15173 0.15349 0.15508 Eigenvalues --- 0.15796 0.15873 0.15952 0.16037 0.16562 Eigenvalues --- 0.16706 0.17823 0.18554 0.19046 0.19493 Eigenvalues --- 0.19642 0.20549 0.21690 0.21762 0.21868 Eigenvalues --- 0.22206 0.22506 0.23037 0.23320 0.24088 Eigenvalues --- 0.24636 0.24728 0.25160 0.25832 0.27039 Eigenvalues --- 0.27659 0.28398 0.29085 0.29941 0.30698 Eigenvalues --- 0.31295 0.32661 0.33101 0.33843 0.33991 Eigenvalues --- 0.34444 0.34705 0.34824 0.35086 0.35225 Eigenvalues --- 0.35398 0.35475 0.35493 0.35565 0.35619 Eigenvalues --- 0.35839 0.35967 0.36221 0.36390 0.36879 Eigenvalues --- 0.37621 0.37692 0.38351 0.39466 0.40961 Eigenvalues --- 0.41151 0.42168 0.43269 0.43703 0.44114 Eigenvalues --- 0.44956 0.45497 0.46481 0.47312 0.47655 Eigenvalues --- 0.48270 0.48770 0.48936 0.49463 0.50441 Eigenvalues --- 0.50586 0.52966 0.53326 0.54766 0.60322 Eigenvalues --- 0.61266 0.63214 1.26499 Eigenvalue 1 is 1.54D-10 Eigenvector: D74 D73 D60 D61 D57 1 -0.23405 -0.22365 0.19719 0.19260 0.18929 D58 D62 D59 D54 D55 1 0.18469 0.17770 0.16980 0.16610 0.16150 Eigenvalue 2 is 2.55D-05 Eigenvector: D18 D19 D17 D15 D16 1 0.38103 0.36221 0.35072 0.25755 0.23873 D14 D30 D73 D5 D33 1 0.22724 0.16518 -0.14554 -0.14473 0.13440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 138 137 136 135 134 RFO step: Lambda=-1.72064365D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.50721 0.12824 0.01459 0.28659 0.06337 Iteration 1 RMS(Cart)= 0.00007726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 -0.00001 -0.00001 3.27537 R2 3.24657 0.00000 0.00000 -0.00001 -0.00001 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00001 0.00001 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00001 0.00001 2.46224 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78673 0.00000 0.00000 0.00001 0.00001 2.78675 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00001 0.00001 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00001 0.00001 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 -0.00001 -0.00001 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 -0.00001 -0.00001 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90063 0.00000 0.00000 0.00001 0.00001 1.90064 A17 1.86029 0.00000 0.00000 -0.00001 -0.00001 1.86028 A18 1.93134 0.00000 0.00000 0.00001 0.00001 1.93135 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90808 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 -0.00001 -0.00001 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00001 0.00001 1.88996 A33 1.92286 0.00000 0.00000 0.00001 0.00001 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 -0.00001 -0.00001 1.92876 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 -0.00001 -0.00001 2.14639 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00001 0.00001 2.10973 A44 2.24729 0.00000 0.00000 -0.00001 -0.00001 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09285 0.00000 0.00000 0.00001 0.00001 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 -0.00001 -0.00001 2.08526 A65 2.09157 0.00000 0.00000 0.00001 0.00001 2.09158 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05169 0.00000 0.00000 0.00001 0.00001 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14150 0.00000 0.00000 -0.00002 -0.00002 3.14148 A85 3.14189 0.00000 0.00000 -0.00001 -0.00001 3.14188 D1 0.00026 0.00000 0.00000 -0.00001 -0.00001 0.00025 D2 3.12761 0.00000 0.00000 -0.00003 -0.00003 3.12758 D3 0.00807 0.00000 0.00000 0.00001 0.00001 0.00808 D4 -3.11310 0.00000 0.00000 0.00002 0.00002 -3.11308 D5 1.26448 0.00000 0.00000 0.00005 0.00004 1.26452 D6 -0.84896 0.00000 0.00000 0.00004 0.00004 -0.84892 D7 -2.94999 0.00000 0.00000 0.00004 0.00003 -2.94996 D8 0.00508 0.00000 0.00000 0.00002 0.00002 0.00509 D9 3.08667 0.00000 0.00000 -0.00001 -0.00001 3.08666 D10 -0.00608 0.00000 0.00000 -0.00002 -0.00002 -0.00610 D11 -3.14014 0.00000 0.00000 -0.00002 -0.00002 -3.14016 D12 -3.08132 0.00000 0.00000 0.00001 0.00001 -3.08130 D13 0.06781 0.00000 0.00000 0.00001 0.00001 0.06783 D14 -1.58259 0.00000 0.00000 -0.00009 -0.00009 -1.58268 D15 2.55897 0.00000 0.00000 -0.00010 -0.00010 2.55887 D16 0.51527 0.00000 0.00000 -0.00009 -0.00010 0.51517 D17 1.48600 0.00000 -0.00001 -0.00012 -0.00013 1.48588 D18 -0.65562 0.00000 -0.00001 -0.00013 -0.00013 -0.65575 D19 -2.69932 0.00000 -0.00001 -0.00013 -0.00013 -2.69945 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00263 D21 3.13199 0.00000 0.00000 0.00001 0.00001 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 -0.00002 -0.00002 -3.13536 D24 0.00412 0.00000 0.00000 0.00002 0.00001 0.00413 D25 3.13783 0.00000 0.00000 0.00001 0.00001 3.13784 D26 -0.00853 0.00000 0.00000 0.00001 0.00001 -0.00852 D27 -3.13583 0.00000 0.00000 0.00003 0.00003 -3.13580 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 -0.00002 -0.00002 -3.13631 D30 0.95272 0.00000 0.00000 -0.00005 -0.00005 0.95267 D31 3.07485 0.00000 0.00000 -0.00004 -0.00004 3.07481 D32 -1.09202 0.00000 0.00000 -0.00005 -0.00005 -1.09207 D33 3.07681 0.00000 0.00000 -0.00004 -0.00004 3.07676 D34 -1.08424 0.00000 0.00000 -0.00003 -0.00003 -1.08428 D35 1.03207 0.00000 0.00000 -0.00004 -0.00004 1.03202 D36 -1.11122 0.00000 0.00000 -0.00003 -0.00004 -1.11126 D37 1.01091 0.00000 0.00000 -0.00002 -0.00003 1.01088 D38 3.12722 0.00000 0.00000 -0.00003 -0.00003 3.12718 D39 -1.04233 0.00000 0.00000 -0.00001 -0.00001 -1.04234 D40 1.08946 0.00000 0.00000 -0.00002 -0.00002 1.08944 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 -0.00002 -0.00002 3.12828 D43 -1.02310 0.00000 0.00000 -0.00002 -0.00002 -1.02312 D44 1.04003 0.00000 0.00000 -0.00001 -0.00001 1.04002 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02372 D46 -3.12767 0.00000 0.00000 -0.00001 -0.00001 -3.12768 D47 -1.06454 0.00000 0.00000 0.00001 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 -0.00002 -0.00003 -0.02882 D49 -3.13850 0.00000 0.00000 -0.00002 -0.00002 -3.13852 D50 2.04345 0.00000 0.00000 -0.00003 -0.00003 2.04342 D51 -1.06626 0.00000 0.00000 -0.00003 -0.00003 -1.06628 D52 -2.13104 0.00000 0.00000 -0.00003 -0.00004 -2.13108 D53 1.04244 0.00000 0.00000 -0.00003 -0.00003 1.04240 D54 1.00705 0.00000 0.00000 -0.00001 -0.00001 1.00704 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 -0.00001 -0.00001 -1.08917 D57 -1.13154 0.00000 0.00000 -0.00001 -0.00001 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 -0.00001 -0.00001 3.05543 D60 3.08502 0.00000 0.00000 -0.00001 -0.00001 3.08501 D61 -1.10170 0.00000 0.00000 -0.00001 -0.00001 -1.10171 D62 0.98880 0.00000 0.00000 -0.00001 -0.00002 0.98879 D63 2.36969 0.00000 0.00001 0.00002 0.00002 2.36971 D64 -0.78750 0.00000 0.00000 -0.00001 0.00000 -0.78750 D65 -1.76456 0.00000 0.00001 0.00001 0.00001 -1.76455 D66 1.36144 0.00000 0.00000 -0.00001 -0.00001 1.36143 D67 0.30966 0.00000 0.00001 0.00001 0.00001 0.30967 D68 -2.84753 0.00000 0.00001 -0.00002 -0.00001 -2.84754 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01466 D70 3.13764 0.00000 0.00000 0.00001 0.00001 3.13765 D71 3.10445 0.00000 0.00000 -0.00002 -0.00001 3.10444 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 0.00000 0.00005 0.00005 2.83202 D74 -0.30740 0.00000 0.00000 0.00005 0.00005 -0.30736 D75 -0.32081 0.00000 0.00000 0.00003 0.00003 -0.32078 D76 2.82300 0.00000 0.00000 0.00003 0.00003 2.82302 D77 3.13259 0.00000 0.00000 0.00001 0.00001 3.13260 D78 -0.02753 0.00000 0.00000 -0.00001 -0.00001 -0.02754 D79 -0.01120 0.00000 0.00000 0.00001 0.00001 -0.01119 D80 3.11186 0.00000 0.00000 -0.00001 0.00000 3.11185 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 -0.00001 -0.00001 -0.00117 D83 0.00753 0.00000 0.00000 -0.00001 -0.00001 0.00752 D84 -3.14058 0.00000 0.00000 -0.00001 -0.00001 -3.14059 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 -0.00001 -0.00001 3.13920 D87 -3.11603 0.00000 0.00000 0.00001 0.00001 -3.11602 D88 0.01590 0.00000 0.00000 0.00001 0.00001 0.01591 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D94 0.00318 0.00000 0.00000 -0.00001 -0.00001 0.00317 D95 -0.00401 0.00000 0.00000 0.00001 0.00001 -0.00400 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13506 D99 3.13840 0.00000 0.00000 0.00001 0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00002 0.00002 0.00337 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00001 0.00001 0.02722 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00001 0.00001 3.13863 D105 -0.02214 0.00000 0.00000 -0.00001 -0.00001 -0.02215 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 -0.00001 -0.00001 0.00233 D112 -3.13727 0.00000 0.00000 -0.00002 -0.00002 -3.13728 D113 -3.14042 0.00000 0.00000 0.00000 0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00081 D116 3.14022 0.00000 0.00000 0.00001 0.00001 3.14023 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 -0.00001 -0.00001 -3.14037 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00002 0.00002 3.13178 D122 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000423 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-2.493434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927721 6.677291 2 9 0 -2.007027 10.812289 2.835613 3 9 0 2.412117 9.469411 -0.000027 4 8 0 1.072981 8.393483 4.471309 5 7 0 1.117246 11.169777 5.084387 6 7 0 2.151770 10.906690 5.914702 7 7 0 2.699652 12.550879 4.462207 8 7 0 -0.511382 7.358229 6.486258 9 7 0 3.789804 4.281827 11.978574 10 6 0 3.071516 11.759434 5.503075 11 6 0 1.464059 12.145319 4.227155 12 6 0 -0.104903 10.396218 5.145310 13 6 0 -0.064490 9.169067 4.193473 14 6 0 -1.365213 8.319510 4.372211 15 6 0 -1.373798 7.104309 3.433587 16 6 0 -1.499395 7.859369 5.800407 17 6 0 -2.209269 7.235651 8.040559 18 6 0 -0.890949 7.007106 7.765352 19 6 0 2.997861 4.744169 11.268402 20 6 0 0.109683 6.428942 8.681403 21 6 0 -0.108423 6.398325 10.064227 22 6 0 0.832803 5.843463 10.916351 23 6 0 2.017518 5.316101 10.389597 24 6 0 2.251310 5.348927 9.010514 25 6 0 1.300622 5.902620 8.167334 26 6 0 0.062474 9.652390 2.751387 27 6 0 1.188021 9.325466 1.997196 28 6 0 1.313310 9.799650 0.701616 29 6 0 0.352983 10.600189 0.105807 30 6 0 -0.775573 10.932505 0.846835 31 6 0 -0.899256 10.457712 2.141283 32 1 0 4.042598 11.816789 5.974158 33 1 0 0.794584 12.524655 3.468645 34 1 0 0.904581 7.946485 5.320454 35 1 0 -2.219805 8.957107 4.135891 36 1 0 -2.757791 7.021998 8.945765 37 1 0 -1.011615 6.825396 10.485851 38 1 0 0.658197 5.825241 11.985900 39 1 0 3.170046 4.940487 8.605405 40 1 0 1.475448 5.924344 7.098184 41 1 0 1.961329 8.705456 2.430229 42 1 0 0.485485 10.953686 -0.909436 43 1 0 -1.558909 11.555741 0.432486 44 1 0 -0.946228 11.045241 4.900687 45 1 0 -0.210296 10.061561 6.177628 46 1 0 -0.494633 6.482370 3.614698 47 1 0 -2.270416 6.502974 3.600004 48 1 0 -1.365091 7.426727 2.390016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904199 0.000000 3 F 8.727977 5.419686 0.000000 4 O 4.649159 4.244121 4.789963 0.000000 5 N 5.471890 3.865988 5.515360 2.843525 0.000000 6 N 5.993616 5.175451 6.092419 3.092472 1.352361 7 N 7.660636 5.274593 5.430438 4.464313 2.190561 8 N 2.553184 5.243538 7.421309 2.764413 4.375566 9 N 9.348862 12.642939 13.126154 8.980305 10.105258 10 C 7.268972 5.814124 5.996927 4.048248 2.083786 11 C 6.607253 3.970113 5.091989 3.780056 1.344175 12 C 4.096459 3.020909 5.802486 2.419222 1.447672 13 C 4.035577 2.883992 4.879470 1.404479 2.488588 14 C 2.848905 2.997833 5.891261 2.441328 3.846274 15 C 3.717676 3.808893 5.631746 2.953907 5.045639 16 C 1.733250 4.215143 7.178941 2.944299 4.279988 17 C 1.718005 6.318600 9.539283 4.985308 5.939867 18 C 2.539608 6.326718 8.790579 4.077962 5.343056 19 C 8.191613 11.531821 12.233090 7.951297 9.114120 20 C 3.986079 7.607066 9.482240 4.744709 6.035663 21 C 4.704317 8.679898 10.820068 6.054511 7.004843 22 C 6.078633 9.902131 11.610729 6.935334 7.903312 23 C 6.760626 10.171908 11.195980 6.737104 7.951180 24 C 6.292523 9.279610 9.909293 5.591258 7.112164 25 C 4.975500 7.966972 8.981270 4.462827 6.105829 26 C 5.265217 2.373876 3.622787 2.358835 2.976222 27 C 6.429392 3.622418 2.346919 2.646330 3.596838 28 C 7.599753 4.074802 1.344893 4.030589 4.596125 29 C 7.843559 3.614757 2.351572 4.944244 5.069002 30 C 6.923834 2.342256 3.608211 4.795893 4.647139 31 C 5.599962 1.354613 4.065358 3.685075 3.638018 32 H 8.069541 6.888937 6.622653 4.774538 3.125381 33 H 6.765519 3.343942 4.897205 4.260214 2.133173 34 H 4.126951 4.781707 5.735806 0.974276 3.238915 35 H 2.848864 2.275455 6.230808 3.357471 4.114785 36 H 2.453892 7.229378 10.618143 6.047854 6.865146 37 H 4.432352 8.684026 11.343121 6.555849 7.251311 38 H 6.777335 10.756478 12.649848 7.952169 8.741034 39 H 7.114991 9.724744 9.753925 5.780278 7.444167 40 H 4.914957 7.361327 7.989333 3.627547 5.630120 41 H 6.571667 4.511201 2.587079 2.247776 3.718859 42 H 8.877728 4.500889 2.596538 5.987671 6.030898 43 H 7.363181 2.555102 4.506538 5.765310 5.380609 44 H 4.130874 2.333258 6.146439 3.360564 2.075374 45 H 3.542009 3.867932 6.737292 2.709393 2.045895 46 H 4.208308 4.652151 5.517051 2.616018 5.170100 47 H 3.467215 4.384503 6.609545 3.938464 5.954721 48 H 4.613186 3.474574 4.914485 3.348221 5.237562 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 4.473325 6.432041 0.000000 9 N 9.129211 11.227708 7.624302 0.000000 10 C 1.320054 1.359439 5.759724 9.917794 0.000000 11 C 2.203398 1.321521 5.649969 11.283974 2.088252 12 C 2.438262 3.602044 3.345557 9.962330 3.475052 13 C 3.300571 4.375997 2.955624 9.967371 4.273124 14 C 4.630546 5.868196 2.474325 10.036625 5.726823 15 C 5.748362 6.878676 3.182301 10.375258 6.761198 16 C 4.757125 6.436851 1.302959 8.885053 6.015991 17 C 6.083952 8.071789 2.305146 7.760277 7.402036 18 C 5.281079 7.384890 1.379651 6.862057 6.588144 19 C 8.206987 10.361367 6.482052 1.159861 9.080659 20 C 5.645793 7.873225 2.463322 5.387460 6.876654 21 C 6.530879 8.781903 3.726345 4.831196 7.723833 22 C 7.238262 9.493710 4.871045 3.508686 8.325510 23 C 7.162220 9.377701 5.079535 2.595297 8.155094 24 C 6.362601 8.529726 4.247544 3.509280 7.353194 25 C 5.553335 7.738515 2.868480 4.832032 6.673576 26 C 3.993118 4.275846 4.420605 11.308267 4.589745 27 C 4.333121 4.331813 5.187454 11.481963 4.665078 28 C 5.394888 4.861404 6.538511 12.796451 5.475952 29 C 6.088747 5.318860 7.208855 13.881499 6.153435 30 C 5.852630 5.269463 6.681941 13.747355 6.096267 31 C 4.873298 4.766569 5.351266 12.526018 5.363129 32 H 2.099297 2.151369 6.393727 9.638079 1.080838 33 H 3.231558 2.148753 6.124010 12.220247 3.147839 34 H 3.266715 5.015906 1.926162 8.129255 4.389480 35 H 5.106438 6.101044 3.316526 10.930750 6.141685 36 H 6.955714 8.969643 3.347921 7.718643 8.262943 37 H 6.896330 9.101591 4.065819 5.634855 8.114478 38 H 8.056757 10.296004 5.827867 3.491295 9.114043 39 H 6.623620 8.677870 4.887655 3.492306 7.492143 40 H 5.165444 7.235884 2.525465 5.645557 6.256203 41 H 4.125925 4.411501 4.937682 10.680950 4.472324 42 H 7.024783 6.025622 8.283559 14.883985 6.961112 43 H 6.651699 5.946789 7.440737 14.657103 6.869730 44 H 3.262670 3.968835 4.036977 10.875212 4.124949 45 H 2.522445 4.196090 2.737501 9.113567 3.756073 46 H 5.645182 6.910032 3.002211 9.651591 6.643102 47 H 6.656296 7.875413 3.486563 10.576397 7.732289 48 H 6.074690 6.860980 4.184818 11.331538 6.938801 11 12 13 14 15 11 C 0.000000 12 C 2.522698 0.000000 13 C 3.345993 1.553553 0.000000 14 C 4.760529 2.549271 1.563834 0.000000 15 C 5.839090 3.921321 2.560262 1.535514 0.000000 16 C 5.443028 2.968058 2.521210 1.506479 2.487515 17 C 7.220820 4.774936 4.810224 3.917137 4.683958 18 C 6.668292 4.355292 4.256222 3.668887 4.359676 19 C 10.329991 8.891853 8.888888 8.909373 9.277176 20 C 7.372356 5.318767 5.261192 4.931400 5.495126 21 C 8.340986 6.338683 6.491894 6.137550 6.787118 22 C 9.211798 7.410249 7.553931 7.334021 7.902568 23 C 9.215217 7.603605 7.587625 7.528099 7.942593 24 C 8.348127 6.779874 6.569648 6.589192 6.879309 25 C 7.383970 5.594691 5.322103 5.229818 5.568209 26 C 3.218233 2.512401 1.526215 2.538096 3.003497 27 C 3.605619 3.567742 2.533156 3.629276 3.682346 28 C 4.237252 4.702513 3.806446 4.778971 4.684984 29 C 4.539540 5.064370 4.351023 5.133799 5.126116 30 C 4.232426 4.383410 3.849069 4.427605 4.658781 31 C 3.575491 3.107886 2.562991 3.125070 3.624990 32 H 3.131903 4.461701 5.200908 6.636386 7.615729 33 H 1.080477 2.854912 3.538835 4.812941 5.838088 34 H 4.374760 2.655358 1.924549 2.488027 3.075799 35 H 4.872769 2.750050 2.166478 1.092110 2.154489 36 H 8.144797 5.732943 5.869246 4.953807 5.683865 37 H 8.579150 6.488011 6.781140 6.303491 7.067064 38 H 10.039468 8.262556 8.510309 8.263403 8.882966 39 H 8.601690 7.243104 6.914351 7.064439 7.216394 40 H 6.851530 5.129218 4.619197 4.608373 4.789550 41 H 3.912656 3.807842 2.725419 3.871193 3.833207 42 H 5.363037 6.108950 5.433877 6.185448 6.093972 43 H 4.887274 5.066491 4.698353 5.102170 5.371789 44 H 2.733734 1.090366 2.190352 2.807926 4.226836 45 H 3.309057 1.090314 2.180522 2.761903 4.198672 46 H 6.023336 4.220530 2.781788 2.169520 1.092035 47 H 6.795269 4.715376 3.510893 2.171520 1.092347 48 H 5.800368 4.242357 2.824848 2.173972 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431302 0.000000 18 C 2.226559 1.365995 0.000000 19 C 7.734904 6.613672 5.702200 0.000000 20 C 3.596580 2.537518 1.474682 4.227599 0.000000 21 C 4.716949 3.034782 2.503555 3.719579 1.400253 22 C 5.972932 4.411640 3.775472 2.453541 2.420885 23 C 6.316451 5.202728 4.266771 1.435436 2.792163 24 C 5.538492 4.939363 3.764808 2.453799 2.421015 25 C 4.155876 3.756645 2.486858 3.720114 1.399863 26 C 3.866637 6.243139 5.748598 10.258980 6.749662 27 C 4.882219 7.240936 6.555038 10.498527 7.364190 28 C 6.137888 8.534796 7.909071 11.834380 8.745707 29 C 6.585732 8.991415 8.551387 12.879901 9.539357 30 C 5.874177 8.214127 7.955371 12.694225 9.079989 31 C 4.527775 6.848305 6.598249 11.451480 7.747394 32 H 6.812125 8.021390 7.119080 8.896204 7.199021 33 H 5.697749 7.609146 7.193473 11.235061 8.049823 34 H 2.452967 4.195274 3.175513 7.072110 3.772371 35 H 2.120055 4.267313 4.329127 9.790076 5.699106 36 H 3.489703 1.079778 2.208777 6.611405 2.940069 37 H 4.822905 2.753568 2.729230 4.584734 2.161138 38 H 6.859534 5.077138 4.648622 2.675360 3.403678 39 H 6.179932 5.875701 4.633388 2.675769 3.403982 40 H 3.778655 4.023026 2.686507 4.593612 2.150934 41 H 4.904139 7.143531 6.283583 9.740610 6.905671 42 H 7.650918 10.059220 9.629227 13.898556 10.611255 43 H 6.517766 8.773194 8.654892 13.585975 9.854587 44 H 3.356377 5.095788 4.951352 9.788112 6.059618 45 H 2.579481 3.930926 3.509109 8.030125 4.423483 46 H 2.771822 4.805794 4.202421 8.590579 5.102897 47 H 2.697416 4.501009 4.416695 9.468498 5.611681 48 H 3.440346 5.716449 5.412497 10.249741 6.538507 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407633 1.399689 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414401 2.789166 2.407570 1.386122 0.000000 26 C 8.005983 9.042565 8.998214 7.904902 6.702707 27 C 8.679050 9.581329 9.337851 8.132040 7.056853 28 C 10.062247 10.964630 10.698369 9.472411 8.421636 29 C 10.818441 11.820513 11.681121 10.510623 9.378347 30 C 10.293890 11.396507 11.419704 10.343307 9.121405 31 C 8.937398 10.064450 10.147828 9.122066 7.867759 32 H 7.957348 8.390988 8.115171 7.366234 6.877925 33 H 9.047046 10.005404 10.067691 9.182888 8.135424 34 H 5.091793 5.978455 5.818398 4.709303 3.526892 35 H 6.793413 8.061503 8.385742 7.534705 6.162454 36 H 2.942631 4.261985 5.272410 5.281519 4.281317 37 H 1.084395 2.133402 3.385688 3.873404 3.401981 38 H 2.146849 1.083861 2.157582 3.408490 3.873001 39 H 3.873217 3.408599 2.157023 1.083980 2.147639 40 H 3.395691 3.872717 3.390752 2.142446 1.083568 41 H 8.239214 9.026564 8.651151 7.392600 6.419253 42 H 11.896441 12.887368 12.719970 11.529826 10.419476 43 H 11.021491 12.176281 12.282833 11.252771 9.998128 44 H 6.996991 8.149335 8.469649 7.717701 6.493525 45 H 5.341847 6.429301 6.724822 6.024423 4.851660 46 H 6.461629 7.448787 7.319176 6.159524 4.928037 47 H 6.816989 7.974576 8.117488 7.145029 5.828657 48 H 7.844127 8.946276 8.938124 7.824742 6.542655 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825210 2.428900 1.384947 0.000000 30 C 2.443017 2.785965 2.380731 1.390394 0.000000 31 C 1.394881 2.378963 2.720502 2.394068 1.384312 32 H 5.559880 5.492863 6.270372 7.037821 7.091274 33 H 3.049648 3.543271 3.918058 3.899649 3.445899 34 H 3.196773 3.609151 4.993490 5.876984 5.634935 35 H 2.758453 4.040171 4.998702 5.055742 4.099498 36 H 7.296792 8.316129 9.604957 10.031212 9.209447 37 H 8.304667 9.118444 10.487264 11.129083 10.480204 38 H 10.013900 10.597476 11.981659 12.807415 12.337690 39 H 8.131947 8.174649 9.461967 10.592980 10.567288 40 H 5.898259 6.137615 7.480666 8.486270 8.320344 41 H 2.146039 1.081636 2.145995 3.402900 3.867495 42 H 3.908189 3.404874 2.147692 1.083161 2.162223 43 H 3.410121 3.868858 3.377266 2.162205 1.083385 44 H 2.752635 3.992857 4.928407 4.987674 4.059008 45 H 3.461351 4.469132 5.690051 6.121634 5.430969 46 H 3.332372 3.678428 4.770645 5.476057 5.248208 47 H 4.010156 4.743020 5.666729 5.989892 5.425425 48 H 2.668727 3.205915 3.956676 4.270860 3.875489 31 32 33 34 35 31 C 0.000000 32 H 6.399996 0.000000 33 H 2.983829 4.162724 0.000000 34 H 4.434773 5.025309 4.939731 0.000000 35 H 2.823849 7.125636 4.717961 3.490893 0.000000 36 H 7.845971 8.835483 8.538000 5.235506 5.212386 37 H 9.101547 8.415132 9.218736 5.622275 6.806313 38 H 10.990993 9.137498 10.837176 6.999183 8.928276 39 H 9.422519 7.414064 9.463020 4.995924 8.072192 40 H 7.124711 6.524921 7.563150 2.752320 5.623853 41 H 3.367022 5.154756 4.126244 3.169567 4.522665 42 H 3.386796 7.796273 4.661661 6.930399 6.063023 43 H 2.135602 7.883854 3.961816 6.556503 4.572186 44 H 2.821650 5.161009 2.696263 3.633729 2.562657 45 H 4.113840 4.605359 3.796736 2.539931 3.070282 46 H 4.258875 7.389828 6.180018 2.647836 3.061402 47 H 4.432596 8.586466 6.758116 3.888995 2.512471 48 H 3.076644 7.833378 5.640612 3.742863 2.474001 36 37 38 39 40 36 H 0.000000 37 H 2.336588 0.000000 38 H 4.726904 2.457383 0.000000 39 H 6.291882 4.957343 4.303478 0.000000 40 H 4.747495 4.298100 4.956560 2.472115 0.000000 41 H 8.219266 8.790112 10.065021 7.332720 5.455315 42 H 11.095134 12.212152 13.878778 11.571415 9.507696 43 H 9.719468 11.124110 13.085700 11.529145 9.238586 44 H 5.985892 7.000387 8.945547 8.242370 6.075943 45 H 4.836451 5.447538 7.241320 6.598956 4.561329 46 H 5.816645 6.899107 8.475722 6.380786 4.040704 47 H 5.392966 7.007383 8.908386 7.556059 5.157865 48 H 6.714258 8.125828 9.936772 8.085784 5.700233 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950472 2.518486 0.000000 44 H 4.475673 5.984623 4.538811 0.000000 45 H 4.538500 7.176801 6.087527 1.771948 0.000000 46 H 3.518072 6.435922 6.082618 4.762090 4.411357 47 H 4.911921 6.909334 6.005820 4.906877 4.853018 48 H 3.563963 5.172085 4.573646 4.424088 4.756249 46 47 48 46 H 0.000000 47 H 1.775963 0.000000 48 H 1.774641 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319110 0.0729730 0.0655467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766566676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342002380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000047 0.000007 0.000001 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3521 3342. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3043 2473. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000002053 0.000001790 0.000001551 2 9 0.000000340 0.000003395 0.000000471 3 9 -0.000002339 -0.000000143 -0.000000621 4 8 -0.000001848 -0.000000804 0.000000425 5 7 0.000001754 -0.000001932 -0.000000546 6 7 -0.000001088 -0.000000929 -0.000000510 7 7 0.000001955 -0.000001348 -0.000002260 8 7 -0.000004610 0.000001565 -0.000000108 9 7 -0.000001239 -0.000002702 -0.000003956 10 6 0.000002282 -0.000002074 -0.000001364 11 6 0.000001293 -0.000000693 0.000003716 12 6 0.000005470 0.000001563 0.000000965 13 6 -0.000000935 0.000001255 0.000001176 14 6 0.000002666 0.000000754 0.000001409 15 6 -0.000002081 0.000000269 -0.000000465 16 6 0.000003602 -0.000000181 0.000001774 17 6 0.000003193 0.000000330 0.000002319 18 6 0.000001497 -0.000001158 0.000000034 19 6 0.000001208 -0.000002639 0.000000014 20 6 -0.000002147 0.000000245 0.000000636 21 6 0.000002790 0.000000249 -0.000002198 22 6 -0.000001678 0.000000491 -0.000002674 23 6 0.000000681 -0.000003105 -0.000001264 24 6 -0.000001624 0.000000001 -0.000001822 25 6 -0.000000886 -0.000001692 0.000000662 26 6 0.000002061 -0.000001017 -0.000001098 27 6 -0.000001211 -0.000001202 0.000001094 28 6 -0.000000258 -0.000001375 0.000000232 29 6 -0.000000618 0.000002212 -0.000000385 30 6 -0.000001771 0.000000367 0.000001909 31 6 0.000000205 0.000001223 -0.000000539 32 1 0.000002213 -0.000001883 -0.000000788 33 1 0.000002302 0.000000676 0.000000881 34 1 -0.000000648 0.000001226 -0.000001407 35 1 -0.000000348 0.000001924 0.000002032 36 1 -0.000000365 0.000001962 0.000001671 37 1 -0.000000350 0.000000235 0.000001144 38 1 0.000000515 -0.000001133 0.000000072 39 1 -0.000000630 -0.000002891 -0.000002125 40 1 0.000000129 -0.000001041 -0.000001083 41 1 -0.000001676 0.000000393 -0.000000933 42 1 -0.000000928 0.000001198 0.000000040 43 1 -0.000000163 0.000002321 0.000000780 44 1 0.000000790 0.000001042 0.000000335 45 1 0.000001326 -0.000000148 0.000000401 46 1 -0.000003011 0.000001594 0.000000065 47 1 -0.000001950 0.000001202 0.000000379 48 1 -0.000001818 0.000000607 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005470 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004191 RMS 0.000000910 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 DE= 8.32D-10 DEPred=-2.49D-11 R=-3.34D+01 Trust test=-3.34D+01 RLast= 3.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00037 0.00250 0.00277 0.00342 Eigenvalues --- 0.00543 0.00710 0.00873 0.00894 0.01042 Eigenvalues --- 0.01402 0.01494 0.01618 0.01669 0.01744 Eigenvalues --- 0.01912 0.01994 0.02097 0.02118 0.02151 Eigenvalues --- 0.02176 0.02197 0.02211 0.02223 0.02251 Eigenvalues --- 0.02271 0.02312 0.02373 0.02409 0.02542 Eigenvalues --- 0.02692 0.02779 0.03031 0.03461 0.04369 Eigenvalues --- 0.04494 0.04834 0.04960 0.05176 0.05349 Eigenvalues --- 0.05528 0.05840 0.05887 0.06214 0.06545 Eigenvalues --- 0.06953 0.07797 0.08462 0.08568 0.09319 Eigenvalues --- 0.11984 0.12772 0.13250 0.13606 0.14027 Eigenvalues --- 0.14857 0.15119 0.15185 0.15453 0.15603 Eigenvalues --- 0.15842 0.15906 0.15933 0.16066 0.16349 Eigenvalues --- 0.17156 0.17515 0.18761 0.19504 0.20138 Eigenvalues --- 0.20305 0.21189 0.21439 0.22068 0.22098 Eigenvalues --- 0.22270 0.22624 0.22800 0.23076 0.23939 Eigenvalues --- 0.24433 0.24725 0.25020 0.25818 0.26954 Eigenvalues --- 0.27229 0.28326 0.29470 0.30203 0.30714 Eigenvalues --- 0.31863 0.32555 0.33639 0.33959 0.34195 Eigenvalues --- 0.34425 0.34683 0.34895 0.34951 0.35298 Eigenvalues --- 0.35431 0.35488 0.35550 0.35554 0.35652 Eigenvalues --- 0.35904 0.36007 0.36197 0.36586 0.37044 Eigenvalues --- 0.37579 0.37762 0.38418 0.39591 0.40775 Eigenvalues --- 0.41123 0.42063 0.43311 0.43594 0.43989 Eigenvalues --- 0.44526 0.45439 0.46586 0.46724 0.47512 Eigenvalues --- 0.48458 0.48556 0.49011 0.49316 0.49878 Eigenvalues --- 0.51291 0.52402 0.53317 0.54856 0.60095 Eigenvalues --- 0.61231 0.63986 1.26707 Eigenvalue 1 is 2.76D-10 Eigenvector: D18 D19 D15 D16 D60 1 -0.28635 -0.28489 -0.23885 -0.23739 0.19928 D61 D57 D58 D62 D59 1 0.19389 0.19256 0.18718 0.18130 0.17459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 139 138 137 136 135 RFO step: Lambda=-4.09560093D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01770 0.17225 0.17004 -0.01576 0.65576 Iteration 1 RMS(Cart)= 0.00007724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27537 0.00000 0.00001 0.00000 0.00001 3.27538 R2 3.24656 0.00000 0.00001 0.00000 0.00001 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 -0.00001 1.84111 R7 2.55559 0.00000 0.00000 0.00000 -0.00001 2.55558 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73570 0.00000 -0.00001 0.00000 -0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46224 0.00000 -0.00001 0.00000 -0.00001 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78675 0.00000 -0.00001 0.00000 -0.00001 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 -0.00001 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 -0.00001 0.00001 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11299 0.00000 0.00001 -0.00001 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00001 0.00000 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00001 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90064 0.00000 -0.00001 0.00000 0.00000 1.90063 A17 1.86028 0.00000 0.00001 0.00000 0.00001 1.86029 A18 1.93135 0.00000 -0.00001 0.00001 0.00000 1.93135 A19 1.91788 0.00000 -0.00001 -0.00001 -0.00002 1.91786 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 -0.00001 -0.00001 1.91352 A22 1.92946 0.00000 -0.00001 0.00000 0.00000 1.92945 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90808 0.00000 0.00001 0.00000 0.00001 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00001 0.00000 0.00001 1.94413 A28 1.92663 0.00000 0.00000 0.00000 -0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88996 0.00000 -0.00001 0.00000 -0.00001 1.88995 A33 1.92286 0.00000 -0.00001 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 -0.00001 0.00000 1.92530 A35 1.92876 0.00000 0.00001 0.00000 0.00001 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00001 0.00000 0.00001 2.14640 A41 2.15192 0.00000 0.00000 -0.00001 -0.00001 2.15191 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 -0.00001 -0.00001 -0.00001 2.10972 A44 2.24728 0.00000 0.00001 0.00001 0.00001 2.24730 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 0.00000 0.00000 -0.00001 2.20843 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09286 0.00000 -0.00001 0.00000 -0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00001 0.00000 0.00001 2.08527 A65 2.09158 0.00000 -0.00001 0.00000 -0.00001 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00001 2.08328 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05170 0.00000 -0.00001 0.00000 -0.00001 2.05170 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14148 0.00000 0.00002 0.00001 0.00003 3.14151 A85 3.14188 0.00000 0.00001 -0.00002 -0.00001 3.14187 D1 0.00025 0.00000 0.00001 -0.00001 0.00000 0.00025 D2 3.12758 0.00000 0.00003 0.00000 0.00003 3.12761 D3 0.00808 0.00000 -0.00001 0.00001 0.00000 0.00807 D4 -3.11308 0.00000 -0.00002 0.00000 -0.00001 -3.11309 D5 1.26452 0.00000 -0.00005 0.00000 -0.00004 1.26448 D6 -0.84892 0.00000 -0.00004 0.00000 -0.00004 -0.84896 D7 -2.94996 0.00000 -0.00003 0.00000 -0.00003 -2.94999 D8 0.00509 0.00000 -0.00002 0.00000 -0.00002 0.00508 D9 3.08666 0.00000 0.00002 -0.00001 0.00001 3.08666 D10 -0.00610 0.00000 0.00002 0.00000 0.00002 -0.00608 D11 -3.14016 0.00000 0.00002 0.00001 0.00003 -3.14013 D12 -3.08130 0.00000 -0.00002 0.00001 -0.00001 -3.08131 D13 0.06783 0.00000 -0.00002 0.00001 0.00000 0.06782 D14 -1.58268 0.00000 0.00009 -0.00002 0.00007 -1.58261 D15 2.55887 0.00000 0.00009 -0.00003 0.00006 2.55893 D16 0.51517 0.00000 0.00009 -0.00003 0.00006 0.51523 D17 1.48588 0.00000 0.00013 -0.00002 0.00010 1.48598 D18 -0.65575 0.00000 0.00013 -0.00004 0.00009 -0.65566 D19 -2.69945 0.00000 0.00013 -0.00004 0.00009 -2.69936 D20 -0.00263 0.00000 0.00001 0.00000 0.00001 -0.00262 D21 3.13200 0.00000 -0.00001 0.00000 0.00000 3.13200 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13536 0.00000 0.00002 0.00000 0.00001 -3.13534 D24 0.00413 0.00000 -0.00001 0.00000 -0.00001 0.00412 D25 3.13784 0.00000 -0.00001 -0.00001 -0.00002 3.13782 D26 -0.00852 0.00000 -0.00001 0.00001 0.00001 -0.00851 D27 -3.13580 0.00000 -0.00003 0.00000 -0.00002 -3.13583 D28 0.01515 0.00000 0.00000 -0.00001 -0.00001 0.01514 D29 -3.13631 0.00000 0.00002 0.00001 0.00002 -3.13629 D30 0.95267 0.00000 0.00005 0.00000 0.00004 0.95272 D31 3.07481 0.00000 0.00004 0.00000 0.00004 3.07485 D32 -1.09207 0.00000 0.00004 0.00000 0.00004 -1.09203 D33 3.07676 0.00000 0.00004 0.00001 0.00005 3.07682 D34 -1.08428 0.00000 0.00003 0.00001 0.00004 -1.08424 D35 1.03202 0.00000 0.00004 0.00001 0.00005 1.03207 D36 -1.11126 0.00000 0.00003 0.00001 0.00004 -1.11122 D37 1.01088 0.00000 0.00002 0.00001 0.00003 1.01091 D38 3.12718 0.00000 0.00003 0.00001 0.00004 3.12722 D39 -1.04234 0.00000 0.00001 -0.00001 0.00000 -1.04234 D40 1.08944 0.00000 0.00002 -0.00001 0.00001 1.08945 D41 -3.13060 0.00000 0.00000 -0.00001 -0.00001 -3.13061 D42 3.12828 0.00000 0.00002 0.00000 0.00002 3.12830 D43 -1.02312 0.00000 0.00002 0.00000 0.00002 -1.02310 D44 1.04002 0.00000 0.00001 0.00000 0.00001 1.04002 D45 1.02372 0.00000 0.00000 0.00000 0.00000 1.02372 D46 -3.12768 0.00000 0.00001 0.00000 0.00001 -3.12767 D47 -1.06454 0.00000 0.00000 -0.00001 -0.00001 -1.06455 D48 -0.02882 0.00000 0.00003 0.00001 0.00003 -0.02878 D49 -3.13852 0.00000 0.00002 0.00001 0.00003 -3.13849 D50 2.04342 0.00000 0.00003 0.00000 0.00003 2.04345 D51 -1.06628 0.00000 0.00003 0.00000 0.00003 -1.06625 D52 -2.13108 0.00000 0.00004 0.00000 0.00004 -2.13104 D53 1.04240 0.00000 0.00003 0.00001 0.00004 1.04244 D54 1.00704 0.00000 0.00001 0.00002 0.00003 1.00707 D55 3.10352 0.00000 0.00001 0.00002 0.00002 3.10354 D56 -1.08917 0.00000 0.00001 0.00001 0.00003 -1.08915 D57 -1.13154 0.00000 0.00001 0.00002 0.00003 -1.13151 D58 0.96493 0.00000 0.00000 0.00002 0.00002 0.96495 D59 3.05543 0.00000 0.00001 0.00002 0.00003 3.05545 D60 3.08501 0.00000 0.00001 0.00002 0.00004 3.08504 D61 -1.10171 0.00000 0.00001 0.00002 0.00003 -1.10168 D62 0.98879 0.00000 0.00002 0.00002 0.00003 0.98882 D63 2.36971 0.00000 -0.00001 -0.00001 -0.00003 2.36968 D64 -0.78750 0.00000 0.00001 0.00000 0.00001 -0.78750 D65 -1.76455 0.00000 0.00000 -0.00001 -0.00001 -1.76456 D66 1.36143 0.00000 0.00002 0.00000 0.00002 1.36145 D67 0.30967 0.00000 0.00000 -0.00001 -0.00001 0.30965 D68 -2.84754 0.00000 0.00002 0.00000 0.00002 -2.84752 D69 -0.01466 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13765 0.00000 -0.00001 -0.00002 -0.00003 3.13762 D71 3.10444 0.00000 0.00001 0.00000 0.00002 3.10445 D72 -0.02644 0.00000 0.00000 -0.00001 -0.00002 -0.02646 D73 2.83202 0.00000 -0.00005 -0.00001 -0.00006 2.83196 D74 -0.30736 0.00000 -0.00004 -0.00001 -0.00006 -0.30742 D75 -0.32078 0.00000 -0.00003 0.00000 -0.00003 -0.32081 D76 2.82302 0.00000 -0.00003 0.00001 -0.00002 2.82301 D77 3.13260 0.00000 -0.00001 0.00001 0.00000 3.13260 D78 -0.02754 0.00000 0.00001 0.00000 0.00001 -0.02753 D79 -0.01119 0.00000 -0.00001 0.00001 0.00000 -0.01120 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13624 0.00000 0.00000 -0.00001 -0.00001 -3.13625 D82 -0.00117 0.00000 0.00001 0.00000 0.00001 -0.00116 D83 0.00752 0.00000 0.00001 -0.00001 0.00000 0.00752 D84 -3.14059 0.00000 0.00001 0.00000 0.00002 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00001 -0.00001 0.00000 3.13920 D87 -3.11602 0.00000 -0.00001 0.00001 0.00000 -3.11602 D88 0.01591 0.00000 -0.00001 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00001 -0.00002 -0.00001 3.13796 D90 0.00039 0.00000 0.00001 -0.00001 0.00000 0.00039 D91 0.00602 0.00000 0.00000 -0.00001 -0.00001 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14157 0.00000 -0.00001 0.00001 0.00001 -3.14157 D94 0.00317 0.00000 0.00001 0.00000 0.00001 0.00318 D95 -0.00400 0.00000 -0.00001 0.00001 0.00000 -0.00400 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13506 0.00000 0.00000 -0.00001 -0.00001 -3.13508 D99 3.13841 0.00000 -0.00001 0.00001 0.00000 3.13841 D100 0.00337 0.00000 -0.00002 0.00000 -0.00002 0.00335 D101 -3.10966 0.00000 0.00000 -0.00001 -0.00001 -3.10967 D102 0.02722 0.00000 -0.00001 -0.00001 -0.00002 0.02720 D103 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00175 D104 3.13863 0.00000 -0.00001 -0.00001 -0.00002 3.13862 D105 -0.02215 0.00000 0.00001 0.00000 0.00001 -0.02214 D106 3.10872 0.00000 0.00000 0.00001 0.00001 3.10873 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00001 0.00001 -0.00043 D111 0.00233 0.00000 0.00001 0.00000 0.00001 0.00233 D112 -3.13728 0.00000 0.00002 0.00000 0.00002 -3.13726 D113 -3.14042 0.00000 -0.00001 0.00001 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00081 0.00000 -0.00001 0.00000 -0.00001 -0.00082 D116 3.14023 0.00000 -0.00001 0.00000 -0.00001 3.14022 D117 0.00068 0.00000 0.00001 -0.00001 0.00001 0.00068 D118 3.14116 0.00000 0.00000 0.00000 -0.00001 3.14115 D119 -3.14037 0.00000 0.00001 0.00000 0.00001 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13178 0.00000 -0.00002 0.00001 -0.00001 3.13177 D122 0.00072 0.00000 -0.00001 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00001 0.00000 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000422 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-7.566503D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992917 7.927706 6.677277 2 9 0 -2.006959 10.812375 2.835645 3 9 0 2.412103 9.469339 -0.000044 4 8 0 1.072972 8.393432 4.471301 5 7 0 1.117237 11.169742 5.084421 6 7 0 2.151814 10.906598 5.914648 7 7 0 2.699569 12.550954 4.462295 8 7 0 -0.511407 7.358184 6.486222 9 7 0 3.789868 4.281951 11.978541 10 6 0 3.071517 11.759406 5.503056 11 6 0 1.463970 12.145392 4.227283 12 6 0 -0.104887 10.396156 5.145344 13 6 0 -0.064487 9.169031 4.193472 14 6 0 -1.365221 8.319477 4.372184 15 6 0 -1.373819 7.104283 3.433545 16 6 0 -1.499415 7.859326 5.800376 17 6 0 -2.209274 7.235635 8.040543 18 6 0 -0.890962 7.007072 7.765320 19 6 0 2.997886 4.744264 11.268395 20 6 0 0.109673 6.428937 8.681376 21 6 0 -0.108403 6.398406 10.064203 22 6 0 0.832828 5.843573 10.916338 23 6 0 2.017525 5.316157 10.389589 24 6 0 2.251286 5.348902 9.010500 25 6 0 1.300591 5.902562 8.167313 26 6 0 0.062490 9.652376 2.751391 27 6 0 1.188017 9.325416 1.997188 28 6 0 1.313315 9.799610 0.701611 29 6 0 0.353020 10.600203 0.105822 30 6 0 -0.775519 10.932556 0.846862 31 6 0 -0.899209 10.457751 2.141302 32 1 0 4.042625 11.816739 5.974090 33 1 0 0.794433 12.524808 3.468868 34 1 0 0.904576 7.946450 5.320452 35 1 0 -2.219805 8.957090 4.135876 36 1 0 -2.757797 7.022013 8.945757 37 1 0 -1.011578 6.825517 10.485828 38 1 0 0.658242 5.825418 11.985892 39 1 0 3.170005 4.940420 8.605390 40 1 0 1.475409 5.924232 7.098159 41 1 0 1.961309 8.705379 2.430210 42 1 0 0.485535 10.953715 -0.909416 43 1 0 -1.558824 11.555840 0.432527 44 1 0 -0.946230 11.045174 4.900770 45 1 0 -0.210252 10.061447 6.177648 46 1 0 -0.494680 6.482318 3.614676 47 1 0 -2.270458 6.502971 3.599939 48 1 0 -1.365076 7.426703 2.389975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904240 0.000000 3 F 8.727971 5.419684 0.000000 4 O 4.649159 4.244129 4.789965 0.000000 5 N 5.471870 3.865916 5.515418 2.843549 0.000000 6 N 5.993634 5.175377 6.092376 3.092435 1.352357 7 N 7.660612 5.274471 5.430603 4.464402 2.190562 8 N 2.553184 5.243551 7.421288 2.764399 4.375557 9 N 9.348856 12.642871 13.126070 8.980226 10.105123 10 C 7.268981 5.814023 5.996944 4.048269 2.083787 11 C 6.607207 3.970004 5.092200 3.780162 1.344174 12 C 4.096436 3.020898 5.802520 2.419212 1.447665 13 C 4.035577 2.884002 4.879472 1.404477 2.488596 14 C 2.848918 2.997886 5.891242 2.441327 3.846282 15 C 3.717701 3.808976 5.631716 2.953918 5.045663 16 C 1.733257 4.215179 7.178926 2.944297 4.279991 17 C 1.718008 6.318621 9.539266 4.985291 5.939826 18 C 2.539610 6.326727 8.790555 4.077939 5.343024 19 C 8.191605 11.531770 12.233036 7.951239 9.114008 20 C 3.986073 7.607051 9.482208 4.744672 6.035603 21 C 4.704301 8.679845 10.820011 6.054447 7.004718 22 C 6.078616 9.902070 11.610670 6.935268 7.903178 23 C 6.760619 10.171871 11.195940 6.737057 7.951087 24 C 6.292522 9.279603 9.909277 5.591236 7.112127 25 C 4.975502 7.966984 8.981261 4.462818 6.105818 26 C 5.265223 2.373882 3.622785 2.358835 2.976227 27 C 6.429388 3.622420 2.346920 2.646330 3.596881 28 C 7.599753 4.074802 1.344891 4.030591 4.596165 29 C 7.843568 3.614754 2.351570 4.944247 5.069009 30 C 6.923852 2.342252 3.608210 4.795897 4.647117 31 C 5.599983 1.354614 4.065354 3.685079 3.637986 32 H 8.069566 6.888835 6.622625 4.774541 3.125381 33 H 6.765445 3.343829 4.897560 4.260366 2.133171 34 H 4.126958 4.781718 5.735808 0.974273 3.238912 35 H 2.848868 2.275520 6.230795 3.357470 4.114781 36 H 2.453887 7.229390 10.618127 6.047837 6.865090 37 H 4.432334 8.683958 11.343054 6.555779 7.251161 38 H 6.777313 10.756396 12.649776 7.952092 8.740868 39 H 7.114991 9.724750 9.753923 5.780271 7.444161 40 H 4.914976 7.361376 7.989346 3.627573 5.630169 41 H 6.571660 4.511203 2.587079 2.247779 3.718922 42 H 8.877740 4.500886 2.596535 5.987674 6.030904 43 H 7.363212 2.555101 4.506536 5.765316 5.380567 44 H 4.130801 2.333256 6.146514 3.360559 2.075365 45 H 3.541992 3.867950 6.737299 2.709346 2.045896 46 H 4.208308 4.652233 5.517053 2.616046 5.170142 47 H 3.467251 4.384580 6.609507 3.938482 5.954739 48 H 4.613223 3.474681 4.914430 3.348217 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 4.473330 6.432069 0.000000 9 N 9.129072 11.227605 7.624286 0.000000 10 C 1.320055 1.359440 5.759750 9.917675 0.000000 11 C 2.203394 1.321521 5.649981 11.283861 2.088251 12 C 2.438253 3.602039 3.345518 9.962189 3.475047 13 C 3.300542 4.376034 2.955606 9.967292 4.273123 14 C 4.630542 5.868222 2.474316 10.036594 5.726834 15 C 5.748353 6.878739 3.182304 10.375268 6.761218 16 C 4.757142 6.436871 1.302954 8.885035 6.016016 17 C 6.083953 8.071755 2.305144 7.760270 7.402034 18 C 5.281076 7.384884 1.379649 6.862047 6.588153 19 C 8.206875 10.361294 6.482044 1.159860 9.080572 20 C 5.645757 7.873202 2.463319 5.387456 6.876638 21 C 6.530787 8.781796 3.726330 4.831209 7.723748 22 C 7.238152 9.493596 4.871031 3.508707 8.325409 23 C 7.162134 9.377649 5.079532 2.595294 8.155034 24 C 6.362561 8.529753 4.247548 3.509257 7.353197 25 C 5.553327 7.738567 2.868490 4.832013 6.673609 26 C 3.993062 4.275879 4.420592 11.308188 4.589715 27 C 4.333074 4.331932 5.187433 11.481880 4.665082 28 C 5.394836 4.861516 6.538493 12.796368 5.475943 29 C 6.088678 5.318889 7.208844 13.881415 6.153382 30 C 5.852556 5.269422 6.681936 13.747275 6.096188 31 C 4.873228 4.766520 5.351265 12.525942 5.363056 32 H 2.099299 2.151371 6.393762 9.637964 1.080838 33 H 3.231552 2.148750 6.124022 12.220141 3.147836 34 H 3.266672 5.015964 1.926158 8.129183 4.389489 35 H 5.106434 6.101037 3.316512 10.930713 6.141682 36 H 6.955709 8.969586 3.347924 7.718655 8.262929 37 H 6.896227 9.101439 4.065803 5.634874 8.114367 38 H 8.056621 10.295842 5.827849 3.491336 9.113905 39 H 6.623600 8.677948 4.887662 3.492271 7.492179 40 H 5.165481 7.236007 2.525494 5.645524 6.256291 41 H 4.125890 4.411671 4.937661 10.680870 4.472363 42 H 7.024710 6.025644 8.283550 14.883900 6.961051 43 H 6.651617 5.946696 7.440741 14.657026 6.869626 44 H 3.262672 3.968814 4.036908 10.875047 4.124944 45 H 2.522459 4.196086 2.737434 9.113391 3.756081 46 H 5.645179 6.910139 3.002199 9.651591 6.643147 47 H 6.656297 7.875464 3.486586 10.576458 7.732313 48 H 6.074660 6.861034 4.184816 11.331527 6.938800 11 12 13 14 15 11 C 0.000000 12 C 2.522692 0.000000 13 C 3.346050 1.553554 0.000000 14 C 4.760561 2.549277 1.563837 0.000000 15 C 5.839165 3.921336 2.560278 1.535518 0.000000 16 C 5.443036 2.968044 2.521208 1.506479 2.487519 17 C 7.220761 4.774884 4.810207 3.917142 4.683980 18 C 6.668264 4.355236 4.256198 3.668882 4.359687 19 C 10.329901 8.891729 8.888826 8.909353 9.277196 20 C 7.372308 5.318683 5.261153 4.931388 5.495140 21 C 8.340854 6.338549 6.491825 6.137523 6.787133 22 C 9.211662 7.410108 7.553858 7.333994 7.902586 23 C 9.215145 7.603495 7.587575 7.528085 7.942617 24 C 8.348132 6.779805 6.569624 6.589189 6.879330 25 C 7.384000 5.594644 5.322092 5.229821 5.568227 26 C 3.218312 2.512417 1.526218 2.538099 3.003514 27 C 3.605792 3.567768 2.533157 3.629262 3.682331 28 C 4.237422 4.702545 3.806450 4.778960 4.684970 29 C 4.539632 5.064395 4.351028 5.133801 5.126127 30 C 4.232437 4.383426 3.849076 4.427621 4.658816 31 C 3.575481 3.107895 2.562998 3.125094 3.625037 32 H 3.131902 4.461696 5.200897 6.636395 7.615739 33 H 1.080476 2.854909 3.538931 4.812991 5.838206 34 H 4.374821 2.655323 1.924545 2.488039 3.075833 35 H 4.872764 2.750058 2.166479 1.092111 2.154496 36 H 8.144712 5.732880 5.869227 4.953812 5.683893 37 H 8.578974 6.487859 6.781061 6.303461 7.067080 38 H 10.039287 8.262391 8.510223 8.263370 8.882984 39 H 8.601744 7.243058 6.914341 7.064441 7.216413 40 H 6.851634 5.129223 4.619222 4.608396 4.789574 41 H 3.912864 3.807867 2.725420 3.871174 3.833181 42 H 5.363124 6.108976 5.433883 6.185451 6.093984 43 H 4.887231 5.066503 4.698362 5.102198 5.371843 44 H 2.733702 1.090366 2.190355 2.807914 4.226844 45 H 3.309043 1.090313 2.180506 2.761903 4.198668 46 H 6.023454 4.220546 2.781815 2.169519 1.092032 47 H 6.795324 4.715387 3.510907 2.171523 1.092348 48 H 5.800450 4.242380 2.824860 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431304 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734893 6.613659 5.702191 0.000000 20 C 3.596573 2.537507 1.474676 4.227596 0.000000 21 C 4.716930 3.034768 2.503546 3.719582 1.400251 22 C 5.972913 4.411623 3.775460 2.453548 2.420880 23 C 6.316443 5.202715 4.266765 1.435434 2.792163 24 C 5.538492 4.939350 3.764801 2.453790 2.421014 25 C 4.155881 3.756635 2.486854 3.720105 1.399863 26 C 3.866637 6.243131 5.748581 10.258922 6.749630 27 C 4.882207 7.240919 6.555014 10.498469 7.364155 28 C 6.137879 8.534784 7.909051 11.834324 8.745675 29 C 6.585732 8.991411 8.551373 12.879844 9.539329 30 C 5.874187 8.214130 7.955363 12.694168 9.079965 31 C 4.527790 6.848310 6.598244 11.451424 7.747370 32 H 6.812159 8.021408 7.119106 8.896125 7.199022 33 H 5.697753 7.609061 7.193432 11.234976 8.049769 34 H 2.452976 4.195262 3.175495 7.072055 3.772337 35 H 2.120048 4.267311 4.329117 9.790047 5.699087 36 H 3.489705 1.079779 2.208785 6.611405 2.940071 37 H 4.822884 2.753559 2.729226 4.584739 2.161141 38 H 6.859510 5.077119 4.648609 2.675375 3.403673 39 H 6.179935 5.875688 4.633381 2.675761 3.403981 40 H 3.778678 4.023029 2.686514 4.593597 2.150939 41 H 4.904125 7.143512 6.283558 9.740557 6.905637 42 H 7.650920 10.059219 9.629214 13.898499 10.611229 43 H 6.517787 8.773208 8.654893 13.585920 9.854569 44 H 3.356328 5.095689 4.951259 9.787961 6.059501 45 H 2.579461 3.930863 3.509028 8.029962 4.423363 46 H 2.771809 4.805791 4.202410 8.590592 5.102895 47 H 2.697430 4.501057 4.416732 9.468565 5.611729 48 H 3.440354 5.716476 5.412504 10.249744 6.538512 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407635 1.399692 0.000000 24 C 2.789244 2.426713 1.399144 0.000000 25 C 2.414398 2.789161 2.407567 1.386120 0.000000 26 C 8.005920 9.042497 8.998168 7.904883 6.702701 27 C 8.678988 9.581264 9.337807 8.132020 7.056843 28 C 10.062187 10.964568 10.698327 9.472393 8.421629 29 C 10.818381 11.820448 11.681078 10.510608 9.378345 30 C 10.293831 11.396441 11.419662 10.343294 9.121407 31 C 8.937339 10.064385 10.147786 9.122053 7.867761 32 H 7.957285 8.390907 8.115124 7.366247 6.877969 33 H 9.046898 10.005258 10.067621 9.182904 8.135460 34 H 5.091733 5.978393 5.818355 4.709282 3.526885 35 H 6.793375 8.061465 8.385719 7.534696 6.162451 36 H 2.942635 4.261983 5.272409 5.281516 4.281315 37 H 1.084398 2.133399 3.385690 3.873406 3.401983 38 H 2.146845 1.083862 2.157586 3.408491 3.872998 39 H 3.873218 3.408600 2.157025 1.083981 2.147636 40 H 3.395692 3.872713 3.390746 2.142438 1.083568 41 H 8.239156 9.026504 8.651111 7.392581 6.419243 42 H 11.896383 12.887304 12.719928 11.529811 10.419475 43 H 11.021436 12.176218 12.282793 11.252762 9.998135 44 H 6.996818 8.149157 8.469511 7.717610 6.493455 45 H 5.341681 6.429126 6.724672 6.024309 4.851570 46 H 6.461630 7.448794 7.319191 6.159536 4.928043 47 H 6.817047 7.974640 8.117553 7.145084 5.828703 48 H 7.844132 8.946281 8.938132 7.824748 6.542660 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405793 1.385309 0.000000 29 C 2.825211 2.428903 1.384948 0.000000 30 C 2.443021 2.785969 2.380733 1.390395 0.000000 31 C 1.394884 2.378963 2.720500 2.394066 1.384310 32 H 5.559832 5.492834 6.270325 7.037735 7.091175 33 H 3.049817 3.543566 3.918374 3.899876 3.446002 34 H 3.196774 3.609150 4.993492 5.876988 5.634941 35 H 2.758459 4.040162 4.998696 5.055748 4.099518 36 H 7.296780 8.316112 9.604944 10.031205 9.209445 37 H 8.304593 9.118373 10.487195 11.129012 10.480132 38 H 10.013817 10.597398 11.981582 12.807334 12.337606 39 H 8.131942 8.174643 9.461963 10.592979 10.567289 40 H 5.898287 6.137634 7.480686 8.486297 8.320379 41 H 2.146037 1.081634 2.145994 3.402900 3.867497 42 H 3.908191 3.404877 2.147693 1.083161 2.162224 43 H 3.410127 3.868862 3.377267 2.162204 1.083386 44 H 2.752678 3.992915 4.928480 4.987743 4.059064 45 H 3.461353 4.469132 5.690061 6.121650 5.430989 46 H 3.332411 3.678443 4.770662 5.476096 5.248264 47 H 4.010165 4.743001 5.666706 5.989891 5.425449 48 H 2.668741 3.205881 3.956645 4.270868 3.875536 31 32 33 34 35 31 C 0.000000 32 H 6.399909 0.000000 33 H 2.983887 4.162722 0.000000 34 H 4.434779 5.025309 4.939823 0.000000 35 H 2.823878 7.125634 4.717960 3.490899 0.000000 36 H 7.845970 8.835493 8.537880 5.235494 5.212380 37 H 9.101476 8.415049 9.218531 5.622210 6.806269 38 H 10.990910 9.137381 10.836977 6.999110 8.928229 39 H 9.422519 7.414106 9.463093 4.995918 8.072189 40 H 7.124748 6.525011 7.563272 2.752355 5.623874 41 H 3.367022 5.154757 4.126554 3.169568 4.522651 42 H 3.386794 7.796175 4.661879 6.930403 6.063032 43 H 2.135604 7.883732 3.961829 6.556512 4.572220 44 H 2.821691 5.161008 2.696213 3.633691 2.562646 45 H 4.113855 4.605371 3.796712 2.539850 3.070300 46 H 4.258936 7.389859 6.180190 2.647880 3.061405 47 H 4.432632 8.586486 6.758199 3.889041 2.512468 48 H 3.076706 7.833359 5.640758 3.742880 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726900 2.457375 0.000000 39 H 6.291877 4.957346 4.303483 0.000000 40 H 4.747502 4.298107 4.956557 2.472102 0.000000 41 H 8.219248 8.790047 10.064950 7.332716 5.455331 42 H 11.095130 12.212082 13.878696 11.571414 9.507723 43 H 9.719476 11.124041 13.085617 11.529150 9.238627 44 H 5.985777 7.000189 8.945341 8.242307 6.075928 45 H 4.836381 5.447365 7.241127 6.598862 4.561287 46 H 5.816648 6.899109 8.475730 6.380799 4.040713 47 H 5.393021 7.007445 8.908455 7.556106 5.157907 48 H 6.714292 8.125836 9.936777 8.085786 5.700243 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950475 2.518485 0.000000 44 H 4.475723 5.984695 4.538860 0.000000 45 H 4.538490 7.176819 6.087551 1.771948 0.000000 46 H 3.518074 6.435963 6.082689 4.762099 4.411336 47 H 4.911896 6.909334 6.005865 4.906868 4.853018 48 H 3.563912 5.172094 4.573720 4.424122 4.756254 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774639 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319088 0.0729736 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4776394566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4351831750 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000060 -0.000011 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3520 3341. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3634 726. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000740 0.000000941 0.000000326 2 9 0.000000907 0.000001810 0.000001224 3 9 -0.000001015 -0.000000776 -0.000001213 4 8 0.000000570 -0.000000763 -0.000002812 5 7 0.000003059 -0.000000038 0.000000389 6 7 0.000003009 -0.000001857 0.000000667 7 7 0.000001763 -0.000001519 -0.000000116 8 7 -0.000001028 -0.000001797 0.000001775 9 7 -0.000000758 -0.000003418 -0.000002066 10 6 0.000000798 -0.000001934 -0.000001728 11 6 0.000001657 -0.000000616 0.000000611 12 6 -0.000000588 -0.000000370 0.000000255 13 6 -0.000000654 0.000001540 -0.000000648 14 6 0.000000545 0.000001719 0.000000831 15 6 -0.000002051 0.000002643 0.000000810 16 6 -0.000000303 0.000002117 0.000000757 17 6 -0.000000575 0.000001645 0.000000838 18 6 -0.000000379 0.000001739 0.000001002 19 6 0.000001682 -0.000002529 -0.000000972 20 6 0.000000202 -0.000001152 0.000000179 21 6 0.000000317 0.000000248 -0.000000267 22 6 0.000001564 -0.000001020 -0.000000615 23 6 -0.000002267 -0.000001636 -0.000000664 24 6 -0.000000159 -0.000001346 -0.000001365 25 6 -0.000000558 -0.000000391 -0.000001420 26 6 -0.000000204 0.000001342 0.000000321 27 6 -0.000000932 -0.000000134 -0.000001330 28 6 -0.000002137 0.000000215 0.000001806 29 6 -0.000000386 0.000001279 -0.000000290 30 6 0.000000305 0.000000812 0.000000547 31 6 -0.000000417 0.000000262 0.000001783 32 1 0.000002039 -0.000002215 -0.000001020 33 1 0.000001929 0.000000173 -0.000000173 34 1 -0.000001334 -0.000000622 0.000000239 35 1 -0.000000227 0.000002029 0.000000589 36 1 0.000001126 0.000001209 0.000001400 37 1 0.000000895 -0.000000187 -0.000000017 38 1 0.000000986 -0.000001358 -0.000000584 39 1 -0.000001011 -0.000002430 -0.000001582 40 1 -0.000001339 -0.000001106 -0.000001087 41 1 -0.000001151 -0.000000813 -0.000000562 42 1 -0.000001146 0.000000846 0.000000405 43 1 -0.000000242 0.000001832 0.000001283 44 1 0.000000908 0.000000825 0.000000150 45 1 0.000001413 0.000001085 0.000001207 46 1 -0.000001538 0.000000781 0.000000153 47 1 -0.000002036 0.000001654 0.000000540 48 1 -0.000001978 0.000001281 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003418 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002163 RMS 0.000000493 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 DE= -6.81D-10 DEPred=-7.57D-10 R= 9.00D-01 Trust test= 9.00D-01 RLast= 3.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00055 0.00248 0.00307 0.00505 Eigenvalues --- 0.00601 0.00718 0.00860 0.00998 0.01224 Eigenvalues --- 0.01412 0.01463 0.01722 0.01805 0.01874 Eigenvalues --- 0.01950 0.02005 0.02055 0.02111 0.02182 Eigenvalues --- 0.02200 0.02218 0.02221 0.02241 0.02256 Eigenvalues --- 0.02292 0.02347 0.02394 0.02439 0.02565 Eigenvalues --- 0.02650 0.02929 0.03277 0.03585 0.04328 Eigenvalues --- 0.04652 0.05009 0.05187 0.05250 0.05477 Eigenvalues --- 0.05639 0.05719 0.06094 0.06201 0.06536 Eigenvalues --- 0.07633 0.08046 0.08502 0.08995 0.10649 Eigenvalues --- 0.12061 0.13180 0.13653 0.13656 0.14640 Eigenvalues --- 0.14859 0.15004 0.15425 0.15473 0.15573 Eigenvalues --- 0.15879 0.15917 0.15964 0.16186 0.16553 Eigenvalues --- 0.17103 0.17797 0.18768 0.19523 0.19899 Eigenvalues --- 0.21021 0.21458 0.21646 0.22176 0.22285 Eigenvalues --- 0.22322 0.22866 0.23023 0.23394 0.24053 Eigenvalues --- 0.24660 0.24745 0.25351 0.25854 0.26740 Eigenvalues --- 0.27863 0.28902 0.29785 0.30394 0.30880 Eigenvalues --- 0.31896 0.32276 0.33329 0.34136 0.34421 Eigenvalues --- 0.34604 0.34751 0.34899 0.35071 0.35356 Eigenvalues --- 0.35451 0.35477 0.35549 0.35562 0.35652 Eigenvalues --- 0.35860 0.36033 0.36255 0.36680 0.37004 Eigenvalues --- 0.37668 0.38266 0.38619 0.39217 0.41174 Eigenvalues --- 0.41685 0.42343 0.43396 0.43842 0.44355 Eigenvalues --- 0.44686 0.45819 0.46602 0.46779 0.47362 Eigenvalues --- 0.48090 0.48381 0.48801 0.49456 0.50577 Eigenvalues --- 0.51733 0.52397 0.53238 0.54792 0.60193 Eigenvalues --- 0.61589 0.65184 1.26439 Eigenvalue 1 is 3.70D-09 Eigenvector: D38 D32 D37 D31 D36 1 0.24388 0.24324 0.23274 0.23210 0.22324 D30 D35 D48 D50 D52 1 0.22260 0.17301 -0.17152 -0.16609 -0.16367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 140 139 138 137 136 RFO step: Lambda=-1.32699417D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.09827 -0.01364 0.80518 0.24529 0.06143 Iteration 1 RMS(Cart)= 0.00002804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 -0.00001 0.00000 2.71257 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 -0.00001 0.00000 -0.00001 1.86061 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11299 0.00000 0.00001 0.00000 0.00000 2.11299 A5 2.25553 0.00000 -0.00001 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93135 0.00000 -0.00001 0.00000 -0.00001 1.93134 A19 1.91786 0.00000 0.00001 0.00000 0.00002 1.91788 A20 1.89709 0.00000 0.00000 -0.00001 0.00000 1.89708 A21 1.91352 0.00000 0.00001 0.00000 0.00001 1.91353 A22 1.92945 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86965 0.00000 0.00000 0.00001 0.00000 1.86965 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 0.00000 -0.00001 1.90809 A26 1.92754 0.00000 0.00001 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 -0.00001 1.94412 A28 1.92662 0.00000 0.00001 0.00000 0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 -0.00001 1.92285 A34 1.92530 0.00000 0.00001 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15191 0.00000 0.00001 0.00000 0.00001 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00001 2.10973 A44 2.24730 0.00000 -0.00001 0.00000 -0.00001 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 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 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 -0.00001 -0.00001 -0.00002 3.14149 A85 3.14187 0.00000 0.00002 0.00002 0.00004 3.14191 D1 0.00025 0.00000 0.00001 0.00001 0.00002 0.00027 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 -0.00001 -0.00001 -0.00002 0.00806 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26448 0.00000 0.00000 -0.00002 -0.00002 1.26446 D6 -0.84896 0.00000 0.00000 -0.00002 -0.00002 -0.84897 D7 -2.94999 0.00000 0.00000 -0.00002 -0.00002 -2.95001 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00507 D9 3.08666 0.00000 0.00000 0.00000 0.00000 3.08666 D10 -0.00608 0.00000 0.00000 0.00001 0.00001 -0.00608 D11 -3.14013 0.00000 -0.00001 0.00000 -0.00001 -3.14014 D12 -3.08131 0.00000 0.00000 0.00001 0.00001 -3.08130 D13 0.06782 0.00000 -0.00001 0.00000 -0.00001 0.06782 D14 -1.58261 0.00000 0.00002 -0.00001 0.00002 -1.58260 D15 2.55893 0.00000 0.00004 -0.00001 0.00003 2.55896 D16 0.51523 0.00000 0.00004 -0.00001 0.00003 0.51527 D17 1.48598 0.00000 0.00003 -0.00001 0.00002 1.48599 D18 -0.65566 0.00000 0.00004 -0.00001 0.00003 -0.65563 D19 -2.69936 0.00000 0.00004 -0.00001 0.00003 -2.69933 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 -0.00001 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 0.00001 0.00001 -0.00085 D23 -3.13534 0.00000 0.00001 0.00000 0.00001 -3.13534 D24 0.00412 0.00000 0.00000 -0.00001 -0.00001 0.00411 D25 3.13782 0.00000 0.00001 0.00000 0.00001 3.13782 D26 -0.00851 0.00000 -0.00002 -0.00001 -0.00003 -0.00854 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01514 0.00000 0.00001 0.00000 0.00001 0.01516 D29 -3.13629 0.00000 -0.00001 0.00000 0.00000 -3.13629 D30 0.95272 0.00000 0.00001 -0.00003 -0.00003 0.95269 D31 3.07485 0.00000 0.00000 -0.00003 -0.00003 3.07482 D32 -1.09203 0.00000 0.00001 -0.00004 -0.00003 -1.09206 D33 3.07682 0.00000 -0.00001 -0.00002 -0.00003 3.07679 D34 -1.08424 0.00000 -0.00001 -0.00002 -0.00003 -1.08427 D35 1.03207 0.00000 -0.00001 -0.00003 -0.00003 1.03204 D36 -1.11122 0.00000 0.00000 -0.00003 -0.00003 -1.11125 D37 1.01091 0.00000 0.00000 -0.00003 -0.00004 1.01088 D38 3.12722 0.00000 0.00000 -0.00003 -0.00004 3.12719 D39 -1.04234 0.00000 0.00001 -0.00001 0.00000 -1.04234 D40 1.08945 0.00000 0.00001 -0.00001 0.00000 1.08945 D41 -3.13061 0.00000 0.00001 -0.00001 0.00001 -3.13060 D42 3.12830 0.00000 0.00000 -0.00001 -0.00001 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00000 0.00000 0.00000 1.04002 D45 1.02372 0.00000 0.00000 -0.00001 0.00000 1.02372 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06455 0.00000 0.00001 0.00000 0.00001 -1.06454 D48 -0.02878 0.00000 -0.00001 0.00002 0.00001 -0.02877 D49 -3.13849 0.00000 -0.00001 0.00002 0.00001 -3.13848 D50 2.04345 0.00000 0.00000 0.00002 0.00002 2.04347 D51 -1.06625 0.00000 0.00000 0.00002 0.00002 -1.06624 D52 -2.13104 0.00000 0.00000 0.00002 0.00002 -2.13102 D53 1.04244 0.00000 -0.00001 0.00002 0.00001 1.04246 D54 1.00707 0.00000 -0.00002 -0.00001 -0.00003 1.00704 D55 3.10354 0.00000 -0.00002 -0.00001 -0.00003 3.10350 D56 -1.08915 0.00000 -0.00002 -0.00001 -0.00003 -1.08918 D57 -1.13151 0.00000 -0.00003 -0.00002 -0.00004 -1.13156 D58 0.96495 0.00000 -0.00003 -0.00001 -0.00004 0.96491 D59 3.05545 0.00000 -0.00002 -0.00001 -0.00004 3.05542 D60 3.08504 0.00000 -0.00003 -0.00002 -0.00004 3.08500 D61 -1.10168 0.00000 -0.00003 -0.00001 -0.00004 -1.10172 D62 0.98882 0.00000 -0.00002 -0.00001 -0.00004 0.98879 D63 2.36968 0.00000 0.00001 0.00003 0.00004 2.36972 D64 -0.78750 0.00000 0.00000 0.00002 0.00002 -0.78748 D65 -1.76456 0.00000 0.00001 0.00003 0.00004 -1.76452 D66 1.36145 0.00000 0.00000 0.00002 0.00002 1.36146 D67 0.30965 0.00000 0.00001 0.00003 0.00004 0.30969 D68 -2.84752 0.00000 0.00000 0.00002 0.00001 -2.84751 D69 -0.01466 0.00000 0.00000 0.00000 0.00001 -0.01465 D70 3.13762 0.00000 0.00002 0.00000 0.00002 3.13764 D71 3.10445 0.00000 0.00000 -0.00001 -0.00001 3.10444 D72 -0.02646 0.00000 0.00001 -0.00001 0.00001 -0.02645 D73 2.83196 0.00000 0.00001 0.00000 0.00001 2.83197 D74 -0.30742 0.00000 0.00001 0.00000 0.00000 -0.30741 D75 -0.32081 0.00000 -0.00001 0.00000 -0.00001 -0.32082 D76 2.82301 0.00000 -0.00001 0.00000 -0.00002 2.82299 D77 3.13260 0.00000 -0.00001 0.00000 -0.00001 3.13259 D78 -0.02753 0.00000 0.00000 -0.00001 0.00000 -0.02754 D79 -0.01120 0.00000 -0.00001 0.00001 0.00000 -0.01120 D80 3.11185 0.00000 0.00001 0.00000 0.00001 3.11186 D81 -3.13625 0.00000 0.00001 0.00001 0.00002 -3.13623 D82 -0.00116 0.00000 0.00000 -0.00001 -0.00001 -0.00117 D83 0.00752 0.00000 0.00001 0.00000 0.00001 0.00753 D84 -3.14057 0.00000 0.00000 -0.00001 -0.00002 -3.14059 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13920 0.00000 0.00001 0.00000 0.00001 3.13921 D87 -3.11602 0.00000 -0.00002 0.00000 -0.00002 -3.11604 D88 0.01590 0.00000 0.00000 0.00001 0.00000 0.01590 D89 3.13796 0.00000 0.00002 0.00001 0.00003 3.13798 D90 0.00039 0.00000 0.00001 0.00001 0.00002 0.00041 D91 0.00602 0.00000 0.00000 0.00000 0.00001 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 -3.14157 0.00000 -0.00002 0.00000 -0.00002 -3.14159 D94 0.00318 0.00000 0.00000 0.00000 -0.00001 0.00318 D95 -0.00400 0.00000 -0.00001 0.00000 -0.00001 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13508 0.00000 0.00001 0.00001 0.00002 -3.13506 D99 3.13841 0.00000 -0.00001 -0.00001 -0.00002 3.13839 D100 0.00335 0.00000 0.00000 0.00001 0.00001 0.00336 D101 -3.10967 0.00000 0.00001 0.00000 0.00001 -3.10966 D102 0.02720 0.00000 0.00001 0.00000 0.00001 0.02721 D103 0.00175 0.00000 0.00001 0.00000 0.00001 0.00176 D104 3.13862 0.00000 0.00001 0.00000 0.00001 3.13863 D105 -0.02214 0.00000 0.00000 0.00001 0.00001 -0.02213 D106 3.10873 0.00000 -0.00001 0.00000 -0.00001 3.10872 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 -0.00001 3.13916 D110 -0.00043 0.00000 -0.00001 0.00000 0.00000 -0.00043 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 -0.00001 0.00000 -0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13177 0.00000 -0.00001 -0.00001 -0.00002 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 -0.00001 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.687424D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992929 7.927642 6.677253 2 9 0 -2.006947 10.812400 2.835658 3 9 0 2.412073 9.469326 -0.000075 4 8 0 1.072971 8.393428 4.471287 5 7 0 1.117242 11.169732 5.084425 6 7 0 2.151808 10.906573 5.914662 7 7 0 2.699595 12.550929 4.462318 8 7 0 -0.511403 7.358194 6.486237 9 7 0 3.789832 4.281896 11.978550 10 6 0 3.071522 11.759375 5.503081 11 6 0 1.463992 12.145385 4.227296 12 6 0 -0.104892 10.396160 5.145326 13 6 0 -0.064487 9.169029 4.193461 14 6 0 -1.365216 8.319471 4.372183 15 6 0 -1.373808 7.104283 3.433538 16 6 0 -1.499411 7.859318 5.800376 17 6 0 -2.209287 7.235614 8.040540 18 6 0 -0.890964 7.007083 7.765336 19 6 0 2.997885 4.744257 11.268396 20 6 0 0.109679 6.428963 8.681394 21 6 0 -0.108397 6.398418 10.064221 22 6 0 0.832840 5.843589 10.916351 23 6 0 2.017535 5.316178 10.389598 24 6 0 2.251300 5.348941 9.010510 25 6 0 1.300605 5.902608 8.167327 26 6 0 0.062483 9.652373 2.751379 27 6 0 1.187998 9.325400 1.997163 28 6 0 1.313294 9.799605 0.701591 29 6 0 0.353007 10.600217 0.105815 30 6 0 -0.775524 10.932572 0.846863 31 6 0 -0.899213 10.457757 2.141301 32 1 0 4.042625 11.816697 5.974126 33 1 0 0.794469 12.524810 3.468872 34 1 0 0.904574 7.946464 5.320449 35 1 0 -2.219804 8.957079 4.135873 36 1 0 -2.757811 7.021973 8.945747 37 1 0 -1.011581 6.825510 10.485849 38 1 0 0.658250 5.825416 11.985904 39 1 0 3.170017 4.940459 8.605397 40 1 0 1.475415 5.924275 7.098172 41 1 0 1.961283 8.705347 2.430173 42 1 0 0.485522 10.953738 -0.909420 43 1 0 -1.558827 11.555869 0.432541 44 1 0 -0.946224 11.045181 4.900719 45 1 0 -0.210288 10.061474 6.177634 46 1 0 -0.494642 6.482347 3.614642 47 1 0 -2.270422 6.502941 3.599950 48 1 0 -1.365101 7.426710 2.389970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904267 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649170 4.244126 4.789971 0.000000 5 N 5.471905 3.865901 5.515442 2.843548 0.000000 6 N 5.993654 5.175361 6.092415 3.092430 1.352358 7 N 7.660649 5.274471 5.430644 4.464393 2.190562 8 N 2.553180 5.243559 7.421309 2.764412 4.375544 9 N 9.348853 12.642887 13.126123 8.980258 10.105147 10 C 7.269004 5.814013 5.996993 4.048260 2.083786 11 C 6.607252 3.970002 5.092231 3.780160 1.344174 12 C 4.096479 3.020866 5.802523 2.419220 1.447665 13 C 4.035596 2.883998 4.879474 1.404477 2.488597 14 C 2.848917 2.997903 5.891240 2.441321 3.846280 15 C 3.717682 3.808997 5.631697 2.953903 5.045655 16 C 1.733255 4.215192 7.178932 2.944300 4.279989 17 C 1.718007 6.318634 9.539283 4.985310 5.939839 18 C 2.539608 6.326735 8.790580 4.077960 5.343017 19 C 8.191604 11.531772 12.233066 7.951254 9.114003 20 C 3.986075 7.607053 9.482232 4.744687 6.035583 21 C 4.704317 8.679853 10.820042 6.054470 7.004713 22 C 6.078630 9.902074 11.610698 6.935286 7.903167 23 C 6.760621 10.171869 11.195964 6.737067 7.951068 24 C 6.292513 9.279593 9.909292 5.591235 7.112091 25 C 4.975492 7.966973 8.981275 4.462815 6.105777 26 C 5.265237 2.373880 3.622785 2.358837 2.976239 27 C 6.429395 3.622419 2.346920 2.646335 3.596908 28 C 7.599758 4.074800 1.344892 4.030595 4.596185 29 C 7.843580 3.614754 2.351569 4.944250 5.069020 30 C 6.923867 2.342253 3.608209 4.795898 4.647121 31 C 5.599998 1.354613 4.065354 3.685078 3.637990 32 H 8.069582 6.888825 6.622683 4.774531 3.125380 33 H 6.765504 3.343836 4.897572 4.260366 2.133174 34 H 4.126960 4.781708 5.735820 0.974274 3.238888 35 H 2.848873 2.275540 6.230790 3.357465 4.114786 36 H 2.453892 7.229407 10.618144 6.047857 6.865112 37 H 4.432362 8.683977 11.343093 6.555813 7.251175 38 H 6.777333 10.756407 12.649809 7.952116 8.740870 39 H 7.114977 9.724738 9.753936 5.780265 7.444124 40 H 4.914952 7.361361 7.989357 3.627562 5.630124 41 H 6.571660 4.511201 2.587080 2.247784 3.718958 42 H 8.877752 4.500887 2.596533 5.987678 6.030912 43 H 7.363226 2.555098 4.506536 5.765315 5.380564 44 H 4.130874 2.333194 6.146483 3.360559 2.075368 45 H 3.542025 3.867903 6.737322 2.709383 2.045893 46 H 4.208313 4.652230 5.516993 2.616005 5.170107 47 H 3.467215 4.384632 6.609492 3.938457 5.954735 48 H 4.613194 3.474695 4.914431 3.348226 5.237588 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473297 6.432049 0.000000 9 N 9.129086 11.227612 7.624286 0.000000 10 C 1.320055 1.359439 5.759717 9.917679 0.000000 11 C 2.203394 1.321521 5.649973 11.283879 2.088249 12 C 2.438256 3.602038 3.345524 9.962231 3.475047 13 C 3.300539 4.376035 2.955618 9.967320 4.273120 14 C 4.630528 5.868224 2.474323 10.036601 5.726824 15 C 5.748335 6.878732 3.182324 10.375272 6.761202 16 C 4.757124 6.436868 1.302954 8.885036 6.016001 17 C 6.083950 8.071763 2.305144 7.760270 7.402030 18 C 5.281049 7.384868 1.379652 6.862045 6.588124 19 C 8.206855 10.361264 6.482038 1.159861 9.080537 20 C 5.645715 7.873166 2.463317 5.387454 6.876590 21 C 6.530761 8.781772 3.726333 4.831202 7.723713 22 C 7.238120 9.493562 4.871030 3.508697 8.325366 23 C 7.162095 9.377605 5.079526 2.595293 8.154982 24 C 6.362504 8.529692 4.247538 3.509263 7.353128 25 C 5.553262 7.738504 2.868479 4.832016 6.673536 26 C 3.993076 4.275898 4.420607 11.308220 4.589732 27 C 4.333108 4.331968 5.187451 11.481923 4.665121 28 C 5.394867 4.861551 6.538511 12.796412 5.475982 29 C 6.088698 5.318917 7.208863 13.881455 6.153410 30 C 5.852566 5.269445 6.681951 13.747306 6.096207 31 C 4.873234 4.766541 5.351276 12.525967 5.363069 32 H 2.099298 2.151369 6.393722 9.637958 1.080838 33 H 3.231555 2.148749 6.124028 12.220166 3.147836 34 H 3.266638 5.015933 1.926166 8.129211 4.389454 35 H 5.106428 6.101050 3.316516 10.930720 6.141682 36 H 6.955714 8.969603 3.347923 7.718649 8.262933 37 H 6.896221 9.101438 4.065812 5.634864 8.114353 38 H 8.056604 10.295822 5.827850 3.491320 9.113877 39 H 6.623543 8.677883 4.887651 3.492282 7.492108 40 H 5.165414 7.235944 2.525478 5.645531 6.256219 41 H 4.125937 4.411714 4.937676 10.680918 4.472414 42 H 7.024729 6.025671 8.283570 14.883941 6.961079 43 H 6.651619 5.946714 7.440753 14.657051 6.869638 44 H 3.262682 3.968812 4.036931 10.875107 4.124948 45 H 2.522468 4.196084 2.737449 9.113457 3.756084 46 H 5.645136 6.910094 3.002240 9.651614 6.643098 47 H 6.656274 7.875462 3.486582 10.576419 7.732294 48 H 6.074664 6.861050 4.184842 11.331551 6.938809 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346056 1.553554 0.000000 14 C 4.760570 2.549275 1.563836 0.000000 15 C 5.839167 3.921329 2.560269 1.535517 0.000000 16 C 5.443042 2.968054 2.521215 1.506481 2.487525 17 C 7.220779 4.774913 4.810226 3.917147 4.683987 18 C 6.668260 4.355251 4.256215 3.668892 4.359709 19 C 10.329889 8.891750 8.888838 8.909353 9.277199 20 C 7.372288 5.318691 5.261164 4.931393 5.495160 21 C 8.340847 6.338571 6.491844 6.137535 6.787155 22 C 9.211647 7.410127 7.553873 7.334002 7.902603 23 C 9.215120 7.603506 7.587582 7.528085 7.942625 24 C 8.348092 6.779802 6.569620 6.589182 6.879335 25 C 7.383956 5.594634 5.322086 5.229814 5.568237 26 C 3.218333 2.512413 1.526219 2.538101 3.003504 27 C 3.605826 3.567775 2.533159 3.629258 3.682307 28 C 4.237451 4.702542 3.806450 4.778959 4.684956 29 C 4.539652 5.064384 4.351029 5.133808 5.126128 30 C 4.232455 4.383408 3.849074 4.427630 4.658822 31 C 3.575500 3.107877 2.562995 3.125101 3.625038 32 H 3.131900 4.461696 5.200893 6.636381 7.615719 33 H 1.080477 2.854908 3.538941 4.813012 5.838218 34 H 4.374799 2.655316 1.924539 2.488030 3.075830 35 H 4.872782 2.750055 2.166478 1.092111 2.154492 36 H 8.144738 5.732916 5.869248 4.953818 5.683898 37 H 8.578986 6.487898 6.781092 6.303482 7.067108 38 H 10.039284 8.262421 8.510245 8.263382 8.883002 39 H 8.601700 7.243052 6.914333 7.064430 7.216412 40 H 6.851589 5.129205 4.619208 4.608380 4.789575 41 H 3.912903 3.807884 2.725422 3.871162 3.833141 42 H 5.363141 6.108963 5.433883 6.185460 6.093988 43 H 4.887241 5.066477 4.698358 5.102208 5.371856 44 H 2.733694 1.090367 2.190347 2.807917 4.226834 45 H 3.309035 1.090314 2.180519 2.761899 4.198669 46 H 6.023420 4.220525 2.781784 2.169514 1.092032 47 H 6.795335 4.715385 3.510901 2.171525 1.092347 48 H 5.800468 4.242375 2.824863 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226562 1.365993 0.000000 19 C 7.734890 6.613664 5.702189 0.000000 20 C 3.596575 2.537515 1.474677 4.227593 0.000000 21 C 4.716940 3.034785 2.503549 3.719580 1.400250 22 C 5.972919 4.411639 3.775462 2.453545 2.420879 23 C 6.316441 5.202723 4.266764 1.435432 2.792161 24 C 5.538482 4.939353 3.764800 2.453789 2.421013 25 C 4.155871 3.756637 2.486853 3.720103 1.399864 26 C 3.866645 6.243147 5.748599 10.258936 6.749643 27 C 4.882212 7.240936 6.555036 10.498491 7.364174 28 C 6.137885 8.534798 7.909072 11.834347 8.745695 29 C 6.585743 8.991427 8.551394 12.879863 9.539347 30 C 5.874197 8.214143 7.955379 12.694180 9.079976 31 C 4.527798 6.848321 6.598256 11.451433 7.747377 32 H 6.812137 8.021395 7.119068 8.896077 7.198961 33 H 5.697773 7.609093 7.193442 11.234973 8.049763 34 H 2.452972 4.195275 3.175511 7.072069 3.772349 35 H 2.120051 4.267315 4.329123 9.790048 5.699090 36 H 3.489710 1.079779 2.208780 6.611408 2.940075 37 H 4.822903 2.753583 2.729232 4.584736 2.161141 38 H 6.859520 5.077138 4.648612 2.675371 3.403672 39 H 6.179922 5.875688 4.633379 2.675760 3.403981 40 H 3.778659 4.023021 2.686509 4.593596 2.150939 41 H 4.904124 7.143526 6.283579 9.740583 6.905658 42 H 7.650932 10.059235 9.629236 13.898519 10.611247 43 H 6.517797 8.773217 8.654905 13.585928 9.854575 44 H 3.356356 5.095744 4.951295 9.788001 6.059531 45 H 2.579468 3.930890 3.509049 8.030008 4.423385 46 H 2.771831 4.805829 4.202461 8.590615 5.102944 47 H 2.697423 4.501042 4.416730 9.468532 5.611722 48 H 3.440358 5.716477 5.412528 10.249764 6.538539 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426713 1.399143 0.000000 25 C 2.414399 2.789161 2.407566 1.386119 0.000000 26 C 8.005941 9.042514 8.998178 7.904883 6.702699 27 C 8.679014 9.581287 9.337824 8.132028 7.056849 28 C 10.062212 10.964589 10.698343 9.472402 8.421637 29 C 10.818404 11.820467 11.681092 10.510615 9.378350 30 C 10.293848 11.396454 11.419669 10.343294 9.121406 31 C 8.937353 10.064395 10.147790 9.122048 7.867755 32 H 7.957236 8.390848 8.115056 7.366162 6.877882 33 H 9.046905 10.005256 10.067607 9.182876 8.135430 34 H 5.091751 5.978407 5.818364 4.709283 3.526883 35 H 6.793386 8.061473 8.385718 7.534688 6.162442 36 H 2.942651 4.262000 5.272416 5.281517 4.281315 37 H 1.084397 2.133399 3.385689 3.873405 3.401984 38 H 2.146845 1.083861 2.157585 3.408490 3.872998 39 H 3.873217 3.408599 2.157024 1.083981 2.147635 40 H 3.395692 3.872713 3.390746 2.142439 1.083569 41 H 8.239186 9.026530 8.651131 7.392591 6.419250 42 H 11.896406 12.887324 12.719943 11.529819 10.419482 43 H 11.021447 12.176226 12.282796 11.252759 9.998131 44 H 6.996865 8.149200 8.469542 7.717623 6.493461 45 H 5.341715 6.429161 6.724706 6.024332 4.851582 46 H 6.461680 7.448838 7.319222 6.159562 4.928078 47 H 6.817043 7.974629 8.117530 7.145057 5.828685 48 H 7.844159 8.946307 8.938155 7.824771 6.542686 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384947 0.000000 30 C 2.443020 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384312 32 H 5.559850 5.492876 6.270370 7.037768 7.091196 33 H 3.049836 3.543588 3.918388 3.899884 3.446017 34 H 3.196774 3.609158 4.993499 5.876993 5.634940 35 H 2.758458 4.040155 4.998692 5.055752 4.099525 36 H 7.296799 8.316130 9.604960 10.031223 9.209461 37 H 8.304625 9.118409 10.487229 11.129044 10.480159 38 H 10.013840 10.597427 11.981610 12.807358 12.337625 39 H 8.131939 8.174647 9.461970 10.592984 10.567287 40 H 5.898280 6.137634 7.480689 8.486301 8.320375 41 H 2.146036 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404876 2.147693 1.083161 2.162225 43 H 3.410125 3.868861 3.377266 2.162205 1.083386 44 H 2.752648 3.992892 4.928443 4.987695 4.059010 45 H 3.461358 4.469155 5.690073 6.121645 5.430969 46 H 3.332367 3.678378 4.770608 5.476060 5.248237 47 H 4.010167 4.742982 5.666701 5.989911 5.425480 48 H 2.668742 3.205875 3.956646 4.270879 3.875544 31 32 33 34 35 31 C 0.000000 32 H 6.399924 0.000000 33 H 2.983909 4.162720 0.000000 34 H 4.434774 5.025272 4.939809 0.000000 35 H 2.823882 7.125630 4.717991 3.490888 0.000000 36 H 7.845985 8.835488 8.537920 5.235508 5.212387 37 H 9.101501 8.415022 9.218558 5.622236 6.806290 38 H 10.990927 9.137336 10.836987 6.999129 8.928242 39 H 9.422512 7.414019 9.463060 4.995916 8.072177 40 H 7.124738 6.524928 7.563239 2.752346 5.623856 41 H 3.367020 5.154812 4.126578 3.169579 4.522639 42 H 3.386796 7.796210 4.661883 6.930409 6.063037 43 H 2.135603 7.883747 3.961837 6.556508 4.572228 44 H 2.821642 5.161013 2.696201 3.633686 2.562648 45 H 4.113835 4.605377 3.796703 2.539873 3.070282 46 H 4.258907 7.389807 6.180163 2.647871 3.061399 47 H 4.432656 8.586459 6.758228 3.889020 2.512482 48 H 3.076708 7.833368 5.640780 3.742897 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.336628 0.000000 38 H 4.726920 2.457374 0.000000 39 H 6.291874 4.957346 4.303481 0.000000 40 H 4.747492 4.298108 4.956557 2.472103 0.000000 41 H 8.219264 8.790086 10.064983 7.332722 5.455331 42 H 11.095148 12.212114 13.878721 11.571421 9.507729 43 H 9.719489 11.124062 13.085630 11.529145 9.238621 44 H 5.985843 7.000255 8.945398 8.242312 6.075922 45 H 4.836413 5.447407 7.241170 6.598886 4.561294 46 H 5.816684 6.899164 8.475774 6.380814 4.040737 47 H 5.393003 7.007448 8.908444 7.556072 5.157878 48 H 6.714289 8.125865 9.936803 8.085807 5.700264 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950473 2.518489 0.000000 44 H 4.475714 5.984644 4.538799 0.000000 45 H 4.538531 7.176812 6.087517 1.771947 0.000000 46 H 3.517991 6.435930 6.082670 4.762077 4.411342 47 H 4.911852 6.909359 6.005908 4.906877 4.853016 48 H 3.563896 5.172108 4.573730 4.424099 4.756257 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319091 0.0729734 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4761624530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4337062680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000000 -0.000007 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2266 859. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2369 82. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000987 0.000003452 0.000001087 2 9 -0.000000235 0.000001158 0.000000964 3 9 -0.000001387 -0.000000758 -0.000000788 4 8 -0.000000231 -0.000000605 -0.000000233 5 7 0.000002646 0.000001036 -0.000000450 6 7 0.000001742 -0.000001903 0.000000268 7 7 0.000000672 -0.000000503 0.000000354 8 7 0.000000004 0.000000710 0.000002285 9 7 -0.000000178 -0.000002150 -0.000002813 10 6 0.000002085 -0.000002450 -0.000001346 11 6 0.000002324 -0.000001293 -0.000001228 12 6 -0.000000930 -0.000000073 0.000001333 13 6 -0.000000514 0.000001589 0.000000413 14 6 -0.000000419 0.000001988 0.000000247 15 6 -0.000001808 0.000001754 0.000000648 16 6 0.000000070 -0.000000439 0.000000614 17 6 0.000000985 -0.000000054 0.000001252 18 6 0.000000694 0.000001269 -0.000002583 19 6 0.000001183 -0.000004536 0.000000768 20 6 -0.000000350 -0.000000631 -0.000000281 21 6 0.000000674 0.000000561 -0.000000391 22 6 -0.000000157 -0.000001840 -0.000000440 23 6 -0.000000751 -0.000000747 -0.000001346 24 6 -0.000000004 -0.000001643 -0.000001728 25 6 -0.000001934 -0.000001453 -0.000001600 26 6 -0.000000468 0.000000262 0.000000884 27 6 -0.000000978 -0.000000466 0.000000009 28 6 -0.000000894 0.000000202 0.000000219 29 6 -0.000001002 0.000000717 -0.000000293 30 6 -0.000000715 0.000001081 0.000001680 31 6 0.000000778 0.000002292 0.000000307 32 1 0.000002391 -0.000002299 -0.000000925 33 1 0.000002037 -0.000000230 0.000000762 34 1 0.000000073 -0.000000596 -0.000000917 35 1 -0.000000513 0.000002306 0.000001159 36 1 0.000000475 0.000001698 0.000001146 37 1 0.000000653 0.000000308 0.000000006 38 1 0.000001110 -0.000001062 -0.000000416 39 1 -0.000000902 -0.000002254 -0.000001581 40 1 -0.000000832 -0.000000453 -0.000000697 41 1 -0.000000779 -0.000000685 -0.000000511 42 1 -0.000001174 0.000000877 0.000000417 43 1 0.000000030 0.000001823 0.000001107 44 1 0.000002011 0.000001011 0.000000886 45 1 0.000001433 -0.000000139 0.000000371 46 1 -0.000001821 0.000000335 0.000000088 47 1 -0.000002147 0.000001623 0.000000580 48 1 -0.000001962 0.000001216 0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004536 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002567 RMS 0.000000452 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 DE= 4.59D-11 DEPred=-2.69D-10 R=-1.71D-01 Trust test=-1.71D-01 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00166 0.00287 0.00362 0.00505 Eigenvalues --- 0.00665 0.00845 0.00950 0.01194 0.01406 Eigenvalues --- 0.01423 0.01618 0.01755 0.01813 0.01948 Eigenvalues --- 0.01978 0.02050 0.02094 0.02141 0.02200 Eigenvalues --- 0.02212 0.02220 0.02242 0.02262 0.02292 Eigenvalues --- 0.02338 0.02398 0.02439 0.02528 0.02635 Eigenvalues --- 0.02664 0.03105 0.03324 0.03719 0.04533 Eigenvalues --- 0.04764 0.05028 0.05156 0.05355 0.05501 Eigenvalues --- 0.05726 0.06005 0.06168 0.06363 0.06710 Eigenvalues --- 0.07827 0.08196 0.08534 0.09019 0.10718 Eigenvalues --- 0.12138 0.12891 0.13245 0.13901 0.14884 Eigenvalues --- 0.14961 0.15141 0.15402 0.15458 0.15790 Eigenvalues --- 0.15894 0.15948 0.15974 0.16451 0.16662 Eigenvalues --- 0.17569 0.18020 0.19044 0.19090 0.20419 Eigenvalues --- 0.21467 0.21580 0.21816 0.21914 0.22260 Eigenvalues --- 0.22423 0.22891 0.23077 0.23751 0.24132 Eigenvalues --- 0.24422 0.24690 0.25175 0.25677 0.27121 Eigenvalues --- 0.28369 0.28993 0.29275 0.30542 0.31552 Eigenvalues --- 0.32007 0.32469 0.32997 0.34027 0.34433 Eigenvalues --- 0.34708 0.34862 0.34889 0.35068 0.35410 Eigenvalues --- 0.35466 0.35477 0.35553 0.35566 0.35651 Eigenvalues --- 0.35917 0.36107 0.36255 0.36575 0.37102 Eigenvalues --- 0.38016 0.38576 0.38657 0.39473 0.41322 Eigenvalues --- 0.42092 0.42254 0.43511 0.43889 0.44649 Eigenvalues --- 0.44788 0.45549 0.46462 0.46782 0.47205 Eigenvalues --- 0.47942 0.48149 0.48969 0.49460 0.50888 Eigenvalues --- 0.52097 0.52195 0.53370 0.54778 0.60196 Eigenvalues --- 0.60986 0.64976 1.26319 Eigenvalue 1 is 3.35D-08 Eigenvector: D65 D67 D63 D13 D12 1 -0.26574 -0.25477 -0.24660 0.23090 0.22321 D89 D66 D9 D18 D68 1 -0.18878 -0.17357 -0.17020 -0.16618 -0.16259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 141 140 139 138 137 RFO step: Lambda=-1.11032971D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.07287 0.03525 0.02193 0.51073 0.35922 Iteration 1 RMS(Cart)= 0.00003402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71257 0.00000 0.00000 0.00000 0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86061 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 -0.00001 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89708 0.00000 0.00001 0.00000 0.00001 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 0.00000 0.00000 -0.00001 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00000 -0.00001 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00001 0.00000 0.00001 3.14150 A85 3.14191 0.00000 -0.00002 0.00000 -0.00002 3.14188 D1 0.00027 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12761 0.00000 0.00000 0.00000 -0.00001 3.12761 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 -0.00001 -3.11310 D5 1.26446 0.00000 0.00002 -0.00002 0.00000 1.26446 D6 -0.84897 0.00000 0.00002 -0.00001 0.00001 -0.84897 D7 -2.95001 0.00000 0.00002 -0.00001 0.00001 -2.95000 D8 0.00507 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08666 0.00000 0.00000 0.00001 0.00001 3.08667 D10 -0.00608 0.00000 -0.00001 0.00000 -0.00001 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08130 0.00000 -0.00001 -0.00001 -0.00002 -3.08132 D13 0.06782 0.00000 0.00000 -0.00001 -0.00001 0.06781 D14 -1.58260 0.00000 0.00000 0.00000 0.00000 -1.58260 D15 2.55896 0.00000 0.00000 0.00001 0.00001 2.55897 D16 0.51527 0.00000 0.00000 0.00001 0.00000 0.51527 D17 1.48599 0.00000 0.00000 0.00001 0.00001 1.48600 D18 -0.65563 0.00000 0.00000 0.00002 0.00002 -0.65561 D19 -2.69933 0.00000 0.00000 0.00001 0.00001 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 -0.00001 0.00000 -0.00001 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00411 0.00000 0.00001 0.00000 0.00001 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00854 0.00000 0.00001 0.00000 0.00001 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00001 -3.13583 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95269 0.00000 0.00003 0.00001 0.00004 0.95273 D31 3.07482 0.00000 0.00003 0.00001 0.00004 3.07486 D32 -1.09206 0.00000 0.00003 0.00001 0.00004 -1.09202 D33 3.07679 0.00000 0.00002 0.00000 0.00003 3.07681 D34 -1.08427 0.00000 0.00002 0.00000 0.00003 -1.08424 D35 1.03204 0.00000 0.00003 0.00000 0.00003 1.03207 D36 -1.11125 0.00000 0.00003 0.00001 0.00004 -1.11122 D37 1.01088 0.00000 0.00003 0.00001 0.00004 1.01091 D38 3.12719 0.00000 0.00003 0.00001 0.00004 3.12722 D39 -1.04234 0.00000 0.00001 0.00000 0.00001 -1.04234 D40 1.08945 0.00000 0.00000 0.00000 0.00000 1.08945 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00001 -0.00001 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 -0.00001 0.00000 -1.02311 D44 1.04002 0.00000 0.00000 0.00000 0.00000 1.04002 D45 1.02372 0.00000 0.00001 -0.00001 0.00000 1.02372 D46 -3.12767 0.00000 0.00000 -0.00001 -0.00001 -3.12768 D47 -1.06454 0.00000 0.00000 -0.00001 -0.00001 -1.06455 D48 -0.02877 0.00000 -0.00002 0.00000 -0.00002 -0.02879 D49 -3.13848 0.00000 -0.00002 0.00000 -0.00002 -3.13850 D50 2.04347 0.00000 -0.00002 0.00000 -0.00002 2.04345 D51 -1.06624 0.00000 -0.00002 0.00000 -0.00002 -1.06625 D52 -2.13102 0.00000 -0.00002 0.00000 -0.00002 -2.13104 D53 1.04246 0.00000 -0.00002 0.00000 -0.00002 1.04244 D54 1.00704 0.00000 0.00001 0.00001 0.00002 1.00706 D55 3.10350 0.00000 0.00001 0.00001 0.00002 3.10352 D56 -1.08918 0.00000 0.00001 0.00000 0.00002 -1.08916 D57 -1.13156 0.00000 0.00002 0.00000 0.00002 -1.13153 D58 0.96491 0.00000 0.00002 0.00000 0.00002 0.96493 D59 3.05542 0.00000 0.00002 0.00000 0.00002 3.05543 D60 3.08500 0.00000 0.00002 0.00000 0.00002 3.08502 D61 -1.10172 0.00000 0.00002 0.00000 0.00002 -1.10170 D62 0.98879 0.00000 0.00002 0.00000 0.00002 0.98880 D63 2.36972 0.00000 -0.00003 0.00003 0.00000 2.36972 D64 -0.78748 0.00000 -0.00002 0.00003 0.00001 -0.78747 D65 -1.76452 0.00000 -0.00003 0.00003 0.00000 -1.76452 D66 1.36146 0.00000 -0.00002 0.00003 0.00001 1.36147 D67 0.30969 0.00000 -0.00002 0.00003 0.00000 0.30969 D68 -2.84751 0.00000 -0.00002 0.00002 0.00001 -2.84750 D69 -0.01465 0.00000 0.00000 0.00000 -0.00001 -0.01466 D70 3.13764 0.00000 -0.00001 0.00000 -0.00001 3.13763 D71 3.10444 0.00000 0.00001 0.00001 0.00001 3.10445 D72 -0.02645 0.00000 0.00001 0.00000 0.00001 -0.02644 D73 2.83197 0.00000 0.00000 -0.00001 -0.00001 2.83196 D74 -0.30741 0.00000 0.00001 -0.00001 0.00000 -0.30742 D75 -0.32082 0.00000 0.00000 -0.00001 -0.00001 -0.32082 D76 2.82299 0.00000 0.00001 -0.00001 0.00000 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02754 0.00000 0.00001 0.00000 0.00001 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 -0.00001 0.00000 -0.00001 -3.13624 D82 -0.00117 0.00000 0.00001 0.00000 0.00001 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14059 0.00000 0.00001 0.00000 0.00001 -3.14058 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11604 0.00000 0.00001 0.00000 0.00001 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 -0.00001 0.00000 -0.00002 3.13797 D90 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13506 0.00000 -0.00001 0.00000 -0.00001 -3.13507 D99 3.13839 0.00000 0.00001 0.00000 0.00001 3.13840 D100 0.00336 0.00000 -0.00001 0.00000 -0.00001 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02213 0.00000 -0.00001 0.00000 -0.00001 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 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 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13726 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13175 0.00000 0.00001 0.00000 0.00001 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13977 0.00000 0.00000 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.014695D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992924 7.927658 6.677263 2 9 0 -2.006947 10.812381 2.835654 3 9 0 2.412103 9.469336 -0.000046 4 8 0 1.072973 8.393413 4.471287 5 7 0 1.117249 11.169743 5.084403 6 7 0 2.151849 10.906596 5.914601 7 7 0 2.699546 12.550985 4.462259 8 7 0 -0.511401 7.358192 6.486242 9 7 0 3.789844 4.281908 11.978554 10 6 0 3.071528 11.759425 5.502997 11 6 0 1.463947 12.145411 4.227271 12 6 0 -0.104874 10.396153 5.145343 13 6 0 -0.064479 9.169028 4.193471 14 6 0 -1.365215 8.319483 4.372194 15 6 0 -1.373825 7.104294 3.433549 16 6 0 -1.499408 7.859322 5.800384 17 6 0 -2.209287 7.235604 8.040541 18 6 0 -0.890966 7.007070 7.765334 19 6 0 2.997876 4.744244 11.268408 20 6 0 0.109670 6.428939 8.681393 21 6 0 -0.108410 6.398398 10.064220 22 6 0 0.832821 5.843563 10.916354 23 6 0 2.017519 5.316154 10.389605 24 6 0 2.251289 5.348917 9.010518 25 6 0 1.300595 5.902580 8.167330 26 6 0 0.062495 9.652373 2.751392 27 6 0 1.188018 9.325407 1.997184 28 6 0 1.313318 9.799612 0.701613 29 6 0 0.353029 10.600215 0.105828 30 6 0 -0.775509 10.932564 0.846870 31 6 0 -0.899201 10.457752 2.141308 32 1 0 4.042645 11.816767 5.974009 33 1 0 0.794388 12.524827 3.468873 34 1 0 0.904577 7.946440 5.320443 35 1 0 -2.219796 8.957103 4.135890 36 1 0 -2.757811 7.021966 8.945749 37 1 0 -1.011594 6.825495 10.485841 38 1 0 0.658230 5.825393 11.985906 39 1 0 3.170010 4.940440 8.605409 40 1 0 1.475413 5.924256 7.098176 41 1 0 1.961306 8.705361 2.430199 42 1 0 0.485545 10.953736 -0.909406 43 1 0 -1.558813 11.555852 0.432540 44 1 0 -0.946217 11.045168 4.900759 45 1 0 -0.210234 10.061458 6.177652 46 1 0 -0.494677 6.482335 3.614662 47 1 0 -2.270456 6.502974 3.599953 48 1 0 -1.365101 7.426718 2.389980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904257 0.000000 3 F 8.727975 5.419684 0.000000 4 O 4.649170 4.244126 4.789958 0.000000 5 N 5.471913 3.865899 5.515402 2.843568 0.000000 6 N 5.993698 5.175362 6.092332 3.092445 1.352358 7 N 7.660653 5.274434 5.430594 4.464440 2.190561 8 N 2.553182 5.243556 7.421304 2.764412 4.375566 9 N 9.348857 12.642882 13.126098 8.980251 10.105164 10 C 7.269038 5.813993 5.996902 4.048294 2.083783 11 C 6.607238 3.969970 5.092209 3.780197 1.344174 12 C 4.096472 3.020892 5.802516 2.419223 1.447667 13 C 4.035593 2.884000 4.879471 1.404478 2.488595 14 C 2.848914 2.997885 5.891246 2.441320 3.846277 15 C 3.717673 3.808967 5.631718 2.953903 5.045655 16 C 1.733256 4.215184 7.178932 2.944299 4.280001 17 C 1.718008 6.318633 9.539279 4.985311 5.939868 18 C 2.539609 6.326733 8.790572 4.077959 5.343048 19 C 8.191607 11.531776 12.233057 7.951260 9.114039 20 C 3.986074 7.607055 9.482226 4.744692 6.035625 21 C 4.704310 8.679853 10.820033 6.054474 7.004752 22 C 6.078624 9.902077 11.610691 6.935293 7.903211 23 C 6.760620 10.171873 11.195958 6.737075 7.951111 24 C 6.292516 9.279599 9.909288 5.591243 7.112133 25 C 4.975495 7.966978 8.981271 4.462823 6.105821 26 C 5.265234 2.373881 3.622785 2.358831 2.976216 27 C 6.429395 3.622420 2.346919 2.646324 3.596874 28 C 7.599758 4.074800 1.344892 4.030584 4.596146 29 C 7.843578 3.614755 2.351570 4.944242 5.068984 30 C 6.923862 2.342252 3.608209 4.795891 4.647093 31 C 5.599994 1.354614 4.065354 3.685074 3.637968 32 H 8.069633 6.888804 6.622570 4.774566 3.125378 33 H 6.765460 3.343787 4.897594 4.260402 2.133173 34 H 4.126963 4.781711 5.735805 0.974273 3.238924 35 H 2.848869 2.275517 6.230798 3.357465 4.114769 36 H 2.453892 7.229406 10.618140 6.047858 6.865139 37 H 4.432347 8.683970 11.343079 6.555810 7.251206 38 H 6.777326 10.756409 12.649801 7.952122 8.740911 39 H 7.114983 9.724744 9.753932 5.780273 7.444161 40 H 4.914959 7.361364 7.989352 3.627566 5.630159 41 H 6.571664 4.511203 2.587077 2.247774 3.718926 42 H 8.877749 4.500886 2.596537 5.987669 6.030875 43 H 7.363222 2.555100 4.506535 5.765310 5.380541 44 H 4.130840 2.333237 6.146499 3.360562 2.075364 45 H 3.542044 3.867947 6.737301 2.709369 2.045898 46 H 4.208292 4.652216 5.517034 2.616019 5.170130 47 H 3.467207 4.384584 6.609513 3.938464 5.954735 48 H 4.613192 3.474666 4.914447 3.348215 5.237577 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473349 6.432091 0.000000 9 N 9.129131 11.227692 7.624284 0.000000 10 C 1.320055 1.359439 5.759775 9.917765 0.000000 11 C 2.203396 1.321520 5.649993 11.283920 2.088248 12 C 2.438259 3.602038 3.345517 9.962208 3.475048 13 C 3.300537 4.376039 2.955616 9.967310 4.273120 14 C 4.630541 5.868219 2.474325 10.036601 5.726832 15 C 5.748347 6.878737 3.182322 10.375280 6.761214 16 C 4.757163 6.436885 1.302955 8.885036 6.016037 17 C 6.084021 8.071804 2.305144 7.760273 7.402100 18 C 5.281121 7.384922 1.379649 6.862048 6.588202 19 C 8.206923 10.361364 6.482041 1.159860 9.080647 20 C 5.645799 7.873246 2.463316 5.387457 6.876691 21 C 6.530847 8.781852 3.726329 4.831210 7.723819 22 C 7.238209 9.493657 4.871029 3.508706 8.325483 23 C 7.162175 9.377706 5.079527 2.595295 8.155097 24 C 6.362577 8.529793 4.247542 3.509259 7.353238 25 C 5.553341 7.738598 2.868482 4.832015 6.673642 26 C 3.993040 4.275869 4.420603 11.308206 4.589692 27 C 4.333046 4.331935 5.187447 11.481904 4.665059 28 C 5.394794 4.861496 6.538507 12.796391 5.475898 29 C 6.088634 5.318846 7.208859 13.881438 6.153327 30 C 5.852521 5.269377 6.681947 13.747293 6.096139 31 C 4.873203 4.766489 5.351272 12.525957 5.363021 32 H 2.099298 2.151367 6.393795 9.638079 1.080837 33 H 3.231556 2.148749 6.124028 12.220193 3.147835 34 H 3.266686 5.015997 1.926167 8.129207 4.389517 35 H 5.106429 6.101019 3.316517 10.930718 6.141670 36 H 6.955787 8.969642 3.347922 7.718653 8.263005 37 H 6.896302 9.101502 4.065802 5.634876 8.114449 38 H 8.056691 10.295914 5.827848 3.491333 9.113993 39 H 6.623603 8.677985 4.887656 3.492272 7.492211 40 H 5.165474 7.236027 2.525483 5.645528 6.256306 41 H 4.125870 4.411699 4.937675 10.680897 4.472358 42 H 7.024661 6.025594 8.283565 14.883924 6.960988 43 H 6.651582 5.946642 7.440749 14.657041 6.869574 44 H 3.262682 3.968798 4.036907 10.875070 4.124940 45 H 2.522477 4.196086 2.737441 9.113412 3.756090 46 H 5.645167 6.910137 3.002229 9.651616 6.643140 47 H 6.656295 7.875464 3.486594 10.576451 7.732312 48 H 6.074656 6.861035 4.184837 11.331550 6.938797 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346055 1.553553 0.000000 14 C 4.760554 2.549270 1.563835 0.000000 15 C 5.839160 3.921327 2.560271 1.535517 0.000000 16 C 5.443043 2.968049 2.521214 1.506481 2.487518 17 C 7.220795 4.774913 4.810226 3.917145 4.683974 18 C 6.668287 4.355247 4.256213 3.668888 4.359698 19 C 10.329948 8.891741 8.888839 8.909358 9.277209 20 C 7.372335 5.318690 5.261165 4.931394 5.495155 21 C 8.340890 6.338565 6.491842 6.137531 6.787146 22 C 9.211701 7.410122 7.553874 7.334001 7.902600 23 C 9.215181 7.603501 7.587584 7.528088 7.942630 24 C 8.348155 6.779799 6.569625 6.589189 6.879345 25 C 7.384015 5.594635 5.322092 5.229820 5.568242 26 C 3.218311 2.512413 1.526217 2.538099 3.003507 27 C 3.605807 3.567768 2.533156 3.629263 3.682326 28 C 4.237420 4.702538 3.806447 4.778963 4.684970 29 C 4.539609 5.064388 4.351027 5.133807 5.126131 30 C 4.232407 4.383418 3.849073 4.427623 4.658813 31 C 3.575458 3.107889 2.562995 3.125094 3.625028 32 H 3.131899 4.461698 5.200895 6.636396 7.615739 33 H 1.080477 2.854903 3.538938 4.812981 5.838199 34 H 4.374846 2.655323 1.924540 2.488029 3.075823 35 H 4.872743 2.750047 2.166476 1.092112 2.154495 36 H 8.144751 5.732914 5.869247 4.953816 5.683885 37 H 8.579015 6.487886 6.781083 6.303470 7.067090 38 H 10.039334 8.262414 8.510244 8.263379 8.882998 39 H 8.601765 7.243047 6.914338 7.064440 7.216428 40 H 6.851641 5.129203 4.619212 4.608390 4.789586 41 H 3.912899 3.807871 2.725421 3.871173 3.833174 42 H 5.363097 6.108967 5.433881 6.185458 6.093990 43 H 4.887192 5.066494 4.698358 5.102200 5.371838 44 H 2.733680 1.090367 2.190347 2.807899 4.226823 45 H 3.309037 1.090314 2.180516 2.761909 4.198674 46 H 6.023448 4.220533 2.781800 2.169517 1.092033 47 H 6.795321 4.715381 3.510903 2.171526 1.092348 48 H 5.800449 4.242374 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734892 6.613664 5.702192 0.000000 20 C 3.596574 2.537511 1.474677 4.227597 0.000000 21 C 4.716934 3.034778 2.503548 3.719584 1.400250 22 C 5.972916 4.411633 3.775462 2.453549 2.420880 23 C 6.316441 5.202719 4.266764 1.435435 2.792162 24 C 5.538486 4.939351 3.764800 2.453791 2.421013 25 C 4.155874 3.756634 2.486853 3.720106 1.399863 26 C 3.866643 6.243145 5.748594 10.258935 6.749642 27 C 4.882212 7.240933 6.555030 10.498487 7.364171 28 C 6.137884 8.534796 7.909065 11.834341 8.745690 29 C 6.585741 8.991426 8.551388 12.879860 9.539344 30 C 5.874193 8.214142 7.955374 12.694179 9.079974 31 C 4.527794 6.848321 6.598253 11.451433 7.747378 32 H 6.812186 8.021488 7.119167 8.896223 7.199091 33 H 5.697752 7.609079 7.193443 11.235015 8.049785 34 H 2.452973 4.195279 3.175513 7.072075 3.772357 35 H 2.120052 4.267313 4.329120 9.790050 5.699090 36 H 3.489709 1.079779 2.208781 6.611406 2.940070 37 H 4.822890 2.753571 2.729227 4.584743 2.161139 38 H 6.859516 5.077131 4.648613 2.675375 3.403674 39 H 6.179928 5.875687 4.633380 2.675759 3.403981 40 H 3.778664 4.023021 2.686510 4.593599 2.150938 41 H 4.904128 7.143526 6.283575 9.740578 6.905656 42 H 7.650929 10.059233 9.629230 13.898516 10.611244 43 H 6.517793 8.773217 8.654901 13.585929 9.854576 44 H 3.356331 5.095719 4.951270 9.787976 6.059510 45 H 2.579478 3.930906 3.509048 8.029977 4.423376 46 H 2.771815 4.805799 4.202436 8.590618 5.102926 47 H 2.697423 4.501034 4.416730 9.468561 5.611730 48 H 3.440355 5.716468 5.412517 10.249767 6.538531 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426713 1.399144 0.000000 25 C 2.414399 2.789162 2.407568 1.386120 0.000000 26 C 8.005936 9.042513 8.998178 7.904885 6.702702 27 C 8.679008 9.581283 9.337822 8.132027 7.056849 28 C 10.062206 10.964585 10.698341 9.472401 8.421636 29 C 10.818399 11.820465 11.681091 10.510615 9.378351 30 C 10.293844 11.396454 11.419670 10.343296 9.121407 31 C 8.937350 10.064396 10.147792 9.122051 7.867759 32 H 7.957375 8.391002 8.115208 7.366303 6.878016 33 H 9.046920 10.005285 10.067648 9.182922 8.135471 34 H 5.091758 5.978416 5.818372 4.709290 3.526891 35 H 6.793380 8.061469 8.385720 7.534693 6.162448 36 H 2.942641 4.261990 5.272409 5.281513 4.281311 37 H 1.084397 2.133401 3.385690 3.873405 3.401982 38 H 2.146847 1.083861 2.157584 3.408490 3.872999 39 H 3.873217 3.408599 2.157025 1.083981 2.147636 40 H 3.395692 3.872714 3.390748 2.142440 1.083569 41 H 8.239179 9.026527 8.651129 7.392591 6.419251 42 H 11.896401 12.887322 12.719942 11.529819 10.419482 43 H 11.021446 12.176228 12.282799 11.252761 9.998134 44 H 6.996837 8.149175 8.469520 7.717606 6.493447 45 H 5.341703 6.429144 6.724682 6.024307 4.851565 46 H 6.461659 7.448824 7.319219 6.159564 4.928073 47 H 6.817046 7.974639 8.117552 7.145085 5.828705 48 H 7.844149 8.946300 8.938154 7.824772 6.542683 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559807 5.492805 6.270271 7.037670 7.091120 33 H 3.049826 3.543600 3.918395 3.899872 3.445980 34 H 3.196769 3.609146 4.993486 5.876983 5.634933 35 H 2.758458 4.040162 4.998698 5.055754 4.099521 36 H 7.296796 8.316127 9.604957 10.031221 9.209460 37 H 8.304614 9.118396 10.487216 11.129033 10.480148 38 H 10.013837 10.597422 11.981604 12.807355 12.337623 39 H 8.131942 8.174648 9.461969 10.592984 10.567289 40 H 5.898281 6.137633 7.480687 8.486299 8.320374 41 H 2.146037 1.081634 2.145992 3.402899 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162223 43 H 3.410125 3.868861 3.377265 2.162204 1.083386 44 H 2.752664 3.992904 4.928462 4.987723 4.059044 45 H 3.461357 4.469138 5.690060 6.121648 5.430985 46 H 3.332389 3.678418 4.770642 5.476081 5.248245 47 H 4.010166 4.742999 5.666713 5.989906 5.425459 48 H 2.668743 3.205890 3.956658 4.270879 3.875534 31 32 33 34 35 31 C 0.000000 32 H 6.399872 0.000000 33 H 2.983869 4.162719 0.000000 34 H 4.434771 5.025341 4.939845 0.000000 35 H 2.823876 7.125625 4.717931 3.490890 0.000000 36 H 7.845985 8.835585 8.537902 5.235512 5.212385 37 H 9.101491 8.415150 9.218556 5.622238 6.806275 38 H 10.990926 9.137491 10.837011 6.999138 8.928236 39 H 9.422516 7.414151 9.463113 4.995921 8.072186 40 H 7.124739 6.525037 7.563277 2.752348 5.623866 41 H 3.367021 5.154746 4.126604 3.169566 4.522651 42 H 3.386795 7.796101 4.661871 6.930399 6.063038 43 H 2.135604 7.883673 3.961792 6.556504 4.572221 44 H 2.821672 5.161006 2.696181 3.633688 2.562625 45 H 4.113854 4.605384 3.796700 2.539865 3.070299 46 H 4.258914 7.389856 6.180182 2.647868 3.061403 47 H 4.432635 8.586488 6.758192 3.889024 2.512478 48 H 3.076697 7.833359 5.640755 3.742881 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726910 2.457379 0.000000 39 H 6.291872 4.957345 4.303481 0.000000 40 H 4.747492 4.298105 4.956558 2.472106 0.000000 41 H 8.219263 8.790074 10.064977 7.332722 5.455332 42 H 11.095146 12.212103 13.878718 11.571421 9.507727 43 H 9.719489 11.124055 13.085631 11.529148 9.238621 44 H 5.985815 7.000218 8.945369 8.242297 6.075909 45 H 4.836427 5.447396 7.241153 6.598855 4.561273 46 H 5.816655 6.899135 8.475760 6.380825 4.040740 47 H 5.392996 7.007439 8.908453 7.556108 5.157907 48 H 6.714281 8.125847 9.936796 8.085813 5.700265 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518484 0.000000 44 H 4.475718 5.984673 4.538839 0.000000 45 H 4.538501 7.176814 6.087545 1.771952 0.000000 46 H 3.518046 6.435950 6.082670 4.762077 4.411344 47 H 4.911887 6.909352 6.005874 4.906855 4.853026 48 H 3.563920 5.172108 4.573713 4.424099 4.756263 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774639 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319092 0.0729733 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4762603045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338040377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000019 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3027 2493. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3042 2472. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000058 0.000001753 0.000001384 2 9 0.000000693 0.000001755 0.000001115 3 9 -0.000001472 -0.000000574 -0.000000802 4 8 -0.000000083 0.000000234 -0.000000429 5 7 0.000001383 -0.000000564 0.000000057 6 7 0.000001089 -0.000000417 -0.000000653 7 7 0.000002190 -0.000001407 -0.000000572 8 7 -0.000000243 0.000000385 -0.000000603 9 7 -0.000000165 -0.000003509 -0.000001743 10 6 0.000002971 -0.000001862 -0.000000235 11 6 0.000001014 -0.000001084 0.000000164 12 6 0.000001842 0.000000874 -0.000000190 13 6 -0.000000487 -0.000000155 0.000000343 14 6 -0.000000493 0.000001253 0.000000358 15 6 -0.000002173 0.000001067 0.000000333 16 6 -0.000000507 0.000001385 0.000000977 17 6 0.000000263 0.000001532 0.000000847 18 6 -0.000000415 0.000000437 0.000000851 19 6 0.000000043 -0.000002043 -0.000001675 20 6 0.000000009 -0.000000207 -0.000000192 21 6 0.000000520 -0.000000265 -0.000000214 22 6 0.000000130 -0.000000997 -0.000000479 23 6 0.000000080 -0.000001845 -0.000001225 24 6 -0.000000857 -0.000001599 -0.000001643 25 6 -0.000000233 -0.000001076 -0.000000766 26 6 -0.000000456 0.000000860 -0.000000088 27 6 -0.000001043 -0.000000037 -0.000000092 28 6 -0.000001018 0.000000046 -0.000000185 29 6 -0.000000976 0.000000787 0.000000222 30 6 -0.000000307 0.000001388 0.000000856 31 6 -0.000000288 0.000001177 0.000000945 32 1 0.000002533 -0.000002408 -0.000000833 33 1 0.000002134 -0.000000022 0.000000607 34 1 -0.000000308 -0.000000762 0.000000259 35 1 -0.000000161 0.000001472 0.000001242 36 1 0.000000549 0.000001349 0.000001025 37 1 0.000000871 0.000000102 0.000000349 38 1 0.000000837 -0.000001111 -0.000000443 39 1 -0.000000950 -0.000002309 -0.000001644 40 1 -0.000000990 -0.000000984 -0.000000821 41 1 -0.000001146 -0.000000692 -0.000000541 42 1 -0.000000913 0.000000775 0.000000187 43 1 -0.000000163 0.000001958 0.000001268 44 1 0.000001164 0.000000661 0.000001060 45 1 0.000001115 0.000000339 0.000000411 46 1 -0.000001945 0.000000926 0.000000022 47 1 -0.000001844 0.000001937 0.000000690 48 1 -0.000001851 0.000001476 0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003509 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 0.000000892 RMS 0.000000209 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 DE= -1.96D-10 DEPred=-2.01D-10 R= 9.75D-01 Trust test= 9.75D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00162 0.00311 0.00404 0.00529 Eigenvalues --- 0.00657 0.00746 0.00947 0.01138 0.01317 Eigenvalues --- 0.01502 0.01605 0.01817 0.01923 0.01943 Eigenvalues --- 0.01976 0.02026 0.02068 0.02142 0.02171 Eigenvalues --- 0.02210 0.02223 0.02228 0.02237 0.02305 Eigenvalues --- 0.02371 0.02394 0.02439 0.02531 0.02623 Eigenvalues --- 0.02816 0.02864 0.03165 0.04226 0.04563 Eigenvalues --- 0.04606 0.04854 0.05102 0.05401 0.05500 Eigenvalues --- 0.05548 0.05769 0.05964 0.06555 0.07104 Eigenvalues --- 0.07579 0.08507 0.08884 0.09228 0.10093 Eigenvalues --- 0.11960 0.12934 0.13494 0.14103 0.14370 Eigenvalues --- 0.14794 0.15074 0.15302 0.15492 0.15828 Eigenvalues --- 0.15886 0.15894 0.15970 0.16418 0.16657 Eigenvalues --- 0.17267 0.17768 0.18411 0.19552 0.20455 Eigenvalues --- 0.20927 0.21461 0.21742 0.22105 0.22347 Eigenvalues --- 0.22590 0.22713 0.22924 0.23116 0.24105 Eigenvalues --- 0.24569 0.24916 0.25140 0.25948 0.27001 Eigenvalues --- 0.27725 0.28622 0.29443 0.30465 0.31010 Eigenvalues --- 0.32101 0.32580 0.33516 0.34007 0.34391 Eigenvalues --- 0.34514 0.34784 0.35033 0.35178 0.35414 Eigenvalues --- 0.35443 0.35525 0.35547 0.35630 0.35648 Eigenvalues --- 0.35877 0.36135 0.36669 0.37009 0.37331 Eigenvalues --- 0.37511 0.38145 0.39175 0.39629 0.40973 Eigenvalues --- 0.41250 0.42534 0.42965 0.43859 0.44588 Eigenvalues --- 0.44817 0.45856 0.46251 0.46699 0.47568 Eigenvalues --- 0.48199 0.48780 0.49813 0.50036 0.50330 Eigenvalues --- 0.51222 0.53073 0.53890 0.54853 0.60560 Eigenvalues --- 0.60994 0.66586 1.26627 Eigenvalue 1 is 2.02D-07 Eigenvector: D89 D93 D73 D91 D74 1 0.32598 -0.28484 -0.23378 0.22028 -0.20803 D94 D75 D12 D76 D65 1 -0.19598 -0.19248 -0.18331 -0.16674 0.16178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 142 141 140 139 138 RFO step: Lambda=-2.87363089D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.15504 0.10234 0.05893 0.04370 0.63999 Iteration 1 RMS(Cart)= 0.00001615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00001 1.90064 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26446 0.00000 0.00001 0.00000 0.00001 1.26447 D6 -0.84897 0.00000 0.00001 0.00000 0.00001 -0.84896 D7 -2.95000 0.00000 0.00001 0.00000 0.00001 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 -0.00001 0.00000 -0.00001 3.08666 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00001 0.00001 0.00001 -3.08131 D13 0.06781 0.00000 0.00001 0.00001 0.00001 0.06782 D14 -1.58260 0.00000 0.00000 0.00000 -0.00001 -1.58260 D15 2.55897 0.00000 -0.00001 0.00000 -0.00001 2.55896 D16 0.51527 0.00000 0.00000 0.00000 -0.00001 0.51526 D17 1.48600 0.00000 -0.00001 -0.00001 -0.00002 1.48599 D18 -0.65561 0.00000 -0.00001 -0.00001 -0.00002 -0.65564 D19 -2.69932 0.00000 -0.00001 -0.00001 -0.00002 -2.69934 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95273 0.00000 -0.00001 0.00000 -0.00002 0.95271 D31 3.07486 0.00000 -0.00001 0.00000 -0.00002 3.07484 D32 -1.09202 0.00000 -0.00001 0.00000 -0.00002 -1.09203 D33 3.07681 0.00000 -0.00001 0.00000 -0.00001 3.07680 D34 -1.08424 0.00000 -0.00001 0.00000 -0.00001 -1.08425 D35 1.03207 0.00000 -0.00001 0.00000 -0.00001 1.03206 D36 -1.11122 0.00000 -0.00001 0.00000 -0.00001 -1.11123 D37 1.01091 0.00000 -0.00001 0.00000 -0.00001 1.01090 D38 3.12722 0.00000 -0.00001 0.00000 -0.00001 3.12721 D39 -1.04234 0.00000 0.00000 0.00000 0.00000 -1.04234 D40 1.08945 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02311 0.00000 0.00000 0.00000 0.00000 -1.02311 D44 1.04002 0.00000 0.00000 0.00000 0.00000 1.04002 D45 1.02372 0.00000 0.00001 0.00000 0.00000 1.02372 D46 -3.12768 0.00000 0.00001 0.00000 0.00000 -3.12767 D47 -1.06455 0.00000 0.00001 -0.00001 0.00000 -1.06455 D48 -0.02879 0.00000 0.00000 0.00001 0.00001 -0.02878 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00001 0.00001 2.04346 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00001 0.00001 -2.13103 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36972 0.00000 -0.00003 0.00001 -0.00001 2.36971 D64 -0.78747 0.00000 -0.00002 0.00001 -0.00001 -0.78748 D65 -1.76452 0.00000 -0.00003 0.00001 -0.00002 -1.76454 D66 1.36147 0.00000 -0.00002 0.00001 -0.00001 1.36146 D67 0.30969 0.00000 -0.00003 0.00001 -0.00001 0.30968 D68 -2.84750 0.00000 -0.00002 0.00001 -0.00001 -2.84751 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 -0.00001 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00001 0.00001 0.00002 2.83198 D74 -0.30742 0.00000 0.00001 0.00001 0.00002 -0.30740 D75 -0.32082 0.00000 0.00001 0.00001 0.00002 -0.32081 D76 2.82299 0.00000 0.00001 0.00000 0.00001 2.82300 D77 3.13260 0.00000 0.00000 0.00000 -0.00001 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 -0.00001 -0.00001 0.01590 D89 3.13797 0.00000 0.00000 -0.00001 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00039 D91 0.00602 0.00000 0.00000 -0.00001 -0.00001 0.00601 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D94 0.00318 0.00000 0.00000 0.00001 0.00001 0.00319 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00001 0.00001 0.00176 D104 3.13862 0.00000 0.00000 0.00001 0.00001 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13726 0.00000 0.00000 0.00000 -0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00001 0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.897897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992922 7.927674 6.677266 2 9 0 -2.006958 10.812371 2.835650 3 9 0 2.412090 9.469333 -0.000055 4 8 0 1.072975 8.393426 4.471290 5 7 0 1.117246 11.169743 5.084415 6 7 0 2.151830 10.906595 5.914632 7 7 0 2.699570 12.550957 4.462277 8 7 0 -0.511401 7.358193 6.486238 9 7 0 3.789844 4.281910 11.978551 10 6 0 3.071527 11.759408 5.503031 11 6 0 1.463969 12.145396 4.227275 12 6 0 -0.104882 10.396161 5.145339 13 6 0 -0.064483 9.169032 4.193469 14 6 0 -1.365214 8.319481 4.372189 15 6 0 -1.373813 7.104290 3.433545 16 6 0 -1.499408 7.859325 5.800382 17 6 0 -2.209280 7.235624 8.040545 18 6 0 -0.890962 7.007082 7.765334 19 6 0 2.997877 4.744245 11.268404 20 6 0 0.109674 6.428948 8.681390 21 6 0 -0.108410 6.398397 10.064216 22 6 0 0.832817 5.843555 10.916348 23 6 0 2.017518 5.316153 10.389600 24 6 0 2.251294 5.348926 9.010513 25 6 0 1.300601 5.902594 8.167326 26 6 0 0.062490 9.652375 2.751389 27 6 0 1.188010 9.325407 1.997179 28 6 0 1.313308 9.799610 0.701607 29 6 0 0.353016 10.600213 0.105823 30 6 0 -0.775522 10.932560 0.846866 31 6 0 -0.899210 10.457749 2.141305 32 1 0 4.042637 11.816743 5.974059 33 1 0 0.794430 12.524811 3.468862 34 1 0 0.904577 7.946447 5.320445 35 1 0 -2.219800 8.957093 4.135884 36 1 0 -2.757800 7.021990 8.945757 37 1 0 -1.011597 6.825488 10.485836 38 1 0 0.658222 5.825377 11.985901 39 1 0 3.170017 4.940453 8.605405 40 1 0 1.475422 5.924278 7.098173 41 1 0 1.961296 8.705358 2.430192 42 1 0 0.485529 10.953731 -0.909412 43 1 0 -1.558829 11.555845 0.432538 44 1 0 -0.946223 11.045176 4.900748 45 1 0 -0.210254 10.061469 6.177648 46 1 0 -0.494658 6.482341 3.614662 47 1 0 -2.270438 6.502960 3.599946 48 1 0 -1.365087 7.426714 2.389976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904245 0.000000 3 F 8.727971 5.419683 0.000000 4 O 4.649169 4.244126 4.789962 0.000000 5 N 5.471898 3.865916 5.515420 2.843558 0.000000 6 N 5.993668 5.175377 6.092371 3.092440 1.352358 7 N 7.660639 5.274467 5.430604 4.464411 2.190562 8 N 2.553184 5.243551 7.421301 2.764411 4.375558 9 N 9.348857 12.642883 13.126103 8.980251 10.105155 10 C 7.269012 5.814018 5.996938 4.048275 2.083785 11 C 6.607232 3.970001 5.092206 3.780172 1.344174 12 C 4.096462 3.020892 5.802520 2.419222 1.447666 13 C 4.035588 2.883998 4.879472 1.404479 2.488596 14 C 2.848916 2.997881 5.891240 2.441322 3.846280 15 C 3.717687 3.808965 5.631705 2.953905 5.045657 16 C 1.733258 4.215178 7.178928 2.944300 4.279995 17 C 1.718009 6.318621 9.539275 4.985306 5.939846 18 C 2.539609 6.326725 8.790568 4.077955 5.343030 19 C 8.191607 11.531776 12.233061 7.951259 9.114029 20 C 3.986075 7.607050 9.482223 4.744688 6.035608 21 C 4.704308 8.679850 10.820033 6.054471 7.004740 22 C 6.078622 9.902078 11.610695 6.935293 7.903204 23 C 6.760619 10.171872 11.195960 6.737074 7.951101 24 C 6.292517 9.279594 9.909286 5.591239 7.112118 25 C 4.975496 7.966971 8.981266 4.462817 6.105802 26 C 5.265230 2.373880 3.622785 2.358833 2.976227 27 C 6.429390 3.622419 2.346919 2.646327 3.596889 28 C 7.599754 4.074800 1.344892 4.030587 4.596163 29 C 7.843572 3.614754 2.351571 4.944244 5.069003 30 C 6.923855 2.342252 3.608210 4.795893 4.647111 31 C 5.599986 1.354613 4.065354 3.685074 3.637983 32 H 8.069600 6.888829 6.622617 4.774548 3.125378 33 H 6.765468 3.343827 4.897566 4.260375 2.133174 34 H 4.126962 4.781711 5.735808 0.974274 3.238916 35 H 2.848867 2.275515 6.230794 3.357467 4.114779 36 H 2.453894 7.229395 10.618135 6.047853 6.865114 37 H 4.432343 8.683969 11.343080 6.555809 7.251198 38 H 6.777323 10.756411 12.649807 7.952123 8.740907 39 H 7.114986 9.724740 9.753930 5.780269 7.444145 40 H 4.914962 7.361353 7.989343 3.627556 5.630135 41 H 6.571659 4.511202 2.587079 2.247776 3.718940 42 H 8.877744 4.500886 2.596537 5.987672 6.030895 43 H 7.363212 2.555098 4.506536 5.765311 5.380559 44 H 4.130836 2.333235 6.146496 3.360561 2.075368 45 H 3.542025 3.867939 6.737309 2.709373 2.045895 46 H 4.208308 4.652212 5.517018 2.616014 5.170121 47 H 3.467231 4.384586 6.609496 3.938465 5.954738 48 H 4.613205 3.474666 4.914429 3.348215 5.237580 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473331 6.432072 0.000000 9 N 9.129111 11.227655 7.624285 0.000000 10 C 1.320055 1.359438 5.759753 9.917727 0.000000 11 C 2.203396 1.321520 5.649983 11.283900 2.088248 12 C 2.438258 3.602037 3.345522 9.962216 3.475048 13 C 3.300541 4.376033 2.955615 9.967312 4.273120 14 C 4.630539 5.868218 2.474323 10.036600 5.726829 15 C 5.748345 6.878729 3.182319 10.375274 6.761208 16 C 4.757147 6.436875 1.302954 8.885036 6.016021 17 C 6.083980 8.071776 2.305143 7.760272 7.402061 18 C 5.281088 7.384894 1.379649 6.862048 6.588166 19 C 8.206901 10.361327 6.482041 1.159860 9.080608 20 C 5.645766 7.873212 2.463315 5.387457 6.876651 21 C 6.530818 8.781826 3.726329 4.831210 7.723783 22 C 7.238186 9.493632 4.871029 3.508706 8.325451 23 C 7.162153 9.377673 5.079527 2.595297 8.155061 24 C 6.362551 8.529751 4.247540 3.509261 7.353195 25 C 5.553310 7.738555 2.868479 4.832017 6.673598 26 C 3.993059 4.275876 4.420602 11.308209 4.589709 27 C 4.333076 4.331940 5.187444 11.481907 4.665083 28 C 5.394828 4.861509 6.538504 12.796395 5.475931 29 C 6.088667 5.318873 7.208856 13.881441 6.153364 30 C 5.852547 5.269409 6.681944 13.747295 6.096173 31 C 4.873223 4.766513 5.351269 12.525958 5.363046 32 H 2.099298 2.151368 6.393767 9.638026 1.080838 33 H 3.231555 2.148748 6.124026 12.220178 3.147834 34 H 3.266676 5.015971 1.926165 8.129206 4.389496 35 H 5.106433 6.101032 3.316515 10.930717 6.141677 36 H 6.955742 8.969613 3.347921 7.718648 8.262961 37 H 6.896276 9.101485 4.065803 5.634877 8.114419 38 H 8.056671 10.295895 5.827850 3.491332 9.113965 39 H 6.623580 8.677938 4.887655 3.492274 7.492167 40 H 5.165442 7.235977 2.525478 5.645531 6.256258 41 H 4.125902 4.411695 4.937670 10.680900 4.472379 42 H 7.024697 6.025625 8.283563 14.883928 6.961030 43 H 6.651607 5.946681 7.440745 14.657042 6.869610 44 H 3.262683 3.968809 4.036916 10.875081 4.124946 45 H 2.522470 4.196085 2.737448 9.113428 3.756086 46 H 5.645157 6.910112 3.002224 9.651606 6.643120 47 H 6.656292 7.875459 3.486591 10.576441 7.732306 48 H 6.074659 6.861031 4.184834 11.331543 6.938796 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346050 1.553555 0.000000 14 C 4.760557 2.549274 1.563835 0.000000 15 C 5.839157 3.921331 2.560271 1.535518 0.000000 16 C 5.443039 2.968050 2.521212 1.506481 2.487522 17 C 7.220778 4.774903 4.810219 3.917145 4.683983 18 C 6.668270 4.355244 4.256208 3.668887 4.359700 19 C 10.329927 8.891748 8.888841 8.909357 9.277203 20 C 7.372315 5.318690 5.261162 4.931391 5.495152 21 C 8.340878 6.338570 6.491841 6.137530 6.787143 22 C 9.211691 7.410132 7.553876 7.334001 7.902595 23 C 9.215163 7.603508 7.587585 7.528087 7.942623 24 C 8.348128 6.779801 6.569622 6.589186 6.879336 25 C 7.383987 5.594634 5.322087 5.229816 5.568235 26 C 3.218313 2.512415 1.526217 2.538098 3.003504 27 C 3.605804 3.567771 2.533157 3.629258 3.682315 28 C 4.237422 4.702540 3.806447 4.778958 4.684961 29 C 4.539623 5.064388 4.351027 5.133803 5.126124 30 C 4.232429 4.383417 3.849072 4.427620 4.658810 31 C 3.575477 3.107888 2.562994 3.125091 3.625026 32 H 3.131899 4.461697 5.200895 6.636391 7.615730 33 H 1.080477 2.854906 3.538932 4.812989 5.838199 34 H 4.374826 2.655327 1.924543 2.488031 3.075822 35 H 4.872759 2.750053 2.166477 1.092111 2.154496 36 H 8.144734 5.732903 5.869240 4.953816 5.683896 37 H 8.579011 6.487892 6.781084 6.303470 7.067088 38 H 10.039330 8.262426 8.510248 8.263380 8.882993 39 H 8.601733 7.243049 6.914336 7.064437 7.216420 40 H 6.851605 5.129196 4.619203 4.608383 4.789578 41 H 3.912889 3.807877 2.725421 3.871166 3.833156 42 H 5.363112 6.108967 5.433881 6.185454 6.093983 43 H 4.887220 5.066491 4.698357 5.102196 5.371836 44 H 2.733693 1.090367 2.190348 2.807907 4.226830 45 H 3.309037 1.090314 2.180518 2.761909 4.198676 46 H 6.023430 4.220531 2.781794 2.169516 1.092033 47 H 6.795323 4.715388 3.510904 2.171528 1.092348 48 H 5.800447 4.242376 2.824860 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613663 5.702192 0.000000 20 C 3.596572 2.537510 1.474676 4.227597 0.000000 21 C 4.716933 3.034773 2.503546 3.719585 1.400250 22 C 5.972915 4.411628 3.775461 2.453550 2.420880 23 C 6.316440 5.202716 4.266763 1.435437 2.792161 24 C 5.538484 4.939351 3.764800 2.453793 2.421013 25 C 4.155872 3.756635 2.486853 3.720108 1.399864 26 C 3.866641 6.243139 5.748590 10.258937 6.749639 27 C 4.882209 7.240928 6.555026 10.498489 7.364167 28 C 6.137881 8.534791 7.909062 11.834344 8.745687 29 C 6.585737 8.991419 8.551384 12.879862 9.539340 30 C 5.874189 8.214134 7.955369 12.694180 9.079970 31 C 4.527790 6.848313 6.598247 11.451434 7.747373 32 H 6.812164 8.021438 7.119122 8.896170 7.199039 33 H 5.697757 7.609077 7.193438 11.235001 8.049776 34 H 2.452973 4.195274 3.175508 7.072073 3.772351 35 H 2.120050 4.267310 4.329117 9.790050 5.699087 36 H 3.489708 1.079779 2.208779 6.611401 2.940067 37 H 4.822889 2.753562 2.729224 4.584744 2.161138 38 H 6.859516 5.077126 4.648611 2.675375 3.403673 39 H 6.179927 5.875689 4.633381 2.675760 3.403982 40 H 3.778661 4.023024 2.686510 4.593602 2.150939 41 H 4.904123 7.143519 6.283569 9.740580 6.905651 42 H 7.650926 10.059227 9.629226 13.898518 10.611240 43 H 6.517787 8.773207 8.654894 13.585929 9.854570 44 H 3.356337 5.095715 4.951273 9.787987 6.059516 45 H 2.579475 3.930889 3.509044 8.029992 4.423380 46 H 2.771819 4.805809 4.202438 8.590608 5.102921 47 H 2.697430 4.501050 4.416735 9.468552 5.611728 48 H 3.440357 5.716476 5.412518 10.249760 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789164 2.407569 1.386120 0.000000 26 C 8.005936 9.042515 8.998179 7.904882 6.702697 27 C 8.679007 9.581286 9.337823 8.132024 7.056843 28 C 10.062205 10.964588 10.698342 9.472398 8.421630 29 C 10.818398 11.820468 11.681093 10.510612 9.378345 30 C 10.293842 11.396455 11.419670 10.343292 9.121401 31 C 8.937349 10.064397 10.147792 9.122048 7.867752 32 H 7.957326 8.390956 8.115158 7.366249 6.877960 33 H 9.046920 10.005284 10.067637 9.182901 8.135449 34 H 5.091755 5.978415 5.818369 4.709285 3.526883 35 H 6.793379 8.061469 8.385718 7.534690 6.162443 36 H 2.942632 4.261980 5.272402 5.281510 4.281311 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083982 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239178 9.026529 8.651129 7.392587 6.419244 42 H 11.896400 12.887324 12.719943 11.529817 10.419477 43 H 11.021443 12.176228 12.282798 11.252757 9.998127 44 H 6.996847 8.149189 8.469531 7.717612 6.493450 45 H 5.341711 6.429158 6.724696 6.024318 4.851571 46 H 6.461654 7.448816 7.319209 6.159553 4.928064 47 H 6.817043 7.974632 8.117542 7.145074 5.828698 48 H 7.844145 8.946295 8.938147 7.824763 6.542675 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825211 2.428903 1.384949 0.000000 30 C 2.443019 2.785968 2.380731 1.390394 0.000000 31 C 1.394882 2.378962 2.720499 2.394066 1.384311 32 H 5.559826 5.492835 6.270312 7.037716 7.091159 33 H 3.049819 3.543578 3.918374 3.899866 3.445994 34 H 3.196772 3.609149 4.993490 5.876986 5.634936 35 H 2.758458 4.040159 4.998695 5.055751 4.099518 36 H 7.296790 8.316121 9.604952 10.031215 9.209452 37 H 8.304615 9.118397 10.487217 11.129033 10.480148 38 H 10.013842 10.597426 11.981609 12.807359 12.337626 39 H 8.131939 8.174645 9.461966 10.592982 10.567286 40 H 5.898272 6.137623 7.480678 8.486290 8.320364 41 H 2.146037 1.081635 2.145993 3.402901 3.867496 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377267 2.162205 1.083386 44 H 2.752661 3.992902 4.928458 4.987717 4.059037 45 H 3.461358 4.469145 5.690065 6.121648 5.430982 46 H 3.332382 3.678403 4.770630 5.476072 5.248240 47 H 4.010163 4.742987 5.666701 5.989898 5.425456 48 H 2.668738 3.205874 3.956644 4.270870 3.875530 31 32 33 34 35 31 C 0.000000 32 H 6.399900 0.000000 33 H 2.983885 4.162718 0.000000 34 H 4.434773 5.025318 4.939829 0.000000 35 H 2.823875 7.125630 4.717956 3.490891 0.000000 36 H 7.845977 8.835529 8.537901 5.235505 5.212383 37 H 9.101491 8.415108 9.218565 5.622236 6.806275 38 H 10.990929 9.137449 10.837017 6.999138 8.928237 39 H 9.422513 7.414095 9.463085 4.995917 8.072183 40 H 7.124729 6.524981 7.563246 2.752335 5.623858 41 H 3.367021 5.154774 4.126577 3.169567 4.522645 42 H 3.386795 7.796152 4.661866 6.930402 6.063035 43 H 2.135603 7.883715 3.961816 6.556505 4.572218 44 H 2.821667 5.161011 2.696199 3.633693 2.562636 45 H 4.113850 4.605379 3.796705 2.539875 3.070297 46 H 4.258909 7.389834 6.180166 2.647860 3.061402 47 H 4.432635 8.586479 6.758201 3.889022 2.512481 48 H 3.076695 7.833358 5.640754 3.742879 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336596 0.000000 38 H 4.726898 2.457380 0.000000 39 H 6.291872 4.957346 4.303482 0.000000 40 H 4.747495 4.298105 4.956560 2.472107 0.000000 41 H 8.219256 8.790074 10.064981 7.332718 5.455320 42 H 11.095140 12.212103 13.878723 11.571419 9.507718 43 H 9.719479 11.124053 13.085633 11.529144 9.238611 44 H 5.985811 7.000231 8.945386 8.242303 6.075906 45 H 4.836409 5.447404 7.241169 6.598867 4.561274 46 H 5.816666 6.899131 8.475752 6.380814 4.040730 47 H 5.393015 7.007438 8.908446 7.556097 5.157899 48 H 6.714291 8.125846 9.936792 8.085804 5.700256 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950474 2.518487 0.000000 44 H 4.475719 5.984667 4.538830 0.000000 45 H 4.538512 7.176815 6.087538 1.771949 0.000000 46 H 3.518023 6.435942 6.082666 4.762078 4.411343 47 H 4.911868 6.909343 6.005873 4.906868 4.853029 48 H 3.563899 5.172098 4.573711 4.424103 4.756263 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319093 0.0729734 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766950811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342388134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000025 0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3656 3596. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3063 1663. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000714 0.000001802 0.000001200 2 9 0.000000554 0.000002070 0.000001377 3 9 -0.000001316 -0.000000529 -0.000000815 4 8 -0.000000678 -0.000000548 0.000000022 5 7 0.000001615 0.000000310 -0.000001200 6 7 0.000001740 -0.000001420 -0.000000321 7 7 0.000001595 -0.000000779 -0.000000445 8 7 -0.000000558 0.000000502 0.000000031 9 7 0.000000062 -0.000003175 -0.000001849 10 6 0.000002528 -0.000002263 -0.000000206 11 6 0.000001621 -0.000000930 0.000000305 12 6 0.000000584 -0.000000364 0.000000616 13 6 0.000000272 0.000000652 0.000000444 14 6 -0.000000474 0.000000845 0.000000958 15 6 -0.000001368 0.000001555 0.000000671 16 6 -0.000000659 0.000001206 0.000000557 17 6 -0.000000042 0.000001073 0.000001063 18 6 0.000000289 0.000000428 0.000000002 19 6 -0.000000924 -0.000002434 -0.000002170 20 6 0.000000093 -0.000000439 -0.000000401 21 6 0.000000399 -0.000000784 -0.000000102 22 6 0.000000770 -0.000000840 -0.000000463 23 6 0.000000474 -0.000001574 -0.000000955 24 6 -0.000000601 -0.000001676 -0.000001006 25 6 -0.000000867 -0.000000986 -0.000000547 26 6 -0.000000204 0.000000235 0.000000594 27 6 -0.000000495 0.000000041 -0.000000206 28 6 -0.000001952 0.000000199 -0.000000374 29 6 -0.000000280 0.000000498 0.000000397 30 6 -0.000000173 0.000001359 0.000000797 31 6 -0.000000652 0.000001454 0.000000449 32 1 0.000002481 -0.000002396 -0.000001004 33 1 0.000001703 -0.000000037 0.000000549 34 1 -0.000000322 -0.000000040 -0.000000854 35 1 -0.000000350 0.000001953 0.000000893 36 1 0.000000264 0.000001521 0.000000989 37 1 0.000001023 0.000000232 0.000000454 38 1 0.000000876 -0.000001084 -0.000000543 39 1 -0.000001095 -0.000002250 -0.000001667 40 1 -0.000000952 -0.000001039 -0.000000741 41 1 -0.000001122 -0.000000403 -0.000000591 42 1 -0.000001030 0.000000802 0.000000365 43 1 -0.000000065 0.000001875 0.000001171 44 1 0.000001582 0.000001186 0.000000813 45 1 0.000001189 0.000000039 0.000000294 46 1 -0.000002158 0.000000739 -0.000000033 47 1 -0.000002135 0.000001935 0.000000928 48 1 -0.000001957 0.000001481 0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003175 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 0.000000752 RMS 0.000000198 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 DE= -9.64D-11 DEPred=-6.90D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00207 0.00432 0.00465 0.00603 Eigenvalues --- 0.00790 0.00899 0.00965 0.01245 0.01402 Eigenvalues --- 0.01520 0.01648 0.01797 0.01896 0.01962 Eigenvalues --- 0.01974 0.02033 0.02110 0.02169 0.02191 Eigenvalues --- 0.02209 0.02228 0.02232 0.02250 0.02266 Eigenvalues --- 0.02383 0.02425 0.02489 0.02612 0.02702 Eigenvalues --- 0.02894 0.03175 0.03713 0.04402 0.04678 Eigenvalues --- 0.04943 0.05068 0.05385 0.05484 0.05588 Eigenvalues --- 0.05811 0.05911 0.06185 0.06618 0.06979 Eigenvalues --- 0.07698 0.08498 0.09061 0.09154 0.11045 Eigenvalues --- 0.12357 0.12547 0.13421 0.14389 0.14430 Eigenvalues --- 0.14814 0.15174 0.15345 0.15359 0.15640 Eigenvalues --- 0.15876 0.15951 0.15978 0.16540 0.16824 Eigenvalues --- 0.17589 0.17882 0.18433 0.20119 0.20313 Eigenvalues --- 0.20963 0.21501 0.21847 0.22095 0.22344 Eigenvalues --- 0.22733 0.22907 0.22955 0.23671 0.24187 Eigenvalues --- 0.24356 0.24657 0.25268 0.26422 0.27592 Eigenvalues --- 0.28194 0.29149 0.29648 0.30037 0.31556 Eigenvalues --- 0.31983 0.32977 0.33485 0.33840 0.34376 Eigenvalues --- 0.34597 0.34825 0.34874 0.35036 0.35202 Eigenvalues --- 0.35433 0.35511 0.35529 0.35598 0.35624 Eigenvalues --- 0.35690 0.36023 0.36250 0.36392 0.36927 Eigenvalues --- 0.37757 0.38243 0.38994 0.40330 0.40931 Eigenvalues --- 0.41356 0.42816 0.43033 0.43501 0.44074 Eigenvalues --- 0.45449 0.45627 0.46420 0.46713 0.47650 Eigenvalues --- 0.48022 0.48659 0.49383 0.49550 0.50841 Eigenvalues --- 0.51675 0.53011 0.53477 0.54891 0.60270 Eigenvalues --- 0.62281 0.65196 1.26423 Eigenvalue 1 is 2.21D-06 Eigenvector: D67 D65 D63 D68 D66 1 0.41416 0.39486 0.37652 0.27574 0.25644 D64 D93 D6 D5 D89 1 0.23810 -0.16413 -0.13961 -0.12652 0.11302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 143 142 141 140 139 RFO step: Lambda=-2.42369053D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.35535 0.40519 0.15356 0.08572 0.00018 Iteration 1 RMS(Cart)= 0.00001296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26447 0.00000 -0.00001 0.00000 -0.00001 1.26447 D6 -0.84896 0.00000 0.00000 0.00000 0.00000 -0.84897 D7 -2.94999 0.00000 -0.00001 0.00000 -0.00001 -2.95000 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08666 0.00000 0.00000 0.00001 0.00001 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08131 0.00000 0.00000 -0.00001 -0.00001 -3.08132 D13 0.06782 0.00000 0.00000 -0.00001 -0.00001 0.06780 D14 -1.58260 0.00000 0.00000 -0.00001 -0.00001 -1.58261 D15 2.55896 0.00000 0.00000 -0.00001 -0.00001 2.55895 D16 0.51526 0.00000 0.00000 -0.00001 -0.00001 0.51525 D17 1.48599 0.00000 0.00001 0.00000 0.00001 1.48600 D18 -0.65564 0.00000 0.00001 0.00000 0.00001 -0.65563 D19 -2.69934 0.00000 0.00001 0.00000 0.00001 -2.69933 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 -0.00001 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95271 0.00000 0.00000 -0.00001 0.00000 0.95271 D31 3.07484 0.00000 0.00000 -0.00001 0.00000 3.07484 D32 -1.09203 0.00000 0.00000 -0.00001 0.00000 -1.09204 D33 3.07680 0.00000 0.00000 -0.00001 -0.00001 3.07680 D34 -1.08425 0.00000 0.00000 -0.00001 -0.00001 -1.08426 D35 1.03206 0.00000 0.00000 -0.00001 -0.00001 1.03205 D36 -1.11123 0.00000 0.00000 -0.00001 0.00000 -1.11124 D37 1.01090 0.00000 0.00000 -0.00001 0.00000 1.01090 D38 3.12721 0.00000 0.00000 -0.00001 0.00000 3.12721 D39 -1.04234 0.00000 0.00000 0.00001 0.00001 -1.04233 D40 1.08946 0.00000 0.00000 0.00001 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00001 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02311 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00000 0.00000 0.00000 1.04002 D45 1.02372 0.00000 0.00000 0.00001 0.00001 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06455 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02878 0.00000 0.00000 0.00000 -0.00001 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04346 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13103 0.00000 0.00000 0.00000 -0.00001 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 -0.00001 -0.00001 1.00705 D55 3.10352 0.00000 0.00000 -0.00001 -0.00001 3.10351 D56 -1.08916 0.00000 0.00000 -0.00001 -0.00001 -1.08917 D57 -1.13154 0.00000 0.00000 -0.00001 -0.00001 -1.13154 D58 0.96493 0.00000 0.00000 -0.00001 -0.00001 0.96492 D59 3.05544 0.00000 0.00000 -0.00001 -0.00001 3.05543 D60 3.08502 0.00000 0.00000 -0.00001 -0.00001 3.08501 D61 -1.10170 0.00000 0.00000 -0.00001 -0.00001 -1.10171 D62 0.98881 0.00000 0.00000 -0.00001 -0.00001 0.98880 D63 2.36971 0.00000 0.00001 -0.00001 0.00000 2.36971 D64 -0.78748 0.00000 0.00000 -0.00001 0.00000 -0.78748 D65 -1.76454 0.00000 0.00001 -0.00001 0.00000 -1.76454 D66 1.36146 0.00000 0.00000 -0.00001 0.00000 1.36146 D67 0.30968 0.00000 0.00001 0.00000 0.00000 0.30968 D68 -2.84751 0.00000 0.00000 0.00000 0.00000 -2.84751 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83198 0.00000 -0.00001 0.00000 -0.00001 2.83196 D74 -0.30740 0.00000 -0.00001 0.00000 -0.00001 -0.30741 D75 -0.32081 0.00000 -0.00001 0.00000 -0.00001 -0.32082 D76 2.82300 0.00000 -0.00001 0.00000 -0.00001 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00001 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00001 0.01590 D89 3.13796 0.00000 0.00001 0.00002 0.00002 3.13798 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00601 0.00000 0.00000 0.00001 0.00002 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D94 0.00319 0.00000 0.00000 -0.00001 -0.00001 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00001 0.00001 3.14076 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13506 D99 3.13841 0.00000 0.00000 -0.00001 -0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 -0.00001 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 -0.00001 0.00176 D104 3.13863 0.00000 0.00000 0.00000 -0.00001 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00001 -0.00043 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00001 -3.13726 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13177 0.00000 0.00000 0.00000 -0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 -0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.046252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927675 6.677268 2 9 0 -2.006960 10.812373 2.835646 3 9 0 2.412096 9.469344 -0.000055 4 8 0 1.072974 8.393420 4.471281 5 7 0 1.117243 11.169735 5.084414 6 7 0 2.151822 10.906589 5.914640 7 7 0 2.699565 12.550962 4.462299 8 7 0 -0.511399 7.358191 6.486234 9 7 0 3.789827 4.281879 11.978546 10 6 0 3.071519 11.759407 5.503051 11 6 0 1.463969 12.145393 4.227283 12 6 0 -0.104885 10.396153 5.145334 13 6 0 -0.064485 9.169027 4.193464 14 6 0 -1.365215 8.319476 4.372186 15 6 0 -1.373817 7.104281 3.433548 16 6 0 -1.499408 7.859324 5.800380 17 6 0 -2.209275 7.235627 8.040545 18 6 0 -0.890958 7.007083 7.765330 19 6 0 2.997871 4.744236 11.268401 20 6 0 0.109679 6.428953 8.681387 21 6 0 -0.108398 6.398419 10.064214 22 6 0 0.832831 5.843582 10.916348 23 6 0 2.017525 5.316165 10.389599 24 6 0 2.251293 5.348923 9.010511 25 6 0 1.300600 5.902586 8.167323 26 6 0 0.062487 9.652373 2.751385 27 6 0 1.188012 9.325411 1.997177 28 6 0 1.313310 9.799616 0.701605 29 6 0 0.353019 10.600218 0.105822 30 6 0 -0.775521 10.932561 0.846863 31 6 0 -0.899213 10.457748 2.141300 32 1 0 4.042625 11.816746 5.974086 33 1 0 0.794433 12.524809 3.468867 34 1 0 0.904581 7.946444 5.320436 35 1 0 -2.219800 8.957089 4.135879 36 1 0 -2.757794 7.021997 8.945759 37 1 0 -1.011580 6.825522 10.485836 38 1 0 0.658240 5.825414 11.985901 39 1 0 3.170009 4.940433 8.605402 40 1 0 1.475415 5.924254 7.098168 41 1 0 1.961301 8.705368 2.430194 42 1 0 0.485534 10.953739 -0.909412 43 1 0 -1.558828 11.555848 0.432534 44 1 0 -0.946223 11.045172 4.900740 45 1 0 -0.210262 10.061459 6.177642 46 1 0 -0.494661 6.482334 3.614660 47 1 0 -2.270440 6.502951 3.599961 48 1 0 -1.365102 7.426698 2.389977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904249 0.000000 3 F 8.727975 5.419684 0.000000 4 O 4.649169 4.244128 4.789958 0.000000 5 N 5.471889 3.865917 5.515414 2.843558 0.000000 6 N 5.993654 5.175379 6.092374 3.092445 1.352359 7 N 7.660629 5.274473 5.430617 4.464419 2.190561 8 N 2.553183 5.243555 7.421302 2.764412 4.375551 9 N 9.348851 12.642892 13.126112 8.980262 10.105164 10 C 7.268999 5.814023 5.996949 4.048283 2.083785 11 C 6.607224 3.970005 5.092207 3.780174 1.344173 12 C 4.096454 3.020891 5.802516 2.419223 1.447667 13 C 4.035586 2.884002 4.879471 1.404478 2.488595 14 C 2.848916 2.997887 5.891245 2.441322 3.846277 15 C 3.717685 3.808976 5.631722 2.953905 5.045657 16 C 1.733256 4.215181 7.178932 2.944301 4.279987 17 C 1.718008 6.318625 9.539277 4.985308 5.939835 18 C 2.539608 6.326727 8.790568 4.077955 5.343020 19 C 8.191602 11.531781 12.233065 7.951265 9.114027 20 C 3.986072 7.607051 9.482222 4.744688 6.035596 21 C 4.704304 8.679845 10.820026 6.054467 7.004717 22 C 6.078618 9.902072 11.610688 6.935289 7.903180 23 C 6.760616 10.171872 11.195959 6.737074 7.951086 24 C 6.292515 9.279599 9.909290 5.591244 7.112114 25 C 4.975494 7.966978 8.981272 4.462824 6.105801 26 C 5.265230 2.373881 3.622786 2.358832 2.976227 27 C 6.429392 3.622420 2.346920 2.646324 3.596884 28 C 7.599757 4.074800 1.344893 4.030583 4.596160 29 C 7.843576 3.614754 2.351570 4.944241 5.069001 30 C 6.923858 2.342252 3.608209 4.795891 4.647112 31 C 5.599988 1.354613 4.065355 3.685075 3.637986 32 H 8.069586 6.888836 6.622634 4.774560 3.125380 33 H 6.765464 3.343831 4.897562 4.260374 2.133172 34 H 4.126965 4.781715 5.735804 0.974274 3.238910 35 H 2.848871 2.275518 6.230795 3.357466 4.114776 36 H 2.453893 7.229397 10.618138 6.047854 6.865102 37 H 4.432340 8.683961 11.343071 6.555802 7.251168 38 H 6.777318 10.756404 12.649797 7.952118 8.740880 39 H 7.114983 9.724750 9.753940 5.780280 7.444152 40 H 4.914962 7.361368 7.989356 3.627572 5.630148 41 H 6.571661 4.511203 2.587080 2.247771 3.718928 42 H 8.877748 4.500885 2.596536 5.987669 6.030893 43 H 7.363216 2.555098 4.506536 5.765310 5.380560 44 H 4.130836 2.333232 6.146488 3.360562 2.075366 45 H 3.542011 3.867937 6.737306 2.709376 2.045897 46 H 4.208309 4.652220 5.517031 2.616014 5.170120 47 H 3.467222 4.384600 6.609519 3.938463 5.954736 48 H 4.613201 3.474679 4.914456 3.348222 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473321 6.432066 0.000000 9 N 9.129119 11.227662 7.624286 0.000000 10 C 1.320055 1.359439 5.759744 9.917733 0.000000 11 C 2.203395 1.321520 5.649977 11.283907 2.088249 12 C 2.438259 3.602038 3.345516 9.962225 3.475049 13 C 3.300543 4.376040 2.955614 9.967319 4.273125 14 C 4.630537 5.868222 2.474322 10.036602 5.726831 15 C 5.748347 6.878742 3.182314 10.375268 6.761216 16 C 4.757138 6.436870 1.302955 8.885036 6.016013 17 C 6.083963 8.071762 2.305144 7.760265 7.402043 18 C 5.281071 7.384881 1.379648 6.862046 6.588149 19 C 8.206896 10.361322 6.482041 1.159860 9.080600 20 C 5.645747 7.873196 2.463315 5.387455 6.876631 21 C 6.530785 8.781793 3.726327 4.831209 7.723747 22 C 7.238153 9.493597 4.871027 3.508705 8.325412 23 C 7.162132 9.377652 5.079526 2.595295 8.155036 24 C 6.362544 8.529745 4.247541 3.509260 7.353186 25 C 5.553305 7.738553 2.868481 4.832015 6.673593 26 C 3.993064 4.275888 4.420601 11.308218 4.589720 27 C 4.333079 4.331950 5.187445 11.481916 4.665092 28 C 5.394833 4.861525 6.538505 12.796404 5.475944 29 C 6.088672 5.318888 7.208857 13.881450 6.153377 30 C 5.852553 5.269423 6.681945 13.747304 6.096185 31 C 4.873230 4.766527 5.351271 12.525968 5.363058 32 H 2.099299 2.151369 6.393759 9.638033 1.080838 33 H 3.231555 2.148748 6.124022 12.220185 3.147835 34 H 3.266672 5.015970 1.926168 8.129214 4.389493 35 H 5.106430 6.101034 3.316516 10.930721 6.141677 36 H 6.955722 8.969595 3.347922 7.718639 8.262940 37 H 6.896235 9.101443 4.065800 5.634875 8.114374 38 H 8.056633 10.295854 5.827847 3.491331 9.113920 39 H 6.623588 8.677947 4.887657 3.492273 7.492174 40 H 5.165456 7.235994 2.525484 5.645528 6.256273 41 H 4.125898 4.411698 4.937671 10.680908 4.472380 42 H 7.024702 6.025640 8.283564 14.883936 6.961042 43 H 6.651612 5.946693 7.440747 14.657051 6.869621 44 H 3.262680 3.968803 4.036916 10.875093 4.124943 45 H 2.522470 4.196084 2.737439 9.113438 3.756086 46 H 5.645158 6.910124 3.002223 9.651603 6.643128 47 H 6.656288 7.875469 3.486579 10.576422 7.732309 48 H 6.074673 6.861058 4.184833 11.331542 6.938818 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346053 1.553553 0.000000 14 C 4.760559 2.549270 1.563835 0.000000 15 C 5.839166 3.921328 2.560273 1.535517 0.000000 16 C 5.443034 2.968043 2.521211 1.506481 2.487520 17 C 7.220768 4.774896 4.810218 3.917145 4.683979 18 C 6.668260 4.355237 4.256206 3.668886 4.359694 19 C 10.329924 8.891749 8.888843 8.909357 9.277198 20 C 7.372302 5.318683 5.261159 4.931390 5.495148 21 C 8.340852 6.338554 6.491833 6.137526 6.787139 22 C 9.211663 7.410116 7.553868 7.333997 7.902592 23 C 9.215146 7.603500 7.587582 7.528085 7.942620 24 C 8.348123 6.779801 6.569624 6.589186 6.879333 25 C 7.383985 5.594635 5.322090 5.229817 5.568231 26 C 3.218319 2.512412 1.526217 2.538099 3.003513 27 C 3.605805 3.567767 2.533156 3.629262 3.682329 28 C 4.237426 4.702537 3.806447 4.778962 4.684975 29 C 4.539628 5.064386 4.351027 5.133807 5.126139 30 C 4.232436 4.383416 3.849073 4.427624 4.658822 31 C 3.575486 3.107888 2.562996 3.125094 3.625036 32 H 3.131900 4.461699 5.200902 6.636394 7.615741 33 H 1.080477 2.854906 3.538934 4.812992 5.838208 34 H 4.374822 2.655326 1.924542 2.488032 3.075822 35 H 4.872760 2.750049 2.166476 1.092112 2.154496 36 H 8.144721 5.732895 5.869239 4.953816 5.683892 37 H 8.578977 6.487870 6.781073 6.303465 7.067085 38 H 10.039297 8.262407 8.510238 8.263375 8.882989 39 H 8.601741 7.243057 6.914344 7.064440 7.216417 40 H 6.851620 5.129210 4.619215 4.608389 4.789575 41 H 3.912882 3.807869 2.725419 3.871170 3.833173 42 H 5.363117 6.108965 5.433881 6.185459 6.093999 43 H 4.887227 5.066490 4.698358 5.102200 5.371849 44 H 2.733688 1.090367 2.190347 2.807907 4.226832 45 H 3.309037 1.090314 2.180516 2.761901 4.198668 46 H 6.023436 4.220529 2.781795 2.169516 1.092033 47 H 6.795329 4.715382 3.510904 2.171526 1.092348 48 H 5.800467 4.242381 2.824869 2.173984 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734891 6.613657 5.702190 0.000000 20 C 3.596571 2.537509 1.474676 4.227596 0.000000 21 C 4.716930 3.034771 2.503545 3.719583 1.400250 22 C 5.972912 4.411626 3.775460 2.453549 2.420879 23 C 6.316439 5.202713 4.266762 1.435435 2.792160 24 C 5.538485 4.939348 3.764799 2.453791 2.421012 25 C 4.155873 3.756633 2.486852 3.720106 1.399863 26 C 3.866641 6.243139 5.748588 10.258940 6.749637 27 C 4.882211 7.240929 6.555024 10.498493 7.364166 28 C 6.137883 8.534792 7.909061 11.834348 8.745686 29 C 6.585740 8.991421 8.551384 12.879866 9.539339 30 C 5.874192 8.214136 7.955369 12.694184 9.079969 31 C 4.527792 6.848315 6.598247 11.451439 7.747373 32 H 6.812158 8.021420 7.119105 8.896161 7.199018 33 H 5.697754 7.609070 7.193430 11.234998 8.049765 34 H 2.452977 4.195277 3.175510 7.072078 3.772352 35 H 2.120051 4.267313 4.329118 9.790051 5.699087 36 H 3.489708 1.079779 2.208781 6.611395 2.940067 37 H 4.822885 2.753563 2.729225 4.584742 2.161139 38 H 6.859512 5.077123 4.648610 2.675374 3.403673 39 H 6.179929 5.875685 4.633380 2.675760 3.403981 40 H 3.778667 4.023023 2.686511 4.593599 2.150939 41 H 4.904126 7.143521 6.283568 9.740583 6.905649 42 H 7.650929 10.059229 9.629225 13.898522 10.611239 43 H 6.517790 8.773211 8.654895 13.585933 9.854570 44 H 3.356336 5.095715 4.951272 9.787991 6.059513 45 H 2.579462 3.930877 3.509033 8.029994 4.423370 46 H 2.771820 4.805810 4.202436 8.590606 5.102921 47 H 2.697422 4.501038 4.416721 9.468535 5.611714 48 H 3.440356 5.716472 5.412514 10.249759 6.538526 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407633 1.399690 0.000000 24 C 2.789243 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005928 9.042507 8.998177 7.904886 6.702702 27 C 8.679000 9.581278 9.337820 8.132028 7.056848 28 C 10.062198 10.964581 10.698340 9.472402 8.421635 29 C 10.818391 11.820460 11.681090 10.510615 9.378350 30 C 10.293836 11.396448 11.419668 10.343296 9.121406 31 C 8.937342 10.064391 10.147791 9.122052 7.867758 32 H 7.957287 8.390913 8.115130 7.366240 6.877956 33 H 9.046897 10.005260 10.067623 9.182897 8.135448 34 H 5.091752 5.978412 5.818370 4.709289 3.526889 35 H 6.793377 8.061467 8.385718 7.534692 6.162447 36 H 2.942632 4.261979 5.272400 5.281508 4.281309 37 H 1.084398 2.133400 3.385689 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083982 2.147637 40 H 3.395692 3.872714 3.390748 2.142439 1.083569 41 H 8.239171 9.026521 8.651127 7.392591 6.419249 42 H 11.896393 12.887317 12.719941 11.529820 10.419482 43 H 11.021437 12.176221 12.282796 11.252761 9.998132 44 H 6.996837 8.149178 8.469527 7.717615 6.493455 45 H 5.341692 6.429141 6.724688 6.024317 4.851572 46 H 6.461655 7.448818 7.319209 6.159553 4.928063 47 H 6.817032 7.974621 8.117530 7.145062 5.828684 48 H 7.844143 8.946294 8.938147 7.824765 6.542676 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384947 0.000000 30 C 2.443019 2.785967 2.380730 1.390395 0.000000 31 C 1.394883 2.378963 2.720499 2.394067 1.384311 32 H 5.559840 5.492848 6.270330 7.037732 7.091173 33 H 3.049822 3.543575 3.918373 3.899868 3.445999 34 H 3.196770 3.609146 4.993486 5.876984 5.634935 35 H 2.758456 4.040159 4.998695 5.055752 4.099519 36 H 7.296790 8.316122 9.604953 10.031217 9.209454 37 H 8.304604 9.118387 10.487207 11.129023 10.480138 38 H 10.013832 10.597417 11.981600 12.807349 12.337617 39 H 8.131948 8.174655 9.461976 10.592991 10.567295 40 H 5.898285 6.137637 7.480691 8.486302 8.320377 41 H 2.146037 1.081634 2.145994 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752655 3.992895 4.928451 4.987710 4.059031 45 H 3.461356 4.469141 5.690063 6.121646 5.430980 46 H 3.332387 3.678413 4.770640 5.476082 5.248248 47 H 4.010174 4.743004 5.666721 5.989920 5.425475 48 H 2.668755 3.205900 3.956669 4.270894 3.875549 31 32 33 34 35 31 C 0.000000 32 H 6.399914 0.000000 33 H 2.983892 4.162719 0.000000 34 H 4.434774 5.025318 4.939824 0.000000 35 H 2.823874 7.125631 4.717958 3.490893 0.000000 36 H 7.845977 8.835506 8.537892 5.235509 5.212386 37 H 9.101481 8.415058 9.218536 5.622232 6.806272 38 H 10.990921 9.137398 10.836988 6.999134 8.928234 39 H 9.422523 7.414105 9.463092 4.995925 8.072187 40 H 7.124743 6.524998 7.563259 2.752351 5.623866 41 H 3.367022 5.154780 4.126566 3.169562 4.522646 42 H 3.386795 7.796168 4.661867 6.930400 6.063036 43 H 2.135603 7.883727 3.961823 6.556506 4.572219 44 H 2.821663 5.161008 2.696195 3.633694 2.562636 45 H 4.113849 4.605379 3.796705 2.539875 3.070289 46 H 4.258916 7.389845 6.180171 2.647861 3.061403 47 H 4.432648 8.586483 6.758210 3.889019 2.512483 48 H 3.076711 7.833383 5.640774 3.742885 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.726897 2.457378 0.000000 39 H 6.291868 4.957346 4.303482 0.000000 40 H 4.747493 4.298106 4.956559 2.472105 0.000000 41 H 8.219257 8.790063 10.064971 7.332728 5.455334 42 H 11.095142 12.212093 13.878713 11.571428 9.507731 43 H 9.719482 11.124043 13.085624 11.529153 9.238623 44 H 5.985809 7.000215 8.945372 8.242313 6.075922 45 H 4.836395 5.447378 7.241149 6.598875 4.561287 46 H 5.816668 6.899133 8.475754 6.380813 4.040728 47 H 5.393003 7.007429 8.908435 7.556083 5.157885 48 H 6.714287 8.125843 9.936790 8.085806 5.700258 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475709 5.984660 4.538826 0.000000 45 H 4.538506 7.176813 6.087536 1.771951 0.000000 46 H 3.518038 6.435952 6.082674 4.762079 4.411337 47 H 4.911886 6.909367 6.005893 4.906868 4.853016 48 H 3.563927 5.172122 4.573728 4.424109 4.756262 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319095 0.0729734 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768889384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344326936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000006 0.000005 -0.000009 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 2369 82. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1619 1400. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000130 0.000002105 0.000001082 2 9 0.000000233 0.000001733 0.000001327 3 9 -0.000001710 -0.000000518 -0.000000569 4 8 -0.000000460 -0.000000013 -0.000000107 5 7 0.000001840 -0.000000884 0.000000881 6 7 0.000001480 -0.000001326 -0.000000843 7 7 0.000002627 -0.000001458 -0.000000726 8 7 -0.000000556 0.000000687 -0.000000370 9 7 0.000000147 -0.000002951 -0.000001811 10 6 0.000001648 -0.000001525 -0.000000427 11 6 0.000001491 -0.000000389 0.000000038 12 6 0.000001558 0.000000817 0.000000557 13 6 -0.000000216 0.000000185 -0.000000267 14 6 -0.000000795 0.000001481 0.000000714 15 6 -0.000001802 0.000001272 0.000000343 16 6 -0.000000419 0.000000880 0.000000435 17 6 0.000000085 0.000001326 0.000000738 18 6 -0.000000084 0.000000213 0.000001082 19 6 -0.000000040 -0.000002394 -0.000001614 20 6 -0.000000046 -0.000000235 -0.000000229 21 6 0.000000327 -0.000000174 0.000000286 22 6 0.000000234 -0.000001224 -0.000000321 23 6 -0.000000049 -0.000002318 -0.000001211 24 6 -0.000000602 -0.000002152 -0.000001188 25 6 -0.000000342 -0.000000896 -0.000000957 26 6 -0.000000267 0.000000615 -0.000000299 27 6 -0.000001409 0.000000221 -0.000000164 28 6 -0.000000487 -0.000000098 -0.000000106 29 6 -0.000001182 0.000000757 0.000000180 30 6 -0.000000484 0.000001459 0.000000717 31 6 0.000000708 0.000000966 0.000001139 32 1 0.000002220 -0.000002514 -0.000001064 33 1 0.000001721 0.000000090 0.000000392 34 1 -0.000000491 -0.000000450 -0.000000207 35 1 -0.000000166 0.000001546 0.000001142 36 1 0.000000469 0.000001410 0.000000960 37 1 0.000001083 0.000000065 0.000000164 38 1 0.000000914 -0.000001104 -0.000000570 39 1 -0.000000973 -0.000002036 -0.000001605 40 1 -0.000001016 -0.000000772 -0.000000819 41 1 -0.000001117 -0.000000669 -0.000000732 42 1 -0.000000959 0.000000794 0.000000220 43 1 -0.000000087 0.000001930 0.000001113 44 1 0.000001329 0.000000680 0.000001014 45 1 0.000001269 0.000000458 0.000000291 46 1 -0.000001963 0.000000761 0.000000080 47 1 -0.000001911 0.000002042 0.000000673 48 1 -0.000001880 0.000001606 0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002951 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 0.000000802 RMS 0.000000192 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 DE= 2.73D-11 DEPred=-5.05D-11 R=-5.41D-01 Trust test=-5.41D-01 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00007 0.00203 0.00304 0.00420 0.00519 Eigenvalues --- 0.00599 0.00654 0.00879 0.01005 0.01254 Eigenvalues --- 0.01534 0.01640 0.01865 0.01908 0.01948 Eigenvalues --- 0.01992 0.02083 0.02126 0.02156 0.02198 Eigenvalues --- 0.02207 0.02211 0.02229 0.02249 0.02275 Eigenvalues --- 0.02339 0.02372 0.02529 0.02579 0.02668 Eigenvalues --- 0.02876 0.03146 0.03767 0.03973 0.04416 Eigenvalues --- 0.04715 0.05089 0.05293 0.05432 0.05574 Eigenvalues --- 0.05723 0.05858 0.06440 0.06824 0.07103 Eigenvalues --- 0.07655 0.08279 0.08558 0.09067 0.10659 Eigenvalues --- 0.12003 0.12454 0.13485 0.14049 0.14556 Eigenvalues --- 0.14954 0.15216 0.15253 0.15405 0.15752 Eigenvalues --- 0.15846 0.15922 0.15951 0.16520 0.16741 Eigenvalues --- 0.16999 0.17594 0.18598 0.19157 0.20175 Eigenvalues --- 0.20747 0.21624 0.21845 0.22292 0.22456 Eigenvalues --- 0.22621 0.22929 0.23239 0.23649 0.24008 Eigenvalues --- 0.24245 0.24769 0.25221 0.25807 0.26915 Eigenvalues --- 0.27681 0.28593 0.29449 0.30038 0.30995 Eigenvalues --- 0.31836 0.32609 0.32877 0.33753 0.34355 Eigenvalues --- 0.34474 0.34786 0.34817 0.34993 0.35338 Eigenvalues --- 0.35408 0.35501 0.35533 0.35594 0.35639 Eigenvalues --- 0.35790 0.36043 0.36253 0.36478 0.36709 Eigenvalues --- 0.36940 0.38066 0.38548 0.39953 0.40656 Eigenvalues --- 0.41701 0.42662 0.43037 0.43423 0.44398 Eigenvalues --- 0.45585 0.46293 0.46743 0.46824 0.47557 Eigenvalues --- 0.48173 0.48757 0.49177 0.49819 0.50248 Eigenvalues --- 0.51167 0.53336 0.53477 0.54779 0.59856 Eigenvalues --- 0.61127 0.64440 1.26362 Eigenvalue 1 is 7.10D-05 Eigenvector: D25 D13 D11 D64 D44 1 -0.27498 0.25689 0.24994 0.17608 0.15952 D113 D108 D66 D32 D103 1 0.15858 0.15535 0.15411 0.14874 -0.14563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 144 143 142 141 140 RFO step: Lambda=-2.56347746D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.24890 0.24391 0.28508 0.11288 0.10924 Iteration 1 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26447 0.00000 0.00000 0.00000 0.00000 1.26447 D6 -0.84897 0.00000 0.00000 0.00000 0.00001 -0.84896 D7 -2.95000 0.00000 0.00000 0.00000 0.00001 -2.95000 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00001 -3.14014 D12 -3.08132 0.00000 0.00001 0.00000 0.00001 -3.08132 D13 0.06780 0.00000 0.00001 0.00000 0.00001 0.06782 D14 -1.58261 0.00000 0.00001 0.00000 0.00001 -1.58260 D15 2.55895 0.00000 0.00000 0.00000 0.00000 2.55896 D16 0.51525 0.00000 0.00000 0.00000 0.00001 0.51526 D17 1.48600 0.00000 0.00000 0.00000 0.00000 1.48599 D18 -0.65563 0.00000 0.00000 0.00000 0.00000 -0.65563 D19 -2.69933 0.00000 0.00000 0.00000 0.00000 -2.69933 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 -0.00001 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95271 0.00000 0.00001 0.00000 0.00000 0.95271 D31 3.07484 0.00000 0.00001 0.00000 0.00000 3.07484 D32 -1.09204 0.00000 0.00001 0.00000 0.00000 -1.09203 D33 3.07680 0.00000 0.00001 0.00000 0.00001 3.07680 D34 -1.08426 0.00000 0.00001 0.00000 0.00000 -1.08425 D35 1.03205 0.00000 0.00001 0.00000 0.00000 1.03206 D36 -1.11124 0.00000 0.00001 0.00000 0.00000 -1.11123 D37 1.01090 0.00000 0.00001 0.00000 0.00000 1.01090 D38 3.12721 0.00000 0.00001 0.00000 0.00000 3.12721 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00001 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00001 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00000 0.00001 0.00001 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00001 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02878 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04346 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13103 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04245 D54 1.00705 0.00000 0.00001 0.00000 0.00001 1.00705 D55 3.10351 0.00000 0.00001 0.00000 0.00001 3.10352 D56 -1.08917 0.00000 0.00001 0.00000 0.00001 -1.08916 D57 -1.13154 0.00000 0.00001 0.00000 0.00000 -1.13154 D58 0.96492 0.00000 0.00001 0.00000 0.00001 0.96493 D59 3.05543 0.00000 0.00001 0.00000 0.00000 3.05543 D60 3.08501 0.00000 0.00001 0.00000 0.00001 3.08502 D61 -1.10171 0.00000 0.00001 0.00000 0.00001 -1.10170 D62 0.98880 0.00000 0.00001 0.00000 0.00001 0.98880 D63 2.36971 0.00000 0.00000 -0.00001 -0.00001 2.36970 D64 -0.78748 0.00000 0.00000 -0.00001 0.00000 -0.78749 D65 -1.76454 0.00000 0.00000 -0.00001 -0.00001 -1.76454 D66 1.36146 0.00000 0.00000 -0.00001 0.00000 1.36146 D67 0.30968 0.00000 0.00000 -0.00001 -0.00001 0.30967 D68 -2.84751 0.00000 0.00000 -0.00001 0.00000 -2.84752 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 0.00000 0.00000 2.83196 D74 -0.30741 0.00000 0.00000 0.00000 0.00000 -0.30741 D75 -0.32082 0.00000 0.00000 0.00000 0.00000 -0.32082 D76 2.82299 0.00000 0.00000 0.00000 0.00000 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00001 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 -0.00001 0.00000 -0.00002 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 -0.00001 0.00000 -0.00001 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 3.14159 0.00000 0.00001 0.00000 0.00002 -3.14158 D94 0.00317 0.00000 0.00001 0.00000 0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14076 0.00000 0.00000 0.00000 -0.00001 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13506 0.00000 0.00000 0.00000 -0.00001 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.382292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927678 6.677265 2 9 0 -2.006956 10.812374 2.835653 3 9 0 2.412090 9.469346 -0.000060 4 8 0 1.072978 8.393426 4.471285 5 7 0 1.117245 11.169740 5.084412 6 7 0 2.151829 10.906591 5.914630 7 7 0 2.699564 12.550965 4.462286 8 7 0 -0.511400 7.358190 6.486236 9 7 0 3.789832 4.281896 11.978557 10 6 0 3.071523 11.759408 5.503036 11 6 0 1.463965 12.145399 4.227280 12 6 0 -0.104882 10.396157 5.145336 13 6 0 -0.064481 9.169031 4.193465 14 6 0 -1.365211 8.319476 4.372187 15 6 0 -1.373805 7.104282 3.433549 16 6 0 -1.499407 7.859323 5.800380 17 6 0 -2.209279 7.235627 8.040544 18 6 0 -0.890961 7.007081 7.765333 19 6 0 2.997872 4.744238 11.268406 20 6 0 0.109674 6.428948 8.681391 21 6 0 -0.108403 6.398411 10.064218 22 6 0 0.832826 5.843571 10.916352 23 6 0 2.017519 5.316153 10.389602 24 6 0 2.251287 5.348911 9.010514 25 6 0 1.300595 5.902580 8.167326 26 6 0 0.062490 9.652375 2.751385 27 6 0 1.188011 9.325413 1.997174 28 6 0 1.313306 9.799617 0.701602 29 6 0 0.353012 10.600217 0.105820 30 6 0 -0.775525 10.932562 0.846865 31 6 0 -0.899212 10.457750 2.141304 32 1 0 4.042633 11.816744 5.974065 33 1 0 0.794423 12.524820 3.468872 34 1 0 0.904583 7.946448 5.320438 35 1 0 -2.219798 8.957085 4.135876 36 1 0 -2.757802 7.021995 8.945756 37 1 0 -1.011583 6.825515 10.485841 38 1 0 0.658236 5.825405 11.985905 39 1 0 3.170005 4.940428 8.605404 40 1 0 1.475411 5.924254 7.098172 41 1 0 1.961301 8.705369 2.430188 42 1 0 0.485524 10.953737 -0.909415 43 1 0 -1.558833 11.555848 0.432538 44 1 0 -0.946221 11.045174 4.900746 45 1 0 -0.210254 10.061462 6.177644 46 1 0 -0.494650 6.482334 3.614666 47 1 0 -2.270429 6.502952 3.599954 48 1 0 -1.365083 7.426701 2.389978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904241 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649170 4.244125 4.789963 0.000000 5 N 5.471891 3.865910 5.515417 2.843555 0.000000 6 N 5.993660 5.175371 6.092369 3.092436 1.352358 7 N 7.660631 5.274464 5.430612 4.464414 2.190561 8 N 2.553182 5.243551 7.421308 2.764416 4.375558 9 N 9.348857 12.642887 13.126122 8.980262 10.105165 10 C 7.269004 5.814014 5.996941 4.048275 2.083785 11 C 6.607224 3.969997 5.092210 3.780173 1.344173 12 C 4.096456 3.020887 5.802519 2.419221 1.447666 13 C 4.035587 2.883997 4.879472 1.404478 2.488595 14 C 2.848916 2.997885 5.891244 2.441322 3.846279 15 C 3.717688 3.808977 5.631714 2.953902 5.045655 16 C 1.733256 4.215177 7.178933 2.944303 4.279993 17 C 1.718009 6.318619 9.539281 4.985311 5.939842 18 C 2.539609 6.326725 8.790576 4.077961 5.343029 19 C 8.191607 11.531778 12.233075 7.951267 9.114034 20 C 3.986075 7.607050 9.482233 4.744695 6.035609 21 C 4.704310 8.679846 10.820039 6.054474 7.004731 22 C 6.078624 9.902073 11.610701 6.935295 7.903195 23 C 6.760620 10.171873 11.195972 6.737080 7.951102 24 C 6.292517 9.279599 9.909303 5.591250 7.112129 25 C 4.975496 7.966976 8.981283 4.462830 6.105813 26 C 5.265229 2.373880 3.622785 2.358833 2.976226 27 C 6.429392 3.622419 2.346920 2.646328 3.596886 28 C 7.599755 4.074799 1.344893 4.030588 4.596162 29 C 7.843571 3.614755 2.351570 4.944245 5.069003 30 C 6.923852 2.342252 3.608209 4.795893 4.647111 31 C 5.599984 1.354613 4.065354 3.685075 3.637982 32 H 8.069592 6.888826 6.622622 4.774548 3.125379 33 H 6.765461 3.343825 4.897577 4.260380 2.133173 34 H 4.126966 4.781710 5.735808 0.974273 3.238912 35 H 2.848869 2.275517 6.230792 3.357466 4.114780 36 H 2.453893 7.229391 10.618142 6.047858 6.865111 37 H 4.432347 8.683961 11.343082 6.555809 7.251182 38 H 6.777325 10.756403 12.649809 7.952123 8.740893 39 H 7.114984 9.724747 9.753950 5.780282 7.444161 40 H 4.914961 7.361364 7.989365 3.627575 5.630155 41 H 6.571664 4.511202 2.587079 2.247778 3.718934 42 H 8.877743 4.500886 2.596537 5.987673 6.030895 43 H 7.363209 2.555099 4.506536 5.765312 5.380559 44 H 4.130832 2.333230 6.146494 3.360561 2.075366 45 H 3.542016 3.867933 6.737308 2.709371 2.045896 46 H 4.208310 4.652222 5.517030 2.616013 5.170120 47 H 3.467230 4.384597 6.609507 3.938462 5.954735 48 H 4.613204 3.474681 4.914440 3.348214 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473329 6.432074 0.000000 9 N 9.129121 11.227667 7.624288 0.000000 10 C 1.320055 1.359440 5.759752 9.917738 0.000000 11 C 2.203395 1.321521 5.649984 11.283910 2.088249 12 C 2.438257 3.602037 3.345521 9.962223 3.475047 13 C 3.300538 4.376036 2.955618 9.967320 4.273120 14 C 4.630536 5.868221 2.474321 10.036602 5.726828 15 C 5.748340 6.878735 3.182313 10.375268 6.761207 16 C 4.757143 6.436874 1.302954 8.885038 6.016018 17 C 6.083975 8.071772 2.305144 7.760271 7.402055 18 C 5.281084 7.384892 1.379649 6.862049 6.588162 19 C 8.206906 10.361334 6.482043 1.159860 9.080612 20 C 5.645764 7.873212 2.463317 5.387457 6.876649 21 C 6.530805 8.781813 3.726331 4.831208 7.723769 22 C 7.238174 9.493619 4.871030 3.508703 8.325435 23 C 7.162152 9.377674 5.079529 2.595295 8.155059 24 C 6.362562 8.529765 4.247543 3.509263 7.353207 25 C 5.553321 7.738570 2.868483 4.832018 6.673610 26 C 3.993058 4.275882 4.420605 11.308220 4.589712 27 C 4.333073 4.331946 5.187450 11.481922 4.665085 28 C 5.394828 4.861520 6.538510 12.796411 5.475936 29 C 6.088668 5.318884 7.208860 13.881455 6.153371 30 C 5.852547 5.269416 6.681946 13.747305 6.096178 31 C 4.873222 4.766518 5.351271 12.525967 5.363049 32 H 2.099298 2.151369 6.393766 9.638038 1.080838 33 H 3.231555 2.148748 6.124029 12.220189 3.147835 34 H 3.266670 5.015971 1.926173 8.129216 4.389492 35 H 5.106433 6.101036 3.316516 10.930722 6.141679 36 H 6.955737 8.969607 3.347922 7.718648 8.262955 37 H 6.896255 9.101462 4.065804 5.634872 8.114395 38 H 8.056652 10.295873 5.827850 3.491328 9.113941 39 H 6.623598 8.677961 4.887657 3.492279 7.492187 40 H 5.165462 7.236003 2.525482 5.645532 6.256281 41 H 4.125896 4.411696 4.937679 10.680917 4.472376 42 H 7.024698 6.025636 8.283567 14.883943 6.961037 43 H 6.651607 5.946687 7.440747 14.657052 6.869614 44 H 3.262680 3.968804 4.036917 10.875088 4.124943 45 H 2.522470 4.196084 2.737444 9.113434 3.756086 46 H 5.645151 6.910119 3.002219 9.651600 6.643120 47 H 6.656285 7.875463 3.486581 10.576429 7.732303 48 H 6.074658 6.861042 4.184829 11.331540 6.938801 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346051 1.553553 0.000000 14 C 4.760559 2.549273 1.563836 0.000000 15 C 5.839162 3.921329 2.560271 1.535517 0.000000 16 C 5.443038 2.968048 2.521214 1.506481 2.487519 17 C 7.220774 4.774900 4.810221 3.917145 4.683981 18 C 6.668269 4.355243 4.256211 3.668887 4.359696 19 C 10.329933 8.891752 8.888846 8.909358 9.277196 20 C 7.372315 5.318691 5.261166 4.931392 5.495147 21 C 8.340867 6.338564 6.491841 6.137530 6.787141 22 C 9.211680 7.410125 7.553876 7.334000 7.902592 23 C 9.215164 7.603510 7.587589 7.528087 7.942617 24 C 8.348140 6.779809 6.569631 6.589187 6.879328 25 C 7.383999 5.594643 5.322096 5.229817 5.568227 26 C 3.218318 2.512414 1.526217 2.538100 3.003509 27 C 3.605807 3.567770 2.533157 3.629261 3.682322 28 C 4.237428 4.702540 3.806448 4.778961 4.684968 29 C 4.539630 5.064388 4.351027 5.133806 5.126133 30 C 4.232434 4.383417 3.849072 4.427623 4.658819 31 C 3.575480 3.107887 2.562994 3.125094 3.625036 32 H 3.131900 4.461697 5.200895 6.636390 7.615729 33 H 1.080477 2.854906 3.538937 4.812995 5.838210 34 H 4.374825 2.655326 1.924542 2.488030 3.075817 35 H 4.872762 2.750056 2.166478 1.092111 2.154494 36 H 8.144728 5.732900 5.869242 4.953816 5.683894 37 H 8.578991 6.487880 6.781081 6.303470 7.067089 38 H 10.039312 8.262415 8.510245 8.263379 8.882990 39 H 8.601752 7.243061 6.914346 7.064437 7.216409 40 H 6.851627 5.129212 4.619218 4.608386 4.789569 41 H 3.912887 3.807874 2.725422 3.871170 3.833164 42 H 5.363119 6.108967 5.433882 6.185457 6.093992 43 H 4.887223 5.066490 4.698357 5.102199 5.371847 44 H 2.733688 1.090367 2.190348 2.807910 4.226834 45 H 3.309036 1.090314 2.180516 2.761904 4.198669 46 H 6.023435 4.220530 2.781796 2.169517 1.092033 47 H 6.795326 4.715384 3.510903 2.171526 1.092348 48 H 5.800457 4.242378 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734894 6.613663 5.702192 0.000000 20 C 3.596574 2.537511 1.474677 4.227597 0.000000 21 C 4.716935 3.034776 2.503547 3.719584 1.400250 22 C 5.972916 4.411631 3.775462 2.453549 2.420880 23 C 6.316442 5.202718 4.266765 1.435435 2.792162 24 C 5.538486 4.939351 3.764800 2.453792 2.421013 25 C 4.155874 3.756635 2.486853 3.720108 1.399863 26 C 3.866643 6.243141 5.748593 10.258944 6.749643 27 C 4.882213 7.240933 6.555032 10.498500 7.364175 28 C 6.137885 8.534795 7.909067 11.834355 8.745695 29 C 6.585740 8.991421 8.551388 12.879872 9.539346 30 C 5.874190 8.214134 7.955371 12.694187 9.079974 31 C 4.527791 6.848313 6.598249 11.451440 7.747377 32 H 6.812162 8.021433 7.119119 8.896174 7.199037 33 H 5.697758 7.609073 7.193437 11.235007 8.049777 34 H 2.452978 4.195281 3.175516 7.072081 3.772359 35 H 2.120051 4.267313 4.329120 9.790053 5.699090 36 H 3.489709 1.079779 2.208781 6.611404 2.940070 37 H 4.822891 2.753569 2.729227 4.584741 2.161139 38 H 6.859516 5.077129 4.648612 2.675374 3.403674 39 H 6.179928 5.875687 4.633380 2.675762 3.403981 40 H 3.778664 4.023022 2.686510 4.593601 2.150938 41 H 4.904130 7.143528 6.283579 9.740592 6.905662 42 H 7.650928 10.059229 9.629230 13.898529 10.611247 43 H 6.517788 8.773207 8.654896 13.585935 9.854573 44 H 3.356337 5.095714 4.951273 9.787991 6.059517 45 H 2.579469 3.930884 3.509040 8.029994 4.423378 46 H 2.771819 4.805809 4.202435 8.590601 5.102917 47 H 2.697424 4.501044 4.416726 9.468539 5.611718 48 H 3.440355 5.716474 5.412514 10.249754 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407569 1.386120 0.000000 26 C 8.005937 9.042516 8.998185 7.904892 6.702708 27 C 8.679011 9.581289 9.337831 8.132038 7.056858 28 C 10.062209 10.964592 10.698351 9.472413 8.421645 29 C 10.818400 11.820470 11.681100 10.510625 9.378358 30 C 10.293842 11.396455 11.419675 10.343302 9.121412 31 C 8.937348 10.064396 10.147796 9.122057 7.867762 32 H 7.957311 8.390939 8.115155 7.366261 6.877973 33 H 9.046910 10.005274 10.067639 9.182914 8.135463 34 H 5.091759 5.978419 5.818376 4.709295 3.526896 35 H 6.793382 8.061472 8.385722 7.534693 6.162447 36 H 2.942640 4.261987 5.272407 5.281512 4.281311 37 H 1.084397 2.133400 3.385690 3.873405 3.401983 38 H 2.146847 1.083861 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147636 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239184 9.026534 8.651140 7.392604 6.419262 42 H 11.896402 12.887326 12.719951 11.529830 10.419490 43 H 11.021442 12.176227 12.282802 11.252766 9.998136 44 H 6.996842 8.149184 8.469533 7.717620 6.493459 45 H 5.341702 6.429150 6.724696 6.024324 4.851578 46 H 6.461653 7.448814 7.319203 6.159545 4.928056 47 H 6.817038 7.974626 8.117531 7.145060 5.828683 48 H 7.844143 8.946292 8.938143 7.824757 6.542670 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559829 5.492837 6.270319 7.037723 7.091164 33 H 3.049829 3.543587 3.918387 3.899880 3.446004 34 H 3.196771 3.609149 4.993490 5.876986 5.634936 35 H 2.758456 4.040157 4.998692 5.055748 4.099515 36 H 7.296792 8.316126 9.604956 10.031216 9.209451 37 H 8.304612 9.118397 10.487217 11.129031 10.480144 38 H 10.013839 10.597427 11.981610 12.807358 12.337623 39 H 8.131951 8.174661 9.461984 10.592997 10.567299 40 H 5.898288 6.137643 7.480697 8.486307 8.320379 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162205 1.083386 44 H 2.752661 3.992900 4.928457 4.987716 4.059035 45 H 3.461357 4.469143 5.690064 6.121648 5.430980 46 H 3.332389 3.678413 4.770640 5.476083 5.248251 47 H 4.010168 4.742995 5.666710 5.989908 5.425466 48 H 2.668746 3.205884 3.956654 4.270882 3.875544 31 32 33 34 35 31 C 0.000000 32 H 6.399902 0.000000 33 H 2.983892 4.162720 0.000000 34 H 4.434773 5.025314 4.939831 0.000000 35 H 2.823874 7.125632 4.717961 3.490892 0.000000 36 H 7.845976 8.835524 8.537894 5.235514 5.212386 37 H 9.101487 8.415082 9.218546 5.622239 6.806279 38 H 10.990925 9.137423 10.837000 6.999140 8.928239 39 H 9.422524 7.414119 9.463105 4.995927 8.072186 40 H 7.124743 6.525005 7.563269 2.752354 5.623863 41 H 3.367021 5.154771 4.126582 3.169568 4.522646 42 H 3.386795 7.796160 4.661879 6.930402 6.063031 43 H 2.135604 7.883719 3.961824 6.556506 4.572216 44 H 2.821665 5.161008 2.696193 3.633693 2.562643 45 H 4.113848 4.605379 3.796703 2.539872 3.070298 46 H 4.258920 7.389833 6.180178 2.647856 3.061402 47 H 4.432644 8.586475 6.758210 3.889017 2.512478 48 H 3.076708 7.833361 5.640771 3.742875 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726907 2.457378 0.000000 39 H 6.291872 4.957346 4.303482 0.000000 40 H 4.747493 4.298106 4.956559 2.472106 0.000000 41 H 8.219265 8.790077 10.064984 7.332737 5.455343 42 H 11.095141 12.212101 13.878721 11.571435 9.507736 43 H 9.719477 11.124048 13.085628 11.529156 9.238625 44 H 5.985808 7.000220 8.945376 8.242314 6.075921 45 H 4.836404 5.447389 7.241157 6.598876 4.561287 46 H 5.816667 6.899133 8.475751 6.380802 4.040720 47 H 5.393009 7.007438 8.908442 7.556079 5.157882 48 H 6.714289 8.125846 9.936789 8.085795 5.700250 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475716 5.984666 4.538829 0.000000 45 H 4.538510 7.176814 6.087536 1.771949 0.000000 46 H 3.518035 6.435953 6.082678 4.762082 4.411337 47 H 4.911877 6.909354 6.005885 4.906870 4.853020 48 H 3.563908 5.172111 4.573726 4.424109 4.756260 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319096 0.0729733 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763243256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338680883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000006 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3245 386. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3662 3660. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000056 0.000001786 0.000001386 2 9 0.000000374 0.000001884 0.000001144 3 9 -0.000001650 -0.000000575 -0.000000641 4 8 -0.000000320 -0.000000145 -0.000000836 5 7 0.000001463 -0.000000585 0.000000018 6 7 0.000001883 -0.000001354 -0.000000126 7 7 0.000001868 -0.000001630 -0.000000174 8 7 0.000000236 -0.000000096 0.000000743 9 7 -0.000000038 -0.000003249 -0.000002124 10 6 0.000002170 -0.000001372 -0.000000943 11 6 0.000002125 0.000000056 0.000000063 12 6 0.000000670 0.000000315 0.000000232 13 6 -0.000000122 0.000000069 0.000000478 14 6 -0.000000492 0.000001259 0.000000230 15 6 -0.000001778 0.000001340 0.000000481 16 6 -0.000000354 0.000001504 0.000000733 17 6 0.000000349 0.000001347 0.000000757 18 6 -0.000000339 0.000000559 -0.000000131 19 6 -0.000000166 -0.000002455 -0.000001382 20 6 0.000000037 -0.000000285 -0.000000110 21 6 0.000000521 -0.000000429 -0.000000348 22 6 0.000000496 -0.000001109 -0.000000694 23 6 -0.000000203 -0.000001507 -0.000001262 24 6 -0.000000581 -0.000001563 -0.000001266 25 6 -0.000000592 -0.000000899 -0.000000698 26 6 -0.000000563 0.000000755 0.000000544 27 6 -0.000000787 -0.000000174 -0.000000222 28 6 -0.000000977 0.000000164 -0.000000364 29 6 -0.000000881 0.000000834 0.000000484 30 6 -0.000000230 0.000001284 0.000000792 31 6 -0.000000185 0.000001203 0.000000577 32 1 0.000002274 -0.000002432 -0.000001002 33 1 0.000001850 -0.000000217 0.000000338 34 1 -0.000000561 -0.000000507 0.000000072 35 1 -0.000000249 0.000001877 0.000001171 36 1 0.000000545 0.000001511 0.000001025 37 1 0.000000850 0.000000193 0.000000294 38 1 0.000000871 -0.000001154 -0.000000457 39 1 -0.000000977 -0.000002346 -0.000001617 40 1 -0.000001026 -0.000001072 -0.000000802 41 1 -0.000001019 -0.000000671 -0.000000549 42 1 -0.000000997 0.000000784 0.000000275 43 1 -0.000000093 0.000001866 0.000001218 44 1 0.000001355 0.000000840 0.000000835 45 1 0.000001259 0.000000210 0.000000627 46 1 -0.000002020 0.000000825 0.000000057 47 1 -0.000002048 0.000001862 0.000000744 48 1 -0.000001891 0.000001496 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003249 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 0.000000573 RMS 0.000000131 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 DE= 8.32D-11 DEPred=-4.38D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00006 0.00187 0.00229 0.00386 0.00547 Eigenvalues --- 0.00673 0.00858 0.00873 0.01026 0.01156 Eigenvalues --- 0.01514 0.01650 0.01865 0.01936 0.01947 Eigenvalues --- 0.01971 0.02031 0.02092 0.02129 0.02154 Eigenvalues --- 0.02186 0.02223 0.02252 0.02263 0.02282 Eigenvalues --- 0.02312 0.02417 0.02619 0.02646 0.02736 Eigenvalues --- 0.03007 0.03157 0.03844 0.03946 0.04261 Eigenvalues --- 0.04609 0.04794 0.05130 0.05423 0.05598 Eigenvalues --- 0.05651 0.05784 0.06390 0.06914 0.07074 Eigenvalues --- 0.07879 0.08289 0.08795 0.09108 0.11006 Eigenvalues --- 0.11742 0.13143 0.13437 0.14215 0.14487 Eigenvalues --- 0.14691 0.15033 0.15390 0.15461 0.15836 Eigenvalues --- 0.15877 0.15940 0.15989 0.16222 0.16559 Eigenvalues --- 0.17152 0.17869 0.18868 0.20037 0.20122 Eigenvalues --- 0.20885 0.21558 0.21842 0.21970 0.22250 Eigenvalues --- 0.22322 0.23131 0.23212 0.23701 0.23959 Eigenvalues --- 0.24253 0.24790 0.25112 0.26049 0.26665 Eigenvalues --- 0.27492 0.28955 0.29589 0.30558 0.31037 Eigenvalues --- 0.31881 0.32078 0.33046 0.33721 0.33949 Eigenvalues --- 0.34382 0.34446 0.34769 0.35003 0.35301 Eigenvalues --- 0.35456 0.35524 0.35579 0.35643 0.35683 Eigenvalues --- 0.35905 0.36102 0.36335 0.36717 0.37110 Eigenvalues --- 0.37474 0.37744 0.39407 0.40341 0.41017 Eigenvalues --- 0.41924 0.42783 0.43143 0.43518 0.44433 Eigenvalues --- 0.45232 0.45530 0.46505 0.47200 0.47484 Eigenvalues --- 0.48125 0.48667 0.49008 0.49493 0.50101 Eigenvalues --- 0.51503 0.52697 0.53035 0.55044 0.59898 Eigenvalues --- 0.60894 0.64539 1.25675 Eigenvalue 1 is 5.96D-05 Eigenvector: D16 D15 D14 D101 D58 1 -0.25617 -0.24389 -0.22094 0.17522 0.16115 D7 D106 D61 D5 D57 1 -0.14999 -0.14721 0.14597 -0.14187 0.13864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 145 144 143 142 141 RFO step: Lambda=-8.19734664D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.31793 0.27242 0.24272 0.13916 0.02777 Iteration 1 RMS(Cart)= 0.00001418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00001 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 -0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 -0.00001 -0.00001 3.14188 D1 0.00026 0.00000 0.00000 0.00001 0.00001 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 -0.00001 -0.00001 0.00806 D4 -3.11310 0.00000 0.00000 -0.00001 -0.00001 -3.11310 D5 1.26447 0.00000 0.00000 -0.00001 -0.00001 1.26446 D6 -0.84896 0.00000 0.00000 0.00000 -0.00001 -0.84897 D7 -2.95000 0.00000 0.00000 -0.00001 -0.00001 -2.95001 D8 0.00508 0.00000 0.00000 -0.00001 -0.00001 0.00507 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00001 0.00001 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 -0.00001 -3.14014 D12 -3.08132 0.00000 0.00000 -0.00001 -0.00001 -3.08132 D13 0.06782 0.00000 0.00000 -0.00001 -0.00002 0.06780 D14 -1.58260 0.00000 0.00000 -0.00001 -0.00001 -1.58262 D15 2.55896 0.00000 0.00000 -0.00002 -0.00002 2.55894 D16 0.51526 0.00000 0.00000 -0.00002 -0.00002 0.51524 D17 1.48599 0.00000 0.00000 0.00000 0.00000 1.48599 D18 -0.65563 0.00000 0.00000 0.00000 0.00000 -0.65563 D19 -2.69933 0.00000 0.00000 0.00000 0.00000 -2.69933 D20 -0.00262 0.00000 0.00000 0.00001 0.00001 -0.00261 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 -0.00001 -0.00001 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00001 0.00001 3.13783 D26 -0.00853 0.00000 0.00000 -0.00001 -0.00001 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95271 0.00000 0.00000 0.00001 0.00001 0.95272 D31 3.07484 0.00000 0.00000 0.00000 0.00001 3.07485 D32 -1.09203 0.00000 0.00000 0.00000 0.00000 -1.09203 D33 3.07680 0.00000 0.00000 0.00001 0.00001 3.07681 D34 -1.08425 0.00000 0.00000 0.00001 0.00001 -1.08424 D35 1.03206 0.00000 0.00000 0.00001 0.00001 1.03207 D36 -1.11123 0.00000 0.00000 0.00001 0.00001 -1.11122 D37 1.01090 0.00000 0.00000 0.00001 0.00001 1.01091 D38 3.12721 0.00000 0.00000 0.00001 0.00001 3.12722 D39 -1.04233 0.00000 0.00000 0.00001 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00001 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00001 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00001 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00001 0.00001 1.02373 D46 -3.12767 0.00000 0.00000 0.00001 0.00001 -3.12766 D47 -1.06454 0.00000 0.00000 0.00001 0.00001 -1.06454 D48 -0.02878 0.00000 0.00000 -0.00001 -0.00001 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04346 0.00000 0.00000 -0.00001 -0.00001 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13103 0.00000 0.00000 -0.00001 -0.00001 -2.13104 D53 1.04245 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00001 0.00001 1.00706 D55 3.10352 0.00000 0.00000 0.00001 0.00001 3.10353 D56 -1.08916 0.00000 0.00000 0.00001 0.00001 -1.08916 D57 -1.13154 0.00000 0.00000 0.00001 0.00001 -1.13153 D58 0.96493 0.00000 0.00000 0.00001 0.00001 0.96494 D59 3.05543 0.00000 0.00000 0.00001 0.00001 3.05544 D60 3.08502 0.00000 0.00000 0.00001 0.00001 3.08503 D61 -1.10170 0.00000 0.00000 0.00001 0.00001 -1.10169 D62 0.98880 0.00000 0.00000 0.00001 0.00001 0.98881 D63 2.36970 0.00000 0.00001 0.00000 0.00000 2.36970 D64 -0.78749 0.00000 0.00000 -0.00001 -0.00001 -0.78749 D65 -1.76454 0.00000 0.00001 -0.00001 0.00000 -1.76454 D66 1.36146 0.00000 0.00000 -0.00001 -0.00001 1.36145 D67 0.30967 0.00000 0.00001 0.00000 0.00000 0.30967 D68 -2.84752 0.00000 0.00001 -0.00001 0.00000 -2.84752 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00001 0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00001 3.10445 D72 -0.02644 0.00000 0.00000 0.00001 0.00001 -0.02643 D73 2.83196 0.00000 0.00000 0.00001 0.00001 2.83197 D74 -0.30741 0.00000 0.00000 0.00001 0.00001 -0.30740 D75 -0.32082 0.00000 0.00000 0.00000 0.00001 -0.32082 D76 2.82299 0.00000 0.00000 0.00000 0.00000 2.82300 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 -0.00001 -0.00001 -0.02754 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11186 0.00000 0.00000 -0.00001 -0.00001 3.11184 D81 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13622 D82 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00115 D83 0.00753 0.00000 0.00000 0.00001 0.00001 0.00754 D84 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14057 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13921 0.00000 0.00000 -0.00001 -0.00001 3.13920 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00001 0.00001 -3.13154 D93 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 -0.00001 -0.00001 3.14074 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D98 -3.13507 0.00000 0.00000 -0.00001 -0.00001 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00001 0.00001 -3.10964 D102 0.02721 0.00000 0.00000 0.00001 0.00001 0.02722 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 -0.00001 -0.00001 3.10871 D107 -3.13280 0.00000 0.00000 0.00001 0.00000 -3.13279 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 -0.00001 -0.00001 3.13916 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13726 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 -0.00001 -0.00001 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.378414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927684 6.677264 2 9 0 -2.006956 10.812363 2.835655 3 9 0 2.412106 9.469373 -0.000051 4 8 0 1.072977 8.393414 4.471280 5 7 0 1.117244 11.169735 5.084405 6 7 0 2.151825 10.906600 5.914629 7 7 0 2.699550 12.550973 4.462280 8 7 0 -0.511399 7.358188 6.486236 9 7 0 3.789834 4.281881 11.978543 10 6 0 3.071515 11.759420 5.503034 11 6 0 1.463957 12.145395 4.227271 12 6 0 -0.104881 10.396143 5.145331 13 6 0 -0.064480 9.169018 4.193459 14 6 0 -1.365213 8.319464 4.372183 15 6 0 -1.373811 7.104265 3.433552 16 6 0 -1.499405 7.859322 5.800379 17 6 0 -2.209275 7.235647 8.040549 18 6 0 -0.890958 7.007093 7.765336 19 6 0 2.997866 4.744220 11.268398 20 6 0 0.109675 6.428957 8.681395 21 6 0 -0.108400 6.398421 10.064222 22 6 0 0.832828 5.843574 10.916353 23 6 0 2.017513 5.316141 10.389600 24 6 0 2.251278 5.348901 9.010512 25 6 0 1.300592 5.902587 8.167328 26 6 0 0.062489 9.652365 2.751381 27 6 0 1.188013 9.325412 1.997173 28 6 0 1.313316 9.799630 0.701606 29 6 0 0.353021 10.600235 0.105828 30 6 0 -0.775522 10.932568 0.846872 31 6 0 -0.899211 10.457743 2.141305 32 1 0 4.042625 11.816769 5.974064 33 1 0 0.794416 12.524800 3.468856 34 1 0 0.904585 7.946443 5.320436 35 1 0 -2.219799 8.957073 4.135871 36 1 0 -2.757793 7.022030 8.945766 37 1 0 -1.011573 6.825537 10.485846 38 1 0 0.658244 5.825415 11.985907 39 1 0 3.169993 4.940413 8.605400 40 1 0 1.475408 5.924268 7.098174 41 1 0 1.961303 8.705366 2.430184 42 1 0 0.485538 10.953768 -0.909402 43 1 0 -1.558828 11.555858 0.432547 44 1 0 -0.946228 11.045154 4.900747 45 1 0 -0.210243 10.061447 6.177639 46 1 0 -0.494662 6.482311 3.614677 47 1 0 -2.270442 6.502943 3.599953 48 1 0 -1.365080 7.426681 2.389982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904228 0.000000 3 F 8.727978 5.419683 0.000000 4 O 4.649166 4.244123 4.789964 0.000000 5 N 5.471883 3.865904 5.515396 2.843561 0.000000 6 N 5.993655 5.175367 6.092357 3.092455 1.352357 7 N 7.660621 5.274455 5.430587 4.464428 2.190560 8 N 2.553182 5.243545 7.421314 2.764415 4.375557 9 N 9.348856 12.642879 13.126115 8.980257 10.105167 10 C 7.268998 5.814009 5.996922 4.048292 2.083784 11 C 6.607213 3.969989 5.092184 3.780181 1.344173 12 C 4.096444 3.020883 5.802507 2.419219 1.447669 13 C 4.035583 2.883996 4.879469 1.404476 2.488598 14 C 2.848912 2.997883 5.891253 2.441324 3.846283 15 C 3.717685 3.808982 5.631743 2.953905 5.045663 16 C 1.733255 4.215169 7.178939 2.944301 4.279988 17 C 1.718009 6.318604 9.539284 4.985307 5.939828 18 C 2.539609 6.326713 8.790580 4.077957 5.343019 19 C 8.191606 11.531772 12.233075 7.951266 9.114042 20 C 3.986074 7.607040 9.482237 4.744693 6.035603 21 C 4.704312 8.679838 10.820041 6.054474 7.004728 22 C 6.078626 9.902067 11.610703 6.935296 7.903196 23 C 6.760619 10.171868 11.195976 6.737082 7.951109 24 C 6.292513 9.279593 9.909309 5.591250 7.112135 25 C 4.975491 7.966965 8.981287 4.462825 6.105807 26 C 5.265223 2.373879 3.622784 2.358834 2.976225 27 C 6.429390 3.622417 2.346920 2.646329 3.596879 28 C 7.599757 4.074801 1.344891 4.030589 4.596146 29 C 7.843570 3.614754 2.351572 4.944246 5.068983 30 C 6.923846 2.342251 3.608211 4.795893 4.647096 31 C 5.599975 1.354614 4.065354 3.685073 3.637974 32 H 8.069590 6.888822 6.622605 4.774570 3.125380 33 H 6.765444 3.343810 4.897537 4.260375 2.133171 34 H 4.126965 4.781706 5.735810 0.974272 3.238911 35 H 2.848865 2.275514 6.230798 3.357467 4.114783 36 H 2.453893 7.229374 10.618145 6.047853 6.865091 37 H 4.432351 8.683950 11.343081 6.555806 7.251171 38 H 6.777329 10.756397 12.649809 7.952122 8.740891 39 H 7.114979 9.724740 9.753956 5.780280 7.444168 40 H 4.914951 7.361345 7.989366 3.627562 5.630139 41 H 6.571663 4.511200 2.587078 2.247778 3.718929 42 H 8.877743 4.500886 2.596539 5.987674 6.030872 43 H 7.363203 2.555099 4.506538 5.765311 5.380542 44 H 4.130806 2.333226 6.146488 3.360559 2.075372 45 H 3.542010 3.867934 6.737293 2.709363 2.045894 46 H 4.208302 4.652232 5.517074 2.616023 5.170134 47 H 3.467231 4.384596 6.609538 3.938469 5.954742 48 H 4.613203 3.474690 4.914467 3.348208 5.237585 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473335 6.432076 0.000000 9 N 9.129130 11.227680 7.624283 0.000000 10 C 1.320055 1.359442 5.759758 9.917751 0.000000 11 C 2.203396 1.321519 5.649983 11.283916 2.088250 12 C 2.438259 3.602039 3.345513 9.962218 3.475050 13 C 3.300549 4.376042 2.955616 9.967315 4.273129 14 C 4.630548 5.868227 2.474322 10.036598 5.726839 15 C 5.748357 6.878748 3.182312 10.375256 6.761224 16 C 4.757145 6.436871 1.302955 8.885035 6.016019 17 C 6.083964 8.071757 2.305144 7.760273 7.402044 18 C 5.281079 7.384885 1.379649 6.862048 6.588158 19 C 8.206921 10.361353 6.482040 1.159861 9.080633 20 C 5.645765 7.873212 2.463316 5.387457 6.876650 21 C 6.530805 8.781813 3.726331 4.831211 7.723770 22 C 7.238179 9.493625 4.871030 3.508706 8.325442 23 C 7.162167 9.377691 5.079527 2.595295 8.155078 24 C 6.362578 8.529783 4.247539 3.509258 7.353227 25 C 5.553324 7.738573 2.868476 4.832015 6.673615 26 C 3.993065 4.275885 4.420604 11.308214 4.589718 27 C 4.333077 4.331944 5.187452 11.481917 4.665087 28 C 5.394821 4.861501 6.538514 12.796405 5.475924 29 C 6.088655 5.318857 7.208862 13.881449 6.153352 30 C 5.852538 5.269396 6.681945 13.747298 6.096165 31 C 4.873220 4.766510 5.351268 12.525959 5.363045 32 H 2.099301 2.151371 6.393777 9.638060 1.080838 33 H 3.231553 2.148747 6.124019 12.220188 3.147835 34 H 3.266681 5.015978 1.926173 8.129210 4.389502 35 H 5.106440 6.101037 3.316517 10.930719 6.141684 36 H 6.955719 8.969585 3.347922 7.718651 8.262936 37 H 6.896244 9.101450 4.065805 5.634878 8.114384 38 H 8.056652 10.295875 5.827851 3.491333 9.113943 39 H 6.623617 8.677983 4.887651 3.492271 7.492212 40 H 5.165458 7.235999 2.525469 5.645529 6.256280 41 H 4.125905 4.411702 4.937681 10.680912 4.472384 42 H 7.024681 6.025602 8.283571 14.883937 6.961012 43 H 6.651594 5.946662 7.440746 14.657044 6.869596 44 H 3.262681 3.968809 4.036901 10.875079 4.124947 45 H 2.522464 4.196081 2.737432 9.113423 3.756081 46 H 5.645176 6.910143 3.002214 9.651583 6.643147 47 H 6.656302 7.875474 3.486589 10.576427 7.732320 48 H 6.074669 6.861050 4.184825 11.331523 6.938811 11 12 13 14 15 11 C 0.000000 12 C 2.522691 0.000000 13 C 3.346055 1.553554 0.000000 14 C 4.760563 2.549273 1.563839 0.000000 15 C 5.839171 3.921331 2.560276 1.535517 0.000000 16 C 5.443032 2.968037 2.521210 1.506479 2.487520 17 C 7.220758 4.774882 4.810215 3.917143 4.683982 18 C 6.668259 4.355228 4.256206 3.668886 4.359695 19 C 10.329944 8.891751 8.888844 8.909355 9.277186 20 C 7.372311 5.318680 5.261162 4.931391 5.495146 21 C 8.340864 6.338556 6.491840 6.137532 6.787140 22 C 9.211682 7.410120 7.553876 7.334001 7.902589 23 C 9.215174 7.603508 7.587589 7.528086 7.942611 24 C 8.348150 6.779806 6.569629 6.589184 6.879321 25 C 7.383996 5.594629 5.322089 5.229813 5.568222 26 C 3.218317 2.512412 1.526216 2.538102 3.003519 27 C 3.605800 3.567764 2.533154 3.629266 3.682339 28 C 4.237408 4.702532 3.806446 4.778970 4.684995 29 C 4.539603 5.064377 4.351025 5.133813 5.126159 30 C 4.232413 4.383408 3.849070 4.427626 4.658838 31 C 3.575471 3.107881 2.562992 3.125094 3.625046 32 H 3.131901 4.461701 5.200908 6.636405 7.615751 33 H 1.080475 2.854905 3.538930 4.812987 5.838206 34 H 4.374827 2.655319 1.924540 2.488034 3.075822 35 H 4.872762 2.750056 2.166480 1.092110 2.154494 36 H 8.144706 5.732878 5.869235 4.953814 5.683896 37 H 8.578980 6.487867 6.781078 6.303471 7.067089 38 H 10.039311 8.262409 8.510244 8.263381 8.882989 39 H 8.601764 7.243057 6.914342 7.064432 7.216399 40 H 6.851616 5.129189 4.619201 4.608375 4.789561 41 H 3.912886 3.807869 2.725419 3.871175 3.833178 42 H 5.363086 6.108955 5.433880 6.185466 6.094022 43 H 4.887199 5.066481 4.698356 5.102203 5.371866 44 H 2.733696 1.090367 2.190347 2.807902 4.226830 45 H 3.309036 1.090313 2.180515 2.761907 4.198670 46 H 6.023453 4.220535 2.781805 2.169518 1.092033 47 H 6.795331 4.715384 3.510907 2.171526 1.092348 48 H 5.800461 4.242376 2.824859 2.173979 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734891 6.613662 5.702191 0.000000 20 C 3.596573 2.537510 1.474676 4.227596 0.000000 21 C 4.716936 3.034777 2.503548 3.719584 1.400250 22 C 5.972918 4.411632 3.775463 2.453549 2.420880 23 C 6.316441 5.202718 4.266764 1.435435 2.792162 24 C 5.538483 4.939349 3.764798 2.453789 2.421013 25 C 4.155869 3.756632 2.486850 3.720106 1.399862 26 C 3.866639 6.243135 5.748589 10.258943 6.749641 27 C 4.882213 7.240931 6.555031 10.498500 7.364176 28 C 6.137889 8.534796 7.909069 11.834356 8.745698 29 C 6.585741 8.991419 8.551387 12.879872 9.539346 30 C 5.874187 8.214126 7.955365 12.694185 9.079969 31 C 4.527785 6.848303 6.598241 11.451436 7.747370 32 H 6.812168 8.021426 7.119120 8.896204 7.199045 33 H 5.697744 7.609052 7.193422 11.235011 8.049766 34 H 2.452978 4.195279 3.175513 7.072079 3.772358 35 H 2.120050 4.267310 4.329118 9.790051 5.699088 36 H 3.489708 1.079779 2.208781 6.611403 2.940068 37 H 4.822893 2.753571 2.729228 4.584743 2.161138 38 H 6.859519 5.077132 4.648614 2.675375 3.403673 39 H 6.179923 5.875685 4.633378 2.675758 3.403981 40 H 3.778653 4.023017 2.686503 4.593600 2.150936 41 H 4.904131 7.143528 6.283579 9.740594 6.905664 42 H 7.650931 10.059228 9.629230 13.898529 10.611248 43 H 6.517785 8.773198 8.654890 13.585932 9.854568 44 H 3.356317 5.095683 4.951248 9.787984 6.059497 45 H 2.579460 3.930866 3.509022 8.029987 4.423361 46 H 2.771815 4.805804 4.202430 8.590586 5.102911 47 H 2.697431 4.501054 4.416736 9.468538 5.611727 48 H 3.440353 5.716474 5.412512 10.249740 6.538520 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407635 1.399690 0.000000 24 C 2.789243 2.426712 1.399144 0.000000 25 C 2.414398 2.789162 2.407568 1.386121 0.000000 26 C 8.005936 9.042515 8.998186 7.904892 6.702703 27 C 8.679012 9.581290 9.337834 8.132041 7.056856 28 C 10.062211 10.964594 10.698355 9.472417 8.421646 29 C 10.818399 11.820469 11.681102 10.510627 9.378357 30 C 10.293838 11.396451 11.419674 10.343301 9.121406 31 C 8.937343 10.064392 10.147793 9.122053 7.867753 32 H 7.957317 8.390952 8.115183 7.366292 6.877987 33 H 9.046903 10.005272 10.067642 9.182915 8.135451 34 H 5.091759 5.978419 5.818377 4.709295 3.526891 35 H 6.793383 8.061473 8.385721 7.534690 6.162442 36 H 2.942638 4.261987 5.272405 5.281510 4.281310 37 H 1.084397 2.133402 3.385691 3.873405 3.401980 38 H 2.146847 1.083861 2.157584 3.408489 3.872998 39 H 3.873217 3.408599 2.157024 1.083981 2.147637 40 H 3.395690 3.872714 3.390749 2.142442 1.083569 41 H 8.239187 9.026537 8.651145 7.392608 6.419263 42 H 11.896402 12.887327 12.719954 11.529834 10.419491 43 H 11.021437 12.176223 12.282800 11.252765 9.998130 44 H 6.996825 8.149171 8.469525 7.717610 6.493439 45 H 5.341691 6.429141 6.724688 6.024313 4.851557 46 H 6.461646 7.448805 7.319191 6.159533 4.928047 47 H 6.817046 7.974632 8.117533 7.145062 5.828690 48 H 7.844140 8.946286 8.938132 7.824745 6.542661 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825211 2.428903 1.384950 0.000000 30 C 2.443018 2.785967 2.380734 1.390395 0.000000 31 C 1.394881 2.378960 2.720500 2.394066 1.384310 32 H 5.559839 5.492843 6.270310 7.037707 7.091153 33 H 3.049814 3.543565 3.918352 3.899838 3.445970 34 H 3.196771 3.609150 4.993492 5.876987 5.634934 35 H 2.758456 4.040158 4.998698 5.055752 4.099516 36 H 7.296785 8.316123 9.604956 10.031213 9.209441 37 H 8.304608 9.118394 10.487216 11.129026 10.480136 38 H 10.013838 10.597427 11.981610 12.807355 12.337618 39 H 8.131950 8.174664 9.461987 10.593000 10.567297 40 H 5.898276 6.137637 7.480694 8.486302 8.320368 41 H 2.146036 1.081635 2.145992 3.402900 3.867495 42 H 3.908191 3.404878 2.147696 1.083162 2.162225 43 H 3.410124 3.868860 3.377268 2.162204 1.083386 44 H 2.752661 3.992899 4.928454 4.987710 4.059030 45 H 3.461354 4.469134 5.690054 6.121638 5.430974 46 H 3.332408 3.678442 4.770679 5.476120 5.248277 47 H 4.010174 4.743009 5.666735 5.989931 5.425479 48 H 2.668751 3.205894 3.956679 4.270910 3.875566 31 32 33 34 35 31 C 0.000000 32 H 6.399901 0.000000 33 H 2.983871 4.162720 0.000000 34 H 4.434770 5.025330 4.939822 0.000000 35 H 2.823872 7.125641 4.717952 3.490894 0.000000 36 H 7.845964 8.835509 8.537869 5.235510 5.212382 37 H 9.101478 8.415075 9.218532 5.622237 6.806279 38 H 10.990920 9.137429 10.836995 6.999139 8.928241 39 H 9.422519 7.414155 9.463106 4.995926 8.072181 40 H 7.124729 6.525013 7.563248 2.752341 5.623851 41 H 3.367019 5.154785 4.126565 3.169570 4.522647 42 H 3.386796 7.796136 4.661833 6.930404 6.063037 43 H 2.135605 7.883702 3.961790 6.556504 4.572218 44 H 2.821663 5.161013 2.696202 3.633684 2.562635 45 H 4.113845 4.605375 3.796703 2.539858 3.070305 46 H 4.258937 7.389866 6.180183 2.647865 3.061403 47 H 4.432648 8.586498 6.758202 3.889029 2.512474 48 H 3.076720 7.833376 5.640763 3.742873 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726908 2.457381 0.000000 39 H 6.291870 4.957345 4.303480 0.000000 40 H 4.747491 4.298102 4.956558 2.472108 0.000000 41 H 8.219264 8.790076 10.064985 7.332741 5.455339 42 H 11.095139 12.212097 13.878719 11.571439 9.507733 43 H 9.719466 11.124039 13.085623 11.529154 9.238614 44 H 5.985772 7.000197 8.945362 8.242305 6.075893 45 H 4.836382 5.447374 7.241148 6.598864 4.561255 46 H 5.816663 6.899128 8.475742 6.380788 4.040710 47 H 5.393021 7.007448 8.908449 7.556078 5.157887 48 H 6.714291 8.125845 9.936785 8.085780 5.700236 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475715 5.984659 4.538823 0.000000 45 H 4.538500 7.176803 6.087531 1.771950 0.000000 46 H 3.518063 6.435994 6.082704 4.762082 4.411336 47 H 4.911892 6.909382 6.005898 4.906860 4.853022 48 H 3.563913 5.172143 4.573750 4.424107 4.756258 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729733 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4770720489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4346157766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000010 0.000006 -0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3642 3582. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3642 3582. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000005 0.000002470 0.000001948 2 9 0.000000221 0.000001655 0.000001267 3 9 -0.000001039 -0.000000890 -0.000001256 4 8 0.000000708 -0.000000251 -0.000001673 5 7 -0.000000976 -0.000000606 0.000000225 6 7 0.000002526 -0.000002336 -0.000000956 7 7 0.000004096 -0.000002144 0.000000659 8 7 -0.000000575 0.000001303 -0.000000176 9 7 -0.000001113 -0.000003057 -0.000002611 10 6 0.000001488 0.000000421 -0.000001465 11 6 0.000001750 -0.000001785 0.000000579 12 6 0.000002115 0.000000719 0.000000275 13 6 -0.000002275 0.000000529 0.000000787 14 6 0.000001453 0.000001651 0.000000619 15 6 -0.000001890 0.000001737 0.000000615 16 6 -0.000000386 -0.000000212 0.000001251 17 6 0.000000682 0.000001041 0.000000569 18 6 -0.000001011 0.000000417 0.000000676 19 6 0.000001425 -0.000002667 -0.000000370 20 6 -0.000000066 0.000000115 -0.000000232 21 6 0.000000926 -0.000000088 0.000000178 22 6 -0.000000205 -0.000000939 -0.000000841 23 6 -0.000000461 -0.000001409 -0.000001169 24 6 -0.000000582 -0.000000512 -0.000002384 25 6 0.000000103 -0.000002248 -0.000000957 26 6 -0.000000034 0.000000132 0.000001601 27 6 0.000001063 -0.000000357 -0.000001545 28 6 -0.000003887 0.000001423 0.000000398 29 6 0.000000152 -0.000000200 0.000000632 30 6 0.000001038 0.000001272 -0.000000035 31 6 -0.000001561 0.000002443 0.000000195 32 1 0.000001809 -0.000002595 -0.000001117 33 1 0.000001156 0.000000665 -0.000000243 34 1 -0.000000703 -0.000001093 0.000000721 35 1 -0.000000544 0.000002136 0.000000977 36 1 0.000000361 0.000001257 0.000000980 37 1 0.000000677 -0.000000139 0.000000556 38 1 0.000000632 -0.000001332 -0.000000303 39 1 -0.000000883 -0.000002499 -0.000001746 40 1 -0.000000825 -0.000001375 -0.000000603 41 1 -0.000001148 -0.000000596 -0.000000478 42 1 -0.000001137 0.000000659 0.000000642 43 1 -0.000000249 0.000001782 0.000001320 44 1 0.000001818 0.000001199 0.000000965 45 1 0.000000938 0.000000204 0.000000783 46 1 -0.000001874 0.000000800 0.000000073 47 1 -0.000001914 0.000001881 0.000000822 48 1 -0.000001807 0.000001420 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004096 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 0.000001805 RMS 0.000000433 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 DE= 7.50D-11 DEPred=-1.38D-11 R=-5.44D+00 Trust test=-5.44D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00106 0.00213 0.00254 0.00430 0.00515 Eigenvalues --- 0.00574 0.00750 0.00896 0.01084 0.01515 Eigenvalues --- 0.01575 0.01662 0.01730 0.01878 0.01945 Eigenvalues --- 0.02016 0.02028 0.02097 0.02133 0.02151 Eigenvalues --- 0.02195 0.02215 0.02245 0.02250 0.02305 Eigenvalues --- 0.02327 0.02400 0.02528 0.02623 0.02679 Eigenvalues --- 0.02846 0.03104 0.03566 0.04088 0.04560 Eigenvalues --- 0.04638 0.05111 0.05299 0.05410 0.05587 Eigenvalues --- 0.05652 0.05804 0.06047 0.06497 0.06794 Eigenvalues --- 0.07534 0.08132 0.08661 0.09005 0.11052 Eigenvalues --- 0.11675 0.12583 0.13482 0.14337 0.14423 Eigenvalues --- 0.14777 0.14928 0.15267 0.15470 0.15683 Eigenvalues --- 0.15797 0.15893 0.15927 0.16221 0.16834 Eigenvalues --- 0.17061 0.17299 0.18463 0.19643 0.19939 Eigenvalues --- 0.20803 0.21509 0.21543 0.22077 0.22294 Eigenvalues --- 0.22632 0.23157 0.23274 0.23822 0.24191 Eigenvalues --- 0.24331 0.24760 0.24868 0.25993 0.27907 Eigenvalues --- 0.28136 0.28316 0.28959 0.29945 0.30782 Eigenvalues --- 0.31726 0.32488 0.33349 0.33673 0.34047 Eigenvalues --- 0.34410 0.34604 0.34832 0.35090 0.35350 Eigenvalues --- 0.35446 0.35486 0.35556 0.35563 0.35655 Eigenvalues --- 0.35827 0.35971 0.36292 0.36511 0.37148 Eigenvalues --- 0.38061 0.38216 0.38499 0.39324 0.40615 Eigenvalues --- 0.41495 0.42284 0.43400 0.43521 0.44155 Eigenvalues --- 0.44918 0.45976 0.46104 0.46586 0.47477 Eigenvalues --- 0.48075 0.48643 0.48926 0.49537 0.50370 Eigenvalues --- 0.51629 0.52963 0.53238 0.54866 0.59931 Eigenvalues --- 0.61112 0.65730 1.26445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 146 145 144 143 142 RFO step: Lambda=-9.70826288D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01566 0.28174 0.30949 0.23103 0.16207 Iteration 1 RMS(Cart)= 0.00001461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73570 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 -0.00001 0.00000 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14188 0.00000 0.00001 0.00000 0.00001 3.14189 D1 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11310 0.00000 0.00001 0.00000 0.00001 -3.11310 D5 1.26446 0.00000 0.00001 0.00000 0.00001 1.26448 D6 -0.84897 0.00000 0.00000 0.00000 0.00001 -0.84896 D7 -2.95001 0.00000 0.00001 0.00000 0.00001 -2.94999 D8 0.00507 0.00000 0.00001 0.00000 0.00001 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 -0.00001 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00001 0.00000 0.00001 -3.08132 D13 0.06780 0.00000 0.00001 0.00000 0.00001 0.06781 D14 -1.58262 0.00000 0.00001 0.00001 0.00002 -1.58260 D15 2.55894 0.00000 0.00002 0.00000 0.00002 2.55896 D16 0.51524 0.00000 0.00002 0.00001 0.00002 0.51526 D17 1.48599 0.00000 0.00000 0.00001 0.00001 1.48600 D18 -0.65563 0.00000 0.00000 0.00001 0.00001 -0.65562 D19 -2.69933 0.00000 0.00001 0.00001 0.00001 -2.69932 D20 -0.00261 0.00000 -0.00001 0.00000 -0.00001 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00001 0.00000 0.00001 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 -0.00001 0.00000 -0.00001 3.13783 D26 -0.00853 0.00000 0.00001 0.00000 0.00001 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95272 0.00000 0.00000 0.00000 -0.00001 0.95271 D31 3.07485 0.00000 0.00000 0.00000 0.00000 3.07484 D32 -1.09203 0.00000 0.00000 0.00000 0.00000 -1.09203 D33 3.07681 0.00000 -0.00001 0.00000 -0.00001 3.07680 D34 -1.08424 0.00000 -0.00001 0.00000 -0.00001 -1.08425 D35 1.03207 0.00000 -0.00001 0.00000 -0.00001 1.03206 D36 -1.11122 0.00000 -0.00001 0.00000 -0.00001 -1.11123 D37 1.01091 0.00000 -0.00001 0.00000 -0.00001 1.01090 D38 3.12722 0.00000 -0.00001 0.00000 -0.00001 3.12721 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 -0.00001 0.00000 -0.00001 3.12829 D43 -1.02310 0.00000 -0.00001 0.00000 -0.00001 -1.02310 D44 1.04003 0.00000 -0.00001 0.00000 -0.00001 1.04002 D45 1.02373 0.00000 -0.00001 0.00000 -0.00001 1.02372 D46 -3.12766 0.00000 -0.00001 0.00000 -0.00001 -3.12767 D47 -1.06454 0.00000 -0.00001 0.00000 -0.00001 -1.06455 D48 -0.02879 0.00000 0.00000 0.00000 0.00001 -0.02878 D49 -3.13849 0.00000 -0.00001 0.00000 -0.00001 -3.13849 D50 2.04345 0.00000 0.00001 0.00000 0.00001 2.04346 D51 -1.06625 0.00000 -0.00001 0.00000 -0.00001 -1.06625 D52 -2.13104 0.00000 0.00001 0.00000 0.00001 -2.13103 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 -0.00001 0.00000 -0.00001 1.00705 D55 3.10353 0.00000 -0.00001 0.00000 -0.00001 3.10352 D56 -1.08916 0.00000 -0.00001 0.00000 -0.00001 -1.08916 D57 -1.13153 0.00000 -0.00001 0.00000 -0.00001 -1.13154 D58 0.96494 0.00000 -0.00001 0.00000 -0.00001 0.96493 D59 3.05544 0.00000 -0.00001 0.00000 -0.00001 3.05543 D60 3.08503 0.00000 -0.00001 0.00000 -0.00001 3.08502 D61 -1.10169 0.00000 -0.00001 0.00000 -0.00001 -1.10170 D62 0.98881 0.00000 -0.00001 0.00000 -0.00001 0.98880 D63 2.36970 0.00000 0.00001 -0.00001 0.00000 2.36970 D64 -0.78749 0.00000 0.00001 0.00000 0.00001 -0.78749 D65 -1.76454 0.00000 0.00001 -0.00001 0.00000 -1.76454 D66 1.36145 0.00000 0.00001 0.00000 0.00001 1.36146 D67 0.30967 0.00000 0.00000 -0.00001 0.00000 0.30967 D68 -2.84752 0.00000 0.00001 0.00000 0.00001 -2.84752 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 -0.00001 0.00000 -0.00001 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02643 0.00000 -0.00001 0.00000 -0.00001 -0.02644 D73 2.83197 0.00000 -0.00001 0.00000 -0.00001 2.83197 D74 -0.30740 0.00000 -0.00001 0.00000 -0.00001 -0.30741 D75 -0.32082 0.00000 0.00000 0.00001 0.00000 -0.32081 D76 2.82300 0.00000 0.00000 0.00000 0.00000 2.82300 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00001 0.00000 0.00001 -0.02753 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11184 0.00000 0.00001 0.00000 0.00001 3.11186 D81 -3.13622 0.00000 -0.00001 0.00000 -0.00001 -3.13624 D82 -0.00115 0.00000 -0.00001 0.00000 -0.00001 -0.00116 D83 0.00754 0.00000 -0.00001 0.00000 -0.00001 0.00753 D84 -3.14057 0.00000 -0.00001 0.00000 -0.00001 -3.14058 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13920 0.00000 0.00001 0.00000 0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13154 0.00000 -0.00001 0.00000 -0.00001 -3.13155 D93 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00001 0.00000 0.00001 3.14075 D97 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13508 0.00000 0.00001 0.00000 0.00001 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10964 0.00000 -0.00001 0.00000 -0.00001 -3.10966 D102 0.02722 0.00000 -0.00001 0.00000 -0.00001 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00001 -0.02214 D106 3.10871 0.00000 0.00001 0.00000 0.00001 3.10873 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 3.13916 0.00000 0.00001 0.00000 0.00001 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13175 0.00000 0.00001 0.00000 0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.391926D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927681 6.677269 2 9 0 -2.006957 10.812372 2.835648 3 9 0 2.412096 9.469340 -0.000053 4 8 0 1.072975 8.393424 4.471287 5 7 0 1.117243 11.169740 5.084414 6 7 0 2.151829 10.906589 5.914628 7 7 0 2.699559 12.550969 4.462289 8 7 0 -0.511402 7.358189 6.486235 9 7 0 3.789835 4.281893 11.978548 10 6 0 3.071522 11.759409 5.503035 11 6 0 1.463960 12.145403 4.227284 12 6 0 -0.104884 10.396156 5.145337 13 6 0 -0.064483 9.169029 4.193467 14 6 0 -1.365214 8.319476 4.372187 15 6 0 -1.373811 7.104284 3.433546 16 6 0 -1.499409 7.859324 5.800380 17 6 0 -2.209278 7.235631 8.040547 18 6 0 -0.890961 7.007082 7.765333 19 6 0 2.997873 4.744238 11.268401 20 6 0 0.109676 6.428950 8.681389 21 6 0 -0.108403 6.398410 10.064216 22 6 0 0.832826 5.843570 10.916349 23 6 0 2.017520 5.316155 10.389599 24 6 0 2.251290 5.348916 9.010511 25 6 0 1.300597 5.902585 8.167324 26 6 0 0.062490 9.652374 2.751387 27 6 0 1.188013 9.325411 1.997180 28 6 0 1.313311 9.799614 0.701607 29 6 0 0.353018 10.600213 0.105822 30 6 0 -0.775521 10.932558 0.846864 31 6 0 -0.899210 10.457748 2.141303 32 1 0 4.042633 11.816745 5.974061 33 1 0 0.794418 12.524822 3.468876 34 1 0 0.904578 7.946444 5.320440 35 1 0 -2.219799 8.957088 4.135879 36 1 0 -2.757797 7.022003 8.945761 37 1 0 -1.011584 6.825512 10.485839 38 1 0 0.658236 5.825401 11.985902 39 1 0 3.170008 4.940432 8.605401 40 1 0 1.475413 5.924258 7.098170 41 1 0 1.961302 8.705367 2.430196 42 1 0 0.485532 10.953732 -0.909413 43 1 0 -1.558829 11.555843 0.432534 44 1 0 -0.946224 11.045172 4.900746 45 1 0 -0.210257 10.061463 6.177646 46 1 0 -0.494656 6.482336 3.614662 47 1 0 -2.270435 6.502954 3.599951 48 1 0 -1.365088 7.426704 2.389976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904244 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649168 4.244126 4.789960 0.000000 5 N 5.471888 3.865913 5.515415 2.843557 0.000000 6 N 5.993658 5.175374 6.092362 3.092436 1.352358 7 N 7.660628 5.274464 5.430614 4.464419 2.190561 8 N 2.553182 5.243553 7.421302 2.764413 4.375558 9 N 9.348855 12.642887 13.126106 8.980256 10.105161 10 C 7.269002 5.814016 5.996936 4.048277 2.083785 11 C 6.607220 3.969999 5.092215 3.780179 1.344173 12 C 4.096453 3.020891 5.802518 2.419221 1.447666 13 C 4.035585 2.884000 4.879471 1.404478 2.488595 14 C 2.848917 2.997885 5.891242 2.441322 3.846279 15 C 3.717691 3.808973 5.631712 2.953904 5.045656 16 C 1.733256 4.215179 7.178930 2.944301 4.279992 17 C 1.718008 6.318621 9.539276 4.985307 5.939838 18 C 2.539608 6.326726 8.790569 4.077956 5.343026 19 C 8.191605 11.531778 12.233061 7.951261 9.114030 20 C 3.986074 7.607050 9.482223 4.744688 6.035604 21 C 4.704308 8.679848 10.820029 6.054469 7.004729 22 C 6.078622 9.902075 11.610690 6.935290 7.903192 23 C 6.760618 10.171873 11.195959 6.737074 7.951097 24 C 6.292516 9.279598 9.909289 5.591243 7.112122 25 C 4.975496 7.966975 8.981270 4.462822 6.105807 26 C 5.265228 2.373880 3.622785 2.358832 2.976225 27 C 6.429391 3.622419 2.346920 2.646326 3.596884 28 C 7.599755 4.074800 1.344893 4.030585 4.596160 29 C 7.843572 3.614754 2.351570 4.944243 5.069002 30 C 6.923854 2.342252 3.608209 4.795892 4.647111 31 C 5.599985 1.354613 4.065354 3.685075 3.637983 32 H 8.069591 6.888827 6.622613 4.774550 3.125379 33 H 6.765456 3.343825 4.897583 4.260384 2.133173 34 H 4.126962 4.781712 5.735806 0.974274 3.238915 35 H 2.848869 2.275517 6.230793 3.357466 4.114778 36 H 2.453893 7.229393 10.618137 6.047853 6.865104 37 H 4.432344 8.683965 11.343074 6.555804 7.251180 38 H 6.777322 10.756406 12.649800 7.952119 8.740892 39 H 7.114985 9.724746 9.753936 5.780276 7.444157 40 H 4.914962 7.361363 7.989352 3.627568 5.630150 41 H 6.571661 4.511202 2.587079 2.247774 3.718931 42 H 8.877744 4.500886 2.596537 5.987671 6.030894 43 H 7.363211 2.555098 4.506536 5.765311 5.380559 44 H 4.130828 2.333234 6.146494 3.360561 2.075367 45 H 3.542012 3.867938 6.737307 2.709373 2.045896 46 H 4.208313 4.652218 5.517025 2.616015 5.170121 47 H 3.467235 4.384594 6.609506 3.938464 5.954736 48 H 4.613208 3.474675 4.914440 3.348217 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473330 6.432075 0.000000 9 N 9.129118 11.227666 7.624286 0.000000 10 C 1.320055 1.359439 5.759754 9.917737 0.000000 11 C 2.203395 1.321520 5.649985 11.283908 2.088249 12 C 2.438259 3.602037 3.345521 9.962220 3.475048 13 C 3.300538 4.376038 2.955616 9.967315 4.273121 14 C 4.630537 5.868221 2.474322 10.036601 5.726830 15 C 5.748342 6.878737 3.182315 10.375269 6.761210 16 C 4.757144 6.436874 1.302955 8.885037 6.016019 17 C 6.083972 8.071767 2.305144 7.760270 7.402052 18 C 5.281083 7.384890 1.379649 6.862047 6.588161 19 C 8.206903 10.361332 6.482042 1.159860 9.080611 20 C 5.645761 7.873209 2.463316 5.387456 6.876647 21 C 6.530804 8.781812 3.726329 4.831208 7.723769 22 C 7.238173 9.493618 4.871029 3.508704 8.325436 23 C 7.162148 9.377671 5.079527 2.595295 8.155057 24 C 6.362555 8.529761 4.247541 3.509260 7.353202 25 C 5.553314 7.738565 2.868481 4.832016 6.673605 26 C 3.993055 4.275882 4.420602 11.308212 4.589710 27 C 4.333067 4.331946 5.187446 11.481911 4.665081 28 C 5.394821 4.861519 6.538505 12.796399 5.475931 29 C 6.088663 5.318882 7.208857 13.881445 6.153365 30 C 5.852545 5.269415 6.681944 13.747299 6.096175 31 C 4.873221 4.766518 5.351270 12.525962 5.363048 32 H 2.099299 2.151369 6.393769 9.638038 1.080838 33 H 3.231555 2.148748 6.124028 12.220185 3.147835 34 H 3.266673 5.015977 1.926168 8.129210 4.389498 35 H 5.106431 6.101033 3.316516 10.930719 6.141677 36 H 6.955731 8.969599 3.347921 7.718646 8.262949 37 H 6.896256 9.101461 4.065804 5.634874 8.114396 38 H 8.056653 10.295874 5.827849 3.491330 9.113944 39 H 6.623592 8.677959 4.887657 3.492275 7.492184 40 H 5.165456 7.236000 2.525482 5.645529 6.256278 41 H 4.125888 4.411698 4.937672 10.680903 4.472371 42 H 7.024693 6.025634 8.283563 14.883931 6.961031 43 H 6.651606 5.946685 7.440746 14.657046 6.869612 44 H 3.262682 3.968804 4.036916 10.875086 4.124945 45 H 2.522473 4.196084 2.737445 9.113432 3.756088 46 H 5.645153 6.910122 3.002221 9.651601 6.643123 47 H 6.656287 7.875465 3.486583 10.576431 7.732306 48 H 6.074659 6.861044 4.184831 11.331540 6.938802 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346055 1.553553 0.000000 14 C 4.760560 2.549273 1.563835 0.000000 15 C 5.839165 3.921329 2.560272 1.535517 0.000000 16 C 5.443038 2.968046 2.521212 1.506481 2.487521 17 C 7.220769 4.774896 4.810217 3.917146 4.683984 18 C 6.668266 4.355240 4.256207 3.668887 4.359698 19 C 10.329930 8.891749 8.888841 8.909357 9.277198 20 C 7.372311 5.318687 5.261161 4.931391 5.495150 21 C 8.340864 6.338561 6.491837 6.137529 6.787142 22 C 9.211678 7.410123 7.553872 7.334000 7.902593 23 C 9.215160 7.603505 7.587584 7.528086 7.942619 24 C 8.348136 6.779805 6.569625 6.589186 6.879332 25 C 7.383995 5.594637 5.322090 5.229817 5.568231 26 C 3.218320 2.512413 1.526217 2.538099 3.003508 27 C 3.605811 3.567769 2.533156 3.629260 3.682322 28 C 4.237431 4.702539 3.806447 4.778960 4.684967 29 C 4.539632 5.064388 4.351027 5.133804 5.126130 30 C 4.232435 4.383418 3.849073 4.427622 4.658815 31 C 3.575483 3.107888 2.562995 3.125093 3.625032 32 H 3.131900 4.461699 5.200896 6.636392 7.615732 33 H 1.080477 2.854905 3.538939 4.812994 5.838210 34 H 4.374832 2.655327 1.924542 2.488030 3.075819 35 H 4.872760 2.750053 2.166477 1.092111 2.154495 36 H 8.144721 5.732894 5.869238 4.953817 5.683898 37 H 8.578990 6.487878 6.781078 6.303470 7.067090 38 H 10.039311 8.262414 8.510242 8.263378 8.882992 39 H 8.601750 7.243057 6.914342 7.064438 7.216414 40 H 6.851625 5.129208 4.619212 4.608386 4.789573 41 H 3.912892 3.807872 2.725420 3.871169 3.833166 42 H 5.363121 6.108967 5.433882 6.185455 6.093989 43 H 4.887225 5.066492 4.698358 5.102197 5.371841 44 H 2.733687 1.090367 2.190348 2.807908 4.226832 45 H 3.309036 1.090314 2.180517 2.761906 4.198672 46 H 6.023439 4.220530 2.781796 2.169516 1.092033 47 H 6.795328 4.715385 3.510904 2.171527 1.092348 48 H 5.800460 4.242378 2.824863 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734893 6.613661 5.702191 0.000000 20 C 3.596573 2.537510 1.474677 4.227596 0.000000 21 C 4.716934 3.034774 2.503546 3.719583 1.400250 22 C 5.972915 4.411629 3.775461 2.453549 2.420880 23 C 6.316441 5.202716 4.266764 1.435435 2.792161 24 C 5.538486 4.939351 3.764800 2.453791 2.421013 25 C 4.155874 3.756635 2.486853 3.720107 1.399863 26 C 3.866641 6.243139 5.748590 10.258937 6.749638 27 C 4.882210 7.240929 6.555026 10.498490 7.364167 28 C 6.137882 8.534792 7.909062 11.834345 8.745687 29 C 6.585738 8.991419 8.551384 12.879863 9.539340 30 C 5.874190 8.214134 7.955369 12.694182 9.079970 31 C 4.527791 6.848313 6.598247 11.451436 7.747373 32 H 6.812164 8.021431 7.119119 8.896174 7.199036 33 H 5.697756 7.609067 7.193434 11.235003 8.049772 34 H 2.452975 4.195275 3.175509 7.072075 3.772352 35 H 2.120050 4.267313 4.329119 9.790051 5.699088 36 H 3.489709 1.079779 2.208780 6.611401 2.940069 37 H 4.822890 2.753566 2.729226 4.584741 2.161139 38 H 6.859516 5.077126 4.648611 2.675374 3.403673 39 H 6.179929 5.875688 4.633381 2.675760 3.403982 40 H 3.778665 4.023024 2.686511 4.593600 2.150939 41 H 4.904126 7.143521 6.283571 9.740580 6.905651 42 H 7.650926 10.059227 9.629226 13.898519 10.611240 43 H 6.517787 8.773207 8.654895 13.585931 9.854570 44 H 3.356335 5.095710 4.951271 9.787988 6.059513 45 H 2.579469 3.930879 3.509038 8.029992 4.423375 46 H 2.771820 4.805813 4.202437 8.590604 5.102920 47 H 2.697426 4.501050 4.416730 9.468542 5.611722 48 H 3.440357 5.716477 5.412517 10.249756 6.538526 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005932 9.042511 8.998178 7.904885 6.702701 27 C 8.679004 9.581281 9.337822 8.132028 7.056847 28 C 10.062202 10.964584 10.698341 9.472401 8.421634 29 C 10.818395 11.820463 11.681092 10.510615 9.378349 30 C 10.293839 11.396451 11.419669 10.343295 9.121405 31 C 8.937346 10.064393 10.147792 9.122051 7.867757 32 H 7.957312 8.390941 8.115154 7.366257 6.877969 33 H 9.046907 10.005271 10.067635 9.182909 8.135457 34 H 5.091753 5.978413 5.818370 4.709289 3.526888 35 H 6.793380 8.061470 8.385719 7.534692 6.162446 36 H 2.942635 4.261983 5.272404 5.281511 4.281311 37 H 1.084397 2.133400 3.385689 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390748 2.142440 1.083569 41 H 8.239174 9.026524 8.651128 7.392591 6.419249 42 H 11.896397 12.887320 12.719942 11.529820 10.419481 43 H 11.021440 12.176224 12.282797 11.252760 9.998131 44 H 6.996840 8.149182 8.469529 7.717616 6.493454 45 H 5.341700 6.429148 6.724693 6.024320 4.851574 46 H 6.461655 7.448816 7.319206 6.159549 4.928060 47 H 6.817040 7.974628 8.117535 7.145065 5.828689 48 H 7.844145 8.946294 8.938144 7.824760 6.542673 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559826 5.492831 6.270311 7.037716 7.091160 33 H 3.049830 3.543591 3.918390 3.899882 3.446006 34 H 3.196770 3.609147 4.993488 5.876985 5.634935 35 H 2.758457 4.040159 4.998694 5.055750 4.099517 36 H 7.296789 8.316122 9.604952 10.031215 9.209451 37 H 8.304609 9.118391 10.487212 11.129028 10.480143 38 H 10.013835 10.597420 11.981603 12.807353 12.337620 39 H 8.131945 8.174652 9.461973 10.592988 10.567292 40 H 5.898281 6.137633 7.480687 8.486298 8.320373 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752659 3.992900 4.928456 4.987716 4.059037 45 H 3.461357 4.469142 5.690064 6.121648 5.430982 46 H 3.332386 3.678410 4.770636 5.476077 5.248244 47 H 4.010168 4.742995 5.666709 5.989906 5.425463 48 H 2.668746 3.205886 3.956654 4.270879 3.875538 31 32 33 34 35 31 C 0.000000 32 H 6.399901 0.000000 33 H 2.983894 4.162719 0.000000 34 H 4.434773 5.025320 4.939835 0.000000 35 H 2.823874 7.125631 4.717957 3.490891 0.000000 36 H 7.845975 8.835519 8.537887 5.235507 5.212385 37 H 9.101486 8.415085 9.218544 5.622234 6.806276 38 H 10.990924 9.137427 10.836998 6.999135 8.928237 39 H 9.422519 7.414115 9.463101 4.995923 8.072185 40 H 7.124739 6.525001 7.563265 2.752347 5.623862 41 H 3.367021 5.154764 4.126586 3.169565 4.522646 42 H 3.386795 7.796152 4.661882 6.930400 6.063033 43 H 2.135603 7.883715 3.961825 6.556505 4.572217 44 H 2.821667 5.161010 2.696192 3.633694 2.562638 45 H 4.113850 4.605381 3.796702 2.539875 3.070296 46 H 4.258914 7.389836 6.180178 2.647857 3.061402 47 H 4.432641 8.586478 6.758209 3.889018 2.512480 48 H 3.076703 7.833363 5.640770 3.742878 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726901 2.457378 0.000000 39 H 6.291872 4.957346 4.303482 0.000000 40 H 4.747495 4.298106 4.956559 2.472106 0.000000 41 H 8.219258 8.790068 10.064974 7.332726 5.455331 42 H 11.095140 12.212098 13.878716 11.571425 9.507726 43 H 9.719478 11.124048 13.085627 11.529150 9.238619 44 H 5.985802 7.000219 8.945376 8.242311 6.075917 45 H 4.836397 5.447388 7.241156 6.598874 4.561285 46 H 5.816671 6.899134 8.475752 6.380808 4.040724 47 H 5.393016 7.007439 8.908444 7.556086 5.157888 48 H 6.714293 8.125847 9.936791 8.085800 5.700253 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475714 5.984667 4.538831 0.000000 45 H 4.538507 7.176815 6.087538 1.771949 0.000000 46 H 3.518034 6.435947 6.082670 4.762080 4.411340 47 H 4.911879 6.909352 6.005880 4.906868 4.853023 48 H 3.563912 5.172107 4.573718 4.424107 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319094 0.0729733 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767638037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343075538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000009 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2747. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2747. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3042 2472. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000032 0.000001945 0.000001075 2 9 0.000000417 0.000001805 0.000001275 3 9 -0.000001481 -0.000000450 -0.000000684 4 8 -0.000000572 -0.000000453 -0.000000147 5 7 0.000001426 -0.000000400 0.000000037 6 7 0.000001652 -0.000001029 -0.000000382 7 7 0.000002337 -0.000001169 -0.000000294 8 7 -0.000000424 0.000000253 0.000000113 9 7 0.000000050 -0.000003052 -0.000001966 10 6 0.000001979 -0.000001831 -0.000000583 11 6 0.000001859 -0.000000850 -0.000000085 12 6 0.000001066 0.000000211 0.000000536 13 6 -0.000000046 0.000000445 0.000000058 14 6 -0.000000629 0.000001218 0.000000800 15 6 -0.000001651 0.000001397 0.000000492 16 6 -0.000000163 0.000001012 0.000000840 17 6 0.000000272 0.000001313 0.000000874 18 6 0.000000179 0.000000587 0.000000140 19 6 -0.000000299 -0.000002573 -0.000001616 20 6 -0.000000030 -0.000000387 -0.000000384 21 6 0.000000431 -0.000000254 -0.000000002 22 6 0.000000632 -0.000001112 -0.000000486 23 6 -0.000000028 -0.000001826 -0.000001014 24 6 -0.000000584 -0.000001852 -0.000001163 25 6 -0.000000756 -0.000001009 -0.000000818 26 6 -0.000000501 0.000000573 0.000000208 27 6 -0.000000849 0.000000010 -0.000000279 28 6 -0.000001178 -0.000000007 -0.000000198 29 6 -0.000000787 0.000000755 0.000000279 30 6 -0.000000292 0.000001383 0.000000733 31 6 -0.000000059 0.000001184 0.000000869 32 1 0.000002247 -0.000002383 -0.000001003 33 1 0.000001623 0.000000045 0.000000369 34 1 -0.000000349 -0.000000276 -0.000000400 35 1 -0.000000267 0.000001812 0.000000997 36 1 0.000000372 0.000001495 0.000001083 37 1 0.000000934 0.000000177 0.000000257 38 1 0.000000899 -0.000001077 -0.000000543 39 1 -0.000001079 -0.000002219 -0.000001654 40 1 -0.000000996 -0.000000865 -0.000000830 41 1 -0.000001083 -0.000000630 -0.000000639 42 1 -0.000000988 0.000000840 0.000000313 43 1 -0.000000044 0.000001914 0.000001145 44 1 0.000001456 0.000000924 0.000000869 45 1 0.000001266 0.000000230 0.000000403 46 1 -0.000002015 0.000000738 0.000000066 47 1 -0.000002047 0.000001926 0.000000759 48 1 -0.000001931 0.000001515 0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003052 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000463 RMS 0.000000115 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 DE= -2.69D-10 DEPred=-1.39D-10 R= 1.93D+00 Trust test= 1.93D+00 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00060 0.00115 0.00237 0.00477 0.00506 Eigenvalues --- 0.00645 0.00834 0.00994 0.01081 0.01322 Eigenvalues --- 0.01636 0.01725 0.01809 0.01932 0.01951 Eigenvalues --- 0.02043 0.02074 0.02127 0.02149 0.02186 Eigenvalues --- 0.02198 0.02209 0.02255 0.02261 0.02314 Eigenvalues --- 0.02371 0.02420 0.02588 0.02689 0.02956 Eigenvalues --- 0.03019 0.03337 0.03697 0.04220 0.04328 Eigenvalues --- 0.04689 0.05043 0.05127 0.05267 0.05419 Eigenvalues --- 0.05602 0.05737 0.06099 0.06416 0.07413 Eigenvalues --- 0.08095 0.08742 0.09021 0.09465 0.10349 Eigenvalues --- 0.11819 0.12909 0.13687 0.14187 0.14551 Eigenvalues --- 0.14730 0.15040 0.15486 0.15632 0.15762 Eigenvalues --- 0.15848 0.15875 0.15951 0.16339 0.16838 Eigenvalues --- 0.17002 0.17433 0.17973 0.20034 0.20416 Eigenvalues --- 0.20741 0.21389 0.21829 0.21993 0.22310 Eigenvalues --- 0.22849 0.23229 0.23595 0.23933 0.24125 Eigenvalues --- 0.24639 0.24754 0.25338 0.27045 0.27473 Eigenvalues --- 0.28137 0.28936 0.29534 0.30364 0.31303 Eigenvalues --- 0.32026 0.32704 0.33623 0.33896 0.34379 Eigenvalues --- 0.34610 0.34697 0.34888 0.35087 0.35393 Eigenvalues --- 0.35458 0.35471 0.35575 0.35633 0.35674 Eigenvalues --- 0.35795 0.36138 0.36261 0.36629 0.36964 Eigenvalues --- 0.37757 0.38492 0.40326 0.40738 0.41045 Eigenvalues --- 0.42531 0.42849 0.43219 0.43336 0.44863 Eigenvalues --- 0.45224 0.46109 0.46502 0.46940 0.47595 Eigenvalues --- 0.48332 0.48866 0.49283 0.49720 0.50415 Eigenvalues --- 0.52025 0.52557 0.53289 0.55251 0.59887 Eigenvalues --- 0.60831 0.65169 1.26522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 147 146 145 144 143 RFO step: Lambda=-7.20728713D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.59479 0.11625 0.19661 0.13651 -0.04416 Iteration 1 RMS(Cart)= 0.00004471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00001 0.00001 1.84112 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00000 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86061 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 -0.00001 -0.00001 1.89708 A21 1.91353 0.00000 0.00000 -0.00001 -0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 -0.00001 -0.00001 1.90808 A26 1.92754 0.00000 0.00000 0.00001 0.00001 1.92755 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 -0.00001 -0.00001 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00001 0.00001 2.14641 A41 2.15192 0.00000 0.00000 -0.00001 -0.00001 2.15191 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09184 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 -0.00001 -0.00001 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00001 0.00001 3.14152 A85 3.14189 0.00000 0.00000 0.00001 0.00001 3.14190 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00001 0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00001 0.00001 -3.11309 D5 1.26448 0.00000 0.00000 0.00005 0.00004 1.26452 D6 -0.84896 0.00000 0.00000 0.00005 0.00004 -0.84892 D7 -2.94999 0.00000 0.00000 0.00003 0.00003 -2.94997 D8 0.00508 0.00000 0.00000 0.00001 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00001 0.00001 3.08668 D10 -0.00608 0.00000 0.00000 0.00001 0.00001 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00001 0.00000 -3.08131 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58260 0.00000 0.00000 0.00004 0.00004 -1.58256 D15 2.55896 0.00000 0.00000 0.00004 0.00003 2.55900 D16 0.51526 0.00000 0.00000 0.00005 0.00004 0.51531 D17 1.48600 0.00000 0.00000 0.00004 0.00004 1.48604 D18 -0.65562 0.00000 0.00000 0.00004 0.00003 -0.65559 D19 -2.69932 0.00000 0.00000 0.00005 0.00004 -2.69928 D20 -0.00262 0.00000 0.00000 -0.00002 -0.00001 -0.00263 D21 3.13199 0.00000 0.00000 0.00001 0.00001 3.13200 D22 -0.00085 0.00000 0.00000 0.00002 0.00002 -0.00084 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 -0.00001 -0.00001 0.00410 D25 3.13783 0.00000 0.00000 -0.00001 -0.00001 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 -0.00001 -0.00001 -3.13584 D28 0.01515 0.00000 0.00000 0.00001 0.00001 0.01516 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95271 0.00000 0.00000 0.00001 0.00001 0.95272 D31 3.07484 0.00000 0.00000 0.00001 0.00001 3.07486 D32 -1.09203 0.00000 0.00000 0.00002 0.00002 -1.09201 D33 3.07680 0.00000 0.00000 0.00002 0.00002 3.07682 D34 -1.08425 0.00000 0.00000 0.00002 0.00002 -1.08423 D35 1.03206 0.00000 0.00000 0.00003 0.00003 1.03209 D36 -1.11123 0.00000 0.00000 0.00001 0.00001 -1.11122 D37 1.01090 0.00000 0.00000 0.00001 0.00001 1.01091 D38 3.12721 0.00000 0.00000 0.00002 0.00002 3.12723 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04234 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00000 0.00001 0.00001 1.04003 D45 1.02372 0.00000 0.00000 0.00001 0.00001 1.02373 D46 -3.12767 0.00000 0.00000 0.00001 0.00001 -3.12766 D47 -1.06455 0.00000 0.00000 0.00001 0.00001 -1.06453 D48 -0.02878 0.00000 0.00000 -0.00001 -0.00001 -0.02879 D49 -3.13849 0.00000 0.00000 0.00001 0.00001 -3.13848 D50 2.04346 0.00000 0.00000 -0.00002 -0.00002 2.04343 D51 -1.06625 0.00000 0.00000 -0.00001 -0.00001 -1.06626 D52 -2.13103 0.00000 0.00000 -0.00002 -0.00002 -2.13105 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 -0.00001 -0.00001 1.00704 D55 3.10352 0.00000 0.00000 -0.00001 -0.00001 3.10351 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08917 D57 -1.13154 0.00000 0.00000 -0.00001 -0.00001 -1.13155 D58 0.96493 0.00000 0.00000 -0.00001 0.00000 0.96492 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08502 0.00000 0.00000 -0.00001 -0.00001 3.08501 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10171 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36970 0.00000 0.00000 -0.00005 -0.00005 2.36965 D64 -0.78749 0.00000 0.00000 -0.00004 -0.00004 -0.78752 D65 -1.76454 0.00000 0.00000 -0.00005 -0.00005 -1.76459 D66 1.36146 0.00000 0.00000 -0.00004 -0.00004 1.36142 D67 0.30967 0.00000 0.00000 -0.00005 -0.00005 0.30962 D68 -2.84752 0.00000 0.00000 -0.00004 -0.00004 -2.84756 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 -0.00001 -0.00001 3.10444 D72 -0.02644 0.00000 0.00000 -0.00001 -0.00001 -0.02645 D73 2.83197 0.00000 0.00000 0.00004 0.00003 2.83200 D74 -0.30741 0.00000 0.00000 0.00003 0.00003 -0.30738 D75 -0.32081 0.00000 0.00000 0.00003 0.00003 -0.32078 D76 2.82300 0.00000 0.00000 0.00002 0.00002 2.82302 D77 3.13259 0.00000 0.00000 -0.00001 -0.00001 3.13259 D78 -0.02753 0.00000 0.00000 -0.00001 -0.00001 -0.02754 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13622 D82 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00115 D83 0.00753 0.00000 0.00000 0.00001 0.00001 0.00754 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 -0.00001 -0.00001 -3.11604 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00001 0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 -0.00001 -0.00001 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00001 0.00002 -3.10964 D102 0.02721 0.00000 0.00000 0.00002 0.00002 0.02722 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00001 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 -0.00002 -0.00002 -0.02215 D106 3.10873 0.00000 0.00000 -0.00001 -0.00001 3.10871 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 -0.00001 3.13916 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 -0.00001 -0.00001 0.00233 D112 -3.13727 0.00000 0.00000 -0.00001 -0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00001 0.00001 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14023 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 -0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.138275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927748 6.677311 2 9 0 -2.006968 10.812335 2.835612 3 9 0 2.412165 9.469375 0.000002 4 8 0 1.072969 8.393428 4.471309 5 7 0 1.117216 11.169759 5.084386 6 7 0 2.151831 10.906605 5.914563 7 7 0 2.699497 12.551019 4.462241 8 7 0 -0.511414 7.358175 6.486237 9 7 0 3.789818 4.281788 11.978509 10 6 0 3.071499 11.759450 5.502968 11 6 0 1.463895 12.145445 4.227269 12 6 0 -0.104899 10.396160 5.145327 13 6 0 -0.064493 9.169020 4.193471 14 6 0 -1.365220 8.319462 4.372196 15 6 0 -1.373803 7.104258 3.433569 16 6 0 -1.499420 7.859329 5.800396 17 6 0 -2.209262 7.235694 8.040584 18 6 0 -0.890956 7.007104 7.765348 19 6 0 2.997859 4.744169 11.268381 20 6 0 0.109680 6.428959 8.681396 21 6 0 -0.108389 6.398415 10.064225 22 6 0 0.832837 5.843556 10.916348 23 6 0 2.017517 5.316118 10.389585 24 6 0 2.251274 5.348881 9.010494 25 6 0 1.300589 5.902577 8.167319 26 6 0 0.062493 9.652363 2.751389 27 6 0 1.188035 9.325415 1.997205 28 6 0 1.313358 9.799628 0.701638 29 6 0 0.353069 10.600220 0.105837 30 6 0 -0.775489 10.932548 0.846857 31 6 0 -0.899202 10.457729 2.141290 32 1 0 4.042625 11.816785 5.973965 33 1 0 0.794325 12.524875 3.468891 34 1 0 0.904551 7.946429 5.320451 35 1 0 -2.219810 8.957059 4.135871 36 1 0 -2.757772 7.022090 8.945810 37 1 0 -1.011559 6.825529 10.485858 38 1 0 0.658252 5.825385 11.985903 39 1 0 3.169981 4.940380 8.605375 40 1 0 1.475398 5.924254 7.098164 41 1 0 1.961317 8.705372 2.430236 42 1 0 0.485603 10.953743 -0.909395 43 1 0 -1.558797 11.555824 0.432513 44 1 0 -0.946254 11.045160 4.900742 45 1 0 -0.210260 10.061481 6.177642 46 1 0 -0.494640 6.482324 3.614696 47 1 0 -2.270420 6.502919 3.599978 48 1 0 -1.365079 7.426668 2.389996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904240 0.000000 3 F 8.727995 5.419683 0.000000 4 O 4.649158 4.244128 4.789957 0.000000 5 N 5.471853 3.865910 5.515357 2.843560 0.000000 6 N 5.993641 5.175368 6.092244 3.092407 1.352358 7 N 7.660591 5.274444 5.430531 4.464441 2.190561 8 N 2.553182 5.243564 7.421303 2.764409 4.375591 9 N 9.348856 12.642916 13.126066 8.980251 10.105240 10 C 7.268980 5.814004 5.996815 4.048276 2.083787 11 C 6.607176 3.969985 5.092186 3.780213 1.344172 12 C 4.096417 3.020903 5.802492 2.419216 1.447665 13 C 4.035572 2.884003 4.879470 1.404477 2.488599 14 C 2.848924 2.997890 5.891266 2.441324 3.846284 15 C 3.717728 3.808975 5.631760 2.953906 5.045659 16 C 1.733255 4.215187 7.178950 2.944303 4.280000 17 C 1.718009 6.318625 9.539281 4.985290 5.939817 18 C 2.539610 6.326734 8.790562 4.077939 5.343033 19 C 8.191606 11.531805 12.233028 7.951257 9.114100 20 C 3.986075 7.607061 9.482203 4.744671 6.035627 21 C 4.704307 8.679870 10.820008 6.054453 7.004758 22 C 6.078621 9.902098 11.610661 6.935275 7.903233 23 C 6.760619 10.171893 11.195925 6.737062 7.951151 24 C 6.292517 9.279608 9.909255 5.591232 7.112176 25 C 4.975497 7.966979 8.981242 4.462807 6.105842 26 C 5.265229 2.373878 3.622786 2.358835 2.976207 27 C 6.429398 3.622416 2.346922 2.646323 3.596847 28 C 7.599772 4.074799 1.344893 4.030583 4.596108 29 C 7.843593 3.614753 2.351571 4.944242 5.068949 30 C 6.923869 2.342250 3.608211 4.795892 4.647069 31 C 5.599990 1.354612 4.065355 3.685075 3.637958 32 H 8.069575 6.888813 6.622459 4.774536 3.125381 33 H 6.765403 3.343812 4.897620 4.260438 2.133172 34 H 4.126938 4.781714 5.735803 0.974277 3.238952 35 H 2.848873 2.275527 6.230817 3.357469 4.114786 36 H 2.453894 7.229397 10.618142 6.047835 6.865077 37 H 4.432344 8.683993 11.343060 6.555790 7.251201 38 H 6.777320 10.756435 12.649770 7.952104 8.740933 39 H 7.114985 9.724753 9.753898 5.780268 7.444217 40 H 4.914965 7.361356 7.989326 3.627553 5.630180 41 H 6.571659 4.511198 2.587084 2.247765 3.718901 42 H 8.877770 4.500887 2.596535 5.987669 6.030838 43 H 7.363227 2.555096 4.506537 5.765311 5.380522 44 H 4.130769 2.333256 6.146489 3.360559 2.075369 45 H 3.541980 3.867959 6.737280 2.709363 2.045894 46 H 4.208350 4.652215 5.517065 2.616009 5.170118 47 H 3.467291 4.384602 6.609561 3.938464 5.954741 48 H 4.613240 3.474671 4.914499 3.348219 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 4.473370 6.432118 0.000000 9 N 9.129219 11.227790 7.624290 0.000000 10 C 1.320055 1.359441 5.759801 9.917865 0.000000 11 C 2.203393 1.321520 5.650021 11.284004 2.088251 12 C 2.438259 3.602035 3.345541 9.962265 3.475049 13 C 3.300523 4.376048 2.955617 9.967325 4.273120 14 C 4.630535 5.868229 2.474314 10.036594 5.726835 15 C 5.748328 6.878746 3.182290 10.375226 6.761208 16 C 4.757159 6.436887 1.302953 8.885038 6.016037 17 C 6.083970 8.071749 2.305142 7.760269 7.402047 18 C 5.281104 7.384907 1.379647 6.862049 6.588186 19 C 8.206994 10.361441 6.482047 1.159860 9.080726 20 C 5.645801 7.873249 2.463316 5.387458 6.876694 21 C 6.530855 8.781856 3.726334 4.831212 7.723824 22 C 7.238236 9.493681 4.871033 3.508710 8.325509 23 C 7.162221 9.377756 5.079529 2.595297 8.155148 24 C 6.362624 8.529848 4.247539 3.509261 7.353293 25 C 5.553361 7.738626 2.868477 4.832017 6.673668 26 C 3.993010 4.275864 4.420606 11.308217 4.589675 27 C 4.332985 4.331909 5.187443 11.481893 4.665011 28 C 5.394721 4.861447 6.538507 12.796375 5.475831 29 C 6.088572 5.318797 7.208862 13.881432 6.153267 30 C 5.852479 5.269343 6.681952 13.747302 6.096101 31 C 4.873179 4.766478 5.351278 12.525974 5.363004 32 H 2.099299 2.151372 6.393817 9.638186 1.080838 33 H 3.231552 2.148746 6.124061 12.220272 3.147835 34 H 3.266698 5.016034 1.926152 8.129212 4.389544 35 H 5.106439 6.101037 3.316514 10.930725 6.141685 36 H 6.955725 8.969572 3.347921 7.718643 8.262938 37 H 6.896301 9.101491 4.065812 5.634878 8.114440 38 H 8.056720 10.295937 5.827854 3.491339 9.114018 39 H 6.623665 8.678061 4.887653 3.492274 7.492286 40 H 5.165491 7.236058 2.525472 5.645529 6.256333 41 H 4.125803 4.411683 4.937660 10.680871 4.472312 42 H 7.024595 6.025536 8.283570 14.883913 6.960920 43 H 6.651550 5.946612 7.440755 14.657056 6.869542 44 H 3.262692 3.968803 4.036922 10.875126 4.124951 45 H 2.522483 4.196080 2.737478 9.113480 3.756092 46 H 5.645127 6.910131 3.002191 9.651544 6.643115 47 H 6.656280 7.875474 3.486554 10.576374 7.732308 48 H 6.074635 6.861046 4.184809 11.331496 6.938791 11 12 13 14 15 11 C 0.000000 12 C 2.522686 0.000000 13 C 3.346075 1.553556 0.000000 14 C 4.760572 2.549278 1.563836 0.000000 15 C 5.839183 3.921333 2.560271 1.535518 0.000000 16 C 5.443047 2.968049 2.521213 1.506482 2.487525 17 C 7.220741 4.774872 4.810204 3.917146 4.684000 18 C 6.668273 4.355237 4.256198 3.668881 4.359689 19 C 10.330014 8.891788 8.888850 8.909352 9.277162 20 C 7.372338 5.318695 5.261154 4.931383 5.495129 21 C 8.340893 6.338575 6.491836 6.137527 6.787126 22 C 9.211722 7.410144 7.553872 7.333996 7.902570 23 C 9.215224 7.603533 7.587585 7.528079 7.942585 24 C 8.348204 6.779830 6.569624 6.589173 6.879290 25 C 7.384041 5.594651 5.322083 5.229802 5.568195 26 C 3.218324 2.512408 1.526219 2.538110 3.003524 27 C 3.605808 3.567751 2.533154 3.629275 3.682349 28 C 4.237404 4.702518 3.806447 4.778982 4.685008 29 C 4.539588 5.064369 4.351028 5.133828 5.126172 30 C 4.232392 4.383406 3.849074 4.427642 4.658848 31 C 3.575460 3.107884 2.562997 3.125108 3.625052 32 H 3.131903 4.461700 5.200888 6.636394 7.615721 33 H 1.080475 2.854903 3.538976 4.813013 5.838247 34 H 4.374888 2.655341 1.924541 2.488012 3.075789 35 H 4.872765 2.750066 2.166480 1.092110 2.154491 36 H 8.144683 5.732866 5.869224 4.953819 5.683918 37 H 8.579005 6.487890 6.781078 6.303474 7.067085 38 H 10.039353 8.262436 8.510244 8.263377 8.882971 39 H 8.601832 7.243086 6.914341 7.064421 7.216364 40 H 6.851671 5.129216 4.619201 4.608366 4.789532 41 H 3.912909 3.807851 2.725412 3.871174 3.833180 42 H 5.363070 6.108948 5.433883 6.185482 6.094035 43 H 4.887176 5.066484 4.698360 5.102216 5.371871 44 H 2.733680 1.090368 2.190351 2.807904 4.226832 45 H 3.309027 1.090314 2.180521 2.761920 4.198683 46 H 6.023458 4.220526 2.781787 2.169514 1.092033 47 H 6.795344 4.715391 3.510903 2.171528 1.092347 48 H 5.800476 4.242380 2.824860 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431303 0.000000 18 C 2.226555 1.365994 0.000000 19 C 7.734895 6.613659 5.702192 0.000000 20 C 3.596571 2.537510 1.474676 4.227598 0.000000 21 C 4.716934 3.034769 2.503547 3.719584 1.400251 22 C 5.972916 4.411625 3.775461 2.453549 2.420881 23 C 6.316441 5.202715 4.266764 1.435437 2.792162 24 C 5.538482 4.939350 3.764798 2.453797 2.421012 25 C 4.155869 3.756637 2.486851 3.720110 1.399863 26 C 3.866650 6.243135 5.748586 10.258942 6.749633 27 C 4.882221 7.240924 6.555016 10.498475 7.364151 28 C 6.137900 8.534795 7.909057 11.834325 8.745672 29 C 6.585758 8.991428 8.551385 12.879854 9.539333 30 C 5.874206 8.214142 7.955373 12.694186 9.079969 31 C 4.527803 6.848316 6.598250 11.451447 7.747375 32 H 6.812183 8.021433 7.119149 8.896306 7.199090 33 H 5.697763 7.609031 7.193435 11.235079 8.049792 34 H 2.452960 4.195248 3.175484 7.072078 3.772332 35 H 2.120052 4.267316 4.329120 9.790057 5.699089 36 H 3.489706 1.079780 2.208782 6.611395 2.940068 37 H 4.822894 2.753560 2.729229 4.584740 2.161141 38 H 6.859516 5.077120 4.648611 2.675374 3.403674 39 H 6.179925 5.875688 4.633379 2.675767 3.403981 40 H 3.778658 4.023027 2.686509 4.593604 2.150938 41 H 4.904128 7.143506 6.283549 9.740552 6.905622 42 H 7.650948 10.059240 9.629228 13.898506 10.611233 43 H 6.517804 8.773219 8.654902 13.585941 9.854574 44 H 3.356321 5.095667 4.951254 9.788020 6.059510 45 H 2.579481 3.930856 3.509041 8.030035 4.423388 46 H 2.771824 4.805828 4.202425 8.590555 5.102892 47 H 2.697431 4.501076 4.416722 9.468494 5.611699 48 H 3.440360 5.716490 5.412507 10.249720 6.538506 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399692 0.000000 24 C 2.789244 2.426716 1.399146 0.000000 25 C 2.414400 2.789165 2.407569 1.386119 0.000000 26 C 8.005932 9.042510 8.998177 7.904880 6.702691 27 C 8.678989 9.581264 9.337802 8.132006 7.056826 28 C 10.062189 10.964566 10.698319 9.472377 8.421612 29 C 10.818392 11.820456 11.681079 10.510598 9.378333 30 C 10.293845 11.396455 11.419669 10.343288 9.121396 31 C 8.937354 10.064402 10.147797 9.122050 7.867751 32 H 7.957378 8.391028 8.115259 7.366358 6.878038 33 H 9.046924 10.005305 10.067690 9.182971 8.135500 34 H 5.091737 5.978402 5.818364 4.709283 3.526873 35 H 6.793389 8.061478 8.385722 7.534686 6.162438 36 H 2.942626 4.261975 5.272401 5.281511 4.281314 37 H 1.084397 2.133398 3.385690 3.873406 3.401984 38 H 2.146846 1.083862 2.157587 3.408494 3.873001 39 H 3.873219 3.408603 2.157026 1.083982 2.147636 40 H 3.395692 3.872716 3.390749 2.142439 1.083568 41 H 8.239145 9.026492 8.651095 7.392557 6.419216 42 H 11.896393 12.887311 12.719927 11.529799 10.419463 43 H 11.021453 12.176235 12.282803 11.252757 9.998125 44 H 6.996843 8.149194 8.469549 7.717632 6.493457 45 H 5.341718 6.429174 6.724725 6.024351 4.851594 46 H 6.461630 7.448782 7.319160 6.159495 4.928015 47 H 6.817022 7.974600 8.117492 7.145013 5.828647 48 H 7.844129 8.946271 8.938110 7.824718 6.542637 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825210 2.428903 1.384948 0.000000 30 C 2.443017 2.785966 2.380731 1.390395 0.000000 31 C 1.394880 2.378960 2.720500 2.394067 1.384310 32 H 5.559781 5.492743 6.270187 7.037597 7.091074 33 H 3.049871 3.543644 3.918425 3.899889 3.445995 34 H 3.196772 3.609145 4.993485 5.876983 5.634934 35 H 2.758468 4.040172 4.998716 5.055775 4.099540 36 H 7.296785 8.316117 9.604956 10.031225 9.209460 37 H 8.304613 9.118381 10.487205 11.129032 10.480156 38 H 10.013837 10.597403 11.981586 12.807347 12.337628 39 H 8.131938 8.174628 9.461944 10.592966 10.567280 40 H 5.898267 6.137610 7.480663 8.486278 8.320357 41 H 2.146035 1.081635 2.145996 3.402902 3.867494 42 H 3.908190 3.404877 2.147694 1.083162 2.162227 43 H 3.410122 3.868859 3.377267 2.162205 1.083386 44 H 2.752666 3.992898 4.928455 4.987718 4.059042 45 H 3.461355 4.469125 5.690044 6.121634 5.430977 46 H 3.332393 3.678429 4.770667 5.476109 5.248266 47 H 4.010185 4.743024 5.666756 5.989957 5.425505 48 H 2.668761 3.205919 3.956705 4.270930 3.875576 31 32 33 34 35 31 C 0.000000 32 H 6.399850 0.000000 33 H 2.983899 4.162720 0.000000 34 H 4.434773 5.025359 4.939898 0.000000 35 H 2.823892 7.125637 4.717964 3.490879 0.000000 36 H 7.845979 8.835516 8.537838 5.235479 5.212391 37 H 9.101501 8.415140 9.218546 5.622218 6.806293 38 H 10.990936 9.137518 10.837028 6.999124 8.928248 39 H 9.422514 7.414227 9.463180 4.995921 8.072176 40 H 7.124726 6.525059 7.563312 2.752331 5.623847 41 H 3.367019 5.154681 4.126654 3.169556 4.522650 42 H 3.386797 7.796017 4.661883 6.930399 6.063062 43 H 2.135603 7.883636 3.961797 6.556504 4.572240 44 H 2.821677 5.161019 2.696177 3.633699 2.562643 45 H 4.113853 4.605388 3.796687 2.539887 3.070320 46 H 4.258924 7.389817 6.180220 2.647819 3.061397 47 H 4.432666 8.586473 6.758240 3.888984 2.512479 48 H 3.076724 7.833340 5.640812 3.742852 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336588 0.000000 38 H 4.726890 2.457375 0.000000 39 H 6.291873 4.957347 4.303485 0.000000 40 H 4.747501 4.298107 4.956560 2.472105 0.000000 41 H 8.219242 8.790043 10.064942 7.332692 5.455299 42 H 11.095154 12.212102 13.878709 11.571398 9.507705 43 H 9.719491 11.124069 13.085643 11.529142 9.238605 44 H 5.985755 7.000220 8.945389 8.242332 6.075915 45 H 4.836369 5.447402 7.241182 6.598908 4.561300 46 H 5.816691 6.899121 8.475721 6.380746 4.040674 47 H 5.393049 7.007436 8.908418 7.556023 5.157840 48 H 6.714312 8.125844 9.936770 8.085748 5.700211 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950473 2.518490 0.000000 44 H 4.475709 5.984669 4.538839 0.000000 45 H 4.538483 7.176799 6.087538 1.771944 0.000000 46 H 3.518041 6.435981 6.082690 4.762073 4.411341 47 H 4.911893 6.909409 6.005921 4.906869 4.853038 48 H 3.563933 5.172162 4.573751 4.424110 4.756271 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774637 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319100 0.0729731 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4773386975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4348823831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000030 0.000015 -0.000013 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3647 3575. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000195 0.000001359 0.000001396 2 9 -0.000000274 0.000002162 0.000002137 3 9 -0.000002034 -0.000000684 -0.000000475 4 8 -0.000001339 -0.000003104 0.000001193 5 7 0.000001797 0.000000024 -0.000000271 6 7 0.000001221 -0.000001052 0.000002018 7 7 0.000002064 0.000000235 0.000001542 8 7 0.000000771 0.000000569 0.000001332 9 7 -0.000000777 -0.000002321 -0.000001849 10 6 0.000001662 -0.000003269 -0.000003652 11 6 0.000003540 -0.000000858 -0.000000712 12 6 -0.000001137 -0.000001028 0.000001932 13 6 0.000000299 0.000003537 0.000000599 14 6 -0.000001226 0.000000779 0.000000354 15 6 -0.000000676 0.000002204 0.000000794 16 6 0.000000484 0.000002258 -0.000002552 17 6 0.000000415 0.000001239 0.000001051 18 6 -0.000001450 -0.000000067 0.000001514 19 6 0.000000526 -0.000003228 -0.000003288 20 6 -0.000000431 -0.000000802 0.000000238 21 6 0.000000772 0.000000268 -0.000000509 22 6 0.000001642 -0.000001986 -0.000001411 23 6 -0.000001373 -0.000001335 0.000000067 24 6 0.000000688 -0.000001547 0.000000396 25 6 -0.000001252 -0.000001531 -0.000000507 26 6 0.000000059 -0.000001319 0.000002335 27 6 0.000000342 -0.000000721 -0.000001054 28 6 -0.000001333 0.000000267 0.000000081 29 6 -0.000000397 0.000000538 0.000000279 30 6 -0.000000110 0.000001323 -0.000000457 31 6 -0.000000788 0.000001443 0.000000052 32 1 0.000001883 -0.000002130 -0.000001129 33 1 0.000001015 0.000000056 -0.000000418 34 1 0.000000640 0.000000847 -0.000002168 35 1 -0.000000549 0.000002942 0.000000996 36 1 0.000000663 0.000001852 0.000000675 37 1 0.000000833 0.000000131 -0.000000007 38 1 0.000001096 -0.000001149 -0.000000746 39 1 -0.000001264 -0.000002170 -0.000001489 40 1 -0.000000943 -0.000000948 -0.000001143 41 1 -0.000001161 0.000000009 -0.000001000 42 1 -0.000001334 0.000000952 0.000000733 43 1 0.000000042 0.000001976 0.000001208 44 1 0.000002239 0.000001423 0.000000207 45 1 0.000001357 -0.000000554 0.000000236 46 1 -0.000001988 0.000000208 -0.000000036 47 1 -0.000002344 0.000001753 0.000000834 48 1 -0.000002065 0.000001446 0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003652 RMS 0.000001423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002349 RMS 0.000000548 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 DE= 3.97D-10 DEPred=-2.14D-11 R=-1.85D+01 Trust test=-1.85D+01 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00192 0.00214 0.00346 0.00425 0.00467 Eigenvalues --- 0.00648 0.00790 0.00927 0.01183 0.01467 Eigenvalues --- 0.01559 0.01615 0.01785 0.01910 0.01940 Eigenvalues --- 0.02010 0.02070 0.02086 0.02164 0.02184 Eigenvalues --- 0.02214 0.02222 0.02231 0.02265 0.02273 Eigenvalues --- 0.02313 0.02392 0.02608 0.02652 0.02719 Eigenvalues --- 0.02777 0.03275 0.03515 0.04155 0.04641 Eigenvalues --- 0.04789 0.05095 0.05176 0.05353 0.05594 Eigenvalues --- 0.05610 0.05855 0.06099 0.06425 0.06629 Eigenvalues --- 0.07491 0.08158 0.08467 0.09061 0.10401 Eigenvalues --- 0.11922 0.12981 0.13693 0.13787 0.14261 Eigenvalues --- 0.14671 0.15163 0.15263 0.15399 0.15683 Eigenvalues --- 0.15831 0.15849 0.15911 0.16144 0.16579 Eigenvalues --- 0.17060 0.17537 0.17919 0.19440 0.19735 Eigenvalues --- 0.20842 0.21255 0.21516 0.22016 0.22386 Eigenvalues --- 0.22721 0.22964 0.23246 0.23594 0.23842 Eigenvalues --- 0.24273 0.24586 0.24869 0.26126 0.26760 Eigenvalues --- 0.27919 0.28355 0.29110 0.29325 0.31147 Eigenvalues --- 0.31571 0.32526 0.33372 0.33942 0.34197 Eigenvalues --- 0.34399 0.34629 0.34881 0.35011 0.35306 Eigenvalues --- 0.35425 0.35476 0.35556 0.35568 0.35630 Eigenvalues --- 0.35824 0.36056 0.36233 0.36369 0.36881 Eigenvalues --- 0.37849 0.38464 0.38801 0.39336 0.40736 Eigenvalues --- 0.41324 0.42203 0.43182 0.43643 0.44048 Eigenvalues --- 0.45010 0.45848 0.46201 0.46531 0.47332 Eigenvalues --- 0.48407 0.48563 0.49238 0.49525 0.50087 Eigenvalues --- 0.51201 0.52584 0.53443 0.54659 0.59691 Eigenvalues --- 0.61207 0.64590 1.26516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 148 147 146 145 144 RFO step: Lambda=-1.76229738D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04820 0.20807 0.08518 0.37190 0.28667 Iteration 1 RMS(Cart)= 0.00003553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84112 0.00000 -0.00001 0.00000 -0.00001 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 0.00000 -0.00001 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86061 0.00000 0.00000 0.00000 0.00001 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 -0.00001 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00001 0.00000 0.00001 1.89709 A21 1.91353 0.00000 0.00001 0.00000 0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90808 0.00000 0.00001 0.00000 0.00001 1.90809 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00001 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14641 0.00000 -0.00001 0.00000 -0.00001 2.14640 A41 2.15191 0.00000 0.00001 0.00000 0.00001 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 -0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00001 0.00000 0.00001 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14152 0.00000 -0.00001 0.00000 -0.00001 3.14151 A85 3.14190 0.00000 -0.00001 0.00000 -0.00001 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 -0.00001 0.00000 -0.00001 3.12761 D3 0.00807 0.00000 0.00000 0.00000 -0.00001 0.00807 D4 -3.11309 0.00000 -0.00001 0.00000 -0.00001 -3.11310 D5 1.26452 0.00000 -0.00005 0.00000 -0.00004 1.26448 D6 -0.84892 0.00000 -0.00004 0.00000 -0.00004 -0.84896 D7 -2.94997 0.00000 -0.00003 0.00000 -0.00003 -2.94999 D8 0.00508 0.00000 -0.00001 0.00000 0.00000 0.00508 D9 3.08668 0.00000 -0.00001 0.00000 -0.00001 3.08667 D10 -0.00608 0.00000 -0.00001 0.00000 -0.00001 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08131 0.00000 -0.00001 0.00000 0.00000 -3.08131 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58256 0.00000 -0.00004 0.00000 -0.00004 -1.58260 D15 2.55900 0.00000 -0.00004 0.00000 -0.00003 2.55896 D16 0.51531 0.00000 -0.00005 0.00001 -0.00004 0.51526 D17 1.48604 0.00000 -0.00004 0.00000 -0.00005 1.48600 D18 -0.65559 0.00000 -0.00004 0.00000 -0.00004 -0.65563 D19 -2.69928 0.00000 -0.00005 0.00000 -0.00005 -2.69933 D20 -0.00263 0.00000 0.00001 0.00000 0.00001 -0.00262 D21 3.13200 0.00000 -0.00001 0.00000 -0.00001 3.13199 D22 -0.00084 0.00000 -0.00002 0.00000 -0.00002 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00410 0.00000 0.00001 0.00000 0.00001 0.00412 D25 3.13782 0.00000 0.00001 0.00000 0.00001 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00001 0.00000 0.00001 -3.13583 D28 0.01516 0.00000 -0.00001 0.00000 -0.00001 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 -0.00001 -3.13630 D30 0.95272 0.00000 -0.00001 0.00000 -0.00001 0.95271 D31 3.07486 0.00000 -0.00001 0.00000 -0.00001 3.07485 D32 -1.09201 0.00000 -0.00002 0.00000 -0.00002 -1.09203 D33 3.07682 0.00000 -0.00002 0.00000 -0.00002 3.07681 D34 -1.08423 0.00000 -0.00002 0.00000 -0.00002 -1.08425 D35 1.03209 0.00000 -0.00003 0.00000 -0.00003 1.03206 D36 -1.11122 0.00000 -0.00001 0.00000 -0.00001 -1.11123 D37 1.01091 0.00000 -0.00001 0.00000 -0.00001 1.01090 D38 3.12723 0.00000 -0.00002 0.00000 -0.00002 3.12721 D39 -1.04234 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 -0.00001 0.00000 -0.00001 1.04002 D45 1.02373 0.00000 0.00000 0.00000 -0.00001 1.02373 D46 -3.12766 0.00000 -0.00001 0.00000 -0.00001 -3.12767 D47 -1.06453 0.00000 -0.00001 0.00000 -0.00001 -1.06454 D48 -0.02879 0.00000 0.00001 0.00000 0.00000 -0.02879 D49 -3.13848 0.00000 -0.00001 0.00000 -0.00001 -3.13849 D50 2.04343 0.00000 0.00002 0.00000 0.00002 2.04345 D51 -1.06626 0.00000 0.00001 0.00000 0.00001 -1.06625 D52 -2.13105 0.00000 0.00002 0.00000 0.00001 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00704 0.00000 0.00001 0.00000 0.00001 1.00705 D55 3.10351 0.00000 0.00000 0.00000 0.00001 3.10352 D56 -1.08917 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13155 0.00000 0.00001 0.00000 0.00001 -1.13154 D58 0.96492 0.00000 0.00000 0.00000 0.00001 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08501 0.00000 0.00001 0.00000 0.00001 3.08502 D61 -1.10171 0.00000 0.00000 0.00000 0.00001 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36965 0.00000 0.00005 -0.00001 0.00004 2.36969 D64 -0.78752 0.00000 0.00004 -0.00001 0.00003 -0.78750 D65 -1.76459 0.00000 0.00005 -0.00001 0.00004 -1.76455 D66 1.36142 0.00000 0.00004 -0.00001 0.00003 1.36145 D67 0.30962 0.00000 0.00005 -0.00001 0.00005 0.30966 D68 -2.84756 0.00000 0.00004 -0.00001 0.00003 -2.84752 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00001 3.13764 D71 3.10444 0.00000 0.00001 0.00000 0.00001 3.10445 D72 -0.02645 0.00000 0.00001 0.00000 0.00001 -0.02644 D73 2.83200 0.00000 -0.00004 0.00001 -0.00003 2.83197 D74 -0.30738 0.00000 -0.00003 0.00000 -0.00002 -0.30740 D75 -0.32078 0.00000 -0.00003 0.00000 -0.00003 -0.32081 D76 2.82302 0.00000 -0.00003 0.00000 -0.00002 2.82300 D77 3.13259 0.00000 0.00001 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00001 0.00000 0.00001 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13622 0.00000 -0.00001 0.00000 -0.00001 -3.13624 D82 -0.00115 0.00000 -0.00001 0.00000 -0.00001 -0.00116 D83 0.00754 0.00000 -0.00001 0.00000 -0.00001 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11604 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 -0.00001 -0.00001 -0.00001 3.13797 D90 0.00040 0.00000 0.00000 0.00000 -0.00001 0.00040 D91 0.00603 0.00000 0.00000 0.00000 -0.00001 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00317 0.00000 0.00000 0.00000 0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 -0.00001 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10964 0.00000 -0.00001 0.00000 -0.00001 -3.10966 D102 0.02722 0.00000 -0.00002 0.00000 -0.00002 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 -0.00001 0.00000 0.00000 3.13863 D105 -0.02215 0.00000 0.00002 0.00000 0.00002 -0.02214 D106 3.10871 0.00000 0.00001 0.00000 0.00001 3.10872 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 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00001 0.00000 0.00001 0.00233 D112 -3.13727 0.00000 0.00001 0.00000 0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 -0.00001 0.00000 -0.00001 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 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 0.000001 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.748738D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927699 6.677276 2 9 0 -2.006961 10.812360 2.835641 3 9 0 2.412107 9.469348 -0.000047 4 8 0 1.072979 8.393429 4.471292 5 7 0 1.117236 11.169751 5.084408 6 7 0 2.151825 10.906608 5.914622 7 7 0 2.699546 12.550984 4.462276 8 7 0 -0.511399 7.358191 6.486240 9 7 0 3.789830 4.281861 11.978538 10 6 0 3.071514 11.759430 5.503024 11 6 0 1.463949 12.145411 4.227274 12 6 0 -0.104886 10.396160 5.145334 13 6 0 -0.064481 9.169030 4.193467 14 6 0 -1.365210 8.319476 4.372190 15 6 0 -1.373804 7.104280 3.433554 16 6 0 -1.499404 7.859329 5.800385 17 6 0 -2.209273 7.235649 8.040555 18 6 0 -0.890958 7.007090 7.765339 19 6 0 2.997867 4.744212 11.268396 20 6 0 0.109676 6.428950 8.681394 21 6 0 -0.108400 6.398411 10.064220 22 6 0 0.832826 5.843560 10.916350 23 6 0 2.017515 5.316137 10.389597 24 6 0 2.251282 5.348900 9.010508 25 6 0 1.300592 5.902576 8.167325 26 6 0 0.062492 9.652371 2.751387 27 6 0 1.188019 9.325413 1.997182 28 6 0 1.313317 9.799616 0.701609 29 6 0 0.353023 10.600209 0.105821 30 6 0 -0.775520 10.932549 0.846860 31 6 0 -0.899211 10.457739 2.141299 32 1 0 4.042626 11.816772 5.974050 33 1 0 0.794404 12.524825 3.468866 34 1 0 0.904585 7.946449 5.320446 35 1 0 -2.219796 8.957085 4.135879 36 1 0 -2.757791 7.022025 8.945771 37 1 0 -1.011578 6.825518 10.485845 38 1 0 0.658237 5.825390 11.985904 39 1 0 3.169997 4.940411 8.605397 40 1 0 1.475405 5.924250 7.098170 41 1 0 1.961309 8.705373 2.430200 42 1 0 0.485538 10.953729 -0.909414 43 1 0 -1.558830 11.555830 0.432527 44 1 0 -0.946229 11.045172 4.900743 45 1 0 -0.210257 10.061468 6.177643 46 1 0 -0.494649 6.482333 3.614675 47 1 0 -2.270429 6.502950 3.599960 48 1 0 -1.365080 7.426696 2.389983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904236 0.000000 3 F 8.727975 5.419683 0.000000 4 O 4.649166 4.244127 4.789962 0.000000 5 N 5.471878 3.865914 5.515410 2.843561 0.000000 6 N 5.993651 5.175375 6.092354 3.092440 1.352358 7 N 7.660618 5.274463 5.430601 4.464422 2.190561 8 N 2.553183 5.243554 7.421306 2.764414 4.375566 9 N 9.348855 12.642894 13.126105 8.980257 10.105187 10 C 7.268995 5.814016 5.996923 4.048281 2.083785 11 C 6.607209 3.969998 5.092206 3.780182 1.344173 12 C 4.096443 3.020893 5.802514 2.419221 1.447666 13 C 4.035581 2.883999 4.879471 1.404479 2.488598 14 C 2.848917 2.997882 5.891246 2.441323 3.846279 15 C 3.717695 3.808969 5.631722 2.953905 5.045657 16 C 1.733257 4.215176 7.178933 2.944300 4.279991 17 C 1.718008 6.318617 9.539279 4.985306 5.939834 18 C 2.539608 6.326726 8.790573 4.077957 5.343031 19 C 8.191605 11.531785 12.233063 7.951264 9.114057 20 C 3.986074 7.607053 9.482226 4.744691 6.035618 21 C 4.704309 8.679853 10.820032 6.054470 7.004742 22 C 6.078622 9.902082 11.610693 6.935293 7.903211 23 C 6.760618 10.171879 11.195962 6.737077 7.951121 24 C 6.292515 9.279602 9.909292 5.591247 7.112147 25 C 4.975494 7.966978 8.981274 4.462826 6.105827 26 C 5.265225 2.373880 3.622785 2.358833 2.976226 27 C 6.429391 3.622419 2.346919 2.646327 3.596883 28 C 7.599755 4.074800 1.344893 4.030587 4.596156 29 C 7.843571 3.614754 2.351570 4.944244 5.068997 30 C 6.923851 2.342252 3.608209 4.795893 4.647108 31 C 5.599980 1.354613 4.065354 3.685075 3.637982 32 H 8.069585 6.888828 6.622599 4.774553 3.125380 33 H 6.765444 3.343823 4.897577 4.260387 2.133173 34 H 4.126962 4.781715 5.735807 0.974274 3.238921 35 H 2.848867 2.275514 6.230796 3.357466 4.114777 36 H 2.453893 7.229389 10.618139 6.047852 6.865099 37 H 4.432345 8.683969 11.343076 6.555805 7.251188 38 H 6.777324 10.756415 12.649803 7.952121 8.740911 39 H 7.114983 9.724750 9.753939 5.780280 7.444183 40 H 4.914958 7.361362 7.989356 3.627572 5.630169 41 H 6.571662 4.511203 2.587078 2.247776 3.718931 42 H 8.877744 4.500886 2.596537 5.987672 6.030888 43 H 7.363207 2.555098 4.506536 5.765312 5.380556 44 H 4.130813 2.333237 6.146493 3.360561 2.075366 45 H 3.542001 3.867941 6.737303 2.709370 2.045896 46 H 4.208316 4.652216 5.517037 2.616016 5.170124 47 H 3.467242 4.384588 6.609516 3.938464 5.954737 48 H 4.613212 3.474671 4.914449 3.348216 5.237584 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473340 6.432084 0.000000 9 N 9.129152 11.227703 7.624284 0.000000 10 C 1.320055 1.359439 5.759764 9.917777 0.000000 11 C 2.203395 1.321520 5.649991 11.283937 2.088249 12 C 2.438259 3.602037 3.345525 9.962236 3.475049 13 C 3.300540 4.376039 2.955618 9.967320 4.273123 14 C 4.630538 5.868221 2.474322 10.036598 5.726831 15 C 5.748344 6.878738 3.182311 10.375255 6.761212 16 C 4.757145 6.436873 1.302955 8.885035 6.016020 17 C 6.083971 8.071764 2.305144 7.760271 7.402051 18 C 5.281091 7.384897 1.379650 6.862047 6.588170 19 C 8.206936 10.361368 6.482040 1.159860 9.080651 20 C 5.645779 7.873226 2.463315 5.387456 6.876666 21 C 6.530821 8.781828 3.726330 4.831210 7.723787 22 C 7.238197 9.493643 4.871029 3.508706 8.325463 23 C 7.162178 9.377702 5.079526 2.595296 8.155092 24 C 6.362588 8.529793 4.247539 3.509259 7.353239 25 C 5.553342 7.738591 2.868479 4.832015 6.673635 26 C 3.993054 4.275881 4.420604 11.308216 4.589708 27 C 4.333064 4.331942 5.187449 11.481912 4.665075 28 C 5.394815 4.861509 6.538509 12.796400 5.475921 29 C 6.088657 5.318872 7.208859 13.881447 6.153356 30 C 5.852541 5.269407 6.681946 13.747303 6.096169 31 C 4.873220 4.766515 5.351272 12.525967 5.363045 32 H 2.099299 2.151369 6.393780 9.638084 1.080838 33 H 3.231555 2.148748 6.124033 12.220211 3.147835 34 H 3.266679 5.015983 1.926170 8.129209 4.389503 35 H 5.106431 6.101031 3.316517 10.930720 6.141676 36 H 6.955730 8.969596 3.347922 7.718648 8.262948 37 H 6.896266 9.101472 4.065804 5.634877 8.114409 38 H 8.056677 10.295899 5.827850 3.491333 9.113971 39 H 6.623628 8.677995 4.887654 3.492272 7.492225 40 H 5.165484 7.236026 2.525477 5.645529 6.256307 41 H 4.125886 4.411695 4.937676 10.680904 4.472368 42 H 7.024685 6.025621 8.283566 14.883933 6.961020 43 H 6.651602 5.946677 7.440747 14.657051 6.869605 44 H 3.262682 3.968804 4.036918 10.875101 4.124945 45 H 2.522473 4.196085 2.737449 9.113448 3.756089 46 H 5.645157 6.910126 3.002214 9.651582 6.643127 47 H 6.656289 7.875465 3.486579 10.576414 7.732308 48 H 6.074659 6.861043 4.184827 11.331525 6.938802 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346055 1.553554 0.000000 14 C 4.760559 2.549271 1.563834 0.000000 15 C 5.839164 3.921328 2.560271 1.535516 0.000000 16 C 5.443035 2.968043 2.521210 1.506481 2.487521 17 C 7.220764 4.774891 4.810216 3.917146 4.683986 18 C 6.668271 4.355242 4.256209 3.668888 4.359695 19 C 10.329959 8.891765 8.888847 8.909355 9.277186 20 C 7.372324 5.318695 5.261165 4.931391 5.495143 21 C 8.340878 6.338569 6.491841 6.137530 6.787137 22 C 9.211698 7.410135 7.553877 7.334000 7.902586 23 C 9.215185 7.603520 7.587589 7.528085 7.942608 24 C 8.348161 6.779818 6.569630 6.589183 6.879319 25 C 7.384015 5.594648 5.322094 5.229814 5.568219 26 C 3.218319 2.512413 1.526217 2.538099 3.003509 27 C 3.605807 3.567767 2.533157 3.629263 3.682327 28 C 4.237424 4.702537 3.806447 4.778962 4.684974 29 C 4.539624 5.064386 4.351027 5.133806 5.126135 30 C 4.232429 4.383417 3.849073 4.427622 4.658818 31 C 3.575480 3.107889 2.562995 3.125092 3.625031 32 H 3.131901 4.461699 5.200898 6.636393 7.615734 33 H 1.080477 2.854905 3.538940 4.812992 5.838209 34 H 4.374836 2.655330 1.924545 2.488032 3.075819 35 H 4.872756 2.750051 2.166476 1.092111 2.154495 36 H 8.144715 5.732889 5.869236 4.953817 5.683899 37 H 8.578998 6.487884 6.781081 6.303471 7.067087 38 H 10.039332 8.262427 8.510248 8.263380 8.882986 39 H 8.601778 7.243072 6.914347 7.064434 7.216399 40 H 6.851644 5.129217 4.619215 4.608381 4.789559 41 H 3.912890 3.807871 2.725421 3.871172 3.833171 42 H 5.363111 6.108965 5.433881 6.185458 6.093996 43 H 4.887218 5.066491 4.698357 5.102197 5.371843 44 H 2.733687 1.090367 2.190348 2.807905 4.226830 45 H 3.309037 1.090314 2.180516 2.761905 4.198670 46 H 6.023441 4.220530 2.781795 2.169516 1.092033 47 H 6.795327 4.715383 3.510902 2.171526 1.092348 48 H 5.800458 4.242377 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734891 6.613661 5.702191 0.000000 20 C 3.596572 2.537511 1.474676 4.227596 0.000000 21 C 4.716934 3.034774 2.503546 3.719584 1.400250 22 C 5.972916 4.411629 3.775461 2.453550 2.420880 23 C 6.316440 5.202716 4.266763 1.435436 2.792161 24 C 5.538483 4.939350 3.764799 2.453792 2.421013 25 C 4.155871 3.756634 2.486852 3.720107 1.399863 26 C 3.866640 6.243138 5.748591 10.258943 6.749641 27 C 4.882212 7.240930 6.555029 10.498494 7.364171 28 C 6.137884 8.534793 7.909065 11.834348 8.745691 29 C 6.585739 8.991420 8.551387 12.879868 9.539343 30 C 5.874189 8.214133 7.955370 12.694187 9.079973 31 C 4.527790 6.848311 6.598248 11.451442 7.747376 32 H 6.812165 8.021431 7.119129 8.896219 7.199057 33 H 5.697753 7.609061 7.193437 11.235029 8.049783 34 H 2.452976 4.195276 3.175512 7.072077 3.772354 35 H 2.120050 4.267312 4.329119 9.790052 5.699089 36 H 3.489709 1.079779 2.208780 6.611401 2.940068 37 H 4.822891 2.753566 2.729225 4.584743 2.161139 38 H 6.859517 5.077127 4.648612 2.675375 3.403673 39 H 6.179926 5.875688 4.633381 2.675759 3.403981 40 H 3.778659 4.023022 2.686509 4.593600 2.150938 41 H 4.904128 7.143524 6.283574 9.740583 6.905655 42 H 7.650928 10.059228 9.629228 13.898523 10.611243 43 H 6.517787 8.773205 8.654896 13.585937 9.854573 44 H 3.356330 5.095701 4.951270 9.788003 6.059518 45 H 2.579465 3.930873 3.509039 8.030008 4.423382 46 H 2.771819 4.805813 4.202433 8.590587 5.102911 47 H 2.697427 4.501052 4.416727 9.468527 5.611714 48 H 3.440357 5.716478 5.412514 10.249743 6.538520 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005936 9.042516 8.998183 7.904889 6.702704 27 C 8.679007 9.581285 9.337826 8.132031 7.056851 28 C 10.062205 10.964588 10.698345 9.472405 8.421638 29 C 10.818398 11.820468 11.681096 10.510618 9.378352 30 C 10.293843 11.396457 11.419674 10.343299 9.121408 31 C 8.937350 10.064399 10.147797 9.122055 7.867759 32 H 7.957333 8.390971 8.115194 7.366299 6.878002 33 H 9.046918 10.005289 10.067656 9.182930 8.135474 34 H 5.091754 5.978415 5.818372 4.709291 3.526891 35 H 6.793382 8.061472 8.385720 7.534690 6.162444 36 H 2.942635 4.261983 5.272404 5.281511 4.281310 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390748 2.142440 1.083569 41 H 8.239178 9.026528 8.651132 7.392595 6.419254 42 H 11.896400 12.887324 12.719946 11.529823 10.419483 43 H 11.021444 12.176230 12.282803 11.252764 9.998133 44 H 6.996846 8.149192 8.469542 7.717627 6.493462 45 H 5.341708 6.429161 6.724707 6.024334 4.851585 46 H 6.461646 7.448804 7.319191 6.159532 4.928045 47 H 6.817034 7.974619 8.117521 7.145049 5.828675 48 H 7.844140 8.946287 8.938133 7.824747 6.542662 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559825 5.492825 6.270301 7.037706 7.091153 33 H 3.049830 3.543590 3.918386 3.899876 3.446001 34 H 3.196772 3.609149 4.993490 5.876987 5.634937 35 H 2.758456 4.040160 4.998696 5.055751 4.099517 36 H 7.296788 8.316123 9.604954 10.031215 9.209449 37 H 8.304612 9.118394 10.487214 11.129031 10.480147 38 H 10.013841 10.597424 11.981607 12.807358 12.337627 39 H 8.131949 8.174655 9.461976 10.592991 10.567295 40 H 5.898283 6.137637 7.480690 8.486300 8.320373 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752661 3.992900 4.928456 4.987717 4.059038 45 H 3.461356 4.469140 5.690061 6.121646 5.430982 46 H 3.332389 3.678418 4.770646 5.476085 5.248249 47 H 4.010168 4.743000 5.666717 5.989911 5.425464 48 H 2.668746 3.205890 3.956661 4.270885 3.875541 31 32 33 34 35 31 C 0.000000 32 H 6.399898 0.000000 33 H 2.983892 4.162719 0.000000 34 H 4.434775 5.025325 4.939840 0.000000 35 H 2.823873 7.125630 4.717953 3.490894 0.000000 36 H 7.845973 8.835519 8.537880 5.235508 5.212385 37 H 9.101490 8.415098 9.218551 5.622234 6.806280 38 H 10.990931 9.137458 10.837016 6.999137 8.928241 39 H 9.422523 7.414163 9.463125 4.995925 8.072183 40 H 7.124739 6.525035 7.563281 2.752350 5.623857 41 H 3.367021 5.154761 4.126587 3.169567 4.522648 42 H 3.386795 7.796139 4.661875 6.930402 6.063035 43 H 2.135603 7.883709 3.961819 6.556507 4.572217 44 H 2.821669 5.161010 2.696192 3.633696 2.562634 45 H 4.113851 4.605382 3.796702 2.539875 3.070295 46 H 4.258916 7.389841 6.180181 2.647857 3.061402 47 H 4.432639 8.586481 6.758207 3.889019 2.512479 48 H 3.076703 7.833363 5.640769 3.742877 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726902 2.457380 0.000000 39 H 6.291872 4.957346 4.303482 0.000000 40 H 4.747493 4.298105 4.956559 2.472107 0.000000 41 H 8.219260 8.790070 10.064978 7.332730 5.455336 42 H 11.095140 12.212101 13.878721 11.571427 9.507728 43 H 9.719476 11.124052 13.085635 11.529153 9.238618 44 H 5.985793 7.000223 8.945387 8.242323 6.075923 45 H 4.836391 5.447393 7.241169 6.598889 4.561294 46 H 5.816671 6.899128 8.475742 6.380788 4.040707 47 H 5.393019 7.007436 8.908436 7.556067 5.157871 48 H 6.714294 8.125845 9.936785 8.085784 5.700239 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475715 5.984667 4.538832 0.000000 45 H 4.538505 7.176813 6.087539 1.771949 0.000000 46 H 3.518042 6.435956 6.082673 4.762078 4.411337 47 H 4.911885 6.909358 6.005880 4.906864 4.853021 48 H 3.563916 5.172114 4.573721 4.424106 4.756260 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319096 0.0729732 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4764155470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4339592949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000019 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3646 3540. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2932 913. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000116 0.000002125 0.000001066 2 9 0.000000420 0.000001834 0.000001247 3 9 -0.000001542 -0.000000523 -0.000000757 4 8 -0.000000532 -0.000000406 -0.000000399 5 7 0.000001707 -0.000000542 -0.000000228 6 7 0.000002007 -0.000001402 -0.000000434 7 7 0.000001999 -0.000001362 -0.000000553 8 7 -0.000000759 0.000000335 0.000000335 9 7 -0.000000153 -0.000003114 -0.000001921 10 6 0.000001610 -0.000001882 -0.000000372 11 6 0.000002057 -0.000000342 0.000000161 12 6 0.000000829 0.000000248 0.000000743 13 6 0.000000552 0.000000693 0.000000578 14 6 -0.000000625 0.000001135 0.000001137 15 6 -0.000001593 0.000001343 0.000000445 16 6 -0.000000379 0.000000832 0.000000874 17 6 0.000000214 0.000001185 0.000000815 18 6 0.000000537 0.000000494 -0.000000313 19 6 -0.000000233 -0.000002410 -0.000001897 20 6 -0.000000193 -0.000000282 -0.000000319 21 6 0.000000461 -0.000000564 0.000000118 22 6 0.000000636 -0.000001049 -0.000000607 23 6 0.000000091 -0.000001798 -0.000000738 24 6 -0.000000670 -0.000001739 -0.000001133 25 6 -0.000000391 -0.000001031 -0.000000853 26 6 -0.000000259 0.000000548 0.000000072 27 6 -0.000000917 0.000000014 -0.000000157 28 6 -0.000001016 -0.000000138 -0.000000021 29 6 -0.000000806 0.000000836 0.000000104 30 6 -0.000000434 0.000001374 0.000000979 31 6 -0.000000053 0.000001336 0.000000771 32 1 0.000002199 -0.000002407 -0.000001085 33 1 0.000001640 0.000000011 0.000000361 34 1 -0.000000682 -0.000000063 -0.000000650 35 1 -0.000000339 0.000001831 0.000000972 36 1 0.000000293 0.000001546 0.000001096 37 1 0.000000931 0.000000191 0.000000358 38 1 0.000000867 -0.000001076 -0.000000576 39 1 -0.000001074 -0.000002246 -0.000001696 40 1 -0.000000969 -0.000000940 -0.000000763 41 1 -0.000001062 -0.000000573 -0.000000581 42 1 -0.000001005 0.000000816 0.000000263 43 1 -0.000000074 0.000001871 0.000001127 44 1 0.000001383 0.000000911 0.000000812 45 1 0.000001294 0.000000314 0.000000334 46 1 -0.000002075 0.000000755 0.000000025 47 1 -0.000002051 0.000001854 0.000000725 48 1 -0.000001956 0.000001459 0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003114 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 0.000000622 RMS 0.000000113 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 DE= -2.05D-10 DEPred=-2.75D-10 R= 7.44D-01 Trust test= 7.44D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00108 0.00229 0.00465 0.00674 0.00713 Eigenvalues --- 0.00765 0.00953 0.01085 0.01132 0.01532 Eigenvalues --- 0.01625 0.01789 0.01846 0.01937 0.02015 Eigenvalues --- 0.02054 0.02108 0.02117 0.02183 0.02199 Eigenvalues --- 0.02216 0.02264 0.02273 0.02289 0.02314 Eigenvalues --- 0.02397 0.02524 0.02633 0.02743 0.03000 Eigenvalues --- 0.03219 0.03370 0.03722 0.04121 0.04668 Eigenvalues --- 0.04843 0.05138 0.05360 0.05510 0.05604 Eigenvalues --- 0.05786 0.05824 0.06878 0.07332 0.08081 Eigenvalues --- 0.08343 0.08919 0.09151 0.10025 0.10951 Eigenvalues --- 0.12747 0.13247 0.13838 0.14484 0.14666 Eigenvalues --- 0.14879 0.15177 0.15528 0.15600 0.15821 Eigenvalues --- 0.15861 0.15956 0.16008 0.16570 0.17082 Eigenvalues --- 0.17442 0.17609 0.18738 0.20107 0.20323 Eigenvalues --- 0.21104 0.21532 0.22071 0.22180 0.22707 Eigenvalues --- 0.22929 0.23318 0.23999 0.24179 0.24437 Eigenvalues --- 0.24692 0.24900 0.26173 0.26871 0.27750 Eigenvalues --- 0.28196 0.29008 0.29436 0.31123 0.31529 Eigenvalues --- 0.32290 0.32761 0.33402 0.33842 0.34266 Eigenvalues --- 0.34426 0.34647 0.35068 0.35100 0.35334 Eigenvalues --- 0.35405 0.35504 0.35582 0.35607 0.35704 Eigenvalues --- 0.35926 0.36125 0.36289 0.36413 0.36655 Eigenvalues --- 0.37871 0.38392 0.39593 0.39984 0.41750 Eigenvalues --- 0.42670 0.43230 0.43368 0.44354 0.44603 Eigenvalues --- 0.45253 0.45982 0.46578 0.46990 0.47240 Eigenvalues --- 0.48422 0.48751 0.49554 0.50415 0.50635 Eigenvalues --- 0.52038 0.53205 0.53616 0.55933 0.60055 Eigenvalues --- 0.61178 0.66236 1.26393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 149 148 147 146 145 RFO step: Lambda=-6.77887752D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.64254 0.09263 -0.03322 -0.00529 0.30335 Iteration 1 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12761 0.00000 0.00000 0.00001 0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26448 0.00000 0.00000 0.00001 0.00001 1.26449 D6 -0.84896 0.00000 0.00000 0.00001 0.00001 -0.84895 D7 -2.94999 0.00000 0.00000 0.00001 0.00001 -2.94998 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 -0.00001 0.00000 -3.14015 D12 -3.08131 0.00000 0.00000 0.00000 0.00000 -3.08131 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58260 0.00000 0.00000 0.00001 0.00001 -1.58259 D15 2.55896 0.00000 0.00000 0.00001 0.00001 2.55897 D16 0.51526 0.00000 0.00000 0.00001 0.00001 0.51527 D17 1.48600 0.00000 0.00000 0.00001 0.00001 1.48601 D18 -0.65563 0.00000 0.00000 0.00001 0.00001 -0.65562 D19 -2.69933 0.00000 0.00000 0.00001 0.00001 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00001 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13583 0.00000 0.00000 -0.00001 -0.00001 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95271 0.00000 0.00000 0.00000 0.00000 0.95272 D31 3.07485 0.00000 0.00000 0.00000 0.00000 3.07485 D32 -1.09203 0.00000 0.00000 0.00000 0.00000 -1.09202 D33 3.07681 0.00000 0.00000 0.00000 0.00000 3.07681 D34 -1.08425 0.00000 0.00000 0.00000 0.00000 -1.08424 D35 1.03206 0.00000 0.00000 0.00000 0.00000 1.03207 D36 -1.11123 0.00000 0.00000 0.00000 0.00000 -1.11123 D37 1.01090 0.00000 0.00000 0.00000 0.00000 1.01091 D38 3.12721 0.00000 0.00000 0.00000 0.00000 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00000 0.00000 0.00000 1.04002 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 -0.00001 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00001 0.00001 1.00706 D55 3.10352 0.00000 0.00000 0.00001 0.00001 3.10352 D56 -1.08916 0.00000 0.00000 0.00001 0.00001 -1.08916 D57 -1.13154 0.00000 0.00000 0.00001 0.00001 -1.13153 D58 0.96493 0.00000 0.00000 0.00001 0.00001 0.96494 D59 3.05543 0.00000 0.00000 0.00001 0.00001 3.05544 D60 3.08502 0.00000 0.00000 0.00001 0.00001 3.08502 D61 -1.10170 0.00000 0.00000 0.00001 0.00001 -1.10169 D62 0.98880 0.00000 0.00000 0.00001 0.00001 0.98881 D63 2.36969 0.00000 0.00000 -0.00003 -0.00003 2.36966 D64 -0.78750 0.00000 0.00000 -0.00002 -0.00002 -0.78751 D65 -1.76455 0.00000 0.00000 -0.00003 -0.00003 -1.76458 D66 1.36145 0.00000 0.00000 -0.00002 -0.00002 1.36143 D67 0.30966 0.00000 0.00000 -0.00003 -0.00003 0.30964 D68 -2.84752 0.00000 0.00000 -0.00002 -0.00002 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 0.00000 0.00001 0.00001 2.83198 D74 -0.30740 0.00000 0.00000 0.00001 0.00001 -0.30739 D75 -0.32081 0.00000 0.00000 0.00001 0.00001 -0.32080 D76 2.82300 0.00000 0.00000 0.00001 0.00001 2.82301 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13796 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13506 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.251271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927736 6.677289 2 9 0 -2.006965 10.812348 2.835634 3 9 0 2.412119 9.469354 -0.000037 4 8 0 1.072984 8.393437 4.471298 5 7 0 1.117227 11.169761 5.084405 6 7 0 2.151824 10.906617 5.914609 7 7 0 2.699525 12.551004 4.462268 8 7 0 -0.511400 7.358183 6.486239 9 7 0 3.789821 4.281831 11.978530 10 6 0 3.071505 11.759447 5.503009 11 6 0 1.463928 12.145427 4.227274 12 6 0 -0.104891 10.396164 5.145335 13 6 0 -0.064480 9.169032 4.193470 14 6 0 -1.365205 8.319473 4.372189 15 6 0 -1.373789 7.104275 3.433557 16 6 0 -1.499402 7.859332 5.800386 17 6 0 -2.209266 7.235682 8.040567 18 6 0 -0.890957 7.007098 7.765344 19 6 0 2.997860 4.744186 11.268389 20 6 0 0.109675 6.428948 8.681396 21 6 0 -0.108396 6.398410 10.064224 22 6 0 0.832827 5.843551 10.916350 23 6 0 2.017510 5.316117 10.389593 24 6 0 2.251273 5.348878 9.010504 25 6 0 1.300585 5.902563 8.167323 26 6 0 0.062496 9.652371 2.751389 27 6 0 1.188027 9.325419 1.997188 28 6 0 1.313325 9.799618 0.701615 29 6 0 0.353026 10.600201 0.105820 30 6 0 -0.775521 10.932536 0.846854 31 6 0 -0.899211 10.457732 2.141295 32 1 0 4.042621 11.816789 5.974026 33 1 0 0.794376 12.524841 3.468871 34 1 0 0.904585 7.946449 5.320448 35 1 0 -2.219794 8.957077 4.135874 36 1 0 -2.757782 7.022075 8.945788 37 1 0 -1.011568 6.825527 10.485852 38 1 0 0.658242 5.825382 11.985904 39 1 0 3.169983 4.940381 8.605390 40 1 0 1.475396 5.924234 7.098168 41 1 0 1.961321 8.705387 2.430211 42 1 0 0.485541 10.953717 -0.909416 43 1 0 -1.558835 11.555809 0.432518 44 1 0 -0.946237 11.045171 4.900743 45 1 0 -0.210260 10.061472 6.177645 46 1 0 -0.494635 6.482329 3.614686 47 1 0 -2.270414 6.502944 3.599957 48 1 0 -1.365056 7.426688 2.389985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904220 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649161 4.244127 4.789961 0.000000 5 N 5.471852 3.865914 5.515404 2.843560 0.000000 6 N 5.993631 5.175374 6.092333 3.092429 1.352358 7 N 7.660591 5.274458 5.430593 4.464425 2.190560 8 N 2.553182 5.243557 7.421306 2.764418 4.375579 9 N 9.348856 12.642900 13.126101 8.980258 10.105211 10 C 7.268973 5.814013 5.996902 4.048276 2.083785 11 C 6.607180 3.969995 5.092209 3.780188 1.344173 12 C 4.096416 3.020896 5.802513 2.419221 1.447666 13 C 4.035570 2.883999 4.879471 1.404479 2.488596 14 C 2.848919 2.997880 5.891245 2.441323 3.846279 15 C 3.717716 3.808967 5.631720 2.953903 5.045655 16 C 1.733256 4.215173 7.178933 2.944302 4.279990 17 C 1.718008 6.318607 9.539277 4.985302 5.939817 18 C 2.539608 6.326725 8.790572 4.077957 5.343033 19 C 8.191606 11.531792 12.233059 7.951265 9.114079 20 C 3.986075 7.607055 9.482225 4.744691 6.035628 21 C 4.704310 8.679857 10.820029 6.054469 7.004750 22 C 6.078623 9.902087 11.610690 6.935293 7.903226 23 C 6.760619 10.171885 11.195959 6.737079 7.951142 24 C 6.292517 9.279608 9.909291 5.591251 7.112172 25 C 4.975495 7.966981 8.981274 4.462830 6.105848 26 C 5.265217 2.373881 3.622785 2.358833 2.976222 27 C 6.429387 3.622419 2.346919 2.646327 3.596876 28 C 7.599751 4.074799 1.344893 4.030586 4.596150 29 C 7.843565 3.614754 2.351570 4.944244 5.068995 30 C 6.923841 2.342252 3.608209 4.795893 4.647107 31 C 5.599970 1.354614 4.065353 3.685075 3.637981 32 H 8.069566 6.888824 6.622569 4.774545 3.125380 33 H 6.765412 3.343820 4.897593 4.260397 2.133173 34 H 4.126956 4.781715 5.735805 0.974274 3.238930 35 H 2.848865 2.275511 6.230795 3.357467 4.114777 36 H 2.453893 7.229376 10.618137 6.047847 6.865076 37 H 4.432347 8.683974 11.343074 6.555803 7.251191 38 H 6.777325 10.756422 12.649799 7.952120 8.740923 39 H 7.114985 9.724756 9.753939 5.780287 7.444213 40 H 4.914961 7.361365 7.989359 3.627581 5.630193 41 H 6.571662 4.511203 2.587078 2.247776 3.718922 42 H 8.877737 4.500885 2.596536 5.987671 6.030886 43 H 7.363194 2.555097 4.506536 5.765311 5.380557 44 H 4.130781 2.333244 6.146495 3.360561 2.075365 45 H 3.541973 3.867945 6.737301 2.709368 2.045898 46 H 4.208333 4.652218 5.517043 2.616017 5.170124 47 H 3.467275 4.384582 6.609513 3.938465 5.954736 48 H 4.613232 3.474672 4.914442 3.348209 5.237578 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473356 6.432099 0.000000 9 N 9.129182 11.227741 7.624284 0.000000 10 C 1.320056 1.359439 5.759781 9.917816 0.000000 11 C 2.203395 1.321520 5.650005 11.283966 2.088250 12 C 2.438259 3.602036 3.345535 9.962249 3.475049 13 C 3.300534 4.376038 2.955622 9.967323 4.273119 14 C 4.630537 5.868220 2.474322 10.036597 5.726829 15 C 5.748337 6.878735 3.182303 10.375241 6.761206 16 C 4.757147 6.436874 1.302955 8.885036 6.016022 17 C 6.083960 8.071747 2.305144 7.760272 7.402040 18 C 5.281097 7.384902 1.379650 6.862047 6.588178 19 C 8.206966 10.361404 6.482040 1.159860 9.080689 20 C 5.645795 7.873241 2.463316 5.387456 6.876685 21 C 6.530836 8.781842 3.726332 4.831209 7.723805 22 C 7.238218 9.493665 4.871031 3.508705 8.325489 23 C 7.162207 9.377735 5.079527 2.595295 8.155127 24 C 6.362619 8.529830 4.247539 3.509259 7.353278 25 C 5.553367 7.738620 2.868478 4.832015 6.673666 26 C 3.993043 4.275875 4.420606 11.308218 4.589697 27 C 4.333045 4.331933 5.187451 11.481911 4.665058 28 C 5.394797 4.861501 6.538510 12.796399 5.475903 29 C 6.088645 5.318865 7.208860 13.881448 6.153343 30 C 5.852534 5.269402 6.681947 13.747306 6.096160 31 C 4.873214 4.766509 5.351274 12.525971 5.363037 32 H 2.099299 2.151370 6.393797 9.638131 1.080838 33 H 3.231555 2.148747 6.124044 12.220237 3.147834 34 H 3.266685 5.015996 1.926173 8.129211 4.389513 35 H 5.106432 6.101028 3.316517 10.930721 6.141676 36 H 6.955713 8.969571 3.347922 7.718651 8.262930 37 H 6.896275 9.101476 4.065808 5.634874 8.114418 38 H 8.056697 10.295918 5.827852 3.491332 9.113994 39 H 6.623664 8.678040 4.887653 3.492272 7.492271 40 H 5.165512 7.236059 2.525476 5.645528 6.256342 41 H 4.125862 4.411686 4.937679 10.680901 4.472346 42 H 7.024673 6.025615 8.283566 14.883933 6.961006 43 H 6.651598 5.946673 7.440747 14.657055 6.869599 44 H 3.262684 3.968800 4.036925 10.875113 4.124945 45 H 2.522478 4.196085 2.737461 9.113461 3.756092 46 H 5.645150 6.910128 3.002202 9.651561 6.643124 47 H 6.656286 7.875462 3.486572 10.576402 7.732304 48 H 6.074646 6.861034 4.184820 11.331508 6.938789 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346058 1.553554 0.000000 14 C 4.760559 2.549273 1.563834 0.000000 15 C 5.839165 3.921329 2.560270 1.535516 0.000000 16 C 5.443034 2.968041 2.521209 1.506481 2.487523 17 C 7.220745 4.774873 4.810208 3.917147 4.683997 18 C 6.668272 4.355240 4.256208 3.668889 4.359696 19 C 10.329986 8.891777 8.888851 8.909354 9.277172 20 C 7.372336 5.318700 5.261166 4.931391 5.495138 21 C 8.340886 6.338573 6.491843 6.137533 6.787135 22 C 9.211714 7.410143 7.553880 7.334002 7.902580 23 C 9.215210 7.603532 7.587593 7.528084 7.942597 24 C 8.348191 6.779833 6.569635 6.589182 6.879305 25 C 7.384038 5.594660 5.322099 5.229812 5.568207 26 C 3.218319 2.512413 1.526217 2.538098 3.003509 27 C 3.605808 3.567766 2.533157 3.629263 3.682328 28 C 4.237426 4.702537 3.806447 4.778961 4.684973 29 C 4.539626 5.064388 4.351027 5.133804 5.126132 30 C 4.232431 4.383420 3.849073 4.427619 4.658813 31 C 3.575479 3.107891 2.562995 3.125090 3.625029 32 H 3.131901 4.461699 5.200892 6.636391 7.615726 33 H 1.080476 2.854904 3.538945 4.812993 5.838213 34 H 4.374850 2.655336 1.924545 2.488029 3.075809 35 H 4.872754 2.750054 2.166476 1.092111 2.154495 36 H 8.144688 5.732866 5.869227 4.953818 5.683914 37 H 8.578999 6.487884 6.781081 6.303476 7.067091 38 H 10.039345 8.262434 8.510250 8.263382 8.882981 39 H 8.601815 7.243090 6.914353 7.064431 7.216381 40 H 6.851672 5.129232 4.619222 4.608378 4.789544 41 H 3.912891 3.807868 2.725422 3.871174 3.833174 42 H 5.363115 6.108967 5.433881 6.185455 6.093991 43 H 4.887220 5.066495 4.698357 5.102193 5.371837 44 H 2.733682 1.090367 2.190349 2.807906 4.226831 45 H 3.309036 1.090314 2.180516 2.761907 4.198671 46 H 6.023447 4.220531 2.781798 2.169516 1.092033 47 H 6.795326 4.715383 3.510901 2.171525 1.092347 48 H 5.800455 4.242376 2.824858 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226560 1.365993 0.000000 19 C 7.734892 6.613663 5.702191 0.000000 20 C 3.596574 2.537512 1.474677 4.227596 0.000000 21 C 4.716937 3.034775 2.503547 3.719583 1.400250 22 C 5.972918 4.411630 3.775461 2.453549 2.420880 23 C 6.316441 5.202718 4.266764 1.435435 2.792161 24 C 5.538484 4.939353 3.764801 2.453790 2.421013 25 C 4.155871 3.756637 2.486853 3.720106 1.399864 26 C 3.866639 6.243132 5.748590 10.258944 6.749642 27 C 4.882213 7.240927 6.555029 10.498492 7.364171 28 C 6.137884 8.534790 7.909065 11.834347 8.745690 29 C 6.585737 8.991415 8.551386 12.879868 9.539343 30 C 5.874187 8.214126 7.955369 12.694190 9.079973 31 C 4.527787 6.848303 6.598247 11.451445 7.747378 32 H 6.812169 8.021423 7.119139 8.896264 7.199079 33 H 5.697750 7.609039 7.193436 11.235052 8.049791 34 H 2.452975 4.195272 3.175511 7.072078 3.772355 35 H 2.120050 4.267311 4.329120 9.790053 5.699090 36 H 3.489709 1.079779 2.208780 6.611404 2.940071 37 H 4.822896 2.753566 2.729227 4.584741 2.161139 38 H 6.859520 5.077128 4.648612 2.675374 3.403674 39 H 6.179926 5.875691 4.633382 2.675758 3.403982 40 H 3.778659 4.023026 2.686511 4.593599 2.150939 41 H 4.904131 7.143523 6.283576 9.740581 6.905655 42 H 7.650925 10.059223 9.629227 13.898523 10.611243 43 H 6.517782 8.773196 8.654893 13.585940 9.854573 44 H 3.356326 5.095679 4.951266 9.788014 6.059521 45 H 2.579464 3.930852 3.509037 8.030021 4.423388 46 H 2.771818 4.805821 4.202429 8.590566 5.102900 47 H 2.697431 4.501074 4.416733 9.468516 5.611713 48 H 3.440359 5.716490 5.412515 10.249727 6.538514 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414399 2.789163 2.407567 1.386120 0.000000 26 C 8.005936 9.042517 8.998185 7.904892 6.702706 27 C 8.679006 9.581285 9.337826 8.132033 7.056853 28 C 10.062204 10.964587 10.698344 9.472406 8.421639 29 C 10.818399 11.820469 11.681097 10.510620 9.378353 30 C 10.293845 11.396460 11.419678 10.343302 9.121410 31 C 8.937352 10.064403 10.147801 9.122059 7.867762 32 H 7.957354 8.391002 8.115235 7.366343 6.878037 33 H 9.046923 10.005302 10.067678 9.182957 8.135494 34 H 5.091755 5.978416 5.818374 4.709295 3.526895 35 H 6.793387 8.061476 8.385722 7.534690 6.162443 36 H 2.942635 4.261984 5.272407 5.281516 4.281315 37 H 1.084397 2.133400 3.385689 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.872999 39 H 3.873218 3.408600 2.157024 1.083982 2.147637 40 H 3.395692 3.872714 3.390747 2.142440 1.083568 41 H 8.239176 9.026526 8.651131 7.392596 6.419256 42 H 11.896400 12.887325 12.719947 11.529824 10.419484 43 H 11.021447 12.176234 12.282806 11.252767 9.998134 44 H 6.996849 8.149199 8.469553 7.717640 6.493472 45 H 5.341713 6.429169 6.724720 6.024349 4.851598 46 H 6.461637 7.448791 7.319172 6.159511 4.928027 47 H 6.817037 7.974617 8.117512 7.145036 5.828664 48 H 7.844137 8.946279 8.938120 7.824730 6.542648 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384947 0.000000 30 C 2.443020 2.785967 2.380730 1.390394 0.000000 31 C 1.394883 2.378962 2.720498 2.394066 1.384311 32 H 5.559811 5.492802 6.270275 7.037687 7.091141 33 H 3.049838 3.543602 3.918400 3.899890 3.446010 34 H 3.196771 3.609148 4.993488 5.876985 5.634936 35 H 2.758456 4.040160 4.998694 5.055749 4.099514 36 H 7.296780 8.316119 9.604949 10.031208 9.209440 37 H 8.304612 9.118393 10.487214 11.129032 10.480149 38 H 10.013842 10.597423 11.981606 12.807359 12.337631 39 H 8.131953 8.174658 9.461978 10.592993 10.567299 40 H 5.898287 6.137641 7.480693 8.486302 8.320375 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162223 43 H 3.410125 3.868861 3.377266 2.162205 1.083386 44 H 2.752664 3.992902 4.928459 4.987722 4.059045 45 H 3.461356 4.469138 5.690060 6.121648 5.430985 46 H 3.332393 3.678425 4.770651 5.476088 5.248251 47 H 4.010165 4.742999 5.666713 5.989903 5.425455 48 H 2.668742 3.205885 3.956655 4.270878 3.875536 31 32 33 34 35 31 C 0.000000 32 H 6.399888 0.000000 33 H 2.983897 4.162719 0.000000 34 H 4.434775 5.025333 4.939854 0.000000 35 H 2.823871 7.125629 4.717950 3.490892 0.000000 36 H 7.845963 8.835504 8.537850 5.235503 5.212383 37 H 9.101493 8.415111 9.218549 5.622234 6.806287 38 H 10.990935 9.137487 10.837026 6.999137 8.928246 39 H 9.422527 7.414213 9.463158 4.995931 8.072182 40 H 7.124742 6.525071 7.563306 2.752357 5.623856 41 H 3.367021 5.154732 4.126598 3.169566 4.522650 42 H 3.386795 7.796120 4.661889 6.930401 6.063032 43 H 2.135602 7.883700 3.961826 6.556506 4.572212 44 H 2.821675 5.161011 2.696185 3.633700 2.562637 45 H 4.113854 4.605387 3.796700 2.539880 3.070300 46 H 4.258919 7.389834 6.180191 2.647845 3.061403 47 H 4.432633 8.586476 6.758207 3.889012 2.512477 48 H 3.076700 7.833346 5.640772 3.742864 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726902 2.457378 0.000000 39 H 6.291878 4.957346 4.303481 0.000000 40 H 4.747499 4.298106 4.956559 2.472106 0.000000 41 H 8.219259 8.790068 10.064975 7.332732 5.455343 42 H 11.095134 12.212101 13.878722 11.571429 9.507729 43 H 9.719464 11.124055 13.085639 11.529156 9.238620 44 H 5.985765 7.000222 8.945393 8.242338 6.075935 45 H 4.836365 5.447393 7.241176 6.598906 4.561309 46 H 5.816683 6.899125 8.475730 6.380764 4.040685 47 H 5.393045 7.007447 8.908436 7.556050 5.157856 48 H 6.714309 8.125849 9.936779 8.085763 5.700221 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475715 5.984672 4.538839 0.000000 45 H 4.538501 7.176814 6.087543 1.771949 0.000000 46 H 3.518052 6.435958 6.082674 4.762081 4.411337 47 H 4.911888 6.909349 6.005869 4.906864 4.853023 48 H 3.563913 5.172107 4.573715 4.424109 4.756260 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729730 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765976215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341413539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000022 0.000007 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3520 3341. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3646 3621. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000345 0.000001782 0.000000770 2 9 0.000000593 0.000001815 0.000001164 3 9 -0.000001493 -0.000000444 -0.000000806 4 8 -0.000000983 -0.000000702 -0.000000144 5 7 0.000001484 -0.000000855 0.000000262 6 7 0.000001990 -0.000000687 -0.000000488 7 7 0.000002540 -0.000001170 -0.000000381 8 7 -0.000000736 0.000000324 0.000000553 9 7 -0.000000201 -0.000003008 -0.000002030 10 6 0.000001378 -0.000002278 -0.000000514 11 6 0.000002355 -0.000000575 -0.000000037 12 6 0.000001005 -0.000000080 0.000000664 13 6 0.000000978 0.000000903 0.000000450 14 6 -0.000000856 0.000001256 0.000001499 15 6 -0.000001558 0.000001138 0.000000470 16 6 0.000000283 0.000000948 0.000001340 17 6 0.000000406 0.000001053 0.000000770 18 6 0.000000968 0.000000773 -0.000000864 19 6 0.000000287 -0.000002927 -0.000001226 20 6 -0.000000314 -0.000000450 -0.000000345 21 6 0.000000450 -0.000000480 -0.000000211 22 6 0.000000798 -0.000001058 -0.000000497 23 6 -0.000000334 -0.000001340 -0.000000679 24 6 -0.000000599 -0.000001643 -0.000001561 25 6 -0.000000815 -0.000000992 -0.000000841 26 6 -0.000000617 0.000000995 -0.000000161 27 6 -0.000001083 0.000000066 -0.000000024 28 6 -0.000000746 -0.000000565 -0.000000088 29 6 -0.000000945 0.000001059 -0.000000009 30 6 -0.000000569 0.000001533 0.000001078 31 6 0.000000060 0.000001002 0.000001206 32 1 0.000002110 -0.000002312 -0.000001071 33 1 0.000001359 0.000000094 0.000000261 34 1 -0.000000551 0.000000101 -0.000000778 35 1 -0.000000244 0.000001806 0.000000804 36 1 0.000000173 0.000001434 0.000001221 37 1 0.000000776 0.000000166 0.000000294 38 1 0.000000872 -0.000001126 -0.000000596 39 1 -0.000001105 -0.000002223 -0.000001705 40 1 -0.000000999 -0.000000823 -0.000000862 41 1 -0.000001053 -0.000000717 -0.000000600 42 1 -0.000000980 0.000000821 0.000000149 43 1 0.000000016 0.000001935 0.000001084 44 1 0.000001177 0.000000973 0.000000712 45 1 0.000001374 0.000000381 0.000000328 46 1 -0.000002125 0.000000813 0.000000058 47 1 -0.000002126 0.000001771 0.000000721 48 1 -0.000002055 0.000001515 0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003008 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 0.000001046 RMS 0.000000203 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 DE= 1.06D-10 DEPred=-1.25D-11 R=-8.43D+00 Trust test=-8.43D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00077 0.00252 0.00421 0.00456 0.00733 Eigenvalues --- 0.00851 0.00914 0.00991 0.01457 0.01508 Eigenvalues --- 0.01641 0.01766 0.01790 0.01953 0.01959 Eigenvalues --- 0.02056 0.02093 0.02123 0.02151 0.02180 Eigenvalues --- 0.02193 0.02244 0.02272 0.02292 0.02311 Eigenvalues --- 0.02379 0.02454 0.02610 0.02711 0.02815 Eigenvalues --- 0.02966 0.03243 0.03665 0.04362 0.04679 Eigenvalues --- 0.04933 0.05127 0.05340 0.05543 0.05615 Eigenvalues --- 0.05811 0.06086 0.06190 0.06839 0.06999 Eigenvalues --- 0.08051 0.08317 0.08890 0.09140 0.11005 Eigenvalues --- 0.11623 0.13046 0.13892 0.14375 0.14609 Eigenvalues --- 0.14839 0.15260 0.15441 0.15583 0.15807 Eigenvalues --- 0.15860 0.15940 0.16015 0.16662 0.17087 Eigenvalues --- 0.17598 0.17771 0.18298 0.20211 0.20240 Eigenvalues --- 0.20881 0.21439 0.21690 0.22209 0.22699 Eigenvalues --- 0.22764 0.23236 0.23422 0.23944 0.24196 Eigenvalues --- 0.24558 0.24876 0.25583 0.25866 0.27086 Eigenvalues --- 0.28376 0.28845 0.29434 0.29993 0.31082 Eigenvalues --- 0.32113 0.32692 0.33450 0.33906 0.34064 Eigenvalues --- 0.34373 0.34598 0.34918 0.34998 0.35313 Eigenvalues --- 0.35374 0.35465 0.35554 0.35602 0.35652 Eigenvalues --- 0.35875 0.36254 0.36393 0.36773 0.37280 Eigenvalues --- 0.38161 0.38475 0.38985 0.39513 0.40519 Eigenvalues --- 0.41415 0.42433 0.43381 0.43830 0.44658 Eigenvalues --- 0.45493 0.46273 0.46377 0.46928 0.47417 Eigenvalues --- 0.48232 0.48439 0.49387 0.50101 0.50491 Eigenvalues --- 0.51227 0.52477 0.53743 0.54655 0.59922 Eigenvalues --- 0.60927 0.64188 1.26174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 150 149 148 147 146 RFO step: Lambda=-2.47498199D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.18663 0.53797 0.03947 0.00441 0.23152 Iteration 1 RMS(Cart)= 0.00002565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 -0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00001 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00001 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00001 0.00001 3.14189 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 -0.00001 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26449 0.00000 -0.00001 0.00000 -0.00001 1.26448 D6 -0.84895 0.00000 -0.00001 0.00000 -0.00001 -0.84895 D7 -2.94998 0.00000 -0.00001 0.00000 -0.00001 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00001 0.00001 3.08668 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14015 0.00000 0.00000 0.00000 0.00001 -3.14014 D12 -3.08131 0.00000 0.00000 -0.00001 -0.00001 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58259 0.00000 -0.00001 -0.00001 -0.00002 -1.58261 D15 2.55897 0.00000 -0.00001 -0.00001 -0.00002 2.55895 D16 0.51527 0.00000 -0.00001 -0.00001 -0.00002 0.51525 D17 1.48601 0.00000 -0.00001 0.00000 -0.00001 1.48600 D18 -0.65562 0.00000 -0.00001 0.00000 -0.00001 -0.65563 D19 -2.69932 0.00000 -0.00001 0.00000 -0.00001 -2.69933 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 -0.00001 -0.00001 3.13782 D26 -0.00852 0.00000 0.00000 0.00000 -0.00001 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00001 0.01516 D29 -3.13630 0.00000 0.00000 0.00000 0.00001 -3.13629 D30 0.95272 0.00000 0.00000 0.00000 -0.00001 0.95271 D31 3.07485 0.00000 0.00000 -0.00001 -0.00001 3.07484 D32 -1.09202 0.00000 0.00000 -0.00001 -0.00001 -1.09203 D33 3.07681 0.00000 0.00000 -0.00001 -0.00001 3.07680 D34 -1.08424 0.00000 0.00000 -0.00001 -0.00001 -1.08425 D35 1.03207 0.00000 0.00000 -0.00001 -0.00001 1.03206 D36 -1.11123 0.00000 0.00000 0.00000 0.00000 -1.11123 D37 1.01091 0.00000 0.00000 -0.00001 -0.00001 1.01090 D38 3.12722 0.00000 0.00000 -0.00001 -0.00001 3.12721 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00001 0.00001 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00000 0.00000 0.00001 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00001 -1.06454 D48 -0.02879 0.00000 0.00000 -0.00001 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 -0.00001 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00001 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 0.00000 -0.00002 -0.00002 1.00704 D55 3.10352 0.00000 0.00000 -0.00002 -0.00002 3.10351 D56 -1.08916 0.00000 0.00000 -0.00002 -0.00002 -1.08918 D57 -1.13153 0.00000 0.00000 -0.00002 -0.00002 -1.13155 D58 0.96494 0.00000 0.00000 -0.00002 -0.00002 0.96492 D59 3.05544 0.00000 0.00000 -0.00002 -0.00002 3.05542 D60 3.08502 0.00000 0.00000 -0.00002 -0.00002 3.08500 D61 -1.10169 0.00000 0.00000 -0.00002 -0.00002 -1.10172 D62 0.98881 0.00000 0.00000 -0.00002 -0.00002 0.98879 D63 2.36966 0.00000 0.00003 -0.00001 0.00002 2.36968 D64 -0.78751 0.00000 0.00001 0.00000 0.00001 -0.78750 D65 -1.76458 0.00000 0.00003 -0.00001 0.00002 -1.76456 D66 1.36143 0.00000 0.00001 -0.00001 0.00001 1.36144 D67 0.30964 0.00000 0.00002 -0.00001 0.00002 0.30965 D68 -2.84754 0.00000 0.00001 -0.00001 0.00001 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 -0.00001 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83198 0.00000 -0.00001 -0.00004 -0.00004 2.83194 D74 -0.30739 0.00000 -0.00001 -0.00003 -0.00003 -0.30743 D75 -0.32080 0.00000 -0.00001 -0.00003 -0.00004 -0.32084 D76 2.82301 0.00000 -0.00001 -0.00003 -0.00004 2.82297 D77 3.13259 0.00000 0.00000 0.00001 0.00001 3.13260 D78 -0.02753 0.00000 0.00000 0.00001 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13623 0.00000 0.00000 -0.00001 -0.00001 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00001 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13506 0.00000 0.00000 -0.00001 -0.00001 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00334 D101 -3.10966 0.00000 0.00000 -0.00001 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 -0.00001 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 -0.00001 0.00001 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00001 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.521756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927701 6.677272 2 9 0 -2.006966 10.812352 2.835642 3 9 0 2.412109 9.469367 -0.000048 4 8 0 1.072978 8.393431 4.471290 5 7 0 1.117236 11.169745 5.084412 6 7 0 2.151813 10.906604 5.914639 7 7 0 2.699551 12.550977 4.462295 8 7 0 -0.511402 7.358180 6.486232 9 7 0 3.789831 4.281875 11.978545 10 6 0 3.071505 11.759426 5.503052 11 6 0 1.463957 12.145404 4.227279 12 6 0 -0.104889 10.396159 5.145333 13 6 0 -0.064481 9.169033 4.193466 14 6 0 -1.365209 8.319473 4.372186 15 6 0 -1.373796 7.104277 3.433550 16 6 0 -1.499404 7.859324 5.800380 17 6 0 -2.209273 7.235647 8.040550 18 6 0 -0.890959 7.007083 7.765332 19 6 0 2.997872 4.744223 11.268396 20 6 0 0.109673 6.428942 8.681389 21 6 0 -0.108384 6.398440 10.064220 22 6 0 0.832846 5.843597 10.916351 23 6 0 2.017519 5.316140 10.389595 24 6 0 2.251266 5.348864 9.010502 25 6 0 1.300575 5.902536 8.167317 26 6 0 0.062493 9.652376 2.751386 27 6 0 1.188023 9.325426 1.997182 28 6 0 1.313318 9.799627 0.701609 29 6 0 0.353018 10.600214 0.105820 30 6 0 -0.775526 10.932550 0.846859 31 6 0 -0.899213 10.457740 2.141299 32 1 0 4.042610 11.816770 5.974089 33 1 0 0.794418 12.524817 3.468864 34 1 0 0.904580 7.946449 5.320441 35 1 0 -2.219798 8.957078 4.135869 36 1 0 -2.757792 7.022027 8.945767 37 1 0 -1.011547 6.825576 10.485847 38 1 0 0.658271 5.825460 11.985907 39 1 0 3.169968 4.940351 8.605387 40 1 0 1.475376 5.924187 7.098160 41 1 0 1.961318 8.705392 2.430201 42 1 0 0.485530 10.953732 -0.909416 43 1 0 -1.558840 11.555825 0.432526 44 1 0 -0.946231 11.045172 4.900738 45 1 0 -0.210264 10.061469 6.177642 46 1 0 -0.494634 6.482339 3.614663 47 1 0 -2.270413 6.502937 3.599963 48 1 0 -1.365086 7.426695 2.389980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904225 0.000000 3 F 8.727978 5.419684 0.000000 4 O 4.649163 4.244123 4.789966 0.000000 5 N 5.471870 3.865919 5.515407 2.843554 0.000000 6 N 5.993635 5.175379 6.092367 3.092439 1.352358 7 N 7.660610 5.274478 5.430603 4.464416 2.190560 8 N 2.553183 5.243550 7.421311 2.764416 4.375567 9 N 9.348857 12.642889 13.126114 8.980259 10.105176 10 C 7.268979 5.814025 5.996940 4.048279 2.083783 11 C 6.607205 3.970011 5.092196 3.780172 1.344173 12 C 4.096437 3.020891 5.802514 2.419220 1.447665 13 C 4.035580 2.883996 4.879474 1.404478 2.488591 14 C 2.848916 2.997876 5.891250 2.441321 3.846277 15 C 3.717700 3.808965 5.631726 2.953901 5.045653 16 C 1.733257 4.215170 7.178937 2.944300 4.279989 17 C 1.718009 6.318608 9.539282 4.985304 5.939827 18 C 2.539610 6.326719 8.790576 4.077955 5.343027 19 C 8.191607 11.531779 12.233067 7.951263 9.114043 20 C 3.986075 7.607049 9.482233 4.744692 6.035614 21 C 4.704312 8.679836 10.820026 6.054458 7.004712 22 C 6.078626 9.902065 11.610687 6.935281 7.903179 23 C 6.760621 10.171874 11.195967 6.737077 7.951111 24 C 6.292516 9.279608 9.909310 5.591260 7.112163 25 C 4.975495 7.966986 8.981294 4.462843 6.105850 26 C 5.265225 2.373879 3.622786 2.358833 2.976223 27 C 6.429393 3.622419 2.346920 2.646330 3.596875 28 C 7.599755 4.074800 1.344893 4.030589 4.596154 29 C 7.843568 3.614755 2.351570 4.944246 5.069001 30 C 6.923845 2.342253 3.608210 4.795894 4.647113 31 C 5.599975 1.354614 4.065354 3.685074 3.637984 32 H 8.069565 6.888837 6.622624 4.774554 3.125377 33 H 6.765443 3.343838 4.897556 4.260376 2.133172 34 H 4.126958 4.781707 5.735811 0.974273 3.238915 35 H 2.848868 2.275506 6.230796 3.357466 4.114780 36 H 2.453894 7.229379 10.618143 6.047850 6.865090 37 H 4.432350 8.683943 11.343062 6.555784 7.251140 38 H 6.777326 10.756390 12.649787 7.952101 8.740862 39 H 7.114982 9.724762 9.753966 5.780301 7.444215 40 H 4.914958 7.361380 7.989388 3.627607 5.630215 41 H 6.571667 4.511202 2.587079 2.247780 3.718918 42 H 8.877740 4.500888 2.596536 5.987674 6.030894 43 H 7.363199 2.555101 4.506536 5.765312 5.380565 44 H 4.130811 2.333235 6.146488 3.360560 2.075367 45 H 3.541995 3.867936 6.737305 2.709372 2.045894 46 H 4.208330 4.652207 5.517030 2.616006 5.170112 47 H 3.467246 4.384592 6.609524 3.938457 5.954733 48 H 4.613209 3.474665 4.914463 3.348222 5.237586 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473337 6.432082 0.000000 9 N 9.129134 11.227679 7.624287 0.000000 10 C 1.320054 1.359440 5.759759 9.917750 0.000000 11 C 2.203396 1.321520 5.649993 11.283922 2.088249 12 C 2.438255 3.602037 3.345531 9.962233 3.475045 13 C 3.300538 4.376036 2.955622 9.967320 4.273120 14 C 4.630535 5.868222 2.474320 10.036599 5.726828 15 C 5.748340 6.878737 3.182303 10.375255 6.761209 16 C 4.757138 6.436871 1.302953 8.885036 6.016013 17 C 6.083954 8.071753 2.305144 7.760271 7.402033 18 C 5.281078 7.384888 1.379648 6.862049 6.588155 19 C 8.206915 10.361342 6.482042 1.159860 9.080621 20 C 5.645768 7.873216 2.463317 5.387457 6.876651 21 C 6.530777 8.781787 3.726328 4.831207 7.723737 22 C 7.238151 9.493597 4.871028 3.508702 8.325409 23 C 7.162161 9.377682 5.079529 2.595295 8.155067 24 C 6.362603 8.529805 4.247543 3.509263 7.353251 25 C 5.553364 7.738610 2.868485 4.832018 6.673654 26 C 3.993059 4.275883 4.420607 11.308218 4.589714 27 C 4.333069 4.331937 5.187453 11.481917 4.665082 28 C 5.394827 4.861515 6.538511 12.796405 5.475938 29 C 6.088672 5.318888 7.208860 13.881452 6.153378 30 C 5.852554 5.269426 6.681946 13.747305 6.096188 31 C 4.873227 4.766526 5.351272 12.525967 5.363056 32 H 2.099297 2.151369 6.393774 9.638051 1.080837 33 H 3.231556 2.148749 6.124035 12.220199 3.147836 34 H 3.266677 5.015976 1.926171 8.129214 4.389499 35 H 5.106433 6.101037 3.316519 10.930723 6.141679 36 H 6.955709 8.969582 3.347922 7.718648 8.262925 37 H 6.896200 9.101409 4.065800 5.634872 8.114335 38 H 8.056611 10.295831 5.827846 3.491328 9.113893 39 H 6.623665 8.678026 4.887658 3.492279 7.492260 40 H 5.165536 7.236071 2.525486 5.645533 6.256357 41 H 4.125886 4.411680 4.937683 10.680910 4.472365 42 H 7.024703 6.025642 8.283567 14.883938 6.961046 43 H 6.651617 5.946702 7.440747 14.657052 6.869627 44 H 3.262679 3.968804 4.036927 10.875101 4.124941 45 H 2.522465 4.196080 2.737460 9.113448 3.756079 46 H 5.645148 6.910113 3.002214 9.651591 6.643117 47 H 6.656282 7.875465 3.486561 10.576403 7.732303 48 H 6.074666 6.861052 4.184824 11.331533 6.938812 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346050 1.553551 0.000000 14 C 4.760559 2.549272 1.563837 0.000000 15 C 5.839162 3.921328 2.560273 1.535517 0.000000 16 C 5.443036 2.968045 2.521213 1.506480 2.487520 17 C 7.220759 4.774888 4.810215 3.917144 4.683986 18 C 6.668267 4.355242 4.256209 3.668885 4.359691 19 C 10.329941 8.891760 8.888846 8.909355 9.277184 20 C 7.372320 5.318697 5.261167 4.931390 5.495140 21 C 8.340847 6.338550 6.491830 6.137526 6.787138 22 C 9.211664 7.410115 7.553866 7.333996 7.902587 23 C 9.215172 7.603518 7.587590 7.528085 7.942607 24 C 8.348175 6.779836 6.569643 6.589187 6.879313 25 C 7.384036 5.594672 5.322111 5.229819 5.568212 26 C 3.218315 2.512412 1.526217 2.538102 3.003512 27 C 3.605794 3.567765 2.533158 3.629267 3.682333 28 C 4.237418 4.702536 3.806448 4.778965 4.684976 29 C 4.539629 5.064387 4.351028 5.133807 5.126135 30 C 4.232439 4.383418 3.849072 4.427621 4.658817 31 C 3.575486 3.107888 2.562993 3.125091 3.625032 32 H 3.131900 4.461695 5.200897 6.636391 7.615733 33 H 1.080477 2.854905 3.538932 4.812992 5.838206 34 H 4.374829 2.655329 1.924542 2.488027 3.075810 35 H 4.872763 2.750056 2.166479 1.092111 2.154494 36 H 8.144708 5.732884 5.869235 4.953816 5.683902 37 H 8.578948 6.487848 6.781060 6.303463 7.067091 38 H 10.039279 8.262394 8.510228 8.263372 8.882988 39 H 8.601807 7.243100 6.914366 7.064438 7.216388 40 H 6.851687 5.129259 4.619246 4.608390 4.789547 41 H 3.912868 3.807867 2.725423 3.871179 3.833180 42 H 5.363119 6.108967 5.433882 6.185457 6.093994 43 H 4.887234 5.066493 4.698357 5.102195 5.371841 44 H 2.733690 1.090368 2.190346 2.807908 4.226832 45 H 3.309035 1.090313 2.180516 2.761906 4.198671 46 H 6.023427 4.220526 2.781792 2.169517 1.092032 47 H 6.795328 4.715384 3.510905 2.171526 1.092348 48 H 5.800462 4.242380 2.824868 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734892 6.613663 5.702192 0.000000 20 C 3.596573 2.537510 1.474677 4.227597 0.000000 21 C 4.716932 3.034780 2.503549 3.719583 1.400250 22 C 5.972914 4.411634 3.775463 2.453548 2.420880 23 C 6.316441 5.202719 4.266765 1.435435 2.792162 24 C 5.538486 4.939349 3.764800 2.453792 2.421013 25 C 4.155874 3.756632 2.486852 3.720107 1.399864 26 C 3.866643 6.243137 5.748591 10.258942 6.749644 27 C 4.882216 7.240932 6.555031 10.498495 7.364175 28 C 6.137886 8.534794 7.909066 11.834349 8.745694 29 C 6.585739 8.991418 8.551386 12.879868 9.539346 30 C 5.874188 8.214129 7.955368 12.694186 9.079973 31 C 4.527788 6.848307 6.598246 11.451439 7.747376 32 H 6.812157 8.021408 7.119111 8.896184 7.199039 33 H 5.697755 7.609060 7.193435 11.235014 8.049781 34 H 2.452973 4.195273 3.175509 7.072078 3.772357 35 H 2.120053 4.267314 4.329121 9.790054 5.699092 36 H 3.489708 1.079779 2.208782 6.611404 2.940068 37 H 4.822887 2.753576 2.729229 4.584741 2.161139 38 H 6.859512 5.077132 4.648613 2.675373 3.403673 39 H 6.179928 5.875684 4.633379 2.675762 3.403981 40 H 3.778665 4.023017 2.686507 4.593602 2.150938 41 H 4.904135 7.143529 6.283579 9.740585 6.905662 42 H 7.650927 10.059226 9.629227 13.898524 10.611246 43 H 6.517784 8.773200 8.654892 13.585935 9.854573 44 H 3.356335 5.095702 4.951274 9.788001 6.059524 45 H 2.579468 3.930870 3.509043 8.030007 4.423388 46 H 2.771824 4.805824 4.202438 8.590593 5.102916 47 H 2.697420 4.501046 4.416713 9.468514 5.611699 48 H 3.440354 5.716476 5.412511 10.249748 6.538520 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789243 2.426713 1.399145 0.000000 25 C 2.414399 2.789163 2.407569 1.386120 0.000000 26 C 8.005925 9.042505 8.998184 7.904902 6.702720 27 C 8.678999 9.581276 9.337828 8.132047 7.056870 28 C 10.062196 10.964578 10.698347 9.472420 8.421655 29 C 10.818389 11.820458 11.681098 10.510632 9.378368 30 C 10.293832 11.396445 11.419675 10.343311 9.121422 31 C 8.937337 10.064387 10.147796 9.122066 7.867772 32 H 7.957275 8.390908 8.115164 7.366310 6.878021 33 H 9.046892 10.005260 10.067647 9.182943 8.135493 34 H 5.091745 5.978406 5.818374 4.709306 3.526910 35 H 6.793382 8.061471 8.385724 7.534697 6.162452 36 H 2.942645 4.261992 5.272407 5.281508 4.281306 37 H 1.084397 2.133401 3.385690 3.873405 3.401983 38 H 2.146846 1.083861 2.157584 3.408491 3.872999 39 H 3.873217 3.408599 2.157025 1.083981 2.147635 40 H 3.395692 3.872715 3.390750 2.142441 1.083569 41 H 8.239171 9.026520 8.651136 7.392612 6.419275 42 H 11.896390 12.887314 12.719949 11.529837 10.419499 43 H 11.021432 12.176218 12.282803 11.252775 9.998146 44 H 6.996832 8.149177 8.469544 7.717647 6.493487 45 H 5.341690 6.429143 6.724709 6.024356 4.851614 46 H 6.461657 7.448815 7.319197 6.159531 4.928043 47 H 6.817030 7.974614 8.117509 7.145026 5.828650 48 H 7.844142 8.946290 8.938138 7.824749 6.542663 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559834 5.492837 6.270323 7.037733 7.091176 33 H 3.049820 3.543568 3.918369 3.899871 3.446005 34 H 3.196771 3.609151 4.993490 5.876986 5.634935 35 H 2.758457 4.040161 4.998694 5.055747 4.099512 36 H 7.296787 8.316125 9.604954 10.031213 9.209445 37 H 8.304592 9.118377 10.487197 11.129012 10.480125 38 H 10.013821 10.597406 11.981589 12.807339 12.337606 39 H 8.131969 8.174678 9.461999 10.593012 10.567314 40 H 5.898312 6.137669 7.480720 8.486327 8.320398 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162225 43 H 3.410125 3.868861 3.377266 2.162205 1.083386 44 H 2.752657 3.992894 4.928451 4.987713 4.059034 45 H 3.461357 4.469140 5.690062 6.121647 5.430981 46 H 3.332382 3.678412 4.770636 5.476074 5.248239 47 H 4.010175 4.743008 5.666723 5.989917 5.425472 48 H 2.668755 3.205906 3.956672 4.270889 3.875541 31 32 33 34 35 31 C 0.000000 32 H 6.399911 0.000000 33 H 2.983894 4.162720 0.000000 34 H 4.434771 5.025323 4.939830 0.000000 35 H 2.823870 7.125633 4.717960 3.490891 0.000000 36 H 7.845968 8.835491 8.537877 5.235505 5.212387 37 H 9.101468 8.415015 9.218509 5.622216 6.806275 38 H 10.990909 9.137368 10.836971 6.999121 8.928236 39 H 9.422540 7.414201 9.463151 4.995946 8.072190 40 H 7.124763 6.525087 7.563320 2.752387 5.623869 41 H 3.367021 5.154764 4.126558 3.169571 4.522652 42 H 3.386796 7.796172 4.661873 6.930402 6.063030 43 H 2.135604 7.883734 3.961832 6.556505 4.572210 44 H 2.821665 5.161005 2.696195 3.633695 2.562642 45 H 4.113849 4.605372 3.796702 2.539878 3.070300 46 H 4.258908 7.389833 6.180165 2.647848 3.061402 47 H 4.432647 8.586475 6.758211 3.889004 2.512482 48 H 3.076705 7.833376 5.640770 3.742878 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336624 0.000000 38 H 4.726913 2.457378 0.000000 39 H 6.291866 4.957345 4.303482 0.000000 40 H 4.747485 4.298105 4.956559 2.472106 0.000000 41 H 8.219265 8.790055 10.064962 7.332755 5.455372 42 H 11.095138 12.212081 13.878702 11.571449 9.507754 43 H 9.719469 11.124030 13.085613 11.529171 9.238641 44 H 5.985792 7.000193 8.945358 8.242352 6.075963 45 H 4.836385 5.447356 7.241137 6.598921 4.561341 46 H 5.816685 6.899144 8.475754 6.380781 4.040697 47 H 5.393015 7.007441 8.908435 7.556036 5.157836 48 H 6.714293 8.125847 9.936787 8.085784 5.700238 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475709 5.984663 4.538830 0.000000 45 H 4.538505 7.176814 6.087538 1.771949 0.000000 46 H 3.518041 6.435943 6.082663 4.762077 4.411338 47 H 4.911894 6.909363 6.005887 4.906871 4.853020 48 H 3.563937 5.172116 4.573717 4.424107 4.756263 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774639 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319095 0.0729732 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765914643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341352247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000041 -0.000002 -0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3664 3567. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000545 0.000001781 0.000001490 2 9 0.000000507 0.000002089 0.000000954 3 9 -0.000001759 -0.000000614 -0.000000485 4 8 0.000000266 0.000000014 -0.000001010 5 7 0.000000938 -0.000000418 0.000000397 6 7 0.000001278 -0.000001106 -0.000000458 7 7 0.000002054 -0.000001591 0.000000335 8 7 0.000000948 0.000000149 0.000000452 9 7 -0.000000039 -0.000002867 -0.000002147 10 6 0.000003315 -0.000000895 -0.000001505 11 6 0.000001710 -0.000000455 0.000000125 12 6 0.000000459 0.000000983 0.000000077 13 6 -0.000001228 -0.000000905 0.000000026 14 6 -0.000000061 0.000001363 -0.000000246 15 6 -0.000002199 0.000001724 0.000000468 16 6 -0.000001481 0.000001788 0.000000037 17 6 0.000000504 0.000001338 0.000000805 18 6 -0.000001222 0.000000172 0.000001459 19 6 0.000000256 -0.000003259 -0.000001015 20 6 0.000000491 -0.000000145 -0.000000362 21 6 0.000000348 -0.000000280 -0.000000508 22 6 -0.000000194 -0.000000776 -0.000000667 23 6 -0.000000209 -0.000001369 -0.000002139 24 6 -0.000000489 -0.000001698 -0.000001169 25 6 -0.000000970 -0.000000646 -0.000000538 26 6 -0.000000358 0.000000452 0.000000742 27 6 -0.000000844 -0.000000384 -0.000000001 28 6 -0.000001001 0.000000499 -0.000000690 29 6 -0.000000862 0.000000753 0.000000572 30 6 -0.000000245 0.000001080 0.000001032 31 6 -0.000000372 0.000001363 0.000000135 32 1 0.000002522 -0.000002450 -0.000000939 33 1 0.000002088 -0.000000160 0.000000515 34 1 -0.000000509 -0.000000689 0.000000269 35 1 -0.000000147 0.000001684 0.000001599 36 1 0.000000688 0.000001476 0.000000849 37 1 0.000000914 0.000000036 0.000000245 38 1 0.000000896 -0.000001245 -0.000000213 39 1 -0.000000788 -0.000002329 -0.000001572 40 1 -0.000000919 -0.000001170 -0.000000833 41 1 -0.000001045 -0.000000725 -0.000000520 42 1 -0.000001055 0.000000815 0.000000362 43 1 -0.000000096 0.000001912 0.000001204 44 1 0.000001651 0.000000742 0.000000967 45 1 0.000001158 -0.000000038 0.000000731 46 1 -0.000001751 0.000000657 0.000000106 47 1 -0.000001942 0.000001969 0.000000696 48 1 -0.000001752 0.000001378 0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001067 RMS 0.000000265 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 DE= -2.12D-10 DEPred=-5.52D-11 R= 3.84D+00 Trust test= 3.84D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00221 0.00443 0.00492 0.00643 0.00682 Eigenvalues --- 0.00852 0.00948 0.01019 0.01491 0.01587 Eigenvalues --- 0.01725 0.01743 0.01930 0.01969 0.02014 Eigenvalues --- 0.02062 0.02118 0.02131 0.02149 0.02193 Eigenvalues --- 0.02213 0.02233 0.02258 0.02305 0.02318 Eigenvalues --- 0.02433 0.02527 0.02566 0.02681 0.02826 Eigenvalues --- 0.03018 0.03193 0.03800 0.04534 0.04710 Eigenvalues --- 0.05172 0.05231 0.05376 0.05466 0.05623 Eigenvalues --- 0.05713 0.06006 0.06471 0.07099 0.07414 Eigenvalues --- 0.08255 0.08477 0.09045 0.09492 0.11465 Eigenvalues --- 0.12401 0.12879 0.13818 0.14458 0.14638 Eigenvalues --- 0.14779 0.15277 0.15453 0.15574 0.15834 Eigenvalues --- 0.15887 0.15950 0.15994 0.16657 0.17049 Eigenvalues --- 0.17450 0.17996 0.18915 0.20218 0.20633 Eigenvalues --- 0.20859 0.21675 0.21716 0.22200 0.22595 Eigenvalues --- 0.23091 0.23173 0.23950 0.24142 0.24388 Eigenvalues --- 0.24522 0.25187 0.25668 0.26403 0.27876 Eigenvalues --- 0.28619 0.29447 0.29820 0.30657 0.31817 Eigenvalues --- 0.32329 0.32844 0.33639 0.33960 0.34325 Eigenvalues --- 0.34441 0.34760 0.34953 0.35151 0.35349 Eigenvalues --- 0.35376 0.35504 0.35548 0.35603 0.35667 Eigenvalues --- 0.36049 0.36340 0.36442 0.36636 0.37579 Eigenvalues --- 0.38136 0.38596 0.39904 0.40499 0.41515 Eigenvalues --- 0.41885 0.43192 0.43444 0.44438 0.45205 Eigenvalues --- 0.45913 0.46444 0.46748 0.47244 0.47828 Eigenvalues --- 0.48521 0.48882 0.49008 0.50148 0.51319 Eigenvalues --- 0.52355 0.52940 0.53409 0.54737 0.60084 Eigenvalues --- 0.61218 0.65114 1.26532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 151 150 149 148 147 RFO step: Lambda=-3.63003173D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.22001 0.16669 0.36496 0.03881 0.20954 Iteration 1 RMS(Cart)= 0.00001824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 -0.00001 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 -0.00001 0.00000 -0.00001 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00001 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58261 0.00000 0.00001 0.00000 0.00001 -1.58260 D15 2.55895 0.00000 0.00001 0.00000 0.00001 2.55896 D16 0.51525 0.00000 0.00001 0.00000 0.00001 0.51526 D17 1.48600 0.00000 0.00001 0.00000 0.00001 1.48600 D18 -0.65563 0.00000 0.00000 0.00000 0.00001 -0.65562 D19 -2.69933 0.00000 0.00000 0.00000 0.00001 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95271 0.00000 0.00000 0.00000 0.00001 0.95272 D31 3.07484 0.00000 0.00000 0.00000 0.00001 3.07485 D32 -1.09203 0.00000 0.00000 0.00000 0.00001 -1.09203 D33 3.07680 0.00000 0.00000 0.00000 0.00000 3.07681 D34 -1.08425 0.00000 0.00001 0.00000 0.00001 -1.08425 D35 1.03206 0.00000 0.00001 0.00000 0.00001 1.03206 D36 -1.11123 0.00000 0.00000 0.00000 0.00000 -1.11123 D37 1.01090 0.00000 0.00000 0.00000 0.00001 1.01090 D38 3.12721 0.00000 0.00000 0.00000 0.00001 3.12721 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 -0.00001 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 -0.00001 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00001 0.00000 0.00001 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00001 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00704 0.00000 0.00001 0.00000 0.00001 1.00705 D55 3.10351 0.00000 0.00001 0.00000 0.00001 3.10352 D56 -1.08918 0.00000 0.00001 0.00000 0.00002 -1.08916 D57 -1.13155 0.00000 0.00001 0.00000 0.00001 -1.13154 D58 0.96492 0.00000 0.00001 0.00000 0.00001 0.96493 D59 3.05542 0.00000 0.00001 0.00000 0.00002 3.05543 D60 3.08500 0.00000 0.00001 0.00000 0.00002 3.08502 D61 -1.10172 0.00000 0.00001 0.00000 0.00002 -1.10170 D62 0.98879 0.00000 0.00001 0.00000 0.00002 0.98880 D63 2.36968 0.00000 0.00000 0.00000 0.00000 2.36968 D64 -0.78750 0.00000 0.00000 0.00000 0.00000 -0.78750 D65 -1.76456 0.00000 0.00000 0.00000 0.00000 -1.76456 D66 1.36144 0.00000 0.00000 0.00000 0.00000 1.36144 D67 0.30965 0.00000 0.00001 0.00000 0.00000 0.30966 D68 -2.84754 0.00000 0.00001 0.00000 0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83194 0.00000 0.00003 0.00000 0.00003 2.83197 D74 -0.30743 0.00000 0.00002 0.00000 0.00002 -0.30741 D75 -0.32084 0.00000 0.00003 0.00000 0.00003 -0.32081 D76 2.82297 0.00000 0.00002 0.00000 0.00002 2.82300 D77 3.13260 0.00000 -0.00001 0.00000 -0.00001 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14057 0.00000 -0.00001 0.00000 -0.00001 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00001 0.00000 0.00001 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00001 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.967958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927705 6.677278 2 9 0 -2.006961 10.812359 2.835642 3 9 0 2.412109 9.469354 -0.000046 4 8 0 1.072979 8.393427 4.471290 5 7 0 1.117235 11.169749 5.084406 6 7 0 2.151826 10.906607 5.914617 7 7 0 2.699540 12.550989 4.462275 8 7 0 -0.511400 7.358185 6.486237 9 7 0 3.789826 4.281859 11.978542 10 6 0 3.071511 11.759434 5.503021 11 6 0 1.463943 12.145413 4.227274 12 6 0 -0.104886 10.396157 5.145334 13 6 0 -0.064481 9.169028 4.193467 14 6 0 -1.365209 8.319472 4.372189 15 6 0 -1.373801 7.104276 3.433554 16 6 0 -1.499405 7.859326 5.800384 17 6 0 -2.209271 7.235654 8.040556 18 6 0 -0.890957 7.007089 7.765338 19 6 0 2.997865 4.744210 11.268397 20 6 0 0.109676 6.428948 8.681393 21 6 0 -0.108397 6.398417 10.064221 22 6 0 0.832829 5.843568 10.916351 23 6 0 2.017515 5.316136 10.389598 24 6 0 2.251278 5.348889 9.010508 25 6 0 1.300588 5.902566 8.167324 26 6 0 0.062493 9.652371 2.751387 27 6 0 1.188020 9.325415 1.997182 28 6 0 1.313319 9.799620 0.701611 29 6 0 0.353025 10.600215 0.105823 30 6 0 -0.775519 10.932553 0.846862 31 6 0 -0.899210 10.457741 2.141300 32 1 0 4.042623 11.816777 5.974045 33 1 0 0.794395 12.524828 3.468868 34 1 0 0.904582 7.946445 5.320442 35 1 0 -2.219796 8.957080 4.135875 36 1 0 -2.757789 7.022036 8.945774 37 1 0 -1.011570 6.825532 10.485846 38 1 0 0.658244 5.825405 11.985905 39 1 0 3.169989 4.940393 8.605396 40 1 0 1.475400 5.924235 7.098169 41 1 0 1.961311 8.705375 2.430200 42 1 0 0.485540 10.953735 -0.909411 43 1 0 -1.558829 11.555834 0.432530 44 1 0 -0.946230 11.045168 4.900744 45 1 0 -0.210254 10.061466 6.177644 46 1 0 -0.494646 6.482329 3.614676 47 1 0 -2.270425 6.502945 3.599958 48 1 0 -1.365075 7.426691 2.389983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904232 0.000000 3 F 8.727976 5.419683 0.000000 4 O 4.649165 4.244126 4.789961 0.000000 5 N 5.471872 3.865911 5.515405 2.843561 0.000000 6 N 5.993648 5.175372 6.092346 3.092439 1.352358 7 N 7.660612 5.274458 5.430598 4.464427 2.190561 8 N 2.553183 5.243554 7.421307 2.764416 4.375569 9 N 9.348856 12.642894 13.126110 8.980260 10.105191 10 C 7.268991 5.814012 5.996917 4.048284 2.083785 11 C 6.607202 3.969993 5.092204 3.780185 1.344173 12 C 4.096436 3.020892 5.802513 2.419221 1.447666 13 C 4.035579 2.883999 4.879472 1.404478 2.488596 14 C 2.848917 2.997883 5.891247 2.441322 3.846279 15 C 3.717700 3.808973 5.631724 2.953903 5.045656 16 C 1.733256 4.215176 7.178935 2.944302 4.279992 17 C 1.718009 6.318614 9.539279 4.985305 5.939829 18 C 2.539609 6.326724 8.790573 4.077957 5.343030 19 C 8.191606 11.531785 12.233066 7.951266 9.114059 20 C 3.986074 7.607052 9.482228 4.744691 6.035618 21 C 4.704309 8.679849 10.820030 6.054468 7.004737 22 C 6.078623 9.902078 11.610692 6.935291 7.903207 23 C 6.760619 10.171879 11.195964 6.737079 7.951123 24 C 6.292516 9.279605 9.909297 5.591252 7.112154 25 C 4.975495 7.966980 8.981279 4.462831 6.105835 26 C 5.265224 2.373880 3.622785 2.358833 2.976222 27 C 6.429390 3.622419 2.346920 2.646327 3.596878 28 C 7.599755 4.074800 1.344893 4.030586 4.596150 29 C 7.843571 3.614754 2.351570 4.944244 5.068991 30 C 6.923849 2.342252 3.608209 4.795893 4.647102 31 C 5.599978 1.354613 4.065354 3.685075 3.637978 32 H 8.069581 6.888823 6.622592 4.774556 3.125379 33 H 6.765435 3.343817 4.897579 4.260391 2.133173 34 H 4.126960 4.781712 5.735806 0.974274 3.238923 35 H 2.848867 2.275514 6.230796 3.357466 4.114778 36 H 2.453893 7.229384 10.618140 6.047851 6.865093 37 H 4.432345 8.683963 11.343073 6.555801 7.251179 38 H 6.777323 10.756409 12.649799 7.952118 8.740903 39 H 7.114984 9.724754 9.753947 5.780287 7.444195 40 H 4.914960 7.361367 7.989364 3.627581 5.630182 41 H 6.571662 4.511202 2.587079 2.247775 3.718926 42 H 8.877743 4.500886 2.596537 5.987671 6.030882 43 H 7.363205 2.555098 4.506536 5.765311 5.380551 44 H 4.130804 2.333237 6.146493 3.360561 2.075366 45 H 3.541997 3.867941 6.737302 2.709371 2.045896 46 H 4.208320 4.652220 5.517043 2.616015 5.170124 47 H 3.467249 4.384591 6.609519 3.938463 5.954737 48 H 4.613216 3.474677 4.914451 3.348213 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473346 6.432089 0.000000 9 N 9.129157 11.227712 7.624286 0.000000 10 C 1.320055 1.359439 5.759770 9.917785 0.000000 11 C 2.203395 1.321520 5.649995 11.283943 2.088249 12 C 2.438258 3.602037 3.345527 9.962236 3.475048 13 C 3.300538 4.376040 2.955619 9.967321 4.273122 14 C 4.630539 5.868222 2.474321 10.036599 5.726832 15 C 5.748343 6.878740 3.182307 10.375254 6.761212 16 C 4.757148 6.436876 1.302955 8.885036 6.016023 17 C 6.083969 8.071760 2.305144 7.760270 7.402048 18 C 5.281092 7.384898 1.379649 6.862048 6.588172 19 C 8.206941 10.361375 6.482042 1.159860 9.080658 20 C 5.645782 7.873229 2.463316 5.387457 6.876670 21 C 6.530818 8.781825 3.726330 4.831209 7.723785 22 C 7.238194 9.493640 4.871030 3.508705 8.325461 23 C 7.162182 9.377708 5.079527 2.595296 8.155098 24 C 6.362598 8.529807 4.247541 3.509260 7.353253 25 C 5.553352 7.738603 2.868480 4.832016 6.673647 26 C 3.993050 4.275879 4.420605 11.308219 4.589705 27 C 4.333058 4.331940 5.187450 11.481916 4.665071 28 C 5.394808 4.861505 6.538509 12.796404 5.475915 29 C 6.088649 5.318865 7.208860 13.881450 6.153349 30 C 5.852535 5.269400 6.681947 13.747305 6.096162 31 C 4.873215 4.766510 5.351273 12.525969 5.363040 32 H 2.099299 2.151369 6.393787 9.638096 1.080838 33 H 3.231555 2.148748 6.124036 12.220216 3.147835 34 H 3.266683 5.015989 1.926171 8.129214 4.389510 35 H 5.106433 6.101031 3.316517 10.930721 6.141678 36 H 6.955725 8.969588 3.347922 7.718647 8.262942 37 H 6.896259 9.101462 4.065804 5.634875 8.114400 38 H 8.056670 10.295891 5.827850 3.491332 9.113964 39 H 6.623643 8.678015 4.887655 3.492274 7.492245 40 H 5.165499 7.236044 2.525480 5.645530 6.256326 41 H 4.125880 4.411696 4.937677 10.680907 4.472365 42 H 7.024677 6.025614 8.283567 14.883937 6.961011 43 H 6.651597 5.946670 7.440748 14.657053 6.869598 44 H 3.262682 3.968802 4.036918 10.875100 4.124943 45 H 2.522473 4.196084 2.737452 9.113447 3.756088 46 H 5.645156 6.910129 3.002210 9.651581 6.643129 47 H 6.656289 7.875467 3.486576 10.576414 7.732309 48 H 6.074657 6.861044 4.184824 11.331524 6.938801 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346056 1.553554 0.000000 14 C 4.760559 2.549272 1.563835 0.000000 15 C 5.839165 3.921329 2.560272 1.535517 0.000000 16 C 5.443036 2.968044 2.521211 1.506481 2.487521 17 C 7.220759 4.774885 4.810214 3.917145 4.683988 18 C 6.668270 4.355239 4.256208 3.668886 4.359694 19 C 10.329963 8.891764 8.888848 8.909356 9.277184 20 C 7.372326 5.318693 5.261164 4.931390 5.495142 21 C 8.340873 6.338563 6.491838 6.137529 6.787137 22 C 9.211694 7.410129 7.553875 7.333999 7.902585 23 C 9.215189 7.603519 7.587590 7.528085 7.942607 24 C 8.348171 6.779822 6.569633 6.589184 6.879316 25 C 7.384024 5.594652 5.322098 5.229815 5.568217 26 C 3.218317 2.512413 1.526217 2.538100 3.003512 27 C 3.605806 3.567766 2.533157 3.629264 3.682329 28 C 4.237421 4.702536 3.806447 4.778964 4.684977 29 C 4.539618 5.064385 4.351027 5.133808 5.126140 30 C 4.232423 4.383416 3.849073 4.427624 4.658822 31 C 3.575475 3.107888 2.562995 3.125094 3.625036 32 H 3.131900 4.461698 5.200897 6.636395 7.615735 33 H 1.080477 2.854905 3.538940 4.812992 5.838211 34 H 4.374841 2.655330 1.924543 2.488028 3.075813 35 H 4.872757 2.750054 2.166477 1.092111 2.154495 36 H 8.144707 5.732881 5.869233 4.953817 5.683903 37 H 8.578988 6.487874 6.781075 6.303469 7.067088 38 H 10.039323 8.262418 8.510243 8.263378 8.882985 39 H 8.601794 7.243079 6.914352 7.064435 7.216395 40 H 6.851659 5.129226 4.619222 4.608383 4.789556 41 H 3.912891 3.807869 2.725420 3.871172 3.833172 42 H 5.363106 6.108964 5.433881 6.185459 6.094000 43 H 4.887212 5.066491 4.698358 5.102199 5.371848 44 H 2.733686 1.090367 2.190348 2.807905 4.226831 45 H 3.309036 1.090314 2.180517 2.761907 4.198672 46 H 6.023444 4.220531 2.781797 2.169516 1.092033 47 H 6.795327 4.715384 3.510903 2.171526 1.092348 48 H 5.800459 4.242378 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613661 5.702192 0.000000 20 C 3.596573 2.537510 1.474676 4.227597 0.000000 21 C 4.716934 3.034774 2.503547 3.719584 1.400250 22 C 5.972916 4.411629 3.775461 2.453549 2.420880 23 C 6.316441 5.202717 4.266764 1.435436 2.792161 24 C 5.538484 4.939350 3.764800 2.453792 2.421013 25 C 4.155872 3.756635 2.486853 3.720107 1.399863 26 C 3.866641 6.243136 5.748590 10.258944 6.749641 27 C 4.882213 7.240929 6.555028 10.498495 7.364171 28 C 6.137886 8.534793 7.909065 11.834350 8.745691 29 C 6.585741 8.991419 8.551386 12.879869 9.539343 30 C 5.874190 8.214131 7.955369 12.694188 9.079972 31 C 4.527790 6.848308 6.598247 11.451442 7.747376 32 H 6.812169 8.021430 7.119132 8.896229 7.199063 33 H 5.697752 7.609054 7.193434 11.235032 8.049783 34 H 2.452975 4.195274 3.175511 7.072080 3.772355 35 H 2.120051 4.267312 4.329119 9.790053 5.699089 36 H 3.489708 1.079779 2.208781 6.611401 2.940069 37 H 4.822890 2.753566 2.729226 4.584742 2.161139 38 H 6.859516 5.077127 4.648612 2.675375 3.403674 39 H 6.179927 5.875687 4.633380 2.675760 3.403981 40 H 3.778662 4.023023 2.686510 4.593600 2.150938 41 H 4.904129 7.143523 6.283574 9.740585 6.905656 42 H 7.650929 10.059227 9.629228 13.898525 10.611244 43 H 6.517788 8.773203 8.654895 13.585938 9.854573 44 H 3.356328 5.095693 4.951266 9.788001 6.059515 45 H 2.579467 3.930868 3.509037 8.030007 4.423381 46 H 2.771819 4.805814 4.202431 8.590584 5.102908 47 H 2.697427 4.501057 4.416727 9.468526 5.611714 48 H 3.440356 5.716480 5.412513 10.249742 6.538518 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005933 9.042513 8.998184 7.904893 6.702708 27 C 8.679004 9.581283 9.337827 8.132036 7.056855 28 C 10.062203 10.964586 10.698346 9.472410 8.421642 29 C 10.818396 11.820466 11.681097 10.510623 9.378356 30 C 10.293840 11.396454 11.419675 10.343303 9.121412 31 C 8.937347 10.064396 10.147798 9.122059 7.867763 32 H 7.957332 8.390971 8.115202 7.366315 6.878017 33 H 9.046912 10.005284 10.067659 9.182939 8.135482 34 H 5.091754 5.978415 5.818375 4.709297 3.526897 35 H 6.793382 8.061472 8.385721 7.534692 6.162446 36 H 2.942636 4.261984 5.272405 5.281511 4.281311 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239175 9.026526 8.651133 7.392600 6.419258 42 H 11.896398 12.887322 12.719948 11.529828 10.419488 43 H 11.021441 12.176228 12.282804 11.252768 9.998137 44 H 6.996838 8.149185 8.469540 7.717630 6.493465 45 H 5.341702 6.429155 6.724705 6.024337 4.851589 46 H 6.461645 7.448803 7.319188 6.159528 4.928041 47 H 6.817036 7.974620 8.117521 7.145047 5.828672 48 H 7.844139 8.946285 8.938132 7.824744 6.542659 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559821 5.492821 6.270294 7.037697 7.091146 33 H 3.049830 3.543592 3.918387 3.899874 3.445995 34 H 3.196771 3.609148 4.993488 5.876985 5.634935 35 H 2.758456 4.040160 4.998695 5.055751 4.099517 36 H 7.296786 8.316122 9.604953 10.031213 9.209447 37 H 8.304607 9.118389 10.487210 11.129026 10.480141 38 H 10.013836 10.597420 11.981603 12.807354 12.337622 39 H 8.131955 8.174662 9.461983 10.592998 10.567301 40 H 5.898290 6.137644 7.480698 8.486307 8.320380 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752661 3.992900 4.928456 4.987716 4.059038 45 H 3.461357 4.469139 5.690060 6.121645 5.430981 46 H 3.332393 3.678422 4.770651 5.476092 5.248255 47 H 4.010170 4.743002 5.666719 5.989915 5.425469 48 H 2.668748 3.205891 3.956664 4.270890 3.875547 31 32 33 34 35 31 C 0.000000 32 H 6.399893 0.000000 33 H 2.983887 4.162719 0.000000 34 H 4.434773 5.025333 4.939843 0.000000 35 H 2.823873 7.125632 4.717952 3.490891 0.000000 36 H 7.845970 8.835514 8.537869 5.235506 5.212384 37 H 9.101484 8.415091 9.218539 5.622231 6.806279 38 H 10.990926 9.137452 10.837007 6.999135 8.928240 39 H 9.422528 7.414186 9.463140 4.995932 8.072185 40 H 7.124745 6.525055 7.563294 2.752359 5.623861 41 H 3.367021 5.154757 4.126590 3.169566 4.522648 42 H 3.386795 7.796130 4.661872 6.930401 6.063035 43 H 2.135603 7.883701 3.961813 6.556505 4.572217 44 H 2.821669 5.161009 2.696190 3.633694 2.562636 45 H 4.113851 4.605381 3.796701 2.539876 3.070301 46 H 4.258921 7.389842 6.180184 2.647850 3.061403 47 H 4.432643 8.586482 6.758208 3.889013 2.512478 48 H 3.076708 7.833362 5.640771 3.742870 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726902 2.457379 0.000000 39 H 6.291871 4.957346 4.303482 0.000000 40 H 4.747494 4.298106 4.956559 2.472106 0.000000 41 H 8.219260 8.790066 10.064974 7.332737 5.455344 42 H 11.095139 12.212096 13.878717 11.571435 9.507736 43 H 9.719472 11.124047 13.085630 11.529159 9.238625 44 H 5.985783 7.000211 8.945377 8.242329 6.075930 45 H 4.836383 5.447383 7.241160 6.598894 4.561302 46 H 5.816674 6.899128 8.475741 6.380783 4.040702 47 H 5.393025 7.007441 8.908438 7.556062 5.157867 48 H 6.714298 8.125845 9.936783 8.085780 5.700236 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475714 5.984666 4.538832 0.000000 45 H 4.538504 7.176812 6.087539 1.771949 0.000000 46 H 3.518045 6.435962 6.082680 4.762079 4.411338 47 H 4.911886 6.909362 6.005885 4.906865 4.853023 48 H 3.563916 5.172119 4.573727 4.424108 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729732 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765217068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4340654483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000018 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1823. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3631 3502. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1823. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3673 3672. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000096 0.000001958 0.000001254 2 9 0.000000407 0.000001845 0.000001255 3 9 -0.000001591 -0.000000531 -0.000000674 4 8 -0.000000549 -0.000000357 -0.000000234 5 7 0.000001609 -0.000000481 0.000000094 6 7 0.000001668 -0.000001141 -0.000000297 7 7 0.000002178 -0.000001360 -0.000000380 8 7 -0.000000350 0.000000366 0.000000191 9 7 -0.000000060 -0.000003119 -0.000001881 10 6 0.000002035 -0.000001782 -0.000000639 11 6 0.000001794 -0.000000488 0.000000009 12 6 0.000001056 0.000000265 0.000000437 13 6 -0.000000110 0.000000459 0.000000251 14 6 -0.000000588 0.000001219 0.000000616 15 6 -0.000001665 0.000001351 0.000000498 16 6 -0.000000144 0.000001154 0.000000642 17 6 0.000000183 0.000001231 0.000000865 18 6 -0.000000047 0.000000446 0.000000160 19 6 -0.000000301 -0.000002377 -0.000001843 20 6 -0.000000078 -0.000000344 -0.000000151 21 6 0.000000535 -0.000000344 -0.000000114 22 6 0.000000695 -0.000001066 -0.000000625 23 6 -0.000000022 -0.000001767 -0.000001061 24 6 -0.000000652 -0.000001764 -0.000001084 25 6 -0.000000558 -0.000001099 -0.000000728 26 6 -0.000000359 0.000000558 0.000000297 27 6 -0.000000836 -0.000000017 -0.000000199 28 6 -0.000001054 0.000000037 -0.000000244 29 6 -0.000000818 0.000000712 0.000000296 30 6 -0.000000315 0.000001339 0.000000756 31 6 -0.000000119 0.000001236 0.000000791 32 1 0.000002277 -0.000002393 -0.000000994 33 1 0.000001735 -0.000000041 0.000000329 34 1 -0.000000391 -0.000000320 -0.000000357 35 1 -0.000000251 0.000001821 0.000001058 36 1 0.000000420 0.000001453 0.000001028 37 1 0.000000938 0.000000226 0.000000311 38 1 0.000000910 -0.000001030 -0.000000517 39 1 -0.000001066 -0.000002299 -0.000001650 40 1 -0.000001039 -0.000001039 -0.000000840 41 1 -0.000001084 -0.000000557 -0.000000627 42 1 -0.000001003 0.000000784 0.000000263 43 1 -0.000000090 0.000001888 0.000001172 44 1 0.000001339 0.000000920 0.000000834 45 1 0.000001260 0.000000217 0.000000428 46 1 -0.000002053 0.000000815 0.000000037 47 1 -0.000002018 0.000001901 0.000000764 48 1 -0.000001925 0.000001516 0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003119 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000539 RMS 0.000000111 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 DE= 1.23D-10 DEPred=-5.97D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00010 0.00117 0.00161 0.00321 Eigenvalues --- 0.00409 0.00763 0.00840 0.00958 0.01389 Eigenvalues --- 0.01509 0.01605 0.01833 0.01873 0.01925 Eigenvalues --- 0.02051 0.02075 0.02090 0.02142 0.02173 Eigenvalues --- 0.02189 0.02193 0.02232 0.02272 0.02286 Eigenvalues --- 0.02355 0.02380 0.02501 0.02577 0.02799 Eigenvalues --- 0.02997 0.03353 0.03402 0.03960 0.04012 Eigenvalues --- 0.04223 0.04726 0.04955 0.05252 0.05414 Eigenvalues --- 0.05616 0.05736 0.05866 0.06584 0.07407 Eigenvalues --- 0.08220 0.08390 0.08850 0.09212 0.10833 Eigenvalues --- 0.11176 0.12691 0.13164 0.13311 0.14136 Eigenvalues --- 0.14427 0.14978 0.15234 0.15301 0.15669 Eigenvalues --- 0.15752 0.15875 0.15897 0.15990 0.16782 Eigenvalues --- 0.17077 0.17653 0.17959 0.18296 0.19757 Eigenvalues --- 0.20284 0.21580 0.21656 0.21757 0.22047 Eigenvalues --- 0.22304 0.22663 0.23030 0.23360 0.23971 Eigenvalues --- 0.24326 0.24679 0.25305 0.25528 0.26835 Eigenvalues --- 0.27432 0.28204 0.28922 0.29679 0.31411 Eigenvalues --- 0.31786 0.32621 0.33230 0.33664 0.34262 Eigenvalues --- 0.34441 0.34587 0.34638 0.35015 0.35214 Eigenvalues --- 0.35372 0.35479 0.35530 0.35564 0.35621 Eigenvalues --- 0.36021 0.36212 0.36420 0.36667 0.36988 Eigenvalues --- 0.37144 0.38685 0.39660 0.39831 0.40193 Eigenvalues --- 0.41690 0.42757 0.43283 0.44221 0.44450 Eigenvalues --- 0.45599 0.45919 0.46636 0.47387 0.47711 Eigenvalues --- 0.48314 0.48585 0.49191 0.50533 0.51324 Eigenvalues --- 0.52406 0.54654 0.54904 0.57350 0.60245 Eigenvalues --- 0.61403 0.65690 1.25370 Eigenvalue 1 is 5.23D-13 Eigenvector: D18 D12 D9 D19 D31 1 -0.24140 0.23246 -0.21996 -0.21329 -0.20520 D13 D30 D32 D37 D17 1 0.20048 -0.18862 -0.18501 -0.17977 -0.16321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 152 151 150 149 148 RFO step: Lambda=-9.65864847D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.40689 0.34760 -0.17069 0.34714 0.06907 Iteration 1 RMS(Cart)= 0.00034348 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 3.27538 0.00000 0.00000 -0.00002 -0.00002 3.27536 R2 3.24657 0.00000 0.00000 -0.00001 -0.00001 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55984 R4 2.54148 0.00000 0.00000 0.00003 0.00003 2.54151 R5 2.65408 0.00000 0.00000 0.00002 0.00002 2.65410 R6 1.84111 0.00000 0.00000 0.00002 0.00002 1.84113 R7 2.55559 0.00000 0.00000 0.00003 0.00003 2.55561 R8 2.54012 0.00000 0.00000 0.00003 0.00003 2.54015 R9 2.73569 0.00000 0.00000 0.00003 0.00003 2.73572 R10 2.49454 0.00000 0.00000 0.00001 0.00001 2.49455 R11 2.56897 0.00000 0.00000 -0.00009 -0.00009 2.56888 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00003 0.00003 2.46226 R14 2.60716 0.00000 0.00000 -0.00006 -0.00006 2.60710 R15 2.19182 0.00000 0.00000 -0.00002 -0.00002 2.19180 R16 2.04249 0.00000 0.00000 -0.00002 -0.00002 2.04247 R17 2.04181 0.00000 0.00000 0.00004 0.00004 2.04185 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06049 0.00000 0.00000 -0.00002 -0.00002 2.06048 R20 2.06039 0.00000 0.00000 0.00001 0.00001 2.06040 R21 2.95522 0.00000 0.00000 -0.00010 -0.00009 2.95513 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00003 0.00003 2.90173 R24 2.84684 0.00000 0.00000 0.00003 0.00003 2.84686 R25 2.06379 0.00000 0.00000 0.00003 0.00003 2.06382 R26 2.06364 0.00000 0.00000 0.00003 0.00003 2.06367 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06425 R28 2.06410 0.00000 0.00000 0.00002 0.00002 2.06413 R29 2.58135 0.00000 0.00000 -0.00002 -0.00002 2.58133 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78673 0.00000 0.00000 -0.00002 -0.00002 2.78672 R32 2.71258 0.00000 0.00000 0.00003 0.00003 2.71261 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00003 0.00003 2.64539 R35 2.61841 0.00000 0.00000 -0.00002 -0.00002 2.61839 R36 2.04921 0.00000 0.00000 0.00002 0.00002 2.04923 R37 2.64503 0.00000 0.00000 -0.00001 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00001 0.00001 2.04821 R39 2.64400 0.00000 0.00000 0.00003 0.00003 2.64403 R40 2.61939 0.00000 0.00000 -0.00001 -0.00001 2.61937 R41 2.04843 0.00000 0.00000 0.00002 0.00002 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00004 0.00004 2.63384 R44 2.63595 0.00000 0.00000 0.00005 0.00005 2.63599 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61717 0.00000 0.00000 -0.00002 -0.00002 2.61715 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 2.61597 0.00000 0.00000 -0.00002 -0.00002 2.61594 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 -0.00001 -0.00001 1.56332 A2 1.86062 0.00000 0.00000 -0.00018 -0.00018 1.86044 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91278 A4 2.11300 0.00000 0.00000 0.00005 0.00005 2.11304 A5 2.25552 0.00000 0.00000 -0.00001 -0.00001 2.25550 A6 1.78838 0.00000 0.00000 -0.00004 -0.00004 1.78834 A7 1.78572 0.00000 0.00000 -0.00001 -0.00001 1.78571 A8 1.95766 0.00000 0.00000 -0.00002 -0.00002 1.95764 A9 2.00893 0.00000 0.00000 0.00006 0.00006 2.00899 A10 2.12277 0.00000 0.00000 -0.00004 -0.00004 2.12273 A11 2.15146 0.00000 0.00000 -0.00002 -0.00002 2.15145 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95449 0.00000 0.00000 -0.00004 -0.00004 1.95445 A16 1.90063 0.00000 0.00000 -0.00005 -0.00005 1.90058 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00001 0.00001 1.93136 A19 1.91787 0.00000 0.00000 0.00002 0.00002 1.91790 A20 1.89709 0.00000 0.00000 0.00006 0.00006 1.89714 A21 1.91353 0.00000 0.00000 0.00009 0.00009 1.91362 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86964 0.00000 0.00000 -0.00007 -0.00007 1.86958 A24 1.91500 0.00000 0.00000 -0.00002 -0.00002 1.91499 A25 1.90809 0.00000 0.00000 -0.00002 -0.00002 1.90808 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00001 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00002 0.00002 1.92665 A29 1.88490 0.00000 0.00000 -0.00002 -0.00002 1.88487 A30 1.91483 0.00000 0.00000 -0.00002 -0.00002 1.91482 A31 1.90222 0.00000 0.00000 0.00004 0.00004 1.90226 A32 1.88995 0.00000 0.00000 -0.00003 -0.00003 1.88992 A33 1.92286 0.00000 0.00000 -0.00004 -0.00004 1.92282 A34 1.92530 0.00000 0.00000 0.00003 0.00003 1.92533 A35 1.92877 0.00000 0.00000 0.00011 0.00011 1.92888 A36 1.89866 0.00000 0.00000 -0.00005 -0.00005 1.89862 A37 1.89668 0.00000 0.00000 -0.00003 -0.00003 1.89664 A38 1.89083 0.00000 0.00000 -0.00002 -0.00002 1.89080 A39 1.98478 0.00000 0.00000 0.00001 0.00001 1.98478 A40 2.14640 0.00000 0.00000 0.00002 0.00002 2.14642 A41 2.15192 0.00000 0.00000 -0.00003 -0.00003 2.15189 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00003 0.00003 1.99297 A46 2.08175 0.00000 0.00000 0.00002 0.00002 2.08178 A47 2.20844 0.00000 0.00000 -0.00005 -0.00005 2.20839 A48 2.11336 0.00000 0.00000 -0.00009 -0.00009 2.11327 A49 2.09043 0.00000 0.00000 0.00006 0.00006 2.09049 A50 2.07939 0.00000 0.00000 0.00003 0.00003 2.07942 A51 2.10630 0.00000 0.00000 -0.00001 -0.00001 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07646 A54 2.08794 0.00000 0.00000 -0.00001 -0.00001 2.08793 A55 2.09921 0.00000 0.00000 0.00000 -0.00001 2.09920 A56 2.09600 0.00000 0.00000 0.00001 0.00002 2.09601 A57 2.09185 0.00000 0.00000 0.00003 0.00003 2.09187 A58 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A59 2.09848 0.00000 0.00000 0.00003 0.00003 2.09850 A60 2.08788 0.00000 0.00000 -0.00001 -0.00001 2.08787 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 -0.00003 -0.00003 2.10630 A64 2.08527 0.00000 0.00000 0.00006 0.00006 2.08533 A65 2.09157 0.00000 0.00000 -0.00003 -0.00003 2.09154 A66 2.09924 0.00000 0.00000 -0.00004 -0.00004 2.09921 A67 2.13976 0.00000 0.00000 0.00005 0.00005 2.13980 A68 2.04377 0.00000 0.00000 -0.00001 -0.00001 2.04376 A69 2.09303 0.00000 0.00000 -0.00003 -0.00003 2.09300 A70 2.08884 0.00000 0.00000 0.00001 0.00001 2.08885 A71 2.10130 0.00000 0.00000 0.00003 0.00003 2.10132 A72 2.06890 0.00000 0.00000 -0.00002 -0.00002 2.06888 A73 2.07604 0.00000 0.00000 -0.00003 -0.00003 2.07601 A74 2.13825 0.00000 0.00000 0.00004 0.00004 2.13829 A75 2.06200 0.00000 0.00000 -0.00002 -0.00002 2.06199 A76 2.10256 0.00000 0.00000 0.00005 0.00004 2.10260 A77 2.11863 0.00000 0.00000 -0.00003 -0.00003 2.11860 A78 2.08163 0.00000 0.00000 0.00002 0.00002 2.08165 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 -0.00002 -0.00002 2.08326 A81 2.08377 0.00000 0.00000 0.00001 0.00001 2.08378 A82 2.05169 0.00000 0.00000 -0.00001 -0.00001 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00008 0.00008 3.14158 A85 3.14189 0.00000 0.00000 -0.00013 -0.00013 3.14176 D1 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 D2 3.12762 0.00000 0.00000 0.00012 0.00011 3.12773 D3 0.00807 0.00000 0.00000 0.00004 0.00004 0.00810 D4 -3.11310 0.00000 0.00000 -0.00016 -0.00016 -3.11325 D5 1.26448 0.00000 0.00000 0.00019 0.00019 1.26467 D6 -0.84895 0.00000 0.00000 0.00015 0.00015 -0.84881 D7 -2.94999 0.00000 0.00000 0.00018 0.00018 -2.94982 D8 0.00508 0.00000 0.00000 0.00017 0.00017 0.00525 D9 3.08667 0.00000 0.00000 0.00052 0.00052 3.08720 D10 -0.00608 0.00000 0.00000 -0.00010 -0.00010 -0.00618 D11 -3.14014 0.00000 0.00000 -0.00017 -0.00017 -3.14031 D12 -3.08132 0.00000 0.00000 -0.00049 -0.00049 -3.08181 D13 0.06781 0.00000 0.00000 -0.00057 -0.00057 0.06724 D14 -1.58260 0.00000 0.00000 -0.00033 -0.00034 -1.58293 D15 2.55896 0.00000 0.00000 -0.00029 -0.00029 2.55867 D16 0.51526 0.00000 0.00000 -0.00033 -0.00033 0.51493 D17 1.48600 0.00000 0.00000 0.00010 0.00010 1.48610 D18 -0.65562 0.00000 0.00000 0.00014 0.00014 -0.65548 D19 -2.69932 0.00000 0.00000 0.00010 0.00010 -2.69922 D20 -0.00262 0.00000 0.00000 -0.00019 -0.00019 -0.00281 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13199 D22 -0.00085 0.00000 0.00000 0.00014 0.00014 -0.00072 D23 -3.13534 0.00000 0.00000 -0.00005 -0.00005 -3.13539 D24 0.00412 0.00000 0.00000 -0.00002 -0.00002 0.00410 D25 3.13783 0.00000 0.00000 0.00006 0.00006 3.13788 D26 -0.00853 0.00000 0.00000 0.00002 0.00002 -0.00851 D27 -3.13583 0.00000 0.00000 -0.00013 -0.00013 -3.13596 D28 0.01515 0.00000 0.00000 0.00001 0.00001 0.01516 D29 -3.13630 0.00000 0.00000 0.00008 0.00008 -3.13621 D30 0.95272 0.00000 0.00000 0.00022 0.00022 0.95294 D31 3.07485 0.00000 0.00000 0.00029 0.00028 3.07513 D32 -1.09203 0.00000 0.00000 0.00026 0.00026 -1.09176 D33 3.07681 0.00000 0.00000 0.00014 0.00014 3.07695 D34 -1.08425 0.00000 0.00000 0.00020 0.00020 -1.08405 D35 1.03206 0.00000 0.00000 0.00018 0.00018 1.03224 D36 -1.11123 0.00000 0.00000 0.00023 0.00023 -1.11099 D37 1.01090 0.00000 0.00000 0.00030 0.00029 1.01120 D38 3.12721 0.00000 0.00000 0.00028 0.00027 3.12749 D39 -1.04233 0.00000 0.00000 -0.00006 -0.00006 -1.04239 D40 1.08946 0.00000 0.00000 -0.00006 -0.00007 1.08939 D41 -3.13060 0.00000 0.00000 -0.00010 -0.00010 -3.13070 D42 3.12830 0.00000 0.00000 -0.00016 -0.00016 3.12813 D43 -1.02310 0.00000 0.00000 -0.00017 -0.00017 -1.02327 D44 1.04003 0.00000 0.00000 -0.00021 -0.00021 1.03982 D45 1.02373 0.00000 0.00000 -0.00013 -0.00013 1.02360 D46 -3.12767 0.00000 0.00000 -0.00014 -0.00014 -3.12781 D47 -1.06454 0.00000 0.00000 -0.00017 -0.00017 -1.06471 D48 -0.02879 0.00000 0.00000 0.00003 0.00003 -0.02876 D49 -3.13849 0.00000 0.00000 0.00004 0.00004 -3.13845 D50 2.04345 0.00000 0.00000 0.00008 0.00008 2.04353 D51 -1.06625 0.00000 0.00000 0.00010 0.00010 -1.06616 D52 -2.13104 0.00000 0.00000 0.00005 0.00005 -2.13099 D53 1.04244 0.00000 0.00000 0.00006 0.00006 1.04250 D54 1.00705 0.00000 -0.00001 0.00010 0.00009 1.00714 D55 3.10352 0.00000 -0.00001 0.00004 0.00003 3.10355 D56 -1.08916 0.00000 -0.00001 0.00009 0.00009 -1.08907 D57 -1.13154 0.00000 -0.00001 0.00008 0.00008 -1.13146 D58 0.96493 0.00000 -0.00001 0.00002 0.00002 0.96495 D59 3.05543 0.00000 -0.00001 0.00008 0.00007 3.05551 D60 3.08502 0.00000 -0.00001 0.00010 0.00009 3.08511 D61 -1.10170 0.00000 -0.00001 0.00004 0.00003 -1.10167 D62 0.98880 0.00000 -0.00001 0.00010 0.00009 0.98889 D63 2.36968 0.00000 0.00000 0.00002 0.00002 2.36970 D64 -0.78750 0.00000 0.00000 0.00018 0.00018 -0.78732 D65 -1.76456 0.00000 0.00000 0.00002 0.00003 -1.76453 D66 1.36144 0.00000 0.00000 0.00019 0.00019 1.36163 D67 0.30966 0.00000 0.00000 0.00005 0.00005 0.30971 D68 -2.84753 0.00000 0.00000 0.00021 0.00021 -2.84732 D69 -0.01466 0.00000 0.00000 -0.00003 -0.00003 -0.01469 D70 3.13764 0.00000 0.00000 -0.00011 -0.00011 3.13752 D71 3.10445 0.00000 0.00000 0.00018 0.00018 3.10463 D72 -0.02644 0.00000 0.00000 0.00010 0.00010 -0.02635 D73 2.83197 0.00000 -0.00001 -0.00025 -0.00026 2.83171 D74 -0.30741 0.00000 -0.00001 -0.00024 -0.00025 -0.30765 D75 -0.32081 0.00000 -0.00001 -0.00017 -0.00018 -0.32099 D76 2.82300 0.00000 -0.00001 -0.00016 -0.00016 2.82283 D77 3.13259 0.00000 0.00000 0.00002 0.00002 3.13261 D78 -0.02753 0.00000 0.00000 0.00006 0.00006 -0.02747 D79 -0.01120 0.00000 0.00000 0.00001 0.00001 -0.01120 D80 3.11186 0.00000 0.00000 0.00005 0.00005 3.11190 D81 -3.13624 0.00000 0.00000 -0.00012 -0.00012 -3.13636 D82 -0.00116 0.00000 0.00000 -0.00005 -0.00005 -0.00121 D83 0.00753 0.00000 0.00000 -0.00011 -0.00011 0.00742 D84 -3.14058 0.00000 0.00000 -0.00004 -0.00004 -3.14062 D85 0.00728 0.00000 0.00000 0.00009 0.00009 0.00736 D86 3.13921 0.00000 0.00000 0.00008 0.00008 3.13929 D87 -3.11603 0.00000 0.00000 0.00004 0.00005 -3.11599 D88 0.01590 0.00000 0.00000 0.00004 0.00004 0.01594 D89 3.13797 0.00000 0.00000 0.00004 0.00004 3.13801 D90 0.00040 0.00000 0.00000 -0.00007 -0.00007 0.00032 D91 0.00602 0.00000 0.00000 0.00005 0.00005 0.00607 D92 -3.13155 0.00000 0.00000 -0.00007 -0.00007 -3.13162 D93 -3.14158 0.00000 0.00000 -0.00015 -0.00015 3.14146 D94 0.00318 0.00000 0.00000 0.00002 0.00002 0.00320 D95 -0.00401 0.00000 0.00000 -0.00003 -0.00003 -0.00404 D96 3.14075 0.00000 0.00000 0.00014 0.00014 3.14089 D97 -0.00001 0.00000 0.00000 0.00013 0.00013 0.00011 D98 -3.13507 0.00000 0.00000 0.00006 0.00006 -3.13501 D99 3.13840 0.00000 0.00000 -0.00004 -0.00004 3.13836 D100 0.00335 0.00000 0.00000 -0.00011 -0.00011 0.00324 D101 -3.10966 0.00000 0.00000 0.00015 0.00015 -3.10951 D102 0.02721 0.00000 0.00000 0.00007 0.00007 0.02728 D103 0.00176 0.00000 0.00000 0.00013 0.00013 0.00189 D104 3.13863 0.00000 0.00000 0.00006 0.00006 3.13869 D105 -0.02214 0.00000 0.00000 -0.00012 -0.00012 -0.02226 D106 3.10872 0.00000 0.00000 -0.00022 -0.00022 3.10851 D107 -3.13280 0.00000 0.00000 -0.00010 -0.00010 -3.13290 D108 -0.00194 0.00000 0.00000 -0.00020 -0.00020 -0.00214 D109 3.13917 0.00000 0.00000 0.00007 0.00007 3.13923 D110 -0.00044 0.00000 0.00000 0.00003 0.00003 -0.00041 D111 0.00234 0.00000 0.00000 0.00014 0.00014 0.00247 D112 -3.13727 0.00000 0.00000 0.00010 0.00010 -3.13716 D113 -3.14042 0.00000 0.00000 -0.00017 -0.00017 -3.14059 D114 0.00063 0.00000 0.00000 -0.00007 -0.00007 0.00056 D115 -0.00083 0.00000 0.00000 -0.00013 -0.00013 -0.00096 D116 3.14022 0.00000 0.00000 -0.00004 -0.00004 3.14019 D117 0.00069 0.00000 0.00000 0.00007 0.00007 0.00076 D118 3.14116 0.00000 0.00000 0.00012 0.00012 3.14128 D119 -3.14036 0.00000 0.00000 -0.00003 -0.00003 -3.14039 D120 0.00011 0.00000 0.00000 0.00002 0.00002 0.00014 D121 3.13176 0.00000 0.00000 0.00000 0.00001 3.13177 D122 0.00071 0.00000 0.00000 0.00010 0.00010 0.00081 D123 -0.00873 0.00000 0.00000 -0.00005 -0.00005 -0.00878 D124 -3.13978 0.00000 0.00000 0.00005 0.00005 -3.13973 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002063 0.000006 NO RMS Displacement 0.000343 0.000004 NO Predicted change in Energy=-2.648591D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927600 6.677413 2 9 0 -2.006804 10.812543 2.835624 3 9 0 2.412179 9.468932 0.000091 4 8 0 1.072872 8.393138 4.471269 5 7 0 1.117253 11.169677 5.084201 6 7 0 2.151933 10.906896 5.914440 7 7 0 2.699109 12.551459 4.462083 8 7 0 -0.511426 7.357983 6.486171 9 7 0 3.789943 4.282040 11.978576 10 6 0 3.071251 11.760156 5.502901 11 6 0 1.463681 12.145415 4.227014 12 6 0 -0.104832 10.396024 5.145411 13 6 0 -0.064522 9.168896 4.193551 14 6 0 -1.365309 8.319517 4.372252 15 6 0 -1.374135 7.104427 3.433459 16 6 0 -1.499485 7.859182 5.800404 17 6 0 -2.209187 7.235443 8.040584 18 6 0 -0.890911 7.006870 7.765252 19 6 0 2.997898 4.744289 11.268473 20 6 0 0.109750 6.428766 8.681285 21 6 0 -0.108274 6.398558 10.064129 22 6 0 0.832920 5.843785 10.916329 23 6 0 2.017557 5.316205 10.389633 24 6 0 2.251291 5.348644 9.010516 25 6 0 1.300583 5.902132 8.167240 26 6 0 0.062513 9.652250 2.751479 27 6 0 1.188015 9.325094 1.997284 28 6 0 1.313465 9.799446 0.701782 29 6 0 0.353437 10.600381 0.106046 30 6 0 -0.775112 10.932808 0.847024 31 6 0 -0.899040 10.457819 2.141362 32 1 0 4.042309 11.817869 5.973965 33 1 0 0.794074 12.524499 3.468462 34 1 0 0.904245 7.946078 5.320348 35 1 0 -2.219828 8.957309 4.136112 36 1 0 -2.757601 7.021939 8.945890 37 1 0 -1.011408 6.825837 10.485695 38 1 0 0.658340 5.825803 11.985894 39 1 0 3.169926 4.939908 8.605452 40 1 0 1.475372 5.923498 7.098076 41 1 0 1.961161 8.704858 2.430285 42 1 0 0.486077 10.954034 -0.909118 43 1 0 -1.558286 11.556264 0.432700 44 1 0 -0.946211 11.045019 4.900938 45 1 0 -0.209964 10.061354 6.177757 46 1 0 -0.495076 6.482306 3.614533 47 1 0 -2.270839 6.503192 3.599812 48 1 0 -1.365354 7.426862 2.389882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904554 0.000000 3 F 8.727962 5.419682 0.000000 4 O 4.649126 4.244203 4.789834 0.000000 5 N 5.472004 3.865667 5.515210 2.843734 0.000000 6 N 5.993975 5.175240 6.092208 3.092910 1.352373 7 N 7.660733 5.273976 5.430808 4.465015 2.190575 8 N 2.553193 5.243723 7.421105 2.764304 4.375743 9 N 9.348771 12.642916 13.125783 8.980159 10.105207 10 C 7.269251 5.813689 5.997083 4.049023 2.083767 11 C 6.607239 3.969481 5.092160 3.780472 1.344190 12 C 4.096479 3.020944 5.802513 2.419298 1.447680 13 C 4.035571 2.884095 4.879465 1.404490 2.488569 14 C 2.848939 2.997986 5.891211 2.441301 3.846219 15 C 3.717698 3.808911 5.631614 2.953925 5.045614 16 C 1.733246 4.215404 7.178860 2.944270 4.280145 17 C 1.718004 6.318878 9.539132 4.985196 5.940000 18 C 2.539593 6.326895 8.790329 4.077807 5.343194 19 C 8.191525 11.531856 12.232815 7.951215 9.114146 20 C 3.986038 7.607172 9.481926 4.744533 6.035753 21 C 4.704140 8.679802 10.819646 6.054217 7.004654 22 C 6.078459 9.902039 11.610340 6.935097 7.903144 23 C 6.760528 10.171936 11.195689 6.736986 7.951182 24 C 6.292537 9.279809 9.909108 5.591277 7.112413 25 C 4.975558 7.967250 8.981093 4.462865 6.106207 26 C 5.265262 2.373907 3.622799 2.358785 2.976013 27 C 6.429364 3.622456 2.346923 2.646205 3.596742 28 C 7.599792 4.074781 1.344910 4.030462 4.595827 29 C 7.843766 3.614740 2.351558 4.944156 5.068485 30 C 6.924112 2.342233 3.608193 4.795844 4.646592 31 C 5.600184 1.354611 4.065355 3.685080 3.637648 32 H 8.069903 6.888515 6.622840 4.775399 3.125346 33 H 6.765359 3.343081 4.897383 4.260456 2.133213 34 H 4.126715 4.781703 5.735685 0.974286 3.239248 35 H 2.848889 2.275641 6.230885 3.357453 4.114554 36 H 2.453891 7.229642 10.617990 6.047722 6.865192 37 H 4.432070 8.683792 11.342610 6.555454 7.250951 38 H 6.777104 10.756301 12.649419 7.951895 8.740764 39 H 7.115067 9.725086 9.753895 5.780476 7.444642 40 H 4.915172 7.361849 7.989312 3.627843 5.630838 41 H 6.571532 4.511251 2.587097 2.247630 3.718976 42 H 8.877957 4.500841 2.596548 5.987578 6.030320 43 H 7.363544 2.555060 4.506518 5.765275 5.380002 44 H 4.130756 2.333330 6.146636 3.360622 2.075333 45 H 3.542224 3.868175 6.737222 2.709375 2.045910 46 H 4.208239 4.652201 5.516907 2.616054 5.170201 47 H 3.467269 4.384541 6.609407 3.938495 5.954717 48 H 4.613307 3.474620 4.914357 3.348254 5.237495 6 7 8 9 10 6 N 0.000000 7 N 2.261267 0.000000 8 N 4.473828 6.432469 0.000000 9 N 9.129378 11.228128 7.624285 0.000000 10 C 1.320061 1.359394 5.760340 9.918321 0.000000 11 C 2.203412 1.321519 5.650162 11.284098 2.088204 12 C 2.438315 3.602072 3.345541 9.962038 3.475076 13 C 3.300724 4.376243 2.955542 9.967190 4.273418 14 C 4.630752 5.868296 2.474332 10.036634 5.727078 15 C 5.748669 6.878920 3.182390 10.375577 6.761646 16 C 4.757564 6.437139 1.302973 8.885033 6.016455 17 C 6.084359 8.071993 2.305127 7.760150 7.402424 18 C 5.281535 7.385231 1.379615 6.862011 6.588679 19 C 8.207256 10.361859 6.482066 1.159851 9.081277 20 C 5.646201 7.873615 2.463297 5.387428 6.877232 21 C 6.530970 8.781942 3.726233 4.831237 7.724047 22 C 7.238355 9.493831 4.870971 3.508760 8.325789 23 C 7.162488 9.378127 5.079531 2.595301 8.155668 24 C 6.363154 8.530494 4.247631 3.509199 7.354127 25 C 5.554058 7.739354 2.868601 4.831966 6.674609 26 C 3.993011 4.275888 4.420519 11.308060 4.589782 27 C 4.333053 4.332213 5.187266 11.481664 4.665346 28 C 5.394560 4.861425 6.538358 12.796125 5.475851 29 C 6.088184 5.318265 7.208823 13.881210 6.152856 30 C 5.852091 5.268671 6.681981 13.747141 6.095589 31 C 4.873010 4.766104 5.351317 12.525877 5.362764 32 H 2.099271 2.151308 6.394485 9.638867 1.080826 33 H 3.231598 2.148760 6.124033 12.220286 3.147809 34 H 3.267432 5.016741 1.925908 8.129233 4.390493 35 H 5.106431 6.100829 3.316513 10.930678 6.141627 36 H 6.956012 8.969716 3.347902 7.718456 8.263195 37 H 6.896241 9.101351 4.065631 5.634941 8.114422 38 H 8.056729 10.295966 5.827768 3.491445 9.114158 39 H 6.624409 8.678991 4.887821 3.492159 7.493419 40 H 5.166526 7.237117 2.525776 5.645432 6.257635 41 H 4.126100 4.412381 4.937405 10.680618 4.473043 42 H 7.024119 6.024872 8.283532 14.883672 6.960384 43 H 6.651081 5.945735 7.440832 14.656914 6.868852 44 H 3.262630 3.968666 4.036859 10.874833 4.124776 45 H 2.522466 4.196054 2.737556 9.113135 3.756026 46 H 5.645637 6.910555 3.002229 9.651931 6.643818 47 H 6.656653 7.875622 3.486728 10.576875 7.732745 48 H 6.074903 6.861150 4.184916 11.331815 6.939149 11 12 13 14 15 11 C 0.000000 12 C 2.522707 0.000000 13 C 3.346071 1.553546 0.000000 14 C 4.760438 2.549207 1.563785 0.000000 15 C 5.839048 3.921290 2.560245 1.535530 0.000000 16 C 5.443133 2.968104 2.521199 1.506496 2.487528 17 C 7.220879 4.774894 4.810144 3.917143 4.684024 18 C 6.668424 4.355210 4.256092 3.668862 4.359754 19 C 10.330181 8.891622 8.888762 8.909417 9.277520 20 C 7.372498 5.318607 5.261030 4.931380 5.495281 21 C 8.340822 6.338259 6.491561 6.137401 6.787226 22 C 9.211695 7.409841 7.553641 7.333922 7.902762 23 C 9.215355 7.603352 7.587471 7.528117 7.942901 24 C 8.348552 6.779852 6.569662 6.589338 6.879684 25 C 7.384481 5.594793 5.322167 5.229978 5.568511 26 C 3.218128 2.512392 1.526218 2.538062 3.003407 27 C 3.605815 3.567779 2.533148 3.629204 3.682196 28 C 4.237145 4.702479 3.806428 4.778951 4.684910 29 C 4.538959 5.064284 4.351039 5.133901 5.126195 30 C 4.231660 4.383325 3.849100 4.427736 4.658859 31 C 3.574965 3.107876 2.563050 3.125158 3.624978 32 H 3.131844 4.461717 5.201249 6.636738 7.616336 33 H 1.080499 2.854924 3.538787 4.812654 5.837767 34 H 4.375246 2.655386 1.924439 2.487814 3.075670 35 H 4.872425 2.749872 2.166429 1.092128 2.154551 36 H 8.144754 5.732824 5.869141 4.953822 5.683984 37 H 8.578757 6.487431 6.780678 6.303215 7.067052 38 H 10.039237 8.262055 8.509959 8.263251 8.883129 39 H 8.602402 7.243281 6.914540 7.064708 7.216866 40 H 6.852400 5.129662 4.619540 4.608741 4.789959 41 H 3.913203 3.807922 2.725405 3.871062 3.833006 42 H 5.362365 6.108835 5.433886 6.185562 6.094083 43 H 4.886328 5.066392 4.698389 5.102336 5.371900 44 H 2.733609 1.090358 2.190345 2.807760 4.226686 45 H 3.309047 1.090319 2.180530 2.762005 4.198796 46 H 6.023509 4.220552 2.781798 2.169513 1.092048 47 H 6.795197 4.715358 3.510888 2.171563 1.092353 48 H 5.800279 4.242379 2.824901 2.174080 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431283 0.000000 18 C 2.226528 1.365981 0.000000 19 C 7.734908 6.613536 5.702164 0.000000 20 C 3.596555 2.537459 1.474667 4.227577 0.000000 21 C 4.716805 3.034625 2.503478 3.719591 1.400252 22 C 5.972824 4.411466 3.775400 2.453575 2.420867 23 C 6.316435 5.202583 4.266722 1.435450 2.792127 24 C 5.538587 4.939296 3.764815 2.453781 2.421002 25 C 4.156001 3.756627 2.486903 3.720098 1.399882 26 C 3.866636 6.243093 5.748476 10.258839 6.749495 27 C 4.882138 7.240794 6.554811 10.498305 7.363914 28 C 6.137855 8.534706 7.908879 11.834141 8.745449 29 C 6.585833 8.991482 8.551325 12.879704 9.539207 30 C 5.874339 8.214279 7.955393 12.694092 9.079924 31 C 4.527918 6.848432 6.598277 11.451407 7.747356 32 H 6.812695 8.021891 7.119767 8.897086 7.199793 33 H 5.697679 7.609072 7.193456 11.235154 8.049831 34 H 2.452738 4.195014 3.175256 7.072131 3.772181 35 H 2.120057 4.267299 4.329075 9.790035 5.699040 36 H 3.489687 1.079778 2.208770 6.611192 2.939995 37 H 4.822653 2.753365 2.729122 4.584770 2.161147 38 H 6.859383 5.076935 4.648539 2.675425 3.403668 39 H 6.180118 5.875663 4.633429 2.675732 3.403987 40 H 3.778968 4.023120 2.686655 4.593565 2.150992 41 H 4.903971 7.143279 6.283259 9.740354 6.905310 42 H 7.651030 10.059302 9.629170 13.898343 10.611103 43 H 6.517984 8.773429 8.654981 13.585868 9.854579 44 H 3.356294 5.095621 4.951162 9.787783 6.059362 45 H 2.579695 3.931004 3.509089 8.029754 4.423298 46 H 2.771760 4.805759 4.202418 8.590947 5.103004 47 H 2.697462 4.501161 4.416875 9.468987 5.611962 48 H 3.440429 5.716566 5.412586 10.250051 6.538645 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407613 1.399684 0.000000 24 C 2.789259 2.426739 1.399160 0.000000 25 C 2.414437 2.789194 2.407570 1.386113 0.000000 26 C 8.005656 9.042274 8.998049 7.904892 6.702736 27 C 8.678650 9.580969 9.337604 8.131920 7.056748 28 C 10.061855 10.964267 10.698115 9.472287 8.421537 29 C 10.818129 11.820208 11.680924 10.510575 9.378352 30 C 10.293644 11.396263 11.419572 10.343336 9.121500 31 C 8.937178 10.064246 10.147744 9.122145 7.867899 32 H 7.957745 8.391473 8.115995 7.367446 6.879205 33 H 9.046778 10.005207 10.067722 9.183177 8.135773 34 H 5.091509 5.978271 5.818363 4.709409 3.526980 35 H 6.793177 8.061305 8.385678 7.534798 6.162580 36 H 2.942447 4.261750 5.272197 5.281391 4.281252 37 H 1.084406 2.133405 3.385682 3.873429 3.402024 38 H 2.146841 1.083868 2.157593 3.408525 3.873038 39 H 3.873241 3.408628 2.157048 1.083989 2.147638 40 H 3.395745 3.872745 3.390740 2.142413 1.083568 41 H 8.238759 9.026162 8.650859 7.392414 6.419056 42 H 11.896124 12.887053 12.719762 11.529767 10.419473 43 H 11.021292 12.176073 12.282732 11.252837 9.998272 44 H 6.996448 8.148808 8.469298 7.717599 6.493543 45 H 5.341376 6.428807 6.724447 6.024279 4.851693 46 H 6.461727 7.448993 7.319501 6.159898 4.928299 47 H 6.817260 7.974933 8.117941 7.145513 5.829042 48 H 7.844216 8.946442 8.938399 7.825081 6.542926 26 27 28 29 30 26 C 0.000000 27 C 1.393770 0.000000 28 C 2.405786 1.385307 0.000000 29 C 2.825226 2.428922 1.384938 0.000000 30 C 2.443029 2.785985 2.380706 1.390388 0.000000 31 C 1.394908 2.378996 2.720482 2.394062 1.384298 32 H 5.559955 5.493170 6.270290 7.037225 7.090586 33 H 3.049436 3.543409 3.917933 3.899004 3.444962 34 H 3.196659 3.609012 4.993355 5.876875 5.634840 35 H 2.758484 4.040204 4.998798 5.055968 4.099744 36 H 7.296733 8.315980 9.604866 10.031284 9.209603 37 H 8.304217 9.117942 10.486770 11.128662 10.479839 38 H 10.013547 10.597071 11.981244 12.807043 12.337370 39 H 8.132109 8.174699 9.462006 10.593086 10.567468 40 H 5.898532 6.137712 7.480760 8.486487 8.320668 41 H 2.146062 1.081637 2.146010 3.402922 3.867515 42 H 3.908199 3.404899 2.147707 1.083154 2.162195 43 H 3.410131 3.868878 3.377243 2.162198 1.083385 44 H 2.752727 3.993027 4.928539 4.987763 4.059074 45 H 3.461358 4.469092 5.689968 6.121573 5.430980 46 H 3.332314 3.678278 4.770573 5.476130 5.248285 47 H 4.010083 4.742878 5.666666 5.990007 5.425544 48 H 2.668691 3.205793 3.956629 4.270992 3.875623 31 32 33 34 35 31 C 0.000000 32 H 6.399649 0.000000 33 H 2.983118 4.162680 0.000000 34 H 4.434708 5.026473 4.939996 0.000000 35 H 2.824012 7.125649 4.717436 3.490679 0.000000 36 H 7.846090 8.835839 8.537843 5.235236 5.212372 37 H 9.101199 8.415233 9.218247 5.621875 6.805929 38 H 10.990715 9.137800 10.836863 6.998967 8.928004 39 H 9.422754 7.415667 9.463580 4.996226 8.072420 40 H 7.125091 6.526592 7.563827 2.752696 5.624211 41 H 3.367061 5.155549 4.126689 3.169429 4.522637 42 H 3.386769 7.795501 4.660948 6.930290 6.063265 43 H 2.135582 7.882939 3.960673 6.556417 4.572468 44 H 2.821753 5.160815 2.696189 3.633666 2.562342 45 H 4.113940 4.605290 3.796768 2.539883 3.070307 46 H 4.258888 7.390738 6.179914 2.647741 3.061446 47 H 4.432605 8.587097 6.757742 3.888872 2.512550 48 H 3.076673 7.833863 5.640245 3.742766 2.474210 36 37 38 39 40 36 H 0.000000 37 H 2.336375 0.000000 38 H 4.726629 2.457381 0.000000 39 H 6.291767 4.957378 4.303517 0.000000 40 H 4.747531 4.298169 4.956596 2.472073 0.000000 41 H 8.219004 8.789568 10.064589 7.332710 5.455293 42 H 11.095225 12.211726 13.878392 11.571509 9.507900 43 H 9.719715 11.123791 13.085408 11.529355 9.238960 44 H 5.985645 6.999662 8.944909 8.242475 6.076303 45 H 4.836430 5.446946 7.240739 6.598983 4.561710 46 H 5.816664 6.899093 8.475909 6.381262 4.041039 47 H 5.393198 7.007543 8.908722 7.556601 5.158294 48 H 6.714429 8.125805 9.936909 8.086224 5.700607 41 42 43 44 45 41 H 0.000000 42 H 4.287923 0.000000 43 H 4.950492 2.518448 0.000000 44 H 4.475856 5.984687 4.538850 0.000000 45 H 4.538437 7.176709 6.087562 1.771983 0.000000 46 H 3.517852 6.436027 6.082724 4.762007 4.411462 47 H 4.911716 6.909489 6.005985 4.906706 4.853198 48 H 3.563791 5.172248 4.573811 4.424042 4.756414 46 47 48 46 H 0.000000 47 H 1.775947 0.000000 48 H 1.774638 1.771157 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319026 0.0729727 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 3126.4735102904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4310534783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000324 -0.000087 0.000080 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3665 3664. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2370 82. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738095 A.U. after 6 cycles NFock= 6 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 0.000001797 -0.000001245 -0.000002045 2 9 0.000000612 -0.000000324 0.000006247 3 9 -0.000006416 0.000004928 0.000006659 4 8 -0.000022984 0.000008747 0.000030799 5 7 0.000011968 0.000008520 -0.000008098 6 7 -0.000022002 0.000029637 0.000003616 7 7 -0.000014675 0.000013961 -0.000015777 8 7 -0.000014701 0.000007462 -0.000026739 9 7 0.000011124 -0.000015756 0.000013013 10 6 0.000034323 -0.000042700 0.000013184 11 6 -0.000021067 -0.000003043 -0.000001630 12 6 0.000033420 -0.000009513 -0.000005805 13 6 0.000006860 0.000005199 -0.000027374 14 6 -0.000027843 -0.000013455 -0.000004341 15 6 0.000002444 -0.000011482 0.000000320 16 6 0.000015469 0.000010416 -0.000002551 17 6 -0.000012123 0.000012332 0.000004897 18 6 0.000008952 -0.000010087 0.000017028 19 6 -0.000014567 0.000020522 -0.000020546 20 6 0.000004989 -0.000003966 0.000001130 21 6 -0.000002503 -0.000001141 -0.000006500 22 6 0.000005506 -0.000001252 0.000010429 23 6 0.000011543 -0.000018348 -0.000005253 24 6 -0.000004901 -0.000016133 0.000009552 25 6 -0.000009940 0.000015101 0.000007393 26 6 -0.000002582 0.000006525 -0.000022020 27 6 -0.000019974 0.000015176 0.000008008 28 6 0.000019579 -0.000011192 -0.000011664 29 6 -0.000010206 -0.000003297 0.000001593 30 6 -0.000007924 0.000004779 -0.000005314 31 6 0.000018294 -0.000009043 0.000021834 32 1 0.000011183 -0.000002053 0.000003335 33 1 0.000008852 -0.000002967 0.000015442 34 1 0.000021575 -0.000007099 -0.000000594 35 1 0.000006090 -0.000007199 -0.000001451 36 1 -0.000001497 -0.000003829 -0.000001286 37 1 0.000007357 -0.000001880 -0.000002061 38 1 0.000004126 -0.000000525 -0.000004810 39 1 -0.000003710 0.000003714 0.000001976 40 1 -0.000007134 0.000002933 -0.000003129 41 1 -0.000003487 0.000001235 -0.000003882 42 1 0.000003544 0.000000138 -0.000004029 43 1 0.000000585 0.000003930 0.000000973 44 1 -0.000006721 -0.000000353 0.000001031 45 1 -0.000001409 0.000002181 -0.000003691 46 1 -0.000008052 0.000006107 -0.000002120 47 1 -0.000001205 0.000006446 0.000002794 48 1 -0.000002566 0.000007892 0.000011455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042700 RMS 0.000012032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000041810 RMS 0.000007670 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 DE= 4.53D-08 DEPred=-2.65D-10 R=-1.71D+02 Trust test=-1.71D+02 RLast= 1.79D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00108 0.00129 0.00248 0.00336 Eigenvalues --- 0.00534 0.00620 0.00776 0.00953 0.01317 Eigenvalues --- 0.01399 0.01600 0.01733 0.01880 0.01912 Eigenvalues --- 0.02031 0.02068 0.02077 0.02125 0.02144 Eigenvalues --- 0.02168 0.02178 0.02209 0.02230 0.02242 Eigenvalues --- 0.02292 0.02370 0.02379 0.02528 0.02687 Eigenvalues --- 0.02880 0.03111 0.03311 0.03553 0.03870 Eigenvalues --- 0.04473 0.04704 0.04948 0.05047 0.05370 Eigenvalues --- 0.05505 0.05562 0.05828 0.06811 0.07079 Eigenvalues --- 0.07659 0.08174 0.08750 0.09112 0.10753 Eigenvalues --- 0.11982 0.12722 0.12793 0.13618 0.14103 Eigenvalues --- 0.14819 0.14988 0.15233 0.15338 0.15611 Eigenvalues --- 0.15763 0.15867 0.15942 0.15986 0.16534 Eigenvalues --- 0.16822 0.17344 0.17636 0.18697 0.20006 Eigenvalues --- 0.20502 0.21247 0.21548 0.21643 0.22004 Eigenvalues --- 0.22456 0.22943 0.23098 0.23544 0.24048 Eigenvalues --- 0.24288 0.24553 0.24887 0.25277 0.26747 Eigenvalues --- 0.27779 0.28427 0.29160 0.29561 0.31030 Eigenvalues --- 0.31460 0.32481 0.32750 0.33657 0.34007 Eigenvalues --- 0.34291 0.34421 0.34594 0.35003 0.35180 Eigenvalues --- 0.35262 0.35426 0.35519 0.35546 0.35589 Eigenvalues --- 0.35742 0.36128 0.36313 0.36499 0.36888 Eigenvalues --- 0.37450 0.37683 0.39102 0.39579 0.40099 Eigenvalues --- 0.41707 0.42369 0.43222 0.43592 0.44558 Eigenvalues --- 0.45019 0.45893 0.46294 0.47404 0.47415 Eigenvalues --- 0.47875 0.48585 0.49407 0.50296 0.50763 Eigenvalues --- 0.51688 0.52755 0.54869 0.55983 0.60249 Eigenvalues --- 0.61076 0.64656 1.25739 Eigenvalue 1 is 1.97D-10 Eigenvector: D18 D19 D47 D41 D15 1 -0.23514 -0.21652 -0.21427 -0.21182 -0.18906 D45 D39 D46 D40 D16 1 -0.18254 -0.18009 -0.17501 -0.17256 -0.17045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 153 152 151 150 149 RFO step: Lambda=-2.95322389D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00385 0.37710 0.41682 0.21939 -0.01716 Iteration 1 RMS(Cart)= 0.00034048 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 3.27536 0.00000 0.00002 0.00000 0.00002 3.27538 R2 3.24656 0.00000 0.00001 0.00000 0.00001 3.24657 R3 2.55984 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54151 -0.00001 -0.00003 0.00000 -0.00003 2.54148 R5 2.65410 0.00000 -0.00002 0.00000 -0.00002 2.65408 R6 1.84113 0.00000 -0.00002 0.00000 -0.00002 1.84111 R7 2.55561 0.00000 -0.00003 0.00000 -0.00003 2.55559 R8 2.54015 -0.00002 -0.00003 0.00000 -0.00003 2.54012 R9 2.73572 0.00000 -0.00003 0.00000 -0.00003 2.73569 R10 2.49455 0.00000 -0.00001 0.00000 -0.00001 2.49454 R11 2.56888 0.00003 0.00009 0.00000 0.00009 2.56897 R12 2.49731 0.00001 0.00000 0.00000 0.00000 2.49731 R13 2.46226 -0.00001 -0.00003 0.00000 -0.00003 2.46223 R14 2.60710 0.00002 0.00006 0.00000 0.00006 2.60715 R15 2.19180 0.00002 0.00002 0.00000 0.00002 2.19182 R16 2.04247 0.00001 0.00002 0.00000 0.00002 2.04249 R17 2.04185 -0.00002 -0.00004 0.00000 -0.00004 2.04181 R18 2.93578 0.00000 0.00001 0.00000 0.00002 2.93579 R19 2.06048 0.00001 0.00002 0.00000 0.00002 2.06049 R20 2.06040 0.00000 -0.00001 0.00000 -0.00001 2.06039 R21 2.95513 0.00003 0.00010 0.00000 0.00010 2.95523 R22 2.88413 0.00001 0.00000 0.00000 0.00000 2.88413 R23 2.90173 -0.00001 -0.00003 0.00000 -0.00002 2.90171 R24 2.84686 -0.00001 -0.00003 0.00000 -0.00003 2.84684 R25 2.06382 -0.00001 -0.00003 0.00000 -0.00003 2.06379 R26 2.06367 -0.00001 -0.00003 0.00000 -0.00003 2.06364 R27 2.06425 0.00000 -0.00001 0.00000 -0.00001 2.06424 R28 2.06413 -0.00001 -0.00002 0.00000 -0.00002 2.06410 R29 2.58133 0.00001 0.00002 0.00000 0.00002 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00001 0.00002 0.00000 0.00002 2.78673 R32 2.71261 -0.00001 -0.00003 0.00000 -0.00003 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64539 -0.00002 -0.00003 0.00000 -0.00003 2.64536 R35 2.61839 0.00001 0.00002 0.00000 0.00002 2.61841 R36 2.04923 -0.00001 -0.00002 0.00000 -0.00002 2.04921 R37 2.64502 0.00000 0.00001 0.00000 0.00001 2.64503 R38 2.04821 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64403 -0.00001 -0.00003 0.00000 -0.00003 2.64400 R40 2.61937 0.00001 0.00001 0.00000 0.00001 2.61939 R41 2.04844 -0.00001 -0.00002 0.00000 -0.00002 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63384 -0.00002 -0.00004 0.00000 -0.00004 2.63380 R44 2.63599 -0.00002 -0.00005 0.00000 -0.00005 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61715 0.00001 0.00002 0.00000 0.00002 2.61717 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 2.61594 0.00001 0.00002 0.00000 0.00002 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00001 0.00001 0.00000 0.00001 1.56333 A2 1.86044 0.00004 0.00018 0.00000 0.00018 1.86062 A3 1.91278 0.00001 0.00001 0.00000 0.00001 1.91279 A4 2.11304 -0.00001 -0.00005 0.00000 -0.00005 2.11300 A5 2.25550 0.00000 0.00001 0.00000 0.00002 2.25552 A6 1.78834 0.00001 0.00004 0.00000 0.00004 1.78838 A7 1.78571 0.00000 0.00001 0.00000 0.00001 1.78572 A8 1.95764 0.00001 0.00002 0.00000 0.00002 1.95766 A9 2.00899 -0.00002 -0.00006 0.00000 -0.00006 2.00893 A10 2.12273 0.00001 0.00004 0.00000 0.00004 2.12277 A11 2.15145 0.00001 0.00002 0.00000 0.00002 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95445 0.00001 0.00004 0.00000 0.00004 1.95449 A16 1.90058 0.00000 0.00005 0.00000 0.00005 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93136 0.00000 -0.00001 0.00000 -0.00002 1.93134 A19 1.91790 0.00000 -0.00002 0.00000 -0.00002 1.91788 A20 1.89714 0.00000 -0.00006 0.00000 -0.00006 1.89708 A21 1.91362 -0.00002 -0.00009 0.00000 -0.00008 1.91354 A22 1.92946 0.00001 -0.00001 0.00000 -0.00001 1.92945 A23 1.86958 0.00001 0.00007 0.00000 0.00007 1.86964 A24 1.91499 0.00001 0.00002 0.00000 0.00002 1.91500 A25 1.90808 0.00000 0.00002 0.00000 0.00002 1.90809 A26 1.92754 -0.00001 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 -0.00001 0.00000 0.00000 1.94413 A28 1.92665 0.00000 -0.00002 0.00000 -0.00002 1.92663 A29 1.88487 0.00000 0.00002 0.00000 0.00002 1.88490 A30 1.91482 0.00000 0.00002 0.00000 0.00002 1.91484 A31 1.90226 0.00000 -0.00004 0.00000 -0.00004 1.90222 A32 1.88992 0.00000 0.00003 0.00000 0.00003 1.88995 A33 1.92282 0.00000 0.00004 0.00000 0.00004 1.92286 A34 1.92533 0.00000 -0.00003 0.00000 -0.00003 1.92531 A35 1.92888 -0.00001 -0.00011 0.00000 -0.00011 1.92877 A36 1.89862 0.00000 0.00004 0.00000 0.00005 1.89866 A37 1.89664 0.00000 0.00003 0.00000 0.00003 1.89668 A38 1.89080 0.00001 0.00002 0.00000 0.00002 1.89082 A39 1.98478 0.00000 -0.00001 0.00000 -0.00001 1.98478 A40 2.14642 0.00000 -0.00002 0.00000 -0.00002 2.14640 A41 2.15189 0.00001 0.00003 0.00000 0.00003 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 -0.00001 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99297 -0.00001 -0.00003 0.00000 -0.00003 1.99295 A46 2.08178 -0.00001 -0.00002 0.00000 -0.00002 2.08175 A47 2.20839 0.00002 0.00005 0.00000 0.00005 2.20844 A48 2.11327 0.00002 0.00009 0.00000 0.00009 2.11336 A49 2.09049 -0.00002 -0.00006 0.00000 -0.00006 2.09043 A50 2.07942 -0.00001 -0.00003 0.00000 -0.00003 2.07939 A51 2.10630 0.00000 0.00001 0.00000 0.00001 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07646 0.00000 -0.00001 0.00000 -0.00001 2.07645 A54 2.08793 0.00000 0.00001 0.00000 0.00001 2.08794 A55 2.09920 0.00000 0.00000 0.00000 0.00001 2.09921 A56 2.09601 0.00000 -0.00001 0.00000 -0.00002 2.09600 A57 2.09187 0.00000 -0.00003 0.00000 -0.00003 2.09185 A58 2.09280 0.00001 0.00005 0.00000 0.00005 2.09285 A59 2.09850 -0.00001 -0.00003 0.00000 -0.00003 2.09848 A60 2.08787 0.00000 0.00001 0.00000 0.00001 2.08788 A61 2.09573 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10630 0.00001 0.00003 0.00000 0.00003 2.10633 A64 2.08533 -0.00001 -0.00006 0.00000 -0.00006 2.08526 A65 2.09154 0.00000 0.00003 0.00000 0.00003 2.09157 A66 2.09921 0.00002 0.00004 0.00000 0.00004 2.09924 A67 2.13980 -0.00002 -0.00005 0.00000 -0.00005 2.13976 A68 2.04376 0.00000 0.00001 0.00000 0.00001 2.04377 A69 2.09300 0.00001 0.00003 0.00000 0.00003 2.09303 A70 2.08885 0.00000 -0.00001 0.00000 -0.00001 2.08884 A71 2.10132 -0.00001 -0.00003 0.00000 -0.00002 2.10130 A72 2.06888 0.00000 0.00002 0.00000 0.00002 2.06890 A73 2.07601 0.00001 0.00003 0.00000 0.00003 2.07604 A74 2.13829 -0.00001 -0.00004 0.00000 -0.00004 2.13825 A75 2.06199 0.00000 0.00002 0.00000 0.00002 2.06201 A76 2.10260 0.00000 -0.00005 0.00000 -0.00005 2.10255 A77 2.11860 0.00001 0.00003 0.00000 0.00003 2.11863 A78 2.08165 0.00000 -0.00002 0.00000 -0.00002 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08326 0.00000 0.00002 0.00000 0.00002 2.08327 A81 2.08378 -0.00001 -0.00001 0.00000 -0.00001 2.08377 A82 2.05169 0.00001 0.00001 0.00000 0.00001 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14158 -0.00001 -0.00008 0.00000 -0.00008 3.14150 A85 3.14176 0.00001 0.00013 0.00000 0.00013 3.14189 D1 0.00023 0.00000 0.00003 0.00000 0.00003 0.00026 D2 3.12773 0.00000 -0.00011 0.00000 -0.00011 3.12762 D3 0.00810 0.00000 -0.00003 0.00000 -0.00004 0.00807 D4 -3.11325 0.00000 0.00016 0.00000 0.00016 -3.11309 D5 1.26467 0.00000 -0.00018 -0.00001 -0.00019 1.26447 D6 -0.84881 0.00000 -0.00014 -0.00001 -0.00015 -0.84896 D7 -2.94982 0.00000 -0.00017 -0.00001 -0.00018 -2.95000 D8 0.00525 -0.00001 -0.00017 0.00000 -0.00017 0.00508 D9 3.08720 -0.00001 -0.00052 0.00000 -0.00052 3.08667 D10 -0.00618 0.00001 0.00010 0.00000 0.00009 -0.00608 D11 -3.14031 0.00001 0.00017 0.00000 0.00017 -3.14014 D12 -3.08181 0.00001 0.00049 0.00000 0.00049 -3.08132 D13 0.06724 0.00001 0.00056 0.00000 0.00057 0.06781 D14 -1.58293 0.00000 0.00033 0.00001 0.00034 -1.58259 D15 2.55867 0.00000 0.00029 0.00001 0.00030 2.55897 D16 0.51493 0.00000 0.00033 0.00001 0.00034 0.51527 D17 1.48610 0.00000 -0.00010 0.00001 -0.00009 1.48601 D18 -0.65548 0.00000 -0.00014 0.00001 -0.00013 -0.65561 D19 -2.69922 0.00000 -0.00010 0.00001 -0.00009 -2.69931 D20 -0.00281 0.00002 0.00019 0.00000 0.00019 -0.00262 D21 3.13199 0.00000 0.00001 0.00000 0.00001 3.13199 D22 -0.00072 -0.00001 -0.00014 0.00000 -0.00014 -0.00086 D23 -3.13539 0.00000 0.00005 0.00000 0.00005 -3.13534 D24 0.00410 0.00000 0.00002 0.00000 0.00002 0.00412 D25 3.13788 0.00000 -0.00006 0.00000 -0.00006 3.13782 D26 -0.00851 0.00000 -0.00002 0.00000 -0.00002 -0.00853 D27 -3.13596 0.00000 0.00013 0.00000 0.00012 -3.13584 D28 0.01516 0.00000 -0.00001 0.00000 -0.00001 0.01515 D29 -3.13621 0.00000 -0.00008 0.00000 -0.00008 -3.13630 D30 0.95294 0.00000 -0.00022 0.00000 -0.00022 0.95272 D31 3.07513 0.00000 -0.00028 0.00001 -0.00028 3.07485 D32 -1.09176 -0.00001 -0.00026 0.00000 -0.00026 -1.09203 D33 3.07695 0.00000 -0.00014 0.00000 -0.00014 3.07681 D34 -1.08405 0.00001 -0.00020 0.00000 -0.00020 -1.08425 D35 1.03224 0.00000 -0.00018 0.00000 -0.00018 1.03206 D36 -1.11099 0.00000 -0.00023 0.00000 -0.00023 -1.11123 D37 1.01120 0.00000 -0.00030 0.00000 -0.00029 1.01090 D38 3.12749 -0.00001 -0.00027 0.00000 -0.00028 3.12721 D39 -1.04239 -0.00001 0.00006 0.00001 0.00007 -1.04232 D40 1.08939 -0.00001 0.00007 0.00001 0.00007 1.08947 D41 -3.13070 -0.00001 0.00010 0.00001 0.00011 -3.13059 D42 3.12813 0.00000 0.00016 0.00000 0.00017 3.12830 D43 -1.02327 0.00001 0.00017 0.00000 0.00018 -1.02310 D44 1.03982 0.00001 0.00021 0.00000 0.00021 1.04003 D45 1.02360 0.00000 0.00013 0.00001 0.00014 1.02373 D46 -3.12781 0.00001 0.00014 0.00001 0.00015 -3.12766 D47 -1.06471 0.00001 0.00017 0.00001 0.00018 -1.06454 D48 -0.02876 0.00001 -0.00003 0.00000 -0.00002 -0.02879 D49 -3.13845 0.00001 -0.00004 0.00000 -0.00004 -3.13850 D50 2.04353 -0.00001 -0.00008 0.00001 -0.00008 2.04346 D51 -1.06616 -0.00001 -0.00010 0.00000 -0.00010 -1.06625 D52 -2.13099 0.00000 -0.00005 0.00000 -0.00005 -2.13104 D53 1.04250 0.00000 -0.00006 0.00000 -0.00006 1.04244 D54 1.00714 0.00000 -0.00010 0.00000 -0.00010 1.00705 D55 3.10355 0.00000 -0.00003 0.00000 -0.00004 3.10351 D56 -1.08907 0.00000 -0.00009 0.00000 -0.00009 -1.08917 D57 -1.13146 0.00000 -0.00008 0.00000 -0.00008 -1.13154 D58 0.96495 0.00000 -0.00002 0.00000 -0.00002 0.96493 D59 3.05551 0.00000 -0.00008 0.00000 -0.00008 3.05543 D60 3.08511 0.00000 -0.00010 0.00000 -0.00010 3.08501 D61 -1.10167 0.00000 -0.00004 0.00000 -0.00004 -1.10171 D62 0.98889 0.00000 -0.00010 0.00000 -0.00010 0.98880 D63 2.36970 0.00000 -0.00003 0.00000 -0.00003 2.36968 D64 -0.78732 0.00000 -0.00018 0.00000 -0.00019 -0.78751 D65 -1.76453 0.00000 -0.00003 0.00000 -0.00003 -1.76456 D66 1.36163 0.00000 -0.00019 0.00000 -0.00019 1.36144 D67 0.30971 0.00000 -0.00006 0.00000 -0.00006 0.30965 D68 -2.84732 0.00000 -0.00022 0.00000 -0.00022 -2.84753 D69 -0.01469 0.00000 0.00003 0.00000 0.00003 -0.01466 D70 3.13752 0.00000 0.00011 0.00000 0.00011 3.13764 D71 3.10463 0.00000 -0.00018 0.00000 -0.00018 3.10445 D72 -0.02635 0.00000 -0.00010 0.00000 -0.00010 -0.02644 D73 2.83171 0.00000 0.00025 0.00000 0.00025 2.83196 D74 -0.30765 0.00000 0.00024 -0.00001 0.00023 -0.30742 D75 -0.32099 0.00000 0.00017 -0.00001 0.00016 -0.32083 D76 2.82283 0.00000 0.00016 -0.00001 0.00015 2.82298 D77 3.13261 0.00000 -0.00002 0.00000 -0.00002 3.13260 D78 -0.02747 0.00000 -0.00006 0.00000 -0.00006 -0.02753 D79 -0.01120 0.00000 -0.00001 0.00000 0.00000 -0.01120 D80 3.11190 0.00000 -0.00005 0.00001 -0.00004 3.11186 D81 -3.13636 0.00000 0.00012 0.00000 0.00012 -3.13624 D82 -0.00121 0.00000 0.00005 0.00000 0.00005 -0.00116 D83 0.00742 0.00000 0.00011 0.00000 0.00011 0.00753 D84 -3.14062 0.00000 0.00004 -0.00001 0.00004 -3.14058 D85 0.00736 0.00000 -0.00009 0.00000 -0.00009 0.00728 D86 3.13929 0.00000 -0.00008 0.00000 -0.00008 3.13921 D87 -3.11599 0.00000 -0.00004 0.00000 -0.00005 -3.11603 D88 0.01594 0.00000 -0.00004 0.00000 -0.00004 0.01590 D89 3.13801 0.00000 -0.00004 0.00000 -0.00004 3.13797 D90 0.00032 0.00000 0.00007 0.00000 0.00007 0.00039 D91 0.00607 0.00000 -0.00005 0.00000 -0.00005 0.00602 D92 -3.13162 0.00000 0.00007 0.00000 0.00007 -3.13155 D93 3.14146 0.00000 0.00015 0.00000 0.00015 -3.14158 D94 0.00320 0.00000 -0.00002 0.00000 -0.00002 0.00318 D95 -0.00404 0.00000 0.00003 0.00000 0.00003 -0.00401 D96 3.14089 0.00000 -0.00014 0.00001 -0.00013 3.14076 D97 0.00011 0.00000 -0.00013 0.00000 -0.00013 -0.00002 D98 -3.13501 0.00000 -0.00006 0.00000 -0.00005 -3.13507 D99 3.13836 0.00000 0.00004 0.00000 0.00004 3.13840 D100 0.00324 0.00000 0.00011 0.00000 0.00011 0.00335 D101 -3.10951 0.00000 -0.00015 0.00000 -0.00015 -3.10966 D102 0.02728 0.00000 -0.00008 0.00000 -0.00008 0.02721 D103 0.00189 0.00000 -0.00013 0.00000 -0.00013 0.00176 D104 3.13869 0.00000 -0.00006 0.00000 -0.00006 3.13863 D105 -0.02226 0.00000 0.00012 0.00000 0.00012 -0.02214 D106 3.10851 0.00000 0.00022 0.00001 0.00022 3.10873 D107 -3.13290 0.00000 0.00010 0.00000 0.00010 -3.13280 D108 -0.00214 0.00000 0.00020 0.00000 0.00020 -0.00193 D109 3.13923 0.00000 -0.00006 0.00000 -0.00006 3.13917 D110 -0.00041 0.00000 -0.00003 0.00000 -0.00003 -0.00044 D111 0.00247 0.00000 -0.00014 0.00000 -0.00014 0.00233 D112 -3.13716 0.00000 -0.00010 0.00000 -0.00011 -3.13727 D113 -3.14059 0.00000 0.00017 0.00000 0.00017 -3.14042 D114 0.00056 0.00000 0.00007 0.00000 0.00007 0.00063 D115 -0.00096 0.00000 0.00013 0.00000 0.00013 -0.00083 D116 3.14019 0.00000 0.00004 0.00000 0.00004 3.14022 D117 0.00076 0.00000 -0.00007 0.00000 -0.00007 0.00069 D118 3.14128 0.00000 -0.00012 0.00000 -0.00012 3.14116 D119 -3.14039 0.00000 0.00003 0.00000 0.00003 -3.14036 D120 0.00014 0.00000 -0.00002 0.00000 -0.00002 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00081 0.00000 -0.00010 0.00000 -0.00010 0.00071 D123 -0.00878 0.00000 0.00005 0.00000 0.00005 -0.00873 D124 -3.13973 0.00000 -0.00005 0.00000 -0.00005 -3.13978 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002055 0.000006 NO RMS Displacement 0.000340 0.000004 NO Predicted change in Energy=-4.543817D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927707 6.677273 2 9 0 -2.006959 10.812358 2.835649 3 9 0 2.412105 9.469361 -0.000051 4 8 0 1.072985 8.393423 4.471285 5 7 0 1.117233 11.169748 5.084410 6 7 0 2.151828 10.906605 5.914617 7 7 0 2.699532 12.550999 4.462286 8 7 0 -0.511398 7.358179 6.486232 9 7 0 3.789818 4.281858 11.978549 10 6 0 3.071509 11.759437 5.503025 11 6 0 1.463936 12.145419 4.227284 12 6 0 -0.104885 10.396152 5.145338 13 6 0 -0.064475 9.169026 4.193467 14 6 0 -1.365204 8.319466 4.372184 15 6 0 -1.373792 7.104269 3.433548 16 6 0 -1.499402 7.859322 5.800379 17 6 0 -2.209266 7.235660 8.040554 18 6 0 -0.890954 7.007090 7.765333 19 6 0 2.997862 4.744212 11.268401 20 6 0 0.109676 6.428949 8.681390 21 6 0 -0.108388 6.398440 10.064219 22 6 0 0.832837 5.843592 10.916352 23 6 0 2.017512 5.316138 10.389599 24 6 0 2.251266 5.348866 9.010507 25 6 0 1.300578 5.902543 8.167320 26 6 0 0.062496 9.652376 2.751388 27 6 0 1.188022 9.325421 1.997181 28 6 0 1.313317 9.799625 0.701609 29 6 0 0.353018 10.600217 0.105824 30 6 0 -0.775523 10.932555 0.846866 31 6 0 -0.899209 10.457744 2.141305 32 1 0 4.042621 11.816782 5.974048 33 1 0 0.794383 12.524838 3.468885 34 1 0 0.904589 7.946442 5.320438 35 1 0 -2.219791 8.957073 4.135869 36 1 0 -2.757785 7.022045 8.945772 37 1 0 -1.011555 6.825569 10.485843 38 1 0 0.658257 5.825446 11.985908 39 1 0 3.169967 4.940348 8.605394 40 1 0 1.475382 5.924191 7.098164 41 1 0 1.961313 8.705379 2.430198 42 1 0 0.485529 10.953736 -0.909412 43 1 0 -1.558835 11.555833 0.432535 44 1 0 -0.946232 11.045158 4.900746 45 1 0 -0.210255 10.061461 6.177648 46 1 0 -0.494634 6.482326 3.614667 47 1 0 -2.270414 6.502934 3.599953 48 1 0 -1.365071 7.426687 2.389978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904220 0.000000 3 F 8.727973 5.419684 0.000000 4 O 4.649167 4.244127 4.789961 0.000000 5 N 5.471863 3.865906 5.515411 2.843565 0.000000 6 N 5.993644 5.175368 6.092348 3.092441 1.352358 7 N 7.660604 5.274455 5.430614 4.464434 2.190562 8 N 2.553183 5.243550 7.421310 2.764419 4.375569 9 N 9.348856 12.642890 13.126125 8.980265 10.105191 10 C 7.268985 5.814008 5.996925 4.048287 2.083786 11 C 6.607192 3.969990 5.092217 3.780193 1.344174 12 C 4.096426 3.020890 5.802518 2.419225 1.447666 13 C 4.035577 2.884000 4.879472 1.404478 2.488594 14 C 2.848917 2.997882 5.891245 2.441323 3.846280 15 C 3.717705 3.808977 5.631722 2.953902 5.045659 16 C 1.733256 4.215170 7.178935 2.944305 4.279989 17 C 1.718009 6.318601 9.539278 4.985306 5.939817 18 C 2.539609 6.326714 8.790573 4.077957 5.343022 19 C 8.191606 11.531779 12.233077 7.951269 9.114056 20 C 3.986074 7.607043 9.482231 4.744692 6.035612 21 C 4.704308 8.679831 10.820027 6.054462 7.004715 22 C 6.078622 9.902062 11.610692 6.935287 7.903187 23 C 6.760618 10.171871 11.195973 6.737081 7.951119 24 C 6.292515 9.279606 9.909314 5.591262 7.112168 25 C 4.975494 7.966982 8.981294 4.462842 6.105849 26 C 5.265220 2.373880 3.622786 2.358834 2.976219 27 C 6.429388 3.622419 2.346920 2.646326 3.596879 28 C 7.599750 4.074800 1.344893 4.030585 4.596154 29 C 7.843562 3.614754 2.351571 4.944244 5.068995 30 C 6.923839 2.342252 3.608210 4.795893 4.647103 31 C 5.599970 1.354613 4.065355 3.685075 3.637974 32 H 8.069577 6.888819 6.622599 4.774559 3.125380 33 H 6.765422 3.343814 4.897600 4.260401 2.133172 34 H 4.126963 4.781711 5.735808 0.974274 3.238924 35 H 2.848866 2.275511 6.230789 3.357467 4.114778 36 H 2.453893 7.229371 10.618139 6.047852 6.865079 37 H 4.432343 8.683937 11.343062 6.555790 7.251145 38 H 6.777322 10.756389 12.649795 7.952110 8.740875 39 H 7.114983 9.724764 9.753974 5.780305 7.444224 40 H 4.914960 7.361380 7.989389 3.627606 5.630217 41 H 6.571660 4.511202 2.587082 2.247772 3.718928 42 H 8.877734 4.500886 2.596537 5.987671 6.030888 43 H 7.363193 2.555099 4.506536 5.765312 5.380553 44 H 4.130790 2.333230 6.146493 3.360562 2.075365 45 H 3.541988 3.867939 6.737309 2.709379 2.045897 46 H 4.208331 4.652223 5.517037 2.616012 5.170124 47 H 3.467257 4.384598 6.609516 3.938462 5.954739 48 H 4.613217 3.474682 4.914450 3.348214 5.237586 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473348 6.432092 0.000000 9 N 9.129160 11.227717 7.624287 0.000000 10 C 1.320054 1.359439 5.759773 9.917790 0.000000 11 C 2.203394 1.321521 5.649997 11.283946 2.088249 12 C 2.438258 3.602039 3.345524 9.962232 3.475049 13 C 3.300535 4.376041 2.955618 9.967321 4.273121 14 C 4.630539 5.868225 2.474320 10.036599 5.726833 15 C 5.748343 6.878746 3.182306 10.375255 6.761214 16 C 4.757148 6.436876 1.302955 8.885037 6.016023 17 C 6.083961 8.071749 2.305143 7.760269 7.402040 18 C 5.281088 7.384893 1.379647 6.862048 6.588168 19 C 8.206940 10.361377 6.482042 1.159860 9.080659 20 C 5.645779 7.873226 2.463314 5.387458 6.876667 21 C 6.530798 8.781802 3.726326 4.831210 7.723764 22 C 7.238176 9.493621 4.871027 3.508705 8.325442 23 C 7.162181 9.377708 5.079527 2.595297 8.155098 24 C 6.362616 8.529829 4.247542 3.509262 7.353274 25 C 5.553371 7.738625 2.868482 4.832018 6.673670 26 C 3.993045 4.275880 4.420606 11.308222 4.589702 27 C 4.333055 4.331947 5.187451 11.481924 4.665072 28 C 5.394808 4.861517 6.538510 12.796413 5.475919 29 C 6.088650 5.318876 7.208859 13.881458 6.153353 30 C 5.852534 5.269405 6.681945 13.747308 6.096163 31 C 4.873211 4.766509 5.351271 12.525970 5.363037 32 H 2.099298 2.151368 6.393791 9.638103 1.080838 33 H 3.231554 2.148749 6.124036 12.220219 3.147835 34 H 3.266683 5.015994 1.926175 8.129217 4.389511 35 H 5.106434 6.101032 3.316516 10.930722 6.141679 36 H 6.955717 8.969575 3.347921 7.718644 8.262932 37 H 6.896227 9.101425 4.065798 5.634876 8.114366 38 H 8.056643 10.295861 5.827846 3.491331 9.113934 39 H 6.623678 8.678057 4.887658 3.492277 7.492287 40 H 5.165541 7.236089 2.525485 5.645532 6.256372 41 H 4.125877 4.411705 4.937678 10.680917 4.472367 42 H 7.024681 6.025628 8.283565 14.883945 6.961019 43 H 6.651597 5.946675 7.440745 14.657055 6.869600 44 H 3.262683 3.968802 4.036913 10.875095 4.124945 45 H 2.522477 4.196085 2.737452 9.113443 3.756090 46 H 5.645155 6.910134 3.002214 9.651586 6.643129 47 H 6.656290 7.875472 3.486573 10.576411 7.732311 48 H 6.074659 6.861052 4.184824 11.331528 6.938806 11 12 13 14 15 11 C 0.000000 12 C 2.522690 0.000000 13 C 3.346058 1.553554 0.000000 14 C 4.760562 2.549273 1.563838 0.000000 15 C 5.839171 3.921332 2.560275 1.535518 0.000000 16 C 5.443035 2.968039 2.521211 1.506480 2.487523 17 C 7.220746 4.774871 4.810209 3.917143 4.683992 18 C 6.668263 4.355229 4.256203 3.668883 4.359695 19 C 10.329963 8.891758 8.888846 8.909355 9.277184 20 C 7.372321 5.318683 5.261160 4.931387 5.495141 21 C 8.340850 6.338541 6.491826 6.137523 6.787137 22 C 9.211675 7.410110 7.553864 7.333995 7.902587 23 C 9.215186 7.603511 7.587587 7.528083 7.942607 24 C 8.348188 6.779828 6.569638 6.589185 6.879314 25 C 7.384042 5.594660 5.322104 5.229816 5.568213 26 C 3.218318 2.512412 1.526218 2.538101 3.003517 27 C 3.605812 3.567768 2.533156 3.629263 3.682331 28 C 4.237431 4.702539 3.806447 4.778961 4.684976 29 C 4.539628 5.064388 4.351027 5.133804 5.126137 30 C 4.232428 4.383418 3.849073 4.427621 4.658823 31 C 3.575474 3.107887 2.562995 3.125093 3.625040 32 H 3.131900 4.461699 5.200895 6.636396 7.615737 33 H 1.080477 2.854906 3.538945 4.812995 5.838219 34 H 4.374845 2.655330 1.924541 2.488030 3.075813 35 H 4.872757 2.750056 2.166479 1.092111 2.154495 36 H 8.144693 5.732867 5.869229 4.953815 5.683907 37 H 8.578952 6.487842 6.781058 6.303461 7.067089 38 H 10.039294 8.262392 8.510229 8.263372 8.882987 39 H 8.601828 7.243096 6.914364 7.064438 7.216391 40 H 6.851698 5.129250 4.619240 4.608388 4.789549 41 H 3.912899 3.807870 2.725418 3.871170 3.833171 42 H 5.363118 6.108968 5.433882 6.185455 6.093995 43 H 4.887217 5.066493 4.698359 5.102196 5.371848 44 H 2.733685 1.090366 2.190345 2.807902 4.226829 45 H 3.309036 1.090314 2.180520 2.761911 4.198677 46 H 6.023448 4.220532 2.781799 2.169518 1.092033 47 H 6.795333 4.715387 3.510907 2.171528 1.092348 48 H 5.800467 4.242382 2.824866 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431305 0.000000 18 C 2.226556 1.365993 0.000000 19 C 7.734892 6.613660 5.702192 0.000000 20 C 3.596571 2.537509 1.474676 4.227598 0.000000 21 C 4.716930 3.034773 2.503546 3.719585 1.400250 22 C 5.972913 4.411628 3.775461 2.453551 2.420880 23 C 6.316440 5.202715 4.266763 1.435437 2.792161 24 C 5.538485 4.939347 3.764799 2.453793 2.421013 25 C 4.155874 3.756632 2.486852 3.720108 1.399863 26 C 3.866641 6.243131 5.748587 10.258945 6.749639 27 C 4.882213 7.240927 6.555027 10.498501 7.364171 28 C 6.137884 8.534789 7.909062 11.834356 8.745691 29 C 6.585737 8.991412 8.551381 12.879873 9.539341 30 C 5.874186 8.214122 7.955363 12.694189 9.079968 31 C 4.527787 6.848300 6.598240 11.451441 7.747370 32 H 6.812170 8.021422 7.119129 8.896232 7.199062 33 H 5.697750 7.609039 7.193426 11.235031 8.049776 34 H 2.452979 4.195275 3.175511 7.072082 3.772356 35 H 2.120050 4.267310 4.329117 9.790052 5.699087 36 H 3.489707 1.079779 2.208781 6.611399 2.940067 37 H 4.822884 2.753566 2.729224 4.584744 2.161139 38 H 6.859512 5.077126 4.648611 2.675376 3.403674 39 H 6.179930 5.875684 4.633380 2.675761 3.403981 40 H 3.778666 4.023019 2.686509 4.593602 2.150938 41 H 4.904129 7.143522 6.283573 9.740591 6.905657 42 H 7.650925 10.059220 9.629223 13.898530 10.611241 43 H 6.517782 8.773193 8.654887 13.585937 9.854567 44 H 3.356321 5.095677 4.951253 9.787994 6.059505 45 H 2.579466 3.930854 3.509028 8.030001 4.423372 46 H 2.771825 4.805824 4.202437 8.590589 5.102913 47 H 2.697429 4.501062 4.416727 9.468523 5.611711 48 H 3.440357 5.716482 5.412513 10.249744 6.538518 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789164 2.407569 1.386120 0.000000 26 C 8.005923 9.042505 8.998184 7.904902 6.702717 27 C 8.678997 9.581279 9.337831 8.132048 7.056867 28 C 10.062195 10.964581 10.698350 9.472422 8.421654 29 C 10.818386 11.820459 11.681099 10.510634 9.378366 30 C 10.293827 11.396444 11.419674 10.343310 9.121418 31 C 8.937333 10.064385 10.147795 9.122065 7.867769 32 H 7.957312 8.390953 8.115204 7.366340 6.878042 33 H 9.046888 10.005264 10.067656 9.182955 8.135498 34 H 5.091748 5.978410 5.818376 4.709305 3.526907 35 H 6.793377 8.061468 8.385720 7.534694 6.162447 36 H 2.942637 4.261983 5.272402 5.281506 4.281306 37 H 1.084397 2.133401 3.385690 3.873405 3.401983 38 H 2.146847 1.083861 2.157584 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083568 41 H 8.239169 9.026522 8.651138 7.392613 6.419271 42 H 11.896388 12.887316 12.719951 11.529839 10.419497 43 H 11.021427 12.176216 12.282801 11.252774 9.998142 44 H 6.996816 8.149165 8.469531 7.717634 6.493470 45 H 5.341679 6.429135 6.724699 6.024344 4.851599 46 H 6.461652 7.448810 7.319193 6.159528 4.928041 47 H 6.817038 7.974622 8.117518 7.145037 5.828662 48 H 7.844139 8.946287 8.938134 7.824745 6.542659 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825211 2.428903 1.384949 0.000000 30 C 2.443019 2.785968 2.380732 1.390394 0.000000 31 C 1.394882 2.378962 2.720500 2.394067 1.384311 32 H 5.559818 5.492821 6.270297 7.037702 7.091146 33 H 3.049836 3.543605 3.918405 3.899891 3.446005 34 H 3.196771 3.609148 4.993488 5.876985 5.634935 35 H 2.758454 4.040155 4.998689 5.055743 4.099510 36 H 7.296781 8.316119 9.604949 10.031206 9.209437 37 H 8.304589 9.118375 10.487195 11.129008 10.480120 38 H 10.013824 10.597411 11.981594 12.807342 12.337607 39 H 8.131972 8.174683 9.462005 10.593018 10.567318 40 H 5.898311 6.137668 7.480720 8.486327 8.320398 41 H 2.146037 1.081635 2.145994 3.402902 3.867496 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377267 2.162204 1.083386 44 H 2.752656 3.992897 4.928455 4.987715 4.059035 45 H 3.461358 4.469143 5.690065 6.121649 5.430983 46 H 3.332396 3.678421 4.770647 5.476087 5.248253 47 H 4.010176 4.743004 5.666718 5.989913 5.425470 48 H 2.668756 3.205895 3.956664 4.270888 3.875548 31 32 33 34 35 31 C 0.000000 32 H 6.399889 0.000000 33 H 2.983890 4.162720 0.000000 34 H 4.434773 5.025334 4.939849 0.000000 35 H 2.823869 7.125633 4.717951 3.490893 0.000000 36 H 7.845961 8.835506 8.537852 5.235507 5.212383 37 H 9.101463 8.415057 9.218502 5.622221 6.806270 38 H 10.990909 9.137422 10.836977 6.999128 8.928234 39 H 9.422542 7.414233 9.463172 4.995946 8.072189 40 H 7.124762 6.525104 7.563331 2.752383 5.623866 41 H 3.367021 5.154759 4.126605 3.169565 4.522643 42 H 3.386795 7.796138 4.661892 6.930401 6.063026 43 H 2.135604 7.883703 3.961821 6.556505 4.572210 44 H 2.821663 5.161010 2.696186 3.633693 2.562634 45 H 4.113851 4.605384 3.796699 2.539881 3.070305 46 H 4.258923 7.389843 6.180192 2.647851 3.061403 47 H 4.432649 8.586484 6.758216 3.889013 2.512482 48 H 3.076715 7.833366 5.640783 3.742873 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726903 2.457380 0.000000 39 H 6.291865 4.957346 4.303482 0.000000 40 H 4.747487 4.298105 4.956560 2.472106 0.000000 41 H 8.219258 8.790054 10.064967 7.332759 5.455369 42 H 11.095131 12.212078 13.878705 11.571456 9.507755 43 H 9.719461 11.124024 13.085613 11.529174 9.238641 44 H 5.985766 7.000179 8.945350 8.242343 6.075950 45 H 4.836369 5.447349 7.241133 6.598913 4.561329 46 H 5.816685 6.899136 8.475749 6.380780 4.040696 47 H 5.393031 7.007446 8.908442 7.556048 5.157849 48 H 6.714300 8.125844 9.936785 8.085781 5.700235 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950474 2.518485 0.000000 44 H 4.475711 5.984667 4.538831 0.000000 45 H 4.538508 7.176816 6.087540 1.771948 0.000000 46 H 3.518041 6.435956 6.082678 4.762077 4.411344 47 H 4.911884 6.909358 6.005886 4.906865 4.853028 48 H 3.563917 5.172115 4.573727 4.424107 4.756268 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729731 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765257509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4340695050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000315 0.000091 -0.000084 Rot= 1.000000 -0.000002 -0.000003 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3287 3002. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 6 cycles NFock= 6 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 0.000000638 0.000001897 0.000001612 2 9 0.000000187 0.000002143 0.000001405 3 9 -0.000001577 -0.000000595 -0.000000606 4 8 -0.000000597 -0.000000239 0.000000586 5 7 0.000002474 0.000000358 0.000000085 6 7 0.000001591 -0.000002275 0.000000377 7 7 0.000001684 -0.000001476 -0.000000871 8 7 -0.000000354 0.000001022 -0.000001012 9 7 0.000000139 -0.000003022 -0.000001986 10 6 0.000001796 -0.000001386 -0.000000770 11 6 0.000001408 -0.000000161 0.000000246 12 6 0.000001408 -0.000000148 -0.000000067 13 6 -0.000001650 0.000000247 -0.000000069 14 6 -0.000000153 0.000001153 0.000000321 15 6 -0.000001493 0.000001809 0.000000834 16 6 0.000000195 0.000000819 0.000000191 17 6 -0.000000593 0.000001175 0.000000960 18 6 -0.000000536 0.000000123 0.000001249 19 6 -0.000001092 -0.000002329 -0.000001978 20 6 0.000000229 -0.000000522 0.000000200 21 6 0.000000620 -0.000000513 0.000000044 22 6 0.000000554 -0.000001051 -0.000000849 23 6 0.000000553 -0.000002000 -0.000001459 24 6 -0.000000765 -0.000001737 -0.000000742 25 6 -0.000000537 -0.000001196 -0.000000483 26 6 0.000000140 -0.000000080 0.000000545 27 6 -0.000000760 -0.000000201 -0.000000111 28 6 -0.000001823 0.000000587 -0.000000599 29 6 -0.000000127 0.000000407 0.000000523 30 6 -0.000000144 0.000001256 0.000000652 31 6 -0.000000239 0.000001005 0.000000481 32 1 0.000002379 -0.000002496 -0.000000973 33 1 0.000002034 -0.000000074 0.000000356 34 1 -0.000000241 -0.000000275 -0.000000729 35 1 -0.000000271 0.000001849 0.000001054 36 1 0.000000614 0.000001526 0.000000906 37 1 0.000000979 0.000000263 0.000000366 38 1 0.000000838 -0.000001062 -0.000000416 39 1 -0.000000947 -0.000002114 -0.000001627 40 1 -0.000000899 -0.000000860 -0.000000954 41 1 -0.000001207 -0.000000361 -0.000000836 42 1 -0.000001003 0.000000800 0.000000403 43 1 -0.000000136 0.000001978 0.000001237 44 1 0.000001174 0.000001260 0.000000858 45 1 0.000001460 0.000000000 0.000000345 46 1 -0.000002200 0.000000945 0.000000089 47 1 -0.000001947 0.000002040 0.000000885 48 1 -0.000001805 0.000001513 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003022 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 0.000001436 RMS 0.000000226 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 DE= -4.53D-08 DEPred=-4.54D-08 R= 9.98D-01 Trust test= 9.98D-01 RLast= 1.79D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00225 0.00439 0.00480 0.00565 Eigenvalues --- 0.00719 0.00823 0.00927 0.01192 0.01523 Eigenvalues --- 0.01633 0.01761 0.01854 0.01873 0.01929 Eigenvalues --- 0.01967 0.02092 0.02106 0.02149 0.02167 Eigenvalues --- 0.02191 0.02213 0.02242 0.02292 0.02331 Eigenvalues --- 0.02402 0.02502 0.02515 0.02694 0.02792 Eigenvalues --- 0.03155 0.03257 0.03523 0.04339 0.04431 Eigenvalues --- 0.04826 0.05127 0.05162 0.05348 0.05430 Eigenvalues --- 0.05549 0.05723 0.06195 0.07202 0.07512 Eigenvalues --- 0.08088 0.08315 0.08970 0.09160 0.09756 Eigenvalues --- 0.11610 0.12674 0.12983 0.13796 0.14314 Eigenvalues --- 0.14614 0.14989 0.15330 0.15457 0.15564 Eigenvalues --- 0.15830 0.15949 0.15975 0.16288 0.16756 Eigenvalues --- 0.17551 0.17914 0.18307 0.19593 0.19941 Eigenvalues --- 0.20382 0.21004 0.21431 0.22044 0.22323 Eigenvalues --- 0.22528 0.23131 0.23406 0.23992 0.24291 Eigenvalues --- 0.24494 0.24884 0.25602 0.26445 0.26958 Eigenvalues --- 0.27614 0.28343 0.29262 0.30106 0.30879 Eigenvalues --- 0.31957 0.32120 0.32989 0.33546 0.33923 Eigenvalues --- 0.34438 0.34593 0.34621 0.34793 0.35251 Eigenvalues --- 0.35402 0.35466 0.35534 0.35574 0.35621 Eigenvalues --- 0.35772 0.35881 0.36260 0.36371 0.37050 Eigenvalues --- 0.37753 0.38353 0.38651 0.38753 0.40491 Eigenvalues --- 0.41661 0.42526 0.43314 0.43455 0.44173 Eigenvalues --- 0.44577 0.45813 0.46099 0.46793 0.47680 Eigenvalues --- 0.48354 0.49007 0.49630 0.50129 0.50995 Eigenvalues --- 0.52138 0.52390 0.53694 0.56198 0.60007 Eigenvalues --- 0.60425 0.63242 1.26366 Eigenvalue 1 is 1.61D-09 Eigenvector: D13 D73 D74 D98 D75 1 -0.26002 -0.20898 -0.18482 0.18048 -0.17709 D72 D82 D59 D76 D58 1 -0.17516 -0.16893 0.15478 -0.15293 0.15071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 154 153 152 151 150 RFO step: Lambda=-2.74736775D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11373 0.00343 0.24124 0.29744 0.34417 Iteration 1 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95523 0.00000 0.00000 0.00000 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 -0.00001 3.14188 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26447 0.00000 0.00001 0.00000 0.00000 1.26448 D6 -0.84896 0.00000 0.00001 0.00000 0.00001 -0.84896 D7 -2.95000 0.00000 0.00001 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 -0.00001 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 -0.00001 0.06780 D14 -1.58259 0.00000 0.00000 0.00000 0.00000 -1.58260 D15 2.55897 0.00000 -0.00001 0.00000 -0.00001 2.55896 D16 0.51527 0.00000 -0.00001 0.00000 -0.00001 0.51526 D17 1.48601 0.00000 0.00000 0.00000 -0.00001 1.48600 D18 -0.65561 0.00000 -0.00001 0.00000 -0.00001 -0.65562 D19 -2.69931 0.00000 -0.00001 0.00000 -0.00001 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00001 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95272 0.00000 0.00000 0.00000 0.00000 0.95272 D31 3.07485 0.00000 0.00000 0.00000 0.00000 3.07485 D32 -1.09203 0.00000 0.00000 0.00000 0.00000 -1.09203 D33 3.07681 0.00000 0.00000 0.00000 0.00000 3.07681 D34 -1.08425 0.00000 0.00000 0.00000 0.00000 -1.08425 D35 1.03206 0.00000 0.00000 0.00000 0.00000 1.03206 D36 -1.11123 0.00000 0.00000 0.00000 0.00000 -1.11123 D37 1.01090 0.00000 0.00000 0.00000 0.00000 1.01090 D38 3.12721 0.00000 0.00000 0.00000 0.00000 3.12721 D39 -1.04232 0.00000 -0.00001 0.00000 -0.00001 -1.04233 D40 1.08947 0.00000 -0.00001 0.00000 -0.00001 1.08946 D41 -3.13059 0.00000 -0.00001 0.00000 -0.00001 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 -0.00001 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 -0.00001 1.04002 D45 1.02373 0.00000 -0.00001 0.00000 -0.00001 1.02372 D46 -3.12766 0.00000 -0.00001 0.00000 -0.00001 -3.12767 D47 -1.06454 0.00000 -0.00001 0.00000 -0.00001 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04346 0.00000 -0.00001 0.00000 -0.00001 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 -0.00001 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00001 1.00705 D55 3.10351 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08917 0.00000 0.00000 0.00000 0.00001 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00001 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00001 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00001 3.05544 D60 3.08501 0.00000 0.00000 0.00000 0.00001 3.08502 D61 -1.10171 0.00000 0.00000 0.00000 0.00001 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00001 0.98880 D63 2.36968 0.00000 0.00000 0.00001 0.00001 2.36969 D64 -0.78751 0.00000 0.00000 0.00001 0.00000 -0.78750 D65 -1.76456 0.00000 0.00000 0.00001 0.00001 -1.76456 D66 1.36144 0.00000 0.00000 0.00001 0.00000 1.36144 D67 0.30965 0.00000 0.00000 0.00001 0.00001 0.30966 D68 -2.84753 0.00000 0.00000 0.00001 0.00000 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83196 0.00000 0.00001 -0.00001 0.00000 2.83195 D74 -0.30742 0.00000 0.00001 -0.00001 0.00000 -0.30742 D75 -0.32083 0.00000 0.00001 -0.00001 0.00000 -0.32083 D76 2.82298 0.00000 0.00001 -0.00001 0.00000 2.82298 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14076 0.00000 -0.00001 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.443344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927702 6.677276 2 9 0 -2.006962 10.812357 2.835641 3 9 0 2.412109 9.469352 -0.000044 4 8 0 1.072979 8.393428 4.471292 5 7 0 1.117235 11.169750 5.084411 6 7 0 2.151823 10.906607 5.914626 7 7 0 2.699540 12.550992 4.462286 8 7 0 -0.511400 7.358182 6.486235 9 7 0 3.789831 4.281872 11.978542 10 6 0 3.071508 11.759435 5.503033 11 6 0 1.463945 12.145416 4.227282 12 6 0 -0.104886 10.396158 5.145336 13 6 0 -0.064481 9.169030 4.193468 14 6 0 -1.365210 8.319474 4.372187 15 6 0 -1.373802 7.104280 3.433549 16 6 0 -1.499403 7.859326 5.800382 17 6 0 -2.209272 7.235649 8.040553 18 6 0 -0.890958 7.007085 7.765334 19 6 0 2.997868 4.744218 11.268396 20 6 0 0.109675 6.428945 8.681390 21 6 0 -0.108390 6.398430 10.064219 22 6 0 0.832837 5.843583 10.916349 23 6 0 2.017516 5.316139 10.389595 24 6 0 2.251272 5.348876 9.010504 25 6 0 1.300581 5.902549 8.167319 26 6 0 0.062493 9.652373 2.751388 27 6 0 1.188021 9.325417 1.997184 28 6 0 1.313320 9.799619 0.701612 29 6 0 0.353024 10.600210 0.105823 30 6 0 -0.775520 10.932548 0.846860 31 6 0 -0.899211 10.457739 2.141299 32 1 0 4.042619 11.816779 5.974060 33 1 0 0.794399 12.524828 3.468872 34 1 0 0.904583 7.946446 5.320445 35 1 0 -2.219797 8.957083 4.135877 36 1 0 -2.757789 7.022027 8.945770 37 1 0 -1.011558 6.825555 10.485844 38 1 0 0.658258 5.825433 11.985905 39 1 0 3.169978 4.940368 8.605391 40 1 0 1.475385 5.924202 7.098162 41 1 0 1.961313 8.705378 2.430203 42 1 0 0.485538 10.953728 -0.909413 43 1 0 -1.558831 11.555827 0.432527 44 1 0 -0.946231 11.045169 4.900746 45 1 0 -0.210256 10.061465 6.177646 46 1 0 -0.494647 6.482334 3.614670 47 1 0 -2.270426 6.502949 3.599952 48 1 0 -1.365076 7.426699 2.389979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904231 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649163 4.244126 4.789962 0.000000 5 N 5.471872 3.865916 5.515410 2.843561 0.000000 6 N 5.993646 5.175377 6.092354 3.092441 1.352358 7 N 7.660612 5.274466 5.430609 4.464429 2.190561 8 N 2.553183 5.243554 7.421304 2.764413 4.375570 9 N 9.348854 12.642890 13.126103 8.980254 10.105180 10 C 7.268989 5.814017 5.996928 4.048286 2.083784 11 C 6.607203 3.970000 5.092212 3.780187 1.344173 12 C 4.096436 3.020895 5.802515 2.419221 1.447667 13 C 4.035578 2.883999 4.879472 1.404478 2.488597 14 C 2.848917 2.997880 5.891245 2.441322 3.846280 15 C 3.717701 3.808966 5.631718 2.953903 5.045657 16 C 1.733257 4.215175 7.178932 2.944298 4.279991 17 C 1.718008 6.318614 9.539277 4.985303 5.939830 18 C 2.539608 6.326724 8.790570 4.077954 5.343030 19 C 8.191604 11.531782 12.233060 7.951261 9.114050 20 C 3.986073 7.607052 9.482224 4.744688 6.035617 21 C 4.704308 8.679842 10.820022 6.054459 7.004723 22 C 6.078622 9.902072 11.610683 6.935282 7.903192 23 C 6.760617 10.171876 11.195958 6.737074 7.951116 24 C 6.292515 9.279607 9.909297 5.591253 7.112160 25 C 4.975494 7.966985 8.981281 4.462834 6.105845 26 C 5.265223 2.373880 3.622785 2.358833 2.976224 27 C 6.429389 3.622419 2.346920 2.646327 3.596880 28 C 7.599753 4.074800 1.344892 4.030587 4.596155 29 C 7.843569 3.614754 2.351570 4.944244 5.068998 30 C 6.923848 2.342252 3.608209 4.795893 4.647109 31 C 5.599977 1.354613 4.065354 3.685075 3.637983 32 H 8.069579 6.888829 6.622605 4.774558 3.125379 33 H 6.765437 3.343825 4.897581 4.260390 2.133173 34 H 4.126959 4.781714 5.735808 0.974274 3.238924 35 H 2.848866 2.275512 6.230796 3.357466 4.114778 36 H 2.453894 7.229386 10.618138 6.047848 6.865094 37 H 4.432344 8.683952 11.343061 6.555788 7.251157 38 H 6.777322 10.756400 12.649787 7.952106 8.740881 39 H 7.114983 9.724761 9.753952 5.780294 7.444209 40 H 4.914958 7.361378 7.989373 3.627596 5.630208 41 H 6.571661 4.511202 2.587079 2.247776 3.718927 42 H 8.877741 4.500886 2.596536 5.987672 6.030890 43 H 7.363203 2.555098 4.506536 5.765312 5.380559 44 H 4.130805 2.333240 6.146495 3.360561 2.075367 45 H 3.541996 3.867943 6.737303 2.709369 2.045896 46 H 4.208321 4.652213 5.517034 2.616014 5.170124 47 H 3.467251 4.384585 6.609512 3.938464 5.954738 48 H 4.613216 3.474667 4.914445 3.348215 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473344 6.432089 0.000000 9 N 9.129143 11.227696 7.624284 0.000000 10 C 1.320055 1.359439 5.759769 9.917769 0.000000 11 C 2.203396 1.321520 5.649996 11.283931 2.088249 12 C 2.438258 3.602038 3.345528 9.962229 3.475048 13 C 3.300540 4.376042 2.955619 9.967317 4.273124 14 C 4.630539 5.868224 2.474322 10.036598 5.726833 15 C 5.748344 6.878741 3.182309 10.375258 6.761214 16 C 4.757145 6.436875 1.302954 8.885034 6.016021 17 C 6.083967 8.071759 2.305144 7.760269 7.402046 18 C 5.281090 7.384897 1.379649 6.862047 6.588170 19 C 8.206930 10.361363 6.482040 1.159860 9.080645 20 C 5.645778 7.873226 2.463315 5.387456 6.876666 21 C 6.530800 8.781807 3.726327 4.831208 7.723765 22 C 7.238175 9.493621 4.871027 3.508704 8.325440 23 C 7.162173 9.377699 5.079525 2.595296 8.155088 24 C 6.362604 8.529812 4.247541 3.509261 7.353259 25 C 5.553363 7.738614 2.868482 4.832016 6.673659 26 C 3.993053 4.275884 4.420604 11.308213 4.589710 27 C 4.333062 4.331946 5.187448 11.481910 4.665077 28 C 5.394815 4.861516 6.538507 12.796397 5.475925 29 C 6.088658 5.318878 7.208858 13.881444 6.153360 30 C 5.852543 5.269413 6.681946 13.747300 6.096172 31 C 4.873221 4.766518 5.351272 12.525964 5.363047 32 H 2.099298 2.151369 6.393785 9.638077 1.080838 33 H 3.231555 2.148748 6.124036 12.220205 3.147834 34 H 3.266683 5.015990 1.926168 8.129207 4.389510 35 H 5.106433 6.101033 3.316517 10.930719 6.141678 36 H 6.955724 8.969588 3.347922 7.718645 8.262940 37 H 6.896231 9.101435 4.065800 5.634874 8.114371 38 H 8.056643 10.295864 5.827846 3.491330 9.113934 39 H 6.623660 8.678031 4.887657 3.492275 7.492263 40 H 5.165529 7.236072 2.525484 5.645530 6.256356 41 H 4.125883 4.411699 4.937675 10.680901 4.472369 42 H 7.024687 6.025630 8.283564 14.883930 6.961025 43 H 6.651605 5.946683 7.440746 14.657048 6.869609 44 H 3.262682 3.968803 4.036920 10.875093 4.124943 45 H 2.522472 4.196083 2.737453 9.113440 3.756086 46 H 5.645157 6.910130 3.002212 9.651587 6.643130 47 H 6.656291 7.875468 3.486578 10.576420 7.732311 48 H 6.074659 6.861045 4.184826 11.331529 6.938803 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346058 1.553554 0.000000 14 C 4.760561 2.549272 1.563835 0.000000 15 C 5.839166 3.921329 2.560271 1.535517 0.000000 16 C 5.443036 2.968043 2.521209 1.506481 2.487522 17 C 7.220760 4.774886 4.810213 3.917145 4.683989 18 C 6.668270 4.355240 4.256207 3.668886 4.359696 19 C 10.329954 8.891759 8.888844 8.909355 9.277188 20 C 7.372324 5.318693 5.261163 4.931391 5.495144 21 C 8.340858 6.338552 6.491830 6.137526 6.787140 22 C 9.211678 7.410118 7.553867 7.333997 7.902589 23 C 9.215181 7.603515 7.587586 7.528084 7.942610 24 C 8.348176 6.779827 6.569636 6.589186 6.879319 25 C 7.384035 5.594662 5.322103 5.229818 5.568218 26 C 3.218321 2.512413 1.526217 2.538098 3.003508 27 C 3.605810 3.567766 2.533157 3.629263 3.682326 28 C 4.237428 4.702537 3.806447 4.778962 4.684971 29 C 4.539629 5.064387 4.351027 5.133805 5.126131 30 C 4.232434 4.383419 3.849073 4.427620 4.658813 31 C 3.575483 3.107890 2.562994 3.125090 3.625028 32 H 3.131900 4.461698 5.200899 6.636396 7.615737 33 H 1.080477 2.854906 3.538941 4.812992 5.838209 34 H 4.374842 2.655331 1.924545 2.488031 3.075817 35 H 4.872758 2.750053 2.166477 1.092111 2.154495 36 H 8.144709 5.732883 5.869233 4.953817 5.683904 37 H 8.578965 6.487857 6.781064 6.303465 7.067091 38 H 10.039300 8.262402 8.510232 8.263374 8.882989 39 H 8.601808 7.243090 6.914359 7.064439 7.216398 40 H 6.851685 5.129247 4.619236 4.608389 4.789555 41 H 3.912893 3.807869 2.725421 3.871173 3.833172 42 H 5.363118 6.108967 5.433881 6.185456 6.093990 43 H 4.887224 5.066494 4.698357 5.102194 5.371837 44 H 2.733687 1.090367 2.190348 2.807905 4.226829 45 H 3.309036 1.090314 2.180516 2.761907 4.198672 46 H 6.023444 4.220530 2.781795 2.169516 1.092033 47 H 6.795329 4.715384 3.510903 2.171527 1.092348 48 H 5.800459 4.242376 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734890 6.613660 5.702191 0.000000 20 C 3.596572 2.537510 1.474677 4.227596 0.000000 21 C 4.716931 3.034775 2.503546 3.719583 1.400250 22 C 5.972913 4.411630 3.775461 2.453548 2.420879 23 C 6.316439 5.202716 4.266763 1.435435 2.792160 24 C 5.538484 4.939349 3.764800 2.453792 2.421013 25 C 4.155873 3.756633 2.486853 3.720107 1.399864 26 C 3.866639 6.243135 5.748589 10.258939 6.749639 27 C 4.882211 7.240928 6.555026 10.498490 7.364169 28 C 6.137883 8.534791 7.909062 11.834345 8.745688 29 C 6.585737 8.991417 8.551384 12.879864 9.539341 30 C 5.874188 8.214130 7.955368 12.694184 9.079971 31 C 4.527788 6.848308 6.598246 11.451438 7.747374 32 H 6.812166 8.021427 7.119130 8.896214 7.199058 33 H 5.697752 7.609056 7.193435 11.235023 8.049782 34 H 2.452973 4.195272 3.175508 7.072074 3.772352 35 H 2.120051 4.267311 4.329118 9.790051 5.699089 36 H 3.489709 1.079779 2.208780 6.611399 2.940067 37 H 4.822886 2.753569 2.729225 4.584741 2.161139 38 H 6.859513 5.077128 4.648611 2.675373 3.403673 39 H 6.179928 5.875686 4.633381 2.675761 3.403981 40 H 3.778664 4.023020 2.686510 4.593601 2.150938 41 H 4.904127 7.143522 6.283572 9.740580 6.905653 42 H 7.650926 10.059225 9.629225 13.898520 10.611241 43 H 6.517785 8.773202 8.654893 13.585933 9.854571 44 H 3.356328 5.095695 4.951267 9.787996 6.059516 45 H 2.579466 3.930868 3.509038 8.030001 4.423380 46 H 2.771819 4.805816 4.202433 8.590590 5.102912 47 H 2.697429 4.501059 4.416729 9.468532 5.611717 48 H 3.440357 5.716482 5.412514 10.249746 6.538521 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005925 9.042505 8.998180 7.904895 6.702712 27 C 8.678996 9.581275 9.337822 8.132037 7.056859 28 C 10.062194 10.964577 10.698341 9.472410 8.421645 29 C 10.818388 11.820457 11.681092 10.510623 9.378359 30 C 10.293833 11.396447 11.419671 10.343304 9.121415 31 C 8.937339 10.064389 10.147794 9.122060 7.867766 32 H 7.957310 8.390947 8.115190 7.366321 6.878029 33 H 9.046899 10.005270 10.067652 9.182943 8.135491 34 H 5.091744 5.978405 5.818369 4.709297 3.526900 35 H 6.793378 8.061468 8.385719 7.534693 6.162448 36 H 2.942638 4.261985 5.272403 5.281508 4.281307 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390748 2.142440 1.083569 41 H 8.239167 9.026517 8.651128 7.392600 6.419261 42 H 11.896390 12.887314 12.719943 11.529828 10.419490 43 H 11.021434 12.176220 12.282800 11.252769 9.998140 44 H 6.996829 8.149176 8.469536 7.717635 6.493474 45 H 5.341690 6.429143 6.724701 6.024342 4.851599 46 H 6.461650 7.448808 7.319193 6.159531 4.928043 47 H 6.817043 7.974627 8.117525 7.145048 5.828671 48 H 7.844142 8.946289 8.938135 7.824747 6.542662 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559826 5.492827 6.270304 7.037710 7.091156 33 H 3.049831 3.543591 3.918390 3.899881 3.446005 34 H 3.196773 3.609149 4.993489 5.876987 5.634937 35 H 2.758457 4.040161 4.998695 5.055750 4.099516 36 H 7.296785 8.316121 9.604951 10.031212 9.209447 37 H 8.304595 9.118377 10.487198 11.129014 10.480130 38 H 10.013825 10.597409 11.981591 12.807342 12.337612 39 H 8.131961 8.174668 9.461988 10.593003 10.567307 40 H 5.898302 6.137655 7.480707 8.486316 8.320390 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162204 1.083386 44 H 2.752661 3.992900 4.928458 4.987719 4.059041 45 H 3.461357 4.469139 5.690061 6.121647 5.430984 46 H 3.332388 3.678417 4.770642 5.476081 5.248244 47 H 4.010167 4.742999 5.666713 5.989906 5.425459 48 H 2.668744 3.205889 3.956657 4.270879 3.875535 31 32 33 34 35 31 C 0.000000 32 H 6.399900 0.000000 33 H 2.983894 4.162719 0.000000 34 H 4.434775 5.025332 4.939843 0.000000 35 H 2.823872 7.125632 4.717953 3.490893 0.000000 36 H 7.845970 8.835511 8.537873 5.235504 5.212384 37 H 9.101473 8.415060 9.218519 5.622219 6.806272 38 H 10.990915 9.137418 10.836987 6.999123 8.928234 39 H 9.422534 7.414205 9.463151 4.995937 8.072188 40 H 7.124756 6.525087 7.563316 2.752374 5.623866 41 H 3.367021 5.154762 4.126587 3.169567 4.522649 42 H 3.386795 7.796145 4.661881 6.930402 6.063034 43 H 2.135603 7.883713 3.961824 6.556507 4.572214 44 H 2.821672 5.161009 2.696192 3.633696 2.562635 45 H 4.113852 4.605380 3.796702 2.539875 3.070299 46 H 4.258912 7.389845 6.180181 2.647855 3.061402 47 H 4.432636 8.586484 6.758207 3.889017 2.512479 48 H 3.076698 7.833365 5.640768 3.742876 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.726905 2.457379 0.000000 39 H 6.291867 4.957346 4.303482 0.000000 40 H 4.747487 4.298106 4.956559 2.472107 0.000000 41 H 8.219258 8.790054 10.064962 7.332743 5.455356 42 H 11.095137 12.212084 13.878705 11.571439 9.507744 43 H 9.719472 11.124035 13.085619 11.529164 9.238634 44 H 5.985786 7.000195 8.945362 8.242340 6.075949 45 H 4.836385 5.447364 7.241143 6.598906 4.561324 46 H 5.816675 6.899133 8.475747 6.380786 4.040700 47 H 5.393027 7.007449 8.908446 7.556062 5.157860 48 H 6.714299 8.125847 9.936787 8.085784 5.700238 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475714 5.984670 4.538836 0.000000 45 H 4.538503 7.176814 6.087541 1.771950 0.000000 46 H 3.518043 6.435950 6.082668 4.762078 4.411338 47 H 4.911885 6.909352 6.005874 4.906864 4.853024 48 H 3.563916 5.172107 4.573713 4.424105 4.756261 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319094 0.0729732 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4764991822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4340429394 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000005 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3578 3428. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3647 3397. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000317 0.000002019 0.000000936 2 9 0.000000431 0.000001848 0.000001226 3 9 -0.000001425 -0.000000536 -0.000000735 4 8 -0.000000318 -0.000000484 -0.000000314 5 7 0.000001117 -0.000000666 -0.000000165 6 7 0.000001805 -0.000000883 -0.000000738 7 7 0.000002295 -0.000001194 -0.000000127 8 7 -0.000000458 0.000000431 0.000000113 9 7 -0.000000225 -0.000003229 -0.000001951 10 6 0.000002401 -0.000001956 -0.000000456 11 6 0.000001512 -0.000000941 0.000000036 12 6 0.000000805 0.000000364 0.000000627 13 6 0.000000253 0.000000630 0.000000493 14 6 -0.000000486 0.000001140 0.000000952 15 6 -0.000001839 0.000001497 0.000000546 16 6 -0.000001021 0.000000881 0.000000646 17 6 0.000000271 0.000001246 0.000000783 18 6 0.000000354 0.000000241 0.000000576 19 6 0.000000259 -0.000002440 -0.000001608 20 6 0.000000081 -0.000000290 -0.000000479 21 6 0.000000317 -0.000000330 -0.000000078 22 6 0.000000326 -0.000000894 -0.000000410 23 6 0.000000038 -0.000001804 -0.000001107 24 6 -0.000000554 -0.000002046 -0.000001076 25 6 -0.000000977 -0.000000857 -0.000000791 26 6 0.000000071 0.000000327 0.000000173 27 6 -0.000000920 -0.000000033 -0.000000193 28 6 -0.000001315 0.000000025 -0.000000116 29 6 -0.000000659 0.000000669 0.000000089 30 6 -0.000000453 0.000001321 0.000000959 31 6 -0.000000197 0.000001585 0.000000711 32 1 0.000002297 -0.000002388 -0.000001031 33 1 0.000001642 0.000000097 0.000000469 34 1 -0.000000616 -0.000000018 -0.000000781 35 1 -0.000000269 0.000001808 0.000001039 36 1 0.000000401 0.000001568 0.000001055 37 1 0.000000998 0.000000141 0.000000267 38 1 0.000000925 -0.000001137 -0.000000501 39 1 -0.000001028 -0.000002204 -0.000001652 40 1 -0.000000921 -0.000000873 -0.000000835 41 1 -0.000001089 -0.000000586 -0.000000561 42 1 -0.000001030 0.000000842 0.000000327 43 1 -0.000000070 0.000001930 0.000001144 44 1 0.000001531 0.000000878 0.000000857 45 1 0.000001253 0.000000284 0.000000276 46 1 -0.000001896 0.000000650 0.000000025 47 1 -0.000001993 0.000001937 0.000000762 48 1 -0.000001943 0.000001429 0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003229 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 0.000000536 RMS 0.000000132 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 DE= -6.46D-11 DEPred=-3.44D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00005 0.00189 0.00227 0.00443 Eigenvalues --- 0.00599 0.00687 0.00827 0.01270 0.01320 Eigenvalues --- 0.01528 0.01735 0.01894 0.01933 0.01958 Eigenvalues --- 0.02022 0.02045 0.02112 0.02155 0.02180 Eigenvalues --- 0.02195 0.02236 0.02259 0.02267 0.02334 Eigenvalues --- 0.02350 0.02466 0.02551 0.02695 0.02960 Eigenvalues --- 0.03126 0.03283 0.03562 0.03996 0.04363 Eigenvalues --- 0.04599 0.04859 0.05048 0.05380 0.05441 Eigenvalues --- 0.05672 0.05842 0.05940 0.06591 0.07311 Eigenvalues --- 0.07677 0.08516 0.09078 0.09215 0.10729 Eigenvalues --- 0.11499 0.12617 0.13269 0.13737 0.14106 Eigenvalues --- 0.14539 0.14716 0.15009 0.15402 0.15593 Eigenvalues --- 0.15788 0.15835 0.15933 0.16185 0.16189 Eigenvalues --- 0.16661 0.17789 0.18098 0.19295 0.20278 Eigenvalues --- 0.20354 0.20974 0.21187 0.22125 0.22366 Eigenvalues --- 0.22639 0.22875 0.22976 0.23384 0.24243 Eigenvalues --- 0.24502 0.24804 0.25207 0.26329 0.27384 Eigenvalues --- 0.28100 0.28759 0.28991 0.29850 0.30902 Eigenvalues --- 0.31731 0.32317 0.33158 0.33357 0.33906 Eigenvalues --- 0.34411 0.34484 0.34741 0.34940 0.35174 Eigenvalues --- 0.35369 0.35481 0.35521 0.35535 0.35568 Eigenvalues --- 0.35680 0.36051 0.36364 0.36528 0.37171 Eigenvalues --- 0.37371 0.37994 0.39567 0.39748 0.41067 Eigenvalues --- 0.42034 0.42613 0.43591 0.43981 0.44449 Eigenvalues --- 0.45012 0.46309 0.46576 0.47687 0.48092 Eigenvalues --- 0.48203 0.48265 0.49038 0.49953 0.51241 Eigenvalues --- 0.52019 0.53405 0.53622 0.54580 0.59187 Eigenvalues --- 0.61211 0.67296 1.26701 Eigenvalue 1 is 4.07D-09 Eigenvector: D89 D93 D91 D94 D52 1 0.39886 -0.38484 0.29607 -0.23383 -0.22758 D50 D48 D107 D99 D104 1 -0.17332 -0.16006 0.15838 -0.14233 -0.11776 Eigenvalue 2 is 4.70D-05 Eigenvector: D16 D15 D19 D14 D18 1 0.26187 0.23312 0.22379 0.21771 0.19504 D33 D30 D17 D34 D35 1 0.18360 0.18051 0.17963 0.17436 0.17322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 155 154 153 152 151 RFO step: Lambda=-9.83088066D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.97059 0.68460 -0.00188 -0.25973 -0.39358 Iteration 1 RMS(Cart)= 0.00014361 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 3.27538 0.00000 0.00000 0.00002 0.00002 3.27540 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 -0.00001 -0.00001 2.55984 R4 2.54148 0.00000 0.00000 0.00001 0.00001 2.54148 R5 2.65408 0.00000 0.00000 -0.00001 -0.00001 2.65407 R6 1.84111 0.00000 0.00000 -0.00001 -0.00001 1.84110 R7 2.55559 0.00000 0.00000 0.00001 0.00001 2.55560 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00002 0.00002 2.73572 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49731 0.00000 0.00000 -0.00001 -0.00001 2.49730 R13 2.46223 0.00000 0.00000 -0.00001 -0.00001 2.46222 R14 2.60716 0.00000 0.00000 -0.00002 -0.00002 2.60713 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00001 0.00001 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 -0.00003 -0.00002 2.93577 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06051 R20 2.06040 0.00000 0.00000 0.00001 0.00001 2.06040 R21 2.95522 0.00000 0.00000 -0.00001 -0.00001 2.95521 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06425 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 -0.00001 -0.00001 2.58134 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 -0.00001 -0.00001 2.78672 R32 2.71258 0.00000 0.00000 0.00001 0.00001 2.71259 R33 2.64609 0.00000 0.00000 -0.00001 -0.00001 2.64608 R34 2.64536 0.00000 0.00000 -0.00002 -0.00002 2.64534 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00001 0.00001 2.04922 R37 2.64503 0.00000 0.00000 -0.00002 -0.00002 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00001 0.00001 2.64401 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63595 0.00000 0.00000 -0.00001 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 -0.00001 -0.00001 1.56332 A2 1.86062 0.00000 0.00000 0.00002 0.00002 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 -0.00001 -0.00001 1.78837 A7 1.78572 0.00000 0.00000 -0.00001 -0.00001 1.78571 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00001 0.00001 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 -0.00001 -0.00001 2.15145 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92894 A13 2.14437 0.00000 0.00000 -0.00002 -0.00002 2.14435 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00004 0.00004 1.95453 A16 1.90063 0.00000 0.00000 -0.00002 -0.00002 1.90061 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91787 0.00000 0.00000 -0.00002 -0.00002 1.91785 A20 1.89709 0.00000 0.00000 0.00002 0.00002 1.89710 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 -0.00003 -0.00003 1.91497 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90808 A26 1.92754 0.00000 0.00000 0.00003 0.00003 1.92757 A27 1.94413 0.00000 0.00000 0.00003 0.00003 1.94416 A28 1.92663 0.00000 0.00000 -0.00001 -0.00001 1.92661 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91484 0.00000 0.00000 -0.00003 -0.00003 1.91481 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88995 0.00000 0.00000 0.00002 0.00002 1.88997 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 -0.00001 -0.00001 1.92530 A35 1.92877 0.00000 0.00000 0.00001 0.00001 1.92878 A36 1.89866 0.00000 0.00000 -0.00001 -0.00001 1.89865 A37 1.89668 0.00000 0.00000 0.00001 0.00001 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 0.00000 -0.00001 -0.00001 2.14639 A41 2.15192 0.00000 0.00000 0.00001 0.00001 2.15193 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00001 0.00001 2.24730 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99296 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00000 -0.00002 -0.00002 2.20841 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08793 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A58 2.09285 0.00000 0.00000 -0.00001 -0.00001 2.09284 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00001 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 -0.00002 -0.00002 2.09923 A67 2.13976 0.00000 0.00000 0.00002 0.00002 2.13977 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00001 0.00000 2.08885 A71 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00001 0.00001 2.08164 A79 2.11828 0.00000 0.00000 -0.00001 -0.00001 2.11827 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00001 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00005 0.00005 3.14155 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00001 0.00001 0.00027 D2 3.12761 0.00000 0.00000 -0.00006 -0.00006 3.12755 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 -0.00004 -0.00004 -3.11313 D5 1.26448 0.00000 0.00000 -0.00003 -0.00003 1.26445 D6 -0.84896 0.00000 0.00000 0.00001 0.00000 -0.84896 D7 -2.94999 0.00000 0.00000 -0.00004 -0.00004 -2.95003 D8 0.00508 0.00000 0.00000 -0.00004 -0.00004 0.00504 D9 3.08667 0.00000 0.00000 -0.00001 -0.00001 3.08666 D10 -0.00608 0.00000 0.00000 0.00002 0.00002 -0.00606 D11 -3.14014 0.00000 0.00000 0.00000 0.00001 -3.14014 D12 -3.08132 0.00000 0.00000 -0.00001 -0.00001 -3.08133 D13 0.06780 0.00000 0.00000 -0.00003 -0.00002 0.06778 D14 -1.58260 0.00000 0.00001 0.00004 0.00004 -1.58255 D15 2.55896 0.00000 0.00001 0.00004 0.00005 2.55901 D16 0.51526 0.00000 0.00001 0.00003 0.00004 0.51530 D17 1.48600 0.00000 0.00001 0.00007 0.00008 1.48608 D18 -0.65562 0.00000 0.00001 0.00007 0.00008 -0.65554 D19 -2.69932 0.00000 0.00001 0.00006 0.00007 -2.69925 D20 -0.00262 0.00000 0.00000 0.00005 0.00005 -0.00257 D21 3.13199 0.00000 0.00000 0.00001 0.00001 3.13200 D22 -0.00085 0.00000 0.00000 -0.00004 -0.00004 -0.00089 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00001 0.00001 0.00413 D25 3.13783 0.00000 0.00000 0.00002 0.00002 3.13785 D26 -0.00853 0.00000 0.00000 -0.00002 -0.00002 -0.00855 D27 -3.13583 0.00000 0.00000 0.00005 0.00005 -3.13578 D28 0.01515 0.00000 0.00000 0.00002 0.00002 0.01518 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00000 0.00004 0.00005 0.95276 D31 3.07485 0.00000 0.00001 0.00004 0.00004 3.07489 D32 -1.09203 0.00000 0.00000 0.00005 0.00005 -1.09197 D33 3.07681 0.00000 0.00000 0.00004 0.00004 3.07685 D34 -1.08425 0.00000 0.00000 0.00003 0.00004 -1.08421 D35 1.03206 0.00000 0.00000 0.00004 0.00004 1.03211 D36 -1.11123 0.00000 0.00000 0.00004 0.00004 -1.11119 D37 1.01090 0.00000 0.00000 0.00003 0.00004 1.01094 D38 3.12721 0.00000 0.00000 0.00005 0.00004 3.12726 D39 -1.04233 0.00000 0.00000 0.00000 0.00001 -1.04232 D40 1.08946 0.00000 0.00001 -0.00003 -0.00002 1.08944 D41 -3.13060 0.00000 0.00000 -0.00001 -0.00001 -3.13061 D42 3.12829 0.00000 0.00000 0.00002 0.00002 3.12831 D43 -1.02310 0.00000 0.00000 -0.00001 -0.00001 -1.02311 D44 1.04002 0.00000 0.00000 0.00000 0.00000 1.04002 D45 1.02372 0.00000 0.00000 0.00003 0.00003 1.02376 D46 -3.12767 0.00000 0.00001 0.00000 0.00001 -3.12766 D47 -1.06454 0.00000 0.00000 0.00001 0.00002 -1.06453 D48 -0.02879 0.00000 0.00000 -0.00010 -0.00009 -0.02888 D49 -3.13850 0.00000 0.00000 -0.00004 -0.00004 -3.13853 D50 2.04345 0.00000 0.00001 -0.00010 -0.00010 2.04335 D51 -1.06626 0.00000 0.00000 -0.00004 -0.00004 -1.06630 D52 -2.13104 0.00000 0.00000 -0.00013 -0.00013 -2.13117 D53 1.04244 0.00000 0.00000 -0.00007 -0.00007 1.04237 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00706 D55 3.10352 0.00000 0.00000 -0.00001 -0.00001 3.10351 D56 -1.08916 0.00000 0.00000 -0.00001 -0.00001 -1.08918 D57 -1.13153 0.00000 0.00000 0.00002 0.00002 -1.13151 D58 0.96493 0.00000 0.00000 0.00001 0.00001 0.96494 D59 3.05544 0.00000 0.00000 0.00001 0.00001 3.05544 D60 3.08502 0.00000 0.00000 0.00001 0.00001 3.08503 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 -0.00001 0.00000 0.98880 D63 2.36969 0.00000 0.00000 0.00003 0.00003 2.36972 D64 -0.78750 0.00000 0.00000 -0.00005 -0.00005 -0.78755 D65 -1.76456 0.00000 0.00000 0.00004 0.00003 -1.76452 D66 1.36144 0.00000 0.00000 -0.00005 -0.00005 1.36139 D67 0.30966 0.00000 0.00000 0.00004 0.00004 0.30969 D68 -2.84753 0.00000 0.00000 -0.00005 -0.00005 -2.84758 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13763 0.00000 0.00000 0.00002 0.00002 3.13765 D71 3.10445 0.00000 0.00000 0.00003 0.00003 3.10447 D72 -0.02645 0.00000 0.00000 0.00006 0.00006 -0.02639 D73 2.83195 0.00000 0.00000 0.00001 0.00001 2.83196 D74 -0.30742 0.00000 0.00000 -0.00001 -0.00001 -0.30743 D75 -0.32083 0.00000 0.00000 -0.00002 -0.00002 -0.32085 D76 2.82298 0.00000 0.00000 -0.00004 -0.00004 2.82294 D77 3.13260 0.00000 0.00000 -0.00001 -0.00001 3.13259 D78 -0.02753 0.00000 0.00000 -0.00002 -0.00002 -0.02755 D79 -0.01120 0.00000 0.00000 0.00001 0.00001 -0.01119 D80 3.11186 0.00000 0.00000 -0.00001 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00117 D83 0.00753 0.00000 0.00000 -0.00001 -0.00001 0.00752 D84 -3.14058 0.00000 -0.00001 -0.00002 -0.00002 -3.14060 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13921 0.00000 0.00000 0.00003 0.00003 3.13924 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00004 0.00004 0.01594 D89 3.13797 0.00000 0.00000 0.00016 0.00016 3.13813 D90 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 D91 0.00602 0.00000 0.00000 0.00012 0.00012 0.00614 D92 -3.13155 0.00000 0.00000 -0.00003 -0.00003 -3.13158 D93 -3.14158 0.00000 0.00000 -0.00016 -0.00016 3.14144 D94 0.00318 0.00000 0.00000 -0.00009 -0.00009 0.00309 D95 -0.00401 0.00000 0.00000 -0.00001 -0.00001 -0.00402 D96 3.14075 0.00000 0.00000 0.00006 0.00006 3.14082 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13507 0.00000 0.00000 0.00002 0.00002 -3.13504 D99 3.13840 0.00000 0.00000 -0.00006 -0.00006 3.13834 D100 0.00335 0.00000 0.00000 -0.00005 -0.00005 0.00330 D101 -3.10966 0.00000 0.00000 0.00001 0.00000 -3.10965 D102 0.02721 0.00000 0.00000 0.00001 0.00001 0.02722 D103 0.00176 0.00000 0.00000 -0.00005 -0.00005 0.00171 D104 3.13863 0.00000 0.00000 -0.00005 -0.00005 3.13858 D105 -0.02214 0.00000 0.00000 0.00001 0.00001 -0.02212 D106 3.10872 0.00000 0.00000 -0.00005 -0.00004 3.10868 D107 -3.13280 0.00000 0.00000 0.00007 0.00007 -3.13273 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00192 D109 3.13917 0.00000 0.00000 0.00003 0.00003 3.13920 D110 -0.00044 0.00000 0.00000 0.00006 0.00005 -0.00038 D111 0.00234 0.00000 0.00000 0.00003 0.00003 0.00236 D112 -3.13727 0.00000 0.00000 0.00005 0.00005 -3.13722 D113 -3.14042 0.00000 0.00000 0.00001 0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00001 0.00001 0.00064 D115 -0.00083 0.00000 0.00000 -0.00002 -0.00002 -0.00085 D116 3.14022 0.00000 0.00000 -0.00001 -0.00001 3.14021 D117 0.00069 0.00000 0.00000 -0.00002 -0.00002 0.00067 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 -0.00003 -0.00003 -3.14039 D120 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00011 D121 3.13176 0.00000 0.00000 -0.00003 -0.00003 3.13173 D122 0.00071 0.00000 0.00000 0.00002 0.00002 0.00074 D123 -0.00873 0.00000 0.00000 -0.00005 -0.00005 -0.00879 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 0.000997 0.000006 NO RMS Displacement 0.000144 0.000004 NO Predicted change in Energy=-6.395169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992861 7.927798 6.677368 2 9 0 -2.006983 10.812256 2.835515 3 9 0 2.412291 9.469412 0.000060 4 8 0 1.072986 8.393439 4.471302 5 7 0 1.117180 11.169847 5.084332 6 7 0 2.151820 10.906755 5.914507 7 7 0 2.699346 12.551238 4.462190 8 7 0 -0.511363 7.358227 6.486276 9 7 0 3.789681 4.281345 11.978412 10 6 0 3.071429 11.759650 5.502878 11 6 0 1.463777 12.145577 4.227232 12 6 0 -0.104898 10.396165 5.145281 13 6 0 -0.064476 9.169020 4.193454 14 6 0 -1.365209 8.319490 4.372229 15 6 0 -1.373856 7.104231 3.433678 16 6 0 -1.499360 7.859404 5.800446 17 6 0 -2.209204 7.235724 8.040626 18 6 0 -0.890904 7.007147 7.765372 19 6 0 2.997762 4.743897 11.268351 20 6 0 0.109711 6.428968 8.681412 21 6 0 -0.108344 6.398454 10.064236 22 6 0 0.832864 5.843558 10.916361 23 6 0 2.017502 5.316057 10.389593 24 6 0 2.251249 5.348794 9.010493 25 6 0 1.300575 5.902516 8.167325 26 6 0 0.062508 9.652337 2.751373 27 6 0 1.188113 9.325460 1.997240 28 6 0 1.313445 9.799632 0.701657 29 6 0 0.353140 10.600168 0.105811 30 6 0 -0.775455 10.932461 0.846794 31 6 0 -0.899201 10.457644 2.141227 32 1 0 4.042564 11.817052 5.973855 33 1 0 0.794160 12.524954 3.468871 34 1 0 0.904620 7.946493 5.320474 35 1 0 -2.219787 8.957106 4.135902 36 1 0 -2.757701 7.022134 8.945864 37 1 0 -1.011491 6.825629 10.485870 38 1 0 0.658277 5.825382 11.985915 39 1 0 3.169905 4.940185 8.605366 40 1 0 1.475361 5.924151 7.098167 41 1 0 1.961438 8.705503 2.430316 42 1 0 0.485679 10.953673 -0.909427 43 1 0 -1.558775 11.555696 0.432410 44 1 0 -0.946278 11.045137 4.900683 45 1 0 -0.210231 10.061477 6.177599 46 1 0 -0.494723 6.482268 3.614824 47 1 0 -2.270494 6.502933 3.600155 48 1 0 -1.365156 7.426563 2.390082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904272 0.000000 3 F 8.728040 5.419687 0.000000 4 O 4.649157 4.244135 4.789933 0.000000 5 N 5.471844 3.865934 5.515307 2.843625 0.000000 6 N 5.993654 5.175400 6.092165 3.092488 1.352364 7 N 7.660577 5.274436 5.430530 4.464575 2.190560 8 N 2.553187 5.243591 7.421310 2.764407 4.375619 9 N 9.348827 12.643049 13.126087 8.980337 10.105546 10 C 7.268984 5.814005 5.996721 4.048371 2.083780 11 C 6.607152 3.969988 5.092202 3.780322 1.344173 12 C 4.096396 3.020940 5.802448 2.419209 1.447678 13 C 4.035579 2.884017 4.879463 1.404474 2.488630 14 C 2.848919 2.997873 5.891323 2.441327 3.846281 15 C 3.717656 3.808949 5.631937 2.953939 5.045706 16 C 1.733267 4.215191 7.178970 2.944279 4.279969 17 C 1.718010 6.318675 9.539301 4.985293 5.939850 18 C 2.539602 6.326767 8.790558 4.077937 5.343075 19 C 8.191576 11.531920 12.233055 7.951339 9.114357 20 C 3.986056 7.607110 9.482196 4.744689 6.035720 21 C 4.704276 8.679913 10.819982 6.054455 7.004823 22 C 6.078593 9.902160 11.610643 6.935296 7.903338 23 C 6.760588 10.171961 11.195919 6.737103 7.951304 24 C 6.292490 9.279672 9.909255 5.591281 7.112349 25 C 4.975473 7.967037 8.981251 4.462855 6.106002 26 C 5.265241 2.373876 3.622797 2.358823 2.976217 27 C 6.429433 3.622417 2.346925 2.646300 3.596795 28 C 7.599813 4.074800 1.344896 4.030561 4.596068 29 C 7.843637 3.614753 2.351573 4.944223 5.068921 30 C 6.923907 2.342247 3.608212 4.795876 4.647058 31 C 5.600010 1.354610 4.065362 3.685066 3.637979 32 H 8.069599 6.888818 6.622343 4.774640 3.125380 33 H 6.765340 3.343782 4.897687 4.260520 2.133160 34 H 4.126969 4.781742 5.735778 0.974269 3.238974 35 H 2.848889 2.275494 6.230873 3.357464 4.114741 36 H 2.453895 7.229451 10.618162 6.047838 6.865104 37 H 4.432301 8.684016 11.343018 6.555768 7.251212 38 H 6.777288 10.756503 12.649752 7.952126 8.741038 39 H 7.114963 9.724842 9.753930 5.780356 7.444464 40 H 4.914945 7.361419 7.989356 3.627630 5.630377 41 H 6.571709 4.511204 2.587077 2.247744 3.718812 42 H 8.877816 4.500883 2.596542 5.987652 6.030810 43 H 7.363270 2.555094 4.506536 5.765300 5.380519 44 H 4.130728 2.333292 6.146462 3.360550 2.075364 45 H 3.541947 3.868012 6.737221 2.709326 2.045907 46 H 4.208258 4.652209 5.517270 2.616073 5.170211 47 H 3.467174 4.384561 6.609777 3.938498 5.954763 48 H 4.613186 3.474660 4.914726 3.348262 5.237666 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.473423 6.432180 0.000000 9 N 9.129600 11.228248 7.624286 0.000000 10 C 1.320056 1.359445 5.759861 9.918340 0.000000 11 C 2.203401 1.321513 5.650060 11.284359 2.088243 12 C 2.438275 3.602047 3.345527 9.962452 3.475057 13 C 3.300562 4.376109 2.955624 9.967420 4.273155 14 C 4.630557 5.868253 2.474323 10.036609 5.726851 15 C 5.748399 6.878859 3.182257 10.375128 6.761293 16 C 4.757150 6.436876 1.302950 8.885028 6.016027 17 C 6.084027 8.071788 2.305141 7.760227 7.402104 18 C 5.281176 7.384975 1.379636 6.862039 6.588266 19 C 8.207319 10.361826 6.482046 1.159861 9.081128 20 C 5.645933 7.873389 2.463307 5.387455 6.876847 21 C 6.530956 8.781959 3.726311 4.831233 7.723948 22 C 7.238381 9.493843 4.871019 3.508736 8.325690 23 C 7.162426 9.377999 5.079518 2.595302 8.155405 24 C 6.362858 8.530127 4.247531 3.509239 7.353580 25 C 5.553577 7.738869 2.868473 4.832000 6.673921 26 C 3.993019 4.275914 4.420608 11.308299 4.589679 27 C 4.332921 4.331912 5.187453 11.481945 4.664940 28 C 5.394663 4.861447 6.538516 12.796423 5.475756 29 C 6.088529 5.318778 7.208875 13.881498 6.153197 30 C 5.852462 5.269324 6.681965 13.747390 6.096055 31 C 4.873199 4.766503 5.351286 12.526073 5.363005 32 H 2.099304 2.151371 6.393899 9.638751 1.080841 33 H 3.231554 2.148746 6.124067 12.220578 3.147830 34 H 3.266731 5.016111 1.926177 8.129270 4.389590 35 H 5.106419 6.100994 3.316532 10.930755 6.141649 36 H 6.955775 8.969598 3.347919 7.718580 8.262988 37 H 6.896339 9.101518 4.065777 5.634919 8.114493 38 H 8.056862 10.296093 5.827839 3.491389 9.114198 39 H 6.623985 8.678448 4.887658 3.492225 7.492678 40 H 5.165752 7.236352 2.525481 5.645501 6.256630 41 H 4.125693 4.411656 4.937682 10.680907 4.472196 42 H 7.024549 6.025513 8.283583 14.883977 6.960845 43 H 6.651542 5.946581 7.440773 14.657159 6.869500 44 H 3.262698 3.968777 4.036900 10.875313 4.124941 45 H 2.522498 4.196091 2.737430 9.113652 3.756106 46 H 5.645247 6.910319 3.002135 9.651413 6.643263 47 H 6.656330 7.875558 3.486512 10.576217 7.732372 48 H 6.074737 6.861203 4.184787 11.331408 6.938907 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346131 1.553541 0.000000 14 C 4.760581 2.549229 1.563831 0.000000 15 C 5.839269 3.921309 2.560291 1.535515 0.000000 16 C 5.443020 2.967983 2.521192 1.506479 2.487494 17 C 7.220763 4.774883 4.810220 3.917143 4.683915 18 C 6.668315 4.355241 4.256205 3.668873 4.359615 19 C 10.330311 8.891941 8.888936 8.909370 9.277086 20 C 7.372438 5.318735 5.261178 4.931382 5.495058 21 C 8.340960 6.338599 6.491844 6.137511 6.787042 22 C 9.211837 7.410196 7.553899 7.333991 7.902497 23 C 9.215403 7.603611 7.587628 7.528082 7.942521 24 C 8.348411 6.779915 6.569671 6.589180 6.879231 25 C 7.384225 5.594729 5.322130 5.229811 5.568134 26 C 3.218379 2.512389 1.526211 2.538116 3.003586 27 C 3.605817 3.567695 2.533143 3.629325 3.682512 28 C 4.237421 4.702482 3.806440 4.779028 4.685159 29 C 4.539594 5.064353 4.351025 5.133862 5.126284 30 C 4.232396 4.383406 3.849071 4.427654 4.658905 31 C 3.575500 3.107899 2.562997 3.125098 3.625067 32 H 3.131895 4.461715 5.200930 6.636426 7.615825 33 H 1.080474 2.854890 3.539007 4.812989 5.838302 34 H 4.374945 2.655318 1.924550 2.488056 3.075851 35 H 4.872714 2.749999 2.166468 1.092111 2.154498 36 H 8.144694 5.732877 5.869240 4.953816 5.683833 37 H 8.579006 6.487876 6.781063 6.303439 7.066989 38 H 10.039465 8.262492 8.510272 8.263370 8.882893 39 H 8.602127 7.243220 6.914422 7.064447 7.216316 40 H 6.851900 5.129317 4.619267 4.608386 4.789478 41 H 3.912887 3.807770 2.725405 3.871255 3.833405 42 H 5.363075 6.108934 5.433880 6.185515 6.094148 43 H 4.887172 5.066499 4.698361 5.102222 5.371903 44 H 2.733655 1.090372 2.190333 2.807831 4.226780 45 H 3.309034 1.090318 2.180494 2.761857 4.198623 46 H 6.023607 4.220527 2.781828 2.169515 1.092029 47 H 6.795398 4.715345 3.510918 2.171525 1.092352 48 H 5.800610 4.242394 2.824903 2.173989 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226544 1.365989 0.000000 19 C 7.734887 6.613615 5.702182 0.000000 20 C 3.596557 2.537484 1.474670 4.227594 0.000000 21 C 4.716907 3.034738 2.503534 3.719589 1.400243 22 C 5.972897 4.411594 3.775453 2.453555 2.420878 23 C 6.316424 5.202674 4.266749 1.435441 2.792153 24 C 5.538469 4.939310 3.764782 2.453793 2.421003 25 C 4.155859 3.756600 2.486837 3.720108 1.399855 26 C 3.866638 6.243148 5.748584 10.259016 6.749645 27 C 4.882234 7.240944 6.555016 10.498526 7.364155 28 C 6.137915 8.534819 7.909058 11.834373 8.745676 29 C 6.585773 8.991461 8.551393 12.879916 9.539345 30 C 5.874214 8.214178 7.955385 12.694264 9.079990 31 C 4.527795 6.848342 6.598258 11.451533 7.747397 32 H 6.812193 8.021515 7.119257 8.896786 7.199281 33 H 5.697704 7.609014 7.193439 11.235328 8.049852 34 H 2.452974 4.195273 3.175501 7.072135 3.772356 35 H 2.120064 4.267333 4.329125 9.790085 5.699097 36 H 3.489713 1.079780 2.208781 6.611329 2.940039 37 H 4.822852 2.753527 2.729212 4.584757 2.161134 38 H 6.859495 5.077088 4.648603 2.675388 3.403672 39 H 6.179923 5.875648 4.633367 2.675752 3.403975 40 H 3.778657 4.022993 2.686495 4.593598 2.150932 41 H 4.904160 7.143534 6.283557 9.740592 6.905629 42 H 7.650966 10.059273 9.629236 13.898566 10.611245 43 H 6.517815 8.773263 8.654922 13.586031 9.854604 44 H 3.356243 5.095669 4.951249 9.788169 6.059542 45 H 2.579385 3.930858 3.509027 8.030170 4.423411 46 H 2.771777 4.805711 4.202322 8.590451 5.102793 47 H 2.697396 4.500947 4.416621 9.468367 5.611598 48 H 3.440341 5.716422 5.412446 10.249654 6.538446 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407626 1.399682 0.000000 24 C 2.789236 2.426713 1.399152 0.000000 25 C 2.414390 2.789163 2.407570 1.386117 0.000000 26 C 8.005931 9.042527 8.998208 7.904914 6.702724 27 C 8.678975 9.581261 9.337816 8.132027 7.056851 28 C 10.062176 10.964563 10.698329 9.472391 8.421631 29 C 10.818392 11.820468 11.681101 10.510619 9.378357 30 C 10.293858 11.396482 11.419703 10.343320 9.121427 31 C 8.937369 10.064434 10.147838 9.122089 7.867787 32 H 7.957541 8.391255 8.115575 7.366705 6.878339 33 H 9.046953 10.005381 10.067828 9.183135 8.135638 34 H 5.091739 5.978414 5.818391 4.709320 3.526923 35 H 6.793382 8.061482 8.385733 7.534701 6.162454 36 H 2.942589 4.261932 5.272345 5.281460 4.281270 37 H 1.084402 2.133408 3.385687 3.873402 3.401975 38 H 2.146851 1.083862 2.157579 3.408494 3.873000 39 H 3.873211 3.408598 2.157030 1.083983 2.147639 40 H 3.395682 3.872713 3.390750 2.142436 1.083567 41 H 8.239127 9.026481 8.651103 7.392578 6.419248 42 H 11.896393 12.887322 12.719947 11.529819 10.419485 43 H 11.021478 12.176275 12.282848 11.252796 9.998161 44 H 6.996862 8.149242 8.469621 7.717709 6.493523 45 H 5.341729 6.429211 6.724783 6.024413 4.851649 46 H 6.461519 7.448683 7.319072 6.159413 4.927928 47 H 6.816903 7.974490 8.117393 7.144926 5.828557 48 H 7.844057 8.946208 8.938053 7.824664 6.542582 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405800 1.385309 0.000000 29 C 2.825216 2.428902 1.384947 0.000000 30 C 2.443014 2.785961 2.380729 1.390395 0.000000 31 C 1.394877 2.378960 2.720504 2.394073 1.384312 32 H 5.559787 5.492667 6.270099 7.037514 7.091020 33 H 3.049926 3.543680 3.918484 3.899932 3.446015 34 H 3.196770 3.609128 4.993469 5.876975 5.634933 35 H 2.758467 4.040215 4.998761 5.055812 4.099555 36 H 7.296799 8.316137 9.604981 10.031260 9.209500 37 H 8.304589 9.118347 10.487175 11.129015 10.480151 38 H 10.013856 10.597401 11.981585 12.807364 12.337661 39 H 8.132006 8.174684 9.461991 10.593017 10.567340 40 H 5.898317 6.137660 7.480701 8.486315 8.320397 41 H 2.146044 1.081635 2.145990 3.402897 3.867489 42 H 3.908197 3.404879 2.147696 1.083162 2.162226 43 H 3.410120 3.868855 3.377263 2.162202 1.083386 44 H 2.752649 3.992856 4.928433 4.987713 4.059051 45 H 3.461331 4.469059 5.689999 6.121616 5.430983 46 H 3.332476 3.678621 4.770840 5.476235 5.248335 47 H 4.010247 4.743201 5.666933 5.990094 5.425574 48 H 2.668862 3.206137 3.956910 4.271089 3.875668 31 32 33 34 35 31 C 0.000000 32 H 6.399849 0.000000 33 H 2.983937 4.162715 0.000000 34 H 4.434779 5.025418 4.939933 0.000000 35 H 2.823879 7.125616 4.717876 3.490912 0.000000 36 H 7.846008 8.835592 8.537810 5.235502 5.212408 37 H 9.101495 8.415227 9.218511 5.622200 6.806267 38 H 10.990973 9.137744 10.837101 6.999136 8.928251 39 H 9.422583 7.414693 9.463427 4.995990 8.072208 40 H 7.124770 6.525403 7.563492 2.752417 5.623873 41 H 3.367020 5.154560 4.126663 3.169538 4.522717 42 H 3.386802 7.795924 4.661929 6.930390 6.063099 43 H 2.135605 7.883585 3.961800 6.556510 4.572248 44 H 2.821695 5.161017 2.696121 3.633681 2.562536 45 H 4.113870 4.605412 3.796673 2.539826 3.070258 46 H 4.258956 7.389988 6.180338 2.647897 3.061403 47 H 4.432680 8.586560 6.758260 3.889051 2.512480 48 H 3.076767 7.833470 5.640924 3.742915 2.474033 36 37 38 39 40 36 H 0.000000 37 H 2.336554 0.000000 38 H 4.726842 2.457388 0.000000 39 H 6.291817 4.957344 4.303483 0.000000 40 H 4.747459 4.298096 4.956558 2.472108 0.000000 41 H 8.219268 8.790004 10.064929 7.332751 5.455365 42 H 11.095191 12.212086 13.878725 11.571447 9.507740 43 H 9.719542 11.124077 13.085690 11.529206 9.238646 44 H 5.985757 7.000200 8.945443 8.242455 6.075999 45 H 4.836373 5.447378 7.241225 6.599015 4.561374 46 H 5.816572 6.899001 8.475617 6.380676 4.040594 47 H 5.392916 7.007303 8.908297 7.555942 5.157762 48 H 6.714240 8.125760 9.936704 8.085704 5.700162 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950467 2.518482 0.000000 44 H 4.475646 5.984668 4.538864 0.000000 45 H 4.538385 7.176785 6.087566 1.771967 0.000000 46 H 3.518317 6.436109 6.082732 4.762049 4.411291 47 H 4.912136 6.909552 6.005960 4.906785 4.852952 48 H 3.564201 5.172316 4.573806 4.424099 4.756250 46 47 48 46 H 0.000000 47 H 1.775953 0.000000 48 H 1.774639 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319104 0.0729716 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4720556623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4295995634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000026 0.000053 -0.000081 Rot= 1.000000 -0.000002 0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3665 3557. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3660 3510. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000004165 0.000002744 -0.000000336 2 9 -0.000002882 0.000000484 0.000002751 3 9 -0.000003457 0.000000282 0.000000978 4 8 0.000003517 -0.000001793 -0.000003622 5 7 -0.000004334 -0.000007231 0.000003650 6 7 0.000002928 -0.000001481 -0.000010191 7 7 0.000008588 -0.000005944 0.000002115 8 7 0.000003940 0.000004127 -0.000004960 9 7 -0.000002214 -0.000002769 -0.000001191 10 6 0.000003862 0.000004476 0.000004295 11 6 -0.000004688 -0.000004730 -0.000001607 12 6 0.000002497 0.000011241 0.000006590 13 6 0.000001329 0.000002654 0.000000122 14 6 0.000001442 0.000000247 0.000001307 15 6 -0.000004935 0.000001186 -0.000000868 16 6 -0.000012216 -0.000001068 -0.000000207 17 6 -0.000005339 0.000005319 0.000000003 18 6 -0.000002081 -0.000004556 0.000008976 19 6 0.000002475 0.000003566 -0.000004996 20 6 -0.000001468 0.000001179 -0.000000833 21 6 -0.000000785 0.000003783 0.000007502 22 6 -0.000005583 0.000000217 0.000000396 23 6 0.000004418 -0.000012638 -0.000005657 24 6 -0.000001081 -0.000006418 0.000003889 25 6 0.000006862 -0.000001896 -0.000002372 26 6 0.000008181 -0.000002709 -0.000002601 27 6 -0.000003246 -0.000001353 -0.000003284 28 6 0.000001067 0.000000709 0.000002089 29 6 -0.000002930 0.000000099 -0.000000275 30 6 -0.000000726 -0.000000616 -0.000001498 31 6 0.000001231 0.000006690 -0.000001783 32 1 0.000000093 -0.000002842 -0.000001530 33 1 0.000001246 0.000001781 -0.000001167 34 1 -0.000002802 -0.000001676 0.000001985 35 1 -0.000000575 0.000000463 0.000002374 36 1 0.000001071 0.000000735 -0.000000215 37 1 0.000003734 -0.000001746 -0.000000366 38 1 0.000000993 -0.000000516 -0.000000881 39 1 -0.000001145 -0.000000072 -0.000001252 40 1 -0.000000729 -0.000000404 -0.000001741 41 1 -0.000002389 -0.000001526 -0.000000782 42 1 -0.000000913 0.000001005 0.000001299 43 1 0.000000062 0.000002259 0.000001821 44 1 0.000002801 -0.000001240 0.000003261 45 1 0.000000654 0.000003444 -0.000001228 46 1 0.000000695 0.000000085 0.000000141 47 1 -0.000000132 0.000003863 0.000000140 48 1 -0.000001202 0.000002589 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012638 RMS 0.000003618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010715 RMS 0.000002301 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 DE= 4.23D-09 DEPred=-6.40D-11 R=-6.61D+01 Trust test=-6.61D+01 RLast= 5.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00103 0.00189 0.00244 0.00411 Eigenvalues --- 0.00533 0.00725 0.00885 0.01032 0.01328 Eigenvalues --- 0.01545 0.01740 0.01758 0.01850 0.01897 Eigenvalues --- 0.01990 0.02053 0.02087 0.02117 0.02151 Eigenvalues --- 0.02172 0.02223 0.02228 0.02272 0.02286 Eigenvalues --- 0.02341 0.02385 0.02415 0.02529 0.02706 Eigenvalues --- 0.02774 0.03319 0.03375 0.03813 0.04544 Eigenvalues --- 0.04686 0.04845 0.04983 0.05340 0.05460 Eigenvalues --- 0.05547 0.05644 0.06055 0.06386 0.07009 Eigenvalues --- 0.07296 0.08284 0.08604 0.09048 0.10249 Eigenvalues --- 0.11095 0.11739 0.12611 0.13394 0.14149 Eigenvalues --- 0.14356 0.14562 0.14918 0.15430 0.15599 Eigenvalues --- 0.15650 0.15799 0.15903 0.15940 0.16535 Eigenvalues --- 0.16768 0.17829 0.18017 0.19317 0.19771 Eigenvalues --- 0.20370 0.20722 0.21143 0.22007 0.22279 Eigenvalues --- 0.22422 0.22719 0.22906 0.23833 0.23952 Eigenvalues --- 0.24546 0.24904 0.25066 0.26175 0.27295 Eigenvalues --- 0.27472 0.28046 0.28924 0.29529 0.30048 Eigenvalues --- 0.31021 0.31727 0.32612 0.33294 0.33491 Eigenvalues --- 0.34181 0.34505 0.34807 0.34916 0.35126 Eigenvalues --- 0.35335 0.35447 0.35459 0.35517 0.35564 Eigenvalues --- 0.35712 0.36150 0.36295 0.36532 0.37095 Eigenvalues --- 0.37443 0.38029 0.38530 0.39183 0.40388 Eigenvalues --- 0.41760 0.42119 0.43107 0.43963 0.44242 Eigenvalues --- 0.44596 0.46284 0.46328 0.46569 0.47320 Eigenvalues --- 0.47766 0.48376 0.48705 0.49448 0.49820 Eigenvalues --- 0.51373 0.52149 0.53615 0.54245 0.59298 Eigenvalues --- 0.61088 0.66585 1.26134 Eigenvalue 1 is 2.70D-08 Eigenvector: D16 D15 D19 D14 D89 1 0.29415 0.25037 0.23589 0.23193 -0.21005 D76 D75 D18 D17 D93 1 -0.20287 -0.19314 0.19212 0.17367 0.16316 En-DIIS/RFO-DIIS IScMMF= 0 using points: 156 155 154 153 152 RFO step: Lambda=-2.70501927D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00642 0.23536 0.69687 0.00034 0.06100 Iteration 1 RMS(Cart)= 0.00013330 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 3.27540 0.00000 -0.00002 0.00000 -0.00002 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55984 0.00000 0.00001 0.00000 0.00001 2.55985 R4 2.54148 0.00000 -0.00001 0.00000 -0.00001 2.54148 R5 2.65407 0.00000 0.00001 0.00000 0.00001 2.65408 R6 1.84110 0.00000 0.00001 0.00000 0.00001 1.84111 R7 2.55560 0.00000 -0.00001 0.00000 -0.00001 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73572 -0.00001 -0.00002 0.00000 -0.00002 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49730 0.00001 0.00001 0.00000 0.00001 2.49731 R13 2.46222 0.00000 0.00001 0.00000 0.00001 2.46223 R14 2.60713 0.00001 0.00002 0.00000 0.00002 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 -0.00001 0.00000 -0.00001 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93577 0.00001 0.00002 0.00000 0.00002 2.93579 R19 2.06051 0.00000 -0.00001 0.00000 -0.00001 2.06049 R20 2.06040 0.00000 -0.00001 0.00000 -0.00001 2.06039 R21 2.95521 0.00000 0.00001 0.00000 0.00001 2.95522 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06425 0.00000 -0.00001 0.00000 -0.00001 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 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 0.00001 0.00001 0.00000 0.00001 2.78673 R32 2.71259 0.00000 -0.00001 0.00000 -0.00001 2.71258 R33 2.64608 0.00000 0.00001 0.00000 0.00001 2.64609 R34 2.64534 0.00001 0.00002 0.00000 0.00001 2.64536 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61841 R36 2.04922 0.00000 -0.00001 0.00000 -0.00001 2.04921 R37 2.64502 0.00001 0.00002 0.00000 0.00002 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 -0.00001 0.00000 -0.00002 2.64400 R40 2.61938 0.00000 0.00000 0.00000 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 -0.00001 2.63380 R44 2.63594 0.00000 0.00001 0.00000 0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00001 1.56333 A2 1.86064 0.00000 -0.00002 0.00000 -0.00002 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78837 0.00000 0.00001 0.00000 0.00001 1.78838 A7 1.78571 0.00000 0.00001 0.00000 0.00001 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00894 0.00000 -0.00001 0.00000 -0.00001 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15145 0.00000 0.00001 0.00000 0.00001 2.15147 A12 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14435 0.00000 0.00002 0.00000 0.00002 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95453 -0.00001 -0.00004 0.00000 -0.00004 1.95449 A16 1.90061 0.00000 0.00002 0.00000 0.00002 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00001 1.86029 A18 1.93133 0.00000 0.00001 0.00000 0.00001 1.93134 A19 1.91785 0.00000 0.00002 0.00000 0.00002 1.91787 A20 1.89710 0.00000 -0.00002 0.00000 -0.00001 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91497 0.00000 0.00003 0.00000 0.00003 1.91500 A25 1.90808 0.00000 0.00001 0.00000 0.00001 1.90810 A26 1.92757 0.00000 -0.00003 0.00000 -0.00003 1.92754 A27 1.94416 -0.00001 -0.00003 0.00000 -0.00003 1.94413 A28 1.92661 0.00000 0.00001 0.00000 0.00002 1.92663 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91481 0.00000 0.00003 0.00000 0.00003 1.91484 A31 1.90223 0.00000 -0.00001 0.00000 0.00000 1.90222 A32 1.88997 0.00000 -0.00002 0.00000 -0.00002 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00001 0.00000 0.00000 1.92530 A35 1.92878 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89865 0.00000 0.00001 0.00000 0.00001 1.89866 A37 1.89668 0.00000 -0.00001 0.00000 -0.00001 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00001 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00001 0.00000 0.00001 2.14640 A41 2.15193 0.00000 -0.00001 0.00000 -0.00001 2.15192 A42 1.92595 0.00000 0.00001 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24730 0.00000 -0.00001 0.00000 -0.00001 2.24729 A45 1.99296 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20841 0.00001 0.00002 0.00000 0.00003 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 -0.00001 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00001 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08793 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09186 0.00000 -0.00001 0.00000 -0.00002 2.09185 A58 2.09284 0.00000 0.00001 0.00000 0.00002 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09959 0.00000 -0.00001 0.00000 -0.00001 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09923 0.00000 0.00002 0.00000 0.00002 2.09924 A67 2.13977 0.00000 -0.00002 0.00000 -0.00002 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 -0.00001 0.00000 -0.00001 2.08884 A71 2.10129 0.00000 0.00001 0.00000 0.00001 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08164 0.00000 -0.00001 0.00000 -0.00001 2.08164 A79 2.11827 0.00000 0.00001 0.00000 0.00001 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 -0.00001 0.00000 -0.00001 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14155 0.00000 -0.00005 0.00000 -0.00005 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00027 0.00000 -0.00001 0.00000 -0.00002 0.00026 D2 3.12755 0.00000 0.00006 0.00001 0.00007 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11313 0.00000 0.00004 0.00000 0.00004 -3.11310 D5 1.26445 0.00000 0.00003 0.00001 0.00003 1.26448 D6 -0.84896 0.00000 0.00000 0.00001 0.00001 -0.84895 D7 -2.95003 0.00000 0.00004 0.00001 0.00005 -2.94999 D8 0.00504 0.00000 0.00004 0.00000 0.00004 0.00508 D9 3.08666 0.00000 0.00001 0.00001 0.00002 3.08668 D10 -0.00606 0.00000 -0.00002 0.00000 -0.00002 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 -0.00001 -3.14014 D12 -3.08133 0.00000 0.00001 -0.00001 0.00000 -3.08133 D13 0.06778 0.00000 0.00003 -0.00001 0.00002 0.06780 D14 -1.58255 0.00000 -0.00004 0.00000 -0.00004 -1.58259 D15 2.55901 0.00000 -0.00004 0.00000 -0.00004 2.55897 D16 0.51530 0.00000 -0.00003 0.00000 -0.00003 0.51527 D17 1.48608 0.00000 -0.00007 0.00001 -0.00006 1.48602 D18 -0.65554 0.00000 -0.00007 0.00001 -0.00006 -0.65560 D19 -2.69925 0.00000 -0.00007 0.00001 -0.00006 -2.69931 D20 -0.00257 0.00000 -0.00005 0.00000 -0.00005 -0.00262 D21 3.13200 0.00000 -0.00001 0.00000 -0.00001 3.13200 D22 -0.00089 0.00000 0.00004 0.00000 0.00004 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00413 0.00000 -0.00001 0.00000 -0.00001 0.00412 D25 3.13785 0.00000 -0.00003 0.00000 -0.00002 3.13783 D26 -0.00855 0.00000 0.00002 0.00000 0.00002 -0.00853 D27 -3.13578 0.00000 -0.00005 -0.00001 -0.00006 -3.13584 D28 0.01518 0.00000 -0.00002 0.00000 -0.00002 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95276 0.00000 -0.00004 0.00000 -0.00004 0.95272 D31 3.07489 0.00000 -0.00004 0.00000 -0.00004 3.07485 D32 -1.09197 0.00000 -0.00005 0.00001 -0.00005 -1.09202 D33 3.07685 0.00000 -0.00004 0.00000 -0.00003 3.07681 D34 -1.08421 0.00000 -0.00004 0.00000 -0.00003 -1.08424 D35 1.03211 0.00000 -0.00005 0.00001 -0.00004 1.03207 D36 -1.11119 0.00000 -0.00004 0.00001 -0.00003 -1.11122 D37 1.01094 0.00000 -0.00004 0.00000 -0.00003 1.01091 D38 3.12726 0.00000 -0.00005 0.00001 -0.00004 3.12722 D39 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D40 1.08944 0.00000 0.00003 0.00000 0.00003 1.08947 D41 -3.13061 0.00000 0.00002 0.00000 0.00002 -3.13059 D42 3.12831 0.00000 -0.00001 0.00000 -0.00001 3.12830 D43 -1.02311 0.00000 0.00001 0.00001 0.00002 -1.02309 D44 1.04002 0.00000 0.00000 0.00000 0.00001 1.04003 D45 1.02376 0.00000 -0.00003 0.00000 -0.00003 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06453 0.00000 -0.00001 0.00000 -0.00001 -1.06454 D48 -0.02888 0.00000 0.00009 0.00001 0.00010 -0.02878 D49 -3.13853 0.00000 0.00004 0.00001 0.00005 -3.13849 D50 2.04335 0.00000 0.00010 0.00001 0.00011 2.04346 D51 -1.06630 0.00000 0.00004 0.00001 0.00005 -1.06625 D52 -2.13117 0.00000 0.00013 0.00001 0.00014 -2.13103 D53 1.04237 0.00000 0.00007 0.00001 0.00008 1.04245 D54 1.00706 0.00000 -0.00001 0.00000 -0.00001 1.00705 D55 3.10351 0.00000 0.00001 0.00000 0.00001 3.10352 D56 -1.08918 0.00000 0.00001 0.00000 0.00001 -1.08916 D57 -1.13151 0.00000 -0.00003 0.00000 -0.00003 -1.13154 D58 0.96494 0.00000 -0.00001 0.00000 -0.00001 0.96493 D59 3.05544 0.00000 -0.00001 0.00000 -0.00001 3.05543 D60 3.08503 0.00000 -0.00002 0.00000 -0.00002 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36972 0.00000 -0.00003 -0.00002 -0.00005 2.36966 D64 -0.78755 0.00000 0.00005 -0.00001 0.00004 -0.78751 D65 -1.76452 0.00000 -0.00004 -0.00002 -0.00005 -1.76458 D66 1.36139 0.00000 0.00005 -0.00001 0.00004 1.36143 D67 0.30969 0.00000 -0.00004 -0.00001 -0.00006 0.30964 D68 -2.84758 0.00000 0.00004 -0.00001 0.00004 -2.84754 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13765 0.00000 -0.00001 0.00000 -0.00002 3.13763 D71 3.10447 0.00000 -0.00003 0.00000 -0.00003 3.10445 D72 -0.02639 0.00000 -0.00005 0.00000 -0.00006 -0.02645 D73 2.83196 0.00000 -0.00001 -0.00001 -0.00002 2.83194 D74 -0.30743 0.00000 0.00001 -0.00002 -0.00001 -0.30744 D75 -0.32085 0.00000 0.00002 -0.00001 0.00001 -0.32084 D76 2.82294 0.00000 0.00004 -0.00001 0.00002 2.82297 D77 3.13259 0.00000 0.00001 0.00000 0.00001 3.13259 D78 -0.02755 0.00000 0.00002 -0.00001 0.00001 -0.02754 D79 -0.01119 0.00000 -0.00001 0.00000 -0.00001 -0.01120 D80 3.11186 0.00000 0.00000 -0.00001 0.00000 3.11185 D81 -3.13623 0.00000 -0.00001 0.00001 0.00000 -3.13623 D82 -0.00117 0.00000 0.00000 0.00000 0.00001 -0.00116 D83 0.00752 0.00000 0.00001 0.00001 0.00002 0.00754 D84 -3.14060 0.00000 0.00002 0.00000 0.00002 -3.14058 D85 0.00727 0.00000 0.00001 -0.00001 0.00000 0.00727 D86 3.13924 0.00000 -0.00003 0.00000 -0.00004 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01594 0.00000 -0.00004 0.00000 -0.00004 0.01590 D89 3.13813 0.00000 -0.00016 0.00001 -0.00015 3.13798 D90 0.00041 0.00000 -0.00001 0.00001 0.00000 0.00040 D91 0.00614 0.00000 -0.00012 0.00001 -0.00011 0.00603 D92 -3.13158 0.00000 0.00003 0.00001 0.00003 -3.13155 D93 3.14144 0.00000 0.00016 -0.00001 0.00016 -3.14159 D94 0.00309 0.00000 0.00009 -0.00001 0.00008 0.00317 D95 -0.00402 0.00000 0.00001 0.00000 0.00001 -0.00401 D96 3.14082 0.00000 -0.00006 -0.00001 -0.00007 3.14075 D97 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 D98 -3.13504 0.00000 -0.00002 0.00000 -0.00002 -3.13507 D99 3.13834 0.00000 0.00006 0.00000 0.00006 3.13840 D100 0.00330 0.00000 0.00005 0.00000 0.00005 0.00335 D101 -3.10965 0.00000 -0.00001 0.00000 -0.00001 -3.10966 D102 0.02722 0.00000 -0.00001 0.00000 -0.00001 0.02720 D103 0.00171 0.00000 0.00005 0.00000 0.00005 0.00176 D104 3.13858 0.00000 0.00005 0.00000 0.00004 3.13862 D105 -0.02212 0.00000 -0.00001 0.00000 -0.00001 -0.02213 D106 3.10868 0.00000 0.00005 0.00000 0.00005 3.10873 D107 -3.13273 0.00000 -0.00007 0.00001 -0.00007 -3.13280 D108 -0.00192 0.00000 -0.00001 0.00000 -0.00001 -0.00193 D109 3.13920 0.00000 -0.00003 0.00000 -0.00003 3.13916 D110 -0.00038 0.00000 -0.00005 0.00000 -0.00006 -0.00044 D111 0.00236 0.00000 -0.00003 0.00000 -0.00003 0.00233 D112 -3.13722 0.00000 -0.00005 0.00000 -0.00005 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00064 0.00000 -0.00001 0.00000 -0.00001 0.00063 D115 -0.00085 0.00000 0.00002 0.00000 0.00002 -0.00083 D116 3.14021 0.00000 0.00001 0.00000 0.00001 3.14022 D117 0.00067 0.00000 0.00002 0.00000 0.00002 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14039 0.00000 0.00003 0.00000 0.00003 -3.14035 D120 0.00011 0.00000 0.00001 0.00000 0.00001 0.00011 D121 3.13173 0.00000 0.00004 -0.00001 0.00003 3.13176 D122 0.00074 0.00000 -0.00002 0.00000 -0.00003 0.00071 D123 -0.00879 0.00000 0.00006 0.00000 0.00005 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000904 0.000006 NO RMS Displacement 0.000133 0.000004 NO Predicted change in Energy=-4.328573D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992901 7.927715 6.677276 2 9 0 -2.006951 10.812372 2.835648 3 9 0 2.412112 9.469354 -0.000045 4 8 0 1.072986 8.393428 4.471288 5 7 0 1.117223 11.169752 5.084409 6 7 0 2.151821 10.906611 5.914611 7 7 0 2.699505 12.551021 4.462290 8 7 0 -0.511398 7.358173 6.486231 9 7 0 3.789802 4.281824 11.978545 10 6 0 3.071494 11.759455 5.503023 11 6 0 1.463913 12.145433 4.227290 12 6 0 -0.104892 10.396149 5.145338 13 6 0 -0.064477 9.169025 4.193465 14 6 0 -1.365203 8.319461 4.372181 15 6 0 -1.373784 7.104264 3.433549 16 6 0 -1.499402 7.859318 5.800377 17 6 0 -2.209264 7.235667 8.040557 18 6 0 -0.890953 7.007090 7.765335 19 6 0 2.997853 4.744190 11.268396 20 6 0 0.109680 6.428950 8.681391 21 6 0 -0.108372 6.398462 10.064223 22 6 0 0.832853 5.843613 10.916354 23 6 0 2.017514 5.316129 10.389595 24 6 0 2.251256 5.348839 9.010503 25 6 0 1.300571 5.902524 8.167318 26 6 0 0.062497 9.652374 2.751387 27 6 0 1.188023 9.325415 1.997182 28 6 0 1.313323 9.799620 0.701611 29 6 0 0.353028 10.600216 0.105824 30 6 0 -0.775514 10.932557 0.846864 31 6 0 -0.899204 10.457748 2.141302 32 1 0 4.042609 11.816803 5.974041 33 1 0 0.794357 12.524849 3.468893 34 1 0 0.904586 7.946440 5.320436 35 1 0 -2.219792 8.957065 4.135864 36 1 0 -2.757781 7.022060 8.945777 37 1 0 -1.011526 6.825614 10.485852 38 1 0 0.658286 5.825486 11.985911 39 1 0 3.169948 4.940304 8.605386 40 1 0 1.475365 5.924156 7.098160 41 1 0 1.961312 8.705374 2.430200 42 1 0 0.485543 10.953736 -0.909411 43 1 0 -1.558822 11.555840 0.432533 44 1 0 -0.946242 11.045155 4.900753 45 1 0 -0.210256 10.061451 6.177647 46 1 0 -0.494625 6.482322 3.614673 47 1 0 -2.270405 6.502928 3.599952 48 1 0 -1.365057 7.426678 2.389977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904228 0.000000 3 F 8.727969 5.419683 0.000000 4 O 4.649163 4.244128 4.789957 0.000000 5 N 5.471851 3.865890 5.515412 2.843563 0.000000 6 N 5.993634 5.175353 6.092341 3.092435 1.352358 7 N 7.660588 5.274428 5.430626 4.464439 2.190560 8 N 2.553181 5.243561 7.421305 2.764421 4.375574 9 N 9.348852 12.642902 13.126124 8.980272 10.105214 10 C 7.268974 5.813988 5.996925 4.048289 2.083785 11 C 6.607175 3.969964 5.092234 3.780198 1.344173 12 C 4.096412 3.020884 5.802520 2.419222 1.447667 13 C 4.035571 2.884001 4.879470 1.404478 2.488595 14 C 2.848918 2.997896 5.891241 2.441323 3.846279 15 C 3.717712 3.808996 5.631716 2.953901 5.045657 16 C 1.733254 4.215182 7.178932 2.944305 4.279989 17 C 1.718008 6.318610 9.539275 4.985305 5.939811 18 C 2.539608 6.326724 8.790569 4.077958 5.343023 19 C 8.191602 11.531789 12.233072 7.951273 9.114073 20 C 3.986073 7.607051 9.482225 4.744692 6.035613 21 C 4.704309 8.679833 10.820014 6.054455 7.004701 22 C 6.078623 9.902064 11.610677 6.935279 7.903177 23 C 6.760617 10.171879 11.195964 6.737081 7.951127 24 C 6.292514 9.279620 9.909313 5.591271 7.112192 25 C 4.975492 7.966996 8.981293 4.462851 6.105869 26 C 5.265217 2.373880 3.622784 2.358833 2.976218 27 C 6.429383 3.622419 2.346920 2.646324 3.596882 28 C 7.599748 4.074800 1.344892 4.030584 4.596155 29 C 7.843564 3.614754 2.351571 4.944242 5.068991 30 C 6.923842 2.342251 3.608210 4.795891 4.647096 31 C 5.599973 1.354613 4.065354 3.685076 3.637967 32 H 8.069569 6.888800 6.622593 4.774560 3.125380 33 H 6.765404 3.343785 4.897623 4.260407 2.133172 34 H 4.126956 4.781713 5.735802 0.974274 3.238929 35 H 2.848866 2.275528 6.230788 3.357467 4.114777 36 H 2.453893 7.229378 10.618135 6.047850 6.865069 37 H 4.432349 8.683935 11.343046 6.555777 7.251116 38 H 6.777325 10.756386 12.649776 7.952099 8.740855 39 H 7.114980 9.724780 9.753976 5.780319 7.444259 40 H 4.914956 7.361399 7.989395 3.627626 5.630252 41 H 6.571654 4.511201 2.587079 2.247770 3.718934 42 H 8.877736 4.500885 2.596537 5.987669 6.030883 43 H 7.363199 2.555098 4.506536 5.765311 5.380542 44 H 4.130773 2.333227 6.146504 3.360562 2.075365 45 H 3.541973 3.867939 6.737304 2.709368 2.045898 46 H 4.208335 4.652240 5.517034 2.616013 5.170124 47 H 3.467267 4.384618 6.609510 3.938461 5.954735 48 H 4.613225 3.474705 4.914442 3.348211 5.237584 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473354 6.432099 0.000000 9 N 9.129188 11.227754 7.624287 0.000000 10 C 1.320055 1.359440 5.759782 9.917828 0.000000 11 C 2.203396 1.321520 5.650002 11.283974 2.088250 12 C 2.438259 3.602037 3.345525 9.962245 3.475049 13 C 3.300534 4.376044 2.955621 9.967330 4.273123 14 C 4.630539 5.868225 2.474321 10.036601 5.726835 15 C 5.748339 6.878746 3.182302 10.375247 6.761214 16 C 4.757150 6.436876 1.302956 8.885038 6.016026 17 C 6.083957 8.071740 2.305144 7.760266 7.402036 18 C 5.281090 7.384894 1.379648 6.862046 6.588172 19 C 8.206961 10.361405 6.482041 1.159860 9.080688 20 C 5.645782 7.873230 2.463315 5.387455 6.876674 21 C 6.530785 8.781788 3.726326 4.831206 7.723752 22 C 7.238166 9.493611 4.871026 3.508701 8.325434 23 C 7.162193 9.377724 5.079527 2.595295 8.155115 24 C 6.362645 8.529864 4.247544 3.509262 7.353312 25 C 5.553395 7.738654 2.868484 4.832017 6.673700 26 C 3.993041 4.275880 4.420608 11.308230 4.589701 27 C 4.333052 4.331959 5.187449 11.481928 4.665076 28 C 5.394802 4.861524 6.538509 12.796417 5.475918 29 C 6.088641 5.318871 7.208860 13.881462 6.153344 30 C 5.852523 5.269391 6.681949 13.747315 6.096150 31 C 4.873202 4.766496 5.351277 12.525979 5.363026 32 H 2.099300 2.151370 6.393802 9.638148 1.080838 33 H 3.231555 2.148747 6.124040 12.220243 3.147835 34 H 3.266688 5.016006 1.926174 8.129225 4.389523 35 H 5.106434 6.101029 3.316518 10.930725 6.141678 36 H 6.955710 8.969562 3.347922 7.718641 8.262924 37 H 6.896197 9.101391 4.065798 5.634870 8.114334 38 H 8.056622 10.295838 5.827845 3.491324 9.113913 39 H 6.623720 8.678109 4.887660 3.492279 7.492341 40 H 5.165581 7.236136 2.525488 5.645532 6.256420 41 H 4.125876 4.411725 4.937674 10.680920 4.472377 42 H 7.024669 6.025621 8.283567 14.883949 6.961008 43 H 6.651583 5.946653 7.440751 14.657063 6.869582 44 H 3.262683 3.968797 4.036913 10.875105 4.124943 45 H 2.522477 4.196083 2.737449 9.113451 3.756090 46 H 5.645151 6.910139 3.002206 9.651573 6.643132 47 H 6.656286 7.875471 3.486567 10.576400 7.732311 48 H 6.074653 6.861052 4.184820 11.331519 6.938804 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346061 1.553554 0.000000 14 C 4.760562 2.549272 1.563836 0.000000 15 C 5.839173 3.921329 2.560272 1.535516 0.000000 16 C 5.443034 2.968037 2.521211 1.506481 2.487522 17 C 7.220736 4.774863 4.810208 3.917146 4.683997 18 C 6.668263 4.355226 4.256204 3.668886 4.359695 19 C 10.329983 8.891767 8.888851 8.909355 9.277176 20 C 7.372323 5.318682 5.261161 4.931389 5.495140 21 C 8.340836 6.338528 6.491821 6.137524 6.787140 22 C 9.211664 7.410099 7.553860 7.333994 7.902586 23 C 9.215198 7.603515 7.587590 7.528084 7.942601 24 C 8.348217 6.779843 6.569649 6.589188 6.879306 25 C 7.384065 5.594672 5.322113 5.229818 5.568207 26 C 3.218322 2.512414 1.526217 2.538101 3.003517 27 C 3.605828 3.567771 2.533155 3.629259 3.682325 28 C 4.237444 4.702542 3.806446 4.778960 4.684973 29 C 4.539630 5.064389 4.351026 5.133806 5.126140 30 C 4.232420 4.383417 3.849073 4.427625 4.658830 31 C 3.575465 3.107887 2.562996 3.125099 3.625049 32 H 3.131902 4.461700 5.200898 6.636398 7.615736 33 H 1.080476 2.854905 3.538948 4.812994 5.838221 34 H 4.374855 2.655330 1.924541 2.488025 3.075804 35 H 4.872754 2.750055 2.166477 1.092111 2.154495 36 H 8.144678 5.732856 5.869226 4.953818 5.683914 37 H 8.578920 6.487818 6.781047 6.303462 7.067097 38 H 10.039272 8.262375 8.510221 8.263371 8.882989 39 H 8.601870 7.243118 6.914379 7.064441 7.216379 40 H 6.851738 5.129273 4.619257 4.608392 4.789539 41 H 3.912920 3.807873 2.725417 3.871165 3.833161 42 H 5.363119 6.108969 5.433881 6.185457 6.094000 43 H 4.887201 5.066491 4.698358 5.102202 5.371859 44 H 2.733680 1.090367 2.190349 2.807904 4.226831 45 H 3.309035 1.090314 2.180516 2.761908 4.198670 46 H 6.023454 4.220530 2.781798 2.169517 1.092033 47 H 6.795332 4.715382 3.510903 2.171524 1.092348 48 H 5.800469 4.242380 2.824863 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734892 6.613658 5.702190 0.000000 20 C 3.596573 2.537511 1.474676 4.227595 0.000000 21 C 4.716932 3.034778 2.503547 3.719582 1.400250 22 C 5.972914 4.411632 3.775461 2.453546 2.420880 23 C 6.316441 5.202716 4.266763 1.435434 2.792161 24 C 5.538488 4.939348 3.764800 2.453791 2.421013 25 C 4.155875 3.756631 2.486852 3.720106 1.399863 26 C 3.866642 6.243132 5.748588 10.258949 6.749640 27 C 4.882211 7.240924 6.555025 10.498501 7.364169 28 C 6.137884 8.534788 7.909062 11.834356 8.745689 29 C 6.585739 8.991414 8.551383 12.879874 9.539341 30 C 5.874190 8.214125 7.955367 12.694192 9.079970 31 C 4.527792 6.848304 6.598246 11.451447 7.747375 32 H 6.812175 8.021422 7.119137 8.896268 7.199072 33 H 5.697747 7.609027 7.193424 11.235048 8.049777 34 H 2.452976 4.195273 3.175511 7.072087 3.772356 35 H 2.120051 4.267312 4.329120 9.790054 5.699089 36 H 3.489708 1.079779 2.208782 6.611398 2.940070 37 H 4.822887 2.753576 2.729227 4.584739 2.161139 38 H 6.859513 5.077132 4.648612 2.675370 3.403674 39 H 6.179931 5.875683 4.633380 2.675762 3.403981 40 H 3.778668 4.023017 2.686509 4.593600 2.150938 41 H 4.904125 7.143518 6.283569 9.740590 6.905652 42 H 7.650927 10.059222 9.629225 13.898531 10.611241 43 H 6.517788 8.773198 8.654893 13.585942 9.854571 44 H 3.356318 5.095664 4.951248 9.788000 6.059500 45 H 2.579461 3.930843 3.509021 8.030004 4.423365 46 H 2.771822 4.805827 4.202434 8.590576 5.102907 47 H 2.697426 4.501069 4.416727 9.468513 5.611710 48 H 3.440357 5.716487 5.412513 10.249735 6.538517 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426713 1.399143 0.000000 25 C 2.414399 2.789162 2.407567 1.386120 0.000000 26 C 8.005917 9.042499 8.998185 7.904910 6.702724 27 C 8.678988 9.581269 9.337828 8.132053 7.056871 28 C 10.062187 10.964571 10.698347 9.472426 8.421658 29 C 10.818380 11.820451 11.681097 10.510639 9.378371 30 C 10.293823 11.396439 11.419675 10.343318 9.121426 31 C 8.937331 10.064382 10.147799 9.122075 7.867779 32 H 7.957302 8.390947 8.115226 7.366384 6.878077 33 H 9.046873 10.005252 10.067665 9.182979 8.135517 34 H 5.091742 5.978405 5.818378 4.709315 3.526916 35 H 6.793378 8.061468 8.385722 7.534697 6.162451 36 H 2.942646 4.261991 5.272405 5.281507 4.281306 37 H 1.084397 2.133400 3.385690 3.873405 3.401982 38 H 2.146847 1.083862 2.157585 3.408490 3.872999 39 H 3.873218 3.408600 2.157024 1.083981 2.147637 40 H 3.395692 3.872714 3.390747 2.142440 1.083569 41 H 8.239159 9.026511 8.651133 7.392616 6.419273 42 H 11.896382 12.887307 12.719948 11.529844 10.419502 43 H 11.021425 12.176213 12.282804 11.252783 9.998151 44 H 6.996800 8.149152 8.469532 7.717645 6.493479 45 H 5.341661 6.429120 6.724697 6.024353 4.851605 46 H 6.461650 7.448805 7.319182 6.159515 4.928030 47 H 6.817044 7.974625 8.117511 7.145026 5.828652 48 H 7.844140 8.946285 8.938126 7.824736 6.542652 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825211 2.428903 1.384948 0.000000 30 C 2.443018 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720500 2.394067 1.384310 32 H 5.559815 5.492821 6.270291 7.037688 7.091131 33 H 3.049843 3.543625 3.918424 3.899899 3.446000 34 H 3.196769 3.609144 4.993485 5.876982 5.634933 35 H 2.758454 4.040153 4.998689 5.055746 4.099515 36 H 7.296780 8.316116 9.604948 10.031207 9.209439 37 H 8.304579 9.118362 10.487183 11.128998 10.480113 38 H 10.013815 10.597398 11.981580 12.807330 12.337598 39 H 8.131984 8.174692 9.462013 10.593026 10.567329 40 H 5.898325 6.137679 7.480730 8.486338 8.320411 41 H 2.146036 1.081634 2.145994 3.402900 3.867495 42 H 3.908190 3.404877 2.147695 1.083161 2.162224 43 H 3.410124 3.868860 3.377266 2.162204 1.083386 44 H 2.752665 3.992907 4.928466 4.987726 4.059044 45 H 3.461357 4.469140 5.690063 6.121649 5.430984 46 H 3.332398 3.678418 4.770647 5.476092 5.248262 47 H 4.010175 4.742997 5.666715 5.989916 5.425477 48 H 2.668755 3.205886 3.956660 4.270892 3.875558 31 32 33 34 35 31 C 0.000000 32 H 6.399877 0.000000 33 H 2.983882 4.162720 0.000000 34 H 4.434773 5.025346 4.939857 0.000000 35 H 2.823876 7.125634 4.717947 3.490889 0.000000 36 H 7.845963 8.835502 8.537836 5.235505 5.212384 37 H 9.101457 8.415027 9.218471 5.622211 6.806272 38 H 10.990903 9.137402 10.836955 6.999120 8.928234 39 H 9.422556 7.414294 9.463209 4.995961 8.072193 40 H 7.124778 6.525157 7.563365 2.752403 5.623870 41 H 3.367021 5.154764 4.126628 3.169560 4.522639 42 H 3.386795 7.796121 4.661899 6.930398 6.063029 43 H 2.135602 7.883682 3.961806 6.556504 4.572218 44 H 2.821671 5.161009 2.696182 3.633694 2.562636 45 H 4.113852 4.605385 3.796699 2.539873 3.070306 46 H 4.258933 7.389844 6.180199 2.647840 3.061403 47 H 4.432657 8.586484 6.758214 3.889004 2.512478 48 H 3.076726 7.833362 5.640787 3.742862 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336627 0.000000 38 H 4.726914 2.457378 0.000000 39 H 6.291864 4.957345 4.303481 0.000000 40 H 4.747485 4.298106 4.956558 2.472106 0.000000 41 H 8.219254 8.790039 10.064951 7.332767 5.455379 42 H 11.095133 12.212068 13.878693 11.571463 9.507766 43 H 9.719465 11.124019 13.085606 11.529186 9.238655 44 H 5.985749 7.000151 8.945330 8.242362 6.075970 45 H 4.836355 5.447321 7.241112 6.598928 4.561346 46 H 5.816689 6.899140 8.475746 6.380763 4.040680 47 H 5.393040 7.007461 8.908449 7.556031 5.157832 48 H 6.714307 8.125851 9.936785 8.085768 5.700225 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475720 5.984677 4.538837 0.000000 45 H 4.538503 7.176816 6.087542 1.771950 0.000000 46 H 3.518034 6.435962 6.082690 4.762080 4.411334 47 H 4.911875 6.909362 6.005898 4.906864 4.853020 48 H 3.563904 5.172120 4.573742 4.424113 4.756263 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319101 0.0729730 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765710355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341147923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000021 -0.000044 0.000069 Rot= 1.000000 0.000002 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3643 3469. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3633 3458. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000702 0.000002020 0.000001350 2 9 0.000000081 0.000001642 0.000001382 3 9 -0.000001450 -0.000000589 -0.000000881 4 8 -0.000000864 -0.000000511 0.000000180 5 7 0.000001004 -0.000001067 0.000001141 6 7 0.000001872 -0.000001038 -0.000000402 7 7 0.000003198 -0.000001067 0.000000010 8 7 -0.000000880 0.000000695 -0.000000637 9 7 -0.000000461 -0.000002841 -0.000002494 10 6 0.000001206 -0.000001676 -0.000001461 11 6 0.000002294 -0.000000709 0.000000212 12 6 0.000001930 -0.000000013 -0.000000062 13 6 -0.000000740 0.000000982 0.000000372 14 6 -0.000000488 0.000001598 0.000000966 15 6 -0.000001504 0.000001112 0.000000460 16 6 0.000001278 0.000000904 0.000000727 17 6 0.000000677 0.000001216 0.000000633 18 6 -0.000000400 0.000000700 0.000000640 19 6 0.000001206 -0.000003066 -0.000000569 20 6 -0.000000251 -0.000000471 0.000000123 21 6 0.000000901 0.000000069 -0.000000086 22 6 0.000000396 -0.000001449 -0.000000742 23 6 -0.000001184 -0.000001383 -0.000000403 24 6 -0.000000507 -0.000001337 -0.000002282 25 6 -0.000000408 -0.000001728 -0.000000932 26 6 -0.000000830 0.000000503 0.000000666 27 6 -0.000000427 -0.000000017 -0.000000651 28 6 -0.000001433 0.000000129 0.000000089 29 6 -0.000000853 0.000000740 0.000000290 30 6 0.000000091 0.000001688 -0.000000040 31 6 0.000000152 0.000000572 0.000001438 32 1 0.000002071 -0.000002410 -0.000001044 33 1 0.000001347 0.000000245 0.000000081 34 1 -0.000000096 -0.000000439 -0.000000298 35 1 -0.000000308 0.000001861 0.000000924 36 1 0.000000555 0.000001430 0.000001118 37 1 0.000000565 0.000000203 0.000000217 38 1 0.000000799 -0.000001193 -0.000000562 39 1 -0.000000948 -0.000002305 -0.000001684 40 1 -0.000000935 -0.000000731 -0.000000854 41 1 -0.000001059 -0.000000593 -0.000000723 42 1 -0.000001021 0.000000787 0.000000330 43 1 -0.000000175 0.000001949 0.000001137 44 1 0.000001148 0.000000916 0.000000802 45 1 0.000001385 0.000000398 0.000000426 46 1 -0.000002249 0.000000935 0.000000092 47 1 -0.000002052 0.000001786 0.000000659 48 1 -0.000001930 0.000001554 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003198 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001085 RMS 0.000000238 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= -4.24D-09 DEPred=-4.33D-09 R= 9.79D-01 Trust test= 9.79D-01 RLast= 5.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00213 0.00378 0.00467 0.00565 Eigenvalues --- 0.00689 0.00815 0.00930 0.01026 0.01599 Eigenvalues --- 0.01675 0.01787 0.01839 0.01901 0.01973 Eigenvalues --- 0.02041 0.02069 0.02086 0.02122 0.02170 Eigenvalues --- 0.02224 0.02227 0.02254 0.02305 0.02314 Eigenvalues --- 0.02404 0.02464 0.02576 0.02681 0.02820 Eigenvalues --- 0.02871 0.03174 0.03417 0.04283 0.04566 Eigenvalues --- 0.04820 0.05110 0.05178 0.05344 0.05470 Eigenvalues --- 0.05586 0.05805 0.06005 0.06554 0.07074 Eigenvalues --- 0.07780 0.07931 0.08890 0.09230 0.10919 Eigenvalues --- 0.11535 0.12253 0.12830 0.13642 0.14062 Eigenvalues --- 0.14427 0.14798 0.14999 0.15532 0.15575 Eigenvalues --- 0.15793 0.15857 0.15925 0.16399 0.16516 Eigenvalues --- 0.17065 0.17812 0.18379 0.19275 0.20109 Eigenvalues --- 0.20355 0.20808 0.21652 0.22088 0.22415 Eigenvalues --- 0.22736 0.22838 0.23596 0.23827 0.24104 Eigenvalues --- 0.24538 0.24823 0.24886 0.26423 0.27444 Eigenvalues --- 0.27896 0.28289 0.29326 0.30041 0.30700 Eigenvalues --- 0.31050 0.32161 0.32643 0.32959 0.34013 Eigenvalues --- 0.34328 0.34532 0.34859 0.34937 0.35192 Eigenvalues --- 0.35283 0.35456 0.35491 0.35542 0.35546 Eigenvalues --- 0.35684 0.35791 0.36055 0.36402 0.36812 Eigenvalues --- 0.37525 0.37909 0.38182 0.38566 0.40214 Eigenvalues --- 0.41547 0.42566 0.42870 0.43712 0.43978 Eigenvalues --- 0.44716 0.45673 0.46296 0.46745 0.46957 Eigenvalues --- 0.48233 0.48624 0.49172 0.49538 0.50513 Eigenvalues --- 0.51367 0.51566 0.52820 0.54078 0.59423 Eigenvalues --- 0.60974 0.65072 1.25801 Eigenvalue 1 is 1.96D-07 Eigenvector: D48 D17 D18 D50 D19 1 0.25825 -0.23391 -0.22618 0.22220 -0.22072 D12 D41 D52 D13 D49 1 0.19219 -0.18091 0.17417 0.16859 0.16745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 157 156 155 154 153 RFO step: Lambda=-2.89320712D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11690 0.00124 0.79387 0.08557 0.00242 Iteration 1 RMS(Cart)= 0.00024570 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 3.27538 0.00000 0.00001 -0.00009 -0.00008 3.27529 R2 3.24657 0.00000 0.00000 -0.00004 -0.00004 3.24653 R3 2.55985 0.00000 0.00000 -0.00001 -0.00001 2.55984 R4 2.54148 0.00000 0.00000 0.00003 0.00003 2.54151 R5 2.65408 0.00000 0.00000 0.00002 0.00002 2.65410 R6 1.84111 0.00000 0.00000 -0.00007 -0.00007 1.84104 R7 2.55559 0.00000 0.00000 0.00002 0.00002 2.55561 R8 2.54012 0.00000 0.00000 -0.00001 -0.00001 2.54011 R9 2.73569 0.00000 0.00000 0.00002 0.00002 2.73572 R10 2.49454 0.00000 0.00000 -0.00004 -0.00004 2.49451 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00003 0.00003 2.49734 R13 2.46223 0.00000 0.00000 -0.00001 -0.00001 2.46222 R14 2.60716 0.00000 0.00000 0.00010 0.00010 2.60726 R15 2.19182 0.00000 0.00000 -0.00001 -0.00001 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00003 0.00003 2.04183 R18 2.93579 0.00000 0.00000 -0.00006 -0.00006 2.93573 R19 2.06049 0.00000 0.00000 0.00002 0.00002 2.06051 R20 2.06039 0.00000 0.00000 -0.00003 -0.00002 2.06037 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90170 0.00000 0.00000 0.00002 0.00002 2.90173 R24 2.84684 0.00000 0.00000 -0.00008 -0.00008 2.84676 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06363 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06424 R28 2.06410 0.00000 0.00000 0.00002 0.00002 2.06412 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 -0.00001 -0.00001 2.04048 R31 2.78673 0.00000 0.00000 0.00003 0.00003 2.78676 R32 2.71258 0.00000 0.00000 -0.00004 -0.00004 2.71254 R33 2.64609 0.00000 0.00000 0.00006 0.00006 2.64614 R34 2.64536 0.00000 0.00000 0.00001 0.00001 2.64536 R35 2.61841 0.00000 0.00000 -0.00004 -0.00004 2.61836 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00003 0.00003 2.64506 R38 2.04820 0.00000 0.00000 -0.00001 -0.00001 2.04819 R39 2.64400 0.00000 0.00000 0.00001 0.00001 2.64401 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04765 R43 2.63380 0.00000 0.00000 -0.00001 -0.00001 2.63380 R44 2.63595 0.00000 0.00000 0.00003 0.00003 2.63598 R45 2.61785 0.00000 0.00000 0.00003 0.00003 2.61788 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04399 R47 2.61717 0.00000 0.00000 -0.00002 -0.00002 2.61715 R48 2.62747 0.00000 0.00000 0.00001 0.00001 2.62748 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61597 0.00000 0.00000 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00001 0.00001 2.04731 A1 1.56333 0.00000 0.00000 0.00004 0.00004 1.56337 A2 1.86062 0.00000 0.00000 0.00003 0.00003 1.86065 A3 1.91280 0.00000 0.00000 -0.00002 -0.00002 1.91278 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00003 0.00003 2.25555 A6 1.78838 0.00000 0.00000 0.00003 0.00003 1.78841 A7 1.78572 0.00000 0.00000 0.00001 0.00001 1.78573 A8 1.95766 0.00000 0.00000 -0.00002 -0.00002 1.95764 A9 2.00893 0.00000 0.00000 -0.00001 -0.00001 2.00892 A10 2.12277 0.00000 0.00000 0.00001 0.00001 2.12278 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 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 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 -0.00002 -0.00001 1.95448 A16 1.90063 0.00000 0.00000 -0.00003 -0.00002 1.90061 A17 1.86029 0.00000 0.00000 -0.00001 -0.00001 1.86028 A18 1.93134 0.00000 0.00000 0.00003 0.00003 1.93137 A19 1.91787 0.00000 0.00000 -0.00001 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00002 0.00002 1.89711 A21 1.91353 0.00000 0.00000 0.00007 0.00007 1.91360 A22 1.92945 0.00000 0.00000 -0.00009 -0.00009 1.92936 A23 1.86964 0.00000 0.00000 -0.00001 -0.00001 1.86963 A24 1.91500 0.00000 0.00000 0.00009 0.00009 1.91509 A25 1.90810 0.00000 0.00000 -0.00003 -0.00003 1.90807 A26 1.92754 0.00000 0.00000 -0.00003 -0.00003 1.92751 A27 1.94413 0.00000 0.00000 -0.00004 -0.00004 1.94408 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88490 0.00000 0.00000 0.00007 0.00007 1.88496 A30 1.91484 0.00000 0.00000 -0.00004 -0.00004 1.91480 A31 1.90222 0.00000 0.00000 -0.00005 -0.00005 1.90217 A32 1.88995 0.00000 0.00000 0.00006 0.00006 1.89000 A33 1.92286 0.00000 0.00000 0.00001 0.00001 1.92287 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00002 0.00002 1.92879 A36 1.89866 0.00000 0.00000 -0.00001 -0.00001 1.89865 A37 1.89668 0.00000 0.00000 -0.00001 -0.00001 1.89666 A38 1.89083 0.00000 0.00000 -0.00001 -0.00001 1.89081 A39 1.98478 0.00000 0.00000 0.00001 0.00001 1.98479 A40 2.14640 0.00000 0.00000 0.00004 0.00003 2.14643 A41 2.15192 0.00000 0.00000 -0.00005 -0.00005 2.15187 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10973 0.00000 0.00000 -0.00001 -0.00001 2.10972 A44 2.24729 0.00000 0.00000 0.00002 0.00002 2.24731 A45 1.99295 0.00000 0.00000 -0.00002 -0.00002 1.99293 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00002 0.00002 2.20845 A48 2.11336 0.00000 0.00000 -0.00004 -0.00004 2.11332 A49 2.09043 0.00000 0.00000 0.00004 0.00004 2.09047 A50 2.07939 0.00000 0.00000 -0.00001 -0.00001 2.07939 A51 2.10630 0.00000 0.00000 0.00001 0.00001 2.10631 A52 2.10029 0.00000 0.00000 0.00002 0.00002 2.10031 A53 2.07645 0.00000 0.00000 -0.00003 -0.00002 2.07642 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08793 A55 2.09921 0.00000 0.00000 0.00000 -0.00001 2.09920 A56 2.09600 0.00000 0.00000 0.00001 0.00001 2.09601 A57 2.09185 0.00000 0.00000 -0.00003 -0.00003 2.09182 A58 2.09286 0.00000 0.00000 0.00003 0.00003 2.09288 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00001 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00002 0.00002 2.09574 A62 2.09958 0.00000 0.00000 -0.00002 -0.00002 2.09956 A63 2.10633 0.00000 0.00000 -0.00001 -0.00001 2.10633 A64 2.08526 0.00000 0.00000 0.00002 0.00002 2.08529 A65 2.09157 0.00000 0.00000 -0.00002 -0.00002 2.09155 A66 2.09924 0.00000 0.00000 0.00004 0.00005 2.09929 A67 2.13976 0.00000 0.00000 -0.00005 -0.00005 2.13970 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09302 A70 2.08884 0.00000 0.00000 -0.00001 -0.00001 2.08883 A71 2.10130 0.00000 0.00000 0.00002 0.00002 2.10132 A72 2.06890 0.00000 0.00000 -0.00001 -0.00001 2.06889 A73 2.07604 0.00000 0.00000 -0.00001 -0.00001 2.07603 A74 2.13825 0.00000 0.00000 0.00002 0.00002 2.13827 A75 2.06201 0.00000 0.00000 -0.00001 -0.00001 2.06200 A76 2.10256 0.00000 0.00000 0.00002 0.00002 2.10258 A77 2.11862 0.00000 0.00000 -0.00001 -0.00001 2.11861 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 -0.00001 -0.00001 2.08327 A81 2.08377 0.00000 0.00000 -0.00002 -0.00002 2.08374 A82 2.05170 0.00000 0.00000 0.00002 0.00002 2.05172 A83 2.14768 0.00000 0.00000 -0.00001 0.00000 2.14767 A84 3.14150 0.00000 0.00000 0.00004 0.00004 3.14154 A85 3.14189 0.00000 -0.00001 -0.00018 -0.00019 3.14170 D1 0.00026 0.00000 0.00000 -0.00004 -0.00004 0.00022 D2 3.12762 0.00000 -0.00001 -0.00009 -0.00010 3.12752 D3 0.00807 0.00000 0.00000 0.00008 0.00007 0.00814 D4 -3.11310 0.00000 0.00000 0.00020 0.00020 -3.11289 D5 1.26448 0.00000 0.00000 -0.00014 -0.00015 1.26434 D6 -0.84895 0.00000 -0.00001 -0.00024 -0.00024 -0.84919 D7 -2.94999 0.00000 0.00000 -0.00014 -0.00015 -2.95014 D8 0.00508 0.00000 0.00000 -0.00008 -0.00007 0.00500 D9 3.08668 0.00000 0.00000 0.00026 0.00025 3.08693 D10 -0.00608 0.00000 0.00000 0.00006 0.00006 -0.00602 D11 -3.14014 0.00000 0.00000 0.00011 0.00010 -3.14004 D12 -3.08133 0.00000 0.00001 -0.00031 -0.00030 -3.08163 D13 0.06780 0.00000 0.00001 -0.00026 -0.00026 0.06754 D14 -1.58259 0.00000 -0.00001 -0.00002 -0.00002 -1.58261 D15 2.55897 0.00000 -0.00001 -0.00003 -0.00004 2.55894 D16 0.51527 0.00000 -0.00001 -0.00004 -0.00004 0.51523 D17 1.48602 0.00000 -0.00001 0.00039 0.00037 1.48639 D18 -0.65560 0.00000 -0.00001 0.00037 0.00036 -0.65524 D19 -2.69931 0.00000 -0.00001 0.00036 0.00035 -2.69895 D20 -0.00262 0.00000 0.00000 0.00007 0.00007 -0.00255 D21 3.13200 0.00000 0.00000 -0.00006 -0.00006 3.13194 D22 -0.00085 0.00000 0.00000 -0.00004 -0.00004 -0.00089 D23 -3.13534 0.00000 0.00000 0.00009 0.00009 -3.13525 D24 0.00412 0.00000 0.00000 -0.00001 -0.00001 0.00410 D25 3.13783 0.00000 0.00000 -0.00006 -0.00006 3.13777 D26 -0.00853 0.00000 0.00000 -0.00001 -0.00001 -0.00854 D27 -3.13584 0.00000 0.00001 0.00004 0.00005 -3.13579 D28 0.01515 0.00000 0.00000 0.00007 0.00007 0.01523 D29 -3.13629 0.00000 0.00000 -0.00004 -0.00004 -3.13634 D30 0.95272 0.00000 -0.00001 0.00013 0.00013 0.95285 D31 3.07485 0.00000 0.00000 0.00012 0.00012 3.07497 D32 -1.09202 0.00000 -0.00001 0.00013 0.00012 -1.09190 D33 3.07681 0.00000 0.00000 0.00011 0.00011 3.07692 D34 -1.08424 0.00000 0.00000 0.00010 0.00010 -1.08415 D35 1.03207 0.00000 0.00000 0.00011 0.00010 1.03217 D36 -1.11122 0.00000 0.00000 0.00016 0.00016 -1.11107 D37 1.01091 0.00000 0.00000 0.00015 0.00014 1.01105 D38 3.12722 0.00000 0.00000 0.00015 0.00015 3.12737 D39 -1.04232 0.00000 -0.00001 0.00025 0.00024 -1.04208 D40 1.08947 0.00000 -0.00001 0.00018 0.00017 1.08964 D41 -3.13059 0.00000 -0.00001 0.00030 0.00029 -3.13030 D42 3.12830 0.00000 -0.00001 0.00017 0.00016 3.12846 D43 -1.02309 0.00000 -0.00001 0.00010 0.00009 -1.02300 D44 1.04003 0.00000 -0.00001 0.00021 0.00021 1.04024 D45 1.02373 0.00000 -0.00001 0.00016 0.00015 1.02388 D46 -3.12766 0.00000 -0.00001 0.00009 0.00008 -3.12758 D47 -1.06454 0.00000 -0.00001 0.00020 0.00020 -1.06434 D48 -0.02878 0.00000 -0.00001 -0.00041 -0.00042 -0.02920 D49 -3.13849 0.00000 -0.00001 -0.00026 -0.00027 -3.13876 D50 2.04346 0.00000 -0.00001 -0.00035 -0.00036 2.04310 D51 -1.06625 0.00000 -0.00001 -0.00021 -0.00022 -1.06646 D52 -2.13103 0.00000 -0.00001 -0.00027 -0.00028 -2.13131 D53 1.04245 0.00000 -0.00001 -0.00013 -0.00014 1.04231 D54 1.00705 0.00000 0.00000 -0.00012 -0.00012 1.00693 D55 3.10352 0.00000 0.00000 -0.00012 -0.00012 3.10339 D56 -1.08916 0.00000 0.00000 -0.00013 -0.00013 -1.08929 D57 -1.13154 0.00000 0.00000 -0.00008 -0.00008 -1.13162 D58 0.96493 0.00000 0.00000 -0.00009 -0.00008 0.96484 D59 3.05543 0.00000 0.00000 -0.00009 -0.00009 3.05534 D60 3.08502 0.00000 0.00000 -0.00010 -0.00010 3.08492 D61 -1.10170 0.00000 0.00000 -0.00010 -0.00010 -1.10180 D62 0.98880 0.00000 0.00000 -0.00011 -0.00010 0.98870 D63 2.36966 0.00000 0.00002 0.00003 0.00005 2.36971 D64 -0.78751 0.00000 0.00001 -0.00003 -0.00002 -0.78753 D65 -1.76458 0.00000 0.00002 -0.00004 -0.00002 -1.76460 D66 1.36143 0.00000 0.00001 -0.00010 -0.00009 1.36134 D67 0.30964 0.00000 0.00002 -0.00009 -0.00007 0.30956 D68 -2.84754 0.00000 0.00001 -0.00015 -0.00014 -2.84768 D69 -0.01466 0.00000 0.00000 -0.00010 -0.00010 -0.01476 D70 3.13763 0.00000 0.00000 0.00003 0.00003 3.13766 D71 3.10445 0.00000 0.00000 -0.00024 -0.00024 3.10421 D72 -0.02645 0.00000 0.00000 -0.00011 -0.00011 -0.02656 D73 2.83194 0.00000 0.00001 -0.00006 -0.00005 2.83189 D74 -0.30744 0.00000 0.00001 0.00000 0.00001 -0.30742 D75 -0.32084 0.00000 0.00001 -0.00019 -0.00018 -0.32102 D76 2.82297 0.00000 0.00001 -0.00013 -0.00012 2.82285 D77 3.13259 0.00000 0.00000 0.00012 0.00012 3.13272 D78 -0.02754 0.00000 0.00001 0.00015 0.00015 -0.02739 D79 -0.01120 0.00000 0.00000 0.00006 0.00006 -0.01114 D80 3.11185 0.00000 0.00000 0.00009 0.00009 3.11194 D81 -3.13623 0.00000 -0.00001 -0.00009 -0.00010 -3.13633 D82 -0.00116 0.00000 0.00000 -0.00008 -0.00009 -0.00125 D83 0.00754 0.00000 -0.00001 -0.00004 -0.00004 0.00749 D84 -3.14058 0.00000 0.00000 -0.00003 -0.00003 -3.14061 D85 0.00727 0.00000 0.00001 -0.00007 -0.00006 0.00721 D86 3.13921 0.00000 0.00000 0.00006 0.00007 3.13927 D87 -3.11603 0.00000 0.00000 -0.00009 -0.00009 -3.11612 D88 0.01590 0.00000 0.00000 0.00004 0.00004 0.01594 D89 3.13798 0.00000 -0.00001 0.00002 0.00000 3.13799 D90 0.00040 0.00000 -0.00001 0.00004 0.00003 0.00044 D91 0.00603 0.00000 -0.00001 -0.00011 -0.00012 0.00591 D92 -3.13155 0.00000 0.00000 -0.00009 -0.00009 -3.13164 D93 -3.14159 0.00000 0.00001 0.00001 0.00002 -3.14157 D94 0.00317 0.00000 0.00001 0.00004 0.00004 0.00322 D95 -0.00401 0.00000 0.00000 -0.00001 -0.00001 -0.00402 D96 3.14075 0.00000 0.00000 0.00001 0.00002 3.14077 D97 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13506 D99 3.13840 0.00000 0.00000 -0.00001 -0.00001 3.13839 D100 0.00335 0.00000 0.00000 -0.00002 -0.00003 0.00333 D101 -3.10966 0.00000 0.00000 0.00012 0.00013 -3.10953 D102 0.02720 0.00000 0.00000 0.00009 0.00009 0.02730 D103 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00175 D104 3.13862 0.00000 0.00000 -0.00005 -0.00005 3.13858 D105 -0.02213 0.00000 0.00000 0.00004 0.00004 -0.02210 D106 3.10873 0.00000 0.00000 -0.00021 -0.00021 3.10852 D107 -3.13280 0.00000 0.00000 0.00018 0.00018 -3.13262 D108 -0.00193 0.00000 0.00000 -0.00007 -0.00007 -0.00200 D109 3.13916 0.00000 0.00000 -0.00002 -0.00001 3.13915 D110 -0.00044 0.00000 0.00000 0.00009 0.00009 -0.00035 D111 0.00233 0.00000 0.00000 0.00002 0.00002 0.00235 D112 -3.13727 0.00000 0.00000 0.00012 0.00012 -3.13715 D113 -3.14042 0.00000 0.00000 0.00003 0.00003 -3.14039 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 -0.00007 -0.00007 -0.00090 D116 3.14022 0.00000 0.00000 -0.00010 -0.00010 3.14012 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 -0.00007 -0.00006 3.14109 D119 -3.14035 0.00000 0.00000 0.00002 0.00002 -3.14034 D120 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D121 3.13176 0.00000 0.00000 -0.00016 -0.00016 3.13160 D122 0.00071 0.00000 0.00000 0.00008 0.00009 0.00080 D123 -0.00873 0.00000 0.00000 -0.00011 -0.00011 -0.00884 D124 -3.13978 0.00000 0.00000 0.00014 0.00014 -3.13964 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001207 0.000006 NO RMS Displacement 0.000246 0.000004 NO Predicted change in Energy=-3.385735D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927732 6.677247 2 9 0 -2.007093 10.812063 2.835806 3 9 0 2.412170 9.469992 -0.000039 4 8 0 1.072934 8.393138 4.471131 5 7 0 1.117498 11.169597 5.084111 6 7 0 2.152242 10.906449 5.914146 7 7 0 2.699551 12.551182 4.462087 8 7 0 -0.511434 7.358183 6.486207 9 7 0 3.789733 4.282152 11.978777 10 6 0 3.071773 11.759435 5.502598 11 6 0 1.463953 12.145509 4.227165 12 6 0 -0.104649 10.396042 5.145290 13 6 0 -0.064447 9.168924 4.193453 14 6 0 -1.365200 8.319406 4.372201 15 6 0 -1.373704 7.104118 3.433666 16 6 0 -1.499437 7.859341 5.800376 17 6 0 -2.209354 7.235612 8.040518 18 6 0 -0.891021 7.007090 7.765356 19 6 0 2.997702 4.744300 11.268589 20 6 0 0.109593 6.428873 8.681410 21 6 0 -0.108482 6.398450 10.064269 22 6 0 0.832728 5.843689 10.916439 23 6 0 2.017398 5.316147 10.389719 24 6 0 2.251155 5.348761 9.010619 25 6 0 1.300481 5.902388 8.167381 26 6 0 0.062458 9.652274 2.751375 27 6 0 1.188058 9.325599 1.997165 28 6 0 1.313285 9.799975 0.701632 29 6 0 0.352918 10.600533 0.105939 30 6 0 -0.775699 10.932605 0.846999 31 6 0 -0.899381 10.457557 2.141354 32 1 0 4.042922 11.816849 5.973543 33 1 0 0.794221 12.525056 3.468968 34 1 0 0.904653 7.946267 5.320321 35 1 0 -2.219808 8.956934 4.135742 36 1 0 -2.757962 7.021825 8.945635 37 1 0 -1.011664 6.825567 10.485877 38 1 0 0.658106 5.825564 11.985981 39 1 0 3.169831 4.940177 8.605519 40 1 0 1.475308 5.923934 7.098222 41 1 0 1.961458 8.705679 2.430153 42 1 0 0.485420 10.954263 -0.909222 43 1 0 -1.559052 11.555901 0.432764 44 1 0 -0.946008 11.045107 4.900855 45 1 0 -0.209809 10.061366 6.177612 46 1 0 -0.494497 6.482261 3.614811 47 1 0 -2.270271 6.502717 3.600143 48 1 0 -1.365038 7.426425 2.390051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903861 0.000000 3 F 8.728088 5.419691 0.000000 4 O 4.649148 4.244061 4.790045 0.000000 5 N 5.472034 3.865977 5.514835 2.843669 0.000000 6 N 5.993962 5.175438 6.091679 3.092560 1.352369 7 N 7.660759 5.274640 5.430183 4.464895 2.190566 8 N 2.553148 5.243253 7.421494 2.764396 4.375633 9 N 9.348830 12.642660 13.126439 8.980309 10.105156 10 C 7.269253 5.814136 5.996302 4.048609 2.083802 11 C 6.607276 3.970154 5.091833 3.780569 1.344169 12 C 4.096517 3.020941 5.802271 2.419260 1.447679 13 C 4.035547 2.883918 4.879513 1.404488 2.488565 14 C 2.848870 2.997644 5.891422 2.441254 3.846322 15 C 3.717655 3.808868 5.632098 2.953633 5.045610 16 C 1.733210 4.214849 7.179114 2.944304 4.280092 17 C 1.717989 6.318302 9.539470 4.985359 5.940078 18 C 2.539580 6.326445 8.790809 4.078011 5.343192 19 C 8.191581 11.531589 12.233437 7.951364 9.114131 20 C 3.986066 7.606826 9.482500 4.744766 6.035801 21 C 4.704307 8.679596 10.820275 6.054562 7.004916 22 C 6.078604 9.901815 11.610951 6.935372 7.903318 23 C 6.760616 10.171687 11.196309 6.737178 7.951237 24 C 6.292523 9.279475 9.909714 5.591367 7.112298 25 C 4.975506 7.966846 8.981670 4.462944 6.106024 26 C 5.265144 2.373874 3.622796 2.358823 2.976077 27 C 6.429434 3.622414 2.346939 2.646365 3.596463 28 C 7.599770 4.074792 1.344909 4.030643 4.595685 29 C 7.843498 3.614771 2.351568 4.944281 5.068590 30 C 6.923658 2.342267 3.608215 4.795901 4.646878 31 C 5.599747 1.354609 4.065368 3.685067 3.637942 32 H 8.069897 6.888953 6.621991 4.774920 3.125400 33 H 6.765408 3.344039 4.897466 4.260840 2.133182 34 H 4.127048 4.781617 5.735903 0.974236 3.238975 35 H 2.848890 2.275211 6.230822 3.357455 4.114960 36 H 2.453864 7.229088 10.618327 6.047929 6.865462 37 H 4.432351 8.683698 11.343282 6.555913 7.251414 38 H 6.777288 10.756122 12.650031 7.952200 8.741026 39 H 7.114984 9.724668 9.754430 5.780405 7.444331 40 H 4.915010 7.361325 7.989840 3.627737 5.630422 41 H 6.571810 4.511186 2.587112 2.247832 3.718421 42 H 8.877675 4.500897 2.596544 5.987715 6.030417 43 H 7.362955 2.555122 4.506544 5.765313 5.380351 44 H 4.130783 2.333375 6.146309 3.360615 2.075365 45 H 3.542264 3.868002 6.737052 2.709334 2.045890 46 H 4.208317 4.652094 5.517462 2.615641 5.169960 47 H 3.467193 4.384511 6.609939 3.938189 5.954738 48 H 4.613165 3.474691 4.914875 3.348005 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261231 0.000000 8 N 4.473545 6.432318 0.000000 9 N 9.129208 11.227911 7.624325 0.000000 10 C 1.320036 1.359439 5.760024 9.917970 0.000000 11 C 2.203388 1.321537 5.650125 11.284021 2.088269 12 C 2.438280 3.602072 3.345462 9.962049 3.475078 13 C 3.300529 4.376244 2.955554 9.967273 4.273229 14 C 4.630635 5.868407 2.474245 10.036571 5.726982 15 C 5.748287 6.878922 3.182148 10.375139 6.761267 16 C 4.757370 6.437071 1.302948 8.885058 6.016259 17 C 6.084408 8.072038 2.305177 7.760274 7.402454 18 C 5.281423 7.385171 1.379702 6.862045 6.588521 19 C 8.207127 10.361697 6.482098 1.159854 9.080984 20 C 5.646135 7.873577 2.463373 5.387437 6.877081 21 C 6.531190 8.782118 3.726391 4.831163 7.724185 22 C 7.238479 9.493900 4.871080 3.508680 8.325806 23 C 7.162430 9.378053 5.079597 2.595269 8.155466 24 C 6.362847 8.530244 4.247626 3.509251 7.353664 25 C 5.553664 7.739060 2.868575 4.832006 6.674095 26 C 3.992903 4.276033 4.420540 11.308216 4.589699 27 C 4.332607 4.331840 5.187532 11.482058 4.664762 28 C 5.394297 4.861265 6.538597 12.796608 5.475494 29 C 6.088220 5.318622 7.208866 13.881567 6.152979 30 C 5.852307 5.269347 6.681840 13.747297 6.096006 31 C 4.873179 4.766695 5.351109 12.525906 5.363107 32 H 2.099292 2.151369 6.394112 9.638392 1.080840 33 H 3.231564 2.148779 6.124136 12.220287 3.147868 34 H 3.266770 5.016320 1.926248 8.129235 4.389748 35 H 5.106677 6.101247 3.316509 10.930754 6.141917 36 H 6.956316 8.969973 3.347956 7.718684 8.263490 37 H 6.896711 9.101748 4.065867 5.634814 8.114838 38 H 8.056985 10.296135 5.827886 3.491312 9.114323 39 H 6.623849 8.678513 4.887735 3.492299 7.492664 40 H 5.165823 7.236600 2.525623 5.645515 6.256819 41 H 4.125287 4.411511 4.937865 10.681124 4.471928 42 H 7.024168 6.025237 8.283591 14.884088 6.960528 43 H 6.651394 5.946573 7.440599 14.656990 6.869439 44 H 3.262689 3.968737 4.036781 10.874824 4.124916 45 H 2.522472 4.196020 2.737408 9.113132 3.756044 46 H 5.644963 6.910254 3.002073 9.651478 6.643086 47 H 6.656281 7.875659 3.486358 10.576203 7.732390 48 H 6.074625 6.861293 4.184709 11.331451 6.938892 11 12 13 14 15 11 C 0.000000 12 C 2.522716 0.000000 13 C 3.346222 1.553521 0.000000 14 C 4.760693 2.549328 1.563838 0.000000 15 C 5.839312 3.921342 2.560245 1.535528 0.000000 16 C 5.443153 2.968068 2.521191 1.506441 2.487466 17 C 7.220937 4.774982 4.810222 3.917111 4.683876 18 C 6.668437 4.355242 4.256201 3.668859 4.359580 19 C 10.330147 8.891657 8.888847 8.909347 9.277066 20 C 7.372551 5.318691 5.261172 4.931371 5.494993 21 C 8.341044 6.338542 6.491838 6.137513 6.787022 22 C 9.211827 7.410044 7.553850 7.333970 7.902463 23 C 9.215398 7.603450 7.587601 7.528085 7.942487 24 C 8.348467 6.779796 6.569684 6.589209 6.879192 25 C 7.384347 5.594672 5.322160 5.229840 5.568077 26 C 3.218442 2.512358 1.526211 2.538074 3.003528 27 C 3.605678 3.567580 2.533179 3.629372 3.682545 28 C 4.237171 4.702332 3.806466 4.779062 4.685249 29 C 4.539367 5.064211 4.351030 5.133853 5.126393 30 C 4.232340 4.383322 3.849052 4.427569 4.658945 31 C 3.575631 3.107895 2.562967 3.124956 3.624998 32 H 3.131922 4.461730 5.201029 6.636579 7.615816 33 H 1.080491 2.854947 3.539182 4.813150 5.838468 34 H 4.375093 2.655320 1.924546 2.488051 3.075645 35 H 4.872932 2.750294 2.166530 1.092112 2.154468 36 H 8.144977 5.733065 5.869266 4.953767 5.683726 37 H 8.579157 6.487900 6.781087 6.303458 7.066990 38 H 10.039438 8.262332 8.510208 8.263333 8.882852 39 H 8.602140 7.243057 6.914419 7.064466 7.216261 40 H 6.852086 5.129323 4.619360 4.608466 4.789434 41 H 3.912696 3.807636 2.725457 3.871357 3.833450 42 H 5.362748 6.108756 5.433882 6.185522 6.094312 43 H 4.887093 5.066405 4.698328 5.102121 5.371977 44 H 2.733616 1.090376 2.190349 2.807961 4.226934 45 H 3.308984 1.090301 2.180474 2.762039 4.198715 46 H 6.023527 4.220430 2.781714 2.169532 1.092028 47 H 6.795490 4.715440 3.510888 2.171540 1.092350 48 H 5.800684 4.242469 2.824907 2.174013 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226578 1.365993 0.000000 19 C 7.734927 6.613660 5.702194 0.000000 20 C 3.596606 2.537535 1.474692 4.227582 0.000000 21 C 4.716964 3.034810 2.503560 3.719539 1.400280 22 C 5.972935 4.411647 3.775465 2.453523 2.420892 23 C 6.316489 5.202742 4.266787 1.435415 2.792167 24 C 5.538557 4.939377 3.764838 2.453800 2.421014 25 C 4.155950 3.756664 2.486900 3.720110 1.399867 26 C 3.866592 6.243110 5.748576 10.258986 6.749655 27 C 4.882310 7.241034 6.555157 10.498686 7.364322 28 C 6.137968 8.534881 7.909195 11.834597 8.745859 29 C 6.585739 8.991411 8.551426 12.880027 9.539426 30 C 5.874069 8.214003 7.955290 12.694219 9.079941 31 C 4.527608 6.848146 6.598121 11.451418 7.747300 32 H 6.812459 8.021912 7.119562 8.896681 7.199576 33 H 5.697827 7.609123 7.193535 11.235194 8.049951 34 H 2.453091 4.195419 3.175641 7.072152 3.772469 35 H 2.120059 4.267357 4.329165 9.790107 5.699149 36 H 3.489695 1.079774 2.208788 6.611422 2.940116 37 H 4.822917 2.753612 2.729238 4.584684 2.161177 38 H 6.859516 5.077129 4.648599 2.675349 3.403680 39 H 6.180001 5.875702 4.633414 2.675806 3.403973 40 H 3.778797 4.023077 2.686597 4.593602 2.150958 41 H 4.904333 7.143736 6.283807 9.740856 6.905900 42 H 7.650941 10.059226 9.629282 13.898715 10.611344 43 H 6.517620 8.773011 8.654760 13.585913 9.854489 44 H 3.356267 5.095663 4.951159 9.787801 6.059415 45 H 2.579605 3.931092 3.509072 8.029780 4.423350 46 H 2.771813 4.805742 4.202345 8.590476 5.102764 47 H 2.697338 4.500863 4.416528 9.468296 5.611459 48 H 3.440319 5.716385 5.412434 10.249669 6.538412 21 22 23 24 25 21 C 0.000000 22 C 1.385579 0.000000 23 C 2.407626 1.399706 0.000000 24 C 2.789250 2.426734 1.399151 0.000000 25 C 2.414424 2.789186 2.407579 1.386122 0.000000 26 C 8.005936 9.042505 8.998227 7.904983 6.702795 27 C 8.679135 9.581409 9.338012 8.132278 7.057094 28 C 10.062344 10.964735 10.698575 9.472706 8.421920 29 C 10.818444 11.820519 11.681239 10.510839 9.378554 30 C 10.293775 11.396390 11.419698 10.343396 9.121490 31 C 8.937251 10.064298 10.147769 9.122087 7.867779 32 H 7.957841 8.391436 8.115693 7.366846 6.878571 33 H 9.046998 10.005347 10.067836 9.183233 8.135792 34 H 5.091878 5.978506 5.818464 4.709395 3.527020 35 H 6.793451 8.061521 8.385790 7.534776 6.162532 36 H 2.942735 4.262057 5.272455 5.281536 4.281330 37 H 1.084399 2.133366 3.385678 3.873414 3.402014 38 H 2.146819 1.083855 2.157599 3.408508 3.873017 39 H 3.873222 3.408627 2.157041 1.083980 2.147623 40 H 3.395731 3.872741 3.390755 2.142434 1.083572 41 H 8.239399 9.026742 8.651402 7.392926 6.419588 42 H 11.896456 12.887391 12.720117 11.530079 10.419716 43 H 11.021314 12.176100 12.282772 11.252816 9.998171 44 H 6.996694 8.148982 8.469380 7.717537 6.493417 45 H 5.341660 6.429010 6.724537 6.024195 4.851521 46 H 6.461543 7.448695 7.319072 6.159396 4.927889 47 H 6.816827 7.974403 8.117290 7.144799 5.828406 48 H 7.844061 8.946201 8.938055 7.824669 6.542569 26 27 28 29 30 26 C 0.000000 27 C 1.393745 0.000000 28 C 2.405791 1.385323 0.000000 29 C 2.825224 2.428919 1.384936 0.000000 30 C 2.443031 2.785981 2.380721 1.390402 0.000000 31 C 1.394898 2.378975 2.720497 2.394078 1.384313 32 H 5.559842 5.492555 6.269908 7.037352 7.091012 33 H 3.050130 3.543704 3.918372 3.899807 3.446051 34 H 3.196754 3.609189 4.993546 5.877016 5.634927 35 H 2.758389 4.040171 4.998658 5.055655 4.099337 36 H 7.296772 8.316230 9.605037 10.031198 9.209314 37 H 8.304609 9.118507 10.487323 11.129041 10.480048 38 H 10.013813 10.597525 11.981725 12.807375 12.337527 39 H 8.132074 8.174943 9.462337 10.593275 10.567451 40 H 5.898452 6.137965 7.481063 8.486598 8.320553 41 H 2.146025 1.081631 2.146018 3.402916 3.867505 42 H 3.908202 3.404898 2.147694 1.083159 2.162221 43 H 3.410139 3.868877 3.377260 2.162215 1.083389 44 H 2.752681 3.992789 4.928309 4.987592 4.058991 45 H 3.461298 4.468951 5.689859 6.121484 5.430904 46 H 3.332372 3.678633 4.770945 5.476354 5.248373 47 H 4.010204 4.743231 5.667023 5.990215 5.425629 48 H 2.668839 3.206169 3.957008 4.271241 3.875775 31 32 33 34 35 31 C 0.000000 32 H 6.399977 0.000000 33 H 2.984191 4.162753 0.000000 34 H 4.434743 5.025618 4.940143 0.000000 35 H 2.823647 7.125897 4.718098 3.490979 0.000000 36 H 7.845815 8.836153 8.537999 5.235670 5.212420 37 H 9.101375 8.415633 9.218590 5.622384 6.806361 38 H 10.990806 9.137936 10.837031 6.999228 8.928276 39 H 9.422600 7.414729 9.463513 4.996012 8.072264 40 H 7.124845 6.525640 7.563740 2.752527 5.623989 41 H 3.367028 5.154365 4.126647 3.169640 4.522737 42 H 3.386798 7.795660 4.661683 6.930440 6.062941 43 H 2.135604 7.883555 3.961779 6.556487 4.572010 44 H 2.821744 5.160975 2.696098 3.633691 2.562895 45 H 4.113861 4.605332 3.796656 2.539806 3.070683 46 H 4.258872 7.389832 6.180407 2.647583 3.061385 47 H 4.432625 8.586584 6.758467 3.888828 2.512488 48 H 3.076760 7.833471 5.641143 3.742755 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.336754 0.000000 38 H 4.726972 2.457326 0.000000 39 H 6.291874 4.957353 4.303510 0.000000 40 H 4.747512 4.298160 4.956580 2.472070 0.000000 41 H 8.219476 8.790277 10.065170 7.333097 5.455760 42 H 11.095125 12.212112 13.878747 11.571758 9.508062 43 H 9.719269 11.123883 13.085465 11.529270 9.238762 44 H 5.985835 7.000093 8.945157 8.242260 6.075986 45 H 4.836718 5.447432 7.241025 6.598733 4.561303 46 H 5.816536 6.899048 8.475626 6.380633 4.040545 47 H 5.392735 7.007257 8.908210 7.555794 5.157606 48 H 6.714135 8.125780 9.936686 8.085697 5.700167 41 42 43 44 45 41 H 0.000000 42 H 4.287918 0.000000 43 H 4.950486 2.518484 0.000000 44 H 4.475561 5.984499 4.538786 0.000000 45 H 4.538252 7.176616 6.087476 1.771960 0.000000 46 H 3.518340 6.436297 6.082806 4.762073 4.411234 47 H 4.912173 6.909738 6.006063 4.907019 4.853125 48 H 3.564221 5.172528 4.573969 4.424317 4.756373 46 47 48 46 H 0.000000 47 H 1.775953 0.000000 48 H 1.774634 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319147 0.0729729 0.0655451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4731330418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4306771143 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000026 -0.000019 0.000040 Rot= 1.000000 0.000002 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3645 3573. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 3042 2472. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738097 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000030217 0.000005666 -0.000001230 2 9 -0.000005819 0.000001396 -0.000004877 3 9 -0.000010918 0.000000615 0.000005257 4 8 0.000013803 0.000031226 -0.000025288 5 7 0.000007376 0.000009181 0.000017115 6 7 -0.000013823 -0.000025001 0.000005183 7 7 -0.000010956 -0.000003206 -0.000012061 8 7 0.000000704 -0.000010744 0.000053099 9 7 0.000005992 -0.000014759 0.000008176 10 6 0.000000243 0.000015849 -0.000005326 11 6 0.000012356 0.000006633 -0.000002806 12 6 0.000010497 0.000007841 -0.000002010 13 6 -0.000002762 -0.000028755 -0.000021209 14 6 -0.000007072 0.000004607 -0.000020183 15 6 -0.000005350 0.000001464 -0.000006720 16 6 0.000013116 -0.000001703 0.000006868 17 6 0.000012274 -0.000000725 0.000001267 18 6 0.000014910 -0.000011744 -0.000034654 19 6 0.000009092 0.000007581 -0.000007427 20 6 -0.000008097 0.000008745 0.000014428 21 6 -0.000006957 0.000006732 -0.000026486 22 6 0.000013525 -0.000021056 -0.000005905 23 6 -0.000016499 0.000006021 -0.000007149 24 6 -0.000004039 -0.000005092 0.000006607 25 6 -0.000007058 0.000004731 -0.000000309 26 6 -0.000009821 0.000013470 -0.000007030 27 6 -0.000007327 0.000001515 -0.000009595 28 6 0.000018810 -0.000006284 0.000006788 29 6 -0.000012517 0.000001917 0.000002694 30 6 -0.000004596 -0.000000463 0.000003306 31 6 0.000022604 0.000010873 0.000005353 32 1 0.000002039 -0.000005766 -0.000004031 33 1 0.000009429 -0.000005072 0.000005126 34 1 -0.000010793 -0.000014118 0.000027377 35 1 0.000003930 0.000002964 0.000008569 36 1 0.000002046 0.000006394 0.000007737 37 1 0.000001384 0.000003969 -0.000004006 38 1 0.000003468 0.000001227 0.000004261 39 1 0.000000933 -0.000002692 0.000000717 40 1 -0.000003476 0.000001249 0.000000939 41 1 0.000001076 -0.000003236 -0.000001616 42 1 0.000000144 -0.000000418 -0.000000986 43 1 0.000001017 -0.000000537 0.000000862 44 1 0.000003552 -0.000006179 0.000000964 45 1 -0.000002429 -0.000001170 0.000009483 46 1 -0.000000392 0.000000307 0.000001786 47 1 -0.000001854 0.000004103 0.000000955 48 1 -0.000001547 0.000002445 0.000005987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053099 RMS 0.000011266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000040464 RMS 0.000006519 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= 3.07D-08 DEPred=-3.39D-10 R=-9.06D+01 Trust test=-9.06D+01 RLast= 1.60D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00018 0.00216 0.00386 0.00430 0.00501 Eigenvalues --- 0.00615 0.00803 0.00886 0.01100 0.01358 Eigenvalues --- 0.01639 0.01748 0.01822 0.01893 0.01956 Eigenvalues --- 0.02030 0.02067 0.02116 0.02138 0.02147 Eigenvalues --- 0.02195 0.02225 0.02251 0.02266 0.02318 Eigenvalues --- 0.02399 0.02467 0.02507 0.02623 0.02797 Eigenvalues --- 0.02959 0.03228 0.03485 0.04101 0.04266 Eigenvalues --- 0.04728 0.05004 0.05134 0.05334 0.05370 Eigenvalues --- 0.05597 0.05707 0.05790 0.06295 0.06914 Eigenvalues --- 0.07247 0.08075 0.08789 0.09012 0.11047 Eigenvalues --- 0.11231 0.12010 0.12830 0.13705 0.14054 Eigenvalues --- 0.14650 0.14735 0.15058 0.15456 0.15576 Eigenvalues --- 0.15793 0.15841 0.15928 0.16314 0.16467 Eigenvalues --- 0.17108 0.17272 0.18244 0.18945 0.19306 Eigenvalues --- 0.20179 0.21077 0.21590 0.22079 0.22441 Eigenvalues --- 0.22597 0.22762 0.23035 0.23690 0.24027 Eigenvalues --- 0.24556 0.24737 0.24833 0.26244 0.26517 Eigenvalues --- 0.28037 0.28893 0.29229 0.30091 0.30414 Eigenvalues --- 0.31135 0.31757 0.32225 0.33125 0.33793 Eigenvalues --- 0.34364 0.34570 0.34850 0.34928 0.35128 Eigenvalues --- 0.35296 0.35424 0.35485 0.35535 0.35595 Eigenvalues --- 0.35648 0.35802 0.36268 0.36359 0.36660 Eigenvalues --- 0.37515 0.38162 0.38275 0.39468 0.40531 Eigenvalues --- 0.40960 0.41826 0.42763 0.43738 0.44304 Eigenvalues --- 0.45316 0.45691 0.46302 0.46577 0.47009 Eigenvalues --- 0.47854 0.48445 0.49242 0.49606 0.50709 Eigenvalues --- 0.51334 0.52221 0.53263 0.54155 0.59612 Eigenvalues --- 0.60681 0.63791 1.25972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 158 157 156 155 154 RFO step: Lambda=-1.97487195D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00400 -0.27512 -0.01864 0.41054 0.87922 Iteration 1 RMS(Cart)= 0.00023466 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 3.27529 0.00002 0.00009 0.00001 0.00010 3.27539 R2 3.24653 0.00001 0.00004 0.00000 0.00004 3.24657 R3 2.55984 0.00000 0.00001 0.00000 0.00001 2.55985 R4 2.54151 -0.00001 -0.00003 0.00000 -0.00003 2.54148 R5 2.65410 -0.00001 -0.00002 0.00000 -0.00002 2.65408 R6 1.84104 0.00003 0.00007 0.00000 0.00007 1.84111 R7 2.55561 -0.00001 -0.00002 0.00000 -0.00002 2.55559 R8 2.54011 0.00000 0.00001 0.00000 0.00001 2.54012 R9 2.73572 -0.00001 -0.00002 -0.00001 -0.00003 2.73568 R10 2.49451 0.00002 0.00003 0.00000 0.00003 2.49454 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56897 R12 2.49734 -0.00002 -0.00003 -0.00001 -0.00004 2.49730 R13 2.46222 0.00001 0.00001 -0.00001 0.00001 2.46222 R14 2.60726 -0.00004 -0.00010 0.00001 -0.00010 2.60716 R15 2.19181 0.00002 0.00001 0.00000 0.00001 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04183 -0.00001 -0.00003 -0.00001 -0.00003 2.04180 R18 2.93573 0.00001 0.00006 0.00000 0.00006 2.93579 R19 2.06051 -0.00001 -0.00002 0.00000 -0.00001 2.06050 R20 2.06037 0.00001 0.00002 0.00000 0.00002 2.06039 R21 2.95522 0.00000 0.00000 -0.00001 -0.00001 2.95521 R22 2.88412 0.00001 0.00001 0.00000 0.00001 2.88414 R23 2.90173 0.00000 -0.00002 0.00000 -0.00002 2.90171 R24 2.84676 0.00002 0.00007 0.00001 0.00008 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06363 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 -0.00001 2.06424 R28 2.06412 0.00000 -0.00002 0.00000 -0.00002 2.06410 R29 2.58135 0.00000 0.00000 0.00000 -0.00001 2.58135 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04049 R31 2.78676 -0.00002 -0.00003 -0.00001 -0.00004 2.78673 R32 2.71254 0.00001 0.00004 -0.00001 0.00004 2.71258 R33 2.64614 -0.00002 -0.00006 0.00000 -0.00005 2.64609 R34 2.64536 -0.00001 -0.00001 0.00000 -0.00001 2.64535 R35 2.61836 0.00002 0.00004 0.00000 0.00004 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64506 -0.00001 -0.00003 0.00000 -0.00003 2.64503 R38 2.04819 0.00000 0.00001 0.00000 0.00001 2.04820 R39 2.64401 -0.00001 -0.00001 0.00000 -0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 -0.00001 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00001 0.00000 0.00001 2.63380 R44 2.63598 0.00000 -0.00003 0.00000 -0.00003 2.63595 R45 2.61788 -0.00001 -0.00003 0.00000 -0.00003 2.61785 R46 2.04399 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61715 0.00001 0.00002 -0.00001 0.00002 2.61717 R48 2.62748 0.00000 -0.00001 0.00000 -0.00001 2.62747 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 -0.00001 0.00000 0.00000 0.00000 2.61597 R51 2.04731 0.00000 -0.00001 0.00000 -0.00001 2.04730 A1 1.56337 -0.00001 -0.00004 0.00000 -0.00004 1.56333 A2 1.86065 -0.00001 -0.00003 -0.00001 -0.00004 1.86061 A3 1.91278 0.00001 0.00001 0.00001 0.00003 1.91281 A4 2.11300 0.00000 0.00000 -0.00001 -0.00001 2.11299 A5 2.25555 -0.00001 -0.00003 -0.00001 -0.00004 2.25551 A6 1.78841 -0.00002 -0.00003 -0.00001 -0.00004 1.78837 A7 1.78573 -0.00001 -0.00001 0.00000 -0.00001 1.78571 A8 1.95764 0.00000 0.00002 0.00000 0.00002 1.95766 A9 2.00892 0.00001 0.00001 0.00001 0.00002 2.00894 A10 2.12278 0.00000 -0.00001 -0.00001 -0.00002 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00001 0.00001 0.00000 0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00001 0.00000 2.14438 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95448 0.00000 0.00001 0.00002 0.00003 1.95451 A16 1.90061 0.00000 0.00003 0.00000 0.00003 1.90063 A17 1.86028 0.00000 0.00001 0.00000 0.00001 1.86029 A18 1.93137 -0.00001 -0.00004 0.00000 -0.00003 1.93134 A19 1.91787 0.00000 0.00001 -0.00002 -0.00001 1.91786 A20 1.89711 0.00000 -0.00002 0.00000 -0.00003 1.89708 A21 1.91360 0.00000 -0.00006 0.00000 -0.00007 1.91353 A22 1.92936 0.00001 0.00009 0.00000 0.00009 1.92945 A23 1.86963 0.00000 0.00002 0.00000 0.00002 1.86965 A24 1.91509 -0.00001 -0.00009 0.00000 -0.00009 1.91501 A25 1.90807 0.00000 0.00002 0.00001 0.00003 1.90810 A26 1.92751 0.00001 0.00002 -0.00001 0.00002 1.92753 A27 1.94408 0.00000 0.00004 0.00000 0.00004 1.94413 A28 1.92664 0.00000 -0.00001 0.00001 0.00000 1.92664 A29 1.88496 0.00000 -0.00007 -0.00001 -0.00007 1.88489 A30 1.91480 0.00000 0.00004 -0.00001 0.00003 1.91483 A31 1.90217 0.00000 0.00005 0.00000 0.00005 1.90222 A32 1.89000 0.00000 -0.00006 0.00001 -0.00005 1.88995 A33 1.92287 0.00000 -0.00001 -0.00001 -0.00002 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92879 0.00000 -0.00002 0.00000 -0.00002 1.92877 A36 1.89865 0.00000 0.00001 0.00000 0.00001 1.89867 A37 1.89666 0.00000 0.00001 0.00000 0.00001 1.89668 A38 1.89081 0.00000 0.00001 0.00000 0.00002 1.89083 A39 1.98479 0.00000 -0.00001 0.00000 -0.00001 1.98478 A40 2.14643 -0.00001 -0.00004 0.00000 -0.00004 2.14640 A41 2.15187 0.00001 0.00005 0.00000 0.00005 2.15192 A42 1.92594 0.00001 0.00001 0.00000 0.00001 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00001 2.10973 A44 2.24731 -0.00001 -0.00002 0.00000 -0.00002 2.24729 A45 1.99293 0.00001 0.00002 0.00000 0.00002 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20845 0.00000 -0.00002 0.00000 -0.00002 2.20844 A48 2.11332 0.00001 0.00004 0.00000 0.00003 2.11336 A49 2.09047 -0.00001 -0.00004 0.00000 -0.00004 2.09043 A50 2.07939 0.00000 0.00001 0.00000 0.00001 2.07940 A51 2.10631 0.00000 -0.00001 0.00000 -0.00001 2.10630 A52 2.10031 0.00000 -0.00002 0.00000 -0.00002 2.10028 A53 2.07642 0.00001 0.00003 0.00001 0.00003 2.07645 A54 2.08793 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09920 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09601 0.00000 -0.00001 0.00000 -0.00001 2.09600 A57 2.09182 0.00001 0.00003 0.00001 0.00004 2.09186 A58 2.09288 0.00000 -0.00003 0.00000 -0.00003 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09574 0.00000 -0.00002 0.00000 -0.00002 2.09572 A62 2.09956 0.00000 0.00002 0.00000 0.00002 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08529 0.00000 -0.00002 0.00000 -0.00002 2.08527 A65 2.09155 0.00000 0.00002 0.00000 0.00002 2.09157 A66 2.09929 -0.00002 -0.00004 0.00001 -0.00003 2.09926 A67 2.13970 0.00002 0.00005 -0.00001 0.00004 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09302 0.00000 0.00001 0.00000 0.00001 2.09303 A70 2.08883 0.00000 0.00001 0.00000 0.00001 2.08884 A71 2.10132 0.00000 -0.00002 0.00000 -0.00002 2.10130 A72 2.06889 0.00000 0.00001 0.00000 0.00001 2.06890 A73 2.07603 0.00000 0.00001 0.00000 0.00001 2.07603 A74 2.13827 0.00000 -0.00002 0.00000 -0.00002 2.13825 A75 2.06200 0.00000 0.00001 0.00000 0.00001 2.06200 A76 2.10258 0.00000 -0.00002 0.00000 -0.00002 2.10255 A77 2.11861 0.00000 0.00001 0.00000 0.00001 2.11863 A78 2.08164 0.00000 0.00000 0.00000 -0.00001 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00001 0.00000 0.00000 2.08327 A81 2.08374 0.00001 0.00002 0.00000 0.00002 2.08376 A82 2.05172 -0.00001 -0.00002 0.00000 -0.00002 2.05170 A83 2.14767 0.00000 0.00001 0.00000 0.00001 2.14768 A84 3.14154 0.00000 -0.00004 -0.00003 -0.00007 3.14147 A85 3.14170 0.00001 0.00018 0.00004 0.00023 3.14193 D1 0.00022 0.00000 0.00004 0.00000 0.00004 0.00026 D2 3.12752 0.00000 0.00009 0.00001 0.00011 3.12763 D3 0.00814 0.00000 -0.00008 -0.00001 -0.00008 0.00806 D4 -3.11289 0.00000 -0.00020 0.00000 -0.00019 -3.11309 D5 1.26434 0.00000 0.00013 0.00003 0.00017 1.26451 D6 -0.84919 0.00001 0.00023 0.00003 0.00026 -0.84893 D7 -2.95014 0.00000 0.00014 0.00004 0.00018 -2.94996 D8 0.00500 0.00000 0.00008 0.00002 0.00009 0.00510 D9 3.08693 0.00000 -0.00026 -0.00002 -0.00028 3.08665 D10 -0.00602 0.00000 -0.00006 -0.00002 -0.00008 -0.00610 D11 -3.14004 0.00000 -0.00010 0.00003 -0.00007 -3.14011 D12 -3.08163 0.00000 0.00031 0.00003 0.00033 -3.08129 D13 0.06754 0.00000 0.00027 0.00007 0.00034 0.06788 D14 -1.58261 0.00000 0.00002 0.00006 0.00007 -1.58254 D15 2.55894 0.00000 0.00003 0.00005 0.00008 2.55901 D16 0.51523 0.00000 0.00004 0.00005 0.00009 0.51532 D17 1.48639 -0.00001 -0.00039 0.00001 -0.00038 1.48601 D18 -0.65524 0.00000 -0.00037 0.00000 -0.00038 -0.65562 D19 -2.69895 0.00000 -0.00036 0.00000 -0.00036 -2.69932 D20 -0.00255 0.00000 -0.00007 -0.00001 -0.00008 -0.00263 D21 3.13194 0.00000 0.00005 -0.00002 0.00003 3.13197 D22 -0.00089 0.00000 0.00004 0.00000 0.00004 -0.00085 D23 -3.13525 0.00000 -0.00009 0.00001 -0.00008 -3.13533 D24 0.00410 0.00000 0.00002 0.00001 0.00003 0.00413 D25 3.13777 0.00000 0.00006 -0.00004 0.00002 3.13779 D26 -0.00854 0.00000 0.00001 0.00000 0.00001 -0.00853 D27 -3.13579 0.00000 -0.00004 -0.00001 -0.00005 -3.13584 D28 0.01523 0.00000 -0.00007 0.00000 -0.00008 0.01515 D29 -3.13634 0.00000 0.00004 0.00000 0.00004 -3.13629 D30 0.95285 0.00000 -0.00014 0.00003 -0.00010 0.95275 D31 3.07497 0.00000 -0.00012 0.00003 -0.00009 3.07488 D32 -1.09190 0.00000 -0.00013 0.00003 -0.00010 -1.09200 D33 3.07692 0.00000 -0.00012 0.00005 -0.00007 3.07685 D34 -1.08415 0.00000 -0.00010 0.00004 -0.00006 -1.08421 D35 1.03217 0.00000 -0.00011 0.00004 -0.00007 1.03210 D36 -1.11107 0.00000 -0.00016 0.00003 -0.00013 -1.11120 D37 1.01105 0.00000 -0.00015 0.00003 -0.00012 1.01093 D38 3.12737 0.00000 -0.00016 0.00003 -0.00013 3.12724 D39 -1.04208 -0.00001 -0.00024 -0.00001 -0.00025 -1.04234 D40 1.08964 0.00000 -0.00018 -0.00002 -0.00019 1.08945 D41 -3.13030 -0.00001 -0.00029 -0.00001 -0.00030 -3.13060 D42 3.12846 0.00000 -0.00016 -0.00001 -0.00017 3.12829 D43 -1.02300 0.00000 -0.00010 -0.00001 -0.00011 -1.02311 D44 1.04024 0.00000 -0.00021 0.00000 -0.00021 1.04002 D45 1.02388 0.00000 -0.00015 -0.00001 -0.00017 1.02372 D46 -3.12758 0.00000 -0.00008 -0.00002 -0.00010 -3.12768 D47 -1.06434 0.00000 -0.00020 -0.00001 -0.00021 -1.06455 D48 -0.02920 0.00001 0.00041 -0.00003 0.00038 -0.02882 D49 -3.13876 0.00001 0.00026 -0.00003 0.00023 -3.13853 D50 2.04310 0.00000 0.00035 -0.00002 0.00033 2.04343 D51 -1.06646 0.00000 0.00021 -0.00002 0.00018 -1.06628 D52 -2.13131 0.00000 0.00027 -0.00002 0.00025 -2.13106 D53 1.04231 0.00000 0.00013 -0.00002 0.00011 1.04242 D54 1.00693 0.00000 0.00012 0.00000 0.00012 1.00705 D55 3.10339 0.00000 0.00012 0.00000 0.00012 3.10351 D56 -1.08929 0.00000 0.00012 0.00000 0.00012 -1.08917 D57 -1.13162 0.00000 0.00008 -0.00001 0.00007 -1.13155 D58 0.96484 0.00000 0.00008 -0.00001 0.00007 0.96492 D59 3.05534 0.00000 0.00008 0.00000 0.00008 3.05542 D60 3.08492 0.00000 0.00010 -0.00001 0.00009 3.08500 D61 -1.10180 0.00000 0.00010 -0.00001 0.00009 -1.10172 D62 0.98870 0.00000 0.00010 -0.00001 0.00010 0.98879 D63 2.36971 0.00000 -0.00003 -0.00004 -0.00007 2.36964 D64 -0.78753 0.00000 0.00003 -0.00003 0.00000 -0.78753 D65 -1.76460 0.00000 0.00004 -0.00004 0.00000 -1.76460 D66 1.36134 0.00000 0.00010 -0.00003 0.00007 1.36141 D67 0.30956 0.00000 0.00009 -0.00004 0.00005 0.30961 D68 -2.84768 0.00000 0.00015 -0.00004 0.00012 -2.84757 D69 -0.01476 0.00000 0.00010 0.00001 0.00011 -0.01465 D70 3.13766 0.00000 -0.00002 0.00000 -0.00002 3.13764 D71 3.10421 0.00001 0.00023 0.00000 0.00023 3.10444 D72 -0.02656 0.00000 0.00011 -0.00001 0.00010 -0.02646 D73 2.83189 0.00000 0.00006 -0.00008 -0.00001 2.83188 D74 -0.30742 0.00000 0.00001 -0.00006 -0.00006 -0.30748 D75 -0.32102 0.00000 0.00019 -0.00007 0.00012 -0.32090 D76 2.82285 0.00000 0.00014 -0.00005 0.00008 2.82293 D77 3.13272 0.00000 -0.00012 0.00001 -0.00011 3.13261 D78 -0.02739 0.00000 -0.00014 0.00003 -0.00011 -0.02750 D79 -0.01114 0.00000 -0.00006 0.00000 -0.00006 -0.01120 D80 3.11194 0.00000 -0.00008 0.00001 -0.00007 3.11187 D81 -3.13633 0.00000 0.00009 -0.00003 0.00006 -3.13627 D82 -0.00125 0.00000 0.00008 0.00001 0.00009 -0.00116 D83 0.00749 0.00000 0.00003 -0.00001 0.00002 0.00752 D84 -3.14061 0.00000 0.00002 0.00002 0.00005 -3.14056 D85 0.00721 0.00000 0.00007 0.00001 0.00008 0.00730 D86 3.13927 0.00000 -0.00006 0.00000 -0.00006 3.13921 D87 -3.11612 0.00000 0.00009 0.00000 0.00009 -3.11603 D88 0.01594 0.00000 -0.00004 -0.00001 -0.00005 0.01589 D89 3.13799 0.00000 -0.00002 -0.00002 -0.00004 3.13794 D90 0.00044 0.00000 -0.00004 -0.00001 -0.00006 0.00038 D91 0.00591 0.00000 0.00011 -0.00001 0.00010 0.00601 D92 -3.13164 0.00000 0.00009 0.00000 0.00008 -3.13156 D93 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D94 0.00322 0.00000 -0.00003 0.00000 -0.00003 0.00319 D95 -0.00402 0.00000 0.00002 0.00000 0.00001 -0.00401 D96 3.14077 0.00000 -0.00001 0.00000 -0.00001 3.14075 D97 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D98 -3.13506 0.00000 0.00000 -0.00002 -0.00002 -3.13509 D99 3.13839 0.00000 0.00002 0.00001 0.00003 3.13842 D100 0.00333 0.00000 0.00002 -0.00002 0.00000 0.00333 D101 -3.10953 0.00000 -0.00013 0.00000 -0.00012 -3.10966 D102 0.02730 0.00000 -0.00009 0.00000 -0.00009 0.02720 D103 0.00175 0.00000 0.00002 0.00000 0.00002 0.00176 D104 3.13858 0.00000 0.00005 -0.00001 0.00005 3.13862 D105 -0.02210 0.00000 -0.00004 0.00000 -0.00004 -0.02214 D106 3.10852 0.00000 0.00021 -0.00001 0.00020 3.10871 D107 -3.13262 0.00000 -0.00019 0.00000 -0.00018 -3.13280 D108 -0.00200 0.00000 0.00007 -0.00001 0.00005 -0.00195 D109 3.13915 0.00000 0.00002 0.00000 0.00001 3.13916 D110 -0.00035 0.00000 -0.00009 0.00001 -0.00008 -0.00043 D111 0.00235 0.00000 -0.00002 0.00000 -0.00002 0.00234 D112 -3.13715 0.00000 -0.00012 0.00002 -0.00011 -3.13725 D113 -3.14039 0.00000 -0.00003 0.00000 -0.00003 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00090 0.00000 0.00007 -0.00001 0.00006 -0.00084 D116 3.14012 0.00000 0.00010 -0.00002 0.00009 3.14021 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14109 0.00000 0.00007 -0.00001 0.00006 3.14116 D119 -3.14034 0.00000 -0.00002 0.00001 -0.00001 -3.14035 D120 0.00008 0.00000 0.00004 0.00000 0.00004 0.00011 D121 3.13160 0.00000 0.00017 -0.00001 0.00016 3.13176 D122 0.00080 0.00000 -0.00008 0.00001 -0.00007 0.00073 D123 -0.00884 0.00000 0.00011 0.00000 0.00012 -0.00873 D124 -3.13964 0.00000 -0.00014 0.00002 -0.00012 -3.13976 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001129 0.000006 NO RMS Displacement 0.000235 0.000004 NO Predicted change in Energy=-3.084740D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992887 7.927752 6.677298 2 9 0 -2.006972 10.812281 2.835635 3 9 0 2.412150 9.469395 -0.000029 4 8 0 1.073006 8.393449 4.471324 5 7 0 1.117214 11.169815 5.084400 6 7 0 2.151841 10.906663 5.914562 7 7 0 2.699458 12.551095 4.462227 8 7 0 -0.511394 7.358153 6.486237 9 7 0 3.789785 4.281798 11.978554 10 6 0 3.071484 11.759523 5.502945 11 6 0 1.463867 12.145493 4.227265 12 6 0 -0.104874 10.396181 5.145341 13 6 0 -0.064454 9.169044 4.193485 14 6 0 -1.365175 8.319482 4.372201 15 6 0 -1.373756 7.104283 3.433568 16 6 0 -1.499384 7.859327 5.800394 17 6 0 -2.209257 7.235681 8.040573 18 6 0 -0.890957 7.007069 7.765342 19 6 0 2.997853 4.744168 11.268390 20 6 0 0.109660 6.428899 8.681389 21 6 0 -0.108363 6.398474 10.064227 22 6 0 0.832855 5.843614 10.916358 23 6 0 2.017492 5.316081 10.389597 24 6 0 2.251203 5.348729 9.010493 25 6 0 1.300513 5.902401 8.167306 26 6 0 0.062522 9.652366 2.751396 27 6 0 1.188061 9.325436 1.997198 28 6 0 1.313345 9.799631 0.701620 29 6 0 0.353032 10.600192 0.105823 30 6 0 -0.775526 10.932503 0.846854 31 6 0 -0.899208 10.457693 2.141294 32 1 0 4.042609 11.816885 5.973941 33 1 0 0.794273 12.524932 3.468914 34 1 0 0.904582 7.946460 5.320466 35 1 0 -2.219761 8.957088 4.135876 36 1 0 -2.757779 7.022075 8.945792 37 1 0 -1.011500 6.825670 10.485852 38 1 0 0.658306 5.825530 11.985919 39 1 0 3.169874 4.940152 8.605372 40 1 0 1.475293 5.924003 7.098143 41 1 0 1.961373 8.705431 2.430228 42 1 0 0.485545 10.953714 -0.909411 43 1 0 -1.558852 11.555762 0.432518 44 1 0 -0.946246 11.045163 4.900764 45 1 0 -0.210220 10.061484 6.177651 46 1 0 -0.494593 6.482350 3.614697 47 1 0 -2.270372 6.502942 3.599974 48 1 0 -1.365031 7.426696 2.389996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904173 0.000000 3 F 8.727988 5.419684 0.000000 4 O 4.649159 4.244112 4.789986 0.000000 5 N 5.471857 3.865917 5.515406 2.843593 0.000000 6 N 5.993656 5.175367 6.092281 3.092421 1.352358 7 N 7.660590 5.274444 5.430575 4.464466 2.190555 8 N 2.553185 5.243534 7.421328 2.764423 4.375646 9 N 9.348847 12.642886 13.126138 8.980260 10.105284 10 C 7.268987 5.813994 5.996843 4.048285 2.083772 11 C 6.607168 3.969989 5.092225 3.780235 1.344172 12 C 4.096419 3.020904 5.802515 2.419222 1.447661 13 C 4.035574 2.883984 4.879481 1.404477 2.488605 14 C 2.848925 2.997830 5.891254 2.441316 3.846281 15 C 3.717723 3.808902 5.631734 2.953900 5.045664 16 C 1.733261 4.215137 7.178950 2.944300 4.280019 17 C 1.718010 6.318574 9.539296 4.985300 5.939847 18 C 2.539607 6.326700 8.790595 4.077959 5.343094 19 C 8.191599 11.531766 12.233074 7.951251 9.114136 20 C 3.986068 7.607036 9.482251 4.744695 6.035708 21 C 4.704302 8.679801 10.820018 6.054430 7.004742 22 C 6.078616 9.902038 11.610684 6.935258 7.903228 23 C 6.760613 10.171866 11.195986 6.737076 7.951215 24 C 6.292506 9.279619 9.909355 5.591290 7.112326 25 C 4.975485 7.967000 8.981344 4.462887 6.106026 26 C 5.265218 2.373879 3.622785 2.358835 2.976229 27 C 6.429400 3.622419 2.346920 2.646344 3.596883 28 C 7.599756 4.074799 1.344893 4.030606 4.596154 29 C 7.843557 3.614758 2.351568 4.944257 5.068991 30 C 6.923821 2.342256 3.608209 4.795899 4.647104 31 C 5.599948 1.354615 4.065353 3.685074 3.637987 32 H 8.069589 6.888804 6.622494 4.774549 3.125367 33 H 6.765381 3.343828 4.897693 4.260477 2.133173 34 H 4.126937 4.781680 5.735831 0.974273 3.238975 35 H 2.848874 2.275444 6.230792 3.357459 4.114761 36 H 2.453894 7.229343 10.618157 6.047846 6.865105 37 H 4.432331 8.683884 11.343031 6.555733 7.251117 38 H 6.777316 10.756351 12.649770 7.952064 8.740878 39 H 7.114973 9.724788 9.754031 5.780352 7.444417 40 H 4.914952 7.361414 7.989466 3.627696 5.630446 41 H 6.571687 4.511201 2.587081 2.247800 3.718927 42 H 8.877730 4.500890 2.596533 5.987685 6.030877 43 H 7.363164 2.555102 4.506537 5.765314 5.380547 44 H 4.130746 2.333266 6.146514 3.360563 2.075362 45 H 3.541991 3.867956 6.737294 2.709347 2.045892 46 H 4.208347 4.652153 5.517049 2.616003 5.170132 47 H 3.467280 4.384518 6.609529 3.938457 5.954743 48 H 4.613234 3.474604 4.914462 3.348217 5.237584 6 7 8 9 10 6 N 0.000000 7 N 2.261265 0.000000 8 N 4.473428 6.432172 0.000000 9 N 9.129277 11.227879 7.624280 0.000000 10 C 1.320054 1.359442 5.759856 9.917956 0.000000 11 C 2.203402 1.321516 5.650066 11.284063 2.088244 12 C 2.438249 3.602025 3.345575 9.962271 3.475030 13 C 3.300514 4.376038 2.955638 9.967328 4.273099 14 C 4.630528 5.868211 2.474318 10.036589 5.726815 15 C 5.748327 6.878734 3.182280 10.375228 6.761194 16 C 4.757178 6.436898 1.302951 8.885026 6.016049 17 C 6.084013 8.071783 2.305146 7.760259 7.402090 18 C 5.281178 7.384976 1.379651 6.862041 6.588262 19 C 8.207043 10.361516 6.482030 1.159860 9.080803 20 C 5.645901 7.873352 2.463313 5.387454 6.876806 21 C 6.530851 8.781857 3.726315 4.831203 7.723831 22 C 7.238243 9.493699 4.871017 3.508698 8.325532 23 C 7.162304 9.377858 5.079521 2.595294 8.155257 24 C 6.362806 8.530050 4.247540 3.509268 7.353506 25 C 5.553580 7.738850 2.868486 4.832023 6.673907 26 C 3.993011 4.275864 4.420615 11.308225 4.589661 27 C 4.333000 4.331924 5.187468 11.481931 4.665011 28 C 5.394753 4.861484 6.538524 12.796425 5.475852 29 C 6.088603 5.318834 7.208865 13.881467 6.153288 30 C 5.852504 5.269371 6.681945 13.747315 6.096116 31 C 4.873195 4.766494 5.351269 12.525974 5.363008 32 H 2.099293 2.151371 6.393878 9.638301 1.080838 33 H 3.231560 2.148740 6.124101 12.220324 3.147828 34 H 3.266712 5.016057 1.926166 8.129224 4.389558 35 H 5.106415 6.100993 3.316521 10.930718 6.141644 36 H 6.955771 8.969608 3.347925 7.718637 8.262985 37 H 6.896225 9.101415 4.065779 5.634872 8.114372 38 H 8.056670 10.295896 5.827832 3.491321 9.113982 39 H 6.623904 8.678329 4.887657 3.492289 7.492567 40 H 5.165799 7.236366 2.525498 5.645540 6.256659 41 H 4.125807 4.411680 4.937707 10.680925 4.472295 42 H 7.024625 6.025573 8.283572 14.883955 6.960942 43 H 6.651569 5.946633 7.440740 14.657060 6.869553 44 H 3.262685 3.968792 4.036938 10.875119 4.124935 45 H 2.522474 4.196078 2.737505 9.113467 3.756081 46 H 5.645133 6.910132 3.002175 9.651551 6.643112 47 H 6.656279 7.875459 3.486532 10.576370 7.732294 48 H 6.074630 6.861026 4.184804 11.331503 6.938768 11 12 13 14 15 11 C 0.000000 12 C 2.522679 0.000000 13 C 3.346066 1.553554 0.000000 14 C 4.760551 2.549271 1.563832 0.000000 15 C 5.839166 3.921329 2.560270 1.535517 0.000000 16 C 5.443052 2.968060 2.521218 1.506483 2.487516 17 C 7.220764 4.774888 4.810215 3.917149 4.683997 18 C 6.668327 4.355274 4.256220 3.668885 4.359680 19 C 10.330062 8.891788 8.888843 8.909339 9.277152 20 C 7.372418 5.318739 5.261178 4.931384 5.495114 21 C 8.340879 6.338542 6.491810 6.137509 6.787122 22 C 9.211723 7.410118 7.553852 7.333980 7.902567 23 C 9.215298 7.603556 7.587597 7.528075 7.942579 24 C 8.348364 6.779917 6.569676 6.589183 6.879272 25 C 7.384227 5.594769 5.322156 5.229818 5.568169 26 C 3.218329 2.512421 1.526219 2.538091 3.003495 27 C 3.605827 3.567769 2.533165 3.629269 3.682334 28 C 4.237440 4.702540 3.806454 4.778962 4.684971 29 C 4.539624 5.064390 4.351029 5.133795 5.126116 30 C 4.232423 4.383424 3.849071 4.427599 4.658780 31 C 3.575482 3.107901 2.562990 3.125062 3.624986 32 H 3.131895 4.461680 5.200870 6.636379 7.615715 33 H 1.080474 2.854900 3.538983 4.812998 5.838239 34 H 4.374903 2.655335 1.924534 2.488002 3.075788 35 H 4.872720 2.750047 2.166471 1.092112 2.154495 36 H 8.144705 5.732881 5.869234 4.953822 5.683915 37 H 8.578920 6.487802 6.781016 6.303435 7.067076 38 H 10.039302 8.262373 8.510200 8.263352 8.882972 39 H 8.602048 7.243206 6.914416 7.064438 7.216342 40 H 6.851935 5.129399 4.619324 4.608399 4.789494 41 H 3.912912 3.807867 2.725433 3.871193 3.833204 42 H 5.363104 6.108966 5.433883 6.185448 6.093980 43 H 4.887199 5.066496 4.698353 5.102168 5.371799 44 H 2.733674 1.090368 2.190348 2.807885 4.226815 45 H 3.309028 1.090314 2.180508 2.761910 4.198672 46 H 6.023453 4.220524 2.781786 2.169511 1.092033 47 H 6.795323 4.715384 3.510901 2.171528 1.092347 48 H 5.800454 4.242377 2.824862 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226555 1.365990 0.000000 19 C 7.734878 6.613655 5.702185 0.000000 20 C 3.596565 2.537502 1.474672 4.227595 0.000000 21 C 4.716917 3.034773 2.503540 3.719585 1.400251 22 C 5.972900 4.411625 3.775455 2.453553 2.420880 23 C 6.316431 5.202709 4.266759 1.435434 2.792161 24 C 5.538479 4.939336 3.764793 2.453788 2.421009 25 C 4.155870 3.756619 2.486847 3.720106 1.399861 26 C 3.866643 6.243136 5.748598 10.258936 6.749650 27 C 4.882226 7.240941 6.555046 10.498494 7.364189 28 C 6.137892 8.534800 7.909078 11.834353 8.745707 29 C 6.585736 8.991414 8.551390 12.879868 9.539352 30 C 5.874175 8.214114 7.955365 12.694183 9.079974 31 C 4.527772 6.848290 6.598241 11.451433 7.747375 32 H 6.812200 8.021486 7.119236 8.896405 7.199219 33 H 5.697765 7.609037 7.193476 11.235118 8.049857 34 H 2.452953 4.195258 3.175505 7.072076 3.772359 35 H 2.120057 4.267320 4.329124 9.790044 5.699090 36 H 3.489711 1.079780 2.208780 6.611401 2.940064 37 H 4.822862 2.753565 2.729214 4.584750 2.161137 38 H 6.859496 5.077125 4.648604 2.675382 3.403673 39 H 6.179924 5.875671 4.633374 2.675755 3.403977 40 H 3.778669 4.023007 2.686508 4.593600 2.150939 41 H 4.904156 7.143549 6.283603 9.740586 6.905682 42 H 7.650925 10.059222 9.629231 13.898525 10.611252 43 H 6.517765 8.773177 8.654883 13.585930 9.854568 44 H 3.356314 5.095660 4.951269 9.788009 6.059534 45 H 2.579489 3.930877 3.509076 8.030019 4.423426 46 H 2.771812 4.805826 4.202414 8.590545 5.102876 47 H 2.697415 4.501062 4.416698 9.468479 5.611667 48 H 3.440353 5.716487 5.412502 10.249712 6.538496 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789242 2.426714 1.399147 0.000000 25 C 2.414400 2.789166 2.407573 1.386120 0.000000 26 C 8.005905 9.042490 8.998188 7.904930 6.702757 27 C 8.678985 9.581267 9.337839 8.132084 7.056915 28 C 10.062183 10.964571 10.698362 9.472459 8.421700 29 C 10.818370 11.820446 11.681107 10.510665 9.378404 30 C 10.293808 11.396429 11.419679 10.343337 9.121451 31 C 8.937312 10.064369 10.147798 9.122089 7.867800 32 H 7.957398 8.391065 8.115391 7.366603 6.878304 33 H 9.046899 10.005295 10.067753 9.183117 8.135667 34 H 5.091717 5.978387 5.818380 4.709341 3.526958 35 H 6.793369 8.061460 8.385719 7.534698 6.162457 36 H 2.942648 4.261990 5.272400 5.281493 4.281290 37 H 1.084399 2.133405 3.385693 3.873405 3.401982 38 H 2.146846 1.083861 2.157584 3.408492 3.873002 39 H 3.873216 3.408601 2.157027 1.083981 2.147635 40 H 3.395694 3.872719 3.390754 2.142442 1.083570 41 H 8.239163 9.026514 8.651150 7.392655 6.419329 42 H 11.896372 12.887302 12.719958 11.529870 10.419536 43 H 11.021404 12.176198 12.282804 11.252797 9.998170 44 H 6.996793 8.149153 8.469558 7.717702 6.493552 45 H 5.341675 6.429135 6.724733 6.024422 4.851702 46 H 6.461628 7.448782 7.319154 6.159473 4.927981 47 H 6.817020 7.974598 8.117475 7.144968 5.828584 48 H 7.844123 8.946267 8.938107 7.824709 6.542622 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405790 1.385308 0.000000 29 C 2.825212 2.428904 1.384946 0.000000 30 C 2.443021 2.785969 2.380730 1.390395 0.000000 31 C 1.394883 2.378962 2.720497 2.394067 1.384311 32 H 5.559769 5.492745 6.270212 7.037622 7.091091 33 H 3.049906 3.543697 3.918497 3.899961 3.446055 34 H 3.196765 3.609162 4.993503 5.876990 5.634928 35 H 2.758444 4.040157 4.998683 5.055728 4.099481 36 H 7.296785 8.316134 9.604960 10.031208 9.209428 37 H 8.304550 9.118341 10.487161 11.128970 10.480078 38 H 10.013793 10.597383 11.981568 12.807313 12.337577 39 H 8.132013 8.174733 9.462057 10.593063 10.567357 40 H 5.898375 6.137744 7.480791 8.486387 8.320449 41 H 2.146036 1.081634 2.145996 3.402901 3.867497 42 H 3.908191 3.404877 2.147692 1.083161 2.162225 43 H 3.410126 3.868863 3.377266 2.162207 1.083386 44 H 2.752686 3.992921 4.928480 4.987743 4.059067 45 H 3.461357 4.469132 5.690056 6.121647 5.430989 46 H 3.332366 3.678419 4.770640 5.476065 5.248212 47 H 4.010156 4.743008 5.666714 5.989892 5.425425 48 H 2.668731 3.205898 3.956657 4.270863 3.875498 31 32 33 34 35 31 C 0.000000 32 H 6.399855 0.000000 33 H 2.983946 4.162712 0.000000 34 H 4.434759 5.025379 4.939921 0.000000 35 H 2.823832 7.125602 4.717918 3.490866 0.000000 36 H 7.845951 8.835575 8.537840 5.235491 5.212393 37 H 9.101420 8.415081 9.218450 5.622166 6.806250 38 H 10.990879 9.137490 10.836967 6.999090 8.928220 39 H 9.422578 7.414550 9.463380 4.996002 8.072196 40 H 7.124812 6.525412 7.563554 2.752486 5.623883 41 H 3.367020 5.154667 4.126691 3.169593 4.522659 42 H 3.386795 7.796044 4.661949 6.930407 6.063012 43 H 2.135603 7.883648 3.961841 6.556493 4.572173 44 H 2.821703 5.161001 2.696167 3.633686 2.562606 45 H 4.113862 4.605375 3.796688 2.539858 3.070309 46 H 4.258870 7.389823 6.180228 2.647821 3.061398 47 H 4.432594 8.586468 6.758224 3.888981 2.512486 48 H 3.076652 7.833325 5.640804 3.742853 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336632 0.000000 38 H 4.726915 2.457384 0.000000 39 H 6.291849 4.957345 4.303483 0.000000 40 H 4.747469 4.298105 4.956563 2.472106 0.000000 41 H 8.219286 8.790026 10.064942 7.332817 5.455461 42 H 11.095133 12.212039 13.878676 11.571501 9.507813 43 H 9.719443 11.123978 13.085581 11.529210 9.238685 44 H 5.985745 7.000113 8.945310 8.242434 6.076068 45 H 4.836390 5.447305 7.241106 6.599008 4.561470 46 H 5.816691 6.899118 8.475727 6.380715 4.040619 47 H 5.393036 7.007441 8.908430 7.555965 5.157748 48 H 6.714308 8.125829 9.936768 8.085738 5.700191 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950475 2.518490 0.000000 44 H 4.475728 5.984691 4.538857 0.000000 45 H 4.538489 7.176811 6.087547 1.771948 0.000000 46 H 3.518071 6.435939 6.082632 4.762060 4.411326 47 H 4.911917 6.909342 6.005832 4.906846 4.853027 48 H 3.563950 5.172096 4.573672 4.424098 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319098 0.0729726 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4749231375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4324669550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000002 0.000022 -0.000046 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3670 3559. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3670 3559. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001584 0.000002547 0.000000320 2 9 0.000001295 0.000002639 -0.000000360 3 9 -0.000001955 -0.000000666 -0.000000487 4 8 0.000000031 0.000000118 -0.000000486 5 7 -0.000002029 -0.000006309 -0.000002775 6 7 0.000001353 0.000004087 -0.000003130 7 7 0.000005857 -0.000002931 0.000002849 8 7 0.000000763 -0.000000528 0.000002813 9 7 0.000001655 -0.000001976 -0.000002586 10 6 0.000008332 -0.000000201 0.000000446 11 6 -0.000000013 0.000001385 0.000003104 12 6 -0.000003570 -0.000001225 0.000000879 13 6 0.000001123 0.000000612 -0.000002179 14 6 -0.000004170 0.000000145 0.000001101 15 6 -0.000000729 0.000001917 0.000000751 16 6 -0.000003286 0.000004012 -0.000001674 17 6 -0.000002496 0.000001067 0.000000102 18 6 0.000001079 0.000000805 -0.000001251 19 6 -0.000003123 -0.000005445 0.000001124 20 6 0.000000368 0.000000330 0.000001939 21 6 -0.000001006 -0.000002204 -0.000000769 22 6 0.000001151 -0.000000338 -0.000000062 23 6 0.000000986 -0.000000153 -0.000005877 24 6 -0.000000991 -0.000002443 -0.000000330 25 6 0.000001844 0.000000399 -0.000000554 26 6 -0.000001869 0.000001647 0.000001026 27 6 -0.000001150 0.000000240 0.000000282 28 6 0.000001167 -0.000000698 0.000000931 29 6 -0.000002465 0.000001509 0.000000352 30 6 -0.000000773 0.000000999 0.000001552 31 6 0.000000326 0.000002733 0.000001142 32 1 0.000002629 -0.000002362 -0.000001859 33 1 0.000000544 -0.000001075 -0.000001533 34 1 0.000001396 -0.000001700 0.000000575 35 1 -0.000000172 0.000000571 0.000002276 36 1 0.000001117 0.000001524 0.000000698 37 1 0.000002160 0.000000189 0.000000451 38 1 0.000000886 -0.000001065 0.000000107 39 1 -0.000000801 -0.000002180 -0.000001399 40 1 -0.000001558 -0.000001596 -0.000000271 41 1 -0.000000873 -0.000000979 -0.000000667 42 1 -0.000001142 0.000000784 -0.000000049 43 1 0.000000172 0.000001516 0.000000992 44 1 0.000001787 0.000000663 0.000000620 45 1 0.000000886 0.000000294 0.000001076 46 1 -0.000002092 0.000000184 -0.000000396 47 1 -0.000002223 0.000001872 0.000000772 48 1 -0.000002005 0.000001286 0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008332 RMS 0.000001973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005846 RMS 0.000001211 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= -2.98D-08 DEPred=-3.08D-08 R= 9.65D-01 Trust test= 9.65D-01 RLast= 1.59D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00209 0.00320 0.00365 0.00470 0.00543 Eigenvalues --- 0.00793 0.00854 0.00943 0.01250 0.01436 Eigenvalues --- 0.01595 0.01699 0.01819 0.01936 0.02024 Eigenvalues --- 0.02049 0.02112 0.02133 0.02137 0.02174 Eigenvalues --- 0.02188 0.02244 0.02252 0.02316 0.02325 Eigenvalues --- 0.02366 0.02451 0.02511 0.02668 0.02743 Eigenvalues --- 0.02805 0.03312 0.03392 0.04222 0.04639 Eigenvalues --- 0.04781 0.05114 0.05143 0.05441 0.05567 Eigenvalues --- 0.05654 0.05754 0.06138 0.06639 0.06778 Eigenvalues --- 0.07459 0.08092 0.08718 0.09061 0.10856 Eigenvalues --- 0.11385 0.12782 0.12992 0.13857 0.14223 Eigenvalues --- 0.14822 0.14856 0.15131 0.15436 0.15602 Eigenvalues --- 0.15794 0.15859 0.15941 0.16377 0.16630 Eigenvalues --- 0.17478 0.17926 0.18281 0.19357 0.19938 Eigenvalues --- 0.20319 0.21105 0.21876 0.22114 0.22369 Eigenvalues --- 0.22561 0.22886 0.23000 0.23660 0.24068 Eigenvalues --- 0.24365 0.24753 0.25019 0.26204 0.27635 Eigenvalues --- 0.28189 0.28417 0.29680 0.29933 0.30881 Eigenvalues --- 0.31503 0.31959 0.33023 0.33212 0.33591 Eigenvalues --- 0.34368 0.34611 0.34812 0.34948 0.35194 Eigenvalues --- 0.35330 0.35406 0.35482 0.35536 0.35583 Eigenvalues --- 0.35663 0.35912 0.36138 0.36460 0.36584 Eigenvalues --- 0.37657 0.38008 0.38140 0.39134 0.40348 Eigenvalues --- 0.41471 0.42451 0.42723 0.43850 0.44373 Eigenvalues --- 0.45097 0.45875 0.46077 0.46522 0.47241 Eigenvalues --- 0.48076 0.48672 0.49444 0.50155 0.50522 Eigenvalues --- 0.50704 0.52047 0.52953 0.54323 0.59350 Eigenvalues --- 0.61178 0.65755 1.25916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 159 158 157 156 155 RFO step: Lambda=-7.05491081D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05865 0.00465 0.45946 0.01262 0.46462 Iteration 1 RMS(Cart)= 0.00004475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 -0.00001 0.00000 -0.00001 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73568 0.00000 0.00001 0.00000 0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 -0.00001 2.56897 R12 2.49730 0.00001 0.00001 0.00000 0.00001 2.49731 R13 2.46222 0.00000 0.00001 0.00000 0.00001 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00001 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00001 0.00000 0.00001 2.95522 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 -0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00001 0.00000 0.00001 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 -0.00001 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86061 0.00000 0.00001 0.00000 0.00001 1.86062 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91279 A4 2.11299 0.00000 0.00001 0.00000 0.00001 2.11300 A5 2.25551 0.00000 0.00001 0.00000 0.00001 2.25552 A6 1.78837 0.00001 0.00001 0.00000 0.00001 1.78838 A7 1.78571 0.00000 0.00001 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00894 0.00000 -0.00001 0.00000 -0.00001 2.00893 A10 2.12276 0.00000 0.00001 0.00000 0.00001 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91786 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 -0.00001 0.00000 -0.00001 1.90810 A26 1.92753 0.00000 0.00001 0.00000 0.00001 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91483 0.00000 0.00001 0.00000 0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 -0.00001 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00001 0.00000 0.00001 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10028 0.00000 0.00001 0.00000 0.00000 2.10029 A53 2.07645 0.00000 -0.00001 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09285 0.00000 0.00001 0.00000 0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09926 0.00000 -0.00001 0.00000 -0.00001 2.09924 A67 2.13975 0.00000 0.00001 0.00000 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14147 0.00000 0.00003 0.00000 0.00003 3.14150 A85 3.14193 0.00000 -0.00004 0.00000 -0.00004 3.14189 D1 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12763 0.00000 -0.00001 0.00000 -0.00001 3.12762 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26451 0.00000 -0.00002 0.00000 -0.00002 1.26448 D6 -0.84893 0.00000 -0.00002 0.00000 -0.00002 -0.84895 D7 -2.94996 0.00000 -0.00003 0.00000 -0.00003 -2.94998 D8 0.00510 0.00000 -0.00002 0.00000 -0.00002 0.00508 D9 3.08665 0.00000 0.00002 0.00000 0.00003 3.08668 D10 -0.00610 0.00000 0.00002 0.00000 0.00002 -0.00608 D11 -3.14011 0.00000 -0.00003 0.00000 -0.00003 -3.14014 D12 -3.08129 0.00000 -0.00003 0.00000 -0.00003 -3.08132 D13 0.06788 0.00000 -0.00008 0.00000 -0.00008 0.06780 D14 -1.58254 0.00000 -0.00005 0.00001 -0.00004 -1.58258 D15 2.55901 0.00000 -0.00004 0.00001 -0.00003 2.55898 D16 0.51532 0.00000 -0.00005 0.00001 -0.00003 0.51528 D17 1.48601 0.00000 0.00000 0.00001 0.00001 1.48603 D18 -0.65562 0.00000 0.00001 0.00002 0.00003 -0.65559 D19 -2.69932 0.00000 0.00001 0.00002 0.00002 -2.69929 D20 -0.00263 0.00000 0.00001 0.00000 0.00001 -0.00262 D21 3.13197 0.00000 0.00002 0.00000 0.00002 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13533 0.00000 -0.00001 0.00000 -0.00001 -3.13534 D24 0.00413 0.00000 -0.00001 0.00000 -0.00001 0.00412 D25 3.13779 0.00000 0.00004 0.00000 0.00004 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00001 0.00000 0.00001 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 -0.00001 -0.00001 -3.13630 D30 0.95275 0.00000 -0.00003 0.00001 -0.00002 0.95273 D31 3.07488 0.00000 -0.00003 0.00001 -0.00002 3.07486 D32 -1.09200 0.00000 -0.00002 0.00001 -0.00001 -1.09201 D33 3.07685 0.00000 -0.00004 0.00001 -0.00003 3.07682 D34 -1.08421 0.00000 -0.00004 0.00001 -0.00003 -1.08423 D35 1.03210 0.00000 -0.00003 0.00001 -0.00002 1.03208 D36 -1.11120 0.00000 -0.00003 0.00001 -0.00002 -1.11121 D37 1.01093 0.00000 -0.00002 0.00001 -0.00002 1.01092 D38 3.12724 0.00000 -0.00002 0.00001 -0.00001 3.12723 D39 -1.04234 0.00000 0.00001 0.00000 0.00001 -1.04232 D40 1.08945 0.00000 0.00001 0.00000 0.00002 1.08947 D41 -3.13060 0.00000 0.00000 0.00000 0.00001 -3.13059 D42 3.12829 0.00000 0.00001 0.00000 0.00001 3.12830 D43 -1.02311 0.00000 0.00001 0.00000 0.00002 -1.02309 D44 1.04002 0.00000 0.00000 0.00000 0.00001 1.04003 D45 1.02372 0.00000 0.00001 0.00000 0.00002 1.02373 D46 -3.12768 0.00000 0.00002 0.00000 0.00002 -3.12766 D47 -1.06455 0.00000 0.00001 0.00000 0.00001 -1.06454 D48 -0.02882 0.00000 0.00003 0.00000 0.00003 -0.02879 D49 -3.13853 0.00000 0.00003 0.00000 0.00003 -3.13850 D50 2.04343 0.00000 0.00002 0.00000 0.00002 2.04345 D51 -1.06628 0.00000 0.00002 0.00000 0.00002 -1.06626 D52 -2.13106 0.00000 0.00002 0.00000 0.00002 -2.13104 D53 1.04242 0.00000 0.00002 0.00000 0.00002 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10351 0.00000 0.00001 0.00000 0.00001 3.10352 D56 -1.08917 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13155 0.00000 0.00001 0.00000 0.00001 -1.13154 D58 0.96492 0.00000 0.00001 0.00000 0.00001 0.96493 D59 3.05542 0.00000 0.00001 0.00000 0.00001 3.05543 D60 3.08500 0.00000 0.00001 0.00000 0.00001 3.08502 D61 -1.10172 0.00000 0.00001 0.00000 0.00001 -1.10170 D62 0.98879 0.00000 0.00001 0.00000 0.00001 0.98880 D63 2.36964 0.00000 0.00003 -0.00002 0.00001 2.36966 D64 -0.78753 0.00000 0.00003 -0.00001 0.00001 -0.78752 D65 -1.76460 0.00000 0.00003 -0.00002 0.00001 -1.76459 D66 1.36141 0.00000 0.00002 -0.00002 0.00001 1.36142 D67 0.30961 0.00000 0.00003 -0.00002 0.00002 0.30963 D68 -2.84757 0.00000 0.00003 -0.00001 0.00001 -2.84755 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10444 0.00000 0.00001 0.00000 0.00001 3.10445 D72 -0.02646 0.00000 0.00001 0.00000 0.00002 -0.02644 D73 2.83188 0.00000 0.00006 0.00001 0.00007 2.83195 D74 -0.30748 0.00000 0.00005 0.00000 0.00005 -0.30743 D75 -0.32090 0.00000 0.00006 0.00000 0.00006 -0.32084 D76 2.82293 0.00000 0.00004 0.00000 0.00004 2.82297 D77 3.13261 0.00000 -0.00001 0.00000 -0.00002 3.13259 D78 -0.02750 0.00000 -0.00003 0.00000 -0.00003 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11187 0.00000 -0.00002 0.00000 -0.00001 3.11186 D81 -3.13627 0.00000 0.00003 0.00000 0.00003 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00752 0.00000 0.00002 0.00000 0.00002 0.00753 D84 -3.14056 0.00000 -0.00002 0.00000 -0.00002 -3.14058 D85 0.00730 0.00000 -0.00002 0.00000 -0.00002 0.00728 D86 3.13921 0.00000 -0.00001 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01589 0.00000 0.00001 0.00000 0.00001 0.01590 D89 3.13794 0.00000 0.00003 0.00000 0.00003 3.13797 D90 0.00038 0.00000 0.00002 0.00000 0.00002 0.00040 D91 0.00601 0.00000 0.00002 0.00000 0.00001 0.00602 D92 -3.13156 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D94 0.00319 0.00000 -0.00001 0.00000 -0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 D98 -3.13509 0.00000 0.00002 0.00000 0.00002 -3.13507 D99 3.13842 0.00000 -0.00002 0.00000 -0.00001 3.13840 D100 0.00333 0.00000 0.00002 0.00000 0.00002 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 -0.00001 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10871 0.00000 0.00001 0.00000 0.00001 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00195 0.00000 0.00001 0.00000 0.00002 -0.00193 D109 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 -0.00001 0.00000 -0.00001 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13725 0.00000 -0.00001 0.00000 -0.00002 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14021 0.00000 0.00001 0.00000 0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00073 0.00000 -0.00001 0.00000 -0.00001 0.00071 D123 -0.00873 0.00000 -0.00001 0.00000 0.00000 -0.00873 D124 -3.13976 0.00000 -0.00002 0.00000 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-9.151335D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992893 7.927742 6.677288 2 9 0 -2.006959 10.812345 2.835637 3 9 0 2.412127 9.469362 -0.000037 4 8 0 1.072991 8.393433 4.471298 5 7 0 1.117220 11.169770 5.084398 6 7 0 2.151832 10.906634 5.914585 7 7 0 2.699485 12.551054 4.462262 8 7 0 -0.511394 7.358176 6.486237 9 7 0 3.789798 4.281792 11.978537 10 6 0 3.071491 11.759486 5.502986 11 6 0 1.463892 12.145458 4.227278 12 6 0 -0.104887 10.396157 5.145337 13 6 0 -0.064472 9.169029 4.193470 14 6 0 -1.365197 8.319466 4.372189 15 6 0 -1.373776 7.104264 3.433561 16 6 0 -1.499394 7.859329 5.800386 17 6 0 -2.209258 7.235688 8.040568 18 6 0 -0.890950 7.007098 7.765343 19 6 0 2.997844 4.744158 11.268394 20 6 0 0.109676 6.428943 8.681396 21 6 0 -0.108377 6.398449 10.064228 22 6 0 0.832842 5.843585 10.916356 23 6 0 2.017502 5.316101 10.389596 24 6 0 2.251246 5.348819 9.010503 25 6 0 1.300564 5.902511 8.167321 26 6 0 0.062503 9.652371 2.751390 27 6 0 1.188034 9.325420 1.997189 28 6 0 1.313333 9.799622 0.701616 29 6 0 0.353033 10.600206 0.105824 30 6 0 -0.775514 10.932539 0.846858 31 6 0 -0.899204 10.457731 2.141298 32 1 0 4.042611 11.816841 5.973992 33 1 0 0.794321 12.524873 3.468892 34 1 0 0.904592 7.946446 5.320447 35 1 0 -2.219787 8.957067 4.135868 36 1 0 -2.757775 7.022085 8.945790 37 1 0 -1.011531 6.825603 10.485856 38 1 0 0.658271 5.825450 11.985913 39 1 0 3.169938 4.940283 8.605385 40 1 0 1.475360 5.924152 7.098163 41 1 0 1.961328 8.705386 2.430211 42 1 0 0.485548 10.953723 -0.909412 43 1 0 -1.558828 11.555812 0.432522 44 1 0 -0.946243 11.045156 4.900752 45 1 0 -0.210244 10.061465 6.177648 46 1 0 -0.494616 6.482325 3.614689 47 1 0 -2.270395 6.502927 3.599965 48 1 0 -1.365049 7.426675 2.389988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904211 0.000000 3 F 8.727972 5.419683 0.000000 4 O 4.649158 4.244127 4.789962 0.000000 5 N 5.471844 3.865899 5.515400 2.843571 0.000000 6 N 5.993639 5.175360 6.092311 3.092435 1.352358 7 N 7.660583 5.274432 5.430609 4.464458 2.190562 8 N 2.553183 5.243556 7.421309 2.764419 4.375590 9 N 9.348855 12.642908 13.126122 8.980271 10.105250 10 C 7.268976 5.813991 5.996890 4.048296 2.083785 11 C 6.607164 3.969970 5.092232 3.780217 1.344173 12 C 4.096404 3.020894 5.802514 2.419221 1.447666 13 C 4.035566 2.884000 4.879471 1.404478 2.488596 14 C 2.848916 2.997882 5.891247 2.441322 3.846280 15 C 3.717717 3.808976 5.631726 2.953899 5.045658 16 C 1.733256 4.215171 7.178935 2.944301 4.279992 17 C 1.718009 6.318599 9.539277 4.985300 5.939815 18 C 2.539609 6.326720 8.790573 4.077956 5.343038 19 C 8.191605 11.531797 12.233076 7.951276 9.114113 20 C 3.986074 7.607053 9.482231 4.744694 6.035643 21 C 4.704310 8.679839 10.820021 6.054458 7.004734 22 C 6.078623 9.902074 11.610686 6.935285 7.903218 23 C 6.760618 10.171887 11.195971 6.737086 7.951168 24 C 6.292514 9.279622 9.909318 5.591274 7.112228 25 C 4.975493 7.966996 8.981299 4.462854 6.105903 26 C 5.265213 2.373881 3.622785 2.358833 2.976215 27 C 6.429384 3.622420 2.346920 2.646327 3.596873 28 C 7.599748 4.074800 1.344893 4.030586 4.596144 29 C 7.843560 3.614754 2.351570 4.944244 5.068983 30 C 6.923835 2.342252 3.608209 4.795893 4.647092 31 C 5.599962 1.354614 4.065354 3.685075 3.637967 32 H 8.069575 6.888801 6.622549 4.774564 3.125379 33 H 6.765383 3.343790 4.897643 4.260431 2.133173 34 H 4.126955 4.781713 5.735806 0.974274 3.238942 35 H 2.848863 2.275511 6.230792 3.357466 4.114775 36 H 2.453894 7.229367 10.618138 6.047846 6.865072 37 H 4.432348 8.683942 11.343053 6.555779 7.251147 38 H 6.777325 10.756399 12.649786 7.952105 8.740898 39 H 7.114981 9.724781 9.753980 5.780321 7.444294 40 H 4.914956 7.361392 7.989398 3.627625 5.630277 41 H 6.571659 4.511203 2.587079 2.247775 3.718927 42 H 8.877732 4.500886 2.596536 5.987672 6.030874 43 H 7.363188 2.555099 4.506535 5.765312 5.380540 44 H 4.130754 2.333242 6.146503 3.360561 2.075364 45 H 3.541970 3.867950 6.737298 2.709364 2.045897 46 H 4.208340 4.652222 5.517045 2.616009 5.170126 47 H 3.467277 4.384596 6.609521 3.938459 5.954738 48 H 4.613229 3.474682 4.914453 3.348210 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473378 6.432123 0.000000 9 N 9.129237 11.227817 7.624286 0.000000 10 C 1.320055 1.359439 5.759808 9.917895 0.000000 11 C 2.203395 1.321520 5.650019 11.284019 2.088248 12 C 2.438259 3.602038 3.345533 9.962262 3.475048 13 C 3.300531 4.376049 2.955623 9.967334 4.273122 14 C 4.630541 5.868227 2.474320 10.036598 5.726836 15 C 5.748339 6.878750 3.182296 10.375233 6.761214 16 C 4.757159 6.436882 1.302955 8.885036 6.016034 17 C 6.083975 8.071750 2.305144 7.760269 7.402053 18 C 5.281118 7.384918 1.379648 6.862048 6.588202 19 C 8.207017 10.361471 6.482042 1.159860 9.080759 20 C 5.645826 7.873274 2.463316 5.387457 6.876724 21 C 6.530835 8.781837 3.726327 4.831209 7.723808 22 C 7.238226 9.493673 4.871027 3.508705 8.325504 23 C 7.162250 9.377790 5.079527 2.595296 8.155186 24 C 6.362696 8.529924 4.247542 3.509261 7.353375 25 C 5.553442 7.738706 2.868483 4.832017 6.673756 26 C 3.993028 4.275877 4.420608 11.308231 4.589688 27 C 4.333028 4.331949 5.187452 11.481928 4.665051 28 C 5.394775 4.861508 6.538511 12.796416 5.475888 29 C 6.088619 5.318854 7.208861 13.881464 6.153317 30 C 5.852511 5.269379 6.681948 13.747319 6.096132 31 C 4.873195 4.766491 5.351274 12.525982 5.363016 32 H 2.099298 2.151368 6.393829 9.638228 1.080838 33 H 3.231555 2.148749 6.124053 12.220283 3.147835 34 H 3.266698 5.016028 1.926174 8.129223 4.389539 35 H 5.106436 6.101025 3.316519 10.930726 6.141676 36 H 6.955728 8.969571 3.347922 7.718644 8.262942 37 H 6.896245 9.101435 4.065799 5.634876 8.114387 38 H 8.056685 10.295903 5.827846 3.491331 9.113987 39 H 6.623767 8.678170 4.887658 3.492275 7.492403 40 H 5.165616 7.236179 2.525483 5.645531 6.256464 41 H 4.125851 4.411720 4.937680 10.680919 4.472353 42 H 7.024646 6.025602 8.283567 14.883950 6.960978 43 H 6.651575 5.946642 7.440749 14.657068 6.869567 44 H 3.262685 3.968795 4.036915 10.875119 4.124942 45 H 2.522481 4.196084 2.737460 9.113466 3.756092 46 H 5.645150 6.910147 3.002197 9.651555 6.643133 47 H 6.656289 7.875475 3.486560 10.576381 7.732313 48 H 6.074648 6.861051 4.184815 11.331505 6.938797 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346067 1.553553 0.000000 14 C 4.760562 2.549271 1.563836 0.000000 15 C 5.839176 3.921328 2.560272 1.535517 0.000000 16 C 5.443035 2.968036 2.521209 1.506480 2.487522 17 C 7.220737 4.774862 4.810205 3.917144 4.683996 18 C 6.668278 4.355233 4.256206 3.668885 4.359690 19 C 10.330032 8.891787 8.888859 8.909355 9.277164 20 C 7.372354 5.318697 5.261167 4.931389 5.495131 21 C 8.340871 6.338547 6.491828 6.137525 6.787131 22 C 9.211710 7.410122 7.553870 7.333995 7.902575 23 C 9.215246 7.603536 7.587598 7.528084 7.942589 24 C 8.348261 6.779859 6.569654 6.589185 6.879292 25 C 7.384104 5.594688 5.322119 5.229816 5.568194 26 C 3.218326 2.512413 1.526217 2.538100 3.003515 27 C 3.605829 3.567766 2.533156 3.629264 3.682332 28 C 4.237441 4.702537 3.806447 4.778962 4.684978 29 C 4.539625 5.064388 4.351027 5.133806 5.126140 30 C 4.232417 4.383419 3.849073 4.427622 4.658823 31 C 3.575466 3.107890 2.562995 3.125092 3.625038 32 H 3.131899 4.461698 5.200894 6.636399 7.615735 33 H 1.080477 2.854903 3.538959 4.812994 5.838227 34 H 4.374875 2.655333 1.924544 2.488027 3.075803 35 H 4.872749 2.750056 2.166478 1.092111 2.154495 36 H 8.144677 5.732854 5.869224 4.953816 5.683914 37 H 8.578950 6.487836 6.781054 6.303462 7.067089 38 H 10.039320 8.262400 8.510231 8.263373 8.882978 39 H 8.601916 7.243133 6.914383 7.064437 7.216364 40 H 6.851770 5.129282 4.619258 4.608386 4.789524 41 H 3.912925 3.807868 2.725420 3.871173 3.833174 42 H 5.363112 6.108967 5.433881 6.185457 6.093999 43 H 4.887197 5.066495 4.698358 5.102196 5.371849 44 H 2.733676 1.090367 2.190347 2.807897 4.226827 45 H 3.309033 1.090314 2.180516 2.761912 4.198673 46 H 6.023461 4.220528 2.781796 2.169517 1.092033 47 H 6.795335 4.715383 3.510904 2.171526 1.092348 48 H 5.800470 4.242379 2.824863 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734892 6.613660 5.702192 0.000000 20 C 3.596572 2.537510 1.474676 4.227597 0.000000 21 C 4.716932 3.034777 2.503547 3.719584 1.400250 22 C 5.972914 4.411631 3.775461 2.453549 2.420880 23 C 6.316440 5.202716 4.266763 1.435436 2.792161 24 C 5.538485 4.939347 3.764799 2.453793 2.421013 25 C 4.155873 3.756631 2.486852 3.720107 1.399864 26 C 3.866639 6.243129 5.748588 10.258955 6.749644 27 C 4.882213 7.240925 6.555028 10.498506 7.364174 28 C 6.137884 8.534788 7.909063 11.834360 8.745693 29 C 6.585737 8.991411 8.551383 12.879880 9.539345 30 C 5.874186 8.214121 7.955366 12.694200 9.079974 31 C 4.527786 6.848298 6.598243 11.451454 7.747377 32 H 6.812185 8.021444 7.119171 8.896352 7.199129 33 H 5.697745 7.609020 7.193433 11.235092 8.049801 34 H 2.452973 4.195271 3.175510 7.072089 3.772358 35 H 2.120051 4.267310 4.329120 9.790057 5.699091 36 H 3.489708 1.079779 2.208781 6.611399 2.940068 37 H 4.822886 2.753572 2.729226 4.584743 2.161139 38 H 6.859513 5.077130 4.648612 2.675374 3.403673 39 H 6.179928 5.875683 4.633380 2.675761 3.403981 40 H 3.778663 4.023017 2.686508 4.593602 2.150938 41 H 4.904130 7.143522 6.283575 9.740595 6.905659 42 H 7.650925 10.059220 9.629225 13.898536 10.611245 43 H 6.517782 8.773192 8.654890 13.585950 9.854574 44 H 3.356309 5.095654 4.951247 9.788016 6.059509 45 H 2.579465 3.930845 3.509030 8.030024 4.423383 46 H 2.771820 4.805825 4.202427 8.590560 5.102896 47 H 2.697428 4.501069 4.416721 9.468496 5.611698 48 H 3.440357 5.716486 5.412509 10.249724 6.538509 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005923 9.042508 8.998192 7.904913 6.702727 27 C 8.678995 9.581277 9.337835 8.132056 7.056876 28 C 10.062193 10.964579 10.698353 9.472429 8.421661 29 C 10.818386 11.820460 11.681105 10.510642 9.378374 30 C 10.293831 11.396449 11.419683 10.343321 9.121428 31 C 8.937337 10.064391 10.147805 9.122077 7.867780 32 H 7.957368 8.391029 8.115309 7.366457 6.878140 33 H 9.046900 10.005290 10.067707 9.183019 8.135551 34 H 5.091744 5.978409 5.818381 4.709316 3.526919 35 H 6.793381 8.061472 8.385724 7.534697 6.162450 36 H 2.942641 4.261986 5.272402 5.281506 4.281305 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147636 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239166 9.026519 8.651140 7.392621 6.419280 42 H 11.896388 12.887316 12.719955 11.529846 10.419504 43 H 11.021432 12.176223 12.282812 11.252786 9.998152 44 H 6.996813 8.149170 8.469549 7.717658 6.493490 45 H 5.341682 6.429144 6.724718 6.024370 4.851622 46 H 6.461638 7.448791 7.319166 6.159497 4.928013 47 H 6.817032 7.974609 8.117494 7.145007 5.828635 48 H 7.844133 8.946276 8.938116 7.824723 6.542640 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825211 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559799 5.492791 6.270254 7.037655 7.091109 33 H 3.049858 3.543645 3.918442 3.899911 3.446008 34 H 3.196771 3.609148 4.993488 5.876985 5.634936 35 H 2.758454 4.040157 4.998691 5.055745 4.099512 36 H 7.296777 8.316117 9.604947 10.031205 9.209435 37 H 8.304586 9.118369 10.487189 11.129005 10.480120 38 H 10.013824 10.597407 11.981590 12.807341 12.337611 39 H 8.131986 8.174694 9.462014 10.593027 10.567330 40 H 5.898323 6.137679 7.480730 8.486336 8.320407 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752667 3.992907 4.928466 4.987729 4.059050 45 H 3.461357 4.469136 5.690058 6.121648 5.430987 46 H 3.332395 3.678424 4.770652 5.476092 5.248256 47 H 4.010173 4.743005 5.666721 5.989916 5.425470 48 H 2.668752 3.205895 3.956666 4.270891 3.875549 31 32 33 34 35 31 C 0.000000 32 H 6.399864 0.000000 33 H 2.983891 4.162719 0.000000 34 H 4.434774 5.025360 4.939879 0.000000 35 H 2.823869 7.125632 4.717938 3.490891 0.000000 36 H 7.845957 8.835525 8.537825 5.235502 5.212383 37 H 9.101463 8.415089 9.218491 5.622213 6.806275 38 H 10.990914 9.137489 10.836993 6.999124 8.928239 39 H 9.422557 7.414366 9.463251 4.995961 8.072191 40 H 7.124774 6.525206 7.563394 2.752403 5.623866 41 H 3.367021 5.154733 4.126651 3.169566 4.522646 42 H 3.386795 7.796084 4.661910 6.930401 6.063029 43 H 2.135603 7.883664 3.961809 6.556506 4.572211 44 H 2.821678 5.161008 2.696173 3.633694 2.562631 45 H 4.113856 4.605388 3.796694 2.539873 3.070313 46 H 4.258923 7.389844 6.180210 2.647837 3.061403 47 H 4.432646 8.586485 6.758217 3.889003 2.512480 48 H 3.076713 7.833354 5.640792 3.742863 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336617 0.000000 38 H 4.726908 2.457379 0.000000 39 H 6.291864 4.957346 4.303482 0.000000 40 H 4.747485 4.298105 4.956559 2.472107 0.000000 41 H 8.219258 8.790046 10.064961 7.332770 5.455383 42 H 11.095130 12.212075 13.878704 11.571464 9.507763 43 H 9.719459 11.124026 13.085619 11.529187 9.238650 44 H 5.985739 7.000163 8.945351 8.242374 6.075973 45 H 4.836357 5.447341 7.241138 6.598942 4.561355 46 H 5.816688 6.899129 8.475732 6.380745 4.040663 47 H 5.393042 7.007450 8.908433 7.556012 5.157814 48 H 6.714307 8.125845 9.936776 8.085754 5.700211 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475720 5.984680 4.538845 0.000000 45 H 4.538497 7.176814 6.087547 1.771950 0.000000 46 H 3.518047 6.435962 6.082680 4.762074 4.411333 47 H 4.911887 6.909362 6.005886 4.906859 4.853026 48 H 3.563917 5.172119 4.573729 4.424109 4.756265 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319101 0.0729728 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4758212652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4333650276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000044 0.000001 0.000004 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3663 3556. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1828. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3663 3556. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000271 0.000001815 0.000001354 2 9 0.000000593 0.000001842 0.000001196 3 9 -0.000001489 -0.000000638 -0.000000682 4 8 -0.000000396 -0.000000302 -0.000000298 5 7 0.000001868 0.000000047 -0.000000128 6 7 0.000001829 -0.000001322 -0.000000308 7 7 0.000001474 -0.000001634 -0.000000495 8 7 -0.000000342 0.000000369 0.000000061 9 7 -0.000000062 -0.000003114 -0.000001875 10 6 0.000002329 -0.000001788 -0.000000395 11 6 0.000001685 -0.000000355 -0.000000248 12 6 0.000000714 0.000000459 0.000000300 13 6 -0.000000236 0.000000114 0.000000342 14 6 -0.000000397 0.000001296 0.000000405 15 6 -0.000001808 0.000001594 0.000000594 16 6 -0.000000527 0.000001241 0.000000502 17 6 0.000000371 0.000001192 0.000000881 18 6 -0.000000385 0.000000306 0.000000703 19 6 -0.000000075 -0.000002485 -0.000001789 20 6 0.000000188 -0.000000339 -0.000000368 21 6 0.000000515 -0.000000541 -0.000000184 22 6 0.000000283 -0.000000931 -0.000000514 23 6 -0.000000105 -0.000001711 -0.000001183 24 6 -0.000000461 -0.000001836 -0.000001106 25 6 -0.000000951 -0.000000742 -0.000000688 26 6 -0.000000241 0.000000510 0.000000369 27 6 -0.000000932 -0.000000096 -0.000000092 28 6 -0.000001135 0.000000203 -0.000000472 29 6 -0.000000655 0.000000674 0.000000250 30 6 -0.000000436 0.000001319 0.000001034 31 6 -0.000000281 0.000001296 0.000000632 32 1 0.000002429 -0.000002430 -0.000000921 33 1 0.000001972 -0.000000175 0.000000626 34 1 -0.000000443 -0.000000244 -0.000000485 35 1 -0.000000225 0.000001734 0.000001145 36 1 0.000000499 0.000001503 0.000000953 37 1 0.000000945 0.000000199 0.000000338 38 1 0.000000927 -0.000001133 -0.000000482 39 1 -0.000000969 -0.000002294 -0.000001638 40 1 -0.000000934 -0.000001020 -0.000000827 41 1 -0.000001050 -0.000000545 -0.000000585 42 1 -0.000000994 0.000000827 0.000000259 43 1 -0.000000117 0.000001930 0.000001187 44 1 0.000001332 0.000000819 0.000000900 45 1 0.000001289 0.000000239 0.000000443 46 1 -0.000001986 0.000000751 0.000000041 47 1 -0.000001997 0.000001941 0.000000743 48 1 -0.000001884 0.000001454 0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003114 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 0.000000380 RMS 0.000000091 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 DE= -8.69D-10 DEPred=-9.15D-10 R= 9.50D-01 Trust test= 9.50D-01 RLast= 2.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00001 0.00037 0.00157 0.00254 0.00274 Eigenvalues --- 0.00542 0.00765 0.00872 0.00899 0.01012 Eigenvalues --- 0.01400 0.01472 0.01692 0.01724 0.01868 Eigenvalues --- 0.01943 0.01981 0.02071 0.02097 0.02133 Eigenvalues --- 0.02166 0.02207 0.02220 0.02241 0.02306 Eigenvalues --- 0.02357 0.02405 0.02518 0.02578 0.02606 Eigenvalues --- 0.02694 0.02860 0.03341 0.04092 0.04228 Eigenvalues --- 0.04443 0.04816 0.04954 0.05201 0.05490 Eigenvalues --- 0.05537 0.05600 0.05847 0.06645 0.06736 Eigenvalues --- 0.07810 0.08159 0.08410 0.09177 0.10608 Eigenvalues --- 0.11621 0.12569 0.13025 0.13291 0.13808 Eigenvalues --- 0.14002 0.14454 0.14640 0.15305 0.15584 Eigenvalues --- 0.15774 0.15875 0.15917 0.15922 0.16103 Eigenvalues --- 0.16797 0.17788 0.18090 0.19109 0.19296 Eigenvalues --- 0.20302 0.20571 0.21115 0.21787 0.21965 Eigenvalues --- 0.22438 0.22760 0.22954 0.23553 0.23986 Eigenvalues --- 0.24422 0.24510 0.25045 0.25338 0.26584 Eigenvalues --- 0.26805 0.28022 0.28870 0.29524 0.30265 Eigenvalues --- 0.31514 0.32110 0.32305 0.33074 0.33843 Eigenvalues --- 0.34276 0.34492 0.34610 0.34666 0.34825 Eigenvalues --- 0.35248 0.35320 0.35494 0.35529 0.35593 Eigenvalues --- 0.35648 0.35757 0.36001 0.36276 0.36635 Eigenvalues --- 0.37059 0.37601 0.38696 0.39898 0.40300 Eigenvalues --- 0.40866 0.41813 0.42962 0.43501 0.44127 Eigenvalues --- 0.44488 0.45681 0.46479 0.47081 0.47222 Eigenvalues --- 0.47807 0.48092 0.49296 0.49726 0.50908 Eigenvalues --- 0.51360 0.51605 0.52871 0.55366 0.59979 Eigenvalues --- 0.60386 0.65520 1.25309 Eigenvalue 1 is 1.26D-05 Eigenvector: D63 D65 D67 D64 D66 1 0.35612 0.35489 0.32645 0.25381 0.25259 D68 D75 D76 D73 D74 1 0.22414 -0.19676 -0.18787 -0.16810 -0.15921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 160 159 158 157 156 RFO step: Lambda=-4.00702207D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.62455 0.03720 0.00191 0.32562 0.01071 Iteration 1 RMS(Cart)= 0.00014211 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 3.27538 0.00000 0.00000 0.00001 0.00001 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00001 0.00001 2.54149 R5 2.65408 0.00000 0.00000 0.00001 0.00001 2.65409 R6 1.84111 0.00000 0.00000 0.00001 0.00001 1.84112 R7 2.55559 0.00000 0.00000 0.00001 0.00001 2.55559 R8 2.54012 0.00000 0.00000 -0.00001 -0.00001 2.54011 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00001 0.00001 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00001 0.00001 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 -0.00002 -0.00002 2.93577 R19 2.06050 0.00000 0.00000 -0.00001 -0.00001 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 -0.00001 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84683 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 -0.00001 2.04048 R31 2.78673 0.00000 0.00000 0.00001 0.00001 2.78675 R32 2.71258 0.00000 0.00000 -0.00001 -0.00001 2.71257 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00001 0.00001 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 -0.00001 -0.00001 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00001 1.56333 A2 1.86062 0.00000 0.00000 0.00002 0.00002 1.86064 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 -0.00001 -0.00001 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00001 0.00001 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00003 -0.00003 1.95446 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00001 0.00001 1.86031 A18 1.93134 0.00000 0.00000 0.00001 0.00001 1.93135 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 -0.00001 -0.00001 1.91352 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00001 0.00001 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 -0.00001 -0.00001 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 -0.00003 -0.00003 1.92660 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00002 0.00002 1.91486 A31 1.90222 0.00000 0.00000 0.00001 0.00001 1.90223 A32 1.88995 0.00000 0.00000 -0.00001 -0.00001 1.88994 A33 1.92286 0.00000 0.00000 0.00001 0.00001 1.92287 A34 1.92530 0.00000 0.00000 -0.00001 -0.00001 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00001 1.92878 A36 1.89866 0.00000 0.00000 -0.00001 -0.00001 1.89866 A37 1.89668 0.00000 0.00000 -0.00001 -0.00001 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 -0.00001 -0.00002 1.98476 A40 2.14640 0.00000 0.00000 0.00003 0.00003 2.14642 A41 2.15192 0.00000 0.00000 -0.00001 -0.00001 2.15191 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00001 0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11337 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 -0.00001 -0.00001 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00001 0.00001 2.10030 A53 2.07645 0.00000 0.00000 -0.00001 -0.00001 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00001 0.00001 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 -0.00001 -0.00001 2.09156 A66 2.09924 0.00000 0.00000 0.00001 0.00001 2.09926 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 -0.00001 -0.00001 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 -0.00001 -0.00001 2.06889 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00001 0.00001 2.13826 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00001 0.00001 2.11829 A80 2.08327 0.00000 0.00000 -0.00001 -0.00001 2.08326 A81 2.08377 0.00000 0.00000 -0.00001 -0.00001 2.08376 A82 2.05169 0.00000 0.00000 0.00001 0.00001 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14189 0.00000 0.00000 0.00005 0.00005 3.14194 D1 0.00026 0.00000 0.00000 -0.00002 -0.00002 0.00023 D2 3.12762 0.00000 0.00000 0.00004 0.00004 3.12766 D3 0.00807 0.00000 0.00000 0.00002 0.00002 0.00809 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26448 0.00000 0.00000 0.00011 0.00011 1.26460 D6 -0.84895 0.00000 0.00000 0.00011 0.00011 -0.84884 D7 -2.94998 0.00000 0.00000 0.00011 0.00011 -2.94988 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 0.00000 0.00001 0.00001 3.08669 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 -0.00004 -0.00004 -3.14018 D12 -3.08132 0.00000 0.00000 -0.00001 -0.00001 -3.08134 D13 0.06780 0.00000 0.00000 -0.00006 -0.00006 0.06775 D14 -1.58258 0.00000 0.00000 -0.00001 -0.00002 -1.58260 D15 2.55898 0.00000 0.00000 -0.00001 -0.00001 2.55897 D16 0.51528 0.00000 0.00000 -0.00002 -0.00002 0.51526 D17 1.48603 0.00000 0.00000 0.00000 0.00000 1.48602 D18 -0.65559 0.00000 0.00000 0.00000 0.00000 -0.65560 D19 -2.69929 0.00000 0.00000 -0.00001 -0.00001 -2.69930 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00003 0.00003 3.13202 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 -0.00003 -0.00003 -3.13537 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00005 0.00005 3.13787 D26 -0.00853 0.00000 0.00000 0.00002 0.00002 -0.00851 D27 -3.13584 0.00000 0.00000 -0.00005 -0.00005 -3.13589 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00001 0.00001 -3.13629 D30 0.95273 0.00000 0.00000 -0.00004 -0.00004 0.95269 D31 3.07486 0.00000 0.00000 -0.00003 -0.00003 3.07483 D32 -1.09201 0.00000 0.00000 -0.00003 -0.00003 -1.09204 D33 3.07682 0.00000 0.00000 -0.00005 -0.00005 3.07677 D34 -1.08423 0.00000 0.00000 -0.00004 -0.00004 -1.08428 D35 1.03208 0.00000 0.00000 -0.00004 -0.00004 1.03203 D36 -1.11121 0.00000 0.00000 -0.00004 -0.00005 -1.11126 D37 1.01092 0.00000 0.00000 -0.00003 -0.00004 1.01088 D38 3.12723 0.00000 0.00000 -0.00004 -0.00004 3.12719 D39 -1.04232 0.00000 0.00000 -0.00001 -0.00001 -1.04234 D40 1.08947 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13059 0.00000 0.00000 -0.00003 -0.00003 -3.13062 D42 3.12830 0.00000 0.00000 -0.00001 -0.00001 3.12829 D43 -1.02309 0.00000 0.00000 0.00000 0.00000 -1.02309 D44 1.04003 0.00000 0.00000 -0.00002 -0.00002 1.04001 D45 1.02373 0.00000 0.00000 -0.00001 -0.00001 1.02372 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 -0.00003 -0.00003 -1.06456 D48 -0.02879 0.00000 0.00000 -0.00006 -0.00006 -0.02885 D49 -3.13850 0.00000 0.00000 -0.00007 -0.00007 -3.13856 D50 2.04345 0.00000 0.00000 -0.00007 -0.00007 2.04338 D51 -1.06626 0.00000 0.00000 -0.00008 -0.00008 -1.06634 D52 -2.13104 0.00000 0.00000 -0.00006 -0.00006 -2.13110 D53 1.04244 0.00000 0.00000 -0.00008 -0.00007 1.04236 D54 1.00705 0.00000 0.00000 -0.00008 -0.00008 1.00697 D55 3.10352 0.00000 0.00000 -0.00008 -0.00008 3.10344 D56 -1.08916 0.00000 0.00000 -0.00008 -0.00008 -1.08924 D57 -1.13154 0.00000 0.00000 -0.00005 -0.00006 -1.13159 D58 0.96493 0.00000 0.00000 -0.00006 -0.00006 0.96487 D59 3.05543 0.00000 0.00000 -0.00006 -0.00006 3.05538 D60 3.08502 0.00000 0.00000 -0.00007 -0.00007 3.08495 D61 -1.10170 0.00000 0.00000 -0.00007 -0.00007 -1.10177 D62 0.98880 0.00000 0.00000 -0.00007 -0.00007 0.98873 D63 2.36966 0.00000 0.00000 -0.00022 -0.00022 2.36944 D64 -0.78752 0.00000 0.00000 -0.00015 -0.00015 -0.78767 D65 -1.76459 0.00000 0.00000 -0.00023 -0.00022 -1.76481 D66 1.36142 0.00000 0.00000 -0.00015 -0.00015 1.36127 D67 0.30963 0.00000 0.00000 -0.00020 -0.00020 0.30943 D68 -2.84755 0.00000 0.00000 -0.00013 -0.00013 -2.84768 D69 -0.01466 0.00000 0.00000 -0.00002 -0.00002 -0.01467 D70 3.13764 0.00000 0.00000 -0.00002 -0.00003 3.13761 D71 3.10445 0.00000 0.00000 0.00001 0.00001 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83195 0.00000 -0.00001 0.00008 0.00007 2.83202 D74 -0.30743 0.00000 -0.00001 0.00005 0.00005 -0.30738 D75 -0.32084 0.00000 0.00000 0.00009 0.00008 -0.32076 D76 2.82297 0.00000 0.00000 0.00006 0.00006 2.82303 D77 3.13259 0.00000 0.00000 -0.00002 -0.00002 3.13257 D78 -0.02753 0.00000 0.00000 -0.00003 -0.00003 -0.02756 D79 -0.01120 0.00000 0.00000 0.00000 0.00001 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 -0.00002 -0.00002 -0.00117 D83 0.00753 0.00000 0.00000 -0.00002 -0.00002 0.00751 D84 -3.14058 0.00000 0.00000 -0.00004 -0.00004 -3.14062 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13921 0.00000 0.00000 0.00001 0.00001 3.13922 D87 -3.11603 0.00000 0.00000 0.00002 0.00002 -3.11601 D88 0.01590 0.00000 0.00000 0.00001 0.00002 0.01591 D89 3.13797 0.00000 0.00000 0.00001 0.00001 3.13798 D90 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00038 D91 0.00602 0.00000 0.00000 0.00001 0.00001 0.00604 D92 -3.13155 0.00000 0.00000 -0.00001 -0.00001 -3.13156 D93 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00002 0.00002 3.14077 D97 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D98 -3.13507 0.00000 0.00000 0.00004 0.00004 -3.13503 D99 3.13840 0.00000 0.00000 -0.00001 -0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00001 0.00001 0.00336 D101 -3.10966 0.00000 0.00000 -0.00005 -0.00005 -3.10971 D102 0.02721 0.00000 0.00000 -0.00005 -0.00005 0.02716 D103 0.00176 0.00000 0.00000 -0.00004 -0.00004 0.00172 D104 3.13863 0.00000 0.00000 -0.00003 -0.00004 3.13859 D105 -0.02214 0.00000 0.00000 0.00003 0.00003 -0.02211 D106 3.10873 0.00000 0.00000 0.00004 0.00004 3.10877 D107 -3.13280 0.00000 0.00000 0.00002 0.00002 -3.13278 D108 -0.00193 0.00000 0.00000 0.00003 0.00003 -0.00190 D109 3.13917 0.00000 0.00000 0.00004 0.00004 3.13921 D110 -0.00044 0.00000 0.00000 0.00001 0.00001 -0.00042 D111 0.00233 0.00000 0.00000 0.00004 0.00004 0.00237 D112 -3.13727 0.00000 0.00000 0.00001 0.00001 -3.13726 D113 -3.14042 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D114 0.00063 0.00000 0.00000 -0.00002 -0.00002 0.00061 D115 -0.00083 0.00000 0.00000 0.00002 0.00002 -0.00081 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14023 D117 0.00069 0.00000 0.00000 -0.00002 -0.00002 0.00067 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 -0.00001 -0.00001 -3.14037 D120 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D121 3.13176 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -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 0.000701 0.000006 NO RMS Displacement 0.000142 0.000004 NO Predicted change in Energy=-5.046305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992825 7.928036 6.677403 2 9 0 -2.007060 10.812162 2.835511 3 9 0 2.412254 9.469448 0.000067 4 8 0 1.072997 8.393540 4.471386 5 7 0 1.117135 11.169821 5.084411 6 7 0 2.151695 10.906709 5.914678 7 7 0 2.699441 12.551069 4.462318 8 7 0 -0.511417 7.358148 6.486218 9 7 0 3.789749 4.281490 11.978395 10 6 0 3.071385 11.759544 5.503101 11 6 0 1.463862 12.145468 4.227274 12 6 0 -0.104984 10.396222 5.145318 13 6 0 -0.064495 9.169078 4.193491 14 6 0 -1.365194 8.319474 4.372175 15 6 0 -1.373697 7.104258 3.433569 16 6 0 -1.499398 7.859380 5.800391 17 6 0 -2.209190 7.235941 8.040660 18 6 0 -0.890928 7.007182 7.765368 19 6 0 2.997829 4.743968 11.268287 20 6 0 0.109701 6.428969 8.681393 21 6 0 -0.108299 6.398496 10.064233 22 6 0 0.832907 5.843561 10.916330 23 6 0 2.017509 5.315994 10.389528 24 6 0 2.251207 5.348683 9.010428 25 6 0 1.300530 5.902431 8.167278 26 6 0 0.062518 9.652384 2.751403 27 6 0 1.188123 9.325526 1.997266 28 6 0 1.313407 9.799657 0.701668 29 6 0 0.353043 10.600088 0.105786 30 6 0 -0.775558 10.932361 0.846762 31 6 0 -0.899245 10.457622 2.141227 32 1 0 4.042485 11.816898 5.974150 33 1 0 0.794357 12.524829 3.468806 34 1 0 0.904563 7.946481 5.320493 35 1 0 -2.219799 8.957046 4.135827 36 1 0 -2.757672 7.022457 8.945929 37 1 0 -1.011395 6.825727 10.485905 38 1 0 0.658372 5.825439 11.985893 39 1 0 3.169848 4.940060 8.605282 40 1 0 1.475277 5.924015 7.098114 41 1 0 1.961479 8.705620 2.430356 42 1 0 0.485552 10.953548 -0.909469 43 1 0 -1.558931 11.555519 0.432367 44 1 0 -0.946320 11.045216 4.900667 45 1 0 -0.210406 10.061556 6.177633 46 1 0 -0.494487 6.482385 3.614679 47 1 0 -2.270265 6.502855 3.600013 48 1 0 -1.365023 7.426647 2.389989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904085 0.000000 3 F 8.727981 5.419683 0.000000 4 O 4.649099 4.244122 4.789977 0.000000 5 N 5.471615 3.866014 5.515357 2.843499 0.000000 6 N 5.993357 5.175465 6.092310 3.092362 1.352362 7 N 7.660348 5.274604 5.430521 4.464353 2.190556 8 N 2.553176 5.243550 7.421294 2.764409 4.375625 9 N 9.348857 12.642982 13.126033 8.980249 10.105394 10 C 7.268706 5.814135 5.996864 4.048206 2.083787 11 C 6.606961 3.970140 5.092133 3.780123 1.344169 12 C 4.096200 3.020945 5.802501 2.419207 1.447667 13 C 4.035483 2.883989 4.879479 1.404483 2.488566 14 C 2.848945 2.997803 5.891255 2.441332 3.846260 15 C 3.717882 3.808855 5.631739 2.953917 5.045624 16 C 1.733260 4.215110 7.178935 2.944283 4.279941 17 C 1.718008 6.318527 9.539258 4.985230 5.939635 18 C 2.539609 6.326699 8.790545 4.077906 5.342978 19 C 8.191608 11.531851 12.232982 7.951239 9.114215 20 C 3.986082 7.607062 9.482177 4.744643 6.035634 21 C 4.704318 8.679871 10.819953 6.054388 7.004703 22 C 6.078632 9.902123 11.610607 6.935224 7.903234 23 C 6.760628 10.171932 11.195888 6.737047 7.951241 24 C 6.292531 9.279657 9.909250 5.591264 7.112339 25 C 4.975511 7.967016 8.981252 4.462848 6.105989 26 C 5.265166 2.373881 3.622786 2.358834 2.976198 27 C 6.429385 3.622421 2.346916 2.646341 3.596794 28 C 7.599738 4.074795 1.344896 4.030600 4.596119 29 C 7.843522 3.614756 2.351568 4.944254 5.069037 30 C 6.923771 2.342257 3.608206 4.795901 4.647186 31 C 5.599890 1.354615 4.065352 3.685080 3.638041 32 H 8.069288 6.888943 6.622526 4.774467 3.125383 33 H 6.765231 3.343984 4.897458 4.260324 2.133169 34 H 4.126885 4.781716 5.735808 0.974277 3.238957 35 H 2.848866 2.275420 6.230810 3.357476 4.114768 36 H 2.453891 7.229280 10.618114 6.047762 6.864844 37 H 4.432363 8.683982 11.342991 6.555698 7.251064 38 H 6.777332 10.756459 12.649701 7.952036 8.740900 39 H 7.115003 9.724825 9.753925 5.780347 7.444467 40 H 4.914981 7.361415 7.989387 3.627683 5.630430 41 H 6.571695 4.511205 2.587071 2.247798 3.718765 42 H 8.877694 4.500886 2.596534 5.987681 6.030942 43 H 7.363094 2.555093 4.506539 5.765313 5.380670 44 H 4.130591 2.333313 6.146458 3.360553 2.075364 45 H 3.541686 3.867965 6.737304 2.709369 2.045910 46 H 4.208549 4.652091 5.516983 2.616002 5.170057 47 H 3.467501 4.384503 6.609559 3.938449 5.954702 48 H 4.613356 3.474538 4.914528 3.348289 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473378 6.432123 0.000000 9 N 9.129371 11.227917 7.624294 0.000000 10 C 1.320058 1.359442 5.759799 9.918003 0.000000 11 C 2.203399 1.321519 5.650043 11.284138 2.088253 12 C 2.438260 3.602035 3.345608 9.962421 3.475051 13 C 3.300506 4.376011 2.955639 9.967369 4.273094 14 C 4.630508 5.868201 2.474320 10.036600 5.726806 15 C 5.748297 6.878701 3.182240 10.375126 6.761169 16 C 4.757074 6.436818 1.302958 8.885050 6.015955 17 C 6.083721 8.071541 2.305138 7.760271 7.401802 18 C 5.280997 7.384821 1.379649 6.862050 6.588075 19 C 8.207098 10.361518 6.482046 1.159861 9.080809 20 C 5.645760 7.873211 2.463322 5.387452 6.876638 21 C 6.530726 8.781743 3.726343 4.831201 7.723676 22 C 7.238176 9.493623 4.871044 3.508698 8.325424 23 C 7.162290 9.377801 5.079537 2.595290 8.155193 24 C 6.362800 8.529981 4.247549 3.509251 7.353446 25 C 5.553512 7.738738 2.868489 4.832005 6.673796 26 C 3.993031 4.275859 4.420606 11.308233 4.589689 27 C 4.332981 4.331823 5.187456 11.481885 4.664976 28 C 5.394790 4.861466 6.538499 12.796367 5.475893 29 C 6.088709 5.318955 7.208840 13.881443 6.153432 30 C 5.852626 5.269542 6.681933 13.747340 6.096285 31 C 4.873278 4.766605 5.351270 12.526019 5.363124 32 H 2.099302 2.151374 6.393801 9.638319 1.080839 33 H 3.231558 2.148744 6.124085 12.220398 3.147836 34 H 3.266702 5.016002 1.926149 8.129214 4.389523 35 H 5.106413 6.101026 3.316531 10.930753 6.141666 36 H 6.955414 8.969303 3.347913 7.718644 8.262625 37 H 6.896062 9.101288 4.065827 5.634860 8.114184 38 H 8.056611 10.295836 5.827866 3.491326 9.113881 39 H 6.623964 8.678300 4.887668 3.492260 7.492570 40 H 5.165782 7.236286 2.525492 5.645513 6.256599 41 H 4.125709 4.411455 4.937703 10.680849 4.472148 42 H 7.024756 6.025734 8.283540 14.883921 6.961121 43 H 6.651724 5.946878 7.440721 14.657102 6.869774 44 H 3.262683 3.968793 4.037026 10.875319 4.124942 45 H 2.522488 4.196092 2.737562 9.113684 3.756103 46 H 5.645079 6.910036 3.002164 9.651444 6.643041 47 H 6.656225 7.875432 3.486438 10.576177 7.732253 48 H 6.074667 6.861058 4.184786 11.331427 6.938818 11 12 13 14 15 11 C 0.000000 12 C 2.522686 0.000000 13 C 3.346029 1.553543 0.000000 14 C 4.760545 2.549267 1.563833 0.000000 15 C 5.839136 3.921319 2.560268 1.535514 0.000000 16 C 5.442992 2.968009 2.521187 1.506485 2.487540 17 C 7.220574 4.774732 4.810140 3.917162 4.684088 18 C 6.668219 4.355223 4.256183 3.668896 4.359699 19 C 10.330107 8.891915 8.888878 8.909352 9.277068 20 C 7.372333 5.318741 5.261160 4.931398 5.495101 21 C 8.340832 6.338577 6.491815 6.137546 6.787123 22 C 9.211710 7.410191 7.553870 7.334013 7.902542 23 C 9.215293 7.603646 7.587613 7.528088 7.942514 24 C 8.348338 6.779996 6.569685 6.589183 6.879195 25 C 7.384160 5.594807 5.322148 5.229817 5.568113 26 C 3.218296 2.512405 1.526215 2.538092 3.003499 27 C 3.605696 3.567737 2.533166 3.629292 3.682380 28 C 4.237378 4.702526 3.806452 4.778961 4.684975 29 C 4.539689 5.064408 4.351030 5.133772 5.126071 30 C 4.232551 4.383457 3.849074 4.427571 4.658724 31 C 3.575569 3.107923 2.562994 3.125046 3.624956 32 H 3.131905 4.461702 5.200863 6.636361 7.615678 33 H 1.080475 2.854904 3.538906 4.812977 5.838175 34 H 4.374864 2.655391 1.924565 2.488017 3.075759 35 H 4.872757 2.750044 2.166477 1.092112 2.154502 36 H 8.144464 5.732685 5.869144 4.953834 5.684029 37 H 8.578870 6.487826 6.781032 6.303503 7.067127 38 H 10.039310 8.262459 8.510228 8.263397 8.882957 39 H 8.602050 7.243313 6.914439 7.064435 7.216244 40 H 6.851885 5.129451 4.619325 4.608388 4.789417 41 H 3.912684 3.807811 2.725438 3.871243 3.833301 42 H 5.363198 6.108993 5.433883 6.185416 6.093917 43 H 4.887396 5.066542 4.698351 5.102119 5.371709 44 H 2.733677 1.090364 2.190344 2.807923 4.226840 45 H 3.309042 1.090316 2.180510 2.761895 4.198660 46 H 6.023364 4.220508 2.781769 2.169522 1.092033 47 H 6.795310 4.715370 3.510895 2.171518 1.092347 48 H 5.800473 4.242395 2.824901 2.173983 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431314 0.000000 18 C 2.226570 1.365991 0.000000 19 C 7.734903 6.613664 5.702193 0.000000 20 C 3.596588 2.537519 1.474683 4.227591 0.000000 21 C 4.716958 3.034783 2.503555 3.719574 1.400250 22 C 5.972939 4.411639 3.775471 2.453541 2.420883 23 C 6.316457 5.202727 4.266772 1.435429 2.792163 24 C 5.538499 4.939366 3.764811 2.453783 2.421018 25 C 4.155888 3.756650 2.486865 3.720096 1.399868 26 C 3.866622 6.243084 5.748565 10.258942 6.749622 27 C 4.882224 7.240906 6.555012 10.498454 7.364142 28 C 6.137876 8.534761 7.909038 11.834302 8.745654 29 C 6.585707 8.991371 8.551353 12.879847 9.539312 30 C 5.874146 8.214073 7.955341 12.694204 9.079959 31 C 4.527750 6.848247 6.598225 11.451473 7.747373 32 H 6.812093 8.021164 7.119017 8.896377 7.199009 33 H 5.697720 7.608908 7.193405 11.235167 8.049803 34 H 2.452941 4.195192 3.175451 7.072065 3.772306 35 H 2.120052 4.267322 4.329138 9.790078 5.699115 36 H 3.489713 1.079777 2.208775 6.611402 2.940074 37 H 4.822927 2.753582 2.729241 4.584726 2.161143 38 H 6.859542 5.077134 4.648621 2.675368 3.403676 39 H 6.179944 5.875706 4.633396 2.675749 3.403989 40 H 3.778679 4.023039 2.686523 4.593584 2.150941 41 H 4.904175 7.143526 6.283572 9.740520 6.905627 42 H 7.650890 10.059177 9.629190 13.898494 10.611206 43 H 6.517720 8.773125 8.654855 13.585965 9.854556 44 H 3.356330 5.095584 4.951293 9.788187 6.059604 45 H 2.579417 3.930663 3.509020 8.030209 4.423457 46 H 2.771877 4.805972 4.202476 8.590464 5.102890 47 H 2.697417 4.501166 4.416684 9.468311 5.611605 48 H 3.440372 5.716562 5.412525 10.249655 6.538497 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407631 1.399689 0.000000 24 C 2.789244 2.426714 1.399143 0.000000 25 C 2.414399 2.789161 2.407564 1.386118 0.000000 26 C 8.005901 9.042491 8.998179 7.904909 6.702725 27 C 8.678950 9.581229 9.337788 8.132027 7.056859 28 C 10.062146 10.964529 10.698300 9.472387 8.421631 29 C 10.818359 11.820434 11.681072 10.510610 9.378346 30 C 10.293830 11.396457 11.419684 10.343316 9.121419 31 C 8.937345 10.064409 10.147821 9.122089 7.867787 32 H 7.957190 8.390905 8.115285 7.366509 6.878157 33 H 9.046901 10.005321 10.067761 9.183085 8.135602 34 H 5.091682 5.978361 5.818353 4.709312 3.526913 35 H 6.793424 8.061515 8.385751 7.534713 6.162466 36 H 2.942636 4.261987 5.272414 5.281528 4.281326 37 H 1.084396 2.133393 3.385682 3.873405 3.401985 38 H 2.146847 1.083862 2.157584 3.408491 3.872998 39 H 3.873219 3.408599 2.157022 1.083982 2.147640 40 H 3.395690 3.872710 3.390739 2.142432 1.083565 41 H 8.239107 9.026450 8.651077 7.392585 6.419268 42 H 11.896357 12.887286 12.719915 11.529804 10.419468 43 H 11.021437 12.176241 12.282820 11.252782 9.998139 44 H 6.996907 8.149298 8.469703 7.717823 6.493637 45 H 5.341732 6.429248 6.724881 6.024569 4.851798 46 H 6.461651 7.448770 7.319097 6.159401 4.927940 47 H 6.816974 7.974511 8.117337 7.144816 5.828464 48 H 7.844137 8.946259 8.938066 7.824658 6.542590 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405791 1.385305 0.000000 29 C 2.825215 2.428902 1.384942 0.000000 30 C 2.443025 2.785968 2.380724 1.390392 0.000000 31 C 1.394888 2.378965 2.720493 2.394064 1.384310 32 H 5.559798 5.492716 6.270263 7.037777 7.091266 33 H 3.049786 3.543448 3.918294 3.899908 3.446114 34 H 3.196774 3.609156 4.993492 5.876987 5.634940 35 H 2.758459 4.040193 4.998699 5.055723 4.099470 36 H 7.296720 8.316089 9.604913 10.031157 9.209377 37 H 8.304565 9.118326 10.487148 11.128987 10.480130 38 H 10.013808 10.597354 11.981536 12.807320 12.337627 39 H 8.131998 8.174682 9.461986 10.593005 10.567333 40 H 5.898349 6.137702 7.480730 8.486325 8.320408 41 H 2.146040 1.081633 2.145991 3.402896 3.867495 42 H 3.908193 3.404874 2.147689 1.083160 2.162220 43 H 3.410125 3.868861 3.377263 2.162210 1.083386 44 H 2.752648 3.992859 4.928426 4.987721 4.059069 45 H 3.461352 4.469126 5.690061 6.121667 5.431011 46 H 3.332325 3.678403 4.770577 5.475958 5.248109 47 H 4.010180 4.743070 5.666746 5.989882 5.425408 48 H 2.668783 3.206015 3.956715 4.270839 3.875442 31 32 33 34 35 31 C 0.000000 32 H 6.399971 0.000000 33 H 2.983974 4.162722 0.000000 34 H 4.434781 5.025330 4.939854 0.000000 35 H 2.823831 7.125615 4.717958 3.490890 0.000000 36 H 7.845895 8.835172 8.537674 5.235415 5.212391 37 H 9.101477 8.414833 9.218470 5.622141 6.806339 38 H 10.990939 9.137333 10.837024 6.999070 8.928290 39 H 9.422580 7.414530 9.463354 4.995991 8.072206 40 H 7.124793 6.525329 7.563483 2.752457 5.623878 41 H 3.367024 5.154524 4.126368 3.169583 4.522714 42 H 3.386791 7.796240 4.661928 6.930400 6.062999 43 H 2.135596 7.883879 3.962006 6.556504 4.572136 44 H 2.821700 5.161011 2.696190 3.633756 2.562652 45 H 4.113871 4.605400 3.796710 2.539958 3.070273 46 H 4.258802 7.389739 6.180091 2.647777 3.061412 47 H 4.432599 8.586407 6.758202 3.888912 2.512508 48 H 3.076628 7.833369 5.640765 3.742874 2.474008 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726900 2.457369 0.000000 39 H 6.291892 4.957346 4.303479 0.000000 40 H 4.747509 4.298110 4.956554 2.472104 0.000000 41 H 8.219252 8.789986 10.064880 7.332756 5.455427 42 H 11.095081 12.212055 13.878679 11.571429 9.507741 43 H 9.719381 11.124044 13.085649 11.529190 9.238639 44 H 5.985627 7.000229 8.945476 8.242569 6.076150 45 H 4.836130 5.447328 7.241226 6.599191 4.561585 46 H 5.816864 6.899191 8.475723 6.380615 4.040553 47 H 5.393177 7.007461 8.908354 7.555784 5.157601 48 H 6.714402 8.125886 9.936769 8.085670 5.700145 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950473 2.518493 0.000000 44 H 4.475650 5.984675 4.538877 0.000000 45 H 4.538473 7.176839 6.087572 1.771948 0.000000 46 H 3.518119 6.435813 6.082503 4.762074 4.411338 47 H 4.912018 6.909314 6.005780 4.906890 4.852988 48 H 3.564130 5.172048 4.573562 4.424123 4.756274 46 47 48 46 H 0.000000 47 H 1.775956 0.000000 48 H 1.774635 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319113 0.0729725 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 3126.4807930237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4383366112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000153 0.000069 -0.000053 Rot= 1.000000 -0.000002 -0.000001 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3659 3471. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000952 0.000000120 -0.000001933 2 9 0.000001295 0.000003005 -0.000000507 3 9 -0.000002701 0.000001357 0.000000483 4 8 -0.000003374 -0.000001601 -0.000002012 5 7 0.000001011 -0.000002774 0.000007969 6 7 0.000001564 0.000003217 -0.000003238 7 7 0.000005610 -0.000001358 0.000000873 8 7 0.000000979 0.000000054 -0.000001881 9 7 -0.000001046 -0.000000402 -0.000003221 10 6 -0.000000900 -0.000003806 -0.000002311 11 6 0.000003916 -0.000000845 -0.000001256 12 6 0.000003761 0.000001595 0.000000587 13 6 0.000003931 -0.000003061 -0.000001532 14 6 -0.000001014 0.000000813 0.000006349 15 6 -0.000002981 -0.000000010 0.000000586 16 6 0.000001516 -0.000000134 0.000005550 17 6 -0.000000046 0.000003200 0.000001208 18 6 0.000004006 0.000000050 -0.000000965 19 6 0.000004115 -0.000008395 0.000002707 20 6 -0.000000154 -0.000002813 -0.000002568 21 6 0.000000215 0.000001302 -0.000000007 22 6 0.000000563 0.000000303 -0.000001140 23 6 -0.000001520 -0.000000367 -0.000001625 24 6 -0.000001169 -0.000002967 -0.000001282 25 6 -0.000004451 0.000000131 -0.000000146 26 6 -0.000000442 0.000003563 -0.000004829 27 6 -0.000005203 0.000000127 0.000003602 28 6 0.000004525 -0.000004590 -0.000001612 29 6 -0.000002172 0.000004036 -0.000001511 30 6 -0.000003750 0.000001385 0.000003443 31 6 0.000002194 -0.000001833 0.000004059 32 1 0.000001239 -0.000001456 -0.000000799 33 1 0.000000029 0.000001388 0.000000764 34 1 -0.000001410 0.000002194 -0.000001941 35 1 0.000000949 -0.000000174 0.000000954 36 1 -0.000001016 0.000001189 0.000002409 37 1 -0.000000327 0.000000004 -0.000000445 38 1 0.000000892 -0.000001000 -0.000000691 39 1 -0.000001425 -0.000001355 -0.000001968 40 1 -0.000000673 0.000000737 -0.000003261 41 1 -0.000001214 -0.000002330 -0.000000480 42 1 -0.000000828 0.000000865 -0.000000759 43 1 0.000000707 0.000002355 0.000000201 44 1 -0.000000627 0.000001830 0.000000180 45 1 0.000002859 0.000001542 -0.000000267 46 1 -0.000001941 0.000001479 0.000001097 47 1 -0.000002436 0.000001550 -0.000000040 48 1 -0.000002104 0.000001880 0.000001209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008395 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 0.000007309 RMS 0.000001588 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= 2.16D-09 DEPred=-5.05D-11 R=-4.28D+01 Trust test=-4.28D+01 RLast= 6.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00021 0.00159 0.00247 0.00269 0.00452 Eigenvalues --- 0.00642 0.00797 0.00877 0.00977 0.01107 Eigenvalues --- 0.01482 0.01511 0.01624 0.01788 0.01838 Eigenvalues --- 0.01935 0.02010 0.02064 0.02102 0.02122 Eigenvalues --- 0.02149 0.02203 0.02216 0.02239 0.02277 Eigenvalues --- 0.02347 0.02429 0.02456 0.02549 0.02616 Eigenvalues --- 0.02665 0.02825 0.03311 0.04081 0.04397 Eigenvalues --- 0.04490 0.04814 0.05141 0.05308 0.05481 Eigenvalues --- 0.05584 0.05685 0.05834 0.06408 0.06907 Eigenvalues --- 0.07412 0.07851 0.08138 0.08928 0.10431 Eigenvalues --- 0.11370 0.12347 0.12748 0.13253 0.13649 Eigenvalues --- 0.14155 0.14488 0.15179 0.15330 0.15714 Eigenvalues --- 0.15759 0.15779 0.15906 0.16051 0.16150 Eigenvalues --- 0.16533 0.17776 0.18168 0.18216 0.19304 Eigenvalues --- 0.20514 0.20863 0.21203 0.21617 0.22004 Eigenvalues --- 0.22285 0.22626 0.22769 0.23306 0.24049 Eigenvalues --- 0.24340 0.24581 0.24969 0.25400 0.26549 Eigenvalues --- 0.27034 0.28231 0.29426 0.30095 0.30433 Eigenvalues --- 0.31550 0.32211 0.32835 0.33203 0.34264 Eigenvalues --- 0.34369 0.34476 0.34678 0.34862 0.35182 Eigenvalues --- 0.35299 0.35348 0.35477 0.35556 0.35588 Eigenvalues --- 0.35601 0.35846 0.35990 0.36404 0.37040 Eigenvalues --- 0.37191 0.37621 0.38086 0.39174 0.40255 Eigenvalues --- 0.40770 0.42501 0.42812 0.42964 0.44034 Eigenvalues --- 0.44494 0.45234 0.46240 0.46535 0.46799 Eigenvalues --- 0.47629 0.47773 0.48928 0.49732 0.50284 Eigenvalues --- 0.50782 0.51634 0.52844 0.54789 0.59490 Eigenvalues --- 0.60241 0.65349 1.25217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 161 160 159 158 157 RFO step: Lambda=-1.23947886D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01300 0.84204 0.01990 0.00047 0.12459 Iteration 1 RMS(Cart)= 0.00014690 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 3.27539 0.00000 -0.00001 0.00000 -0.00001 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54149 0.00000 -0.00001 0.00000 -0.00001 2.54148 R5 2.65409 0.00000 -0.00001 0.00000 -0.00001 2.65408 R6 1.84112 0.00000 -0.00001 0.00000 0.00000 1.84111 R7 2.55559 0.00000 -0.00001 0.00000 -0.00001 2.55559 R8 2.54011 0.00000 0.00001 0.00000 0.00001 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49455 0.00000 -0.00001 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 -0.00001 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 -0.00001 0.00000 -0.00001 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93577 0.00001 0.00002 0.00000 0.00002 2.93579 R19 2.06049 0.00000 0.00001 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00001 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78675 -0.00001 -0.00001 0.00000 -0.00001 2.78673 R32 2.71257 0.00001 0.00001 0.00000 0.00002 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64537 0.00000 -0.00001 0.00000 -0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 -0.00001 2.63380 R44 2.63596 0.00000 -0.00001 0.00000 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00001 0.00000 0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 -0.00001 0.00000 0.00000 1.56333 A2 1.86064 0.00000 -0.00002 0.00000 -0.00002 1.86062 A3 1.91280 0.00000 0.00000 0.00000 -0.00001 1.91279 A4 2.11299 0.00000 0.00001 0.00000 0.00001 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 -0.00001 1.78572 A8 1.95767 0.00000 -0.00001 0.00000 -0.00001 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95446 0.00001 0.00003 0.00000 0.00003 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86031 0.00000 -0.00001 0.00000 -0.00001 1.86029 A18 1.93135 0.00000 -0.00001 0.00000 -0.00001 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91352 0.00000 0.00001 0.00000 0.00001 1.91353 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.91501 0.00000 -0.00001 0.00000 -0.00001 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92660 0.00000 0.00003 0.00000 0.00003 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91486 0.00000 -0.00002 0.00000 -0.00002 1.91484 A31 1.90223 0.00000 -0.00001 0.00000 -0.00001 1.90222 A32 1.88994 0.00000 0.00001 0.00000 0.00001 1.88995 A33 1.92287 0.00000 -0.00001 0.00000 -0.00001 1.92286 A34 1.92530 0.00000 0.00001 0.00000 0.00001 1.92531 A35 1.92878 0.00000 -0.00001 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00001 0.00000 0.00000 1.89866 A37 1.89667 0.00000 0.00001 0.00000 0.00001 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98476 0.00000 0.00001 0.00000 0.00001 1.98477 A40 2.14642 0.00000 -0.00003 0.00000 -0.00002 2.14640 A41 2.15191 0.00000 0.00001 0.00000 0.00001 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11337 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00001 0.00000 0.00001 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10030 0.00000 -0.00001 0.00000 -0.00001 2.10029 A53 2.07644 0.00000 0.00001 0.00000 0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09959 0.00000 -0.00001 0.00000 0.00000 2.09958 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09156 0.00000 0.00001 0.00000 0.00001 2.09157 A66 2.09926 0.00000 -0.00001 0.00000 -0.00001 2.09925 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00001 0.00000 0.00001 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06889 0.00000 0.00001 0.00000 0.00001 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13826 0.00000 -0.00001 0.00000 -0.00001 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 -0.00001 0.00000 -0.00001 2.11828 A80 2.08326 0.00000 0.00001 0.00000 0.00001 2.08327 A81 2.08376 0.00000 0.00001 0.00000 0.00001 2.08377 A82 2.05170 0.00000 -0.00001 0.00000 -0.00001 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14194 0.00000 -0.00005 -0.00001 -0.00005 3.14188 D1 0.00023 0.00000 0.00002 0.00000 0.00002 0.00026 D2 3.12766 0.00000 -0.00004 0.00000 -0.00004 3.12762 D3 0.00809 0.00000 -0.00002 0.00000 -0.00002 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26460 0.00000 -0.00011 0.00000 -0.00011 1.26448 D6 -0.84884 0.00000 -0.00010 0.00000 -0.00011 -0.84895 D7 -2.94988 0.00000 -0.00011 0.00000 -0.00011 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08669 0.00000 -0.00001 0.00000 -0.00002 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14018 0.00000 0.00004 0.00000 0.00004 -3.14014 D12 -3.08134 0.00000 0.00001 0.00000 0.00001 -3.08132 D13 0.06775 0.00000 0.00006 0.00000 0.00006 0.06780 D14 -1.58260 0.00000 0.00002 0.00001 0.00002 -1.58257 D15 2.55897 0.00000 0.00001 0.00001 0.00002 2.55899 D16 0.51526 0.00000 0.00002 0.00001 0.00003 0.51529 D17 1.48602 0.00000 0.00000 0.00000 0.00001 1.48603 D18 -0.65560 0.00000 0.00000 0.00000 0.00000 -0.65559 D19 -2.69930 0.00000 0.00001 0.00000 0.00001 -2.69930 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13202 0.00000 -0.00003 0.00000 -0.00003 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13537 0.00000 0.00003 0.00000 0.00002 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13787 0.00000 -0.00005 0.00000 -0.00004 3.13783 D26 -0.00851 0.00000 -0.00002 -0.00001 -0.00002 -0.00853 D27 -3.13589 0.00000 0.00005 -0.00001 0.00004 -3.13584 D28 0.01515 0.00000 0.00000 0.00001 0.00001 0.01516 D29 -3.13629 0.00000 -0.00001 0.00000 0.00000 -3.13630 D30 0.95269 0.00000 0.00004 0.00001 0.00005 0.95274 D31 3.07483 0.00000 0.00003 0.00001 0.00004 3.07487 D32 -1.09204 0.00000 0.00003 0.00001 0.00004 -1.09200 D33 3.07677 0.00000 0.00005 0.00001 0.00006 3.07683 D34 -1.08428 0.00000 0.00004 0.00001 0.00005 -1.08423 D35 1.03203 0.00000 0.00004 0.00001 0.00005 1.03208 D36 -1.11126 0.00000 0.00004 0.00001 0.00005 -1.11121 D37 1.01088 0.00000 0.00003 0.00001 0.00004 1.01092 D38 3.12719 0.00000 0.00004 0.00001 0.00004 3.12723 D39 -1.04234 0.00000 0.00001 -0.00001 0.00001 -1.04233 D40 1.08946 0.00000 0.00000 -0.00001 0.00000 1.08946 D41 -3.13062 0.00000 0.00003 -0.00001 0.00002 -3.13060 D42 3.12829 0.00000 0.00001 0.00000 0.00001 3.12830 D43 -1.02309 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04001 0.00000 0.00002 0.00000 0.00002 1.04003 D45 1.02372 0.00000 0.00001 0.00000 0.00001 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06456 0.00000 0.00003 0.00000 0.00002 -1.06454 D48 -0.02885 0.00000 0.00006 0.00000 0.00006 -0.02879 D49 -3.13856 0.00000 0.00007 0.00000 0.00007 -3.13849 D50 2.04338 0.00000 0.00007 0.00000 0.00007 2.04345 D51 -1.06634 0.00000 0.00008 0.00000 0.00008 -1.06626 D52 -2.13110 0.00000 0.00006 0.00000 0.00007 -2.13104 D53 1.04236 0.00000 0.00007 0.00000 0.00007 1.04244 D54 1.00697 0.00000 0.00007 -0.00001 0.00007 1.00704 D55 3.10344 0.00000 0.00008 -0.00001 0.00007 3.10351 D56 -1.08924 0.00000 0.00008 -0.00001 0.00007 -1.08917 D57 -1.13159 0.00000 0.00005 0.00000 0.00005 -1.13154 D58 0.96487 0.00000 0.00006 0.00000 0.00005 0.96492 D59 3.05538 0.00000 0.00006 0.00000 0.00005 3.05543 D60 3.08495 0.00000 0.00006 0.00000 0.00006 3.08501 D61 -1.10177 0.00000 0.00007 0.00000 0.00006 -1.10171 D62 0.98873 0.00000 0.00007 0.00000 0.00006 0.98880 D63 2.36944 0.00000 0.00022 0.00001 0.00023 2.36967 D64 -0.78767 0.00000 0.00015 0.00001 0.00016 -0.78751 D65 -1.76481 0.00000 0.00022 0.00001 0.00023 -1.76458 D66 1.36127 0.00000 0.00015 0.00001 0.00016 1.36143 D67 0.30943 0.00000 0.00020 0.00001 0.00021 0.30964 D68 -2.84768 0.00000 0.00013 0.00001 0.00014 -2.84754 D69 -0.01467 0.00000 0.00002 -0.00001 0.00001 -0.01467 D70 3.13761 0.00000 0.00003 0.00000 0.00002 3.13763 D71 3.10445 0.00000 -0.00001 -0.00001 -0.00001 3.10444 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83202 0.00000 -0.00007 -0.00002 -0.00009 2.83193 D74 -0.30738 0.00000 -0.00005 -0.00002 -0.00007 -0.30745 D75 -0.32076 0.00000 -0.00008 -0.00002 -0.00011 -0.32086 D76 2.82303 0.00000 -0.00006 -0.00003 -0.00009 2.82294 D77 3.13257 0.00000 0.00002 0.00000 0.00002 3.13259 D78 -0.02756 0.00000 0.00003 0.00000 0.00002 -0.02754 D79 -0.01120 0.00000 -0.00001 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 0.00000 0.00000 0.00001 3.11186 D81 -3.13623 0.00000 0.00000 0.00001 0.00000 -3.13623 D82 -0.00117 0.00000 0.00002 0.00000 0.00002 -0.00116 D83 0.00751 0.00000 0.00002 0.00000 0.00002 0.00753 D84 -3.14062 0.00000 0.00004 -0.00001 0.00003 -3.14058 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13921 D87 -3.11601 0.00000 -0.00002 0.00000 -0.00002 -3.11603 D88 0.01591 0.00000 -0.00001 0.00000 -0.00002 0.01590 D89 3.13798 0.00000 -0.00001 0.00000 -0.00001 3.13797 D90 0.00038 0.00000 0.00001 0.00000 0.00001 0.00040 D91 0.00604 0.00000 -0.00001 -0.00001 -0.00002 0.00602 D92 -3.13156 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 3.14158 0.00000 0.00002 0.00001 0.00003 -3.14158 D94 0.00318 0.00000 0.00000 0.00001 0.00001 0.00319 D95 -0.00401 0.00000 0.00000 0.00000 0.00001 -0.00401 D96 3.14077 0.00000 -0.00002 0.00000 -0.00002 3.14076 D97 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D98 -3.13503 0.00000 -0.00004 0.00000 -0.00004 -3.13506 D99 3.13840 0.00000 0.00001 0.00000 0.00000 3.13840 D100 0.00336 0.00000 -0.00001 0.00000 -0.00001 0.00335 D101 -3.10971 0.00000 0.00005 0.00000 0.00005 -3.10966 D102 0.02716 0.00000 0.00005 0.00000 0.00005 0.02721 D103 0.00172 0.00000 0.00004 0.00000 0.00004 0.00176 D104 3.13859 0.00000 0.00004 0.00000 0.00004 3.13863 D105 -0.02211 0.00000 -0.00003 0.00000 -0.00003 -0.02214 D106 3.10877 0.00000 -0.00004 0.00000 -0.00005 3.10872 D107 -3.13278 0.00000 -0.00002 0.00000 -0.00002 -3.13280 D108 -0.00190 0.00000 -0.00003 0.00000 -0.00004 -0.00194 D109 3.13921 0.00000 -0.00004 0.00001 -0.00003 3.13917 D110 -0.00042 0.00000 -0.00001 0.00000 -0.00001 -0.00043 D111 0.00237 0.00000 -0.00004 0.00000 -0.00003 0.00234 D112 -3.13726 0.00000 -0.00001 0.00000 -0.00001 -3.13727 D113 -3.14043 0.00000 0.00001 0.00000 0.00000 -3.14043 D114 0.00061 0.00000 0.00002 0.00000 0.00002 0.00063 D115 -0.00081 0.00000 -0.00002 0.00000 -0.00002 -0.00083 D116 3.14023 0.00000 0.00000 0.00000 -0.00001 3.14022 D117 0.00067 0.00000 0.00002 0.00000 0.00002 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00001 0.00000 0.00001 -3.14036 D120 0.00012 0.00000 -0.00001 0.00000 -0.00001 0.00011 D121 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13980 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000766 0.000006 NO RMS Displacement 0.000147 0.000004 NO Predicted change in Energy=-2.241196D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927719 6.677281 2 9 0 -2.006951 10.812349 2.835644 3 9 0 2.412128 9.469350 -0.000031 4 8 0 1.072985 8.393428 4.471308 5 7 0 1.117219 11.169767 5.084406 6 7 0 2.151836 10.906627 5.914583 7 7 0 2.699482 12.551054 4.462264 8 7 0 -0.511403 7.358173 6.486233 9 7 0 3.789814 4.281825 11.978536 10 6 0 3.071494 11.759482 5.502982 11 6 0 1.463888 12.145458 4.227287 12 6 0 -0.104889 10.396153 5.145345 13 6 0 -0.064475 9.169026 4.193475 14 6 0 -1.365203 8.319467 4.372185 15 6 0 -1.373780 7.104271 3.433549 16 6 0 -1.499403 7.859322 5.800380 17 6 0 -2.209266 7.235665 8.040560 18 6 0 -0.890956 7.007092 7.765339 19 6 0 2.997855 4.744179 11.268391 20 6 0 0.109676 6.428946 8.681391 21 6 0 -0.108368 6.398470 10.064224 22 6 0 0.832854 5.843613 10.916354 23 6 0 2.017506 5.316113 10.389592 24 6 0 2.251239 5.348808 9.010495 25 6 0 1.300555 5.902498 8.167314 26 6 0 0.062506 9.652370 2.751396 27 6 0 1.188036 9.325416 1.997196 28 6 0 1.313338 9.799618 0.701623 29 6 0 0.353041 10.600210 0.105832 30 6 0 -0.775504 10.932546 0.846867 31 6 0 -0.899197 10.457733 2.141305 32 1 0 4.042617 11.816832 5.973982 33 1 0 0.794314 12.524875 3.468904 34 1 0 0.904581 7.946442 5.320457 35 1 0 -2.219791 8.957071 4.135866 36 1 0 -2.757783 7.022051 8.945779 37 1 0 -1.011517 6.825634 10.485853 38 1 0 0.658292 5.825493 11.985913 39 1 0 3.169923 4.940255 8.605376 40 1 0 1.475340 5.924117 7.098154 41 1 0 1.961328 8.705379 2.430216 42 1 0 0.485558 10.953729 -0.909403 43 1 0 -1.558815 11.555823 0.432532 44 1 0 -0.946246 11.045151 4.900764 45 1 0 -0.210243 10.061457 6.177655 46 1 0 -0.494619 6.482333 3.614672 47 1 0 -2.270398 6.502929 3.599950 48 1 0 -1.365056 7.426687 2.389979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904220 0.000000 3 F 8.727972 5.419682 0.000000 4 O 4.649156 4.244123 4.789967 0.000000 5 N 5.471859 3.865891 5.515406 2.843572 0.000000 6 N 5.993659 5.175352 6.092305 3.092431 1.352357 7 N 7.660599 5.274419 5.430612 4.464463 2.190564 8 N 2.553181 5.243548 7.421302 2.764409 4.375589 9 N 9.348856 12.642891 13.126100 8.980251 10.105224 10 C 7.268996 5.813979 5.996884 4.048296 2.083785 11 C 6.607177 3.969958 5.092242 3.780222 1.344174 12 C 4.096416 3.020890 5.802520 2.419219 1.447667 13 C 4.035571 2.883995 4.879472 1.404478 2.488599 14 C 2.848920 2.997876 5.891242 2.441322 3.846282 15 C 3.717718 3.808969 5.631712 2.953901 5.045658 16 C 1.733257 4.215167 7.178930 2.944296 4.279998 17 C 1.718010 6.318604 9.539274 4.985293 5.939824 18 C 2.539608 6.326715 8.790566 4.077944 5.343036 19 C 8.191606 11.531782 12.233056 7.951256 9.114091 20 C 3.986073 7.607042 9.482217 4.744676 6.035630 21 C 4.704310 8.679822 10.820002 6.054433 7.004708 22 C 6.078624 9.902056 11.610665 6.935260 7.903190 23 C 6.760617 10.171873 11.195953 6.737067 7.951150 24 C 6.292512 9.279615 9.909305 5.591262 7.112225 25 C 4.975491 7.966990 8.981289 4.462844 6.105904 26 C 5.265218 2.373878 3.622785 2.358835 2.976214 27 C 6.429387 3.622417 2.346920 2.646332 3.596875 28 C 7.599751 4.074799 1.344892 4.030592 4.596146 29 C 7.843564 3.614753 2.351571 4.944248 5.068980 30 C 6.923841 2.342251 3.608210 4.795894 4.647086 31 C 5.599969 1.354613 4.065353 3.685074 3.637962 32 H 8.069597 6.888790 6.622537 4.774562 3.125379 33 H 6.765393 3.343777 4.897659 4.260437 2.133173 34 H 4.126950 4.781709 5.735812 0.974274 3.238944 35 H 2.848869 2.275508 6.230790 3.357467 4.114777 36 H 2.453895 7.229375 10.618134 6.047838 6.865085 37 H 4.432348 8.683921 11.343031 6.555751 7.251114 38 H 6.777327 10.756378 12.649762 7.952078 8.740863 39 H 7.114979 9.724779 9.753973 5.780317 7.444303 40 H 4.914953 7.361396 7.989398 3.627631 5.630300 41 H 6.571661 4.511201 2.587079 2.247782 3.718932 42 H 8.877737 4.500885 2.596538 5.987676 6.030872 43 H 7.363196 2.555099 4.506536 5.765313 5.380532 44 H 4.130763 2.333241 6.146512 3.360559 2.075366 45 H 3.541986 3.867950 6.737301 2.709357 2.045899 46 H 4.208342 4.652211 5.517022 2.616007 5.170124 47 H 3.467276 4.384595 6.609506 3.938459 5.954740 48 H 4.613229 3.474673 4.914442 3.348218 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473383 6.432126 0.000000 9 N 9.129211 11.227792 7.624288 0.000000 10 C 1.320056 1.359439 5.759813 9.917869 0.000000 11 C 2.203394 1.321520 5.650019 11.283994 2.088247 12 C 2.438261 3.602040 3.345528 9.962239 3.475050 13 C 3.300531 4.376051 2.955618 9.967319 4.273122 14 C 4.630545 5.868228 2.474320 10.036599 5.726838 15 C 5.748340 6.878748 3.182301 10.375244 6.761213 16 C 4.757169 6.436889 1.302955 8.885039 6.016045 17 C 6.083991 8.071764 2.305143 7.760270 7.402070 18 C 5.281123 7.384922 1.379649 6.862049 6.588207 19 C 8.206995 10.361452 6.482044 1.159860 9.080739 20 C 5.645819 7.873267 2.463315 5.387458 6.876718 21 C 6.530813 8.781815 3.726324 4.831211 7.723788 22 C 7.238200 9.493648 4.871026 3.508706 8.325479 23 C 7.162234 9.377776 5.079527 2.595298 8.155172 24 C 6.362696 8.529928 4.247545 3.509264 7.353380 25 C 5.553448 7.738714 2.868486 4.832019 6.673766 26 C 3.993021 4.275872 4.420601 11.308213 4.589679 27 C 4.333020 4.331948 5.187446 11.481908 4.665043 28 C 5.394766 4.861504 6.538505 12.796396 5.475877 29 C 6.088608 5.318842 7.208855 13.881444 6.153302 30 C 5.852498 5.269364 6.681941 13.747300 6.096115 31 C 4.873186 4.766481 5.351267 12.525964 5.363004 32 H 2.099299 2.151368 6.393836 9.638201 1.080838 33 H 3.231554 2.148747 6.124049 12.220259 3.147832 34 H 3.266700 5.016036 1.926163 8.129207 4.389544 35 H 5.106440 6.101024 3.316517 10.930724 6.141678 36 H 6.955748 8.969589 3.347920 7.718645 8.262963 37 H 6.896218 9.101405 4.065793 5.634878 8.114360 38 H 8.056652 10.295869 5.827845 3.491331 9.113954 39 H 6.623780 8.678188 4.887663 3.492277 7.492422 40 H 5.165645 7.236210 2.525492 5.645533 6.256497 41 H 4.125846 4.411725 4.937674 10.680899 4.472349 42 H 7.024635 6.025589 8.283561 14.883930 6.960962 43 H 6.651562 5.946623 7.440742 14.657050 6.869549 44 H 3.262688 3.968798 4.036906 10.875095 4.124945 45 H 2.522486 4.196089 2.737455 9.113441 3.756098 46 H 5.645148 6.910143 3.002205 9.651571 6.643130 47 H 6.656293 7.875475 3.486564 10.576397 7.732314 48 H 6.074648 6.861048 4.184820 11.331517 6.938795 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346070 1.553554 0.000000 14 C 4.760563 2.549273 1.563835 0.000000 15 C 5.839174 3.921329 2.560270 1.535517 0.000000 16 C 5.443040 2.968039 2.521208 1.506481 2.487523 17 C 7.220747 4.774868 4.810206 3.917148 4.683999 18 C 6.668277 4.355228 4.256201 3.668887 4.359697 19 C 10.330011 8.891767 8.888846 8.909356 9.277175 20 C 7.372343 5.318683 5.261156 4.931389 5.495139 21 C 8.340845 6.338522 6.491811 6.137522 6.787140 22 C 9.211682 7.410097 7.553852 7.333993 7.902586 23 C 9.215229 7.603518 7.587585 7.528083 7.942598 24 C 8.348261 6.779854 6.569649 6.589187 6.879298 25 C 7.384108 5.594686 5.322115 5.229819 5.568200 26 C 3.218325 2.512414 1.526216 2.538097 3.003508 27 C 3.605833 3.567769 2.533157 3.629261 3.682323 28 C 4.237444 4.702541 3.806448 4.778959 4.684968 29 C 4.539621 5.064389 4.351026 5.133802 5.126130 30 C 4.232407 4.383418 3.849071 4.427617 4.658814 31 C 3.575459 3.107889 2.562991 3.125087 3.625029 32 H 3.131898 4.461701 5.200893 6.636402 7.615734 33 H 1.080477 2.854904 3.538960 4.812991 5.838222 34 H 4.374881 2.655330 1.924544 2.488028 3.075809 35 H 4.872747 2.750057 2.166479 1.092111 2.154496 36 H 8.144690 5.732862 5.869225 4.953820 5.683916 37 H 8.578917 6.487805 6.781033 6.303457 7.067097 38 H 10.039284 8.262369 8.510212 8.263370 8.882990 39 H 8.601928 7.243137 6.914384 7.064442 7.216370 40 H 6.851795 5.129298 4.619267 4.608394 4.789528 41 H 3.912934 3.807873 2.725422 3.871172 3.833167 42 H 5.363108 6.108969 5.433881 6.185453 6.093989 43 H 4.887184 5.066493 4.698356 5.102191 5.371840 44 H 2.733678 1.090367 2.190347 2.807894 4.226824 45 H 3.309035 1.090314 2.180517 2.761916 4.198677 46 H 6.023457 4.220526 2.781790 2.169517 1.092033 47 H 6.795335 4.715386 3.510903 2.171528 1.092348 48 H 5.800468 4.242381 2.824864 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226560 1.365992 0.000000 19 C 7.734895 6.613661 5.702193 0.000000 20 C 3.596573 2.537509 1.474676 4.227598 0.000000 21 C 4.716931 3.034779 2.503545 3.719586 1.400250 22 C 5.972914 4.411632 3.775461 2.453551 2.420880 23 C 6.316441 5.202714 4.266763 1.435438 2.792161 24 C 5.538487 4.939343 3.764799 2.453794 2.421012 25 C 4.155876 3.756627 2.486852 3.720109 1.399863 26 C 3.866637 6.243129 5.748583 10.258938 6.749632 27 C 4.882210 7.240924 6.555022 10.498487 7.364161 28 C 6.137881 8.534787 7.909058 11.834342 8.745681 29 C 6.585734 8.991412 8.551378 12.879863 9.539334 30 C 5.874183 8.214123 7.955361 12.694183 9.079962 31 C 4.527782 6.848300 6.598238 11.451437 7.747366 32 H 6.812196 8.021464 7.119179 8.896331 7.199125 33 H 5.697745 7.609026 7.193429 11.235070 8.049788 34 H 2.452969 4.195260 3.175497 7.072072 3.772340 35 H 2.120051 4.267316 4.329121 9.790056 5.699090 36 H 3.489710 1.079779 2.208779 6.611399 2.940067 37 H 4.822884 2.753577 2.729224 4.584745 2.161138 38 H 6.859514 5.077133 4.648612 2.675375 3.403674 39 H 6.179932 5.875679 4.633381 2.675762 3.403982 40 H 3.778668 4.023010 2.686508 4.593602 2.150938 41 H 4.904128 7.143519 6.283568 9.740576 6.905646 42 H 7.650922 10.059221 9.629220 13.898519 10.611234 43 H 6.517779 8.773195 8.654886 13.585934 9.854563 44 H 3.356307 5.095657 4.951239 9.787995 6.059493 45 H 2.579471 3.930853 3.509025 8.030002 4.423367 46 H 2.771824 4.805831 4.202438 8.590574 5.102908 47 H 2.697429 4.501073 4.416729 9.468510 5.611708 48 H 3.440357 5.716490 5.412516 10.249734 6.538516 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426715 1.399146 0.000000 25 C 2.414399 2.789164 2.407569 1.386120 0.000000 26 C 8.005905 9.042489 8.998177 7.904905 6.702721 27 C 8.678976 9.581257 9.337818 8.132046 7.056868 28 C 10.062175 10.964560 10.698337 9.472419 8.421654 29 C 10.818369 11.820441 11.681089 10.510633 9.378367 30 C 10.293813 11.396430 11.419668 10.343313 9.121422 31 C 8.937319 10.064372 10.147790 9.122068 7.867773 32 H 7.957349 8.391005 8.115296 7.366464 6.878151 33 H 9.046873 10.005262 10.067689 9.183017 8.135552 34 H 5.091720 5.978386 5.818364 4.709307 3.526910 35 H 6.793377 8.061469 8.385722 7.534698 6.162452 36 H 2.942647 4.261990 5.272400 5.281499 4.281298 37 H 1.084397 2.133402 3.385691 3.873406 3.401982 38 H 2.146848 1.083862 2.157585 3.408492 3.873000 39 H 3.873219 3.408601 2.157026 1.083982 2.147638 40 H 3.395691 3.872715 3.390749 2.142440 1.083568 41 H 8.239147 9.026499 8.651123 7.392610 6.419271 42 H 11.896371 12.887298 12.719940 11.529837 10.419498 43 H 11.021415 12.176205 12.282797 11.252778 9.998147 44 H 6.996785 8.149142 8.469529 7.717650 6.493484 45 H 5.341654 6.429116 6.724698 6.024362 4.851617 46 H 6.461652 7.448806 7.319179 6.159506 4.928022 47 H 6.817046 7.974625 8.117505 7.145011 5.828638 48 H 7.844140 8.946285 8.938124 7.824730 6.542647 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825212 2.428904 1.384949 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394881 2.378960 2.720498 2.394066 1.384311 32 H 5.559788 5.492778 6.270238 7.037636 7.091090 33 H 3.049860 3.543653 3.918451 3.899912 3.446000 34 H 3.196772 3.609152 4.993493 5.876989 5.634936 35 H 2.758455 4.040158 4.998691 5.055744 4.099510 36 H 7.296779 8.316116 9.604947 10.031207 9.209439 37 H 8.304564 9.118347 10.487168 11.128984 10.480099 38 H 10.013803 10.597385 11.981567 12.807319 12.337589 39 H 8.131983 8.174690 9.462010 10.593024 10.567327 40 H 5.898328 6.137683 7.480733 8.486340 8.320411 41 H 2.146037 1.081635 2.145993 3.402901 3.867495 42 H 3.908192 3.404878 2.147696 1.083161 2.162224 43 H 3.410124 3.868860 3.377267 2.162204 1.083386 44 H 2.752671 3.992913 4.928474 4.987735 4.059053 45 H 3.461357 4.469136 5.690060 6.121649 5.430987 46 H 3.332382 3.678407 4.770634 5.476075 5.248241 47 H 4.010170 4.742997 5.666712 5.989909 5.425466 48 H 2.668749 3.205890 3.956658 4.270882 3.875540 31 32 33 34 35 31 C 0.000000 32 H 6.399851 0.000000 33 H 2.983886 4.162717 0.000000 34 H 4.434772 5.025364 4.939884 0.000000 35 H 2.823868 7.125634 4.717933 3.490892 0.000000 36 H 7.845962 8.835550 8.537834 5.235491 5.212389 37 H 9.101442 8.415065 9.218457 5.622185 6.806268 38 H 10.990893 9.137457 10.836958 6.999099 8.928234 39 H 9.422553 7.414387 9.463261 4.995961 8.072195 40 H 7.124777 6.525241 7.563415 2.752412 5.623873 41 H 3.367019 5.154725 4.126663 3.169572 4.522648 42 H 3.386795 7.796064 4.661910 6.930405 6.063027 43 H 2.135604 7.883644 3.961797 6.556506 4.572209 44 H 2.821681 5.161012 2.696174 3.633689 2.562628 45 H 4.113856 4.605393 3.796695 2.539864 3.070318 46 H 4.258908 7.389840 6.180203 2.647844 3.061403 47 H 4.432641 8.586487 6.758214 3.889005 2.512484 48 H 3.076703 7.833351 5.640787 3.742873 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336632 0.000000 38 H 4.726916 2.457382 0.000000 39 H 6.291856 4.957347 4.303483 0.000000 40 H 4.747474 4.298104 4.956560 2.472107 0.000000 41 H 8.219255 8.790025 10.064938 7.332766 5.455386 42 H 11.095133 12.212054 13.878682 11.571461 9.507767 43 H 9.719465 11.124006 13.085598 11.529185 9.238655 44 H 5.985745 7.000129 8.945317 8.242375 6.075985 45 H 4.836368 5.447308 7.241105 6.598944 4.561369 46 H 5.816692 6.899142 8.475748 6.380752 4.040667 47 H 5.393044 7.007466 8.908452 7.556013 5.157810 48 H 6.714309 8.125850 9.936786 8.085762 5.700217 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475726 5.984686 4.538847 0.000000 45 H 4.538498 7.176816 6.087547 1.771950 0.000000 46 H 3.518031 6.435945 6.082667 4.762069 4.411335 47 H 4.911879 6.909354 6.005883 4.906859 4.853032 48 H 3.563916 5.172109 4.573720 4.424107 4.756269 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319095 0.0729730 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765308084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4340745492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000183 -0.000073 0.000056 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3672 3572. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3643 3619. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000109 0.000001773 0.000001240 2 9 0.000000235 0.000001959 0.000001299 3 9 -0.000001277 -0.000000467 -0.000000798 4 8 -0.000000177 -0.000000478 -0.000001272 5 7 0.000001685 0.000000514 -0.000001301 6 7 0.000002475 -0.000000953 0.000000189 7 7 0.000001446 -0.000002178 -0.000000252 8 7 0.000000490 0.000000790 0.000000157 9 7 -0.000000122 -0.000003200 -0.000002064 10 6 0.000002561 -0.000002405 0.000000289 11 6 0.000000606 -0.000000596 -0.000000459 12 6 0.000001175 -0.000000039 0.000000321 13 6 0.000000478 0.000000939 0.000001323 14 6 -0.000000612 0.000000328 0.000000999 15 6 -0.000001702 0.000001280 0.000000764 16 6 -0.000000429 0.000000686 0.000001597 17 6 -0.000000687 0.000002108 0.000000701 18 6 0.000000418 -0.000000245 -0.000000694 19 6 -0.000001104 -0.000001841 -0.000002393 20 6 -0.000000345 -0.000000839 -0.000000081 21 6 0.000000533 -0.000000395 0.000000400 22 6 0.000000619 -0.000001224 -0.000000904 23 6 0.000000722 -0.000002073 -0.000000974 24 6 -0.000000408 -0.000001650 -0.000000351 25 6 -0.000000405 -0.000001541 -0.000000632 26 6 0.000000322 0.000000119 0.000000472 27 6 -0.000000274 -0.000000326 -0.000000657 28 6 -0.000002045 0.000000292 0.000000124 29 6 -0.000000197 0.000000393 0.000000326 30 6 -0.000000326 0.000001173 0.000000528 31 6 -0.000001064 0.000002445 0.000000419 32 1 0.000002174 -0.000002412 -0.000000962 33 1 0.000001661 -0.000000003 0.000000507 34 1 -0.000000591 -0.000000273 -0.000000484 35 1 -0.000000332 0.000001901 0.000001010 36 1 0.000000396 0.000001666 0.000001182 37 1 0.000001021 0.000000251 0.000000332 38 1 0.000000822 -0.000001045 -0.000000656 39 1 -0.000001277 -0.000002028 -0.000001604 40 1 -0.000000829 -0.000000653 -0.000001187 41 1 -0.000001113 -0.000000526 -0.000000524 42 1 -0.000000992 0.000000751 0.000000388 43 1 -0.000000023 0.000001796 0.000001378 44 1 0.000001303 0.000001335 0.000000840 45 1 0.000001359 0.000000354 0.000000177 46 1 -0.000002073 0.000000858 0.000000109 47 1 -0.000002080 0.000002074 0.000000873 48 1 -0.000001908 0.000001603 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003200 RMS 0.000001170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001493 RMS 0.000000314 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= -2.10D-09 DEPred=-2.24D-09 R= 9.38D-01 Trust test= 9.38D-01 RLast= 6.50D-04 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 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00174 0.00364 0.00406 0.00443 0.00713 Eigenvalues --- 0.00833 0.00916 0.00991 0.01150 0.01404 Eigenvalues --- 0.01613 0.01680 0.01779 0.01818 0.01936 Eigenvalues --- 0.01986 0.02037 0.02092 0.02145 0.02161 Eigenvalues --- 0.02173 0.02225 0.02253 0.02290 0.02335 Eigenvalues --- 0.02392 0.02483 0.02516 0.02653 0.02783 Eigenvalues --- 0.02895 0.03216 0.03393 0.04113 0.04606 Eigenvalues --- 0.04697 0.04983 0.05142 0.05307 0.05454 Eigenvalues --- 0.05593 0.05735 0.05772 0.06596 0.06960 Eigenvalues --- 0.07337 0.07935 0.08384 0.09024 0.10755 Eigenvalues --- 0.11210 0.12083 0.13462 0.13612 0.14309 Eigenvalues --- 0.14691 0.14806 0.15178 0.15474 0.15710 Eigenvalues --- 0.15827 0.15851 0.15909 0.16172 0.16308 Eigenvalues --- 0.17403 0.17953 0.18415 0.18884 0.20094 Eigenvalues --- 0.20805 0.21073 0.21759 0.22176 0.22381 Eigenvalues --- 0.22509 0.22790 0.22951 0.24074 0.24094 Eigenvalues --- 0.24748 0.24838 0.25229 0.26968 0.27605 Eigenvalues --- 0.28226 0.28999 0.29423 0.30228 0.30682 Eigenvalues --- 0.31896 0.32799 0.33289 0.33745 0.34107 Eigenvalues --- 0.34327 0.34651 0.34777 0.34985 0.35296 Eigenvalues --- 0.35346 0.35414 0.35570 0.35594 0.35649 Eigenvalues --- 0.35919 0.35944 0.36029 0.36464 0.37114 Eigenvalues --- 0.37517 0.38213 0.39044 0.39204 0.40418 Eigenvalues --- 0.42441 0.42725 0.43273 0.43491 0.44145 Eigenvalues --- 0.44734 0.45590 0.46249 0.46754 0.47130 Eigenvalues --- 0.47837 0.48142 0.49131 0.49358 0.50448 Eigenvalues --- 0.51082 0.52430 0.52863 0.54363 0.60370 Eigenvalues --- 0.61191 0.65603 1.25713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 162 161 160 159 158 RFO step: Lambda=-4.88952373D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07357 0.01409 0.88914 0.02308 0.00011 Iteration 1 RMS(Cart)= 0.00001360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14188 0.00000 0.00001 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 -0.00001 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26449 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94998 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06780 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58257 0.00000 -0.00001 0.00000 -0.00001 -1.58258 D15 2.55899 0.00000 -0.00001 0.00000 -0.00001 2.55898 D16 0.51529 0.00000 0.00000 0.00000 -0.00001 0.51528 D17 1.48603 0.00000 0.00000 0.00000 -0.00001 1.48602 D18 -0.65559 0.00000 0.00000 -0.00001 -0.00001 -0.65560 D19 -2.69930 0.00000 0.00000 -0.00001 -0.00001 -2.69930 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00001 0.00000 0.00001 -0.00853 D27 -3.13584 0.00000 0.00001 0.00000 0.00001 -3.13584 D28 0.01516 0.00000 -0.00001 0.00000 -0.00001 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95274 0.00000 -0.00001 0.00000 -0.00001 0.95273 D31 3.07487 0.00000 -0.00001 0.00000 -0.00001 3.07486 D32 -1.09200 0.00000 -0.00001 0.00000 -0.00001 -1.09201 D33 3.07683 0.00000 -0.00001 0.00000 -0.00001 3.07682 D34 -1.08423 0.00000 -0.00001 0.00000 -0.00001 -1.08423 D35 1.03208 0.00000 -0.00001 0.00000 -0.00001 1.03208 D36 -1.11121 0.00000 -0.00001 0.00000 -0.00001 -1.11121 D37 1.01092 0.00000 -0.00001 0.00000 -0.00001 1.01092 D38 3.12723 0.00000 -0.00001 0.00000 -0.00001 3.12723 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00001 0.00000 0.00001 1.08946 D41 -3.13060 0.00000 0.00001 0.00000 0.00001 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 -0.00001 0.00000 -0.00001 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 -0.00001 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00704 0.00000 0.00001 0.00000 0.00001 1.00705 D55 3.10351 0.00000 0.00001 0.00000 0.00001 3.10352 D56 -1.08917 0.00000 0.00000 0.00000 0.00001 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00001 -1.13154 D58 0.96492 0.00000 0.00000 0.00000 0.00001 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08501 0.00000 0.00000 0.00000 0.00001 3.08502 D61 -1.10171 0.00000 0.00000 0.00000 0.00001 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00001 0.98880 D63 2.36967 0.00000 -0.00001 0.00000 -0.00001 2.36965 D64 -0.78751 0.00000 -0.00001 0.00000 -0.00001 -0.78752 D65 -1.76458 0.00000 -0.00001 0.00000 -0.00001 -1.76459 D66 1.36143 0.00000 -0.00001 0.00000 -0.00001 1.36142 D67 0.30964 0.00000 -0.00001 0.00000 -0.00001 0.30963 D68 -2.84754 0.00000 -0.00001 0.00000 -0.00001 -2.84755 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10444 0.00000 0.00001 0.00000 0.00001 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83193 0.00000 0.00002 -0.00001 0.00001 2.83194 D74 -0.30745 0.00000 0.00002 0.00000 0.00002 -0.30743 D75 -0.32086 0.00000 0.00002 0.00000 0.00002 -0.32084 D76 2.82294 0.00000 0.00003 0.00000 0.00003 2.82297 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 -0.00001 3.11186 D81 -3.13623 0.00000 -0.00001 0.00000 -0.00001 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00001 0.00000 0.00001 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D94 0.00319 0.00000 -0.00001 0.00000 -0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14076 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13506 0.00000 0.00000 0.00000 -0.00001 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 -0.00001 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00001 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 -0.00001 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES 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=-6.759571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992894 7.927742 6.677290 2 9 0 -2.006960 10.812343 2.835634 3 9 0 2.412134 9.469366 -0.000030 4 8 0 1.072990 8.393436 4.471300 5 7 0 1.117217 11.169772 5.084399 6 7 0 2.151827 10.906637 5.914589 7 7 0 2.699486 12.551049 4.462260 8 7 0 -0.511397 7.358173 6.486237 9 7 0 3.789804 4.281797 11.978534 10 6 0 3.071489 11.759486 5.502989 11 6 0 1.463893 12.145454 4.227275 12 6 0 -0.104891 10.396160 5.145337 13 6 0 -0.064474 9.169030 4.193471 14 6 0 -1.365198 8.319467 4.372189 15 6 0 -1.373777 7.104265 3.433561 16 6 0 -1.499396 7.859328 5.800386 17 6 0 -2.209259 7.235686 8.040569 18 6 0 -0.890952 7.007094 7.765343 19 6 0 2.997848 4.744160 11.268391 20 6 0 0.109676 6.428939 8.681395 21 6 0 -0.108374 6.398453 10.064227 22 6 0 0.832847 5.843591 10.916356 23 6 0 2.017503 5.316101 10.389594 24 6 0 2.251244 5.348811 9.010500 25 6 0 1.300560 5.902501 8.167318 26 6 0 0.062503 9.652371 2.751391 27 6 0 1.188037 9.325424 1.997193 28 6 0 1.313337 9.799625 0.701619 29 6 0 0.353037 10.600206 0.105824 30 6 0 -0.775513 10.932537 0.846857 31 6 0 -0.899204 10.457730 2.141297 32 1 0 4.042608 11.816842 5.973997 33 1 0 0.794324 12.524867 3.468886 34 1 0 0.904590 7.946448 5.320448 35 1 0 -2.219787 8.957068 4.135869 36 1 0 -2.757775 7.022085 8.945791 37 1 0 -1.011524 6.825612 10.485857 38 1 0 0.658280 5.825462 11.985913 39 1 0 3.169932 4.940270 8.605382 40 1 0 1.475353 5.924136 7.098159 41 1 0 1.961333 8.705394 2.430217 42 1 0 0.485552 10.953723 -0.909411 43 1 0 -1.558827 11.555809 0.432519 44 1 0 -0.946247 11.045158 4.900751 45 1 0 -0.210248 10.061467 6.177647 46 1 0 -0.494619 6.482326 3.614690 47 1 0 -2.270398 6.502930 3.599965 48 1 0 -1.365050 7.426676 2.389988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904213 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649159 4.244126 4.789961 0.000000 5 N 5.471844 3.865900 5.515397 2.843570 0.000000 6 N 5.993637 5.175361 6.092309 3.092435 1.352358 7 N 7.660582 5.274433 5.430596 4.464451 2.190561 8 N 2.553182 5.243558 7.421309 2.764421 4.375594 9 N 9.348855 12.642908 13.126113 8.980268 10.105247 10 C 7.268975 5.813992 5.996884 4.048293 2.083785 11 C 6.607164 3.969971 5.092221 3.780211 1.344173 12 C 4.096404 3.020894 5.802513 2.419221 1.447666 13 C 4.035567 2.883999 4.879471 1.404478 2.488597 14 C 2.848918 2.997881 5.891248 2.441322 3.846280 15 C 3.717718 3.808973 5.631729 2.953901 5.045658 16 C 1.733256 4.215172 7.178936 2.944302 4.279994 17 C 1.718009 6.318603 9.539278 4.985301 5.939816 18 C 2.539609 6.326723 8.790574 4.077957 5.343042 19 C 8.191605 11.531797 12.233068 7.951273 9.114111 20 C 3.986074 7.607056 9.482228 4.744694 6.035646 21 C 4.704310 8.679840 10.820016 6.054454 7.004731 22 C 6.078623 9.902074 11.610680 6.935281 7.903214 23 C 6.760618 10.171888 11.195966 6.737085 7.951169 24 C 6.292514 9.279626 9.909315 5.591276 7.112234 25 C 4.975493 7.967000 8.981298 4.462857 6.105911 26 C 5.265214 2.373880 3.622785 2.358832 2.976215 27 C 6.429387 3.622419 2.346920 2.646326 3.596870 28 C 7.599751 4.074800 1.344893 4.030586 4.596142 29 C 7.843563 3.614755 2.351570 4.944244 5.068982 30 C 6.923837 2.342252 3.608209 4.795892 4.647092 31 C 5.599965 1.354613 4.065354 3.685074 3.637967 32 H 8.069573 6.888803 6.622544 4.774561 3.125379 33 H 6.765385 3.343791 4.897629 4.260424 2.133172 34 H 4.126955 4.781713 5.735805 0.974274 3.238942 35 H 2.848864 2.275511 6.230795 3.357466 4.114774 36 H 2.453894 7.229371 10.618139 6.047846 6.865073 37 H 4.432347 8.683940 11.343046 6.555773 7.251139 38 H 6.777325 10.756398 12.649778 7.952100 8.740891 39 H 7.114982 9.724785 9.753978 5.780325 7.444304 40 H 4.914957 7.361399 7.989400 3.627634 5.630292 41 H 6.571662 4.511202 2.587079 2.247775 3.718921 42 H 8.877736 4.500886 2.596537 5.987671 6.030873 43 H 7.363191 2.555098 4.506536 5.765311 5.380541 44 H 4.130755 2.333243 6.146503 3.360562 2.075365 45 H 3.541969 3.867951 6.737297 2.709363 2.045897 46 H 4.208340 4.652220 5.517049 2.616013 5.170127 47 H 3.467279 4.384592 6.609525 3.938462 5.954737 48 H 4.613231 3.474679 4.914457 3.348211 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473381 6.432124 0.000000 9 N 9.129233 11.227809 7.624286 0.000000 10 C 1.320055 1.359440 5.759810 9.917888 0.000000 11 C 2.203395 1.321520 5.650021 11.284014 2.088249 12 C 2.438260 3.602037 3.345538 9.962262 3.475049 13 C 3.300532 4.376045 2.955625 9.967332 4.273121 14 C 4.630541 5.868224 2.474320 10.036598 5.726834 15 C 5.748340 6.878746 3.182294 10.375233 6.761213 16 C 4.757159 6.436881 1.302955 8.885036 6.016035 17 C 6.083974 8.071750 2.305144 7.760269 7.402052 18 C 5.281120 7.384920 1.379649 6.862047 6.588203 19 C 8.207013 10.361465 6.482042 1.159860 9.080754 20 C 5.645828 7.873274 2.463316 5.387456 6.876724 21 C 6.530829 8.781831 3.726326 4.831209 7.723801 22 C 7.238219 9.493666 4.871027 3.508705 8.325496 23 C 7.162249 9.377786 5.079527 2.595296 8.155183 24 C 6.362702 8.529927 4.247543 3.509261 7.353380 25 C 5.553451 7.738711 2.868484 4.832016 6.673763 26 C 3.993029 4.275872 4.420609 11.308227 4.589687 27 C 4.333027 4.331938 5.187453 11.481922 4.665046 28 C 5.394775 4.861498 6.538512 12.796410 5.475884 29 C 6.088620 5.318848 7.208862 13.881459 6.153316 30 C 5.852512 5.269377 6.681949 13.747316 6.096132 31 C 4.873196 4.766490 5.351276 12.525980 5.363017 32 H 2.099299 2.151369 6.393831 9.638219 1.080838 33 H 3.231555 2.148748 6.124055 12.220279 3.147835 34 H 3.266699 5.016023 1.926175 8.129221 4.389537 35 H 5.106435 6.101023 3.316519 10.930725 6.141675 36 H 6.955726 8.969570 3.347922 7.718645 8.262940 37 H 6.896234 9.101425 4.065797 5.634876 8.114375 38 H 8.056674 10.295893 5.827846 3.491332 9.113975 39 H 6.623779 8.678177 4.887659 3.492274 7.492413 40 H 5.165633 7.236190 2.525487 5.645530 6.256479 41 H 4.125847 4.411704 4.937681 10.680912 4.472343 42 H 7.024647 6.025595 8.283568 14.883944 6.960977 43 H 6.651576 5.946641 7.440750 14.657065 6.869569 44 H 3.262685 3.968797 4.036919 10.875120 4.124943 45 H 2.522481 4.196084 2.737466 9.113467 3.756092 46 H 5.645152 6.910144 3.002194 9.651554 6.643134 47 H 6.656290 7.875471 3.486558 10.576383 7.732312 48 H 6.074649 6.861047 4.184814 11.331504 6.938796 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346064 1.553553 0.000000 14 C 4.760560 2.549271 1.563835 0.000000 15 C 5.839173 3.921328 2.560272 1.535517 0.000000 16 C 5.443036 2.968038 2.521210 1.506480 2.487521 17 C 7.220739 4.774864 4.810206 3.917145 4.683996 18 C 6.668281 4.355237 4.256207 3.668886 4.359690 19 C 10.330029 8.891787 8.888857 8.909354 9.277164 20 C 7.372356 5.318701 5.261168 4.931389 5.495130 21 C 8.340867 6.338546 6.491826 6.137524 6.787131 22 C 9.211705 7.410121 7.553867 7.333995 7.902576 23 C 9.215245 7.603538 7.587598 7.528083 7.942589 24 C 8.348265 6.779866 6.569657 6.589186 6.879291 25 C 7.384110 5.594697 5.322122 5.229817 5.568193 26 C 3.218321 2.512413 1.526217 2.538100 3.003515 27 C 3.605819 3.567765 2.533156 3.629265 3.682335 28 C 4.237432 4.702536 3.806447 4.778964 4.684981 29 C 4.539620 5.064387 4.351027 5.133807 5.126141 30 C 4.232414 4.383419 3.849073 4.427622 4.658822 31 C 3.575464 3.107890 2.562995 3.125092 3.625037 32 H 3.131900 4.461699 5.200894 6.636398 7.615735 33 H 1.080477 2.854903 3.538954 4.812991 5.838222 34 H 4.374871 2.655335 1.924544 2.488026 3.075804 35 H 4.872746 2.750054 2.166477 1.092111 2.154495 36 H 8.144679 5.732855 5.869224 4.953817 5.683915 37 H 8.578943 6.487831 6.781049 6.303461 7.067089 38 H 10.039312 8.262396 8.510228 8.263372 8.882979 39 H 8.601923 7.243143 6.914388 7.064439 7.216364 40 H 6.851781 5.129296 4.619266 4.608389 4.789523 41 H 3.912912 3.807866 2.725421 3.871176 3.833181 42 H 5.363107 6.108967 5.433882 6.185458 6.094001 43 H 4.887196 5.066495 4.698358 5.102196 5.371847 44 H 2.733678 1.090367 2.190348 2.807897 4.226826 45 H 3.309033 1.090314 2.180516 2.761911 4.198672 46 H 6.023459 4.220529 2.781797 2.169516 1.092033 47 H 6.795331 4.715383 3.510903 2.171526 1.092348 48 H 5.800466 4.242379 2.824862 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613661 5.702191 0.000000 20 C 3.596573 2.537510 1.474676 4.227596 0.000000 21 C 4.716932 3.034778 2.503546 3.719584 1.400250 22 C 5.972914 4.411631 3.775461 2.453550 2.420880 23 C 6.316440 5.202716 4.266763 1.435436 2.792161 24 C 5.538486 4.939347 3.764799 2.453792 2.421012 25 C 4.155874 3.756631 2.486852 3.720107 1.399863 26 C 3.866640 6.243130 5.748590 10.258952 6.749644 27 C 4.882214 7.240927 6.555029 10.498501 7.364173 28 C 6.137886 8.534790 7.909065 11.834355 8.745692 29 C 6.585739 8.991414 8.551385 12.879876 9.539345 30 C 5.874187 8.214124 7.955368 12.694197 9.079975 31 C 4.527787 6.848300 6.598246 11.451452 7.747379 32 H 6.812185 8.021443 7.119172 8.896345 7.199128 33 H 5.697745 7.609023 7.193436 11.235088 8.049803 34 H 2.452974 4.195271 3.175511 7.072087 3.772358 35 H 2.120051 4.267312 4.329121 9.790056 5.699091 36 H 3.489709 1.079779 2.208780 6.611400 2.940068 37 H 4.822885 2.753573 2.729225 4.584743 2.161139 38 H 6.859513 5.077131 4.648612 2.675375 3.403673 39 H 6.179930 5.875683 4.633380 2.675760 3.403981 40 H 3.778666 4.023017 2.686509 4.593601 2.150938 41 H 4.904133 7.143524 6.283576 9.740589 6.905658 42 H 7.650927 10.059222 9.629227 13.898531 10.611245 43 H 6.517783 8.773195 8.654893 13.585948 9.854575 44 H 3.356312 5.095658 4.951253 9.788018 6.059514 45 H 2.579466 3.930847 3.509036 8.030025 4.423388 46 H 2.771819 4.805824 4.202426 8.590558 5.102894 47 H 2.697427 4.501070 4.416721 9.468498 5.611698 48 H 3.440356 5.716487 5.412509 10.249722 6.538508 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789164 2.407569 1.386120 0.000000 26 C 8.005921 9.042505 8.998190 7.904914 6.702729 27 C 8.678991 9.581273 9.337831 8.132056 7.056877 28 C 10.062190 10.964575 10.698350 9.472429 8.421662 29 C 10.818384 11.820457 11.681102 10.510642 9.378375 30 C 10.293829 11.396447 11.419682 10.343323 9.121430 31 C 8.937336 10.064390 10.147805 9.122079 7.867783 32 H 7.957359 8.391019 8.115305 7.366462 6.878147 33 H 9.046897 10.005286 10.067705 9.183022 8.135556 34 H 5.091741 5.978406 5.818380 4.709319 3.526922 35 H 6.793381 8.061472 8.385724 7.534698 6.162451 36 H 2.942642 4.261988 5.272403 5.281506 4.281304 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408492 3.873000 39 H 3.873218 3.408601 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239162 9.026514 8.651136 7.392620 6.419281 42 H 11.896385 12.887313 12.719953 11.529846 10.419506 43 H 11.021431 12.176222 12.282811 11.252787 9.998155 44 H 6.996813 8.149170 8.469552 7.717665 6.493498 45 H 5.341681 6.429143 6.724721 6.024377 4.851631 46 H 6.461637 7.448790 7.319165 6.159495 4.928010 47 H 6.817034 7.974612 8.117495 7.145007 5.828633 48 H 7.844133 8.946276 8.938114 7.824722 6.542639 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559798 5.492787 6.270251 7.037655 7.091110 33 H 3.049851 3.543632 3.918429 3.899902 3.446003 34 H 3.196770 3.609147 4.993487 5.876984 5.634935 35 H 2.758455 4.040160 4.998694 5.055748 4.099513 36 H 7.296778 8.316118 9.604949 10.031207 9.209438 37 H 8.304581 9.118363 10.487184 11.129001 10.480117 38 H 10.013820 10.597401 11.981584 12.807337 12.337607 39 H 8.131988 8.174696 9.462015 10.593029 10.567332 40 H 5.898329 6.137684 7.480734 8.486340 8.320412 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162205 1.083386 44 H 2.752668 3.992907 4.928466 4.987729 4.059051 45 H 3.461356 4.469134 5.690057 6.121647 5.430986 46 H 3.332396 3.678429 4.770656 5.476094 5.248255 47 H 4.010173 4.743008 5.666724 5.989917 5.425469 48 H 2.668752 3.205899 3.956669 4.270892 3.875548 31 32 33 34 35 31 C 0.000000 32 H 6.399866 0.000000 33 H 2.983888 4.162719 0.000000 34 H 4.434773 5.025359 4.939875 0.000000 35 H 2.823870 7.125631 4.717936 3.490890 0.000000 36 H 7.845960 8.835522 8.537828 5.235502 5.212384 37 H 9.101460 8.415076 9.218485 5.622207 6.806273 38 H 10.990912 9.137475 10.836987 6.999120 8.928238 39 H 9.422560 7.414377 9.463257 4.995966 8.072193 40 H 7.124779 6.525221 7.563403 2.752412 5.623869 41 H 3.367021 5.154725 4.126635 3.169565 4.522649 42 H 3.386795 7.796084 4.661900 6.930400 6.063031 43 H 2.135603 7.883666 3.961807 6.556505 4.572212 44 H 2.821679 5.161010 2.696176 3.633696 2.562629 45 H 4.113856 4.605387 3.796695 2.539874 3.070310 46 H 4.258922 7.389846 6.180206 2.647839 3.061403 47 H 4.432644 8.586485 6.758212 3.889004 2.512479 48 H 3.076711 7.833354 5.640786 3.742862 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336620 0.000000 38 H 4.726910 2.457380 0.000000 39 H 6.291864 4.957346 4.303482 0.000000 40 H 4.747484 4.298105 4.956560 2.472107 0.000000 41 H 8.219259 8.790040 10.064954 7.332772 5.455388 42 H 11.095133 12.212071 13.878699 11.571465 9.507767 43 H 9.719462 11.124024 13.085617 11.529190 9.238655 44 H 5.985741 7.000159 8.945348 8.242383 6.075986 45 H 4.836358 5.447336 7.241135 6.598953 4.561370 46 H 5.816688 6.899128 8.475732 6.380743 4.040659 47 H 5.393044 7.007453 8.908437 7.556011 5.157811 48 H 6.714308 8.125844 9.936776 8.085752 5.700209 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475718 5.984680 4.538846 0.000000 45 H 4.538495 7.176814 6.087547 1.771950 0.000000 46 H 3.518055 6.435964 6.082679 4.762075 4.411334 47 H 4.911894 6.909363 6.005883 4.906858 4.853025 48 H 3.563925 5.172121 4.573727 4.424109 4.756265 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319100 0.0729728 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4758509764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4333947312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000022 0.000005 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2847 2398. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000019 0.000001819 0.000001283 2 9 0.000000462 0.000001844 0.000001203 3 9 -0.000001634 -0.000000542 -0.000000696 4 8 -0.000000542 -0.000000405 -0.000000250 5 7 0.000001373 -0.000000528 0.000000076 6 7 0.000001785 -0.000001228 -0.000000400 7 7 0.000002173 -0.000001311 -0.000000182 8 7 -0.000000109 0.000000341 0.000000370 9 7 -0.000000154 -0.000003012 -0.000002067 10 6 0.000002024 -0.000001772 -0.000000770 11 6 0.000001871 -0.000000443 0.000000073 12 6 0.000001107 0.000000323 0.000000444 13 6 0.000000113 0.000000586 0.000000273 14 6 -0.000000651 0.000001075 0.000000625 15 6 -0.000001668 0.000001373 0.000000468 16 6 -0.000000243 0.000001205 0.000000827 17 6 0.000000142 0.000001268 0.000000771 18 6 0.000000009 0.000000604 0.000000003 19 6 -0.000000019 -0.000002557 -0.000001424 20 6 -0.000000130 -0.000000179 -0.000000166 21 6 0.000000440 -0.000000378 -0.000000181 22 6 0.000000452 -0.000001050 -0.000000631 23 6 0.000000037 -0.000001784 -0.000001363 24 6 -0.000000737 -0.000001726 -0.000001161 25 6 -0.000000416 -0.000001041 -0.000000707 26 6 -0.000000479 0.000000702 0.000000192 27 6 -0.000000856 -0.000000137 -0.000000290 28 6 -0.000000941 -0.000000074 -0.000000106 29 6 -0.000000983 0.000000871 0.000000289 30 6 -0.000000266 0.000001360 0.000000842 31 6 -0.000000150 0.000001210 0.000000743 32 1 0.000002267 -0.000002450 -0.000001083 33 1 0.000001710 0.000000007 0.000000345 34 1 -0.000000420 -0.000000386 -0.000000282 35 1 -0.000000328 0.000001797 0.000001073 36 1 0.000000421 0.000001398 0.000001006 37 1 0.000000946 0.000000145 0.000000323 38 1 0.000000890 -0.000001086 -0.000000454 39 1 -0.000001049 -0.000002264 -0.000001627 40 1 -0.000001030 -0.000000986 -0.000000834 41 1 -0.000001123 -0.000000677 -0.000000641 42 1 -0.000000984 0.000000796 0.000000256 43 1 -0.000000034 0.000001934 0.000001207 44 1 0.000001431 0.000000859 0.000000850 45 1 0.000001243 0.000000252 0.000000507 46 1 -0.000002026 0.000000797 0.000000044 47 1 -0.000002041 0.000001917 0.000000757 48 1 -0.000001903 0.000001533 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003012 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000337 RMS 0.000000081 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= -4.46D-11 DEPred=-6.76D-11 R= 6.59D-01 Trust test= 6.59D-01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00010 0.00015 0.00254 0.00304 Eigenvalues --- 0.00422 0.00521 0.00798 0.00905 0.00983 Eigenvalues --- 0.01413 0.01471 0.01548 0.01734 0.01804 Eigenvalues --- 0.01912 0.01922 0.02063 0.02104 0.02113 Eigenvalues --- 0.02148 0.02174 0.02203 0.02249 0.02261 Eigenvalues --- 0.02300 0.02323 0.02426 0.02530 0.02608 Eigenvalues --- 0.02772 0.03135 0.03331 0.03608 0.03668 Eigenvalues --- 0.04297 0.04341 0.04682 0.04813 0.05290 Eigenvalues --- 0.05556 0.05652 0.05803 0.06427 0.06862 Eigenvalues --- 0.07418 0.07854 0.08107 0.08829 0.10012 Eigenvalues --- 0.11397 0.12499 0.12980 0.13160 0.13707 Eigenvalues --- 0.14512 0.14672 0.14866 0.15289 0.15411 Eigenvalues --- 0.15508 0.15755 0.15812 0.16114 0.16451 Eigenvalues --- 0.16480 0.17353 0.17538 0.18516 0.18938 Eigenvalues --- 0.19523 0.20431 0.21649 0.21864 0.22292 Eigenvalues --- 0.22421 0.22551 0.23256 0.23450 0.23585 Eigenvalues --- 0.24005 0.24137 0.24941 0.25139 0.26139 Eigenvalues --- 0.26610 0.27420 0.28609 0.29010 0.29471 Eigenvalues --- 0.29916 0.30722 0.31937 0.32344 0.33832 Eigenvalues --- 0.34102 0.34243 0.34377 0.34763 0.34993 Eigenvalues --- 0.35103 0.35295 0.35330 0.35483 0.35574 Eigenvalues --- 0.35605 0.35677 0.35766 0.35975 0.36432 Eigenvalues --- 0.36867 0.37506 0.38474 0.38776 0.39572 Eigenvalues --- 0.41511 0.41632 0.42770 0.43161 0.43763 Eigenvalues --- 0.44286 0.45665 0.46133 0.46812 0.47688 Eigenvalues --- 0.48176 0.48280 0.48878 0.49661 0.50890 Eigenvalues --- 0.51211 0.52392 0.53599 0.55989 0.60559 Eigenvalues --- 0.61236 0.63601 1.24913 Eigenvalue 1 is 1.27D-09 Eigenvector: D65 D63 D67 D66 D64 1 -0.29827 -0.29406 -0.27096 -0.24262 -0.23841 D68 D35 D34 D76 D33 1 -0.21532 0.20126 0.18088 -0.15538 0.15471 En-DIIS/RFO-DIIS IScMMF= 0 using points: 163 162 161 160 159 RFO step: Lambda=-5.97309123D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.42897 0.12252 -0.02164 0.42562 0.04454 Iteration 1 RMS(Cart)= 0.00011888 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 3.27538 0.00000 0.00000 -0.00001 -0.00001 3.27537 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00001 0.00001 2.54149 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00001 0.00001 1.84112 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49731 0.00000 0.00000 0.00001 0.00001 2.49732 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00002 0.00002 2.93581 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 -0.00002 -0.00002 2.95520 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00001 0.00001 2.64610 R34 2.64536 0.00000 0.00000 -0.00001 -0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00001 0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 -0.00002 -0.00001 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00001 0.00001 1.56333 A2 1.86062 0.00000 0.00000 -0.00001 -0.00001 1.86061 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 -0.00001 -0.00001 2.25551 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00001 0.00001 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 -0.00001 2.12276 A11 2.15146 0.00000 0.00000 0.00001 0.00001 2.15147 A12 1.92894 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 0.00002 0.00002 2.20987 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 -0.00003 -0.00003 1.90060 A17 1.86029 0.00000 0.00000 0.00001 0.00001 1.86031 A18 1.93134 0.00000 0.00000 0.00002 0.00002 1.93136 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00001 0.00001 1.89710 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00002 0.00001 1.92946 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 -0.00002 -0.00002 1.91498 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90808 A26 1.92754 0.00000 0.00000 0.00002 0.00002 1.92756 A27 1.94413 0.00000 0.00000 0.00001 0.00001 1.94414 A28 1.92663 0.00000 0.00000 0.00002 0.00002 1.92664 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91484 0.00000 0.00000 -0.00002 -0.00002 1.91482 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00001 0.00001 1.92286 A34 1.92530 0.00000 0.00000 -0.00002 -0.00002 1.92529 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00001 0.00001 1.89669 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 -0.00001 -0.00001 1.98477 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 -0.00002 -0.00002 2.10971 A44 2.24729 0.00000 0.00000 0.00002 0.00002 2.24731 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08174 A47 2.20844 0.00000 0.00000 0.00002 0.00002 2.20846 A48 2.11336 0.00000 0.00000 0.00002 0.00002 2.11338 A49 2.09043 0.00000 0.00000 -0.00002 -0.00002 2.09041 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08793 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00001 0.00001 2.09600 A57 2.09185 0.00000 0.00000 0.00004 0.00004 2.09188 A58 2.09285 0.00000 0.00000 -0.00004 -0.00004 2.09281 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08787 A61 2.09572 0.00000 0.00000 0.00001 0.00001 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00001 0.00001 2.10634 A64 2.08526 0.00000 0.00000 0.00001 0.00001 2.08527 A65 2.09157 0.00000 0.00000 -0.00002 -0.00001 2.09156 A66 2.09925 0.00000 0.00000 -0.00001 -0.00001 2.09924 A67 2.13976 0.00000 0.00000 0.00002 0.00002 2.13977 A68 2.04377 0.00000 0.00000 -0.00001 -0.00001 2.04376 A69 2.09303 0.00000 0.00000 0.00001 0.00001 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08885 A71 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A72 2.06890 0.00000 0.00000 -0.00001 -0.00001 2.06889 A73 2.07604 0.00000 0.00000 0.00001 0.00001 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00001 0.00001 2.10256 A77 2.11862 0.00000 0.00000 -0.00001 -0.00001 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 -0.00001 -0.00001 2.11827 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00005 0.00005 3.14155 A85 3.14189 0.00000 0.00000 -0.00001 -0.00001 3.14188 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 -0.00004 -0.00004 3.12758 D3 0.00807 0.00000 0.00000 0.00001 0.00001 0.00807 D4 -3.11310 0.00000 0.00000 -0.00002 -0.00002 -3.11311 D5 1.26449 0.00000 0.00000 0.00001 0.00001 1.26450 D6 -0.84895 0.00000 0.00000 0.00003 0.00003 -0.84892 D7 -2.94998 0.00000 0.00000 0.00000 -0.00001 -2.94999 D8 0.00508 0.00000 0.00000 0.00003 0.00003 0.00511 D9 3.08667 0.00000 0.00000 -0.00002 -0.00002 3.08665 D10 -0.00608 0.00000 0.00000 -0.00002 -0.00002 -0.00611 D11 -3.14014 0.00000 0.00000 -0.00001 -0.00001 -3.14015 D12 -3.08132 0.00000 0.00000 0.00003 0.00003 -3.08129 D13 0.06781 0.00000 0.00000 0.00004 0.00005 0.06785 D14 -1.58258 0.00000 0.00000 0.00012 0.00012 -1.58246 D15 2.55898 0.00000 0.00000 0.00012 0.00013 2.55911 D16 0.51528 0.00000 0.00000 0.00012 0.00012 0.51540 D17 1.48602 0.00000 0.00000 0.00006 0.00006 1.48608 D18 -0.65560 0.00000 0.00000 0.00006 0.00006 -0.65554 D19 -2.69930 0.00000 0.00000 0.00005 0.00006 -2.69924 D20 -0.00262 0.00000 0.00000 -0.00003 -0.00003 -0.00265 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13198 D22 -0.00085 0.00000 0.00000 0.00002 0.00001 -0.00084 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00001 0.00001 0.00412 D25 3.13782 0.00000 0.00000 -0.00001 -0.00001 3.13782 D26 -0.00853 0.00000 0.00000 -0.00001 -0.00001 -0.00854 D27 -3.13584 0.00000 0.00000 0.00003 0.00003 -3.13581 D28 0.01515 0.00000 0.00000 0.00001 0.00001 0.01517 D29 -3.13630 0.00000 0.00000 0.00002 0.00002 -3.13628 D30 0.95273 0.00000 0.00000 0.00009 0.00009 0.95282 D31 3.07486 0.00000 0.00000 0.00009 0.00009 3.07496 D32 -1.09201 0.00000 0.00000 0.00010 0.00010 -1.09191 D33 3.07682 0.00000 0.00000 0.00006 0.00006 3.07688 D34 -1.08423 0.00000 0.00000 0.00006 0.00007 -1.08417 D35 1.03208 0.00000 0.00000 0.00007 0.00007 1.03215 D36 -1.11121 0.00000 0.00000 0.00008 0.00008 -1.11113 D37 1.01092 0.00000 0.00000 0.00008 0.00008 1.01100 D38 3.12723 0.00000 0.00000 0.00009 0.00009 3.12732 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 -0.00001 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13059 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00001 1.04004 D45 1.02373 0.00000 0.00000 0.00002 0.00002 1.02375 D46 -3.12766 0.00000 0.00000 0.00001 0.00001 -3.12765 D47 -1.06454 0.00000 0.00000 0.00002 0.00002 -1.06452 D48 -0.02879 0.00000 0.00000 -0.00007 -0.00007 -0.02886 D49 -3.13850 0.00000 0.00000 -0.00003 -0.00003 -3.13853 D50 2.04345 0.00000 0.00000 -0.00008 -0.00007 2.04337 D51 -1.06626 0.00000 0.00000 -0.00004 -0.00004 -1.06630 D52 -2.13104 0.00000 0.00000 -0.00010 -0.00009 -2.13114 D53 1.04244 0.00000 0.00000 -0.00006 -0.00006 1.04237 D54 1.00705 0.00000 0.00000 0.00011 0.00011 1.00717 D55 3.10352 0.00000 0.00000 0.00011 0.00011 3.10362 D56 -1.08916 0.00000 0.00000 0.00010 0.00010 -1.08907 D57 -1.13154 0.00000 0.00000 0.00010 0.00010 -1.13144 D58 0.96493 0.00000 0.00000 0.00009 0.00009 0.96502 D59 3.05543 0.00000 0.00000 0.00008 0.00008 3.05551 D60 3.08502 0.00000 0.00000 0.00011 0.00011 3.08512 D61 -1.10170 0.00000 0.00000 0.00010 0.00010 -1.10160 D62 0.98880 0.00000 0.00000 0.00009 0.00009 0.98889 D63 2.36965 0.00000 0.00001 0.00007 0.00007 2.36973 D64 -0.78752 0.00000 0.00000 0.00002 0.00002 -0.78750 D65 -1.76459 0.00000 0.00001 0.00008 0.00009 -1.76451 D66 1.36142 0.00000 0.00000 0.00003 0.00004 1.36145 D67 0.30963 0.00000 0.00001 0.00007 0.00007 0.30970 D68 -2.84755 0.00000 0.00000 0.00002 0.00003 -2.84753 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13764 0.00000 0.00000 -0.00002 -0.00002 3.13762 D71 3.10445 0.00000 0.00000 0.00002 0.00001 3.10446 D72 -0.02644 0.00000 0.00000 0.00001 0.00001 -0.02643 D73 2.83194 0.00000 0.00000 -0.00006 -0.00006 2.83188 D74 -0.30743 0.00000 0.00000 -0.00001 -0.00002 -0.30745 D75 -0.32084 0.00000 0.00000 -0.00005 -0.00006 -0.32090 D76 2.82297 0.00000 0.00000 0.00000 -0.00001 2.82296 D77 3.13259 0.00000 0.00000 0.00007 0.00007 3.13266 D78 -0.02753 0.00000 0.00000 0.00002 0.00002 -0.02751 D79 -0.01120 0.00000 0.00000 0.00002 0.00002 -0.01118 D80 3.11186 0.00000 0.00000 -0.00002 -0.00002 3.11183 D81 -3.13624 0.00000 0.00000 -0.00005 -0.00005 -3.13628 D82 -0.00116 0.00000 0.00000 -0.00004 -0.00004 -0.00120 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 -0.00003 -0.00003 0.00725 D86 3.13921 0.00000 0.00000 -0.00002 -0.00002 3.13919 D87 -3.11603 0.00000 0.00000 0.00002 0.00002 -3.11601 D88 0.01590 0.00000 0.00000 0.00003 0.00002 0.01592 D89 3.13797 0.00000 0.00000 -0.00004 -0.00004 3.13793 D90 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 D91 0.00602 0.00000 0.00000 -0.00004 -0.00005 0.00598 D92 -3.13155 0.00000 0.00000 0.00001 0.00001 -3.13155 D93 -3.14158 0.00000 0.00000 0.00006 0.00006 -3.14152 D94 0.00318 0.00000 0.00000 0.00003 0.00003 0.00321 D95 -0.00401 0.00000 0.00000 0.00001 0.00001 -0.00400 D96 3.14075 0.00000 0.00000 -0.00002 -0.00002 3.14073 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D98 -3.13507 0.00000 0.00000 -0.00002 -0.00002 -3.13509 D99 3.13840 0.00000 0.00000 0.00002 0.00002 3.13842 D100 0.00335 0.00000 0.00000 0.00001 0.00001 0.00336 D101 -3.10966 0.00000 0.00000 -0.00001 -0.00001 -3.10967 D102 0.02721 0.00000 0.00000 0.00000 0.00001 0.02721 D103 0.00176 0.00000 0.00000 -0.00004 -0.00004 0.00172 D104 3.13862 0.00000 0.00000 -0.00003 -0.00002 3.13860 D105 -0.02214 0.00000 0.00000 0.00004 0.00004 -0.02209 D106 3.10873 0.00000 0.00000 0.00003 0.00003 3.10876 D107 -3.13280 0.00000 0.00000 0.00007 0.00007 -3.13272 D108 -0.00193 0.00000 0.00000 0.00006 0.00006 -0.00187 D109 3.13917 0.00000 0.00000 0.00001 0.00001 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 0.00000 -0.00001 -0.00001 0.00232 D112 -3.13727 0.00000 0.00000 -0.00001 -0.00002 -3.13728 D113 -3.14042 0.00000 0.00000 0.00002 0.00002 -3.14040 D114 0.00063 0.00000 0.00000 0.00003 0.00003 0.00066 D115 -0.00083 0.00000 0.00000 0.00002 0.00002 -0.00081 D116 3.14022 0.00000 0.00000 0.00003 0.00003 3.14025 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14036 0.00000 0.00000 -0.00001 -0.00001 -3.14037 D120 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00011 D121 3.13176 0.00000 0.00000 -0.00005 -0.00005 3.13171 D122 0.00071 0.00000 0.00000 -0.00004 -0.00004 0.00067 D123 -0.00873 0.00000 0.00000 -0.00006 -0.00006 -0.00879 D124 -3.13978 0.00000 0.00000 -0.00005 -0.00005 -3.13983 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000730 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-4.007849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992948 7.927698 6.677279 2 9 0 -2.006917 10.812360 2.835633 3 9 0 2.412295 9.469471 0.000104 4 8 0 1.072991 8.393377 4.471315 5 7 0 1.117225 11.169779 5.084364 6 7 0 2.151957 10.906582 5.914378 7 7 0 2.699394 12.551118 4.462109 8 7 0 -0.511450 7.358151 6.486279 9 7 0 3.790017 4.281986 11.978393 10 6 0 3.071548 11.759487 5.502727 11 6 0 1.463769 12.145522 4.227258 12 6 0 -0.104853 10.396121 5.145384 13 6 0 -0.064459 9.168996 4.193497 14 6 0 -1.365203 8.319485 4.372223 15 6 0 -1.373848 7.104281 3.433600 16 6 0 -1.499428 7.859332 5.800416 17 6 0 -2.209356 7.235592 8.040555 18 6 0 -0.891038 7.007024 7.765367 19 6 0 2.997942 4.744274 11.268336 20 6 0 0.109587 6.428862 8.681419 21 6 0 -0.108435 6.398380 10.064260 22 6 0 0.832834 5.843579 10.916377 23 6 0 2.017495 5.316118 10.389590 24 6 0 2.251197 5.348809 9.010488 25 6 0 1.300473 5.902461 8.167327 26 6 0 0.062541 9.652371 2.751430 27 6 0 1.188120 9.325481 1.997270 28 6 0 1.313450 9.799689 0.701703 29 6 0 0.353145 10.600225 0.105871 30 6 0 -0.775437 10.932527 0.846866 31 6 0 -0.899156 10.457729 2.141311 32 1 0 4.042728 11.816816 5.973611 33 1 0 0.794078 12.524975 3.468995 34 1 0 0.904573 7.946377 5.320457 35 1 0 -2.219766 8.957128 4.135904 36 1 0 -2.757915 7.021975 8.945746 37 1 0 -1.011581 6.825531 10.485907 38 1 0 0.658295 5.825472 11.985939 39 1 0 3.169897 4.940311 8.605349 40 1 0 1.475254 5.924091 7.098166 41 1 0 1.961424 8.705474 2.430309 42 1 0 0.485667 10.953728 -0.909367 43 1 0 -1.558758 11.555762 0.432486 44 1 0 -0.946228 11.045117 4.900861 45 1 0 -0.210134 10.061407 6.177694 46 1 0 -0.494779 6.482238 3.614793 47 1 0 -2.270553 6.503055 3.599956 48 1 0 -1.365021 7.426684 2.390024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904261 0.000000 3 F 8.728023 5.419687 0.000000 4 O 4.649193 4.244145 4.789932 0.000000 5 N 5.471927 3.865850 5.515247 2.843622 0.000000 6 N 5.993815 5.175305 6.091938 3.092377 1.352356 7 N 7.660663 5.274283 5.430328 4.464536 2.190561 8 N 2.553174 5.243586 7.421349 2.764458 4.375666 9 N 9.348884 12.642795 13.125834 8.980088 10.105105 10 C 7.269133 5.813883 5.996470 4.048300 2.083785 11 C 6.607191 3.969837 5.092129 3.780325 1.344172 12 C 4.096451 3.020935 5.802467 2.419229 1.447668 13 C 4.035597 2.884022 4.879461 1.404478 2.488604 14 C 2.848918 2.997887 5.891297 2.441325 3.846266 15 C 3.717654 3.808961 5.631864 2.953920 5.045665 16 C 1.733252 4.215194 7.178980 2.944326 4.280031 17 C 1.718007 6.318660 9.539325 4.985353 5.939952 18 C 2.539607 6.326772 8.790618 4.078010 5.343166 19 C 8.191627 11.531728 12.232887 7.951156 9.114040 20 C 3.986077 7.607092 9.482247 4.744728 6.035762 21 C 4.704346 8.679890 10.820024 6.054487 7.004845 22 C 6.078661 9.902090 11.610634 6.935270 7.903269 23 C 6.760632 10.171865 11.195876 6.737031 7.951180 24 C 6.292503 9.279588 9.909230 5.591212 7.112245 25 C 4.975469 7.966987 8.981272 4.462837 6.105971 26 C 5.265244 2.373883 3.622788 2.358830 2.976149 27 C 6.429433 3.622419 2.346915 2.646313 3.596749 28 C 7.599797 4.074800 1.344896 4.030572 4.596016 29 C 7.843605 3.614761 2.351572 4.944235 5.068885 30 C 6.923877 2.342259 3.608209 4.795894 4.647026 31 C 5.600002 1.354614 4.065357 3.685083 3.637907 32 H 8.069767 6.888689 6.622018 4.774533 3.125378 33 H 6.765324 3.343616 4.897748 4.260579 2.133166 34 H 4.126983 4.781734 5.735782 0.974277 3.239024 35 H 2.848881 2.275499 6.230836 3.357464 4.114718 36 H 2.453878 7.229419 10.618184 6.047902 6.865221 37 H 4.432407 8.684019 11.343078 6.555829 7.251274 38 H 6.777374 10.756416 12.649723 7.952086 8.740937 39 H 7.114956 9.724710 9.753845 5.780217 7.444264 40 H 4.914918 7.361377 7.989384 3.627608 5.630349 41 H 6.571719 4.511206 2.587059 2.247760 3.718800 42 H 8.877771 4.500887 2.596546 5.987662 6.030784 43 H 7.363232 2.555114 4.506532 5.765321 5.380505 44 H 4.130742 2.333324 6.146523 3.360577 2.075344 45 H 3.542083 3.868039 6.737220 2.709328 2.045908 46 H 4.208209 4.652269 5.517301 2.616101 5.170225 47 H 3.467186 4.384496 6.609661 3.938512 5.954731 48 H 4.613211 3.474680 4.914551 3.348159 5.237534 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 4.473496 6.432238 0.000000 9 N 9.129117 11.227757 7.624219 0.000000 10 C 1.320057 1.359435 5.759948 9.917836 0.000000 11 C 2.203395 1.321526 5.650096 11.283914 2.088251 12 C 2.438260 3.602038 3.345532 9.962061 3.475051 13 C 3.300475 4.376046 2.955640 9.967168 4.273086 14 C 4.630521 5.868197 2.474327 10.036509 5.726814 15 C 5.748309 6.878747 3.182300 10.375179 6.761196 16 C 4.757241 6.436927 1.302955 8.884989 6.016116 17 C 6.084230 8.071922 2.305142 7.760337 7.402307 18 C 5.281338 7.385100 1.379653 6.862047 6.588439 19 C 8.206985 10.361500 6.481994 1.159859 9.080798 20 C 5.646040 7.873481 2.463311 5.387456 6.876980 21 C 6.531063 8.782038 3.726328 4.831248 7.724076 22 C 7.238376 9.493825 4.871016 3.508758 8.325709 23 C 7.162324 9.377913 5.079498 2.595295 8.155334 24 C 6.362750 8.530058 4.247505 3.509207 7.353514 25 C 5.553561 7.738880 2.868452 4.831976 6.673946 26 C 3.992862 4.275764 4.420634 11.308048 4.589520 27 C 4.332735 4.331756 5.187497 11.481703 4.664752 28 C 5.394468 4.861261 6.538554 12.796178 5.475541 29 C 6.088377 5.318616 7.208896 13.881246 6.153020 30 C 5.852349 5.269181 6.681979 13.747144 6.095916 31 C 4.873069 4.766334 5.351304 12.525826 5.362852 32 H 2.099297 2.151368 6.393986 9.638202 1.080838 33 H 3.231553 2.148765 6.124090 12.220162 3.147842 34 H 3.266730 5.016152 1.926207 8.129062 4.389625 35 H 5.106399 6.100927 3.316525 10.930648 6.141614 36 H 6.956020 8.969764 3.347925 7.718801 8.263235 37 H 6.896508 9.101639 4.065813 5.634934 8.114675 38 H 8.056833 10.296039 5.827835 3.491431 9.114185 39 H 6.623739 8.678260 4.887609 3.492186 7.492470 40 H 5.165704 7.236353 2.525456 5.645462 6.256631 41 H 4.125520 4.411552 4.937740 10.680679 4.472038 42 H 7.024404 6.025363 8.283598 14.883723 6.960673 43 H 6.651465 5.946466 7.440780 14.656916 6.869394 44 H 3.262693 3.968766 4.036868 10.874898 4.124935 45 H 2.522525 4.196099 2.737445 9.113233 3.756128 46 H 5.645186 6.910281 3.002155 9.651445 6.643217 47 H 6.656290 7.875452 3.486617 10.576476 7.732312 48 H 6.074528 6.860964 4.184804 11.331388 6.938677 11 12 13 14 15 11 C 0.000000 12 C 2.522684 0.000000 13 C 3.346091 1.553562 0.000000 14 C 4.760531 2.549250 1.563824 0.000000 15 C 5.839184 3.921321 2.560272 1.535516 0.000000 16 C 5.443050 2.968031 2.521219 1.506484 2.487507 17 C 7.220837 4.774924 4.810248 3.917152 4.683946 18 C 6.668395 4.355270 4.256244 3.668898 4.359676 19 C 10.330001 8.891640 8.888746 8.909295 9.277137 20 C 7.372486 5.318710 5.261185 4.931392 5.495123 21 C 8.340986 6.338556 6.491849 6.137540 6.787136 22 C 9.211779 7.410078 7.553850 7.333991 7.902580 23 C 9.215297 7.603453 7.587540 7.528052 7.942578 24 C 8.348331 6.779776 6.569588 6.589140 6.879267 25 C 7.384214 5.594646 5.322087 5.229785 5.568171 26 C 3.218278 2.512409 1.526217 2.538110 3.003553 27 C 3.605753 3.567726 2.533151 3.629309 3.682452 28 C 4.237342 4.702511 3.806446 4.779006 4.685089 29 C 4.539522 5.064396 4.351034 5.133834 5.126199 30 C 4.232311 4.383455 3.849088 4.427635 4.658836 31 C 3.575365 3.107920 2.563010 3.125100 3.625046 32 H 3.131904 4.461699 5.200840 6.636376 7.615703 33 H 1.080479 2.854886 3.539008 4.812946 5.838242 34 H 4.374997 2.655341 1.924541 2.488019 3.075802 35 H 4.872641 2.750020 2.166461 1.092114 2.154495 36 H 8.144783 5.732919 5.869266 4.953816 5.683852 37 H 8.579064 6.487870 6.781098 6.303497 7.067105 38 H 10.039370 8.262350 8.510210 8.263372 8.882987 39 H 8.601954 7.243011 6.914280 7.064369 7.216327 40 H 6.851894 5.129245 4.619224 4.608349 4.789497 41 H 3.912878 3.807810 2.725415 3.871235 3.833334 42 H 5.363019 6.108981 5.433887 6.185479 6.094046 43 H 4.887104 5.066559 4.698382 5.102203 5.371830 44 H 2.733627 1.090367 2.190367 2.807857 4.226807 45 H 3.309031 1.090312 2.180516 2.761919 4.198675 46 H 6.023604 4.220572 2.781860 2.169520 1.092031 47 H 6.795300 4.715355 3.510895 2.171515 1.092349 48 H 5.800423 4.242356 2.824824 2.173984 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226567 1.365992 0.000000 19 C 7.734861 6.613712 5.702192 0.000000 20 C 3.596575 2.537522 1.474677 4.227596 0.000000 21 C 4.716948 3.034827 2.503562 3.719603 1.400254 22 C 5.972919 4.411686 3.775474 2.453577 2.420884 23 C 6.316423 5.202751 4.266764 1.435436 2.792161 24 C 5.538454 4.939358 3.764790 2.453766 2.421011 25 C 4.155846 3.756622 2.486836 3.720088 1.399857 26 C 3.866659 6.243170 5.748629 10.258834 6.749666 27 C 4.882256 7.240978 6.555081 10.498360 7.364202 28 C 6.137927 8.534841 7.909115 11.834208 8.745721 29 C 6.585770 8.991462 8.551431 12.879741 9.539372 30 C 5.874211 8.214172 7.955413 12.694089 9.080005 31 C 4.527808 6.848348 6.598291 11.451355 7.747409 32 H 6.812281 8.021748 7.119448 8.896435 7.199436 33 H 5.697712 7.609031 7.193484 11.235037 8.049875 34 H 2.452990 4.195320 3.175561 7.071981 3.772389 35 H 2.120058 4.267329 4.329137 9.790005 5.699098 36 H 3.489707 1.079778 2.208789 6.611523 2.940105 37 H 4.822920 2.753645 2.729250 4.584768 2.161143 38 H 6.859522 5.077195 4.648626 2.675424 3.403676 39 H 6.179881 5.875685 4.633365 2.675724 3.403979 40 H 3.778630 4.022995 2.686492 4.593567 2.150937 41 H 4.904190 7.143586 6.283639 9.740441 6.905696 42 H 7.650953 10.059264 9.629268 13.898392 10.611269 43 H 6.517806 8.773247 8.654942 13.585858 9.854612 44 H 3.356256 5.095650 4.951226 9.787842 6.059470 45 H 2.579486 3.930950 3.509073 8.029838 4.423375 46 H 2.771761 4.805694 4.202343 8.590479 5.102824 47 H 2.697433 4.501031 4.416752 9.468600 5.611759 48 H 3.440352 5.716460 5.412494 10.249643 6.538483 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407636 1.399693 0.000000 24 C 2.789247 2.426719 1.399146 0.000000 25 C 2.414397 2.789163 2.407566 1.386120 0.000000 26 C 8.005946 9.042489 8.998135 7.904851 6.702704 27 C 8.679014 9.581249 9.337767 8.131991 7.056861 28 C 10.062213 10.964551 10.698283 9.472361 8.421644 29 C 10.818413 11.820441 11.681042 10.510575 9.378352 30 C 10.293869 11.396446 11.419637 10.343266 9.121410 31 C 8.937375 10.064390 10.147765 9.122027 7.867763 32 H 7.957702 8.391301 8.115511 7.366636 6.878369 33 H 9.046945 10.005302 10.067721 9.183066 8.135629 34 H 5.091772 5.978397 5.818331 4.709255 3.526896 35 H 6.793402 8.061474 8.385698 7.534656 6.162422 36 H 2.942735 4.262098 5.272492 5.281560 4.281327 37 H 1.084397 2.133401 3.385691 3.873408 3.401980 38 H 2.146846 1.083861 2.157590 3.408497 3.872999 39 H 3.873222 3.408608 2.157030 1.083982 2.147636 40 H 3.395693 3.872715 3.390742 2.142431 1.083568 41 H 8.239187 9.026489 8.651071 7.392558 6.419276 42 H 11.896413 12.887295 12.719889 11.529776 10.419481 43 H 11.021483 12.176236 12.282780 11.252739 9.998139 44 H 6.996767 8.149080 8.469430 7.717544 6.493410 45 H 5.341676 6.429073 6.724595 6.024239 4.851537 46 H 6.461572 7.448730 7.319101 6.159429 4.927944 47 H 6.817106 7.974706 8.117593 7.145093 5.828706 48 H 7.844125 8.946255 8.938062 7.824649 6.542579 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405797 1.385307 0.000000 29 C 2.825219 2.428898 1.384940 0.000000 30 C 2.443025 2.785962 2.380723 1.390394 0.000000 31 C 1.394887 2.378961 2.720499 2.394072 1.384315 32 H 5.559601 5.492433 6.269830 7.037292 7.090853 33 H 3.049902 3.543727 3.918524 3.899959 3.445987 34 H 3.196769 3.609140 4.993479 5.876980 5.634940 35 H 2.758451 4.040188 4.998726 5.055770 4.099519 36 H 7.296815 8.316168 9.604997 10.031250 9.209479 37 H 8.304631 9.118409 10.487232 11.129058 10.480186 38 H 10.013802 10.597371 11.981553 12.807318 12.337607 39 H 8.131884 8.174586 9.461901 10.592915 10.567231 40 H 5.898300 6.137674 7.480721 8.486316 8.320385 41 H 2.146040 1.081633 2.145986 3.402889 3.867488 42 H 3.908197 3.404875 2.147691 1.083160 2.162218 43 H 3.410134 3.868856 3.377255 2.162199 1.083386 44 H 2.752709 3.992922 4.928505 4.987807 4.059153 45 H 3.461350 4.469076 5.690016 6.121653 5.431035 46 H 3.332527 3.678662 4.770877 5.476251 5.248358 47 H 4.010176 4.743112 5.666811 5.989927 5.425412 48 H 2.668750 3.205965 3.956739 4.270927 3.875549 31 32 33 34 35 31 C 0.000000 32 H 6.399677 0.000000 33 H 2.983838 4.162730 0.000000 34 H 4.434783 5.025428 4.940008 0.000000 35 H 2.823865 7.125575 4.717791 3.490885 0.000000 36 H 7.846001 8.835884 8.537826 5.235558 5.212390 37 H 9.101526 8.415449 9.218520 5.622261 6.806317 38 H 10.990912 9.137762 10.836979 6.999110 8.928244 39 H 9.422467 7.414459 9.463286 4.995862 8.072126 40 H 7.124754 6.525394 7.563502 2.752375 5.623832 41 H 3.367022 5.154344 4.126760 3.169561 4.522690 42 H 3.386796 7.795703 4.661972 6.930393 6.063047 43 H 2.135611 7.883455 3.961767 6.556518 4.572213 44 H 2.821764 5.161007 2.696087 3.633692 2.562568 45 H 4.113904 4.605426 3.796664 2.539838 3.070335 46 H 4.259014 7.389906 6.180378 2.647863 3.061407 47 H 4.432586 8.586490 6.758153 3.889052 2.512428 48 H 3.076706 7.833205 5.640785 3.742803 2.474054 36 37 38 39 40 36 H 0.000000 37 H 2.336743 0.000000 38 H 4.727037 2.457376 0.000000 39 H 6.291912 4.957349 4.303492 0.000000 40 H 4.747486 4.298108 4.956558 2.472092 0.000000 41 H 8.219322 8.790085 10.064920 7.332665 5.455396 42 H 11.095169 12.212126 13.878679 11.571348 9.507740 43 H 9.719506 11.124107 13.085634 11.529096 9.238628 44 H 5.985732 7.000137 8.945251 8.242231 6.075906 45 H 4.836471 5.447376 7.241065 6.598768 4.561270 46 H 5.816542 6.899068 8.475671 6.380677 4.040600 47 H 5.392984 7.007519 8.908534 7.556098 5.157882 48 H 6.714271 8.125861 9.936763 8.085653 5.700136 41 42 43 44 45 41 H 0.000000 42 H 4.287883 0.000000 43 H 4.950467 2.518470 0.000000 44 H 4.475711 5.984766 4.538978 0.000000 45 H 4.538404 7.176824 6.087635 1.771954 0.000000 46 H 3.518339 6.436111 6.082744 4.762104 4.411341 47 H 4.912062 6.909359 6.005778 4.906783 4.853032 48 H 3.564009 5.172144 4.573705 4.424109 4.756255 46 47 48 46 H 0.000000 47 H 1.775958 0.000000 48 H 1.774643 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319069 0.0729737 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 3126.4763981204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4339417165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000163 0.000002 -0.000012 Rot= 1.000000 0.000000 0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3635. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3635. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3653 3593. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000002895 0.000003119 0.000000362 2 9 0.000000046 0.000000170 -0.000000084 3 9 -0.000003841 0.000000391 -0.000000528 4 8 -0.000003626 -0.000003850 0.000003527 5 7 0.000002904 -0.000005687 -0.000000765 6 7 0.000002009 0.000002275 0.000004033 7 7 -0.000004380 0.000000500 -0.000004208 8 7 0.000001009 0.000001319 0.000000190 9 7 0.000000450 -0.000003877 0.000000431 10 6 0.000001844 -0.000006565 -0.000000389 11 6 0.000005016 0.000002384 0.000001846 12 6 0.000005252 0.000001431 -0.000002617 13 6 0.000000921 0.000009003 0.000004021 14 6 -0.000003832 -0.000000342 -0.000000289 15 6 -0.000004713 0.000001741 -0.000000382 16 6 0.000001316 -0.000000159 0.000001724 17 6 -0.000000191 0.000002923 0.000001159 18 6 -0.000000179 0.000000331 -0.000003314 19 6 -0.000002827 -0.000002310 -0.000001846 20 6 -0.000002464 0.000002869 0.000002573 21 6 0.000002053 0.000001331 -0.000001786 22 6 0.000001248 -0.000004216 -0.000003026 23 6 0.000001787 0.000000268 -0.000002557 24 6 -0.000002336 0.000000259 0.000000147 25 6 0.000004420 -0.000004941 -0.000003199 26 6 0.000000424 0.000002166 -0.000003458 27 6 -0.000003614 -0.000001668 -0.000000684 28 6 0.000005782 -0.000004030 0.000002297 29 6 -0.000005087 0.000002857 -0.000002088 30 6 -0.000002103 0.000000347 0.000004682 31 6 0.000001752 0.000000688 0.000000557 32 1 0.000002539 -0.000002065 -0.000001409 33 1 0.000004427 0.000000467 0.000001048 34 1 0.000000725 0.000001266 -0.000002659 35 1 0.000000757 0.000000105 0.000001708 36 1 0.000001679 0.000000222 0.000002881 37 1 -0.000000002 -0.000000457 -0.000000270 38 1 0.000001436 -0.000001168 -0.000000027 39 1 -0.000001857 -0.000002649 -0.000000940 40 1 -0.000001967 -0.000000290 -0.000001178 41 1 -0.000000868 -0.000001230 0.000000193 42 1 -0.000000073 0.000001457 -0.000000509 43 1 0.000000019 0.000002638 0.000002498 44 1 -0.000000867 -0.000001152 -0.000000019 45 1 0.000001118 0.000000827 0.000001573 46 1 -0.000000623 0.000000640 -0.000000308 47 1 -0.000000923 0.000001539 -0.000000071 48 1 -0.000001668 0.000001124 0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009003 RMS 0.000002487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006304 RMS 0.000001669 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= 2.34D-09 DEPred=-4.01D-11 R=-5.84D+01 Trust test=-5.84D+01 RLast= 5.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00016 0.00219 0.00299 0.00328 Eigenvalues --- 0.00502 0.00579 0.00797 0.00911 0.01224 Eigenvalues --- 0.01330 0.01563 0.01591 0.01697 0.01763 Eigenvalues --- 0.01924 0.01959 0.02072 0.02084 0.02113 Eigenvalues --- 0.02153 0.02172 0.02206 0.02238 0.02272 Eigenvalues --- 0.02289 0.02319 0.02440 0.02535 0.02623 Eigenvalues --- 0.02697 0.02974 0.03395 0.03687 0.04054 Eigenvalues --- 0.04475 0.04644 0.04768 0.05134 0.05328 Eigenvalues --- 0.05573 0.05693 0.06135 0.06734 0.06850 Eigenvalues --- 0.07526 0.07936 0.08267 0.08805 0.09630 Eigenvalues --- 0.11519 0.11680 0.12922 0.13256 0.13679 Eigenvalues --- 0.14347 0.14501 0.15043 0.15320 0.15490 Eigenvalues --- 0.15527 0.15757 0.15824 0.16069 0.16108 Eigenvalues --- 0.16840 0.17233 0.17647 0.18582 0.18793 Eigenvalues --- 0.19903 0.20541 0.21469 0.22036 0.22113 Eigenvalues --- 0.22414 0.22471 0.22924 0.23198 0.23466 Eigenvalues --- 0.23959 0.24272 0.24830 0.25618 0.26264 Eigenvalues --- 0.26935 0.27740 0.28850 0.29573 0.29923 Eigenvalues --- 0.30223 0.31374 0.32171 0.32857 0.33976 Eigenvalues --- 0.34057 0.34318 0.34390 0.34886 0.35110 Eigenvalues --- 0.35206 0.35274 0.35422 0.35535 0.35551 Eigenvalues --- 0.35584 0.35657 0.35760 0.36139 0.36658 Eigenvalues --- 0.36992 0.37257 0.37989 0.38905 0.39641 Eigenvalues --- 0.40962 0.41950 0.42286 0.42956 0.43852 Eigenvalues --- 0.44494 0.44830 0.45806 0.46800 0.46963 Eigenvalues --- 0.47683 0.47954 0.48911 0.49560 0.50191 Eigenvalues --- 0.50481 0.51768 0.52747 0.54990 0.59753 Eigenvalues --- 0.60423 0.63157 1.24627 Eigenvalue 1 is 2.03D-09 Eigenvector: D62 D59 D35 D60 D56 1 -0.21868 -0.20603 -0.19315 -0.18887 -0.18722 D61 D63 D65 D57 D58 1 -0.18662 0.18546 0.18173 -0.17623 -0.17398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 164 163 162 161 160 RFO step: Lambda=-1.43857104D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01005 0.34661 0.20587 -0.00932 0.44679 Iteration 1 RMS(Cart)= 0.00011998 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 3.27537 0.00000 0.00001 0.00000 0.00001 3.27538 R2 3.24656 0.00000 0.00000 -0.00001 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 -0.00001 2.55984 R4 2.54149 0.00000 -0.00001 0.00000 -0.00001 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84112 0.00000 -0.00001 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73570 0.00000 0.00000 0.00000 -0.00001 2.73569 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49732 -0.00001 -0.00001 0.00000 -0.00001 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60717 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 -0.00001 2.04180 R18 2.93581 0.00000 -0.00002 0.00001 -0.00001 2.93580 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95520 0.00000 0.00002 0.00000 0.00002 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 -0.00001 0.00000 0.00000 2.84684 R25 2.06380 0.00000 -0.00001 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64610 0.00000 -0.00001 0.00000 -0.00001 2.64609 R34 2.64535 0.00000 0.00001 0.00000 0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00000 -0.00001 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 -0.00001 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 -0.00001 0.00000 -0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00001 0.00002 0.00000 0.00001 2.61717 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 -0.00001 0.00000 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 -0.00001 0.00000 -0.00001 1.56333 A2 1.86061 0.00000 0.00001 0.00000 0.00001 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 -0.00001 -0.00001 2.11299 A5 2.25551 0.00000 0.00001 0.00000 0.00001 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 -0.00001 -0.00001 -0.00001 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12276 0.00000 0.00000 0.00000 0.00001 2.12277 A11 2.15147 0.00000 -0.00001 0.00000 0.00000 2.15147 A12 1.92893 0.00000 0.00001 0.00000 0.00000 1.92893 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20987 0.00000 -0.00002 0.00000 -0.00002 2.20985 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90060 0.00000 0.00003 0.00000 0.00003 1.90063 A17 1.86031 0.00000 -0.00001 0.00000 -0.00002 1.86029 A18 1.93136 0.00000 -0.00002 0.00000 -0.00001 1.93134 A19 1.91787 0.00000 0.00001 0.00000 0.00000 1.91787 A20 1.89710 0.00000 -0.00001 0.00000 -0.00001 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92946 0.00000 -0.00001 0.00000 -0.00002 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91498 0.00000 0.00002 0.00000 0.00002 1.91501 A25 1.90808 0.00000 0.00001 0.00000 0.00001 1.90809 A26 1.92756 0.00000 -0.00002 0.00000 -0.00002 1.92754 A27 1.94414 0.00000 -0.00001 0.00000 -0.00001 1.94413 A28 1.92664 0.00000 -0.00002 -0.00001 -0.00003 1.92662 A29 1.88489 0.00000 0.00001 0.00000 0.00002 1.88490 A30 1.91482 0.00000 0.00002 0.00001 0.00002 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 -0.00001 0.00000 -0.00001 1.92285 A34 1.92529 0.00000 0.00002 0.00000 0.00001 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89669 0.00000 -0.00001 0.00000 -0.00001 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00001 0.00000 0.00001 1.98478 A40 2.14640 0.00000 0.00000 0.00000 -0.00001 2.14639 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10971 0.00000 0.00002 0.00000 0.00002 2.10973 A44 2.24731 0.00000 -0.00002 0.00000 -0.00002 2.24729 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20846 0.00000 -0.00002 0.00000 -0.00002 2.20844 A48 2.11338 -0.00001 -0.00002 0.00000 -0.00002 2.11336 A49 2.09041 0.00001 0.00002 0.00000 0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08793 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 -0.00001 0.00000 -0.00001 2.09600 A57 2.09188 -0.00001 -0.00004 -0.00001 -0.00004 2.09184 A58 2.09281 0.00001 0.00004 0.00000 0.00004 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08787 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 -0.00001 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10634 0.00000 -0.00001 0.00000 0.00000 2.10633 A64 2.08527 0.00000 -0.00001 0.00000 -0.00001 2.08527 A65 2.09156 0.00000 0.00001 0.00000 0.00001 2.09157 A66 2.09924 0.00000 0.00001 0.00000 0.00001 2.09924 A67 2.13977 0.00000 -0.00002 0.00000 -0.00002 2.13976 A68 2.04376 0.00000 0.00001 0.00000 0.00001 2.04377 A69 2.09304 0.00000 -0.00001 0.00000 -0.00001 2.09303 A70 2.08885 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10129 0.00000 0.00001 0.00000 0.00001 2.10130 A72 2.06889 0.00000 0.00001 0.00000 0.00001 2.06890 A73 2.07604 0.00000 -0.00001 0.00000 -0.00001 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 -0.00001 0.00000 -0.00001 2.10255 A77 2.11862 0.00000 0.00001 0.00000 0.00001 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11827 0.00000 0.00001 0.00000 0.00001 2.11828 A80 2.08328 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14155 0.00000 -0.00005 0.00001 -0.00004 3.14151 A85 3.14188 0.00000 0.00001 0.00001 0.00002 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12758 0.00000 0.00004 0.00000 0.00004 3.12762 D3 0.00807 0.00000 0.00000 -0.00001 -0.00001 0.00806 D4 -3.11311 0.00000 0.00002 0.00001 0.00003 -3.11308 D5 1.26450 0.00000 -0.00001 0.00000 -0.00001 1.26448 D6 -0.84892 0.00000 -0.00003 0.00000 -0.00003 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00511 0.00000 -0.00003 0.00001 -0.00002 0.00508 D9 3.08665 0.00000 0.00002 0.00000 0.00002 3.08667 D10 -0.00611 0.00000 0.00002 -0.00001 0.00001 -0.00610 D11 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14014 D12 -3.08129 0.00000 -0.00004 0.00000 -0.00004 -3.08132 D13 0.06785 0.00000 -0.00005 0.00001 -0.00004 0.06782 D14 -1.58246 0.00000 -0.00012 0.00000 -0.00012 -1.58258 D15 2.55911 0.00000 -0.00012 -0.00001 -0.00013 2.55898 D16 0.51540 0.00000 -0.00012 0.00000 -0.00012 0.51528 D17 1.48608 0.00000 -0.00006 -0.00001 -0.00007 1.48601 D18 -0.65554 0.00000 -0.00006 -0.00002 -0.00008 -0.65562 D19 -2.69924 0.00000 -0.00005 -0.00002 -0.00007 -2.69931 D20 -0.00265 0.00000 0.00003 0.00000 0.00003 -0.00262 D21 3.13198 0.00000 0.00001 0.00000 0.00001 3.13199 D22 -0.00084 0.00000 -0.00002 -0.00001 -0.00003 -0.00087 D23 -3.13534 0.00000 0.00000 -0.00001 -0.00001 -3.13535 D24 0.00412 0.00000 -0.00001 0.00001 0.00001 0.00413 D25 3.13782 0.00000 0.00001 0.00000 0.00001 3.13782 D26 -0.00854 0.00000 0.00001 0.00000 0.00001 -0.00853 D27 -3.13581 0.00000 -0.00003 0.00000 -0.00003 -3.13584 D28 0.01517 0.00000 -0.00001 0.00000 -0.00001 0.01515 D29 -3.13628 0.00000 -0.00002 -0.00001 -0.00003 -3.13631 D30 0.95282 0.00000 -0.00009 0.00001 -0.00008 0.95274 D31 3.07496 0.00000 -0.00009 0.00001 -0.00008 3.07488 D32 -1.09191 0.00000 -0.00010 0.00001 -0.00009 -1.09200 D33 3.07688 0.00000 -0.00006 0.00001 -0.00005 3.07684 D34 -1.08417 0.00000 -0.00006 0.00002 -0.00005 -1.08422 D35 1.03215 0.00000 -0.00007 0.00002 -0.00005 1.03210 D36 -1.11113 0.00000 -0.00008 0.00001 -0.00007 -1.11120 D37 1.01100 0.00000 -0.00008 0.00001 -0.00007 1.01093 D38 3.12732 0.00000 -0.00009 0.00001 -0.00008 3.12724 D39 -1.04233 0.00000 0.00000 -0.00001 -0.00001 -1.04233 D40 1.08946 0.00000 0.00001 -0.00001 0.00000 1.08946 D41 -3.13059 0.00000 0.00000 -0.00001 -0.00001 -3.13061 D42 3.12830 0.00000 0.00000 -0.00001 -0.00001 3.12829 D43 -1.02310 0.00000 0.00000 -0.00001 -0.00001 -1.02311 D44 1.04004 0.00000 0.00000 -0.00002 -0.00002 1.04002 D45 1.02375 0.00000 -0.00002 -0.00001 -0.00003 1.02372 D46 -3.12765 0.00000 -0.00001 -0.00001 -0.00002 -3.12767 D47 -1.06452 0.00000 -0.00002 -0.00001 -0.00003 -1.06455 D48 -0.02886 0.00000 0.00007 -0.00001 0.00006 -0.02880 D49 -3.13853 0.00000 0.00004 0.00000 0.00003 -3.13850 D50 2.04337 0.00000 0.00007 0.00000 0.00007 2.04344 D51 -1.06630 0.00000 0.00004 0.00000 0.00004 -1.06626 D52 -2.13114 0.00000 0.00010 0.00000 0.00009 -2.13105 D53 1.04237 0.00000 0.00006 0.00000 0.00006 1.04243 D54 1.00717 0.00000 -0.00012 0.00002 -0.00010 1.00707 D55 3.10362 0.00000 -0.00011 0.00002 -0.00009 3.10353 D56 -1.08907 0.00000 -0.00010 0.00002 -0.00008 -1.08915 D57 -1.13144 0.00000 -0.00010 0.00002 -0.00007 -1.13151 D58 0.96502 0.00000 -0.00009 0.00002 -0.00007 0.96495 D59 3.05551 0.00000 -0.00008 0.00002 -0.00006 3.05546 D60 3.08512 0.00000 -0.00011 0.00002 -0.00008 3.08504 D61 -1.10160 0.00000 -0.00010 0.00002 -0.00008 -1.10168 D62 0.98889 0.00000 -0.00009 0.00002 -0.00007 0.98882 D63 2.36973 0.00000 -0.00007 0.00000 -0.00006 2.36966 D64 -0.78750 0.00000 -0.00002 0.00000 -0.00002 -0.78752 D65 -1.76451 0.00000 -0.00008 0.00000 -0.00008 -1.76459 D66 1.36145 0.00000 -0.00003 -0.00001 -0.00004 1.36142 D67 0.30970 0.00000 -0.00007 0.00000 -0.00007 0.30963 D68 -2.84753 0.00000 -0.00002 0.00000 -0.00002 -2.84755 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13762 0.00000 0.00002 0.00002 0.00004 3.13765 D71 3.10446 0.00000 -0.00002 -0.00001 -0.00003 3.10443 D72 -0.02643 0.00000 -0.00001 0.00000 -0.00001 -0.02644 D73 2.83188 0.00000 0.00006 -0.00001 0.00005 2.83193 D74 -0.30745 0.00000 0.00001 -0.00002 -0.00001 -0.30745 D75 -0.32090 0.00000 0.00005 -0.00002 0.00003 -0.32087 D76 2.82296 0.00000 0.00000 -0.00003 -0.00003 2.82293 D77 3.13266 0.00000 -0.00007 -0.00001 -0.00008 3.13259 D78 -0.02751 0.00000 -0.00002 -0.00002 -0.00004 -0.02755 D79 -0.01118 0.00000 -0.00002 0.00001 -0.00002 -0.01120 D80 3.11183 0.00000 0.00002 0.00000 0.00002 3.11185 D81 -3.13628 0.00000 0.00005 0.00001 0.00006 -3.13622 D82 -0.00120 0.00000 0.00004 0.00000 0.00005 -0.00115 D83 0.00753 0.00000 0.00000 0.00000 0.00001 0.00754 D84 -3.14057 0.00000 0.00000 -0.00001 -0.00001 -3.14058 D85 0.00725 0.00000 0.00003 -0.00001 0.00002 0.00727 D86 3.13919 0.00000 0.00002 -0.00001 0.00001 3.13920 D87 -3.11601 0.00000 -0.00002 0.00000 -0.00002 -3.11603 D88 0.01592 0.00000 -0.00002 0.00000 -0.00002 0.01590 D89 3.13793 0.00000 0.00004 0.00000 0.00004 3.13797 D90 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D91 0.00598 0.00000 0.00004 0.00000 0.00004 0.00602 D92 -3.13155 0.00000 -0.00001 0.00000 -0.00001 -3.13155 D93 -3.14152 0.00000 -0.00006 0.00001 -0.00005 -3.14157 D94 0.00321 0.00000 -0.00003 0.00000 -0.00002 0.00318 D95 -0.00400 0.00000 -0.00001 0.00001 0.00000 -0.00400 D96 3.14073 0.00000 0.00002 0.00000 0.00003 3.14076 D97 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 D98 -3.13509 0.00000 0.00002 0.00000 0.00002 -3.13507 D99 3.13842 0.00000 -0.00002 -0.00001 -0.00003 3.13840 D100 0.00336 0.00000 -0.00001 0.00000 -0.00001 0.00335 D101 -3.10967 0.00000 0.00001 0.00001 0.00002 -3.10965 D102 0.02721 0.00000 0.00000 0.00001 0.00000 0.02722 D103 0.00172 0.00000 0.00004 0.00001 0.00005 0.00176 D104 3.13860 0.00000 0.00003 0.00001 0.00003 3.13863 D105 -0.02209 0.00000 -0.00004 0.00000 -0.00004 -0.02214 D106 3.10876 0.00000 -0.00003 -0.00001 -0.00004 3.10872 D107 -3.13272 0.00000 -0.00007 0.00000 -0.00007 -3.13280 D108 -0.00187 0.00000 -0.00006 0.00000 -0.00007 -0.00194 D109 3.13917 0.00000 -0.00001 0.00000 -0.00001 3.13916 D110 -0.00043 0.00000 0.00000 -0.00001 -0.00001 -0.00044 D111 0.00232 0.00000 0.00001 0.00000 0.00001 0.00233 D112 -3.13728 0.00000 0.00001 -0.00001 0.00001 -3.13727 D113 -3.14040 0.00000 -0.00002 0.00000 -0.00002 -3.14042 D114 0.00066 0.00000 -0.00003 0.00000 -0.00002 0.00063 D115 -0.00081 0.00000 -0.00002 0.00000 -0.00002 -0.00083 D116 3.14025 0.00000 -0.00003 0.00001 -0.00002 3.14023 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14037 0.00000 0.00001 0.00000 0.00001 -3.14036 D120 0.00011 0.00000 0.00001 0.00000 0.00000 0.00011 D121 3.13171 0.00000 0.00005 0.00000 0.00005 3.13176 D122 0.00067 0.00000 0.00004 0.00000 0.00004 0.00071 D123 -0.00879 0.00000 0.00006 0.00000 0.00006 -0.00873 D124 -3.13983 0.00000 0.00005 0.00000 0.00005 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000722 0.000006 NO RMS Displacement 0.000120 0.000004 NO Predicted change in Energy=-2.530362D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992893 7.927741 6.677300 2 9 0 -2.006962 10.812329 2.835611 3 9 0 2.412169 9.469350 0.000004 4 8 0 1.072983 8.393439 4.471318 5 7 0 1.117193 11.169801 5.084391 6 7 0 2.151802 10.906675 5.914584 7 7 0 2.699451 12.551087 4.462252 8 7 0 -0.511388 7.358187 6.486244 9 7 0 3.789798 4.281736 11.978500 10 6 0 3.071460 11.759528 5.502982 11 6 0 1.463864 12.145476 4.227258 12 6 0 -0.104904 10.396174 5.145335 13 6 0 -0.064481 9.169033 4.193479 14 6 0 -1.365204 8.319471 4.372196 15 6 0 -1.373779 7.104272 3.433565 16 6 0 -1.499392 7.859335 5.800396 17 6 0 -2.209251 7.235700 8.040578 18 6 0 -0.890943 7.007113 7.765351 19 6 0 2.997845 4.744118 11.268368 20 6 0 0.109685 6.428952 8.681398 21 6 0 -0.108350 6.398476 10.064233 22 6 0 0.832869 5.843600 10.916351 23 6 0 2.017506 5.316075 10.389576 24 6 0 2.251228 5.348765 9.010480 25 6 0 1.300550 5.902481 8.167310 26 6 0 0.062504 9.652365 2.751397 27 6 0 1.188047 9.325412 1.997213 28 6 0 1.313362 9.799609 0.701639 29 6 0 0.353067 10.600186 0.105830 30 6 0 -0.775492 10.932518 0.846848 31 6 0 -0.899200 10.457716 2.141288 32 1 0 4.042578 11.816891 5.973992 33 1 0 0.794295 12.524881 3.468866 34 1 0 0.904584 7.946457 5.320471 35 1 0 -2.219797 8.957070 4.135879 36 1 0 -2.757766 7.022086 8.945798 37 1 0 -1.011483 6.825662 10.485875 38 1 0 0.658317 5.825484 11.985912 39 1 0 3.169898 4.940194 8.605351 40 1 0 1.475330 5.924099 7.098148 41 1 0 1.961336 8.705380 2.430247 42 1 0 0.485592 10.953695 -0.909407 43 1 0 -1.558802 11.555786 0.432498 44 1 0 -0.946268 11.045162 4.900751 45 1 0 -0.210254 10.061486 6.177649 46 1 0 -0.494628 6.482326 3.614707 47 1 0 -2.270407 6.502945 3.599957 48 1 0 -1.365033 7.426682 2.389990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904231 0.000000 3 F 8.727974 5.419684 0.000000 4 O 4.649147 4.244128 4.789954 0.000000 5 N 5.471848 3.865895 5.515386 2.843589 0.000000 6 N 5.993636 5.175354 6.092285 3.092446 1.352358 7 N 7.660584 5.274426 5.430588 4.464473 2.190558 8 N 2.553186 5.243563 7.421287 2.764399 4.375599 9 N 9.348848 12.642922 13.126064 8.980254 10.105296 10 C 7.268975 5.813986 5.996861 4.048308 2.083784 11 C 6.607169 3.969962 5.092210 3.780229 1.344172 12 C 4.096408 3.020899 5.802506 2.419227 1.447665 13 C 4.035563 2.884000 4.879469 1.404480 2.488604 14 C 2.848917 2.997880 5.891250 2.441321 3.846284 15 C 3.717721 3.808957 5.631726 2.953900 5.045661 16 C 1.733258 4.215180 7.178928 2.944287 4.279997 17 C 1.718006 6.318614 9.539263 4.985282 5.939817 18 C 2.539606 6.326729 8.790550 4.077935 5.343045 19 C 8.191599 11.531811 12.233023 7.951259 9.114156 20 C 3.986071 7.607063 9.482196 4.744673 6.035660 21 C 4.704312 8.679850 10.819981 6.054430 7.004737 22 C 6.078623 9.902084 11.610636 6.935256 7.903229 23 C 6.760613 10.171899 11.195921 6.737067 7.951206 24 C 6.292507 9.279640 9.909278 5.591269 7.112291 25 C 4.975486 7.967010 8.981266 4.462848 6.105954 26 C 5.265216 2.373878 3.622786 2.358833 2.976213 27 C 6.429382 3.622418 2.346920 2.646320 3.596868 28 C 7.599753 4.074799 1.344893 4.030580 4.596131 29 C 7.843572 3.614753 2.351572 4.944239 5.068966 30 C 6.923851 2.342251 3.608211 4.795890 4.647077 31 C 5.599976 1.354611 4.065357 3.685076 3.637961 32 H 8.069571 6.888797 6.622516 4.774573 3.125379 33 H 6.765393 3.343784 4.897631 4.260445 2.133172 34 H 4.126943 4.781720 5.735798 0.974275 3.238963 35 H 2.848862 2.275518 6.230811 3.357469 4.114773 36 H 2.453890 7.229386 10.618124 6.047827 6.865079 37 H 4.432359 8.683952 11.343014 6.555746 7.251127 38 H 6.777328 10.756409 12.649733 7.952073 8.740898 39 H 7.114971 9.724801 9.753943 5.780328 7.444379 40 H 4.914947 7.361410 7.989375 3.627638 5.630353 41 H 6.571649 4.511202 2.587079 2.247766 3.718929 42 H 8.877747 4.500886 2.596538 5.987667 6.030857 43 H 7.363211 2.555098 4.506537 5.765310 5.380524 44 H 4.130752 2.333256 6.146511 3.360568 2.075363 45 H 3.541977 3.867963 6.737285 2.709361 2.045896 46 H 4.208328 4.652210 5.517051 2.616016 5.170141 47 H 3.467285 4.384566 6.609519 3.938464 5.954740 48 H 4.613243 3.474658 4.914446 3.348203 5.237574 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 4.473382 6.432125 0.000000 9 N 9.129290 11.227867 7.624279 0.000000 10 C 1.320055 1.359439 5.759810 9.917949 0.000000 11 C 2.203396 1.321521 5.650024 11.284065 2.088251 12 C 2.438253 3.602035 3.345539 9.962289 3.475045 13 C 3.300532 4.376054 2.955614 9.967331 4.273124 14 C 4.630542 5.868228 2.474321 10.036594 5.726837 15 C 5.748343 6.878749 3.182301 10.375218 6.761217 16 C 4.757157 6.436882 1.302954 8.885028 6.016033 17 C 6.083971 8.071748 2.305146 7.760265 7.402049 18 C 5.281119 7.384919 1.379648 6.862044 6.588202 19 C 8.207064 10.361516 6.482036 1.159860 9.080807 20 C 5.645840 7.873285 2.463313 5.387453 6.876735 21 C 6.530830 8.781831 3.726324 4.831208 7.723800 22 C 7.238232 9.493677 4.871022 3.508704 8.325507 23 C 7.162290 9.377826 5.079521 2.595295 8.155226 24 C 6.362769 8.529989 4.247540 3.509258 7.353448 25 C 5.553501 7.738756 2.868481 4.832012 6.673812 26 C 3.993021 4.275875 4.420598 11.308218 4.589682 27 C 4.333014 4.331944 5.187432 11.481893 4.665039 28 C 5.394753 4.861490 6.538494 12.796376 5.475864 29 C 6.088596 5.318830 7.208850 13.881434 6.153291 30 C 5.852492 5.269359 6.681943 13.747306 6.096111 31 C 4.873185 4.766483 5.351272 12.525980 5.363007 32 H 2.099299 2.151370 6.393829 9.638287 1.080838 33 H 3.231555 2.148749 6.124059 12.220325 3.147836 34 H 3.266713 5.016044 1.926153 8.129206 4.389553 35 H 5.106430 6.101023 3.316519 10.930722 6.141673 36 H 6.955728 8.969573 3.347922 7.718639 8.262942 37 H 6.896213 9.101404 4.065800 5.634872 8.114350 38 H 8.056676 10.295893 5.827842 3.491331 9.113974 39 H 6.623870 8.678265 4.887656 3.492273 7.492510 40 H 5.165705 7.236255 2.525487 5.645525 6.256550 41 H 4.125843 4.411725 4.937652 10.680873 4.472348 42 H 7.024622 6.025576 8.283556 14.883917 6.960950 43 H 6.651556 5.946618 7.440749 14.657063 6.869545 44 H 3.262679 3.968798 4.036916 10.875145 4.124942 45 H 2.522470 4.196079 2.737469 9.113496 3.756084 46 H 5.645165 6.910161 3.002189 9.651525 6.643149 47 H 6.656296 7.875473 3.486580 10.576381 7.732317 48 H 6.074639 6.861037 4.184817 11.331482 6.938786 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346071 1.553556 0.000000 14 C 4.760561 2.549273 1.563833 0.000000 15 C 5.839169 3.921329 2.560267 1.535516 0.000000 16 C 5.443037 2.968039 2.521202 1.506482 2.487527 17 C 7.220740 4.774862 4.810196 3.917143 4.684000 18 C 6.668282 4.355235 4.256196 3.668884 4.359695 19 C 10.330073 8.891812 8.888856 8.909351 9.277153 20 C 7.372368 5.318707 5.261159 4.931387 5.495132 21 C 8.340872 6.338546 6.491815 6.137523 6.787136 22 C 9.211719 7.410127 7.553857 7.333992 7.902574 23 C 9.215281 7.603558 7.587593 7.528079 7.942579 24 C 8.348319 6.779900 6.569662 6.589185 6.879278 25 C 7.384150 5.594722 5.322124 5.229816 5.568185 26 C 3.218319 2.512413 1.526217 2.538099 3.003504 27 C 3.605820 3.567762 2.533154 3.629263 3.682326 28 C 4.237420 4.702531 3.806445 4.778965 4.684974 29 C 4.539599 5.064382 4.351025 5.133808 5.126132 30 C 4.232393 4.383416 3.849072 4.427623 4.658810 31 C 3.575454 3.107891 2.562996 3.125092 3.625023 32 H 3.131903 4.461695 5.200896 6.636400 7.615739 33 H 1.080476 2.854908 3.538965 4.812994 5.838218 34 H 4.374890 2.655344 1.924549 2.488032 3.075814 35 H 4.872745 2.750053 2.166479 1.092112 2.154496 36 H 8.144685 5.732858 5.869216 4.953814 5.683915 37 H 8.578931 6.487820 6.781036 6.303464 7.067104 38 H 10.039318 8.262397 8.510215 8.263370 8.882981 39 H 8.601996 7.243188 6.914399 7.064437 7.216344 40 H 6.851837 5.129334 4.619276 4.608389 4.789509 41 H 3.912925 3.807865 2.725418 3.871171 3.833170 42 H 5.363086 6.108962 5.433880 6.185460 6.093991 43 H 4.887172 5.066493 4.698357 5.102199 5.371835 44 H 2.733683 1.090367 2.190352 2.807894 4.226820 45 H 3.309034 1.090315 2.180516 2.761917 4.198678 46 H 6.023468 4.220534 2.781797 2.169514 1.092033 47 H 6.795325 4.715382 3.510898 2.171523 1.092348 48 H 5.800450 4.242373 2.824853 2.173985 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431304 0.000000 18 C 2.226553 1.365993 0.000000 19 C 7.734885 6.613656 5.702188 0.000000 20 C 3.596568 2.537510 1.474676 4.227593 0.000000 21 C 4.716929 3.034782 2.503548 3.719582 1.400251 22 C 5.972908 4.411633 3.775460 2.453547 2.420878 23 C 6.316433 5.202713 4.266761 1.435435 2.792158 24 C 5.538480 4.939342 3.764798 2.453791 2.421013 25 C 4.155868 3.756626 2.486851 3.720104 1.399864 26 C 3.866636 6.243123 5.748578 10.258943 6.749632 27 C 4.882204 7.240911 6.555007 10.498473 7.364148 28 C 6.137880 8.534779 7.909046 11.834324 8.745668 29 C 6.585738 8.991411 8.551373 12.879854 9.539329 30 C 5.874191 8.214127 7.955363 12.694189 9.079967 31 C 4.527790 6.848303 6.598243 11.451452 7.747375 32 H 6.812182 8.021437 7.119168 8.896403 7.199138 33 H 5.697750 7.609026 7.193439 11.235129 8.049815 34 H 2.452962 4.195250 3.175488 7.072071 3.772335 35 H 2.120052 4.267306 4.329116 9.790053 5.699088 36 H 3.489705 1.079779 2.208779 6.611394 2.940066 37 H 4.822888 2.753589 2.729232 4.584739 2.161142 38 H 6.859509 5.077136 4.648612 2.675372 3.403672 39 H 6.179922 5.875675 4.633378 2.675763 3.403981 40 H 3.778660 4.023009 2.686508 4.593598 2.150939 41 H 4.904115 7.143499 6.283546 9.740551 6.905623 42 H 7.650927 10.059220 9.629215 13.898506 10.611228 43 H 6.517791 8.773204 8.654894 13.585946 9.854574 44 H 3.356307 5.095649 4.951245 9.788040 6.059515 45 H 2.579470 3.930848 3.509035 8.030051 4.423395 46 H 2.771812 4.805813 4.202417 8.590534 5.102881 47 H 2.697442 4.501087 4.416742 9.468499 5.611716 48 H 3.440364 5.716496 5.412513 10.249705 6.538506 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407635 1.399692 0.000000 24 C 2.789247 2.426715 1.399142 0.000000 25 C 2.414401 2.789161 2.407564 1.386119 0.000000 26 C 8.005908 9.042490 8.998179 7.904910 6.702724 27 C 8.678964 9.581242 9.337802 8.132035 7.056855 28 C 10.062163 10.964544 10.698318 9.472404 8.421639 29 C 10.818367 11.820435 11.681079 10.510625 9.378359 30 C 10.293823 11.396438 11.419672 10.343317 9.121424 31 C 8.937334 10.064386 10.147803 9.122082 7.867783 32 H 7.957355 8.391028 8.115350 7.366535 6.878198 33 H 9.046904 10.005300 10.067738 9.183070 8.135592 34 H 5.091715 5.978380 5.818361 4.709312 3.526914 35 H 6.793378 8.061468 8.385720 7.534697 6.162450 36 H 2.942650 4.261991 5.272399 5.281496 4.281295 37 H 1.084398 2.133399 3.385691 3.873409 3.401986 38 H 2.146846 1.083863 2.157588 3.408493 3.872999 39 H 3.873221 3.408602 2.157024 1.083981 2.147636 40 H 3.395694 3.872713 3.390744 2.142438 1.083569 41 H 8.239124 9.026472 8.651096 7.392589 6.419251 42 H 11.896368 12.887290 12.719927 11.529826 10.419488 43 H 11.021433 12.176220 12.282808 11.252787 9.998153 44 H 6.996810 8.149173 8.469569 7.717693 6.493518 45 H 5.341682 6.429150 6.724743 6.024414 4.851660 46 H 6.461628 7.448774 7.319140 6.159469 4.927990 47 H 6.817057 7.974627 8.117499 7.145003 5.828637 48 H 7.844135 8.946270 8.938098 7.824703 6.542625 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825211 2.428903 1.384948 0.000000 30 C 2.443017 2.785968 2.380731 1.390395 0.000000 31 C 1.394883 2.378964 2.720501 2.394067 1.384310 32 H 5.559792 5.492776 6.270227 7.037627 7.091088 33 H 3.049857 3.543643 3.918429 3.899891 3.445988 34 H 3.196774 3.609143 4.993484 5.876983 5.634937 35 H 2.758464 4.040170 4.998709 5.055765 4.099529 36 H 7.296773 8.316104 9.604940 10.031207 9.209444 37 H 8.304568 9.118337 10.487160 11.128987 10.480114 38 H 10.013805 10.597369 11.981551 12.807315 12.337599 39 H 8.131989 8.174678 9.461993 10.593013 10.567328 40 H 5.898329 6.137670 7.480717 8.486329 8.320409 41 H 2.146038 1.081635 2.145994 3.402901 3.867495 42 H 3.908190 3.404878 2.147694 1.083162 2.162225 43 H 3.410123 3.868861 3.377266 2.162204 1.083386 44 H 2.752677 3.992916 4.928476 4.987739 4.059061 45 H 3.461355 4.469127 5.690049 6.121643 5.430987 46 H 3.332393 3.678426 4.770656 5.476091 5.248250 47 H 4.010159 4.742997 5.666714 5.989902 5.425449 48 H 2.668734 3.205880 3.956654 4.270876 3.875529 31 32 33 34 35 31 C 0.000000 32 H 6.399855 0.000000 33 H 2.983883 4.162721 0.000000 34 H 4.434779 5.025371 4.939895 0.000000 35 H 2.823882 7.125628 4.717938 3.490896 0.000000 36 H 7.845965 8.835522 8.537837 5.235481 5.212378 37 H 9.101459 8.415045 9.218478 5.622179 6.806274 38 H 10.990908 9.137470 10.836996 6.999091 8.928235 39 H 9.422565 7.414485 9.463321 4.995969 8.072193 40 H 7.124783 6.525296 7.563452 2.752420 5.623870 41 H 3.367023 5.154726 4.126657 3.169556 4.522655 42 H 3.386796 7.796053 4.661888 6.930398 6.063049 43 H 2.135602 7.883641 3.961786 6.556509 4.572228 44 H 2.821692 5.161008 2.696187 3.633702 2.562622 45 H 4.113861 4.605378 3.796700 2.539875 3.070313 46 H 4.258916 7.389861 6.180215 2.647850 3.061402 47 H 4.432623 8.586493 6.758203 3.889019 2.512470 48 H 3.076690 7.833343 5.640771 3.742866 2.474033 36 37 38 39 40 36 H 0.000000 37 H 2.336648 0.000000 38 H 4.726920 2.457376 0.000000 39 H 6.291850 4.957349 4.303484 0.000000 40 H 4.747471 4.298109 4.956559 2.472103 0.000000 41 H 8.219234 8.790003 10.064910 7.332747 5.455367 42 H 11.095134 12.212058 13.878676 11.571445 9.507753 43 H 9.719476 11.124029 13.085616 11.529189 9.238655 44 H 5.985738 7.000146 8.945347 8.242422 6.076016 45 H 4.836364 5.447324 7.241136 6.599000 4.561412 46 H 5.816671 6.899128 8.475719 6.380710 4.040633 47 H 5.393055 7.007489 8.908458 7.555997 5.157804 48 H 6.714314 8.125858 9.936775 8.085725 5.700190 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475727 5.984691 4.538857 0.000000 45 H 4.538485 7.176810 6.087550 1.771949 0.000000 46 H 3.518050 6.435960 6.082673 4.762075 4.411340 47 H 4.911883 6.909348 6.005862 4.906847 4.853034 48 H 3.563906 5.172104 4.573710 4.424102 4.756265 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319096 0.0729727 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765158407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4340595576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000144 0.000004 0.000001 Rot= 1.000000 0.000000 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3673 3583. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3671 3559. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000877 0.000002702 -0.000000109 2 9 -0.000000953 0.000002339 0.000002022 3 9 -0.000002205 -0.000000389 -0.000000597 4 8 -0.000001067 0.000000778 -0.000000207 5 7 0.000001229 -0.000003970 0.000000240 6 7 0.000002295 -0.000001087 -0.000000089 7 7 0.000002776 -0.000002179 -0.000002152 8 7 -0.000001758 0.000000769 0.000001275 9 7 0.000000780 -0.000003301 -0.000000916 10 6 0.000001345 -0.000000815 -0.000000528 11 6 0.000003076 0.000001765 0.000001898 12 6 -0.000000071 -0.000001198 0.000000951 13 6 0.000001696 0.000001829 0.000000343 14 6 -0.000000447 0.000001651 0.000001748 15 6 -0.000002165 0.000001182 0.000000340 16 6 -0.000002413 0.000001103 -0.000001722 17 6 0.000000663 0.000000238 0.000001462 18 6 0.000001033 -0.000000580 0.000001118 19 6 -0.000000342 -0.000002935 -0.000002921 20 6 -0.000000450 -0.000000752 0.000000154 21 6 0.000000750 0.000000529 -0.000000666 22 6 0.000001700 -0.000001928 -0.000000238 23 6 -0.000001787 -0.000001116 0.000001988 24 6 0.000000516 -0.000001408 -0.000001686 25 6 -0.000001833 -0.000001209 -0.000001984 26 6 0.000000767 -0.000000164 -0.000000131 27 6 -0.000001432 0.000000700 -0.000000807 28 6 -0.000000830 -0.000000472 0.000000201 29 6 -0.000000632 0.000000642 -0.000000076 30 6 -0.000000347 0.000001540 0.000000030 31 6 0.000001730 0.000000740 0.000000798 32 1 0.000002091 -0.000002294 -0.000001134 33 1 0.000001514 0.000000054 0.000000020 34 1 -0.000000850 0.000000259 -0.000001181 35 1 0.000000326 0.000001692 0.000000969 36 1 0.000000516 0.000001638 0.000001681 37 1 0.000000711 0.000000020 -0.000000287 38 1 0.000001181 -0.000001234 -0.000001161 39 1 -0.000000961 -0.000002132 -0.000001550 40 1 -0.000001157 -0.000000582 -0.000000689 41 1 -0.000001141 -0.000000262 -0.000000548 42 1 -0.000001042 0.000000963 0.000000627 43 1 -0.000000225 0.000001937 0.000001058 44 1 0.000001160 0.000000713 0.000000354 45 1 0.000001333 0.000000640 -0.000000071 46 1 -0.000001862 0.000000531 -0.000000082 47 1 -0.000001978 0.000001647 0.000000600 48 1 -0.000002117 0.000001403 0.000001654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003970 RMS 0.000001377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001920 RMS 0.000000572 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= -2.10D-09 DEPred=-2.53D-09 R= 8.31D-01 Trust test= 8.31D-01 RLast= 5.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00075 0.00265 0.00337 0.00403 Eigenvalues --- 0.00544 0.00802 0.00948 0.00979 0.01075 Eigenvalues --- 0.01511 0.01551 0.01724 0.01731 0.01902 Eigenvalues --- 0.01942 0.02057 0.02100 0.02103 0.02123 Eigenvalues --- 0.02172 0.02186 0.02231 0.02256 0.02269 Eigenvalues --- 0.02348 0.02397 0.02525 0.02594 0.02665 Eigenvalues --- 0.02726 0.03055 0.03412 0.03738 0.04438 Eigenvalues --- 0.04575 0.04918 0.05047 0.05377 0.05511 Eigenvalues --- 0.05614 0.05666 0.05702 0.06572 0.06847 Eigenvalues --- 0.07686 0.07958 0.08302 0.08832 0.10265 Eigenvalues --- 0.10935 0.11997 0.12982 0.13532 0.14102 Eigenvalues --- 0.14661 0.14862 0.15000 0.15221 0.15592 Eigenvalues --- 0.15670 0.15801 0.15867 0.16016 0.16644 Eigenvalues --- 0.16977 0.17277 0.17872 0.18943 0.19577 Eigenvalues --- 0.20230 0.20954 0.21275 0.21873 0.22181 Eigenvalues --- 0.22556 0.22774 0.22964 0.23392 0.23648 Eigenvalues --- 0.24475 0.24709 0.25263 0.25850 0.26490 Eigenvalues --- 0.27758 0.28552 0.29146 0.29763 0.31174 Eigenvalues --- 0.31282 0.31559 0.32449 0.33541 0.34050 Eigenvalues --- 0.34331 0.34400 0.34676 0.34831 0.35078 Eigenvalues --- 0.35215 0.35319 0.35505 0.35525 0.35555 Eigenvalues --- 0.35616 0.35874 0.35928 0.36387 0.36972 Eigenvalues --- 0.37169 0.37278 0.38951 0.39287 0.39376 Eigenvalues --- 0.41591 0.41905 0.43069 0.43565 0.43777 Eigenvalues --- 0.44752 0.45375 0.46011 0.46772 0.47312 Eigenvalues --- 0.47865 0.48479 0.48546 0.49588 0.50529 Eigenvalues --- 0.50919 0.51878 0.52139 0.54098 0.59756 Eigenvalues --- 0.60369 0.64410 1.25742 Eigenvalue 1 is 1.03D-08 Eigenvector: D73 D74 D18 D14 D30 1 0.18014 0.16086 0.16012 -0.15982 0.15940 D86 A85 D19 D13 D75 1 -0.15338 0.15211 0.14752 -0.14636 0.14548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 165 164 163 162 161 RFO step: Lambda=-1.54514514D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.17620 0.02395 0.50765 0.20721 0.08499 Iteration 1 RMS(Cart)= 0.00018143 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 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00000 -0.00001 0.00000 3.24656 R3 2.55984 0.00000 0.00000 0.00000 0.00000 2.55984 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 -0.00003 -0.00004 2.65405 R6 1.84111 0.00000 0.00000 -0.00002 -0.00002 1.84109 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00001 2.54012 R9 2.73569 0.00000 0.00000 -0.00003 -0.00002 2.73567 R10 2.49454 0.00000 0.00000 -0.00002 -0.00002 2.49453 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49731 0.00000 0.00000 -0.00001 -0.00001 2.49730 R13 2.46223 0.00000 0.00000 -0.00002 -0.00002 2.46220 R14 2.60716 0.00000 0.00000 -0.00008 -0.00008 2.60708 R15 2.19182 0.00000 0.00000 -0.00001 -0.00001 2.19181 R16 2.04249 0.00000 0.00000 -0.00001 -0.00001 2.04248 R17 2.04180 0.00000 0.00000 0.00001 0.00001 2.04182 R18 2.93580 0.00000 -0.00001 -0.00004 -0.00005 2.93575 R19 2.06050 0.00000 0.00000 -0.00002 -0.00002 2.06047 R20 2.06040 0.00000 0.00000 -0.00001 -0.00001 2.06039 R21 2.95522 0.00000 0.00000 0.00009 0.00009 2.95531 R22 2.88413 0.00000 0.00000 0.00003 0.00003 2.88416 R23 2.90170 0.00000 0.00000 0.00004 0.00004 2.90174 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84682 R25 2.06379 0.00000 0.00000 0.00003 0.00003 2.06382 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06363 R27 2.06424 0.00000 0.00000 0.00002 0.00002 2.06426 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00003 0.00003 2.58138 R30 2.04049 0.00000 0.00000 0.00001 0.00001 2.04049 R31 2.78673 0.00000 0.00000 -0.00001 -0.00001 2.78673 R32 2.71258 0.00000 0.00000 -0.00004 -0.00004 2.71254 R33 2.64609 0.00000 0.00000 0.00002 0.00002 2.64611 R34 2.64536 0.00000 0.00000 0.00002 0.00002 2.64537 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 -0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 -0.00002 -0.00002 2.64398 R40 2.61938 0.00000 0.00000 -0.00002 -0.00002 2.61936 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R42 2.04765 0.00000 0.00000 -0.00001 -0.00002 2.04763 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 -0.00002 -0.00002 2.61783 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04399 R47 2.61717 0.00000 0.00000 0.00002 0.00002 2.61719 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 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 -0.00001 -0.00001 1.56332 A2 1.86062 0.00000 0.00000 -0.00005 -0.00006 1.86057 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11299 0.00000 0.00001 -0.00003 -0.00003 2.11296 A5 2.25552 0.00000 0.00000 0.00003 0.00003 2.25555 A6 1.78838 0.00000 0.00000 -0.00002 -0.00002 1.78836 A7 1.78572 0.00000 0.00000 -0.00002 -0.00003 1.78569 A8 1.95766 0.00000 0.00001 0.00000 0.00001 1.95767 A9 2.00893 0.00000 0.00000 0.00003 0.00003 2.00896 A10 2.12277 0.00000 0.00000 0.00001 0.00001 2.12278 A11 2.15147 0.00000 0.00000 -0.00004 -0.00005 2.15142 A12 1.92893 0.00000 0.00000 0.00001 0.00001 1.92894 A13 2.14437 0.00000 0.00000 -0.00002 -0.00002 2.14435 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20987 A15 1.95450 0.00000 -0.00001 -0.00001 -0.00002 1.95448 A16 1.90063 0.00000 0.00000 -0.00007 -0.00007 1.90056 A17 1.86029 0.00000 0.00000 0.00005 0.00006 1.86035 A18 1.93134 0.00000 0.00000 -0.00007 -0.00007 1.93128 A19 1.91787 0.00000 0.00000 0.00009 0.00009 1.91796 A20 1.89708 0.00000 0.00000 0.00002 0.00002 1.89710 A21 1.91354 0.00000 0.00000 0.00002 0.00002 1.91356 A22 1.92945 0.00000 0.00000 -0.00005 -0.00005 1.92940 A23 1.86964 0.00000 0.00000 0.00005 0.00005 1.86970 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00001 0.00001 1.90811 A26 1.92754 0.00000 0.00000 -0.00004 -0.00004 1.92750 A27 1.94413 0.00000 0.00000 -0.00002 -0.00002 1.94410 A28 1.92662 0.00000 0.00000 0.00001 0.00002 1.92664 A29 1.88490 0.00000 0.00000 0.00002 0.00002 1.88492 A30 1.91484 0.00000 0.00000 0.00000 -0.00001 1.91483 A31 1.90222 0.00000 0.00000 -0.00004 -0.00004 1.90218 A32 1.88995 0.00000 0.00000 0.00004 0.00004 1.88998 A33 1.92285 0.00000 0.00000 0.00004 0.00004 1.92289 A34 1.92530 0.00000 0.00000 -0.00002 -0.00002 1.92528 A35 1.92877 0.00000 0.00000 -0.00001 -0.00001 1.92876 A36 1.89866 0.00000 0.00000 -0.00001 -0.00001 1.89866 A37 1.89668 0.00000 0.00000 0.00001 0.00001 1.89669 A38 1.89083 0.00000 0.00000 -0.00001 -0.00001 1.89081 A39 1.98478 0.00000 0.00000 0.00001 0.00000 1.98478 A40 2.14639 0.00000 0.00001 -0.00002 -0.00001 2.14638 A41 2.15192 0.00000 0.00000 0.00001 0.00001 2.15193 A42 1.92595 0.00000 0.00000 -0.00002 -0.00002 1.92593 A43 2.10973 0.00000 0.00000 -0.00004 -0.00004 2.10969 A44 2.24729 0.00000 0.00000 0.00006 0.00006 2.24735 A45 1.99295 0.00000 0.00000 0.00002 0.00001 1.99296 A46 2.08175 0.00000 0.00000 0.00003 0.00003 2.08178 A47 2.20844 0.00000 0.00000 -0.00005 -0.00005 2.20839 A48 2.11336 0.00000 0.00000 0.00005 0.00005 2.11342 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09041 A50 2.07939 0.00000 0.00000 -0.00004 -0.00004 2.07935 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00004 0.00003 2.10033 A53 2.07644 0.00000 0.00000 -0.00004 -0.00004 2.07640 A54 2.08794 0.00000 0.00000 0.00003 0.00003 2.08797 A55 2.09921 0.00000 0.00000 -0.00004 -0.00004 2.09917 A56 2.09600 0.00000 0.00000 0.00001 0.00001 2.09601 A57 2.09184 0.00000 0.00000 -0.00002 -0.00001 2.09183 A58 2.09286 0.00000 0.00000 0.00006 0.00006 2.09291 A59 2.09848 0.00000 0.00000 -0.00004 -0.00005 2.09843 A60 2.08788 0.00000 0.00000 0.00003 0.00003 2.08791 A61 2.09573 0.00000 0.00000 0.00001 0.00000 2.09573 A62 2.09958 0.00000 0.00000 -0.00004 -0.00004 2.09954 A63 2.10633 0.00000 0.00000 0.00002 0.00002 2.10635 A64 2.08527 0.00000 0.00000 -0.00002 -0.00002 2.08525 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 -0.00002 -0.00002 2.09922 A67 2.13976 0.00000 0.00000 0.00001 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00002 0.00001 2.04379 A69 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09302 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00001 0.00001 2.10131 A72 2.06890 0.00000 0.00000 0.00003 0.00003 2.06893 A73 2.07604 0.00000 0.00000 -0.00003 -0.00003 2.07600 A74 2.13825 0.00000 0.00000 0.00001 0.00001 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 -0.00002 -0.00001 2.10254 A77 2.11863 0.00000 0.00000 0.00002 0.00001 2.11864 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 -0.00001 -0.00001 2.11826 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08329 A81 2.08377 0.00000 0.00000 -0.00001 -0.00001 2.08376 A82 2.05170 0.00000 0.00000 0.00001 0.00001 2.05171 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14767 A84 3.14151 0.00000 -0.00001 0.00005 0.00005 3.14156 A85 3.14189 0.00000 0.00000 0.00012 0.00012 3.14201 D1 0.00026 0.00000 -0.00001 0.00002 0.00002 0.00028 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00806 0.00000 0.00001 0.00001 0.00002 0.00808 D4 -3.11308 0.00000 -0.00001 0.00000 -0.00001 -3.11309 D5 1.26448 0.00000 0.00001 -0.00012 -0.00011 1.26437 D6 -0.84895 0.00000 0.00001 -0.00011 -0.00010 -0.84905 D7 -2.94999 0.00000 0.00001 -0.00007 -0.00005 -2.95004 D8 0.00508 0.00000 0.00000 0.00001 0.00001 0.00509 D9 3.08667 0.00000 0.00000 0.00012 0.00012 3.08679 D10 -0.00610 0.00000 0.00001 0.00000 0.00001 -0.00609 D11 -3.14014 0.00000 -0.00001 0.00000 -0.00001 -3.14015 D12 -3.08132 0.00000 0.00000 -0.00012 -0.00011 -3.08144 D13 0.06782 0.00000 -0.00001 -0.00012 -0.00014 0.06768 D14 -1.58258 0.00000 0.00000 -0.00012 -0.00012 -1.58270 D15 2.55898 0.00000 0.00001 0.00002 0.00003 2.55901 D16 0.51528 0.00000 0.00000 0.00001 0.00001 0.51529 D17 1.48601 0.00000 0.00001 0.00001 0.00002 1.48603 D18 -0.65562 0.00000 0.00002 0.00015 0.00017 -0.65545 D19 -2.69931 0.00000 0.00001 0.00014 0.00015 -2.69916 D20 -0.00262 0.00000 0.00000 -0.00002 -0.00002 -0.00264 D21 3.13199 0.00000 0.00000 0.00006 0.00006 3.13205 D22 -0.00087 0.00000 0.00001 0.00002 0.00003 -0.00084 D23 -3.13535 0.00000 0.00000 -0.00006 -0.00006 -3.13540 D24 0.00413 0.00000 -0.00001 -0.00001 -0.00002 0.00411 D25 3.13782 0.00000 0.00001 -0.00001 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 -0.00005 -0.00004 -0.00858 D27 -3.13584 0.00000 0.00000 -0.00002 -0.00003 -3.13587 D28 0.01515 0.00000 0.00000 0.00006 0.00006 0.01521 D29 -3.13631 0.00000 0.00001 0.00003 0.00005 -3.13626 D30 0.95274 0.00000 -0.00001 0.00014 0.00013 0.95287 D31 3.07488 0.00000 -0.00001 0.00009 0.00009 3.07496 D32 -1.09200 0.00000 -0.00001 0.00005 0.00004 -1.09195 D33 3.07684 0.00000 -0.00001 -0.00001 -0.00003 3.07681 D34 -1.08422 0.00000 -0.00001 -0.00006 -0.00007 -1.08429 D35 1.03210 0.00000 -0.00002 -0.00010 -0.00011 1.03198 D36 -1.11120 0.00000 -0.00001 0.00002 0.00001 -1.11119 D37 1.01093 0.00000 -0.00001 -0.00002 -0.00003 1.01090 D38 3.12724 0.00000 -0.00001 -0.00006 -0.00007 3.12717 D39 -1.04233 0.00000 0.00001 0.00004 0.00004 -1.04229 D40 1.08946 0.00000 0.00001 0.00002 0.00003 1.08949 D41 -3.13061 0.00000 0.00001 0.00009 0.00010 -3.13051 D42 3.12829 0.00000 0.00001 0.00004 0.00005 3.12833 D43 -1.02311 0.00000 0.00001 0.00002 0.00003 -1.02307 D44 1.04002 0.00000 0.00001 0.00009 0.00010 1.04011 D45 1.02372 0.00000 0.00001 0.00005 0.00005 1.02377 D46 -3.12767 0.00000 0.00001 0.00003 0.00004 -3.12763 D47 -1.06455 0.00000 0.00001 0.00010 0.00011 -1.06444 D48 -0.02880 0.00000 0.00000 -0.00006 -0.00006 -0.02886 D49 -3.13850 0.00000 0.00000 -0.00009 -0.00009 -3.13859 D50 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 D51 -1.06626 0.00000 -0.00001 -0.00002 -0.00003 -1.06629 D52 -2.13105 0.00000 0.00000 -0.00001 -0.00001 -2.13106 D53 1.04243 0.00000 -0.00001 -0.00004 -0.00004 1.04239 D54 1.00707 0.00000 -0.00002 -0.00007 -0.00009 1.00698 D55 3.10353 0.00000 -0.00002 -0.00006 -0.00008 3.10345 D56 -1.08915 0.00000 -0.00002 -0.00010 -0.00012 -1.08927 D57 -1.13151 0.00000 -0.00002 -0.00007 -0.00009 -1.13160 D58 0.96495 0.00000 -0.00002 -0.00006 -0.00009 0.96487 D59 3.05546 0.00000 -0.00002 -0.00010 -0.00012 3.05534 D60 3.08504 0.00000 -0.00002 -0.00008 -0.00010 3.08494 D61 -1.10168 0.00000 -0.00002 -0.00008 -0.00010 -1.10178 D62 0.98882 0.00000 -0.00002 -0.00011 -0.00014 0.98869 D63 2.36966 0.00000 -0.00002 0.00014 0.00012 2.36978 D64 -0.78752 0.00000 -0.00001 0.00011 0.00010 -0.78742 D65 -1.76459 0.00000 -0.00002 0.00011 0.00010 -1.76449 D66 1.36142 0.00000 -0.00001 0.00009 0.00008 1.36150 D67 0.30963 0.00000 -0.00002 0.00008 0.00006 0.30969 D68 -2.84755 0.00000 -0.00001 0.00006 0.00005 -2.84750 D69 -0.01466 0.00000 -0.00001 -0.00004 -0.00005 -0.01470 D70 3.13765 0.00000 -0.00002 -0.00002 -0.00003 3.13762 D71 3.10443 0.00000 0.00001 -0.00003 -0.00002 3.10441 D72 -0.02644 0.00000 0.00000 -0.00001 -0.00001 -0.02645 D73 2.83193 0.00000 0.00001 0.00014 0.00015 2.83208 D74 -0.30745 0.00000 0.00002 0.00013 0.00014 -0.30731 D75 -0.32087 0.00000 0.00002 0.00011 0.00013 -0.32073 D76 2.82293 0.00000 0.00003 0.00010 0.00013 2.82306 D77 3.13259 0.00000 0.00000 0.00009 0.00009 3.13268 D78 -0.02755 0.00000 0.00001 -0.00007 -0.00006 -0.02761 D79 -0.01120 0.00000 0.00000 0.00010 0.00009 -0.01110 D80 3.11185 0.00000 0.00000 -0.00006 -0.00006 3.11180 D81 -3.13622 0.00000 -0.00001 -0.00001 -0.00002 -3.13624 D82 -0.00115 0.00000 -0.00001 -0.00003 -0.00004 -0.00119 D83 0.00754 0.00000 0.00000 -0.00002 -0.00002 0.00751 D84 -3.14058 0.00000 0.00000 -0.00004 -0.00004 -3.14062 D85 0.00727 0.00000 0.00001 -0.00008 -0.00008 0.00719 D86 3.13920 0.00000 0.00001 -0.00013 -0.00012 3.13908 D87 -3.11603 0.00000 0.00000 0.00007 0.00007 -3.11596 D88 0.01590 0.00000 0.00000 0.00003 0.00002 0.01593 D89 3.13797 0.00000 0.00000 0.00001 0.00001 3.13798 D90 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D91 0.00602 0.00000 0.00000 0.00006 0.00005 0.00608 D92 -3.13155 0.00000 0.00000 0.00004 0.00004 -3.13152 D93 -3.14157 0.00000 -0.00001 0.00007 0.00006 -3.14151 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00400 0.00000 -0.00001 0.00009 0.00008 -0.00392 D96 3.14076 0.00000 0.00000 0.00002 0.00002 3.14077 D97 -0.00002 0.00000 0.00001 -0.00007 -0.00006 -0.00009 D98 -3.13507 0.00000 0.00000 -0.00005 -0.00005 -3.13511 D99 3.13840 0.00000 0.00001 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00002 0.00002 0.00337 D101 -3.10965 0.00000 -0.00001 -0.00010 -0.00011 -3.10976 D102 0.02722 0.00000 -0.00001 -0.00004 -0.00005 0.02717 D103 0.00176 0.00000 -0.00001 -0.00007 -0.00008 0.00168 D104 3.13863 0.00000 -0.00001 -0.00001 -0.00002 3.13861 D105 -0.02214 0.00000 0.00001 0.00007 0.00008 -0.02206 D106 3.10872 0.00000 0.00001 0.00008 0.00009 3.10881 D107 -3.13280 0.00000 0.00001 0.00005 0.00005 -3.13274 D108 -0.00194 0.00000 0.00001 0.00006 0.00007 -0.00187 D109 3.13916 0.00000 0.00001 0.00000 0.00001 3.13917 D110 -0.00044 0.00000 0.00001 0.00002 0.00003 -0.00041 D111 0.00233 0.00000 0.00001 -0.00006 -0.00005 0.00228 D112 -3.13727 0.00000 0.00001 -0.00004 -0.00003 -3.13731 D113 -3.14042 0.00000 0.00000 0.00007 0.00007 -3.14035 D114 0.00063 0.00000 -0.00001 0.00010 0.00009 0.00073 D115 -0.00083 0.00000 0.00000 0.00005 0.00005 -0.00078 D116 3.14023 0.00000 0.00000 0.00008 0.00008 3.14030 D117 0.00069 0.00000 0.00000 -0.00006 -0.00006 0.00062 D118 3.14116 0.00000 0.00000 0.00002 0.00002 3.14118 D119 -3.14036 0.00000 0.00000 -0.00009 -0.00009 -3.14045 D120 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D121 3.13176 0.00000 0.00000 0.00002 0.00002 3.13178 D122 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 -0.00006 -0.00006 -0.00880 D124 -3.13978 0.00000 -0.00001 -0.00007 -0.00008 -3.13986 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000891 0.000006 NO RMS Displacement 0.000181 0.000004 NO Predicted change in Energy=-2.911614D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992961 7.927581 6.677190 2 9 0 -2.006868 10.812485 2.835828 3 9 0 2.411962 9.469363 -0.000175 4 8 0 1.072988 8.393288 4.471258 5 7 0 1.117400 11.169658 5.084392 6 7 0 2.152021 10.906520 5.914570 7 7 0 2.699600 12.551034 4.462292 8 7 0 -0.511430 7.358145 6.486222 9 7 0 3.789828 4.282049 11.978616 10 6 0 3.071621 11.759436 5.502998 11 6 0 1.464029 12.145393 4.227305 12 6 0 -0.104701 10.396065 5.145422 13 6 0 -0.064383 9.169010 4.193494 14 6 0 -1.365190 8.319487 4.372191 15 6 0 -1.373805 7.104315 3.433494 16 6 0 -1.499413 7.859284 5.800359 17 6 0 -2.209345 7.235524 8.040472 18 6 0 -0.890997 7.007044 7.765275 19 6 0 2.997873 4.744426 11.268488 20 6 0 0.109598 6.428936 8.681384 21 6 0 -0.108539 6.398254 10.064208 22 6 0 0.832748 5.843507 10.916345 23 6 0 2.017524 5.316233 10.389643 24 6 0 2.251286 5.349044 9.010565 25 6 0 1.300604 5.902690 8.167370 26 6 0 0.062532 9.652424 2.751414 27 6 0 1.188026 9.325458 1.997162 28 6 0 1.313224 9.799611 0.701571 29 6 0 0.352875 10.600181 0.105812 30 6 0 -0.775586 10.932595 0.846934 31 6 0 -0.899193 10.457821 2.141394 32 1 0 4.042764 11.816797 5.973949 33 1 0 0.794422 12.524794 3.468934 34 1 0 0.904545 7.946362 5.320421 35 1 0 -2.219773 8.957117 4.135848 36 1 0 -2.757927 7.021867 8.945646 37 1 0 -1.011731 6.825290 10.485875 38 1 0 0.658123 5.825355 11.985895 39 1 0 3.170042 4.940665 8.605441 40 1 0 1.475464 5.924427 7.098233 41 1 0 1.961326 8.705412 2.430145 42 1 0 0.485297 10.953589 -0.909474 43 1 0 -1.558927 11.555842 0.432614 44 1 0 -0.946001 11.045106 4.900812 45 1 0 -0.210072 10.061408 6.177740 46 1 0 -0.494651 6.482350 3.614522 47 1 0 -2.270431 6.502975 3.599925 48 1 0 -1.365160 7.426788 2.389938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904192 0.000000 3 F 8.727972 5.419682 0.000000 4 O 4.649189 4.244132 4.790043 0.000000 5 N 5.472032 3.865833 5.515408 2.843613 0.000000 6 N 5.993872 5.175311 6.092389 3.092538 1.352360 7 N 7.660766 5.274352 5.430751 4.464616 2.190563 8 N 2.553178 5.243489 7.421376 2.764414 4.375597 9 N 9.348864 12.642739 13.126240 8.980196 10.105017 10 C 7.269181 5.813912 5.997042 4.048453 2.083759 11 C 6.607316 3.969885 5.092279 3.780306 1.344175 12 C 4.096556 3.020906 5.802546 2.419207 1.447653 13 C 4.035649 2.884010 4.879483 1.404461 2.488554 14 C 2.848902 2.997866 5.891238 2.441306 3.846292 15 C 3.717660 3.809002 5.631658 2.953846 5.045650 16 C 1.733258 4.215133 7.178956 2.944302 4.280058 17 C 1.718004 6.318541 9.539315 4.985320 5.939954 18 C 2.539600 6.326610 8.790607 4.077923 5.343047 19 C 8.191617 11.531632 12.233197 7.951208 9.113882 20 C 3.986052 7.606934 9.482329 4.744677 6.035600 21 C 4.704320 8.679778 10.820187 6.054523 7.004840 22 C 6.078639 9.901965 11.610821 6.935290 7.903201 23 C 6.760651 10.171756 11.196088 6.737039 7.951006 24 C 6.292505 9.279463 9.909404 5.591164 7.111967 25 C 4.975493 7.966856 8.981374 4.462750 6.105676 26 C 5.265247 2.373875 3.622786 2.358879 2.976161 27 C 6.429414 3.622424 2.346931 2.646380 3.596811 28 C 7.599720 4.074798 1.344893 4.030633 4.596139 29 C 7.843495 3.614755 2.351558 4.944296 5.069030 30 C 6.923781 2.342261 3.608200 4.795940 4.647112 31 C 5.599948 1.354611 4.065356 3.685114 3.637938 32 H 8.069819 6.888722 6.622697 4.774731 3.125357 33 H 6.765466 3.343659 4.897633 4.260468 2.133169 34 H 4.126951 4.781651 5.735903 0.974266 3.238928 35 H 2.848891 2.275471 6.230735 3.357481 4.114827 36 H 2.453865 7.229297 10.618178 6.047880 6.865247 37 H 4.432426 8.683964 11.343282 6.555935 7.251396 38 H 6.777324 10.756270 12.649926 7.952116 8.740895 39 H 7.114944 9.724561 9.753995 5.780113 7.443889 40 H 4.914949 7.361239 7.989431 3.627431 5.629940 41 H 6.571710 4.511198 2.587113 2.247823 3.718837 42 H 8.877638 4.500898 2.596496 5.987721 6.030976 43 H 7.363114 2.555126 4.506513 5.765360 5.380604 44 H 4.130923 2.333176 6.146427 3.360502 2.075292 45 H 3.542194 3.867941 6.737375 2.709418 2.045925 46 H 4.208346 4.652228 5.516945 2.615946 5.170115 47 H 3.467147 4.384653 6.609462 3.938395 5.954744 48 H 4.613140 3.474701 4.914408 3.348222 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261278 0.000000 8 N 4.473447 6.432193 0.000000 9 N 9.129003 11.227637 7.624276 0.000000 10 C 1.320046 1.359447 5.759892 9.917700 0.000000 11 C 2.203406 1.321514 5.650034 11.283808 2.088230 12 C 2.438225 3.602036 3.345465 9.961982 3.475005 13 C 3.300528 4.376064 2.955619 9.967219 4.273129 14 C 4.630599 5.868273 2.474311 10.036574 5.726890 15 C 5.748387 6.878794 3.182338 10.375327 6.761273 16 C 4.757274 6.436975 1.302942 8.885018 6.016142 17 C 6.084174 8.071912 2.305134 7.760288 7.402240 18 C 5.281191 7.384979 1.379608 6.862067 6.588283 19 C 8.206785 10.361293 6.482037 1.159856 9.080566 20 C 5.645840 7.873305 2.463299 5.387481 6.876769 21 C 6.531010 8.782016 3.726351 4.831206 7.724010 22 C 7.238255 9.493727 4.871030 3.508689 8.325569 23 C 7.162100 9.377690 5.079538 2.595272 8.155077 24 C 6.362435 8.529738 4.247516 3.509262 7.353169 25 C 5.553228 7.738558 2.868463 4.832008 6.673594 26 C 3.993028 4.275883 4.420626 11.308179 4.589699 27 C 4.333027 4.331982 5.187498 11.481932 4.665091 28 C 5.394829 4.861624 6.538525 12.796437 5.476000 29 C 6.088714 5.319010 7.208846 13.881460 6.153460 30 C 5.852563 5.269448 6.681919 13.747259 6.096196 31 C 4.873201 4.766490 5.351250 12.525894 5.363017 32 H 2.099295 2.151348 6.393957 9.638072 1.080834 33 H 3.231565 2.148756 6.124013 12.220065 3.147828 34 H 3.266764 5.016135 1.926156 8.129182 4.389657 35 H 5.106526 6.101069 3.316535 10.930717 6.141738 36 H 6.955972 8.969769 3.347924 7.718718 8.263172 37 H 6.896563 9.101740 4.065889 5.634831 8.114716 38 H 8.056733 10.295969 5.827838 3.491336 9.114068 39 H 6.623336 8.677828 4.887590 3.492309 7.492027 40 H 5.165273 7.235925 2.525442 5.645514 6.256183 41 H 4.125828 4.411743 4.937754 10.680957 4.472387 42 H 7.024796 6.025848 8.283538 14.883959 6.961197 43 H 6.651661 5.946744 7.440704 14.656992 6.869660 44 H 3.262614 3.968694 4.036838 10.874849 4.124825 45 H 2.522489 4.196092 2.737446 9.113196 3.756073 46 H 5.645208 6.910201 3.002326 9.651744 6.643213 47 H 6.656340 7.875526 3.486561 10.576470 7.732373 48 H 6.074712 6.861110 4.184867 11.331639 6.938877 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346048 1.553531 0.000000 14 C 4.760570 2.549294 1.563881 0.000000 15 C 5.839170 3.921345 2.560304 1.535536 0.000000 16 C 5.443088 2.968067 2.521251 1.506474 2.487530 17 C 7.220853 4.774920 4.810246 3.917124 4.683972 18 C 6.668284 4.355153 4.256173 3.668840 4.359690 19 C 10.329823 8.891509 8.888751 8.909338 9.277273 20 C 7.372325 5.318559 5.261125 4.931362 5.495178 21 C 8.340983 6.338530 6.491865 6.137537 6.787178 22 C 9.211706 7.410003 7.553843 7.333987 7.902631 23 C 9.215106 7.603314 7.587522 7.528082 7.942692 24 C 8.348035 6.779559 6.569523 6.589153 6.879388 25 C 7.383912 5.594415 5.322004 5.229795 5.568299 26 C 3.218283 2.512418 1.526234 2.538115 3.003524 27 C 3.605794 3.567756 2.533155 3.629277 3.682323 28 C 4.237480 4.702561 3.806440 4.778925 4.684885 29 C 4.539719 5.064456 4.351034 5.133742 5.126009 30 C 4.232454 4.383487 3.849092 4.427573 4.658743 31 C 3.575436 3.107928 2.563017 3.125073 3.625021 32 H 3.131870 4.461658 5.200908 6.636473 7.615814 33 H 1.080484 2.854911 3.538900 4.812941 5.838155 34 H 4.374904 2.655230 1.924488 2.487984 3.075779 35 H 4.872768 2.750154 2.166548 1.092127 2.154493 36 H 8.144825 5.732933 5.869272 4.953789 5.683873 37 H 8.579194 6.487956 6.781190 6.303545 7.067180 38 H 10.039326 8.262285 8.510202 8.263351 8.883019 39 H 8.601549 7.242724 6.914165 7.064359 7.216437 40 H 6.851480 5.128932 4.619086 4.608355 4.789654 41 H 3.912871 3.807822 2.725403 3.871201 3.833187 42 H 5.363284 6.109067 5.433889 6.185368 6.093811 43 H 4.887281 5.066598 4.698388 5.102136 5.371745 44 H 2.733585 1.090356 2.190271 2.807875 4.226805 45 H 3.309049 1.090311 2.180558 2.761991 4.198757 46 H 6.023453 4.220531 2.781813 2.169556 1.092027 47 H 6.795342 4.715411 3.510942 2.171536 1.092359 48 H 5.800471 4.242413 2.824921 2.173992 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431294 0.000000 18 C 2.226517 1.366008 0.000000 19 C 7.734880 6.613681 5.702215 0.000000 20 C 3.596543 2.537489 1.474672 4.227625 0.000000 21 C 4.716943 3.034784 2.503589 3.719575 1.400259 22 C 5.972909 4.411653 3.775494 2.453519 2.420893 23 C 6.316445 5.202759 4.266807 1.435415 2.792210 24 C 5.538454 4.939343 3.764791 2.453808 2.421023 25 C 4.155852 3.756633 2.486844 3.720112 1.399872 26 C 3.866663 6.243153 5.748569 10.258909 6.749639 27 C 4.882243 7.240963 6.555036 10.498518 7.364215 28 C 6.137868 8.534782 7.909041 11.834386 8.745718 29 C 6.585693 8.991369 8.551329 12.879877 9.539335 30 C 5.874145 8.214073 7.955295 12.694142 9.079929 31 C 4.527767 6.848271 6.598179 11.451369 7.747325 32 H 6.812325 8.021686 7.119310 8.896200 7.199239 33 H 5.697736 7.609070 7.193382 11.234872 8.049726 34 H 2.452945 4.195269 3.175469 7.072052 3.772346 35 H 2.120083 4.267327 4.329108 9.790054 5.699085 36 H 3.489693 1.079783 2.208829 6.611473 2.940086 37 H 4.822970 2.753645 2.729336 4.584692 2.161171 38 H 6.859496 5.077135 4.648633 2.675353 3.403671 39 H 6.179857 5.875659 4.633340 2.675813 3.403973 40 H 3.778630 4.023010 2.686474 4.593600 2.150927 41 H 4.904180 7.143587 6.283614 9.740644 6.905739 42 H 7.650859 10.059157 9.629157 13.898543 10.611229 43 H 6.517727 8.773123 8.654803 13.585874 9.854509 44 H 3.356324 5.095726 4.951174 9.787748 6.059377 45 H 2.579567 3.930964 3.508998 8.029752 4.423265 46 H 2.771890 4.805880 4.202516 8.590769 5.103045 47 H 2.697397 4.500980 4.416680 9.468600 5.611706 48 H 3.440356 5.716447 5.412510 10.249868 6.538572 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407659 1.399689 0.000000 24 C 2.789225 2.426673 1.399134 0.000000 25 C 2.414386 2.789132 2.407571 1.386108 0.000000 26 C 8.005987 9.042520 8.998171 7.904852 6.702679 27 C 8.679103 9.581337 9.337863 8.132048 7.056875 28 C 10.062286 10.964635 10.698386 9.472428 8.421658 29 C 10.818445 11.820485 11.681111 10.510615 9.378344 30 C 10.293850 11.396429 11.419645 10.343252 9.121365 31 C 8.937348 10.064357 10.147747 9.121986 7.867701 32 H 7.957647 8.391167 8.115251 7.366292 6.878023 33 H 9.046958 10.005248 10.067549 9.182783 8.135341 34 H 5.091806 5.978421 5.818360 4.709239 3.526837 35 H 6.793419 8.061488 8.385743 7.534682 6.162447 36 H 2.942675 4.262058 5.272499 5.281550 4.281349 37 H 1.084398 2.133378 3.385690 3.873386 3.401992 38 H 2.146826 1.083863 2.157591 3.408464 3.872969 39 H 3.873197 3.408570 2.157018 1.083980 2.147602 40 H 3.395671 3.872675 3.390738 2.142423 1.083561 41 H 8.239310 9.026615 8.651202 7.392645 6.419311 42 H 11.896445 12.887345 12.719966 11.529823 10.419473 43 H 11.021431 12.176185 12.282758 11.252702 9.998075 44 H 6.996802 8.149062 8.469341 7.717372 6.493234 45 H 5.341688 6.429038 6.724507 6.024081 4.851361 46 H 6.461780 7.448942 7.319366 6.159695 4.928223 47 H 6.817015 7.974623 8.117585 7.145104 5.828738 48 H 7.844195 8.946351 8.938248 7.824858 6.542775 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405775 1.385299 0.000000 29 C 2.825200 2.428910 1.384959 0.000000 30 C 2.443016 2.785980 2.380737 1.390390 0.000000 31 C 1.394885 2.378977 2.720499 2.394063 1.384311 32 H 5.559810 5.492826 6.270358 7.037788 7.091163 33 H 3.049755 3.543555 3.918427 3.899960 3.445999 34 H 3.196784 3.609199 4.993528 5.877010 5.634937 35 H 2.758446 4.040142 4.998612 5.055627 4.099408 36 H 7.296802 8.316159 9.604941 10.031156 9.209376 37 H 8.304733 9.118553 10.487354 11.129135 10.480215 38 H 10.013831 10.597466 11.981645 12.807361 12.337579 39 H 8.131845 8.174603 9.461939 10.592934 10.567196 40 H 5.898235 6.137634 7.480686 8.486274 8.320320 41 H 2.146035 1.081631 2.145991 3.402910 3.867505 42 H 3.908179 3.404875 2.147695 1.083161 2.162229 43 H 3.410127 3.868872 3.377267 2.162192 1.083384 44 H 2.752565 3.992799 4.928385 4.987691 4.059018 45 H 3.461400 4.469176 5.690114 6.121724 5.431047 46 H 3.332383 3.678385 4.770526 5.475936 5.248157 47 H 4.010201 4.743014 5.666643 5.989796 5.425408 48 H 2.668787 3.205929 3.956591 4.270750 3.875454 31 32 33 34 35 31 C 0.000000 32 H 6.399862 0.000000 33 H 2.983802 4.162701 0.000000 34 H 4.434761 5.025513 4.939855 0.000000 35 H 2.823808 7.125711 4.717888 3.490875 0.000000 36 H 7.845923 8.835821 8.537901 5.235518 5.212385 37 H 9.101555 8.415494 9.218675 5.622350 6.806386 38 H 10.990867 9.137651 10.836958 6.999138 8.928239 39 H 9.422398 7.414013 9.462889 4.995802 8.072128 40 H 7.124669 6.524958 7.563099 2.752233 5.623852 41 H 3.367029 5.154769 4.126551 3.169643 4.522651 42 H 3.386797 7.796294 4.662049 6.930424 6.062885 43 H 2.135610 7.883744 3.961863 6.556500 4.572092 44 H 2.821610 5.160902 2.696075 3.633567 2.562687 45 H 4.113894 4.605381 3.796697 2.539840 3.070453 46 H 4.258888 7.389950 6.180132 2.647862 3.061421 47 H 4.432653 8.586566 6.758164 3.888952 2.512487 48 H 3.076696 7.833451 5.640717 3.742894 2.473959 36 37 38 39 40 36 H 0.000000 37 H 2.336696 0.000000 38 H 4.726960 2.457304 0.000000 39 H 6.291896 4.957324 4.303473 0.000000 40 H 4.747517 4.298117 4.956521 2.472055 0.000000 41 H 8.219332 8.790262 10.065059 7.332706 5.455363 42 H 11.095058 12.212203 13.878731 11.571375 9.507695 43 H 9.719374 11.124099 13.085567 11.529042 9.238552 44 H 5.985834 7.000292 8.945245 8.241983 6.075649 45 H 4.836494 5.447489 7.241033 6.598553 4.561025 46 H 5.816733 6.899309 8.475872 6.380912 4.040901 47 H 5.392924 7.007461 8.908427 7.556106 5.157965 48 H 6.714244 8.125940 9.936833 8.085873 5.700375 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950481 2.518483 0.000000 44 H 4.475591 5.984681 4.538868 0.000000 45 H 4.538520 7.176916 6.087628 1.771948 0.000000 46 H 3.518036 6.435745 6.082560 4.762038 4.411432 47 H 4.911912 6.909174 6.005794 4.906870 4.853108 48 H 3.563988 5.171908 4.573592 4.424072 4.756354 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774642 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319079 0.0729737 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4756246532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4331683895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000011 -0.000034 0.000045 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3661 3554. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2847 2398. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738098 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002779 0.000002446 -0.000000513 2 9 -0.000001815 0.000002935 -0.000000403 3 9 -0.000001293 -0.000004479 0.000002036 4 8 0.000010525 0.000004120 -0.000008611 5 7 0.000007453 -0.000003103 0.000012394 6 7 -0.000000854 0.000006686 -0.000005924 7 7 0.000001797 -0.000009012 0.000008019 8 7 0.000017724 0.000007815 -0.000012805 9 7 0.000007239 -0.000002242 0.000006777 10 6 0.000024054 0.000003750 -0.000006359 11 6 -0.000012613 -0.000001654 -0.000004105 12 6 -0.000007414 0.000011881 -0.000017940 13 6 -0.000031234 -0.000011939 -0.000004101 14 6 0.000004873 0.000005247 -0.000015462 15 6 -0.000013987 0.000005829 0.000003654 16 6 -0.000015123 0.000009954 -0.000013512 17 6 0.000003240 0.000003495 -0.000002571 18 6 -0.000023091 -0.000012774 0.000039336 19 6 0.000003186 -0.000013580 -0.000008930 20 6 0.000012030 -0.000010944 0.000005888 21 6 0.000007177 0.000010414 -0.000003627 22 6 -0.000006425 0.000003535 0.000002561 23 6 -0.000020495 0.000007651 0.000000407 24 6 0.000017408 -0.000002975 -0.000006961 25 6 -0.000016886 0.000001862 0.000000211 26 6 0.000003125 -0.000002833 0.000011442 27 6 -0.000006112 -0.000002723 0.000000603 28 6 -0.000003314 0.000011295 -0.000013174 29 6 0.000006239 -0.000005637 0.000005758 30 6 -0.000004265 -0.000002735 -0.000002397 31 6 0.000005847 -0.000002168 0.000004807 32 1 0.000003497 -0.000002428 0.000003532 33 1 0.000005596 -0.000000463 0.000003767 34 1 0.000003543 -0.000007393 0.000006599 35 1 0.000009477 -0.000002902 0.000008251 36 1 0.000007066 0.000000827 0.000001191 37 1 -0.000002270 -0.000002185 -0.000004356 38 1 0.000001985 -0.000004297 -0.000000998 39 1 0.000001325 -0.000003789 -0.000000440 40 1 0.000001632 -0.000001236 -0.000006166 41 1 0.000001256 -0.000001976 0.000000660 42 1 -0.000000616 0.000003804 0.000001350 43 1 -0.000001195 0.000004208 0.000002487 44 1 -0.000010385 0.000003157 0.000005001 45 1 0.000004698 -0.000002400 -0.000000275 46 1 0.000001811 0.000000910 0.000002327 47 1 0.000003369 0.000005289 -0.000000706 48 1 -0.000000562 0.000000757 0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039336 RMS 0.000008560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000027807 RMS 0.000004759 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= 1.54D-08 DEPred=-2.91D-10 R=-5.28D+01 Trust test=-5.28D+01 RLast= 8.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00081 0.00270 0.00379 0.00511 Eigenvalues --- 0.00544 0.00729 0.00916 0.00993 0.01425 Eigenvalues --- 0.01500 0.01663 0.01715 0.01905 0.01927 Eigenvalues --- 0.02035 0.02077 0.02086 0.02111 0.02155 Eigenvalues --- 0.02170 0.02193 0.02243 0.02269 0.02302 Eigenvalues --- 0.02371 0.02416 0.02500 0.02572 0.02688 Eigenvalues --- 0.02787 0.03119 0.03492 0.04317 0.04463 Eigenvalues --- 0.04870 0.04964 0.05056 0.05379 0.05511 Eigenvalues --- 0.05562 0.05650 0.05716 0.05943 0.06627 Eigenvalues --- 0.07757 0.07774 0.08310 0.08855 0.10594 Eigenvalues --- 0.11226 0.12127 0.13220 0.13957 0.14091 Eigenvalues --- 0.14654 0.14868 0.15010 0.15289 0.15599 Eigenvalues --- 0.15708 0.15807 0.15905 0.16021 0.16532 Eigenvalues --- 0.16936 0.17356 0.17814 0.18533 0.19577 Eigenvalues --- 0.20804 0.21049 0.21310 0.21894 0.22219 Eigenvalues --- 0.22456 0.22784 0.23202 0.23326 0.23658 Eigenvalues --- 0.24464 0.24597 0.25119 0.25512 0.26388 Eigenvalues --- 0.27815 0.28168 0.28704 0.30041 0.30544 Eigenvalues --- 0.31195 0.31358 0.32591 0.33485 0.33893 Eigenvalues --- 0.34344 0.34508 0.34772 0.34865 0.35116 Eigenvalues --- 0.35177 0.35313 0.35436 0.35502 0.35585 Eigenvalues --- 0.35616 0.35741 0.35987 0.36217 0.37057 Eigenvalues --- 0.37147 0.37204 0.38944 0.39467 0.40042 Eigenvalues --- 0.40555 0.42140 0.42925 0.43531 0.44278 Eigenvalues --- 0.44454 0.44923 0.45842 0.46709 0.47216 Eigenvalues --- 0.47826 0.48462 0.48675 0.49600 0.50152 Eigenvalues --- 0.50896 0.52048 0.52666 0.54084 0.59080 Eigenvalues --- 0.60570 0.63293 1.25785 Eigenvalue 1 is 2.11D-07 Eigenvector: D65 D67 D63 D66 D68 1 -0.27604 -0.27195 -0.26834 -0.25030 -0.24621 D64 D76 D75 D19 D18 1 -0.24260 0.21331 0.20956 -0.17203 -0.17181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 166 165 164 163 162 RFO step: Lambda=-1.09021402D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00598 0.12950 0.00690 0.45110 0.40652 Iteration 1 RMS(Cart)= 0.00014685 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 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00001 0.00001 0.00000 0.00001 3.24657 R3 2.55984 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65405 0.00001 0.00003 0.00000 0.00003 2.65408 R6 1.84109 0.00001 0.00002 0.00000 0.00002 1.84111 R7 2.55559 0.00001 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73567 0.00001 0.00003 0.00000 0.00003 2.73569 R10 2.49453 0.00001 0.00002 0.00000 0.00002 2.49454 R11 2.56898 -0.00001 -0.00001 0.00000 -0.00001 2.56897 R12 2.49730 0.00001 0.00001 0.00000 0.00001 2.49731 R13 2.46220 0.00002 0.00002 0.00000 0.00002 2.46223 R14 2.60708 0.00003 0.00008 0.00000 0.00008 2.60716 R15 2.19181 0.00001 0.00001 0.00000 0.00001 2.19182 R16 2.04248 0.00000 0.00001 0.00000 0.00001 2.04249 R17 2.04182 0.00000 -0.00001 0.00000 -0.00001 2.04181 R18 2.93575 0.00001 0.00004 0.00000 0.00004 2.93579 R19 2.06047 0.00001 0.00002 0.00000 0.00002 2.06050 R20 2.06039 0.00000 0.00001 0.00000 0.00000 2.06039 R21 2.95531 -0.00002 -0.00009 0.00000 -0.00008 2.95522 R22 2.88416 -0.00001 -0.00003 0.00000 -0.00003 2.88413 R23 2.90174 -0.00001 -0.00004 0.00000 -0.00004 2.90171 R24 2.84682 0.00000 0.00001 0.00000 0.00001 2.84684 R25 2.06382 -0.00001 -0.00003 0.00000 -0.00003 2.06379 R26 2.06363 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06426 -0.00001 -0.00002 0.00000 -0.00002 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58138 -0.00001 -0.00003 0.00000 -0.00003 2.58135 R30 2.04049 0.00000 -0.00001 0.00000 -0.00001 2.04049 R31 2.78673 0.00000 0.00001 0.00000 0.00001 2.78673 R32 2.71254 0.00001 0.00004 0.00000 0.00004 2.71258 R33 2.64611 -0.00001 -0.00002 0.00000 -0.00002 2.64609 R34 2.64537 0.00000 -0.00002 0.00000 -0.00002 2.64536 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64398 0.00001 0.00002 0.00000 0.00002 2.64400 R40 2.61936 0.00001 0.00002 0.00000 0.00002 2.61939 R41 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04763 0.00001 0.00001 0.00000 0.00002 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 -0.00001 0.00000 -0.00001 2.63595 R45 2.61783 0.00001 0.00002 0.00000 0.00002 2.61785 R46 2.04399 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61719 -0.00001 -0.00002 0.00000 -0.00002 2.61717 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00001 0.00001 0.00000 0.00001 1.56333 A2 1.86057 0.00001 0.00005 0.00000 0.00005 1.86062 A3 1.91280 -0.00001 -0.00001 0.00000 -0.00001 1.91279 A4 2.11296 0.00001 0.00004 0.00000 0.00004 2.11300 A5 2.25555 0.00000 -0.00003 0.00000 -0.00003 2.25552 A6 1.78836 0.00001 0.00002 0.00000 0.00003 1.78838 A7 1.78569 0.00001 0.00002 0.00000 0.00003 1.78572 A8 1.95767 0.00000 0.00000 0.00000 -0.00001 1.95766 A9 2.00896 -0.00001 -0.00003 0.00000 -0.00003 2.00893 A10 2.12278 0.00000 -0.00001 0.00000 -0.00001 2.12277 A11 2.15142 0.00001 0.00004 0.00000 0.00004 2.15147 A12 1.92894 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14435 0.00000 0.00002 0.00000 0.00002 2.14437 A14 2.20987 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95448 0.00000 0.00002 0.00000 0.00001 1.95449 A16 1.90056 0.00000 0.00007 0.00000 0.00007 1.90063 A17 1.86035 0.00000 -0.00005 0.00000 -0.00006 1.86029 A18 1.93128 0.00000 0.00007 0.00000 0.00006 1.93134 A19 1.91796 -0.00001 -0.00009 0.00000 -0.00008 1.91788 A20 1.89710 0.00000 -0.00002 0.00000 -0.00002 1.89709 A21 1.91356 0.00000 -0.00002 0.00000 -0.00002 1.91353 A22 1.92940 0.00001 0.00005 0.00000 0.00005 1.92945 A23 1.86970 -0.00001 -0.00005 0.00000 -0.00005 1.86964 A24 1.91501 0.00000 0.00000 0.00000 -0.00001 1.91500 A25 1.90811 0.00000 -0.00001 0.00000 -0.00001 1.90809 A26 1.92750 0.00000 0.00004 0.00000 0.00004 1.92754 A27 1.94410 0.00000 0.00002 0.00000 0.00003 1.94413 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88492 0.00000 -0.00002 0.00000 -0.00003 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90218 0.00000 0.00004 0.00000 0.00004 1.90222 A32 1.88998 0.00000 -0.00003 0.00000 -0.00004 1.88995 A33 1.92289 0.00000 -0.00004 0.00000 -0.00004 1.92286 A34 1.92528 0.00000 0.00002 0.00000 0.00002 1.92530 A35 1.92876 0.00000 0.00001 0.00000 0.00001 1.92877 A36 1.89866 0.00000 0.00001 0.00000 0.00001 1.89866 A37 1.89669 0.00000 -0.00001 0.00000 -0.00001 1.89668 A38 1.89081 0.00000 0.00001 0.00000 0.00001 1.89082 A39 1.98478 -0.00001 -0.00001 0.00000 -0.00001 1.98478 A40 2.14638 0.00000 0.00002 0.00000 0.00002 2.14640 A41 2.15193 0.00000 -0.00001 0.00000 -0.00001 2.15192 A42 1.92593 0.00000 0.00002 0.00000 0.00002 1.92595 A43 2.10969 0.00000 0.00004 0.00000 0.00004 2.10973 A44 2.24735 -0.00001 -0.00006 0.00000 -0.00006 2.24729 A45 1.99296 0.00000 -0.00002 0.00000 -0.00002 1.99295 A46 2.08178 0.00000 -0.00003 0.00000 -0.00003 2.08175 A47 2.20839 0.00001 0.00005 0.00000 0.00005 2.20844 A48 2.11342 -0.00001 -0.00005 0.00000 -0.00005 2.11336 A49 2.09041 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07935 0.00001 0.00004 0.00000 0.00004 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10033 -0.00001 -0.00004 0.00000 -0.00004 2.10029 A53 2.07640 0.00000 0.00004 0.00000 0.00004 2.07645 A54 2.08797 0.00000 -0.00003 0.00000 -0.00003 2.08794 A55 2.09917 0.00000 0.00004 0.00000 0.00004 2.09921 A56 2.09601 0.00000 -0.00001 0.00000 -0.00001 2.09600 A57 2.09183 0.00000 0.00002 0.00000 0.00002 2.09185 A58 2.09291 -0.00001 -0.00006 0.00000 -0.00006 2.09285 A59 2.09843 0.00001 0.00004 0.00000 0.00004 2.09848 A60 2.08791 -0.00001 -0.00003 0.00000 -0.00003 2.08788 A61 2.09573 0.00000 -0.00001 0.00000 -0.00001 2.09572 A62 2.09954 0.00001 0.00004 0.00000 0.00004 2.09958 A63 2.10635 0.00000 -0.00002 0.00000 -0.00002 2.10633 A64 2.08525 0.00000 0.00002 0.00000 0.00002 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09922 0.00000 0.00002 0.00000 0.00002 2.09924 A67 2.13976 0.00000 -0.00001 0.00000 -0.00001 2.13976 A68 2.04379 0.00000 -0.00002 0.00000 -0.00002 2.04377 A69 2.09302 0.00000 0.00001 0.00000 0.00001 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10131 0.00000 -0.00001 0.00000 -0.00001 2.10130 A72 2.06893 0.00000 -0.00003 0.00000 -0.00003 2.06890 A73 2.07600 0.00001 0.00003 0.00000 0.00003 2.07604 A74 2.13825 0.00000 -0.00001 0.00000 -0.00001 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10254 0.00000 0.00002 0.00000 0.00002 2.10256 A77 2.11864 0.00000 -0.00001 0.00000 -0.00001 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11826 0.00000 0.00001 0.00000 0.00001 2.11828 A80 2.08329 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08376 0.00000 0.00001 0.00000 0.00001 2.08377 A82 2.05171 0.00000 -0.00002 0.00000 -0.00001 2.05170 A83 2.14767 0.00000 0.00001 0.00000 0.00001 2.14768 A84 3.14156 -0.00001 -0.00006 0.00001 -0.00005 3.14151 A85 3.14201 -0.00001 -0.00012 0.00000 -0.00013 3.14189 D1 0.00028 0.00000 -0.00002 0.00000 -0.00002 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00808 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11309 0.00000 0.00000 -0.00001 -0.00001 -3.11310 D5 1.26437 0.00000 0.00011 -0.00001 0.00010 1.26447 D6 -0.84905 0.00000 0.00010 -0.00001 0.00009 -0.84896 D7 -2.95004 0.00000 0.00006 -0.00001 0.00004 -2.95000 D8 0.00509 0.00000 -0.00001 -0.00001 -0.00002 0.00507 D9 3.08679 0.00000 -0.00012 0.00001 -0.00011 3.08668 D10 -0.00609 0.00000 0.00000 0.00001 0.00001 -0.00608 D11 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14014 D12 -3.08144 0.00000 0.00012 -0.00001 0.00010 -3.08134 D13 0.06768 0.00000 0.00012 -0.00002 0.00011 0.06779 D14 -1.58270 0.00001 0.00012 -0.00001 0.00012 -1.58258 D15 2.55901 0.00000 -0.00002 0.00000 -0.00002 2.55898 D16 0.51529 0.00000 -0.00001 0.00000 -0.00001 0.51528 D17 1.48603 0.00000 -0.00001 0.00001 0.00001 1.48604 D18 -0.65545 0.00000 -0.00015 0.00002 -0.00013 -0.65558 D19 -2.69916 0.00000 -0.00014 0.00002 -0.00012 -2.69928 D20 -0.00264 0.00000 0.00002 0.00001 0.00003 -0.00261 D21 3.13205 0.00000 -0.00006 0.00000 -0.00006 3.13200 D22 -0.00084 0.00000 -0.00002 0.00000 -0.00002 -0.00086 D23 -3.13540 0.00000 0.00006 0.00000 0.00006 -3.13534 D24 0.00411 0.00000 0.00001 0.00000 0.00001 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00858 0.00000 0.00005 0.00000 0.00004 -0.00853 D27 -3.13587 0.00000 0.00003 0.00000 0.00003 -3.13584 D28 0.01521 0.00000 -0.00006 0.00000 -0.00006 0.01516 D29 -3.13626 0.00000 -0.00003 0.00000 -0.00003 -3.13630 D30 0.95287 -0.00001 -0.00013 -0.00001 -0.00015 0.95272 D31 3.07496 0.00000 -0.00009 -0.00001 -0.00010 3.07486 D32 -1.09195 0.00000 -0.00005 -0.00001 -0.00006 -1.09202 D33 3.07681 0.00000 0.00002 -0.00002 0.00000 3.07681 D34 -1.08429 0.00000 0.00006 -0.00002 0.00004 -1.08424 D35 1.03198 0.00001 0.00010 -0.00002 0.00008 1.03207 D36 -1.11119 0.00000 -0.00002 -0.00002 -0.00003 -1.11122 D37 1.01090 0.00000 0.00002 -0.00001 0.00001 1.01091 D38 3.12717 0.00000 0.00006 -0.00001 0.00005 3.12722 D39 -1.04229 0.00000 -0.00004 0.00000 -0.00004 -1.04233 D40 1.08949 0.00000 -0.00002 0.00000 -0.00002 1.08946 D41 -3.13051 0.00000 -0.00009 0.00000 -0.00009 -3.13060 D42 3.12833 0.00000 -0.00003 -0.00001 -0.00004 3.12829 D43 -1.02307 0.00000 -0.00002 0.00000 -0.00003 -1.02310 D44 1.04011 0.00000 -0.00009 0.00000 -0.00009 1.04002 D45 1.02377 0.00000 -0.00004 0.00000 -0.00005 1.02373 D46 -3.12763 0.00000 -0.00003 0.00000 -0.00003 -3.12767 D47 -1.06444 0.00000 -0.00010 0.00000 -0.00010 -1.06454 D48 -0.02886 0.00000 0.00007 0.00001 0.00008 -0.02878 D49 -3.13859 0.00000 0.00009 0.00001 0.00010 -3.13849 D50 2.04344 0.00000 0.00000 0.00001 0.00001 2.04346 D51 -1.06629 0.00000 0.00003 0.00001 0.00004 -1.06625 D52 -2.13106 0.00000 0.00002 0.00001 0.00002 -2.13104 D53 1.04239 0.00000 0.00004 0.00001 0.00005 1.04244 D54 1.00698 0.00000 0.00007 0.00000 0.00008 1.00705 D55 3.10345 0.00000 0.00007 0.00000 0.00007 3.10352 D56 -1.08927 0.00000 0.00010 0.00000 0.00011 -1.08916 D57 -1.13160 0.00000 0.00007 0.00000 0.00007 -1.13153 D58 0.96487 0.00000 0.00006 0.00000 0.00007 0.96493 D59 3.05534 0.00000 0.00010 0.00000 0.00010 3.05544 D60 3.08494 0.00000 0.00008 0.00000 0.00008 3.08502 D61 -1.10178 0.00000 0.00008 0.00000 0.00008 -1.10170 D62 0.98869 0.00000 0.00011 0.00000 0.00012 0.98880 D63 2.36978 0.00000 -0.00012 0.00003 -0.00009 2.36969 D64 -0.78742 0.00000 -0.00010 0.00003 -0.00007 -0.78749 D65 -1.76449 0.00000 -0.00010 0.00003 -0.00006 -1.76455 D66 1.36150 0.00000 -0.00008 0.00003 -0.00005 1.36145 D67 0.30969 0.00000 -0.00006 0.00003 -0.00003 0.30966 D68 -2.84750 0.00000 -0.00004 0.00003 -0.00001 -2.84752 D69 -0.01470 0.00000 0.00004 0.00000 0.00004 -0.01466 D70 3.13762 0.00000 0.00002 0.00000 0.00002 3.13764 D71 3.10441 0.00000 0.00003 0.00001 0.00004 3.10445 D72 -0.02645 0.00000 0.00001 0.00000 0.00001 -0.02644 D73 2.83208 0.00000 -0.00014 -0.00002 -0.00016 2.83192 D74 -0.30731 0.00000 -0.00013 -0.00001 -0.00015 -0.30746 D75 -0.32073 0.00000 -0.00012 -0.00001 -0.00013 -0.32087 D76 2.82306 0.00000 -0.00011 -0.00001 -0.00012 2.82294 D77 3.13268 0.00000 -0.00009 0.00000 -0.00008 3.13259 D78 -0.02761 0.00000 0.00007 0.00000 0.00007 -0.02754 D79 -0.01110 0.00000 -0.00010 0.00000 -0.00010 -0.01120 D80 3.11180 0.00000 0.00006 0.00000 0.00006 3.11185 D81 -3.13624 0.00000 0.00001 0.00000 0.00001 -3.13623 D82 -0.00119 0.00000 0.00003 0.00000 0.00003 -0.00116 D83 0.00751 0.00000 0.00002 0.00000 0.00002 0.00753 D84 -3.14062 0.00000 0.00004 0.00001 0.00005 -3.14057 D85 0.00719 0.00000 0.00008 0.00000 0.00008 0.00728 D86 3.13908 0.00000 0.00013 0.00000 0.00013 3.13921 D87 -3.11596 0.00000 -0.00007 0.00000 -0.00007 -3.11603 D88 0.01593 0.00000 -0.00003 0.00000 -0.00003 0.01590 D89 3.13798 0.00000 -0.00001 0.00000 -0.00001 3.13797 D90 0.00039 0.00000 0.00001 0.00000 0.00001 0.00040 D91 0.00608 0.00000 -0.00006 0.00000 -0.00005 0.00602 D92 -3.13152 0.00000 -0.00004 0.00000 -0.00003 -3.13155 D93 -3.14151 0.00000 -0.00006 0.00000 -0.00007 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00392 0.00000 -0.00009 0.00000 -0.00009 -0.00401 D96 3.14077 0.00000 -0.00002 0.00000 -0.00002 3.14075 D97 -0.00009 0.00000 0.00007 0.00000 0.00007 -0.00002 D98 -3.13511 0.00000 0.00005 0.00000 0.00004 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00337 0.00000 -0.00002 0.00000 -0.00002 0.00335 D101 -3.10976 0.00000 0.00010 0.00000 0.00010 -3.10966 D102 0.02717 0.00000 0.00004 0.00000 0.00004 0.02721 D103 0.00168 0.00000 0.00008 0.00000 0.00008 0.00176 D104 3.13861 0.00000 0.00002 0.00000 0.00002 3.13863 D105 -0.02206 0.00000 -0.00008 -0.00001 -0.00008 -0.02214 D106 3.10881 0.00000 -0.00009 0.00000 -0.00009 3.10872 D107 -3.13274 0.00000 -0.00005 -0.00001 -0.00006 -3.13280 D108 -0.00187 0.00000 -0.00006 0.00000 -0.00006 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00041 0.00000 -0.00002 0.00000 -0.00002 -0.00044 D111 0.00228 0.00000 0.00006 0.00000 0.00006 0.00233 D112 -3.13731 0.00000 0.00004 0.00000 0.00004 -3.13727 D113 -3.14035 0.00000 -0.00007 0.00000 -0.00007 -3.14042 D114 0.00073 0.00000 -0.00010 0.00000 -0.00010 0.00063 D115 -0.00078 0.00000 -0.00005 0.00000 -0.00005 -0.00083 D116 3.14030 0.00000 -0.00008 0.00000 -0.00008 3.14022 D117 0.00062 0.00000 0.00006 0.00000 0.00007 0.00069 D118 3.14118 0.00000 -0.00002 0.00000 -0.00002 3.14116 D119 -3.14045 0.00000 0.00009 0.00000 0.00010 -3.14036 D120 0.00010 0.00000 0.00001 0.00000 0.00001 0.00011 D121 3.13178 0.00000 -0.00002 0.00001 -0.00001 3.13177 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00071 D123 -0.00880 0.00000 0.00006 0.00001 0.00007 -0.00873 D124 -3.13986 0.00000 0.00007 0.00000 0.00007 -3.13978 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000688 0.000006 NO RMS Displacement 0.000147 0.000004 NO Predicted change in Energy=-1.567088D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927683 6.677268 2 9 0 -2.006951 10.812362 2.835643 3 9 0 2.412123 9.469352 -0.000036 4 8 0 1.072979 8.393413 4.471289 5 7 0 1.117228 11.169741 5.084410 6 7 0 2.151830 10.906594 5.914606 7 7 0 2.699506 12.551022 4.462304 8 7 0 -0.511403 7.358174 6.486230 9 7 0 3.789837 4.281874 11.978533 10 6 0 3.071501 11.759442 5.503024 11 6 0 1.463912 12.145435 4.227303 12 6 0 -0.104889 10.396142 5.145339 13 6 0 -0.064480 9.169017 4.193467 14 6 0 -1.365212 8.319463 4.372182 15 6 0 -1.373807 7.104271 3.433542 16 6 0 -1.499410 7.859311 5.800376 17 6 0 -2.209274 7.235641 8.040550 18 6 0 -0.890959 7.007082 7.765331 19 6 0 2.997870 4.744223 11.268393 20 6 0 0.109676 6.428948 8.681388 21 6 0 -0.108369 6.398474 10.064221 22 6 0 0.832860 5.843631 10.916352 23 6 0 2.017519 5.316145 10.389592 24 6 0 2.251254 5.348840 9.010497 25 6 0 1.300563 5.902515 8.167313 26 6 0 0.062499 9.652370 2.751390 27 6 0 1.188027 9.325410 1.997187 28 6 0 1.313333 9.799621 0.701618 29 6 0 0.353044 10.600223 0.105832 30 6 0 -0.775500 10.932563 0.846869 31 6 0 -0.899198 10.457746 2.141305 32 1 0 4.042617 11.816786 5.974039 33 1 0 0.794350 12.524860 3.468914 34 1 0 0.904583 7.946431 5.320441 35 1 0 -2.219797 8.957074 4.135871 36 1 0 -2.757789 7.022022 8.945769 37 1 0 -1.011521 6.825633 10.485849 38 1 0 0.658298 5.825514 11.985911 39 1 0 3.169944 4.940301 8.605380 40 1 0 1.475353 5.924141 7.098153 41 1 0 1.961313 8.705363 2.430204 42 1 0 0.485563 10.953748 -0.909401 43 1 0 -1.558806 11.555850 0.432537 44 1 0 -0.946236 11.045151 4.900749 45 1 0 -0.210257 10.061449 6.177648 46 1 0 -0.494656 6.482319 3.614661 47 1 0 -2.270434 6.502944 3.599942 48 1 0 -1.365079 7.426692 2.389972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904241 0.000000 3 F 8.727977 5.419684 0.000000 4 O 4.649166 4.244127 4.789958 0.000000 5 N 5.471875 3.865897 5.515403 2.843566 0.000000 6 N 5.993661 5.175360 6.092324 3.092436 1.352358 7 N 7.660613 5.274438 5.430632 4.464457 2.190560 8 N 2.553182 5.243554 7.421302 2.764412 4.375566 9 N 9.348853 12.642881 13.126086 8.980244 10.105171 10 C 7.269001 5.813996 5.996912 4.048298 2.083787 11 C 6.607199 3.969973 5.092242 3.780215 1.344173 12 C 4.096437 3.020889 5.802514 2.419223 1.447666 13 C 4.035581 2.884000 4.879471 1.404479 2.488596 14 C 2.848918 2.997887 5.891248 2.441325 3.846279 15 C 3.717698 3.808975 5.631726 2.953907 5.045658 16 C 1.733255 4.215180 7.178935 2.944303 4.279993 17 C 1.718008 6.318617 9.539277 4.985303 5.939825 18 C 2.539608 6.326723 8.790567 4.077951 5.343022 19 C 8.191603 11.531774 12.233047 7.951253 9.114041 20 C 3.986073 7.607047 9.482218 4.744683 6.035605 21 C 4.704310 8.679825 10.820002 6.054441 7.004684 22 C 6.078623 9.902054 11.610662 6.935264 7.903155 23 C 6.760616 10.171868 11.195947 6.737066 7.951105 24 C 6.292511 9.279612 9.909299 5.591259 7.112177 25 C 4.975490 7.966991 8.981285 4.462843 6.105863 26 C 5.265228 2.373880 3.622786 2.358833 2.976214 27 C 6.429392 3.622419 2.346920 2.646324 3.596875 28 C 7.599758 4.074800 1.344893 4.030584 4.596145 29 C 7.843576 3.614754 2.351571 4.944242 5.068981 30 C 6.923857 2.342251 3.608210 4.795892 4.647088 31 C 5.599986 1.354613 4.065355 3.685075 3.637963 32 H 8.069596 6.888807 6.622577 4.774567 3.125381 33 H 6.765423 3.343795 4.897646 4.260427 2.133172 34 H 4.126963 4.781716 5.735804 0.974274 3.238928 35 H 2.848870 2.275520 6.230798 3.357468 4.114773 36 H 2.453895 7.229389 10.618138 6.047849 6.865087 37 H 4.432350 8.683924 11.343032 6.555762 7.251095 38 H 6.777327 10.756375 12.649758 7.952082 8.740829 39 H 7.114977 9.724773 9.753963 5.780308 7.444246 40 H 4.914951 7.361395 7.989390 3.627620 5.630251 41 H 6.571660 4.511202 2.587079 2.247771 3.718930 42 H 8.877749 4.500886 2.596538 5.987670 6.030872 43 H 7.363215 2.555098 4.506537 5.765311 5.380535 44 H 4.130802 2.333231 6.146496 3.360562 2.075364 45 H 3.542000 3.867942 6.737302 2.709373 2.045898 46 H 4.208318 4.652223 5.517043 2.616022 5.170131 47 H 3.467247 4.384594 6.609521 3.938468 5.954737 48 H 4.613215 3.474677 4.914454 3.348217 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261254 0.000000 8 N 4.473349 6.432097 0.000000 9 N 9.129139 11.227703 7.624282 0.000000 10 C 1.320055 1.359439 5.759779 9.917774 0.000000 11 C 2.203395 1.321521 5.649999 11.283930 2.088252 12 C 2.438261 3.602038 3.345518 9.962214 3.475051 13 C 3.300534 4.376054 2.955614 9.967305 4.273127 14 C 4.630541 5.868232 2.474321 10.036594 5.726839 15 C 5.748344 6.878759 3.182312 10.375260 6.761223 16 C 4.757156 6.436884 1.302955 8.885033 6.016034 17 C 6.083976 8.071755 2.305144 7.760269 7.402054 18 C 5.281093 7.384896 1.379648 6.862046 6.588175 19 C 8.206926 10.361369 6.482039 1.159860 9.080650 20 C 5.645776 7.873225 2.463315 5.387455 6.876669 21 C 6.530769 8.781769 3.726323 4.831210 7.723734 22 C 7.238145 9.493587 4.871024 3.508706 8.325411 23 C 7.162169 9.377702 5.079524 2.595295 8.155091 24 C 6.362630 8.529854 4.247543 3.509257 7.353298 25 C 5.553391 7.738654 2.868485 4.832013 6.673698 26 C 3.993034 4.275888 4.420602 11.308202 4.589699 27 C 4.333039 4.331967 5.187445 11.481896 4.665070 28 C 5.394785 4.861527 6.538506 12.796382 5.475906 29 C 6.088625 5.318868 7.208858 13.881430 6.153331 30 C 5.852512 5.269388 6.681945 13.747287 6.096140 31 C 4.873196 4.766499 5.351271 12.525953 5.363023 32 H 2.099299 2.151369 6.393799 9.638088 1.080838 33 H 3.231555 2.148750 6.124036 12.220203 3.147838 34 H 3.266684 5.016014 1.926169 8.129197 4.389524 35 H 5.106433 6.101030 3.316516 10.930715 6.141678 36 H 6.955732 8.969579 3.347922 7.718644 8.262945 37 H 6.896180 9.101367 4.065793 5.634878 8.114313 38 H 8.056597 10.295806 5.827842 3.491334 9.113883 39 H 6.623705 8.678102 4.887661 3.492270 7.492329 40 H 5.165582 7.236145 2.525490 5.645527 6.256426 41 H 4.125866 4.411740 4.937670 10.680886 4.472375 42 H 7.024652 6.025616 8.283565 14.883916 6.960992 43 H 6.651573 5.946647 7.440747 14.657036 6.869572 44 H 3.262685 3.968792 4.036908 10.875078 4.124943 45 H 2.522483 4.196081 2.737445 9.113424 3.756093 46 H 5.645161 6.910160 3.002217 9.651589 6.643148 47 H 6.656292 7.875482 3.486584 10.576428 7.732320 48 H 6.074653 6.861061 4.184828 11.331528 6.938808 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346071 1.553553 0.000000 14 C 4.760567 2.549271 1.563837 0.000000 15 C 5.839182 3.921328 2.560274 1.535516 0.000000 16 C 5.443040 2.968041 2.521212 1.506481 2.487522 17 C 7.220749 4.774877 4.810211 3.917146 4.683993 18 C 6.668263 4.355226 4.256201 3.668886 4.359701 19 C 10.329952 8.891743 8.888834 8.909352 9.277192 20 C 7.372316 5.318676 5.261154 4.931389 5.495150 21 C 8.340817 6.338514 6.491809 6.137521 6.787149 22 C 9.211641 7.410083 7.553847 7.333991 7.902598 23 C 9.215177 7.603498 7.587576 7.528082 7.942615 24 C 8.348207 6.779832 6.569639 6.589188 6.879320 25 C 7.384064 5.594668 5.322108 5.229820 5.568219 26 C 3.218331 2.512410 1.526217 2.538103 3.003517 27 C 3.605838 3.567766 2.533156 3.629265 3.682332 28 C 4.237449 4.702536 3.806447 4.778966 4.684980 29 C 4.539629 5.064383 4.351027 5.133811 5.126144 30 C 4.232418 4.383413 3.849073 4.427628 4.658827 31 C 3.575468 3.107884 2.562995 3.125099 3.625042 32 H 3.131903 4.461702 5.200901 6.636402 7.615745 33 H 1.080477 2.854903 3.538961 4.813000 5.838231 34 H 4.374864 2.655330 1.924544 2.488035 3.075822 35 H 4.872753 2.750050 2.166478 1.092111 2.154494 36 H 8.144694 5.732873 5.869231 4.953819 5.683909 37 H 8.578896 6.487801 6.781033 6.303455 7.067102 38 H 10.039243 8.262356 8.510206 8.263367 8.883000 39 H 8.601864 7.243108 6.914371 7.064442 7.216395 40 H 6.851745 5.129273 4.619254 4.608394 4.789551 41 H 3.912936 3.807870 2.725419 3.871171 3.833172 42 H 5.363116 6.108963 5.433882 6.185463 6.094004 43 H 4.887196 5.066487 4.698358 5.102203 5.371853 44 H 2.733673 1.090367 2.190346 2.807900 4.226825 45 H 3.309031 1.090314 2.180518 2.761910 4.198675 46 H 6.023471 4.220533 2.781800 2.169517 1.092033 47 H 6.795339 4.715382 3.510905 2.171525 1.092348 48 H 5.800475 4.242376 2.824863 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734890 6.613659 5.702190 0.000000 20 C 3.596572 2.537510 1.474676 4.227595 0.000000 21 C 4.716929 3.034781 2.503547 3.719583 1.400250 22 C 5.972911 4.411633 3.775461 2.453548 2.420879 23 C 6.316438 5.202715 4.266762 1.435435 2.792160 24 C 5.538486 4.939344 3.764799 2.453791 2.421012 25 C 4.155875 3.756628 2.486851 3.720106 1.399863 26 C 3.866643 6.243136 5.748586 10.258930 6.749633 27 C 4.882213 7.240927 6.555022 10.498479 7.364162 28 C 6.137886 8.534792 7.909059 11.834333 8.745682 29 C 6.585743 8.991420 8.551382 12.879853 9.539336 30 C 5.874193 8.214133 7.955366 12.694173 9.079966 31 C 4.527794 6.848311 6.598244 11.451429 7.747369 32 H 6.812182 8.021440 7.119140 8.896226 7.199067 33 H 5.697753 7.609037 7.193423 11.235020 8.049770 34 H 2.452980 4.195274 3.175506 7.072066 3.772346 35 H 2.120051 4.267313 4.329118 9.790048 5.699087 36 H 3.489709 1.079779 2.208780 6.611397 2.940067 37 H 4.822882 2.753581 2.729226 4.584742 2.161139 38 H 6.859510 5.077135 4.648612 2.675373 3.403673 39 H 6.179930 5.875679 4.633379 2.675760 3.403981 40 H 3.778667 4.023011 2.686507 4.593600 2.150938 41 H 4.904127 7.143519 6.283566 9.740568 6.905645 42 H 7.650932 10.059229 9.629225 13.898509 10.611236 43 H 6.517792 8.773207 8.654893 13.585924 9.854567 44 H 3.356323 5.095683 4.951251 9.787980 6.059498 45 H 2.579469 3.930860 3.509024 8.029985 4.423362 46 H 2.771820 4.805820 4.202439 8.590595 5.102920 47 H 2.697428 4.501066 4.416739 9.468542 5.611729 48 H 3.440357 5.716485 5.412518 10.249748 6.538525 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789245 2.426714 1.399144 0.000000 25 C 2.414400 2.789163 2.407567 1.386120 0.000000 26 C 8.005906 9.042486 8.998171 7.904900 6.702718 27 C 8.678977 9.581255 9.337812 8.132041 7.056864 28 C 10.062175 10.964557 10.698331 9.472413 8.421650 29 C 10.818369 11.820438 11.681083 10.510628 9.378365 30 C 10.293814 11.396427 11.419662 10.343309 9.121421 31 C 8.937321 10.064370 10.147785 9.122065 7.867773 32 H 7.957285 8.390923 8.115200 7.366369 6.878075 33 H 9.046854 10.005230 10.067646 9.182972 8.135518 34 H 5.091728 5.978389 5.818361 4.709301 3.526907 35 H 6.793372 8.061462 8.385716 7.534695 6.162450 36 H 2.942648 4.261991 5.272401 5.281500 4.281298 37 H 1.084397 2.133402 3.385690 3.873407 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147636 40 H 3.395692 3.872715 3.390748 2.142441 1.083569 41 H 8.239147 9.026496 8.651117 7.392603 6.419265 42 H 11.896371 12.887294 12.719933 11.529832 10.419497 43 H 11.021416 12.176202 12.282791 11.252774 9.998147 44 H 6.996790 8.149140 8.469519 7.717638 6.493477 45 H 5.341649 6.429106 6.724684 6.024347 4.851605 46 H 6.461662 7.448820 7.319199 6.159532 4.928044 47 H 6.817063 7.974647 8.117536 7.145050 5.828672 48 H 7.844148 8.946294 8.938138 7.824749 6.542663 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443018 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384310 32 H 5.559812 5.492813 6.270277 7.037672 7.091119 33 H 3.049860 3.543648 3.918443 3.899910 3.446006 34 H 3.196772 3.609147 4.993487 5.876985 5.634937 35 H 2.758460 4.040162 4.998698 5.055756 4.099523 36 H 7.296786 8.316120 9.604952 10.031216 9.209450 37 H 8.304566 9.118348 10.487169 11.128986 10.480101 38 H 10.013799 10.597381 11.981563 12.807314 12.337584 39 H 8.131974 8.174680 9.462000 10.593015 10.567319 40 H 5.898321 6.137674 7.480725 8.486335 8.320408 41 H 2.146037 1.081635 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868860 3.377266 2.162204 1.083386 44 H 2.752659 3.992901 4.928458 4.987717 4.059035 45 H 3.461356 4.469139 5.690060 6.121645 5.430980 46 H 3.332398 3.678425 4.770653 5.476094 5.248259 47 H 4.010175 4.743005 5.666722 5.989920 5.425474 48 H 2.668753 3.205895 3.956668 4.270895 3.875552 31 32 33 34 35 31 C 0.000000 32 H 6.399873 0.000000 33 H 2.983891 4.162722 0.000000 34 H 4.434776 5.025346 4.939869 0.000000 35 H 2.823880 7.125633 4.717945 3.490896 0.000000 36 H 7.845973 8.835523 8.537848 5.235504 5.212387 37 H 9.101444 8.415007 9.218445 5.622196 6.806261 38 H 10.990889 9.137372 10.836926 6.999102 8.928226 39 H 9.422547 7.414281 9.463206 4.995949 8.072192 40 H 7.124775 6.525163 7.563374 2.752398 5.623872 41 H 3.367021 5.154760 4.126654 3.169562 4.522647 42 H 3.386796 7.796102 4.661908 6.930401 6.063040 43 H 2.135603 7.883671 3.961806 6.556507 4.572223 44 H 2.821664 5.161010 2.696169 3.633694 2.562628 45 H 4.113850 4.605389 3.796691 2.539876 3.070301 46 H 4.258926 7.389861 6.180216 2.647863 3.061402 47 H 4.432648 8.586494 6.758220 3.889024 2.512476 48 H 3.076714 7.833367 5.640794 3.742879 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336636 0.000000 38 H 4.726917 2.457380 0.000000 39 H 6.291856 4.957347 4.303482 0.000000 40 H 4.747475 4.298105 4.956559 2.472107 0.000000 41 H 8.219255 8.790025 10.064935 7.332754 5.455374 42 H 11.095142 12.212056 13.878677 11.571452 9.507763 43 H 9.719479 11.124008 13.085593 11.529177 9.238652 44 H 5.985773 7.000138 8.945315 8.242355 6.075970 45 H 4.836375 5.447304 7.241094 6.598924 4.561351 46 H 5.816680 6.899148 8.475761 6.380783 4.040695 47 H 5.393035 7.007476 8.908472 7.556056 5.157850 48 H 6.714304 8.125854 9.936794 8.085782 5.700236 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475716 5.984667 4.538829 0.000000 45 H 4.538504 7.176812 6.087538 1.771950 0.000000 46 H 3.518045 6.435965 6.082684 4.762077 4.411344 47 H 4.911886 6.909367 6.005890 4.906857 4.853026 48 H 3.563917 5.172123 4.573732 4.424101 4.756264 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319090 0.0729733 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765748287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341186101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000049 0.000016 -0.000027 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3664 3556. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000363 0.000002274 0.000001356 2 9 0.000000083 0.000002137 0.000001566 3 9 -0.000001846 -0.000000473 -0.000000586 4 8 -0.000000809 -0.000000292 -0.000000251 5 7 0.000002005 0.000000468 0.000000940 6 7 0.000001296 -0.000002868 0.000000123 7 7 0.000001952 -0.000000931 -0.000001506 8 7 -0.000000365 0.000000551 0.000000187 9 7 -0.000000468 -0.000002940 -0.000001930 10 6 0.000000488 -0.000001146 -0.000001250 11 6 0.000003007 -0.000000675 0.000000368 12 6 0.000001468 0.000000529 0.000000584 13 6 -0.000000447 0.000000157 0.000000534 14 6 -0.000000129 0.000001477 0.000000488 15 6 -0.000001684 0.000001350 0.000000322 16 6 0.000000348 0.000001018 0.000000521 17 6 0.000000646 0.000001156 0.000000769 18 6 -0.000000245 0.000000303 0.000000562 19 6 0.000000828 -0.000002918 -0.000001687 20 6 -0.000000078 -0.000000310 -0.000000458 21 6 0.000000659 -0.000000311 -0.000000048 22 6 0.000000225 -0.000000950 -0.000000650 23 6 -0.000000502 -0.000001719 -0.000000427 24 6 -0.000000612 -0.000001449 -0.000001634 25 6 -0.000000678 -0.000001108 -0.000000879 26 6 -0.000000115 -0.000000192 0.000000437 27 6 -0.000000718 0.000000021 -0.000000268 28 6 -0.000001210 0.000000250 -0.000000356 29 6 -0.000000644 0.000000615 0.000000332 30 6 0.000000019 0.000001488 0.000000243 31 6 -0.000000167 0.000000778 0.000000637 32 1 0.000002236 -0.000002441 -0.000001004 33 1 0.000002043 0.000000086 0.000000515 34 1 -0.000000714 -0.000000122 -0.000000585 35 1 -0.000000265 0.000001890 0.000001030 36 1 0.000000391 0.000001462 0.000000933 37 1 0.000000809 0.000000046 0.000000255 38 1 0.000000887 -0.000001202 -0.000000549 39 1 -0.000000821 -0.000002256 -0.000001656 40 1 -0.000000989 -0.000000978 -0.000000647 41 1 -0.000001131 -0.000000509 -0.000000637 42 1 -0.000001042 0.000000760 0.000000461 43 1 -0.000000192 0.000001944 0.000001163 44 1 0.000001411 0.000000829 0.000000961 45 1 0.000001303 0.000000085 0.000000349 46 1 -0.000001976 0.000000799 0.000000091 47 1 -0.000002016 0.000001837 0.000000731 48 1 -0.000001881 0.000001480 0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003007 RMS 0.000001135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001300 RMS 0.000000251 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 DE= -1.56D-08 DEPred=-1.57D-08 R= 9.98D-01 Trust test= 9.98D-01 RLast= 8.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00001 0.00216 0.00383 0.00421 0.00553 Eigenvalues --- 0.00723 0.00866 0.01015 0.01238 0.01375 Eigenvalues --- 0.01603 0.01700 0.01757 0.01909 0.01948 Eigenvalues --- 0.02020 0.02084 0.02119 0.02125 0.02175 Eigenvalues --- 0.02188 0.02217 0.02253 0.02291 0.02320 Eigenvalues --- 0.02354 0.02434 0.02586 0.02683 0.02757 Eigenvalues --- 0.02827 0.03424 0.03724 0.04313 0.04618 Eigenvalues --- 0.04918 0.05105 0.05352 0.05442 0.05606 Eigenvalues --- 0.05645 0.05822 0.06130 0.06794 0.06993 Eigenvalues --- 0.07903 0.08011 0.08548 0.08845 0.10750 Eigenvalues --- 0.11270 0.12792 0.13264 0.14016 0.14140 Eigenvalues --- 0.14703 0.14748 0.15244 0.15426 0.15578 Eigenvalues --- 0.15733 0.15846 0.15908 0.16149 0.16612 Eigenvalues --- 0.17279 0.17623 0.18253 0.19167 0.19886 Eigenvalues --- 0.20174 0.20937 0.21488 0.21853 0.22445 Eigenvalues --- 0.22772 0.22829 0.23253 0.23700 0.23879 Eigenvalues --- 0.24594 0.24823 0.24948 0.25632 0.26852 Eigenvalues --- 0.28474 0.29076 0.29261 0.29854 0.30976 Eigenvalues --- 0.31591 0.32412 0.32516 0.33675 0.34092 Eigenvalues --- 0.34373 0.34688 0.34734 0.34962 0.35064 Eigenvalues --- 0.35279 0.35362 0.35504 0.35555 0.35638 Eigenvalues --- 0.35647 0.36073 0.36140 0.36289 0.36808 Eigenvalues --- 0.37468 0.38000 0.38779 0.38962 0.39849 Eigenvalues --- 0.41968 0.42739 0.43466 0.43687 0.44376 Eigenvalues --- 0.44975 0.45380 0.46443 0.46599 0.47797 Eigenvalues --- 0.48163 0.48425 0.49004 0.50162 0.50668 Eigenvalues --- 0.51082 0.52255 0.52777 0.54125 0.60316 Eigenvalues --- 0.60950 0.65114 1.25554 Eigenvalue 1 is 7.10D-06 Eigenvector: D75 D76 D72 D35 D38 1 -0.34247 -0.32030 0.17650 -0.16486 -0.15764 D70 D33 D36 D34 D29 1 0.15001 -0.14894 -0.14173 -0.13538 -0.12899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 167 166 165 164 163 RFO step: Lambda=-2.74635152D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.41780 0.00371 0.01555 0.00905 0.55389 Iteration 1 RMS(Cart)= 0.00002285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 -0.00001 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 -0.00001 1.86061 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 -0.00001 1.78571 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00001 0.00001 1.86030 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 -0.00001 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09184 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 0.00000 -0.00001 -0.00001 3.14150 A85 3.14189 0.00000 0.00000 -0.00001 -0.00001 3.14188 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 -0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26447 0.00000 0.00001 0.00000 0.00001 1.26448 D6 -0.84896 0.00000 0.00001 0.00000 0.00001 -0.84895 D7 -2.95000 0.00000 0.00001 0.00000 0.00001 -2.94999 D8 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D9 3.08668 0.00000 -0.00001 0.00000 -0.00001 3.08668 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08134 0.00000 0.00001 0.00000 0.00001 -3.08133 D13 0.06779 0.00000 0.00001 0.00000 0.00001 0.06780 D14 -1.58258 0.00000 0.00000 0.00000 0.00001 -1.58258 D15 2.55898 0.00000 0.00000 0.00001 0.00001 2.55899 D16 0.51528 0.00000 0.00000 0.00000 0.00000 0.51528 D17 1.48604 0.00000 -0.00001 0.00000 0.00000 1.48603 D18 -0.65558 0.00000 -0.00001 0.00001 0.00000 -0.65559 D19 -2.69928 0.00000 -0.00001 0.00000 -0.00001 -2.69929 D20 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13630 0.00000 0.00000 -0.00001 -0.00001 -3.13630 D30 0.95272 0.00000 0.00001 0.00000 0.00001 0.95273 D31 3.07486 0.00000 0.00001 0.00000 0.00001 3.07486 D32 -1.09202 0.00000 0.00001 0.00000 0.00000 -1.09201 D33 3.07681 0.00000 0.00001 0.00000 0.00000 3.07681 D34 -1.08424 0.00000 0.00001 0.00000 0.00000 -1.08424 D35 1.03207 0.00000 0.00001 -0.00001 0.00000 1.03207 D36 -1.11122 0.00000 0.00001 0.00000 0.00000 -1.11122 D37 1.01091 0.00000 0.00001 0.00000 0.00000 1.01091 D38 3.12722 0.00000 0.00001 -0.00001 0.00000 3.12722 D39 -1.04233 0.00000 0.00000 0.00001 0.00001 -1.04232 D40 1.08946 0.00000 0.00000 0.00001 0.00001 1.08947 D41 -3.13060 0.00000 0.00000 0.00001 0.00001 -3.13059 D42 3.12829 0.00000 0.00000 0.00001 0.00002 3.12831 D43 -1.02310 0.00000 0.00000 0.00001 0.00001 -1.02309 D44 1.04002 0.00000 0.00000 0.00001 0.00001 1.04004 D45 1.02373 0.00000 0.00000 0.00001 0.00001 1.02374 D46 -3.12767 0.00000 0.00000 0.00001 0.00001 -3.12766 D47 -1.06454 0.00000 0.00000 0.00001 0.00001 -1.06453 D48 -0.02878 0.00000 -0.00001 0.00001 0.00000 -0.02878 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04346 0.00000 -0.00001 0.00001 0.00000 2.04346 D51 -1.06625 0.00000 -0.00001 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 -0.00001 0.00001 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 -0.00001 -0.00001 1.00705 D55 3.10352 0.00000 0.00000 -0.00001 -0.00001 3.10351 D56 -1.08916 0.00000 0.00000 0.00000 -0.00001 -1.08917 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36969 0.00000 -0.00002 0.00001 -0.00001 2.36968 D64 -0.78749 0.00000 -0.00002 0.00000 -0.00001 -0.78751 D65 -1.76455 0.00000 -0.00002 0.00001 -0.00001 -1.76457 D66 1.36145 0.00000 -0.00002 0.00000 -0.00002 1.36143 D67 0.30966 0.00000 -0.00002 0.00001 -0.00001 0.30965 D68 -2.84752 0.00000 -0.00002 0.00000 -0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00001 0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00001 0.00001 -0.02643 D73 2.83192 0.00000 0.00001 -0.00001 0.00000 2.83192 D74 -0.30746 0.00000 0.00001 -0.00001 0.00001 -0.30745 D75 -0.32087 0.00000 0.00001 -0.00002 -0.00001 -0.32088 D76 2.82294 0.00000 0.00001 -0.00002 -0.00001 2.82294 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00000 0.00001 0.00001 -0.02753 D79 -0.01120 0.00000 0.00000 -0.00001 -0.00001 -0.01121 D80 3.11185 0.00000 0.00000 0.00000 0.00001 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 -0.00001 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14057 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00001 0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 -0.00001 0.00318 D95 -0.00401 0.00000 0.00000 -0.00001 -0.00001 -0.00402 D96 3.14075 0.00000 0.00000 -0.00001 -0.00001 3.14074 D97 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00001 0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00001 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00001 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00001 -0.02213 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00001 0.00001 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 -0.00001 -0.00001 -3.13728 D113 -3.14042 0.00000 0.00000 -0.00001 0.00000 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14023 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13177 0.00000 0.00000 0.00000 -0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.636449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992900 7.927700 6.677264 2 9 0 -2.006953 10.812363 2.835661 3 9 0 2.412099 9.469366 -0.000057 4 8 0 1.072996 8.393427 4.471285 5 7 0 1.117232 11.169752 5.084406 6 7 0 2.151844 10.906603 5.914586 7 7 0 2.699500 12.551039 4.462280 8 7 0 -0.511388 7.358179 6.486232 9 7 0 3.789792 4.281840 11.978568 10 6 0 3.071509 11.759456 5.502992 11 6 0 1.463904 12.145447 4.227297 12 6 0 -0.104879 10.396147 5.145343 13 6 0 -0.064469 9.169025 4.193465 14 6 0 -1.365192 8.319464 4.372180 15 6 0 -1.373770 7.104261 3.433550 16 6 0 -1.499392 7.859319 5.800376 17 6 0 -2.209264 7.235654 8.040548 18 6 0 -0.890949 7.007092 7.765333 19 6 0 2.997840 4.744190 11.268413 20 6 0 0.109676 6.428945 8.681392 21 6 0 -0.108376 6.398474 10.064224 22 6 0 0.832842 5.843616 10.916360 23 6 0 2.017500 5.316121 10.389606 24 6 0 2.251245 5.348822 9.010511 25 6 0 1.300561 5.902502 8.167321 26 6 0 0.062500 9.652376 2.751388 27 6 0 1.188023 9.325424 1.997179 28 6 0 1.313314 9.799633 0.701608 29 6 0 0.353014 10.600225 0.105826 30 6 0 -0.775526 10.932560 0.846872 31 6 0 -0.899207 10.457746 2.141309 32 1 0 4.042631 11.816799 5.973996 33 1 0 0.794332 12.524876 3.468920 34 1 0 0.904597 7.946439 5.320434 35 1 0 -2.219782 8.957067 4.135860 36 1 0 -2.757783 7.022036 8.945765 37 1 0 -1.011529 6.825636 10.485845 38 1 0 0.658271 5.825496 11.985917 39 1 0 3.169937 4.940284 8.605398 40 1 0 1.475357 5.924131 7.098164 41 1 0 1.961314 8.705380 2.430188 42 1 0 0.485520 10.953745 -0.909410 43 1 0 -1.558840 11.555837 0.432543 44 1 0 -0.946228 11.045153 4.900763 45 1 0 -0.210240 10.061443 6.177649 46 1 0 -0.494611 6.482322 3.614679 47 1 0 -2.270390 6.502924 3.599953 48 1 0 -1.365043 7.426672 2.389978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904210 0.000000 3 F 8.727964 5.419682 0.000000 4 O 4.649168 4.244125 4.789962 0.000000 5 N 5.471863 3.865890 5.515411 2.843564 0.000000 6 N 5.993658 5.175350 6.092321 3.092424 1.352357 7 N 7.660603 5.274427 5.430632 4.464452 2.190563 8 N 2.553184 5.243545 7.421310 2.764422 4.375570 9 N 9.348853 12.642892 13.126154 8.980280 10.105216 10 C 7.268998 5.813984 5.996906 4.048286 2.083786 11 C 6.607180 3.969963 5.092250 3.780210 1.344171 12 C 4.096423 3.020886 5.802520 2.419222 1.447665 13 C 4.035574 2.883996 4.879469 1.404479 2.488594 14 C 2.848916 2.997881 5.891236 2.441323 3.846276 15 C 3.717703 3.808990 5.631712 2.953898 5.045655 16 C 1.733256 4.215165 7.178930 2.944306 4.279988 17 C 1.718010 6.318593 9.539276 4.985309 5.939821 18 C 2.539609 6.326707 8.790575 4.077961 5.343024 19 C 8.191603 11.531781 12.233103 7.951283 9.114082 20 C 3.986073 7.607038 9.482239 4.744700 6.035621 21 C 4.704308 8.679812 10.820024 6.054457 7.004698 22 C 6.078622 9.902048 11.610696 6.935287 7.903182 23 C 6.760617 10.171871 11.195992 6.737093 7.951140 24 C 6.292512 9.279617 9.909343 5.591284 7.112209 25 C 4.975491 7.966993 8.981320 4.462867 6.105891 26 C 5.265214 2.373879 3.622783 2.358835 2.976216 27 C 6.429381 3.622417 2.346920 2.646328 3.596877 28 C 7.599742 4.074797 1.344894 4.030587 4.596149 29 C 7.843553 3.614754 2.351571 4.944245 5.068988 30 C 6.923829 2.342252 3.608210 4.795894 4.647094 31 C 5.599961 1.354614 4.065353 3.685076 3.637966 32 H 8.069596 6.888795 6.622566 4.774552 3.125380 33 H 6.765400 3.343788 4.897664 4.260430 2.133172 34 H 4.126963 4.781708 5.735808 0.974275 3.238930 35 H 2.848866 2.275508 6.230777 3.357467 4.114775 36 H 2.453895 7.229362 10.618136 6.047855 6.865084 37 H 4.432344 8.683903 11.343045 6.555772 7.251104 38 H 6.777323 10.756367 12.649793 7.952104 8.740857 39 H 7.114979 9.724780 9.754012 5.780333 7.444277 40 H 4.914953 7.361400 7.989425 3.627645 5.630276 41 H 6.571658 4.511200 2.587078 2.247777 3.718935 42 H 8.877723 4.500885 2.596538 5.987673 6.030882 43 H 7.363182 2.555100 4.506536 5.765313 5.380544 44 H 4.130779 2.333232 6.146503 3.360561 2.075359 45 H 3.541987 3.867937 6.737304 2.709364 2.045901 46 H 4.208324 4.652236 5.517038 2.616006 5.170119 47 H 3.467253 4.384609 6.609505 3.938458 5.954735 48 H 4.613217 3.474706 4.914434 3.348207 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473355 6.432106 0.000000 9 N 9.129198 11.227777 7.624288 0.000000 10 C 1.320057 1.359439 5.759787 9.917850 0.000000 11 C 2.203392 1.321522 5.650000 11.283983 2.088248 12 C 2.438257 3.602038 3.345517 9.962238 3.475049 13 C 3.300527 4.376049 2.955618 9.967333 4.273119 14 C 4.630535 5.868226 2.474322 10.036604 5.726831 15 C 5.748331 6.878751 3.182302 10.375248 6.761208 16 C 4.757154 6.436881 1.302955 8.885037 6.016032 17 C 6.083983 8.071758 2.305144 7.760263 7.402062 18 C 5.281103 7.384906 1.379648 6.862047 6.588188 19 C 8.206980 10.361435 6.482042 1.159860 9.080719 20 C 5.645803 7.873253 2.463315 5.387457 6.876701 21 C 6.530798 8.781799 3.726323 4.831207 7.723770 22 C 7.238187 9.493633 4.871025 3.508701 8.325463 23 C 7.162216 9.377758 5.079527 2.595296 8.155151 24 C 6.362670 8.529904 4.247545 3.509265 7.353349 25 C 5.553425 7.738695 2.868486 4.832020 6.673741 26 C 3.993027 4.275883 4.420605 11.308237 4.589689 27 C 4.333031 4.331960 5.187452 11.481946 4.665057 28 C 5.394780 4.861523 6.538510 12.796437 5.475897 29 C 6.088624 5.318869 7.208859 13.881478 6.153327 30 C 5.852511 5.269389 6.681943 13.747322 6.096137 31 C 4.873192 4.766495 5.351269 12.525981 5.363017 32 H 2.099300 2.151370 6.393807 9.638176 1.080838 33 H 3.231552 2.148747 6.124038 12.220251 3.147833 34 H 3.266683 5.016019 1.926174 8.129230 4.389525 35 H 5.106434 6.101026 3.316519 10.930727 6.141676 36 H 6.955742 8.969584 3.347922 7.718634 8.262957 37 H 6.896205 9.101391 4.065790 5.634874 8.114345 38 H 8.056642 10.295856 5.827843 3.491326 9.113941 39 H 6.623741 8.678152 4.887661 3.492284 7.492377 40 H 5.165610 7.236181 2.525492 5.645536 6.256459 41 H 4.125859 4.411736 4.937682 10.680946 4.472364 42 H 7.024654 6.025621 8.283565 14.883968 6.960992 43 H 6.651577 5.946652 7.440743 14.657067 6.869574 44 H 3.262680 3.968790 4.036902 10.875091 4.124938 45 H 2.522487 4.196089 2.737435 9.113437 3.756099 46 H 5.645136 6.910145 3.002204 9.651573 6.643123 47 H 6.656281 7.875475 3.486568 10.576399 7.732307 48 H 6.074642 6.861055 4.184820 11.331521 6.938794 11 12 13 14 15 11 C 0.000000 12 C 2.522684 0.000000 13 C 3.346065 1.553555 0.000000 14 C 4.760559 2.549271 1.563833 0.000000 15 C 5.839177 3.921331 2.560272 1.535519 0.000000 16 C 5.443031 2.968035 2.521209 1.506482 2.487521 17 C 7.220741 4.774868 4.810209 3.917145 4.683988 18 C 6.668262 4.355221 4.256203 3.668885 4.359691 19 C 10.329999 8.891764 8.888857 8.909358 9.277176 20 C 7.372332 5.318680 5.261164 4.931390 5.495135 21 C 8.340832 6.338517 6.491817 6.137521 6.787135 22 C 9.211670 7.410094 7.553861 7.333994 7.902583 23 C 9.215215 7.603515 7.587596 7.528087 7.942599 24 C 8.348242 6.779847 6.569658 6.589192 6.879302 25 C 7.384093 5.594681 5.322124 5.229822 5.568201 26 C 3.218329 2.512415 1.526216 2.538095 3.003516 27 C 3.605838 3.567770 2.533154 3.629255 3.682324 28 C 4.237453 4.702540 3.806444 4.778953 4.684971 29 C 4.539638 5.064390 4.351025 5.133798 5.126138 30 C 4.232424 4.383419 3.849071 4.427615 4.658828 31 C 3.575468 3.107889 2.562994 3.125088 3.625046 32 H 3.131900 4.461699 5.200891 6.636394 7.615726 33 H 1.080477 2.854902 3.538961 4.812995 5.838235 34 H 4.374864 2.655328 1.924542 2.488027 3.075802 35 H 4.872747 2.750058 2.166476 1.092112 2.154499 36 H 8.144686 5.732864 5.869229 4.953817 5.683904 37 H 8.578903 6.487798 6.781035 6.303452 7.067087 38 H 10.039273 8.262366 8.510220 8.263369 8.882985 39 H 8.601900 7.243124 6.914389 7.064446 7.216376 40 H 6.851771 5.129286 4.619271 4.608397 4.789533 41 H 3.912938 3.807876 2.725420 3.871164 3.833159 42 H 5.363128 6.108970 5.433880 6.185448 6.093996 43 H 4.887206 5.066495 4.698357 5.102191 5.371855 44 H 2.733667 1.090365 2.190348 2.807902 4.226835 45 H 3.309033 1.090313 2.180515 2.761906 4.198668 46 H 6.023459 4.220527 2.781796 2.169518 1.092034 47 H 6.795335 4.715385 3.510903 2.171528 1.092348 48 H 5.800475 4.242385 2.824863 2.173983 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431305 0.000000 18 C 2.226556 1.365993 0.000000 19 C 7.734892 6.613655 5.702190 0.000000 20 C 3.596571 2.537506 1.474675 4.227596 0.000000 21 C 4.716927 3.034776 2.503545 3.719583 1.400251 22 C 5.972911 4.411629 3.775460 2.453547 2.420881 23 C 6.316440 5.202712 4.266763 1.435435 2.792161 24 C 5.538487 4.939342 3.764799 2.453794 2.421013 25 C 4.155875 3.756625 2.486851 3.720109 1.399863 26 C 3.866637 6.243129 5.748586 10.258959 6.749642 27 C 4.882210 7.240926 6.555028 10.498521 7.364178 28 C 6.137880 8.534786 7.909063 11.834378 8.745697 29 C 6.585733 8.991408 8.551380 12.879891 9.539346 30 C 5.874180 8.214116 7.955359 12.694201 9.079969 31 C 4.527782 6.848295 6.598237 11.451451 7.747371 32 H 6.812181 8.021453 7.119156 8.896305 7.199104 33 H 5.697744 7.609024 7.193420 11.235062 8.049782 34 H 2.452977 4.195278 3.175514 7.072094 3.772362 35 H 2.120053 4.267313 4.329119 9.790057 5.699090 36 H 3.489708 1.079779 2.208780 6.611390 2.940063 37 H 4.822876 2.753573 2.729222 4.584743 2.161138 38 H 6.859509 5.077129 4.648610 2.675372 3.403674 39 H 6.179931 5.875677 4.633379 2.675766 3.403981 40 H 3.778669 4.023010 2.686508 4.593604 2.150938 41 H 4.904128 7.143525 6.283579 9.740618 6.905669 42 H 7.650920 10.059215 9.629221 13.898550 10.611246 43 H 6.517777 8.773185 8.654882 13.585947 9.854566 44 H 3.356312 5.095664 4.951238 9.787991 6.059493 45 H 2.579457 3.930849 3.509013 8.029996 4.423360 46 H 2.771819 4.805815 4.202428 8.590574 5.102900 47 H 2.697426 4.501056 4.416722 9.468510 5.611703 48 H 3.440356 5.716480 5.412509 10.249735 6.538512 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407635 1.399691 0.000000 24 C 2.789245 2.426715 1.399145 0.000000 25 C 2.414401 2.789165 2.407570 1.386121 0.000000 26 C 8.005914 9.042502 8.998194 7.904923 6.702737 27 C 8.678993 9.581280 9.337846 8.132074 7.056892 28 C 10.062190 10.964583 10.698367 9.472449 8.421678 29 C 10.818377 11.820457 11.681113 10.510658 9.378388 30 C 10.293814 11.396438 11.419683 10.343330 9.121436 31 C 8.937320 10.064378 10.147802 9.122082 7.867786 32 H 7.957328 8.390985 8.115268 7.366425 6.878120 33 H 9.046863 10.005253 10.067680 9.183005 8.135545 34 H 5.091743 5.978411 5.818387 4.709325 3.526929 35 H 6.793374 8.061468 8.385724 7.534702 6.162455 36 H 2.942642 4.261984 5.272395 5.281496 4.281295 37 H 1.084397 2.133403 3.385692 3.873407 3.401983 38 H 2.146847 1.083861 2.157586 3.408493 3.873001 39 H 3.873220 3.408602 2.157027 1.083982 2.147637 40 H 3.395692 3.872716 3.390750 2.142441 1.083568 41 H 8.239171 9.026531 8.651159 7.392644 6.419300 42 H 11.896380 12.887315 12.719965 11.529864 10.419520 43 H 11.021412 12.176208 12.282808 11.252792 9.998158 44 H 6.996782 8.149140 8.469527 7.717645 6.493483 45 H 5.341646 6.429111 6.724692 6.024351 4.851608 46 H 6.461644 7.448800 7.319177 6.159509 4.928020 47 H 6.817039 7.974619 8.117505 7.145017 5.828641 48 H 7.844136 8.946282 8.938125 7.824734 6.542648 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405789 1.385307 0.000000 29 C 2.825211 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380730 1.390395 0.000000 31 C 1.394882 2.378961 2.720496 2.394065 1.384310 32 H 5.559800 5.492796 6.270263 7.037666 7.091115 33 H 3.049867 3.543657 3.918457 3.899928 3.446021 34 H 3.196772 3.609149 4.993489 5.876986 5.634935 35 H 2.758446 4.040146 4.998677 5.055732 4.099499 36 H 7.296779 8.316118 9.604946 10.031202 9.209430 37 H 8.304566 9.118357 10.487175 11.128985 10.480092 38 H 10.013814 10.597407 11.981589 12.807333 12.337593 39 H 8.131999 8.174717 9.462041 10.593050 10.567345 40 H 5.898342 6.137703 7.480755 8.486359 8.320426 41 H 2.146036 1.081634 2.145992 3.402900 3.867495 42 H 3.908190 3.404878 2.147695 1.083161 2.162223 43 H 3.410125 3.868861 3.377265 2.162204 1.083386 44 H 2.752666 3.992905 4.928463 4.987726 4.059046 45 H 3.461356 4.469138 5.690060 6.121648 5.430983 46 H 3.332399 3.678423 4.770653 5.476098 5.248265 47 H 4.010173 4.742996 5.666712 5.989912 5.425473 48 H 2.668755 3.205884 3.956656 4.270891 3.875559 31 32 33 34 35 31 C 0.000000 32 H 6.399865 0.000000 33 H 2.983899 4.162718 0.000000 34 H 4.434773 5.025345 4.939874 0.000000 35 H 2.823861 7.125631 4.717940 3.490892 0.000000 36 H 7.845956 8.835541 8.537833 5.235510 5.212386 37 H 9.101435 8.415048 9.218445 5.622206 6.806260 38 H 10.990895 9.137440 10.836949 6.999124 8.928231 39 H 9.422567 7.414333 9.463242 4.995970 8.072198 40 H 7.124789 6.525196 7.563401 2.752420 5.623877 41 H 3.367020 5.154744 4.126665 3.169569 4.522635 42 H 3.386793 7.796100 4.661929 6.930402 6.063013 43 H 2.135603 7.883672 3.961823 6.556505 4.572200 44 H 2.821674 5.161006 2.696165 3.633690 2.562639 45 H 4.113851 4.605395 3.796694 2.539866 3.070310 46 H 4.258933 7.389830 6.180217 2.647834 3.061407 47 H 4.432652 8.586477 6.758225 3.889002 2.512484 48 H 3.076726 7.833348 5.640807 3.742860 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336627 0.000000 38 H 4.726908 2.457382 0.000000 39 H 6.291853 4.957347 4.303484 0.000000 40 H 4.747473 4.298104 4.956560 2.472107 0.000000 41 H 8.219262 8.790043 10.064969 7.332798 5.455410 42 H 11.095125 12.212055 13.878697 11.571490 9.507788 43 H 9.719453 11.123994 13.085597 11.529199 9.238667 44 H 5.985753 7.000124 8.945314 8.242364 6.075978 45 H 4.836366 5.447299 7.241100 6.598927 4.561352 46 H 5.816676 6.899130 8.475741 6.380758 4.040670 47 H 5.393026 7.007452 8.908443 7.556023 5.157819 48 H 6.714298 8.125841 9.936781 8.085766 5.700221 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518484 0.000000 44 H 4.475722 5.984678 4.538842 0.000000 45 H 4.538504 7.176816 6.087543 1.771948 0.000000 46 H 3.518035 6.435966 6.082691 4.762079 4.411325 47 H 4.911872 6.909356 6.005891 4.906868 4.853019 48 H 3.563897 5.172116 4.573741 4.424121 4.756263 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319105 0.0729729 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763910093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4339347830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000035 0.000007 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3666 3478. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000823 0.000001579 0.000002032 2 9 0.000000255 0.000001893 0.000000978 3 9 -0.000002092 -0.000000179 -0.000000224 4 8 -0.000001740 -0.000000786 0.000000693 5 7 0.000002216 -0.000000154 0.000001224 6 7 0.000004254 -0.000001259 0.000000377 7 7 0.000000535 -0.000003261 -0.000000270 8 7 -0.000000630 0.000001334 -0.000000830 9 7 -0.000000602 -0.000003030 -0.000002708 10 6 0.000000762 -0.000002144 0.000000210 11 6 0.000002987 0.000002242 -0.000001859 12 6 0.000001086 -0.000001100 -0.000001063 13 6 0.000000348 0.000001018 0.000000603 14 6 -0.000000979 -0.000000346 0.000001291 15 6 -0.000001377 0.000001906 0.000001321 16 6 -0.000000262 0.000001222 -0.000000305 17 6 -0.000000575 0.000002034 0.000000662 18 6 -0.000001033 -0.000000939 0.000000674 19 6 0.000000816 -0.000002458 -0.000000999 20 6 0.000000635 0.000000004 0.000000741 21 6 0.000001106 -0.000001727 -0.000000406 22 6 0.000000145 -0.000000825 -0.000001653 23 6 -0.000000788 -0.000001150 -0.000001534 24 6 -0.000001054 -0.000001796 -0.000000987 25 6 0.000000204 -0.000000680 0.000000261 26 6 -0.000000741 0.000000979 0.000001272 27 6 -0.000000123 -0.000000552 -0.000001103 28 6 -0.000000226 -0.000000507 -0.000001459 29 6 -0.000000964 0.000000741 0.000000405 30 6 -0.000000208 0.000001486 0.000000102 31 6 -0.000000521 0.000001317 0.000001563 32 1 0.000002019 -0.000002419 -0.000001084 33 1 0.000001568 -0.000000252 0.000000309 34 1 0.000000131 0.000000200 -0.000001390 35 1 0.000000055 0.000001307 0.000001147 36 1 0.000000590 0.000001472 0.000000837 37 1 0.000000899 0.000000410 0.000000640 38 1 0.000000990 -0.000001132 -0.000000381 39 1 -0.000001192 -0.000002427 -0.000001463 40 1 -0.000000941 -0.000001076 -0.000001141 41 1 -0.000000877 -0.000000530 -0.000000405 42 1 -0.000000778 0.000000832 0.000000293 43 1 -0.000000111 0.000002084 0.000001383 44 1 0.000000106 0.000001295 0.000000624 45 1 0.000001755 0.000000642 0.000000939 46 1 -0.000002546 0.000001178 -0.000000062 47 1 -0.000002060 0.000001952 0.000000742 48 1 -0.000001864 0.000001602 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004254 RMS 0.000001298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001811 RMS 0.000000441 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= 8.87D-11 DEPred=-3.64D-11 R=-2.44D+00 Trust test=-2.44D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00011 0.00215 0.00375 0.00439 0.00719 Eigenvalues --- 0.00787 0.00878 0.00940 0.01014 0.01409 Eigenvalues --- 0.01638 0.01719 0.01776 0.01921 0.01951 Eigenvalues --- 0.01988 0.02075 0.02104 0.02136 0.02161 Eigenvalues --- 0.02193 0.02222 0.02283 0.02301 0.02345 Eigenvalues --- 0.02355 0.02445 0.02592 0.02699 0.02792 Eigenvalues --- 0.02838 0.03335 0.03605 0.04461 0.04594 Eigenvalues --- 0.04931 0.05009 0.05298 0.05415 0.05568 Eigenvalues --- 0.05669 0.05951 0.06569 0.06740 0.06961 Eigenvalues --- 0.08075 0.08322 0.08680 0.08973 0.10612 Eigenvalues --- 0.11391 0.12050 0.12933 0.13895 0.14492 Eigenvalues --- 0.14716 0.14959 0.15158 0.15431 0.15577 Eigenvalues --- 0.15778 0.15884 0.15912 0.16258 0.16501 Eigenvalues --- 0.17182 0.17947 0.18430 0.19559 0.20142 Eigenvalues --- 0.20334 0.20961 0.21769 0.22121 0.22584 Eigenvalues --- 0.22672 0.23179 0.23293 0.23784 0.23891 Eigenvalues --- 0.24526 0.24822 0.25297 0.25818 0.27704 Eigenvalues --- 0.28700 0.28966 0.29620 0.30490 0.31050 Eigenvalues --- 0.31310 0.32346 0.33456 0.33902 0.34325 Eigenvalues --- 0.34600 0.34735 0.34816 0.35035 0.35253 Eigenvalues --- 0.35336 0.35461 0.35530 0.35583 0.35630 Eigenvalues --- 0.35707 0.36044 0.36105 0.36306 0.37127 Eigenvalues --- 0.37690 0.38100 0.39051 0.39517 0.40168 Eigenvalues --- 0.41798 0.42883 0.43141 0.44051 0.45096 Eigenvalues --- 0.45382 0.45724 0.46023 0.47081 0.47756 Eigenvalues --- 0.47926 0.48550 0.49141 0.50320 0.50953 Eigenvalues --- 0.51524 0.52591 0.52948 0.54133 0.59683 Eigenvalues --- 0.61078 0.65933 1.25889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 168 167 166 165 164 RFO step: Lambda=-8.87253615D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.26871 0.88361 -0.00041 -0.18146 0.02954 Iteration 1 RMS(Cart)= 0.00008130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00001 0.00001 3.24658 R3 2.55985 0.00000 0.00000 0.00002 0.00002 2.55986 R4 2.54148 0.00000 0.00000 -0.00001 -0.00001 2.54147 R5 2.65408 0.00000 0.00000 -0.00002 -0.00002 2.65406 R6 1.84111 0.00000 0.00000 -0.00001 -0.00001 1.84111 R7 2.55558 0.00000 0.00000 0.00000 0.00001 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 -0.00001 -0.00001 2.73568 R10 2.49455 0.00000 0.00000 0.00000 -0.00001 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 -0.00001 -0.00001 2.49730 R13 2.46223 0.00000 0.00000 -0.00001 -0.00001 2.46222 R14 2.60716 0.00000 0.00000 -0.00002 -0.00002 2.60714 R15 2.19182 0.00000 0.00000 0.00000 -0.00001 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00001 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00001 0.00002 0.00002 2.95524 R22 2.88413 0.00000 0.00000 0.00002 0.00002 2.88415 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84684 0.00000 0.00000 0.00000 -0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06364 0.00000 0.00000 0.00000 -0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 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 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 -0.00001 -0.00001 2.71256 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 -0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 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 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00002 0.00002 2.63596 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 -0.00001 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86061 0.00000 0.00000 0.00000 0.00001 1.86062 A3 1.91279 0.00000 0.00000 0.00002 0.00002 1.91281 A4 2.11300 0.00000 0.00000 -0.00001 -0.00001 2.11299 A5 2.25552 0.00000 0.00000 -0.00001 -0.00001 2.25551 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78571 0.00000 0.00000 0.00003 0.00003 1.78575 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 -0.00002 -0.00002 2.00891 A10 2.12277 0.00000 0.00000 0.00001 0.00001 2.12278 A11 2.15147 0.00000 0.00000 0.00001 0.00001 2.15148 A12 1.92894 0.00000 0.00000 -0.00003 -0.00003 1.92891 A13 2.14437 0.00000 0.00000 0.00002 0.00002 2.14439 A14 2.20985 0.00000 0.00001 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90063 0.00000 0.00000 0.00002 0.00002 1.90065 A17 1.86030 0.00000 0.00000 -0.00001 -0.00002 1.86028 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00001 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 -0.00002 -0.00002 1.91351 A22 1.92945 0.00000 0.00000 0.00000 0.00001 1.92946 A23 1.86965 0.00000 0.00000 -0.00001 -0.00001 1.86964 A24 1.91500 0.00000 0.00000 0.00002 0.00001 1.91502 A25 1.90810 0.00000 0.00000 0.00003 0.00003 1.90812 A26 1.92754 0.00000 0.00000 -0.00002 -0.00002 1.92752 A27 1.94413 0.00000 0.00000 0.00002 0.00002 1.94415 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88490 0.00000 0.00000 -0.00002 -0.00002 1.88488 A30 1.91483 0.00000 0.00000 -0.00001 -0.00001 1.91483 A31 1.90222 0.00000 0.00000 0.00000 -0.00001 1.90222 A32 1.88995 0.00000 0.00000 -0.00001 -0.00001 1.88994 A33 1.92286 0.00000 0.00000 -0.00001 -0.00001 1.92284 A34 1.92530 0.00000 0.00000 0.00001 0.00001 1.92531 A35 1.92877 0.00000 0.00000 0.00002 0.00002 1.92879 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 -0.00001 -0.00001 1.89666 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00003 0.00003 2.14643 A41 2.15192 0.00000 0.00000 -0.00003 -0.00003 2.15188 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10973 0.00000 0.00000 -0.00001 0.00000 2.10972 A44 2.24729 0.00000 0.00000 0.00001 0.00001 2.24730 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99296 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20843 0.00000 0.00000 -0.00002 -0.00001 2.20842 A48 2.11336 0.00000 0.00000 0.00000 0.00001 2.11337 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09184 0.00000 0.00000 0.00005 0.00005 2.09189 A58 2.09286 0.00000 0.00000 -0.00004 -0.00004 2.09281 A59 2.09848 0.00000 0.00000 -0.00001 -0.00001 2.09847 A60 2.08788 0.00000 0.00000 0.00001 0.00001 2.08789 A61 2.09572 0.00000 0.00000 -0.00001 -0.00001 2.09571 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 -0.00001 -0.00001 2.10632 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00001 0.00001 2.09158 A66 2.09924 0.00000 0.00000 -0.00001 -0.00001 2.09924 A67 2.13976 0.00000 0.00000 0.00001 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 -0.00001 -0.00002 2.08883 A71 2.10130 0.00000 0.00000 0.00001 0.00001 2.10131 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 -0.00001 -0.00001 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 -0.00001 -0.00001 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00001 0.00001 2.11829 A80 2.08328 0.00000 0.00000 -0.00001 -0.00001 2.08326 A81 2.08376 0.00000 0.00000 0.00000 0.00001 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 -0.00001 2.14767 A84 3.14150 0.00000 0.00001 -0.00003 -0.00002 3.14148 A85 3.14188 0.00000 0.00000 -0.00001 -0.00001 3.14187 D1 0.00026 0.00000 0.00000 -0.00003 -0.00002 0.00023 D2 3.12762 0.00000 0.00000 0.00002 0.00002 3.12764 D3 0.00807 0.00000 0.00000 0.00001 0.00001 0.00808 D4 -3.11310 0.00000 0.00000 0.00006 0.00005 -3.11304 D5 1.26448 0.00000 -0.00001 0.00009 0.00008 1.26456 D6 -0.84895 0.00000 -0.00001 0.00008 0.00007 -0.84888 D7 -2.94999 0.00000 -0.00001 0.00011 0.00010 -2.94989 D8 0.00507 0.00000 0.00000 0.00001 0.00001 0.00508 D9 3.08668 0.00000 0.00001 -0.00002 -0.00001 3.08666 D10 -0.00608 0.00000 0.00000 -0.00001 -0.00001 -0.00609 D11 -3.14014 0.00000 0.00000 0.00001 0.00000 -3.14013 D12 -3.08133 0.00000 -0.00001 0.00002 0.00002 -3.08131 D13 0.06780 0.00000 -0.00001 0.00004 0.00003 0.06783 D14 -1.58258 0.00000 0.00000 -0.00009 -0.00009 -1.58267 D15 2.55899 0.00000 0.00000 -0.00010 -0.00010 2.55889 D16 0.51528 0.00000 0.00000 -0.00011 -0.00011 0.51518 D17 1.48603 0.00000 0.00001 -0.00013 -0.00012 1.48591 D18 -0.65559 0.00000 0.00001 -0.00014 -0.00013 -0.65571 D19 -2.69929 0.00000 0.00001 -0.00015 -0.00013 -2.69942 D20 -0.00261 0.00000 0.00000 -0.00001 -0.00001 -0.00262 D21 3.13200 0.00000 0.00000 -0.00002 -0.00002 3.13198 D22 -0.00086 0.00000 0.00000 0.00000 0.00001 -0.00085 D23 -3.13534 0.00000 0.00000 0.00001 0.00002 -3.13532 D24 0.00412 0.00000 0.00000 0.00001 0.00000 0.00412 D25 3.13782 0.00000 0.00000 -0.00002 -0.00001 3.13781 D26 -0.00853 0.00000 0.00000 0.00003 0.00004 -0.00850 D27 -3.13584 0.00000 0.00000 -0.00001 -0.00001 -3.13585 D28 0.01516 0.00000 0.00000 -0.00003 -0.00003 0.01513 D29 -3.13630 0.00000 0.00001 -0.00007 -0.00006 -3.13636 D30 0.95273 0.00000 -0.00001 0.00002 0.00002 0.95275 D31 3.07486 0.00000 0.00000 0.00002 0.00002 3.07488 D32 -1.09201 0.00000 0.00000 0.00003 0.00002 -1.09199 D33 3.07681 0.00000 -0.00001 0.00004 0.00004 3.07685 D34 -1.08424 0.00000 0.00000 0.00004 0.00004 -1.08420 D35 1.03207 0.00000 0.00000 0.00005 0.00004 1.03211 D36 -1.11122 0.00000 0.00000 0.00005 0.00004 -1.11118 D37 1.01091 0.00000 0.00000 0.00005 0.00004 1.01096 D38 3.12722 0.00000 0.00000 0.00005 0.00005 3.12727 D39 -1.04232 0.00000 -0.00001 0.00006 0.00005 -1.04227 D40 1.08947 0.00000 -0.00001 0.00007 0.00006 1.08953 D41 -3.13059 0.00000 -0.00001 0.00006 0.00005 -3.13054 D42 3.12831 0.00000 -0.00001 0.00007 0.00006 3.12837 D43 -1.02309 0.00000 -0.00001 0.00008 0.00007 -1.02301 D44 1.04004 0.00000 -0.00001 0.00007 0.00006 1.04010 D45 1.02374 0.00000 -0.00001 0.00004 0.00003 1.02377 D46 -3.12766 0.00000 0.00000 0.00005 0.00004 -3.12761 D47 -1.06453 0.00000 0.00000 0.00004 0.00003 -1.06450 D48 -0.02878 0.00000 0.00000 0.00001 0.00001 -0.02877 D49 -3.13849 0.00000 0.00000 0.00001 0.00002 -3.13847 D50 2.04346 0.00000 0.00000 -0.00001 -0.00001 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00002 0.00002 -2.13102 D53 1.04244 0.00000 0.00000 0.00002 0.00002 1.04247 D54 1.00705 0.00000 0.00001 0.00002 0.00002 1.00707 D55 3.10351 0.00000 0.00001 0.00001 0.00002 3.10353 D56 -1.08917 0.00000 0.00000 0.00003 0.00003 -1.08913 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 -0.00001 -0.00001 0.96492 D59 3.05543 0.00000 0.00000 0.00001 0.00001 3.05544 D60 3.08502 0.00000 0.00000 0.00001 0.00001 3.08503 D61 -1.10170 0.00000 0.00000 0.00000 0.00001 -1.10170 D62 0.98880 0.00000 0.00000 0.00002 0.00002 0.98883 D63 2.36968 0.00000 0.00001 -0.00008 -0.00007 2.36961 D64 -0.78751 0.00000 0.00002 -0.00003 -0.00002 -0.78752 D65 -1.76457 0.00000 0.00002 -0.00005 -0.00004 -1.76460 D66 1.36143 0.00000 0.00002 -0.00001 0.00001 1.36145 D67 0.30965 0.00000 0.00001 -0.00006 -0.00005 0.30960 D68 -2.84753 0.00000 0.00002 -0.00002 0.00000 -2.84753 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13764 0.00000 -0.00001 0.00005 0.00004 3.13769 D71 3.10445 0.00000 0.00001 -0.00004 -0.00004 3.10441 D72 -0.02643 0.00000 -0.00001 0.00000 -0.00001 -0.02644 D73 2.83192 0.00000 -0.00001 0.00002 0.00001 2.83194 D74 -0.30745 0.00000 0.00000 0.00001 0.00001 -0.30744 D75 -0.32088 0.00000 0.00001 -0.00002 -0.00002 -0.32089 D76 2.82294 0.00000 0.00001 -0.00003 -0.00002 2.82291 D77 3.13259 0.00000 0.00000 -0.00005 -0.00004 3.13255 D78 -0.02753 0.00000 0.00000 -0.00001 -0.00001 -0.02754 D79 -0.01121 0.00000 0.00000 -0.00004 -0.00004 -0.01124 D80 3.11186 0.00000 -0.00001 0.00000 -0.00001 3.11185 D81 -3.13624 0.00000 0.00000 0.00004 0.00005 -3.13619 D82 -0.00115 0.00000 0.00000 0.00005 0.00004 -0.00111 D83 0.00753 0.00000 0.00000 0.00004 0.00004 0.00757 D84 -3.14057 0.00000 0.00000 0.00004 0.00004 -3.14053 D85 0.00728 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13921 0.00000 -0.00001 0.00002 0.00002 3.13923 D87 -3.11603 0.00000 0.00000 -0.00004 -0.00003 -3.11607 D88 0.01590 0.00000 0.00000 -0.00001 -0.00001 0.01589 D89 3.13797 0.00000 0.00000 0.00006 0.00006 3.13803 D90 0.00040 0.00000 0.00000 0.00004 0.00004 0.00044 D91 0.00602 0.00000 0.00000 0.00003 0.00004 0.00606 D92 -3.13155 0.00000 0.00000 0.00002 0.00002 -3.13153 D93 -3.14158 0.00000 0.00000 -0.00006 -0.00006 3.14155 D94 0.00318 0.00000 0.00000 -0.00002 -0.00001 0.00316 D95 -0.00402 0.00000 0.00001 -0.00005 -0.00004 -0.00406 D96 3.14074 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 -0.00001 -0.00004 -0.00005 3.13836 D100 0.00335 0.00000 0.00000 -0.00004 -0.00004 0.00331 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 -0.00005 -0.00005 0.02716 D103 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00175 D104 3.13863 0.00000 0.00000 -0.00005 -0.00006 3.13857 D105 -0.02213 0.00000 -0.00001 0.00004 0.00003 -0.02210 D106 3.10873 0.00000 0.00000 0.00001 0.00001 3.10874 D107 -3.13280 0.00000 -0.00001 0.00004 0.00004 -3.13276 D108 -0.00193 0.00000 0.00000 0.00002 0.00002 -0.00191 D109 3.13917 0.00000 0.00000 -0.00003 -0.00003 3.13914 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00002 0.00002 0.00235 D112 -3.13728 0.00000 0.00001 0.00004 0.00005 -3.13723 D113 -3.14043 0.00000 0.00000 0.00003 0.00003 -3.14039 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14023 0.00000 0.00000 -0.00002 -0.00003 3.14020 D117 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D118 3.14116 0.00000 0.00000 -0.00002 -0.00003 3.14114 D119 -3.14036 0.00000 0.00000 0.00003 0.00004 -3.14032 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 -0.00004 -0.00004 3.13172 D122 0.00071 0.00000 0.00000 -0.00002 -0.00002 0.00069 D123 -0.00874 0.00000 0.00001 -0.00001 0.00000 -0.00874 D124 -3.13979 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000565 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-1.560074D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992894 7.927745 6.677281 2 9 0 -2.006969 10.812385 2.835664 3 9 0 2.412099 9.469431 -0.000059 4 8 0 1.073040 8.393488 4.471282 5 7 0 1.117218 11.169781 5.084408 6 7 0 2.151821 10.906707 5.914627 7 7 0 2.699454 12.551028 4.462206 8 7 0 -0.511381 7.358233 6.486253 9 7 0 3.789692 4.281541 11.978450 10 6 0 3.071475 11.759544 5.502990 11 6 0 1.463874 12.145411 4.227218 12 6 0 -0.104868 10.396144 5.145376 13 6 0 -0.064445 9.169041 4.193477 14 6 0 -1.365151 8.319428 4.372180 15 6 0 -1.373689 7.104189 3.433589 16 6 0 -1.499393 7.859325 5.800382 17 6 0 -2.209245 7.235740 8.040586 18 6 0 -0.890930 7.007175 7.765355 19 6 0 2.997765 4.743992 11.268336 20 6 0 0.109686 6.429013 8.681412 21 6 0 -0.108354 6.398548 10.064247 22 6 0 0.832834 5.843632 10.916369 23 6 0 2.017451 5.316062 10.389604 24 6 0 2.251200 5.348800 9.010510 25 6 0 1.300551 5.902541 8.167328 26 6 0 0.062498 9.652388 2.751384 27 6 0 1.188026 9.325452 1.997173 28 6 0 1.313300 9.799646 0.701594 29 6 0 0.352982 10.600207 0.105806 30 6 0 -0.775564 10.932530 0.846848 31 6 0 -0.899230 10.457742 2.141298 32 1 0 4.042585 11.816958 5.974014 33 1 0 0.794313 12.524776 3.468804 34 1 0 0.904637 7.946430 5.320389 35 1 0 -2.219749 8.957008 4.135815 36 1 0 -2.757772 7.022116 8.945799 37 1 0 -1.011492 6.825740 10.485875 38 1 0 0.658267 5.825501 11.985925 39 1 0 3.169861 4.940198 8.605392 40 1 0 1.475355 5.924195 7.098170 41 1 0 1.961347 8.705469 2.430216 42 1 0 0.485494 10.953731 -0.909425 43 1 0 -1.558888 11.555802 0.432530 44 1 0 -0.946260 11.045116 4.900844 45 1 0 -0.210161 10.061419 6.177682 46 1 0 -0.494528 6.482274 3.614775 47 1 0 -2.270304 6.502840 3.599981 48 1 0 -1.364920 7.426546 2.389998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904205 0.000000 3 F 8.727979 5.419687 0.000000 4 O 4.649212 4.244145 4.789950 0.000000 5 N 5.471843 3.865892 5.515406 2.843532 0.000000 6 N 5.993660 5.175369 6.092374 3.092456 1.352359 7 N 7.660557 5.274365 5.430527 4.464352 2.190536 8 N 2.553183 5.243544 7.421329 2.764462 4.375546 9 N 9.348832 12.642933 13.126181 8.980305 10.105335 10 C 7.268991 5.813977 5.996911 4.048270 2.083783 11 C 6.607140 3.969903 5.092138 3.780111 1.344172 12 C 4.096392 3.020930 5.802536 2.419194 1.447661 13 C 4.035581 2.884031 4.879472 1.404468 2.488583 14 C 2.848940 2.997941 5.891230 2.441328 3.846288 15 C 3.717743 3.809105 5.631740 2.953911 5.045677 16 C 1.733257 4.215182 7.178950 2.944359 4.279999 17 C 1.718015 6.318586 9.539295 4.985349 5.939783 18 C 2.539608 6.326692 8.790584 4.077985 5.342979 19 C 8.191585 11.531814 12.233131 7.951310 9.114176 20 C 3.986068 7.607033 9.482256 4.744724 6.035598 21 C 4.704312 8.679811 10.820040 6.054481 7.004677 22 C 6.078617 9.902060 11.610723 6.935316 7.903196 23 C 6.760605 10.171899 11.196040 6.737135 7.951198 24 C 6.292490 9.279628 9.909381 5.591312 7.112244 25 C 4.975476 7.966988 8.981339 4.462884 6.105884 26 C 5.265215 2.373898 3.622780 2.358829 2.976225 27 C 6.429393 3.622434 2.346917 2.646318 3.596885 28 C 7.599747 4.074810 1.344886 4.030577 4.596169 29 C 7.843547 3.614763 2.351558 4.944237 5.069018 30 C 6.923817 2.342260 3.608200 4.795893 4.647130 31 C 5.599952 1.354622 4.065350 3.685081 3.637988 32 H 8.069606 6.888796 6.622606 4.774573 3.125382 33 H 6.765350 3.343699 4.897487 4.260304 2.133179 34 H 4.127015 4.781737 5.735777 0.974271 3.238961 35 H 2.848892 2.275543 6.230734 3.357463 4.114795 36 H 2.453899 7.229357 10.618158 6.047899 6.865057 37 H 4.432353 8.683896 11.343054 6.555794 7.251065 38 H 6.777323 10.756383 12.649820 7.952135 8.740876 39 H 7.114956 9.724809 9.754072 5.780375 7.444352 40 H 4.914937 7.361382 7.989432 3.627645 5.630246 41 H 6.571676 4.511210 2.587093 2.247748 3.718887 42 H 8.877719 4.500894 2.596517 5.987660 6.030902 43 H 7.363158 2.555093 4.506531 5.765310 5.380569 44 H 4.130671 2.333289 6.146561 3.360540 2.075374 45 H 3.542001 3.868017 6.737298 2.709317 2.045886 46 H 4.208345 4.652350 5.517119 2.616030 5.170132 47 H 3.467315 4.384713 6.609526 3.938486 5.954760 48 H 4.613274 3.474875 4.914430 3.348190 5.237620 6 7 8 9 10 6 N 0.000000 7 N 2.261242 0.000000 8 N 4.473374 6.432056 0.000000 9 N 9.129370 11.227954 7.624270 0.000000 10 C 1.320053 1.359440 5.759792 9.918062 0.000000 11 C 2.203408 1.321515 5.649950 11.284125 2.088269 12 C 2.438251 3.602008 3.345460 9.962272 3.475040 13 C 3.300558 4.375979 2.955605 9.967339 4.273117 14 C 4.630578 5.868181 2.474292 10.036547 5.726847 15 C 5.748385 6.878707 3.182275 10.375090 6.761231 16 C 4.757200 6.436855 1.302950 8.885014 6.016061 17 C 6.083963 8.071704 2.305146 7.760239 7.402040 18 C 5.281088 7.384846 1.379639 6.862031 6.588169 19 C 8.207124 10.361573 6.482028 1.159858 9.080894 20 C 5.645809 7.873224 2.463311 5.387443 6.876709 21 C 6.530792 8.781780 3.726322 4.831216 7.723773 22 C 7.238224 9.493663 4.871023 3.508725 8.325515 23 C 7.162317 9.377841 5.079528 2.595285 8.155270 24 C 6.362759 8.529952 4.247535 3.509226 7.353448 25 C 5.553468 7.738684 2.868475 4.831989 6.673781 26 C 3.993081 4.275811 4.420603 11.308259 4.589705 27 C 4.333096 4.331875 5.187463 11.481969 4.665076 28 C 5.394851 4.861453 6.538519 12.796463 5.475927 29 C 6.088692 5.318821 7.208857 13.881506 6.153362 30 C 5.852575 5.269354 6.681936 13.747355 6.096172 31 C 4.873243 4.766444 5.351263 12.526014 5.363037 32 H 2.099303 2.151377 6.393843 9.638450 1.080840 33 H 3.231567 2.148744 6.123969 12.220364 3.147850 34 H 3.266777 5.015991 1.926219 8.129251 4.389576 35 H 5.106479 6.100989 3.316498 10.930704 6.141696 36 H 6.955728 8.969548 3.347927 7.718614 8.262946 37 H 6.896170 9.101353 4.065789 5.634899 8.114320 38 H 8.056676 10.295897 5.827842 3.491373 9.113994 39 H 6.623885 8.678248 4.887657 3.492211 7.492534 40 H 5.165638 7.236134 2.525476 5.645494 6.256477 41 H 4.125876 4.411588 4.937698 10.680953 4.472326 42 H 7.024710 6.025562 8.283563 14.883991 6.961013 43 H 6.651622 5.946616 7.440727 14.657096 6.869596 44 H 3.262671 3.968804 4.036799 10.875095 4.124946 45 H 2.522433 4.196054 2.737364 9.113437 3.756058 46 H 5.645183 6.910096 3.002161 9.651364 6.643140 47 H 6.656337 7.875436 3.486556 10.576222 7.732334 48 H 6.074702 6.861013 4.184793 11.331350 6.938818 11 12 13 14 15 11 C 0.000000 12 C 2.522677 0.000000 13 C 3.345994 1.553554 0.000000 14 C 4.760519 2.549293 1.563845 0.000000 15 C 5.839138 3.921364 2.560306 1.535524 0.000000 16 C 5.443007 2.968027 2.521225 1.506479 2.487518 17 C 7.220696 4.774808 4.810205 3.917152 4.684003 18 C 6.668207 4.355146 4.256179 3.668860 4.359664 19 C 10.330110 8.891782 8.888860 8.909307 9.277037 20 C 7.372304 5.318619 5.261144 4.931358 5.495081 21 C 8.340818 6.338460 6.491803 6.137504 6.787093 22 C 9.211697 7.410061 7.553856 7.333970 7.902515 23 C 9.215283 7.603511 7.587604 7.528054 7.942504 24 C 8.348274 6.779822 6.569647 6.589137 6.879190 25 C 7.384075 5.594628 5.322098 5.229767 5.568106 26 C 3.218246 2.512446 1.526228 2.538098 3.003557 27 C 3.605740 3.567792 2.533160 3.629250 3.682348 28 C 4.237370 4.702575 3.806453 4.778948 4.684997 29 C 4.539579 5.064439 4.351038 5.133798 5.126175 30 C 4.232383 4.383479 3.849091 4.427626 4.658882 31 C 3.575409 3.107941 2.563017 3.125108 3.625114 32 H 3.131921 4.461694 5.200911 6.636429 7.615772 33 H 1.080473 2.854907 3.538866 4.812933 5.838171 34 H 4.374839 2.655340 1.924534 2.488004 3.075737 35 H 4.872715 2.750100 2.166476 1.092115 2.154502 36 H 8.144658 5.732816 5.869230 4.953828 5.683914 37 H 8.578877 6.487733 6.781020 6.303447 7.067069 38 H 10.039313 8.262340 8.510219 8.263353 8.882924 39 H 8.601970 7.243128 6.914394 7.064391 7.216249 40 H 6.851717 5.129214 4.619227 4.608323 4.789425 41 H 3.912786 3.807850 2.725403 3.871154 3.833187 42 H 5.363062 6.109014 5.433890 6.185450 6.094039 43 H 4.887166 5.066548 4.698373 5.102205 5.371919 44 H 2.733710 1.090368 2.190348 2.807905 4.226872 45 H 3.309037 1.090313 2.180515 2.761951 4.198697 46 H 6.023416 4.220539 2.781831 2.169512 1.092031 47 H 6.795301 4.715419 3.510937 2.171540 1.092348 48 H 5.800443 4.242447 2.824900 2.174001 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226546 1.365997 0.000000 19 C 7.734872 6.613633 5.702177 0.000000 20 C 3.596562 2.537500 1.474674 4.227585 0.000000 21 C 4.716927 3.034772 2.503549 3.719592 1.400251 22 C 5.972907 4.411614 3.775458 2.453572 2.420877 23 C 6.316433 5.202692 4.266758 1.435427 2.792158 24 C 5.538465 4.939318 3.764784 2.453759 2.421001 25 C 4.155854 3.756614 2.486843 3.720084 1.399862 26 C 3.866649 6.243129 5.748573 10.258978 6.749638 27 C 4.882228 7.240938 6.555029 10.498543 7.364186 28 C 6.137893 8.534796 7.909061 11.834403 8.745704 29 C 6.585737 8.991406 8.551368 12.879915 9.539344 30 C 5.874182 8.214107 7.955342 12.694228 9.079963 31 C 4.527788 6.848287 6.598220 11.451478 7.747365 32 H 6.812234 8.021450 7.119164 8.896536 7.199142 33 H 5.697699 7.608972 7.193353 11.235146 8.049741 34 H 2.453027 4.195332 3.175550 7.072119 3.772396 35 H 2.120048 4.267330 4.329108 9.790037 5.699077 36 H 3.489711 1.079781 2.208793 6.611371 2.940065 37 H 4.822882 2.753571 2.729227 4.584764 2.161138 38 H 6.859510 5.077115 4.648610 2.675415 3.403671 39 H 6.179912 5.875653 4.633366 2.675703 3.403971 40 H 3.778638 4.023006 2.686501 4.593572 2.150941 41 H 4.904151 7.143542 6.283582 9.740628 6.905675 42 H 7.650925 10.059214 9.629209 13.898570 10.611243 43 H 6.517770 8.773165 8.654855 13.585969 9.854551 44 H 3.356246 5.095533 4.951106 9.787975 6.059383 45 H 2.579475 3.930803 3.508926 8.029980 4.423273 46 H 2.771805 4.805806 4.202377 8.590386 5.102815 47 H 2.697429 4.501094 4.416715 9.468356 5.611662 48 H 3.440363 5.716505 5.412486 10.249585 6.538457 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407629 1.399688 0.000000 24 C 2.789234 2.426709 1.399147 0.000000 25 C 2.414402 2.789167 2.407574 1.386116 0.000000 26 C 8.005913 9.042512 8.998220 7.904932 6.702729 27 C 8.679001 9.581299 9.337883 8.132097 7.056897 28 C 10.062199 10.964603 10.698406 9.472474 8.421684 29 C 10.818379 11.820471 11.681145 10.510674 9.378384 30 C 10.293814 11.396450 11.419712 10.343341 9.121429 31 C 8.937319 10.064389 10.147830 9.122093 7.867778 32 H 7.957353 8.391066 8.115433 7.366576 6.878205 33 H 9.046842 10.005268 10.067725 9.183009 8.135502 34 H 5.091785 5.978453 5.818430 4.709342 3.526937 35 H 6.793380 8.061469 8.385716 7.534666 6.162416 36 H 2.942648 4.261973 5.272375 5.281474 4.281290 37 H 1.084399 2.133401 3.385688 3.873398 3.401984 38 H 2.146843 1.083860 2.157579 3.408486 3.873002 39 H 3.873208 3.408593 2.157021 1.083981 2.147633 40 H 3.395697 3.872721 3.390757 2.142442 1.083570 41 H 8.239174 9.026541 8.651190 7.392666 6.419308 42 H 11.896379 12.887326 12.719995 11.529878 10.419515 43 H 11.021402 12.176211 12.282829 11.252795 9.998143 44 H 6.996672 8.149058 8.469482 7.717585 6.493393 45 H 5.341571 6.429053 6.724653 6.024283 4.851516 46 H 6.461566 7.448693 7.319043 6.159362 4.927894 47 H 6.817012 7.974557 8.117405 7.144902 5.828552 48 H 7.844096 8.946213 8.938024 7.824610 6.542543 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405790 1.385307 0.000000 29 C 2.825212 2.428902 1.384945 0.000000 30 C 2.443024 2.785970 2.380731 1.390395 0.000000 31 C 1.394892 2.378969 2.720502 2.394068 1.384311 32 H 5.559839 5.492848 6.270323 7.037722 7.091164 33 H 3.049731 3.543498 3.918307 3.899808 3.445927 34 H 3.196761 3.609125 4.993464 5.876967 5.634930 35 H 2.758416 4.040108 4.998635 5.055692 4.099471 36 H 7.296783 8.316134 9.604958 10.031202 9.209424 37 H 8.304562 9.118361 10.487179 11.128981 10.480087 38 H 10.013828 10.597428 11.981612 12.807351 12.337611 39 H 8.132026 8.174759 9.462086 10.593086 10.567375 40 H 5.898316 6.137693 7.480746 8.486340 8.320401 41 H 2.146026 1.081633 2.146001 3.402903 3.867497 42 H 3.908189 3.404872 2.147687 1.083159 2.162224 43 H 3.410127 3.868863 3.377269 2.162211 1.083386 44 H 2.752720 3.992960 4.928540 4.987822 4.059150 45 H 3.461383 4.469142 5.690079 6.121691 5.431050 46 H 3.332468 3.678490 4.770725 5.476176 5.248350 47 H 4.010204 4.743014 5.666727 5.989933 5.425508 48 H 2.668800 3.205884 3.956663 4.270931 3.875639 31 32 33 34 35 31 C 0.000000 32 H 6.399900 0.000000 33 H 2.983788 4.162735 0.000000 34 H 4.434777 5.025429 4.939817 0.000000 35 H 2.823840 7.125666 4.717885 3.490884 0.000000 36 H 7.845951 8.835546 8.537801 5.235569 5.212411 37 H 9.101429 8.415037 9.218418 5.622254 6.806280 38 H 10.990912 9.137518 10.836980 6.999171 8.928244 39 H 9.422596 7.414555 9.463276 4.995989 8.072161 40 H 7.124766 6.525263 7.563318 2.752391 5.623815 41 H 3.367022 5.154748 4.126468 3.169524 4.522599 42 H 3.386795 7.796140 4.661807 6.930378 6.062978 43 H 2.135597 7.883702 3.961745 6.556500 4.572176 44 H 2.821757 5.161009 2.696243 3.633689 2.562662 45 H 4.113914 4.605350 3.796724 2.539863 3.070405 46 H 4.259022 7.389875 6.180149 2.647741 3.061402 47 H 4.432703 8.586527 6.758165 3.888959 2.512492 48 H 3.076828 7.833390 5.640750 3.742774 2.474050 36 37 38 39 40 36 H 0.000000 37 H 2.336641 0.000000 38 H 4.726899 2.457381 0.000000 39 H 6.291827 4.957338 4.303472 0.000000 40 H 4.747476 4.298109 4.956564 2.472108 0.000000 41 H 8.219281 8.790039 10.064979 7.332842 5.455407 42 H 11.095126 12.212049 13.878712 11.571523 9.507767 43 H 9.719434 11.123978 13.085606 11.529222 9.238636 44 H 5.985630 6.999997 8.945237 8.242339 6.075878 45 H 4.836337 5.447227 7.241054 6.598881 4.561238 46 H 5.816659 6.899075 8.475638 6.380596 4.040536 47 H 5.393055 7.007454 8.908388 7.555884 5.157724 48 H 6.714322 8.125829 9.936722 8.085622 5.700096 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950475 2.518498 0.000000 44 H 4.475726 5.984772 4.538937 0.000000 45 H 4.538452 7.176855 6.087612 1.771953 0.000000 46 H 3.518110 6.436052 6.082782 4.762096 4.411308 47 H 4.911903 6.909385 6.005938 4.906894 4.853063 48 H 3.563890 5.172163 4.573846 4.424214 4.756319 46 47 48 46 H 0.000000 47 H 1.775957 0.000000 48 H 1.774629 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319128 0.0729723 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765968638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341404320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000151 0.000052 -0.000061 Rot= 1.000000 -0.000002 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3004 2533. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2954 903. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001439 0.000000207 0.000001706 2 9 0.000005960 -0.000001804 -0.000001789 3 9 0.000002828 -0.000003025 -0.000003191 4 8 0.000004503 -0.000007474 0.000000039 5 7 -0.000003656 -0.000004364 0.000001143 6 7 -0.000001587 -0.000001773 -0.000000785 7 7 0.000013881 0.000008456 -0.000004122 8 7 0.000003555 -0.000003847 -0.000001591 9 7 0.000004454 -0.000006576 0.000000509 10 6 -0.000002209 0.000000623 -0.000004863 11 6 0.000008248 -0.000004147 0.000009855 12 6 -0.000003927 -0.000001404 -0.000002824 13 6 -0.000006096 -0.000001313 -0.000004247 14 6 -0.000008299 0.000005535 -0.000002156 15 6 0.000001686 0.000004999 0.000000622 16 6 0.000001565 0.000007323 -0.000002442 17 6 0.000000350 0.000002095 -0.000004137 18 6 -0.000005749 -0.000002404 0.000009944 19 6 -0.000003612 0.000001947 0.000004360 20 6 0.000001425 0.000002353 -0.000000497 21 6 -0.000004048 -0.000000214 -0.000003586 22 6 0.000002993 -0.000004516 0.000004590 23 6 0.000000935 -0.000000469 -0.000012458 24 6 0.000000234 -0.000005949 -0.000000926 25 6 -0.000000892 0.000001030 -0.000000979 26 6 -0.000006759 0.000005567 0.000002874 27 6 -0.000001874 0.000001338 0.000001391 28 6 -0.000002280 0.000001481 0.000002511 29 6 -0.000003021 0.000001699 0.000001168 30 6 -0.000001067 0.000002328 0.000003656 31 6 0.000000718 -0.000001662 0.000006420 32 1 0.000000957 -0.000002661 -0.000002743 33 1 0.000000361 0.000000028 -0.000001066 34 1 -0.000000478 0.000000710 0.000002319 35 1 0.000001153 0.000000543 0.000000889 36 1 0.000002294 0.000002495 0.000000253 37 1 0.000002412 0.000000403 0.000000178 38 1 0.000000319 -0.000001054 0.000000540 39 1 -0.000000332 -0.000001437 -0.000001979 40 1 -0.000001729 -0.000001995 0.000000468 41 1 -0.000000602 -0.000002411 -0.000002309 42 1 -0.000001547 0.000000892 -0.000001477 43 1 0.000000344 0.000001742 -0.000000011 44 1 0.000002182 0.000001948 0.000000930 45 1 0.000000195 -0.000000379 0.000000174 46 1 -0.000000875 -0.000001124 0.000000300 47 1 -0.000002025 0.000003146 0.000001678 48 1 -0.000002328 0.000003115 0.000001660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013881 RMS 0.000003574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010048 RMS 0.000002359 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= 3.49D-09 DEPred=-1.56D-10 R=-2.24D+01 Trust test=-2.24D+01 RLast= 4.82D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00136 0.00221 0.00365 0.00442 0.00510 Eigenvalues --- 0.00622 0.00892 0.00971 0.01392 0.01561 Eigenvalues --- 0.01684 0.01741 0.01906 0.01925 0.01944 Eigenvalues --- 0.02048 0.02084 0.02120 0.02138 0.02158 Eigenvalues --- 0.02191 0.02246 0.02269 0.02309 0.02322 Eigenvalues --- 0.02384 0.02458 0.02591 0.02658 0.02751 Eigenvalues --- 0.02830 0.03342 0.03581 0.04376 0.04584 Eigenvalues --- 0.04981 0.05049 0.05280 0.05415 0.05571 Eigenvalues --- 0.05622 0.05865 0.06505 0.06652 0.06902 Eigenvalues --- 0.07949 0.08141 0.08393 0.08900 0.11380 Eigenvalues --- 0.11933 0.12599 0.13339 0.14116 0.14541 Eigenvalues --- 0.14677 0.14895 0.15161 0.15558 0.15688 Eigenvalues --- 0.15754 0.15884 0.15915 0.16212 0.16904 Eigenvalues --- 0.17329 0.18182 0.18441 0.19337 0.19669 Eigenvalues --- 0.20882 0.21403 0.21771 0.22202 0.22484 Eigenvalues --- 0.22776 0.23230 0.23383 0.23684 0.23903 Eigenvalues --- 0.24613 0.24844 0.25383 0.27079 0.27506 Eigenvalues --- 0.28433 0.28881 0.29656 0.30400 0.31227 Eigenvalues --- 0.31661 0.32649 0.33552 0.33923 0.34293 Eigenvalues --- 0.34567 0.34638 0.34711 0.34977 0.35305 Eigenvalues --- 0.35332 0.35426 0.35527 0.35577 0.35652 Eigenvalues --- 0.35755 0.36009 0.36149 0.36452 0.37160 Eigenvalues --- 0.37437 0.38096 0.38976 0.39558 0.40020 Eigenvalues --- 0.42424 0.43035 0.43496 0.44162 0.44820 Eigenvalues --- 0.45499 0.45867 0.46593 0.47093 0.47713 Eigenvalues --- 0.47995 0.48789 0.49255 0.50104 0.50505 Eigenvalues --- 0.51441 0.52634 0.53023 0.54302 0.60646 Eigenvalues --- 0.61501 0.64989 1.26069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 169 168 167 166 165 RFO step: Lambda=-2.69036725D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01669 0.23501 0.67403 0.00375 0.07051 Iteration 1 RMS(Cart)= 0.00010534 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 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24658 0.00000 -0.00001 0.00000 -0.00001 3.24657 R3 2.55986 -0.00001 -0.00002 0.00000 -0.00002 2.55985 R4 2.54147 0.00001 0.00001 0.00000 0.00001 2.54148 R5 2.65406 0.00001 0.00002 0.00000 0.00002 2.65408 R6 1.84111 0.00000 0.00001 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73568 0.00000 0.00001 0.00000 0.00001 2.73569 R10 2.49454 0.00001 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00001 0.00001 0.00000 0.00001 2.49731 R13 2.46222 0.00001 0.00001 0.00000 0.00001 2.46223 R14 2.60714 0.00001 0.00002 0.00000 0.00002 2.60716 R15 2.19181 0.00001 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95524 -0.00001 -0.00002 0.00000 -0.00002 2.95522 R22 2.88415 -0.00001 -0.00002 0.00000 -0.00002 2.88413 R23 2.90172 -0.00001 -0.00001 0.00000 -0.00001 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06380 0.00000 -0.00001 0.00000 -0.00001 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 -0.00001 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71256 0.00001 0.00001 0.00000 0.00002 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61938 0.00000 0.00001 0.00000 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63596 -0.00001 -0.00002 0.00000 -0.00002 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00001 0.00000 0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91281 -0.00001 -0.00002 0.00000 -0.00002 1.91279 A4 2.11299 0.00000 0.00001 0.00000 0.00001 2.11300 A5 2.25551 0.00000 0.00001 0.00000 0.00001 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78575 -0.00001 -0.00003 0.00000 -0.00003 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00891 0.00001 0.00002 0.00000 0.00002 2.00893 A10 2.12278 0.00000 -0.00001 0.00000 -0.00001 2.12277 A11 2.15148 0.00000 -0.00001 0.00000 -0.00001 2.15146 A12 1.92891 0.00001 0.00002 0.00000 0.00003 1.92894 A13 2.14439 -0.00001 -0.00002 0.00000 -0.00002 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90065 0.00000 -0.00002 0.00000 -0.00002 1.90063 A17 1.86028 0.00000 0.00001 0.00000 0.00001 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 -0.00001 1.89709 A21 1.91351 0.00000 0.00002 0.00000 0.00003 1.91353 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86964 0.00000 0.00001 0.00000 0.00000 1.86964 A24 1.91502 0.00000 -0.00002 0.00000 -0.00001 1.91500 A25 1.90812 0.00000 -0.00003 0.00000 -0.00003 1.90809 A26 1.92752 0.00000 0.00002 0.00000 0.00002 1.92754 A27 1.94415 0.00000 -0.00002 0.00000 -0.00002 1.94413 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88488 0.00000 0.00002 0.00000 0.00002 1.88490 A30 1.91483 0.00000 0.00001 0.00000 0.00001 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00001 0.00000 0.00000 1.88995 A33 1.92284 0.00000 0.00001 0.00000 0.00001 1.92286 A34 1.92531 0.00000 -0.00001 0.00000 -0.00001 1.92530 A35 1.92879 0.00000 -0.00002 0.00000 -0.00002 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89666 0.00000 0.00001 0.00000 0.00001 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14643 0.00000 -0.00003 0.00000 -0.00003 2.14640 A41 2.15188 0.00000 0.00003 0.00000 0.00004 2.15192 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00000 2.10973 A44 2.24730 0.00000 -0.00001 0.00000 -0.00001 2.24729 A45 1.99296 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20842 0.00000 0.00002 0.00000 0.00002 2.20844 A48 2.11337 0.00000 0.00000 0.00000 -0.00001 2.11336 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10028 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09189 -0.00001 -0.00005 0.00000 -0.00004 2.09185 A58 2.09281 0.00001 0.00004 0.00000 0.00004 2.09285 A59 2.09847 0.00000 0.00001 0.00000 0.00001 2.09848 A60 2.08789 0.00000 -0.00001 0.00000 -0.00001 2.08788 A61 2.09571 0.00000 0.00001 0.00000 0.00001 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10632 0.00000 0.00001 0.00000 0.00001 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 -0.00001 0.00000 -0.00001 2.09157 A66 2.09924 0.00000 0.00001 0.00000 0.00001 2.09924 A67 2.13976 0.00000 -0.00001 0.00000 -0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08883 0.00000 0.00001 0.00000 0.00001 2.08884 A71 2.10131 0.00000 -0.00001 0.00000 -0.00001 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00001 0.00000 0.00001 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00001 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11829 0.00000 -0.00001 0.00000 -0.00001 2.11828 A80 2.08326 0.00000 0.00001 0.00000 0.00001 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14148 0.00000 0.00003 -0.00001 0.00002 3.14150 A85 3.14187 0.00000 0.00002 0.00000 0.00001 3.14189 D1 0.00023 0.00000 0.00003 0.00000 0.00002 0.00026 D2 3.12764 0.00000 -0.00001 -0.00001 -0.00003 3.12761 D3 0.00808 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11304 0.00000 -0.00005 0.00000 -0.00005 -3.11310 D5 1.26456 0.00000 -0.00008 -0.00001 -0.00010 1.26446 D6 -0.84888 0.00000 -0.00008 -0.00002 -0.00009 -0.84897 D7 -2.94989 0.00000 -0.00010 -0.00001 -0.00012 -2.95001 D8 0.00508 0.00000 -0.00001 0.00000 -0.00001 0.00508 D9 3.08666 0.00000 0.00002 -0.00001 0.00001 3.08667 D10 -0.00609 0.00000 0.00001 0.00000 0.00001 -0.00608 D11 -3.14013 0.00000 -0.00001 -0.00001 -0.00001 -3.14015 D12 -3.08131 0.00000 -0.00002 0.00002 -0.00001 -3.08132 D13 0.06783 0.00000 -0.00004 0.00001 -0.00003 0.06781 D14 -1.58267 0.00000 0.00009 0.00000 0.00009 -1.58258 D15 2.55889 0.00000 0.00009 0.00000 0.00009 2.55898 D16 0.51518 0.00000 0.00010 0.00000 0.00010 0.51528 D17 1.48591 0.00000 0.00012 -0.00002 0.00010 1.48601 D18 -0.65571 0.00000 0.00013 -0.00002 0.00011 -0.65561 D19 -2.69942 0.00000 0.00014 -0.00002 0.00012 -2.69931 D20 -0.00262 0.00000 0.00001 -0.00001 0.00000 -0.00262 D21 3.13198 0.00000 0.00002 0.00000 0.00002 3.13199 D22 -0.00085 0.00000 -0.00001 0.00001 0.00000 -0.00085 D23 -3.13532 0.00000 -0.00002 0.00000 -0.00002 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13781 0.00000 0.00001 0.00000 0.00002 3.13783 D26 -0.00850 0.00000 -0.00003 0.00000 -0.00003 -0.00853 D27 -3.13585 0.00000 0.00001 0.00001 0.00002 -3.13583 D28 0.01513 0.00000 0.00003 0.00000 0.00002 0.01515 D29 -3.13636 0.00000 0.00006 0.00000 0.00007 -3.13629 D30 0.95275 0.00000 -0.00002 -0.00001 -0.00003 0.95272 D31 3.07488 0.00000 -0.00002 -0.00001 -0.00003 3.07485 D32 -1.09199 0.00000 -0.00002 -0.00001 -0.00003 -1.09202 D33 3.07685 0.00000 -0.00004 -0.00001 -0.00004 3.07681 D34 -1.08420 0.00000 -0.00004 -0.00001 -0.00005 -1.08425 D35 1.03211 0.00000 -0.00004 -0.00001 -0.00005 1.03206 D36 -1.11118 0.00000 -0.00004 -0.00001 -0.00005 -1.11123 D37 1.01096 0.00000 -0.00004 -0.00001 -0.00005 1.01090 D38 3.12727 0.00000 -0.00005 -0.00001 -0.00005 3.12721 D39 -1.04227 0.00000 -0.00006 0.00000 -0.00005 -1.04233 D40 1.08953 0.00000 -0.00007 0.00000 -0.00007 1.08946 D41 -3.13054 0.00000 -0.00006 0.00000 -0.00005 -3.13059 D42 3.12837 0.00000 -0.00007 0.00000 -0.00007 3.12830 D43 -1.02301 0.00000 -0.00008 0.00000 -0.00008 -1.02310 D44 1.04010 0.00000 -0.00007 0.00000 -0.00007 1.04003 D45 1.02377 0.00000 -0.00004 0.00000 -0.00004 1.02373 D46 -3.12761 0.00000 -0.00005 0.00000 -0.00005 -3.12766 D47 -1.06450 0.00000 -0.00004 0.00000 -0.00004 -1.06454 D48 -0.02877 0.00000 -0.00001 -0.00001 -0.00002 -0.02879 D49 -3.13847 0.00000 -0.00002 -0.00001 -0.00002 -3.13850 D50 2.04345 0.00000 0.00001 -0.00001 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 -0.00001 -0.00001 -1.06626 D52 -2.13102 0.00000 -0.00002 -0.00001 -0.00002 -2.13104 D53 1.04247 0.00000 -0.00002 0.00000 -0.00003 1.04244 D54 1.00707 0.00000 -0.00002 0.00000 -0.00001 1.00706 D55 3.10353 0.00000 -0.00001 0.00000 -0.00001 3.10352 D56 -1.08913 0.00000 -0.00003 0.00000 -0.00003 -1.08916 D57 -1.13154 0.00000 0.00001 0.00000 0.00001 -1.13153 D58 0.96492 0.00000 0.00001 0.00000 0.00001 0.96494 D59 3.05544 0.00000 -0.00001 0.00000 0.00000 3.05544 D60 3.08503 0.00000 -0.00001 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10169 D62 0.98883 0.00000 -0.00002 0.00000 -0.00002 0.98881 D63 2.36961 0.00000 0.00007 0.00002 0.00009 2.36970 D64 -0.78752 0.00000 0.00003 0.00001 0.00004 -0.78748 D65 -1.76460 0.00000 0.00004 0.00002 0.00006 -1.76454 D66 1.36145 0.00000 0.00000 0.00001 0.00001 1.36146 D67 0.30960 0.00000 0.00005 0.00002 0.00007 0.30968 D68 -2.84753 0.00000 0.00001 0.00001 0.00002 -2.84751 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13769 0.00000 -0.00005 -0.00001 -0.00005 3.13763 D71 3.10441 0.00000 0.00004 0.00000 0.00004 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83194 0.00000 -0.00001 0.00002 0.00001 2.83194 D74 -0.30744 0.00000 -0.00001 0.00002 0.00001 -0.30743 D75 -0.32089 0.00000 0.00003 0.00003 0.00006 -0.32084 D76 2.82291 0.00000 0.00003 0.00003 0.00006 2.82297 D77 3.13255 0.00000 0.00004 0.00000 0.00005 3.13260 D78 -0.02754 0.00000 0.00000 0.00000 0.00001 -0.02753 D79 -0.01124 0.00000 0.00004 0.00000 0.00004 -0.01120 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13619 0.00000 -0.00004 0.00000 -0.00004 -3.13624 D82 -0.00111 0.00000 -0.00004 0.00000 -0.00005 -0.00116 D83 0.00757 0.00000 -0.00004 0.00000 -0.00004 0.00753 D84 -3.14053 0.00000 -0.00004 0.00000 -0.00004 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13923 0.00000 -0.00002 0.00000 -0.00002 3.13921 D87 -3.11607 0.00000 0.00004 0.00000 0.00004 -3.11603 D88 0.01589 0.00000 0.00001 0.00000 0.00001 0.01590 D89 3.13803 0.00000 -0.00006 0.00000 -0.00006 3.13797 D90 0.00044 0.00000 -0.00004 0.00000 -0.00004 0.00040 D91 0.00606 0.00000 -0.00003 0.00000 -0.00003 0.00602 D92 -3.13153 0.00000 -0.00002 0.00000 -0.00002 -3.13155 D93 3.14155 0.00000 0.00006 0.00000 0.00006 -3.14158 D94 0.00316 0.00000 0.00002 0.00000 0.00002 0.00318 D95 -0.00406 0.00000 0.00005 0.00000 0.00005 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13836 0.00000 0.00004 0.00000 0.00004 3.13840 D100 0.00331 0.00000 0.00004 0.00000 0.00004 0.00335 D101 -3.10966 0.00000 0.00001 0.00000 0.00001 -3.10966 D102 0.02716 0.00000 0.00005 0.00000 0.00005 0.02721 D103 0.00175 0.00000 0.00001 0.00000 0.00001 0.00176 D104 3.13857 0.00000 0.00006 0.00000 0.00005 3.13862 D105 -0.02210 0.00000 -0.00004 0.00000 -0.00003 -0.02214 D106 3.10874 0.00000 -0.00002 0.00000 -0.00002 3.10872 D107 -3.13276 0.00000 -0.00004 0.00000 -0.00004 -3.13280 D108 -0.00191 0.00000 -0.00002 0.00000 -0.00002 -0.00194 D109 3.13914 0.00000 0.00003 0.00000 0.00003 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00235 0.00000 -0.00002 0.00000 -0.00002 0.00234 D112 -3.13723 0.00000 -0.00004 0.00000 -0.00004 -3.13727 D113 -3.14039 0.00000 -0.00003 0.00000 -0.00003 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14020 0.00000 0.00002 0.00000 0.00002 3.14022 D117 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14114 0.00000 0.00002 0.00000 0.00002 3.14116 D119 -3.14032 0.00000 -0.00003 0.00000 -0.00003 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13172 0.00000 0.00004 0.00000 0.00004 3.13176 D122 0.00069 0.00000 0.00002 0.00000 0.00002 0.00071 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13977 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 0.000686 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-3.610551D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992919 7.927672 6.677262 2 9 0 -2.006959 10.812366 2.835653 3 9 0 2.412105 9.469369 -0.000048 4 8 0 1.072976 8.393411 4.471278 5 7 0 1.117243 11.169733 5.084411 6 7 0 2.151843 10.906575 5.914608 7 7 0 2.699544 12.550979 4.462284 8 7 0 -0.511400 7.358185 6.486234 9 7 0 3.789833 4.281904 11.978557 10 6 0 3.071524 11.759407 5.503015 11 6 0 1.463945 12.145410 4.227291 12 6 0 -0.104879 10.396143 5.145340 13 6 0 -0.064481 9.169020 4.193465 14 6 0 -1.365212 8.319469 4.372184 15 6 0 -1.373809 7.104276 3.433544 16 6 0 -1.499407 7.859317 5.800377 17 6 0 -2.209280 7.235624 8.040542 18 6 0 -0.890962 7.007078 7.765331 19 6 0 2.997871 4.744244 11.268408 20 6 0 0.109673 6.428948 8.681390 21 6 0 -0.108395 6.398436 10.064219 22 6 0 0.832834 5.843599 10.916354 23 6 0 2.017517 5.316159 10.389604 24 6 0 2.251275 5.348892 9.010513 25 6 0 1.300584 5.902558 8.167324 26 6 0 0.062492 9.652373 2.751388 27 6 0 1.188018 9.325420 1.997180 28 6 0 1.313317 9.799633 0.701611 29 6 0 0.353023 10.600233 0.105830 30 6 0 -0.775519 10.932569 0.846871 31 6 0 -0.899210 10.457748 2.141307 32 1 0 4.042642 11.816741 5.974028 33 1 0 0.794390 12.524836 3.468897 34 1 0 0.904585 7.946436 5.320435 35 1 0 -2.219798 8.957080 4.135875 36 1 0 -2.757799 7.021993 8.945755 37 1 0 -1.011566 6.825559 10.485840 38 1 0 0.658252 5.825452 11.985909 39 1 0 3.169985 4.940388 8.605404 40 1 0 1.475391 5.924211 7.098168 41 1 0 1.961308 8.705376 2.430194 42 1 0 0.485538 10.953759 -0.909403 43 1 0 -1.558829 11.555854 0.432545 44 1 0 -0.946223 11.045157 4.900753 45 1 0 -0.210248 10.061447 6.177648 46 1 0 -0.494659 6.482323 3.614666 47 1 0 -2.270438 6.502950 3.599944 48 1 0 -1.365079 7.426696 2.389974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904237 0.000000 3 F 8.727978 5.419683 0.000000 4 O 4.649170 4.244127 4.789960 0.000000 5 N 5.471889 3.865911 5.515400 2.843565 0.000000 6 N 5.993670 5.175372 6.092327 3.092434 1.352358 7 N 7.660629 5.274456 5.430594 4.464435 2.190561 8 N 2.553183 5.243550 7.421310 2.764415 4.375556 9 N 9.348854 12.642881 13.126116 8.980259 10.105156 10 C 7.269011 5.814009 5.996900 4.048285 2.083785 11 C 6.607217 3.969992 5.092210 3.780197 1.344174 12 C 4.096451 3.020894 5.802511 2.419223 1.447666 13 C 4.035585 2.884001 4.879471 1.404478 2.488596 14 C 2.848916 2.997883 5.891249 2.441321 3.846279 15 C 3.717688 3.808975 5.631729 2.953899 5.045657 16 C 1.733257 4.215175 7.178936 2.944302 4.279990 17 C 1.718008 6.318615 9.539283 4.985310 5.939839 18 C 2.539608 6.326721 8.790577 4.077959 5.343025 19 C 8.191605 11.531773 12.233071 7.951265 9.114026 20 C 3.986073 7.607045 9.482232 4.744693 6.035603 21 C 4.704308 8.679833 10.820029 6.054465 7.004709 22 C 6.078622 9.902061 11.610691 6.935288 7.903173 23 C 6.760618 10.171867 11.195969 6.737078 7.951094 24 C 6.292514 9.279602 9.909309 5.591255 7.112137 25 C 4.975493 7.966980 8.981291 4.462836 6.105825 26 C 5.265228 2.373881 3.622785 2.358832 2.976219 27 C 6.429394 3.622420 2.346920 2.646325 3.596873 28 C 7.599757 4.074800 1.344892 4.030585 4.596146 29 C 7.843573 3.614754 2.351570 4.944242 5.068988 30 C 6.923852 2.342252 3.608209 4.795892 4.647100 31 C 5.599982 1.354614 4.065354 3.685074 3.637976 32 H 8.069604 6.888820 6.622567 4.774554 3.125379 33 H 6.765444 3.343816 4.897597 4.260405 2.133173 34 H 4.126969 4.781714 5.735807 0.974273 3.238916 35 H 2.848868 2.275514 6.230797 3.357466 4.114778 36 H 2.453894 7.229388 10.618143 6.047857 6.865106 37 H 4.432345 8.683940 11.343065 6.555794 7.251146 38 H 6.777323 10.756387 12.649795 7.952112 8.740863 39 H 7.114982 9.724757 9.753966 5.780294 7.444184 40 H 4.914958 7.361377 7.989384 3.627594 5.630185 41 H 6.571665 4.511203 2.587079 2.247773 3.718921 42 H 8.877745 4.500886 2.596536 5.987670 6.030879 43 H 7.363207 2.555097 4.506536 5.765311 5.380550 44 H 4.130819 2.333237 6.146489 3.360561 2.075365 45 H 3.542015 3.867943 6.737301 2.709374 2.045897 46 H 4.208305 4.652224 5.517054 2.616012 5.170125 47 H 3.467233 4.384590 6.609523 3.938462 5.954737 48 H 4.613207 3.474681 4.914452 3.348204 5.237580 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473331 6.432080 0.000000 9 N 9.129117 11.227676 7.624285 0.000000 10 C 1.320055 1.359439 5.759759 9.917745 0.000000 11 C 2.203396 1.321520 5.649986 11.283910 2.088248 12 C 2.438259 3.602038 3.345512 9.962207 3.475048 13 C 3.300533 4.376042 2.955614 9.967312 4.273120 14 C 4.630536 5.868224 2.474322 10.036600 5.726830 15 C 5.748337 6.878742 3.182316 10.375270 6.761209 16 C 4.757148 6.436876 1.302955 8.885035 6.016023 17 C 6.083985 8.071771 2.305144 7.760269 7.402064 18 C 5.281090 7.384896 1.379649 6.862047 6.588171 19 C 8.206903 10.361343 6.482041 1.159860 9.080622 20 C 5.645767 7.873217 2.463316 5.387456 6.876658 21 C 6.530794 8.781798 3.726326 4.831209 7.723761 22 C 7.238162 9.493607 4.871026 3.508705 8.325429 23 C 7.162150 9.377681 5.079526 2.595296 8.155068 24 C 6.362575 8.529794 4.247542 3.509261 7.353234 25 C 5.553338 7.738599 2.868484 4.832016 6.673639 26 C 3.993040 4.275878 4.420603 11.308213 4.589697 27 C 4.333042 4.331938 5.187451 11.481916 4.665058 28 C 5.394792 4.861502 6.538511 12.796405 5.475901 29 C 6.088637 5.318860 7.208860 13.881448 6.153336 30 C 5.852527 5.269395 6.681945 13.747298 6.096152 31 C 4.873209 4.766507 5.351269 12.525960 5.363033 32 H 2.099298 2.151369 6.393776 9.638052 1.080838 33 H 3.231555 2.148748 6.124026 12.220185 3.147834 34 H 3.266668 5.015986 1.926173 8.129210 4.389500 35 H 5.106433 6.101031 3.316516 10.930718 6.141677 36 H 6.955747 8.969604 3.347922 7.718644 8.262964 37 H 6.896233 9.101429 4.065797 5.634875 8.114373 38 H 8.056633 10.295850 5.827845 3.491331 9.113925 39 H 6.623623 8.678009 4.887659 3.492274 7.492231 40 H 5.165497 7.236055 2.525487 5.645530 6.256330 41 H 4.125860 4.411694 4.937679 10.680911 4.472350 42 H 7.024665 6.025608 8.283567 14.883935 6.960998 43 H 6.651591 5.946664 7.440745 14.657044 6.869590 44 H 3.262685 3.968800 4.036903 10.875069 4.124944 45 H 2.522479 4.196085 2.737434 9.113414 3.756092 46 H 5.645149 6.910136 3.002219 9.651600 6.643127 47 H 6.656286 7.875469 3.486591 10.576441 7.732307 48 H 6.074647 6.861043 4.184831 11.331538 6.938794 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346062 1.553553 0.000000 14 C 4.760562 2.549272 1.563835 0.000000 15 C 5.839171 3.921329 2.560272 1.535517 0.000000 16 C 5.443036 2.968041 2.521210 1.506481 2.487521 17 C 7.220766 4.774891 4.810217 3.917145 4.683982 18 C 6.668266 4.355232 4.256206 3.668887 4.359698 19 C 10.329933 8.891737 8.888839 8.909356 9.277199 20 C 7.372312 5.318677 5.261159 4.931391 5.495150 21 C 8.340845 6.338537 6.491827 6.137526 6.787144 22 C 9.211661 7.410099 7.553863 7.333997 7.902596 23 C 9.215162 7.603494 7.587582 7.528086 7.942621 24 C 8.348159 6.779806 6.569631 6.589189 6.879331 25 C 7.384020 5.594642 5.322098 5.229820 5.568229 26 C 3.218322 2.512411 1.526217 2.538100 3.003515 27 C 3.605812 3.567764 2.533156 3.629265 3.682334 28 C 4.237427 4.702534 3.806447 4.778965 4.684982 29 C 4.539622 5.064384 4.351027 5.133809 5.126144 30 C 4.232425 4.383416 3.849073 4.427624 4.658825 31 C 3.575477 3.107888 2.562995 3.125093 3.625038 32 H 3.131899 4.461699 5.200893 6.636392 7.615729 33 H 1.080477 2.854904 3.538948 4.812995 5.838220 34 H 4.374841 2.655323 1.924542 2.488034 3.075820 35 H 4.872758 2.750055 2.166478 1.092111 2.154495 36 H 8.144718 5.732890 5.869238 4.953817 5.683896 37 H 8.578952 6.487843 6.781060 6.303462 7.067092 38 H 10.039281 8.262384 8.510228 8.263374 8.882996 39 H 8.601790 7.243068 6.914354 7.064442 7.216412 40 H 6.851670 5.129227 4.619231 4.608392 4.789568 41 H 3.912897 3.807866 2.725420 3.871174 3.833177 42 H 5.363109 6.108963 5.433882 6.185460 6.094004 43 H 4.887212 5.066491 4.698358 5.102199 5.371850 44 H 2.733681 1.090367 2.190346 2.807903 4.226829 45 H 3.309035 1.090314 2.180518 2.761908 4.198672 46 H 6.023454 4.220530 2.781798 2.169516 1.092033 47 H 6.795332 4.715384 3.510903 2.171526 1.092348 48 H 5.800464 4.242377 2.824859 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734891 6.613660 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716931 3.034776 2.503546 3.719584 1.400250 22 C 5.972913 4.411631 3.775461 2.453550 2.420880 23 C 6.316440 5.202715 4.266763 1.435436 2.792161 24 C 5.538485 4.939347 3.764799 2.453791 2.421012 25 C 4.155874 3.756631 2.486852 3.720107 1.399863 26 C 3.866641 6.243139 5.748590 10.258938 6.749639 27 C 4.882214 7.240933 6.555031 10.498495 7.364173 28 C 6.137886 8.534796 7.909067 11.834351 8.745693 29 C 6.585741 8.991421 8.551387 12.879867 9.539343 30 C 5.874190 8.214132 7.955368 12.694182 9.079970 31 C 4.527789 6.848310 6.598245 11.451434 7.747372 32 H 6.812170 8.021449 7.119134 8.896191 7.199053 33 H 5.697751 7.609056 7.193428 11.235004 8.049768 34 H 2.452980 4.195282 3.175516 7.072076 3.772357 35 H 2.120050 4.267311 4.329118 9.790049 5.699087 36 H 3.489709 1.079779 2.208780 6.611399 2.940067 37 H 4.822884 2.753571 2.729225 4.584743 2.161139 38 H 6.859512 5.077130 4.648611 2.675375 3.403673 39 H 6.179930 5.875684 4.633380 2.675759 3.403981 40 H 3.778666 4.023018 2.686509 4.593600 2.150938 41 H 4.904131 7.143528 6.283578 9.740588 6.905660 42 H 7.650929 10.059229 9.629228 13.898523 10.611244 43 H 6.517786 8.773203 8.654892 13.585929 9.854568 44 H 3.356325 5.095698 4.951257 9.787972 6.059498 45 H 2.579465 3.930876 3.509028 8.029976 4.423361 46 H 2.771816 4.805805 4.202433 8.590602 5.102917 47 H 2.697430 4.501052 4.416735 9.468551 5.611729 48 H 3.440356 5.716476 5.412515 10.249754 6.538525 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005923 9.042503 8.998179 7.904895 6.702712 27 C 8.679000 9.581279 9.337828 8.132043 7.056864 28 C 10.062198 10.964581 10.698348 9.472418 8.421652 29 C 10.818388 11.820458 11.681095 10.510629 9.378364 30 C 10.293828 11.396442 11.419670 10.343306 9.121416 31 C 8.937334 10.064383 10.147790 9.122059 7.867765 32 H 7.957311 8.390940 8.115171 7.366295 6.878007 33 H 9.046882 10.005250 10.067634 9.182929 8.135479 34 H 5.091750 5.978410 5.818372 4.709298 3.526901 35 H 6.793375 8.061465 8.385718 7.534694 6.162448 36 H 2.942640 4.261986 5.272401 5.281505 4.281304 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083982 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239174 9.026524 8.651137 7.392609 6.419269 42 H 11.896390 12.887314 12.719947 11.529835 10.419496 43 H 11.021427 12.176213 12.282796 11.252769 9.998140 44 H 6.996810 8.149154 8.469513 7.717613 6.493454 45 H 5.341672 6.429121 6.724676 6.024317 4.851575 46 H 6.461653 7.448816 7.319204 6.159544 4.928054 47 H 6.817053 7.974641 8.117544 7.145068 5.828690 48 H 7.844144 8.946294 8.938143 7.824757 6.542669 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443020 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559810 5.492803 6.270273 7.037680 7.091133 33 H 3.049841 3.543607 3.918404 3.899887 3.446004 34 H 3.196771 3.609148 4.993489 5.876986 5.634936 35 H 2.758457 4.040161 4.998696 5.055751 4.099517 36 H 7.296789 8.316126 9.604956 10.031216 9.209449 37 H 8.304592 9.118379 10.487199 11.129011 10.480123 38 H 10.013823 10.597412 11.981594 12.807341 12.337605 39 H 8.131963 8.174675 9.461998 10.593010 10.567310 40 H 5.898303 6.137661 7.480715 8.486323 8.320394 41 H 2.146037 1.081635 2.145994 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162205 1.083386 44 H 2.752658 3.992896 4.928453 4.987714 4.059036 45 H 3.461356 4.469138 5.690059 6.121645 5.430982 46 H 3.332400 3.678432 4.770661 5.476100 5.248262 47 H 4.010171 4.743006 5.666722 5.989916 5.425468 48 H 2.668749 3.205892 3.956666 4.270893 3.875551 31 32 33 34 35 31 C 0.000000 32 H 6.399884 0.000000 33 H 2.983894 4.162718 0.000000 34 H 4.434774 5.025320 4.939846 0.000000 35 H 2.823873 7.125631 4.717951 3.490895 0.000000 36 H 7.845973 8.835540 8.537875 5.235514 5.212385 37 H 9.101465 8.415068 9.218500 5.622226 6.806267 38 H 10.990908 9.137415 10.836964 6.999129 8.928231 39 H 9.422534 7.414168 9.463139 4.995936 8.072190 40 H 7.124757 6.525058 7.563308 2.752372 5.623868 41 H 3.367021 5.154736 4.126605 3.169566 4.522649 42 H 3.386795 7.796111 4.661885 6.930401 6.063035 43 H 2.135603 7.883690 3.961817 6.556506 4.572216 44 H 2.821667 5.161010 2.696181 3.633689 2.562635 45 H 4.113851 4.605387 3.796697 2.539870 3.070302 46 H 4.258926 7.389838 6.180199 2.647859 3.061402 47 H 4.432642 8.586479 6.758213 3.889024 2.512477 48 H 3.076711 7.833351 5.640781 3.742873 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336617 0.000000 38 H 4.726908 2.457380 0.000000 39 H 6.291863 4.957346 4.303482 0.000000 40 H 4.747484 4.298105 4.956559 2.472107 0.000000 41 H 8.219264 8.790059 10.064970 7.332752 5.455363 42 H 11.095141 12.212081 13.878704 11.571448 9.507752 43 H 9.719474 11.124025 13.085610 11.529166 9.238638 44 H 5.985792 7.000177 8.945339 8.242318 6.075931 45 H 4.836395 5.447349 7.241122 6.598880 4.561300 46 H 5.816662 6.899133 8.475753 6.380802 4.040714 47 H 5.393017 7.007454 8.908459 7.556086 5.157882 48 H 6.714292 8.125847 9.936791 8.085795 5.700247 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475710 5.984664 4.538831 0.000000 45 H 4.538502 7.176811 6.087539 1.771949 0.000000 46 H 3.518056 6.435971 6.082686 4.762078 4.411337 47 H 4.911891 6.909363 6.005883 4.906862 4.853024 48 H 3.563916 5.172122 4.573731 4.424107 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729733 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4769033771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4344471263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000167 -0.000066 0.000076 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3670 3471. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2210 1157. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000262 0.000001894 0.000001082 2 9 0.000000635 0.000001684 0.000001201 3 9 -0.000001314 -0.000000628 -0.000000834 4 8 -0.000000140 -0.000000252 -0.000000146 5 7 0.000001710 -0.000000179 -0.000000187 6 7 0.000001513 -0.000000807 -0.000000432 7 7 0.000002292 -0.000001297 -0.000000005 8 7 -0.000000424 0.000000220 0.000000112 9 7 -0.000000067 -0.000003219 -0.000002068 10 6 0.000002502 -0.000002015 -0.000000568 11 6 0.000001183 -0.000001153 -0.000000114 12 6 0.000001010 0.000000450 0.000000494 13 6 -0.000000316 0.000000677 -0.000000090 14 6 -0.000000356 0.000001258 0.000000777 15 6 -0.000001663 0.000001435 0.000000454 16 6 -0.000000739 0.000000911 0.000000849 17 6 0.000000351 0.000001337 0.000000942 18 6 0.000000059 0.000000566 0.000000242 19 6 -0.000000352 -0.000002189 -0.000001468 20 6 -0.000000032 -0.000000397 -0.000000391 21 6 0.000000482 -0.000000210 0.000000087 22 6 0.000000569 -0.000001165 -0.000000509 23 6 0.000000157 -0.000002008 -0.000001380 24 6 -0.000000501 -0.000001747 -0.000000922 25 6 -0.000000666 -0.000001038 -0.000000802 26 6 -0.000000328 0.000000420 0.000000031 27 6 -0.000000934 -0.000000040 -0.000000136 28 6 -0.000001383 0.000000169 0.000000036 29 6 -0.000000635 0.000000643 0.000000091 30 6 -0.000000475 0.000001268 0.000001135 31 6 -0.000000285 0.000001469 0.000000770 32 1 0.000002292 -0.000002397 -0.000000980 33 1 0.000001703 0.000000097 0.000000414 34 1 -0.000000520 -0.000000471 -0.000000228 35 1 -0.000000302 0.000001891 0.000000988 36 1 0.000000362 0.000001499 0.000001023 37 1 0.000000923 0.000000096 0.000000294 38 1 0.000000866 -0.000001113 -0.000000515 39 1 -0.000001106 -0.000002193 -0.000001662 40 1 -0.000000953 -0.000000916 -0.000000846 41 1 -0.000001095 -0.000000575 -0.000000678 42 1 -0.000001025 0.000000837 0.000000251 43 1 -0.000000033 0.000001887 0.000001135 44 1 0.000001407 0.000000918 0.000000909 45 1 0.000001362 0.000000220 0.000000355 46 1 -0.000002039 0.000000758 0.000000021 47 1 -0.000002009 0.000001912 0.000000768 48 1 -0.000001944 0.000001494 0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003219 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 0.000000485 RMS 0.000000100 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 DE= -3.66D-09 DEPred=-3.61D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00090 0.00279 0.00410 0.00530 0.00778 Eigenvalues --- 0.00842 0.00937 0.01226 0.01403 0.01566 Eigenvalues --- 0.01633 0.01770 0.01883 0.01914 0.01956 Eigenvalues --- 0.02008 0.02095 0.02103 0.02151 0.02200 Eigenvalues --- 0.02216 0.02245 0.02256 0.02330 0.02383 Eigenvalues --- 0.02491 0.02582 0.02643 0.02755 0.02802 Eigenvalues --- 0.02885 0.03298 0.03494 0.04395 0.04633 Eigenvalues --- 0.04874 0.05035 0.05254 0.05432 0.05578 Eigenvalues --- 0.05670 0.05768 0.06788 0.06873 0.07168 Eigenvalues --- 0.08100 0.08370 0.08753 0.09069 0.11227 Eigenvalues --- 0.11995 0.12983 0.13772 0.14082 0.14226 Eigenvalues --- 0.14712 0.15035 0.15314 0.15543 0.15719 Eigenvalues --- 0.15797 0.15854 0.15913 0.16341 0.17111 Eigenvalues --- 0.17318 0.17918 0.18634 0.19765 0.20331 Eigenvalues --- 0.20403 0.21530 0.21653 0.22233 0.22595 Eigenvalues --- 0.22792 0.22977 0.23185 0.23677 0.23847 Eigenvalues --- 0.24716 0.24844 0.25702 0.27182 0.28122 Eigenvalues --- 0.28530 0.29229 0.29358 0.30491 0.31439 Eigenvalues --- 0.31816 0.32693 0.33574 0.33850 0.34266 Eigenvalues --- 0.34397 0.34691 0.34796 0.34951 0.35174 Eigenvalues --- 0.35328 0.35510 0.35543 0.35613 0.35645 Eigenvalues --- 0.35816 0.36082 0.36287 0.36662 0.36807 Eigenvalues --- 0.37463 0.38094 0.38754 0.38921 0.40532 Eigenvalues --- 0.42547 0.43083 0.43606 0.44395 0.44473 Eigenvalues --- 0.45998 0.46094 0.46642 0.47013 0.48002 Eigenvalues --- 0.48228 0.48962 0.49654 0.50601 0.50934 Eigenvalues --- 0.51454 0.52425 0.53586 0.54587 0.60782 Eigenvalues --- 0.61200 0.64683 1.26183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 170 169 168 167 166 RFO step: Lambda=-5.75730689D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.72832 0.01183 0.08957 0.17141 -0.00114 Iteration 1 RMS(Cart)= 0.00002325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26446 0.00000 0.00000 0.00001 0.00001 1.26448 D6 -0.84897 0.00000 0.00001 0.00001 0.00001 -0.84896 D7 -2.95001 0.00000 0.00000 0.00001 0.00002 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00001 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00001 0.00000 0.06781 D14 -1.58258 0.00000 0.00000 0.00000 0.00000 -1.58259 D15 2.55898 0.00000 0.00000 0.00000 0.00000 2.55898 D16 0.51528 0.00000 0.00000 0.00000 0.00000 0.51528 D17 1.48601 0.00000 0.00000 -0.00001 0.00000 1.48601 D18 -0.65561 0.00000 0.00000 -0.00001 0.00000 -0.65561 D19 -2.69931 0.00000 0.00000 -0.00001 0.00000 -2.69931 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00000 0.00000 0.00001 0.95273 D31 3.07485 0.00000 0.00000 0.00000 0.00001 3.07486 D32 -1.09202 0.00000 0.00000 0.00000 0.00001 -1.09202 D33 3.07681 0.00000 0.00000 0.00001 0.00001 3.07681 D34 -1.08425 0.00000 0.00000 0.00000 0.00001 -1.08424 D35 1.03206 0.00000 0.00000 0.00000 0.00001 1.03207 D36 -1.11123 0.00000 0.00000 0.00001 0.00001 -1.11122 D37 1.01090 0.00000 0.00000 0.00001 0.00001 1.01091 D38 3.12721 0.00000 0.00000 0.00001 0.00001 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 0.00000 -0.00001 -0.00001 1.00705 D55 3.10352 0.00000 0.00000 -0.00001 -0.00001 3.10351 D56 -1.08916 0.00000 0.00000 -0.00001 -0.00001 -1.08917 D57 -1.13153 0.00000 0.00000 -0.00001 -0.00001 -1.13154 D58 0.96494 0.00000 0.00000 -0.00001 -0.00001 0.96493 D59 3.05544 0.00000 0.00000 -0.00001 -0.00001 3.05543 D60 3.08502 0.00000 0.00000 -0.00001 -0.00001 3.08501 D61 -1.10169 0.00000 0.00000 -0.00001 -0.00001 -1.10171 D62 0.98881 0.00000 0.00000 -0.00001 -0.00001 0.98880 D63 2.36970 0.00000 -0.00001 -0.00002 -0.00002 2.36968 D64 -0.78748 0.00000 0.00000 -0.00001 -0.00002 -0.78750 D65 -1.76454 0.00000 -0.00001 -0.00002 -0.00002 -1.76456 D66 1.36146 0.00000 0.00000 -0.00002 -0.00002 1.36144 D67 0.30968 0.00000 -0.00001 -0.00002 -0.00002 0.30965 D68 -2.84751 0.00000 0.00000 -0.00001 -0.00002 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83194 0.00000 -0.00001 0.00000 0.00000 2.83194 D74 -0.30743 0.00000 -0.00001 0.00000 0.00000 -0.30743 D75 -0.32084 0.00000 -0.00001 0.00000 0.00000 -0.32084 D76 2.82297 0.00000 -0.00001 0.00000 0.00000 2.82297 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.412406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927703 6.677276 2 9 0 -2.006959 10.812357 2.835642 3 9 0 2.412118 9.469358 -0.000038 4 8 0 1.072981 8.393426 4.471293 5 7 0 1.117228 11.169756 5.084407 6 7 0 2.151829 10.906611 5.914605 7 7 0 2.699518 12.551010 4.462271 8 7 0 -0.511398 7.358181 6.486236 9 7 0 3.789822 4.281849 11.978540 10 6 0 3.071504 11.759446 5.503006 11 6 0 1.463921 12.145431 4.227281 12 6 0 -0.104888 10.396155 5.145339 13 6 0 -0.064479 9.169028 4.193470 14 6 0 -1.365207 8.319470 4.372187 15 6 0 -1.373793 7.104274 3.433551 16 6 0 -1.499403 7.859323 5.800382 17 6 0 -2.209270 7.235652 8.040555 18 6 0 -0.890957 7.007086 7.765336 19 6 0 2.997861 4.744202 11.268396 20 6 0 0.109675 6.428945 8.681392 21 6 0 -0.108383 6.398445 10.064223 22 6 0 0.832843 5.843595 10.916354 23 6 0 2.017512 5.316131 10.389597 24 6 0 2.251261 5.348853 9.010504 25 6 0 1.300572 5.902531 8.167320 26 6 0 0.062497 9.652373 2.751391 27 6 0 1.188026 9.325418 1.997188 28 6 0 1.313327 9.799622 0.701616 29 6 0 0.353032 10.600215 0.105827 30 6 0 -0.775513 10.932552 0.846864 31 6 0 -0.899206 10.457740 2.141302 32 1 0 4.042621 11.816791 5.974020 33 1 0 0.794362 12.524848 3.468885 34 1 0 0.904584 7.946445 5.320444 35 1 0 -2.219794 8.957076 4.135873 36 1 0 -2.757789 7.022032 8.945771 37 1 0 -1.011544 6.825585 10.485849 38 1 0 0.658269 5.825456 11.985910 39 1 0 3.169959 4.940331 8.605390 40 1 0 1.475371 5.924175 7.098162 41 1 0 1.961318 8.705380 2.430208 42 1 0 0.485548 10.953735 -0.909407 43 1 0 -1.558824 11.555831 0.432530 44 1 0 -0.946237 11.045162 4.900753 45 1 0 -0.210251 10.061462 6.177649 46 1 0 -0.494634 6.482333 3.614671 47 1 0 -2.270413 6.502938 3.599957 48 1 0 -1.365072 7.426692 2.389981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904230 0.000000 3 F 8.727974 5.419684 0.000000 4 O 4.649162 4.244126 4.789960 0.000000 5 N 5.471869 3.865905 5.515403 2.843567 0.000000 6 N 5.993653 5.175366 6.092326 3.092435 1.352358 7 N 7.660609 5.274444 5.430596 4.464438 2.190561 8 N 2.553183 5.243555 7.421305 2.764414 4.375574 9 N 9.348854 12.642894 13.126105 8.980259 10.105201 10 C 7.268993 5.814000 5.996898 4.048286 2.083784 11 C 6.607195 3.969982 5.092216 3.780200 1.344174 12 C 4.096431 3.020894 5.802515 2.419222 1.447666 13 C 4.035576 2.884000 4.879471 1.404478 2.488596 14 C 2.848917 2.997883 5.891246 2.441321 3.846280 15 C 3.717703 3.808973 5.631721 2.953900 5.045657 16 C 1.733256 4.215175 7.178933 2.944300 4.279993 17 C 1.718009 6.318613 9.539277 4.985303 5.939830 18 C 2.539608 6.326723 8.790570 4.077955 5.343034 19 C 8.191605 11.531785 12.233062 7.951265 9.114069 20 C 3.986074 7.607051 9.482224 4.744690 6.035624 21 C 4.704310 8.679838 10.820017 6.054456 7.004720 22 C 6.078623 9.902069 11.610679 6.935281 7.903193 23 C 6.760618 10.171878 11.195960 6.737077 7.951131 24 C 6.292514 9.279614 9.909304 5.591262 7.112185 25 C 4.975493 7.966990 8.981287 4.462843 6.105868 26 C 5.265222 2.373881 3.622785 2.358832 2.976218 27 C 6.429389 3.622419 2.346919 2.646325 3.596876 28 C 7.599753 4.074800 1.344892 4.030585 4.596148 29 C 7.843568 3.614754 2.351570 4.944242 5.068987 30 C 6.923847 2.342252 3.608209 4.795892 4.647097 31 C 5.599976 1.354614 4.065354 3.685074 3.637972 32 H 8.069588 6.888811 6.622563 4.774555 3.125378 33 H 6.765421 3.343804 4.897609 4.260410 2.133173 34 H 4.126958 4.781713 5.735805 0.974273 3.238930 35 H 2.848867 2.275514 6.230795 3.357466 4.114777 36 H 2.453894 7.229384 10.618138 6.047849 6.865093 37 H 4.432346 8.683943 11.343051 6.555780 7.251142 38 H 6.777325 10.756394 12.649781 7.952102 8.740877 39 H 7.114981 9.724771 9.753963 5.780307 7.444244 40 H 4.914956 7.361387 7.989384 3.627611 5.630239 41 H 6.571660 4.511203 2.587079 2.247773 3.718926 42 H 8.877741 4.500886 2.596536 5.987670 6.030878 43 H 7.363203 2.555098 4.506536 5.765310 5.380545 44 H 4.130792 2.333240 6.146499 3.360562 2.075365 45 H 3.541995 3.867947 6.737301 2.709368 2.045897 46 H 4.208328 4.652217 5.517032 2.616007 5.170121 47 H 3.467253 4.384595 6.609517 3.938458 5.954737 48 H 4.613216 3.474674 4.914452 3.348214 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473354 6.432098 0.000000 9 N 9.129173 11.227737 7.624285 0.000000 10 C 1.320055 1.359439 5.759780 9.917811 0.000000 11 C 2.203396 1.321520 5.650002 11.283960 2.088249 12 C 2.438259 3.602037 3.345525 9.962235 3.475048 13 C 3.300533 4.376041 2.955618 9.967320 4.273119 14 C 4.630539 5.868222 2.474321 10.036598 5.726831 15 C 5.748339 6.878739 3.182307 10.375251 6.761209 16 C 4.757153 6.436878 1.302955 8.885035 6.016028 17 C 6.083978 8.071762 2.305144 7.760269 7.402057 18 C 5.281103 7.384906 1.379649 6.862047 6.588184 19 C 8.206957 10.361399 6.482041 1.159860 9.080683 20 C 5.645794 7.873242 2.463316 5.387456 6.876686 21 C 6.530808 8.781812 3.726326 4.831210 7.723776 22 C 7.238187 9.493633 4.871027 3.508706 8.325457 23 C 7.162197 9.377729 5.079526 2.595296 8.155120 24 C 6.362637 8.529855 4.247542 3.509260 7.353302 25 C 5.553393 7.738650 2.868484 4.832015 6.673696 26 C 3.993037 4.275873 4.420604 11.308216 4.589692 27 C 4.333040 4.331938 5.187448 11.481912 4.665056 28 C 5.394790 4.861500 6.538508 12.796400 5.475897 29 C 6.088633 5.318854 7.208858 13.881447 6.153329 30 C 5.852521 5.269385 6.681946 13.747303 6.096143 31 C 4.873204 4.766497 5.351272 12.525967 5.363025 32 H 2.099298 2.151369 6.393798 9.638128 1.080838 33 H 3.231555 2.148748 6.124039 12.220230 3.147834 34 H 3.266685 5.016002 1.926169 8.129212 4.389517 35 H 5.106434 6.101027 3.316517 10.930721 6.141675 36 H 6.955737 8.969591 3.347922 7.718646 8.262953 37 H 6.896229 9.101426 4.065797 5.634876 8.114370 38 H 8.056650 10.295869 5.827846 3.491332 9.113945 39 H 6.623701 8.678086 4.887659 3.492273 7.492317 40 H 5.165565 7.236117 2.525487 5.645529 6.256401 41 H 4.125861 4.411699 4.937674 10.680903 4.472351 42 H 7.024660 6.025601 8.283565 14.883933 6.960990 43 H 6.651584 5.946652 7.440747 14.657052 6.869579 44 H 3.262684 3.968800 4.036913 10.875097 4.124943 45 H 2.522477 4.196085 2.737451 9.113443 3.756090 46 H 5.645148 6.910128 3.002212 9.651580 6.643123 47 H 6.656287 7.875466 3.486571 10.576404 7.732306 48 H 6.074652 6.861043 4.184825 11.331524 6.938797 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346061 1.553554 0.000000 14 C 4.760561 2.549273 1.563836 0.000000 15 C 5.839168 3.921329 2.560271 1.535516 0.000000 16 C 5.443037 2.968042 2.521210 1.506480 2.487521 17 C 7.220756 4.774880 4.810212 3.917145 4.683990 18 C 6.668274 4.355236 4.256206 3.668886 4.359694 19 C 10.329979 8.891763 8.888847 8.909355 9.277181 20 C 7.372333 5.318690 5.261162 4.931390 5.495141 21 C 8.340856 6.338542 6.491825 6.137525 6.787139 22 C 9.211682 7.410111 7.553864 7.333996 7.902587 23 C 9.215202 7.603517 7.587588 7.528084 7.942605 24 C 8.348209 6.779838 6.569643 6.589187 6.879311 25 C 7.384063 5.594671 5.322109 5.229818 5.568211 26 C 3.218319 2.512413 1.526217 2.538100 3.003511 27 C 3.605815 3.567767 2.533156 3.629263 3.682328 28 C 4.237429 4.702538 3.806447 4.778963 4.684974 29 C 4.539620 5.064387 4.351027 5.133806 5.126136 30 C 4.232418 4.383418 3.849073 4.427623 4.658820 31 C 3.575469 3.107889 2.562995 3.125093 3.625034 32 H 3.131899 4.461698 5.200892 6.636394 7.615729 33 H 1.080477 2.854905 3.538948 4.812993 5.838216 34 H 4.374854 2.655330 1.924542 2.488029 3.075811 35 H 4.872753 2.750055 2.166478 1.092111 2.154495 36 H 8.144704 5.732877 5.869232 4.953817 5.683905 37 H 8.578949 6.487838 6.781054 6.303461 7.067092 38 H 10.039297 8.262391 8.510227 8.263373 8.882989 39 H 8.601853 7.243107 6.914370 7.064440 7.216388 40 H 6.851723 5.129263 4.619247 4.608390 4.789545 41 H 3.912905 3.807869 2.725420 3.871172 3.833171 42 H 5.363107 6.108966 5.433881 6.185458 6.093996 43 H 4.887202 5.066493 4.698358 5.102198 5.371846 44 H 2.733683 1.090367 2.190348 2.807902 4.226828 45 H 3.309036 1.090314 2.180517 2.761911 4.198673 46 H 6.023446 4.220528 2.781793 2.169516 1.092033 47 H 6.795330 4.715384 3.510903 2.171526 1.092348 48 H 5.800463 4.242379 2.824863 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734891 6.613660 5.702191 0.000000 20 C 3.596573 2.537510 1.474677 4.227596 0.000000 21 C 4.716931 3.034778 2.503547 3.719584 1.400250 22 C 5.972914 4.411631 3.775461 2.453550 2.420880 23 C 6.316440 5.202716 4.266763 1.435436 2.792161 24 C 5.538486 4.939347 3.764799 2.453791 2.421012 25 C 4.155874 3.756631 2.486852 3.720106 1.399863 26 C 3.866640 6.243134 5.748588 10.258942 6.749639 27 C 4.882212 7.240927 6.555026 10.498492 7.364169 28 C 6.137884 8.534791 7.909062 11.834347 8.745688 29 C 6.585739 8.991417 8.551384 12.879866 9.539341 30 C 5.874189 8.214129 7.955368 12.694186 9.079971 31 C 4.527789 6.848307 6.598245 11.451441 7.747374 32 H 6.812175 8.021443 7.119148 8.896261 7.199084 33 H 5.697750 7.609045 7.193433 11.235044 8.049786 34 H 2.452974 4.195273 3.175509 7.072079 3.772354 35 H 2.120051 4.267312 4.329119 9.790053 5.699090 36 H 3.489709 1.079779 2.208780 6.611400 2.940068 37 H 4.822885 2.753573 2.729225 4.584743 2.161139 38 H 6.859513 5.077131 4.648612 2.675375 3.403673 39 H 6.179930 5.875683 4.633380 2.675759 3.403981 40 H 3.778666 4.023016 2.686509 4.593600 2.150938 41 H 4.904128 7.143521 6.283571 9.740581 6.905652 42 H 7.650927 10.059225 9.629225 13.898522 10.611241 43 H 6.517786 8.773202 8.654893 13.585936 9.854571 44 H 3.356321 5.095682 4.951257 9.787997 6.059509 45 H 2.579468 3.930865 3.509034 8.030003 4.423377 46 H 2.771822 4.805821 4.202436 8.590584 5.102911 47 H 2.697426 4.501057 4.416724 9.468517 5.611709 48 H 3.440356 5.716481 5.412514 10.249741 6.538519 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005920 9.042502 8.998182 7.904902 6.702718 27 C 8.678992 9.581271 9.337824 8.132044 7.056865 28 C 10.062190 10.964574 10.698343 9.472417 8.421651 29 C 10.818383 11.820454 11.681094 10.510630 9.378365 30 C 10.293828 11.396443 11.419673 10.343311 9.121421 31 C 8.937335 10.064386 10.147796 9.122067 7.867772 32 H 7.957328 8.390972 8.115231 7.366372 6.878071 33 H 9.046891 10.005269 10.067668 9.182973 8.135515 34 H 5.091742 5.978405 5.818373 4.709306 3.526909 35 H 6.793378 8.061469 8.385721 7.534696 6.162450 36 H 2.942643 4.261988 5.272403 5.281505 4.281304 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239162 9.026513 8.651129 7.392607 6.419267 42 H 11.896385 12.887310 12.719945 11.529835 10.419496 43 H 11.021430 12.176217 12.282802 11.252776 9.998146 44 H 6.996814 8.149164 8.469535 7.717641 6.493478 45 H 5.341678 6.429134 6.724701 6.024350 4.851606 46 H 6.461652 7.448809 7.319189 6.159524 4.928037 47 H 6.817039 7.974621 8.117513 7.145031 5.828655 48 H 7.844141 8.946288 8.938132 7.824743 6.542658 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559805 5.492799 6.270267 7.037671 7.091123 33 H 3.049842 3.543616 3.918413 3.899890 3.446000 34 H 3.196770 3.609147 4.993487 5.876984 5.634935 35 H 2.758456 4.040159 4.998695 5.055750 4.099516 36 H 7.296784 8.316120 9.604951 10.031212 9.209446 37 H 8.304585 9.118368 10.487189 11.129005 10.480120 38 H 10.013820 10.597403 11.981585 12.807336 12.337606 39 H 8.131972 8.174679 9.462000 10.593014 10.567318 40 H 5.898313 6.137667 7.480719 8.486327 8.320400 41 H 2.146037 1.081635 2.145994 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752664 3.992904 4.928463 4.987723 4.059045 45 H 3.461357 4.469138 5.690060 6.121647 5.430984 46 H 3.332386 3.678414 4.770641 5.476081 5.248247 47 H 4.010171 4.743002 5.666719 5.989915 5.425470 48 H 2.668750 3.205894 3.956665 4.270888 3.875544 31 32 33 34 35 31 C 0.000000 32 H 6.399875 0.000000 33 H 2.983888 4.162719 0.000000 34 H 4.434773 5.025338 4.939858 0.000000 35 H 2.823873 7.125630 4.717945 3.490892 0.000000 36 H 7.845969 8.835530 8.537859 5.235504 5.212385 37 H 9.101463 8.415066 9.218496 5.622212 6.806270 38 H 10.990909 9.137437 10.836977 6.999121 8.928235 39 H 9.422545 7.414267 9.463194 4.995950 8.072191 40 H 7.124766 6.525135 7.563352 2.752390 5.623868 41 H 3.367021 5.154736 4.126617 3.169564 4.522647 42 H 3.386795 7.796101 4.661888 6.930400 6.063033 43 H 2.135603 7.883679 3.961809 6.556505 4.572216 44 H 2.821674 5.161010 2.696183 3.633693 2.562634 45 H 4.113854 4.605385 3.796698 2.539873 3.070307 46 H 4.258915 7.389834 6.180190 2.647847 3.061402 47 H 4.432645 8.586478 6.758212 3.889009 2.512481 48 H 3.076707 7.833355 5.640779 3.742873 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336621 0.000000 38 H 4.726911 2.457380 0.000000 39 H 6.291863 4.957346 4.303482 0.000000 40 H 4.747483 4.298105 4.956559 2.472107 0.000000 41 H 8.219257 8.790044 10.064956 7.332754 5.455368 42 H 11.095137 12.212074 13.878699 11.571450 9.507754 43 H 9.719472 11.124026 13.085614 11.529175 9.238644 44 H 5.985772 7.000171 8.945346 8.242353 6.075961 45 H 4.836381 5.447344 7.241130 6.598919 4.561338 46 H 5.816681 6.899138 8.475749 6.380775 4.040690 47 H 5.393026 7.007450 8.908443 7.556041 5.157839 48 H 6.714298 8.125847 9.936786 8.085778 5.700232 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475717 5.984674 4.538839 0.000000 45 H 4.538500 7.176813 6.087543 1.771950 0.000000 46 H 3.518037 6.435952 6.082672 4.762075 4.411337 47 H 4.911884 6.909362 6.005888 4.906863 4.853025 48 H 3.563920 5.172117 4.573724 4.424107 4.756265 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729731 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766048978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341486389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000020 0.000008 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3672 3560. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 4.05D-15 for 3634 726. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000071 0.000001799 0.000001183 2 9 0.000000676 0.000001805 0.000001181 3 9 -0.000001295 -0.000000655 -0.000000904 4 8 -0.000000086 -0.000000276 -0.000000298 5 7 0.000001237 -0.000000414 -0.000000108 6 7 0.000001633 -0.000000921 -0.000000550 7 7 0.000002288 -0.000001148 0.000000015 8 7 -0.000000651 0.000000446 0.000000152 9 7 -0.000000215 -0.000003035 -0.000002050 10 6 0.000002620 -0.000001867 -0.000000686 11 6 0.000001373 -0.000001171 0.000000132 12 6 0.000001203 0.000000331 0.000000345 13 6 -0.000000420 0.000000542 0.000000267 14 6 -0.000000390 0.000001504 0.000000714 15 6 -0.000001743 0.000001340 0.000000463 16 6 -0.000000064 0.000000988 0.000000894 17 6 0.000000343 0.000001149 0.000000757 18 6 0.000000101 0.000000485 0.000000366 19 6 0.000000208 -0.000002546 -0.000001269 20 6 -0.000000235 -0.000000319 -0.000000184 21 6 0.000000438 -0.000000413 -0.000000261 22 6 0.000000300 -0.000001087 -0.000000558 23 6 -0.000000034 -0.000001841 -0.000001348 24 6 -0.000000608 -0.000001658 -0.000001301 25 6 -0.000000584 -0.000000961 -0.000000774 26 6 -0.000000332 0.000000481 0.000000053 27 6 -0.000000755 -0.000000104 -0.000000203 28 6 -0.000001441 0.000000139 0.000000240 29 6 -0.000000703 0.000000800 0.000000124 30 6 -0.000000371 0.000001313 0.000001012 31 6 -0.000000440 0.000001455 0.000000684 32 1 0.000002335 -0.000002405 -0.000001007 33 1 0.000001729 0.000000054 0.000000364 34 1 -0.000000465 -0.000000431 -0.000000165 35 1 -0.000000320 0.000001858 0.000001086 36 1 0.000000449 0.000001511 0.000001031 37 1 0.000000903 0.000000104 0.000000333 38 1 0.000000851 -0.000001151 -0.000000453 39 1 -0.000000946 -0.000002168 -0.000001647 40 1 -0.000000910 -0.000000885 -0.000000805 41 1 -0.000001152 -0.000000559 -0.000000701 42 1 -0.000001017 0.000000818 0.000000240 43 1 -0.000000069 0.000001899 0.000001178 44 1 0.000001357 0.000000876 0.000000822 45 1 0.000001258 0.000000238 0.000000376 46 1 -0.000002049 0.000000738 0.000000047 47 1 -0.000002048 0.000001886 0.000000726 48 1 -0.000001888 0.000001456 0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003035 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 0.000000563 RMS 0.000000138 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 DE= 4.46D-11 DEPred=-1.41D-11 R=-3.16D+00 Trust test=-3.16D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00015 0.00103 0.00203 0.00465 Eigenvalues --- 0.00620 0.00681 0.00865 0.01169 0.01347 Eigenvalues --- 0.01494 0.01571 0.01681 0.01877 0.01910 Eigenvalues --- 0.01937 0.02025 0.02054 0.02150 0.02156 Eigenvalues --- 0.02170 0.02198 0.02250 0.02260 0.02360 Eigenvalues --- 0.02454 0.02467 0.02624 0.02656 0.02874 Eigenvalues --- 0.02918 0.03165 0.03725 0.04209 0.04408 Eigenvalues --- 0.04695 0.04999 0.05136 0.05387 0.05481 Eigenvalues --- 0.05610 0.05807 0.06341 0.06468 0.06655 Eigenvalues --- 0.07691 0.08097 0.08461 0.08904 0.10912 Eigenvalues --- 0.11309 0.11924 0.12162 0.12985 0.13951 Eigenvalues --- 0.14169 0.14639 0.14947 0.15195 0.15324 Eigenvalues --- 0.15579 0.15667 0.15839 0.15994 0.16338 Eigenvalues --- 0.16643 0.16997 0.17959 0.18706 0.19962 Eigenvalues --- 0.20089 0.20730 0.21674 0.21868 0.22159 Eigenvalues --- 0.22577 0.22693 0.22940 0.23274 0.23719 Eigenvalues --- 0.24444 0.24962 0.25754 0.26827 0.27995 Eigenvalues --- 0.28231 0.28427 0.29315 0.29574 0.30771 Eigenvalues --- 0.31809 0.32279 0.32761 0.33203 0.33884 Eigenvalues --- 0.34318 0.34367 0.34744 0.34823 0.34945 Eigenvalues --- 0.35229 0.35360 0.35404 0.35500 0.35629 Eigenvalues --- 0.35662 0.35832 0.36212 0.36470 0.36779 Eigenvalues --- 0.36935 0.38003 0.38998 0.39508 0.41166 Eigenvalues --- 0.41932 0.42379 0.43128 0.43438 0.44384 Eigenvalues --- 0.45054 0.45713 0.46265 0.46793 0.47509 Eigenvalues --- 0.48083 0.48452 0.49338 0.50353 0.50609 Eigenvalues --- 0.51843 0.52470 0.53618 0.55219 0.59838 Eigenvalues --- 0.61472 0.67226 1.25906 Eigenvalue 1 is 9.67D-07 Eigenvector: D73 D75 D74 D6 D7 1 -0.35677 -0.26054 -0.22721 -0.16990 -0.16357 D19 D40 D33 D39 D17 1 0.16207 0.16207 -0.15991 0.15438 0.15157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 171 170 169 168 167 RFO step: Lambda=-1.26543774D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.27215 0.70259 -0.00468 0.39777 -0.36783 Iteration 1 RMS(Cart)= 0.00032036 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00002 0.00002 3.27540 R2 3.24657 0.00000 0.00000 0.00004 0.00004 3.24661 R3 2.55985 0.00000 0.00000 -0.00002 -0.00002 2.55983 R4 2.54148 0.00000 0.00000 0.00002 0.00002 2.54150 R5 2.65408 0.00000 0.00000 0.00002 0.00002 2.65410 R6 1.84111 0.00000 0.00000 -0.00002 -0.00002 1.84109 R7 2.55559 0.00000 0.00000 -0.00003 -0.00003 2.55556 R8 2.54012 0.00000 0.00000 0.00003 0.00003 2.54015 R9 2.73569 0.00000 0.00000 0.00001 0.00001 2.73570 R10 2.49454 0.00000 0.00000 -0.00001 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00004 -0.00004 2.56893 R12 2.49731 0.00000 0.00000 0.00005 0.00005 2.49736 R13 2.46223 0.00000 0.00000 -0.00003 -0.00003 2.46219 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60716 R15 2.19182 0.00000 0.00000 -0.00001 -0.00001 2.19181 R16 2.04249 0.00000 0.00000 -0.00001 -0.00001 2.04248 R17 2.04181 0.00000 0.00000 0.00006 0.00006 2.04186 R18 2.93579 0.00000 0.00000 -0.00002 -0.00002 2.93577 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00007 0.00007 2.95529 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 -0.00002 -0.00001 2.84682 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06363 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06425 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 -0.00002 -0.00002 2.58134 R30 2.04049 0.00000 0.00000 0.00001 0.00001 2.04050 R31 2.78673 0.00000 0.00000 -0.00001 -0.00001 2.78672 R32 2.71258 0.00000 0.00000 0.00005 0.00005 2.71263 R33 2.64609 0.00000 0.00000 -0.00002 -0.00002 2.64607 R34 2.64536 0.00000 0.00000 0.00001 0.00001 2.64537 R35 2.61841 0.00000 0.00000 0.00002 0.00002 2.61843 R36 2.04921 0.00000 0.00000 0.00001 0.00001 2.04922 R37 2.64503 0.00000 0.00000 -0.00002 -0.00002 2.64501 R38 2.04820 0.00000 0.00000 0.00001 0.00001 2.04821 R39 2.64400 0.00000 0.00000 0.00000 0.00001 2.64401 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04765 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63595 0.00000 0.00000 -0.00002 -0.00002 2.63592 R45 2.61785 0.00000 0.00000 -0.00002 -0.00002 2.61783 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61717 0.00000 0.00000 0.00003 0.00003 2.61721 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00002 0.00002 1.56334 A2 1.86062 0.00000 0.00000 0.00005 0.00005 1.86067 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00006 0.00007 2.11306 A5 2.25552 0.00000 0.00000 -0.00006 -0.00006 2.25545 A6 1.78838 0.00000 0.00000 -0.00001 -0.00001 1.78837 A7 1.78572 0.00000 0.00000 -0.00003 -0.00003 1.78569 A8 1.95766 0.00000 0.00000 0.00007 0.00007 1.95773 A9 2.00893 0.00000 0.00000 0.00005 0.00005 2.00898 A10 2.12277 0.00000 0.00000 -0.00001 -0.00001 2.12276 A11 2.15146 0.00000 0.00000 -0.00004 -0.00004 2.15143 A12 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00002 0.00001 2.20987 A15 1.95449 0.00000 0.00000 0.00004 0.00004 1.95453 A16 1.90063 0.00000 0.00000 -0.00002 -0.00002 1.90061 A17 1.86029 0.00000 0.00000 -0.00002 -0.00002 1.86027 A18 1.93134 0.00000 0.00000 -0.00004 -0.00004 1.93130 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00004 0.00004 1.89713 A21 1.91353 0.00000 0.00000 -0.00011 -0.00011 1.91342 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 -0.00002 -0.00002 1.86963 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00008 0.00008 1.90817 A26 1.92754 0.00000 0.00000 0.00005 0.00005 1.92759 A27 1.94413 0.00000 0.00000 0.00001 0.00001 1.94413 A28 1.92663 0.00000 0.00000 0.00004 0.00004 1.92667 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91484 0.00000 0.00000 -0.00001 -0.00001 1.91482 A31 1.90222 0.00000 0.00000 -0.00003 -0.00003 1.90220 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92286 0.00000 0.00000 0.00006 0.00006 1.92291 A34 1.92530 0.00000 0.00000 -0.00001 -0.00001 1.92530 A35 1.92877 0.00000 0.00000 0.00002 0.00002 1.92879 A36 1.89866 0.00000 0.00000 -0.00004 -0.00004 1.89862 A37 1.89668 0.00000 0.00000 0.00001 0.00001 1.89669 A38 1.89083 0.00000 0.00000 -0.00004 -0.00004 1.89079 A39 1.98478 0.00000 0.00000 -0.00005 -0.00005 1.98473 A40 2.14640 0.00000 0.00000 0.00001 0.00001 2.14641 A41 2.15192 0.00000 0.00000 0.00004 0.00004 2.15196 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10973 0.00000 0.00000 -0.00001 -0.00001 2.10972 A44 2.24729 0.00000 0.00000 0.00002 0.00002 2.24731 A45 1.99295 0.00000 0.00000 -0.00003 -0.00003 1.99292 A46 2.08175 0.00000 0.00000 0.00002 0.00002 2.08177 A47 2.20844 0.00000 0.00000 0.00001 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00002 0.00002 2.11338 A49 2.09043 0.00000 0.00000 -0.00002 -0.00002 2.09041 A50 2.07939 0.00000 0.00000 -0.00001 -0.00001 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00001 0.00001 2.08795 A55 2.09921 0.00000 0.00000 -0.00001 -0.00001 2.09920 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09285 0.00000 0.00000 0.00001 0.00002 2.09287 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 -0.00001 -0.00001 2.08787 A61 2.09572 0.00000 0.00000 0.00002 0.00002 2.09575 A62 2.09958 0.00000 0.00000 -0.00001 -0.00001 2.09956 A63 2.10633 0.00000 0.00000 0.00001 0.00001 2.10634 A64 2.08526 0.00000 0.00000 -0.00001 -0.00001 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00004 0.00004 2.08888 A71 2.10130 0.00000 0.00000 -0.00004 -0.00004 2.10126 A72 2.06890 0.00000 0.00000 0.00001 0.00001 2.06891 A73 2.07604 0.00000 0.00000 -0.00001 -0.00001 2.07602 A74 2.13825 0.00000 0.00000 0.00001 0.00001 2.13826 A75 2.06201 0.00000 0.00000 -0.00002 -0.00002 2.06199 A76 2.10255 0.00000 0.00000 0.00003 0.00003 2.10259 A77 2.11863 0.00000 0.00000 -0.00001 -0.00001 2.11861 A78 2.08163 0.00000 0.00000 0.00001 0.00001 2.08164 A79 2.11828 0.00000 0.00000 -0.00005 -0.00005 2.11823 A80 2.08327 0.00000 0.00000 0.00004 0.00004 2.08332 A81 2.08377 0.00000 0.00000 0.00001 0.00001 2.08378 A82 2.05169 0.00000 0.00000 -0.00002 -0.00002 2.05168 A83 2.14768 0.00000 0.00000 0.00001 0.00001 2.14768 A84 3.14150 0.00000 -0.00001 -0.00003 -0.00004 3.14146 A85 3.14189 0.00000 0.00000 -0.00001 -0.00002 3.14187 D1 0.00026 0.00000 0.00000 -0.00007 -0.00007 0.00018 D2 3.12762 0.00000 -0.00001 0.00007 0.00006 3.12768 D3 0.00807 0.00000 0.00000 0.00006 0.00006 0.00813 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 -0.00001 0.00012 0.00011 1.26459 D6 -0.84896 0.00000 -0.00001 0.00019 0.00018 -0.84878 D7 -2.94999 0.00000 -0.00001 0.00014 0.00014 -2.94986 D8 0.00508 0.00000 0.00000 -0.00001 -0.00001 0.00507 D9 3.08667 0.00000 0.00000 0.00007 0.00007 3.08674 D10 -0.00608 0.00000 0.00000 -0.00006 -0.00006 -0.00614 D11 -3.14014 0.00000 0.00000 0.00012 0.00012 -3.14002 D12 -3.08132 0.00000 0.00000 -0.00016 -0.00015 -3.08147 D13 0.06781 0.00000 0.00000 0.00003 0.00003 0.06784 D14 -1.58259 0.00000 0.00000 -0.00015 -0.00014 -1.58273 D15 2.55898 0.00000 0.00001 -0.00010 -0.00010 2.55888 D16 0.51528 0.00000 0.00000 -0.00013 -0.00013 0.51515 D17 1.48601 0.00000 0.00000 -0.00004 -0.00004 1.48597 D18 -0.65561 0.00000 0.00000 0.00000 0.00000 -0.65561 D19 -2.69931 0.00000 0.00000 -0.00003 -0.00003 -2.69934 D20 -0.00262 0.00000 0.00000 0.00008 0.00008 -0.00254 D21 3.13199 0.00000 0.00000 0.00001 0.00001 3.13201 D22 -0.00085 0.00000 0.00000 -0.00011 -0.00011 -0.00096 D23 -3.13534 0.00000 0.00000 -0.00004 -0.00005 -3.13538 D24 0.00412 0.00000 0.00000 0.00010 0.00010 0.00421 D25 3.13783 0.00000 0.00000 -0.00009 -0.00009 3.13773 D26 -0.00853 0.00000 0.00000 0.00007 0.00007 -0.00846 D27 -3.13583 0.00000 0.00000 -0.00007 -0.00007 -3.13590 D28 0.01515 0.00000 0.00000 -0.00002 -0.00002 0.01513 D29 -3.13630 0.00000 0.00000 -0.00012 -0.00012 -3.13642 D30 0.95273 0.00000 0.00000 -0.00001 -0.00002 0.95271 D31 3.07486 0.00000 0.00000 -0.00009 -0.00009 3.07477 D32 -1.09202 0.00000 0.00000 0.00002 0.00002 -1.09200 D33 3.07681 0.00000 0.00000 -0.00004 -0.00005 3.07677 D34 -1.08424 0.00000 0.00000 -0.00011 -0.00012 -1.08436 D35 1.03207 0.00000 -0.00001 0.00000 -0.00001 1.03206 D36 -1.11122 0.00000 -0.00001 -0.00001 -0.00002 -1.11124 D37 1.01091 0.00000 0.00000 -0.00009 -0.00009 1.01082 D38 3.12722 0.00000 -0.00001 0.00002 0.00002 3.12724 D39 -1.04233 0.00000 0.00001 -0.00016 -0.00016 -1.04248 D40 1.08946 0.00000 0.00000 -0.00014 -0.00014 1.08933 D41 -3.13060 0.00000 0.00000 -0.00013 -0.00012 -3.13072 D42 3.12830 0.00000 0.00001 -0.00003 -0.00002 3.12828 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00001 0.00001 0.00002 1.04004 D45 1.02373 0.00000 0.00001 -0.00016 -0.00015 1.02358 D46 -3.12767 0.00000 0.00000 -0.00013 -0.00013 -3.12779 D47 -1.06454 0.00000 0.00001 -0.00012 -0.00011 -1.06465 D48 -0.02879 0.00000 0.00000 -0.00011 -0.00011 -0.02890 D49 -3.13850 0.00000 0.00000 0.00001 0.00001 -3.13849 D50 2.04345 0.00000 0.00000 -0.00021 -0.00021 2.04324 D51 -1.06626 0.00000 0.00000 -0.00009 -0.00009 -1.06634 D52 -2.13104 0.00000 0.00000 -0.00013 -0.00013 -2.13117 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04243 D54 1.00705 0.00000 0.00001 0.00028 0.00029 1.00733 D55 3.10351 0.00000 0.00001 0.00026 0.00026 3.10378 D56 -1.08917 0.00000 0.00001 0.00022 0.00022 -1.08894 D57 -1.13154 0.00000 0.00001 0.00023 0.00024 -1.13131 D58 0.96493 0.00000 0.00001 0.00021 0.00021 0.96514 D59 3.05543 0.00000 0.00001 0.00017 0.00017 3.05560 D60 3.08501 0.00000 0.00001 0.00026 0.00026 3.08527 D61 -1.10171 0.00000 0.00001 0.00023 0.00024 -1.10147 D62 0.98880 0.00000 0.00001 0.00019 0.00020 0.98900 D63 2.36968 0.00000 0.00001 -0.00026 -0.00025 2.36943 D64 -0.78750 0.00000 0.00001 -0.00011 -0.00010 -0.78760 D65 -1.76456 0.00000 0.00001 -0.00023 -0.00022 -1.76478 D66 1.36144 0.00000 0.00001 -0.00008 -0.00007 1.36137 D67 0.30965 0.00000 0.00001 -0.00027 -0.00026 0.30939 D68 -2.84753 0.00000 0.00001 -0.00012 -0.00011 -2.84764 D69 -0.01466 0.00000 0.00000 -0.00003 -0.00003 -0.01469 D70 3.13764 0.00000 0.00000 0.00008 0.00008 3.13771 D71 3.10445 0.00000 0.00000 0.00003 0.00003 3.10448 D72 -0.02644 0.00000 0.00001 0.00014 0.00015 -0.02630 D73 2.83194 0.00000 0.00000 0.00051 0.00051 2.83246 D74 -0.30743 0.00000 0.00000 0.00047 0.00048 -0.30696 D75 -0.32084 0.00000 0.00000 0.00040 0.00040 -0.32045 D76 2.82297 0.00000 0.00000 0.00036 0.00036 2.82333 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00011 0.00011 -0.02742 D79 -0.01120 0.00000 0.00000 0.00004 0.00003 -0.01117 D80 3.11186 0.00000 0.00000 0.00014 0.00015 3.11200 D81 -3.13623 0.00000 0.00000 -0.00005 -0.00006 -3.13629 D82 -0.00116 0.00000 0.00000 0.00007 0.00007 -0.00109 D83 0.00753 0.00000 0.00000 -0.00009 -0.00009 0.00744 D84 -3.14058 0.00000 0.00000 0.00003 0.00003 -3.14055 D85 0.00728 0.00000 0.00000 0.00004 0.00004 0.00732 D86 3.13921 0.00000 0.00000 0.00002 0.00002 3.13923 D87 -3.11603 0.00000 0.00000 -0.00006 -0.00007 -3.11610 D88 0.01590 0.00000 0.00000 -0.00008 -0.00009 0.01582 D89 3.13797 0.00000 0.00000 -0.00008 -0.00009 3.13788 D90 0.00040 0.00000 0.00000 -0.00007 -0.00007 0.00033 D91 0.00602 0.00000 0.00000 -0.00007 -0.00007 0.00596 D92 -3.13155 0.00000 0.00000 -0.00005 -0.00005 -3.13160 D93 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14155 D94 0.00318 0.00000 0.00000 0.00005 0.00004 0.00322 D95 -0.00401 0.00000 0.00000 0.00002 0.00001 -0.00400 D96 3.14075 0.00000 0.00000 0.00003 0.00003 3.14078 D97 -0.00001 0.00000 0.00000 0.00006 0.00007 0.00005 D98 -3.13507 0.00000 0.00000 -0.00005 -0.00005 -3.13512 D99 3.13840 0.00000 0.00000 0.00005 0.00005 3.13846 D100 0.00335 0.00000 0.00000 -0.00007 -0.00007 0.00328 D101 -3.10966 0.00000 0.00000 0.00009 0.00009 -3.10957 D102 0.02721 0.00000 0.00000 0.00009 0.00009 0.02730 D103 0.00176 0.00000 0.00000 -0.00002 -0.00003 0.00173 D104 3.13863 0.00000 0.00000 -0.00003 -0.00003 3.13860 D105 -0.02214 0.00000 0.00000 -0.00008 -0.00007 -0.02221 D106 3.10872 0.00000 0.00000 -0.00014 -0.00014 3.10858 D107 -3.13280 0.00000 0.00000 0.00004 0.00005 -3.13275 D108 -0.00194 0.00000 0.00000 -0.00002 -0.00002 -0.00196 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13916 D110 -0.00044 0.00000 0.00000 0.00005 0.00005 -0.00039 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00005 0.00005 -3.13722 D113 -3.14042 0.00000 0.00000 0.00003 0.00003 -3.14039 D114 0.00063 0.00000 0.00000 -0.00002 -0.00002 0.00060 D115 -0.00083 0.00000 0.00000 -0.00002 -0.00002 -0.00085 D116 3.14022 0.00000 0.00000 -0.00008 -0.00007 3.14015 D117 0.00069 0.00000 0.00000 -0.00003 -0.00003 0.00066 D118 3.14116 0.00000 0.00000 -0.00004 -0.00004 3.14112 D119 -3.14036 0.00000 0.00000 0.00003 0.00003 -3.14033 D120 0.00011 0.00000 0.00000 0.00001 0.00001 0.00013 D121 3.13176 0.00000 0.00000 -0.00001 -0.00002 3.13175 D122 0.00071 0.00000 0.00000 0.00005 0.00005 0.00076 D123 -0.00873 0.00000 -0.00001 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00006 0.00006 -3.13972 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001875 0.000006 NO RMS Displacement 0.000320 0.000004 NO Predicted change in Energy=-2.632494D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992830 7.928168 6.677591 2 9 0 -2.007047 10.812122 2.835265 3 9 0 2.412425 9.469261 0.000150 4 8 0 1.072944 8.393606 4.471434 5 7 0 1.117204 11.169896 5.084313 6 7 0 2.151754 10.906956 5.914615 7 7 0 2.699412 12.551282 4.462167 8 7 0 -0.511473 7.358241 6.486365 9 7 0 3.789897 4.281395 11.978303 10 6 0 3.071374 11.759819 5.502960 11 6 0 1.463873 12.145503 4.227079 12 6 0 -0.104923 10.396303 5.145247 13 6 0 -0.064550 9.169126 4.193458 14 6 0 -1.365278 8.319533 4.372313 15 6 0 -1.373920 7.104290 3.433738 16 6 0 -1.499430 7.859444 5.800523 17 6 0 -2.209178 7.236054 8.040857 18 6 0 -0.890931 7.007285 7.765538 19 6 0 2.997934 4.743793 11.268197 20 6 0 0.109674 6.428956 8.681493 21 6 0 -0.108462 6.398007 10.064291 22 6 0 0.832772 5.842967 10.916308 23 6 0 2.017536 5.315820 10.389472 24 6 0 2.251354 5.348964 9.010398 25 6 0 1.300634 5.902764 8.167329 26 6 0 0.062481 9.652266 2.751315 27 6 0 1.188126 9.325362 1.997255 28 6 0 1.313519 9.799469 0.701668 29 6 0 0.353229 10.599974 0.105712 30 6 0 -0.775407 10.932279 0.846622 31 6 0 -0.899212 10.457507 2.141073 32 1 0 4.042450 11.817304 5.974028 33 1 0 0.794271 12.524840 3.468637 34 1 0 0.904526 7.946621 5.320565 35 1 0 -2.219887 8.957110 4.135997 36 1 0 -2.757655 7.022612 8.946146 37 1 0 -1.011738 6.824847 10.485989 38 1 0 0.658117 5.824464 11.985848 39 1 0 3.170112 4.940668 8.605192 40 1 0 1.475508 5.924781 7.098189 41 1 0 1.961455 8.705443 2.430367 42 1 0 0.485830 10.953491 -0.909514 43 1 0 -1.558674 11.555516 0.432146 44 1 0 -0.946247 11.045310 4.900561 45 1 0 -0.210308 10.061676 6.177576 46 1 0 -0.494911 6.482181 3.614976 47 1 0 -2.270658 6.503098 3.600063 48 1 0 -1.365054 7.426631 2.390147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904328 0.000000 3 F 8.728114 5.419676 0.000000 4 O 4.649116 4.244127 4.789950 0.000000 5 N 5.471720 3.866157 5.515295 2.843478 0.000000 6 N 5.993501 5.175618 6.092275 3.092496 1.352343 7 N 7.660477 5.274680 5.430545 4.464500 2.190588 8 N 2.553139 5.243717 7.421360 2.764472 4.375735 9 N 9.348897 12.643184 13.125835 8.980267 10.105534 10 C 7.268830 5.814215 5.996815 4.048353 2.083760 11 C 6.607051 3.970181 5.092048 3.780115 1.344187 12 C 4.096312 3.021093 5.802454 2.419130 1.447672 13 C 4.035557 2.883994 4.879479 1.404491 2.488623 14 C 2.848929 2.997897 5.891412 2.441360 3.846327 15 C 3.717825 3.808810 5.631965 2.954030 5.045716 16 C 1.733267 4.215298 7.179028 2.944302 4.280049 17 C 1.718029 6.318806 9.539361 4.985281 5.939788 18 C 2.539613 6.326934 8.790605 4.077966 5.343117 19 C 8.191651 11.532077 12.232814 7.951271 9.114403 20 C 3.986075 7.607302 9.482185 4.744717 6.035837 21 C 4.704329 8.680315 10.820093 6.054601 7.005238 22 C 6.078652 9.902541 11.610677 6.935405 7.903748 23 C 6.760635 10.172151 11.195759 6.737076 7.951447 24 C 6.292515 9.279673 9.908953 5.591126 7.112220 25 C 4.975482 7.967024 8.981024 4.462710 6.105843 26 C 5.265272 2.373871 3.622794 2.358828 2.976327 27 C 6.429471 3.622409 2.346922 2.646318 3.596841 28 C 7.599873 4.074783 1.344902 4.030566 4.596105 29 C 7.843740 3.614743 2.351584 4.944247 5.069018 30 C 6.924005 2.342237 3.608214 4.795886 4.647200 31 C 5.600071 1.354604 4.065357 3.685061 3.638145 32 H 8.069420 6.889023 6.622500 4.774669 3.125346 33 H 6.765273 3.343942 4.897489 4.260324 2.133207 34 H 4.126892 4.781743 5.735766 0.974261 3.238911 35 H 2.848835 2.275582 6.231039 3.357497 4.114839 36 H 2.453911 7.229569 10.618223 6.047823 6.865002 37 H 4.432374 8.684618 11.343308 6.556049 7.251892 38 H 6.777358 10.756998 12.649866 7.952295 8.741601 39 H 7.114960 9.724660 9.753409 5.780039 7.444078 40 H 4.914926 7.361169 7.988949 3.627257 5.629858 41 H 6.571758 4.511214 2.587035 2.247809 3.718833 42 H 8.877941 4.500866 2.596574 5.987681 6.030874 43 H 7.363426 2.555123 4.506519 5.765322 5.380678 44 H 4.130728 2.333478 6.146433 3.360479 2.075360 45 H 3.541794 3.868137 6.737230 2.709264 2.045889 46 H 4.208336 4.652193 5.517447 2.616339 5.170352 47 H 3.467497 4.384301 6.609748 3.938652 5.954798 48 H 4.613390 3.474455 4.914649 3.348228 5.237573 6 7 8 9 10 6 N 0.000000 7 N 2.261271 0.000000 8 N 4.473595 6.432328 0.000000 9 N 9.129616 11.228201 7.624313 0.000000 10 C 1.320052 1.359419 5.760015 9.918326 0.000000 11 C 2.203397 1.321545 5.650155 11.284328 2.088225 12 C 2.438295 3.602059 3.345699 9.962548 3.475054 13 C 3.300672 4.376148 2.955752 9.967472 4.273232 14 C 4.630655 5.868346 2.474324 10.036606 5.726938 15 C 5.748512 6.878912 3.182270 10.375131 6.761381 16 C 4.757256 6.436988 1.302937 8.885065 6.016122 17 C 6.083926 8.071736 2.305120 7.760309 7.402000 18 C 5.281219 7.385034 1.379652 6.862071 6.588301 19 C 8.207401 10.361855 6.482066 1.159857 9.081188 20 C 5.646077 7.873521 2.463327 5.387486 6.876980 21 C 6.531387 8.782412 3.726395 4.831220 7.724386 22 C 7.238827 9.494302 4.871082 3.508694 8.326153 23 C 7.162622 9.378156 5.079528 2.595320 8.155593 24 C 6.362787 8.529979 4.247487 3.509313 7.353477 25 C 5.553473 7.738708 2.868412 4.832058 6.673791 26 C 3.993216 4.276063 4.420699 11.308280 4.589855 27 C 4.333097 4.332013 5.187515 11.481817 4.665101 28 C 5.394810 4.861535 6.538571 12.796253 5.475895 29 C 6.088702 5.318917 7.208972 13.881410 6.153360 30 C 5.852646 5.269507 6.682074 13.747384 6.096231 31 C 4.873399 4.766704 5.351389 12.526101 5.363195 32 H 2.099284 2.151324 6.394056 9.638726 1.080831 33 H 3.231582 2.148805 6.124166 12.220580 3.147844 34 H 3.266811 5.016111 1.926223 8.129251 4.389644 35 H 5.106528 6.101144 3.316518 10.930763 6.141760 36 H 6.955617 8.969495 3.347910 7.718723 8.262823 37 H 6.897010 9.102259 4.065927 5.634877 8.115192 38 H 8.057453 10.296735 5.827926 3.491298 9.114828 39 H 6.623658 8.677999 4.887551 3.492370 7.492291 40 H 5.165289 7.235818 2.525317 5.645585 6.256134 41 H 4.125876 4.411720 4.937757 10.680752 4.472355 42 H 7.024686 6.025599 8.283687 14.883869 6.960965 43 H 6.651720 5.946757 7.440922 14.657210 6.869661 44 H 3.262677 3.968750 4.037114 10.875479 4.124887 45 H 2.522495 4.196098 2.737629 9.113820 3.756093 46 H 5.645512 6.910530 3.002104 9.651335 6.643518 47 H 6.656489 7.875618 3.486652 10.576445 7.732493 48 H 6.074741 6.861138 4.184768 11.331318 6.938878 11 12 13 14 15 11 C 0.000000 12 C 2.522668 0.000000 13 C 3.346046 1.553543 0.000000 14 C 4.760592 2.549293 1.563871 0.000000 15 C 5.839203 3.921347 2.560307 1.535517 0.000000 16 C 5.443086 2.968112 2.521271 1.506473 2.487505 17 C 7.220727 4.774894 4.810268 3.917180 4.684075 18 C 6.668364 4.355361 4.256315 3.668919 4.359722 19 C 10.330343 8.892080 8.888999 8.909362 9.277058 20 C 7.372556 5.318922 5.261307 4.931409 5.495095 21 C 8.341403 6.339036 6.492127 6.137627 6.787080 22 C 9.212276 7.410619 7.554153 7.334075 7.902485 23 C 9.215541 7.603816 7.587729 7.528075 7.942470 24 C 8.348246 6.779901 6.569624 6.589092 6.879165 25 C 7.384038 5.594682 5.322077 5.229724 5.568105 26 C 3.218386 2.512474 1.526216 2.538171 3.003520 27 C 3.605738 3.567737 2.533163 3.629390 3.682489 28 C 4.237334 4.702508 3.806442 4.779101 4.685139 29 C 4.539587 5.064415 4.351038 5.133962 5.126266 30 C 4.232467 4.383491 3.849069 4.427741 4.658850 31 C 3.575601 3.108007 2.562981 3.125154 3.624968 32 H 3.131869 4.461706 5.201031 6.636521 7.615946 33 H 1.080508 2.854863 3.538892 4.812993 5.838205 34 H 4.374836 2.655308 1.924577 2.488022 3.075867 35 H 4.872805 2.750079 2.166502 1.092111 2.154476 36 H 8.144624 5.732853 5.869274 4.953853 5.684016 37 H 8.579743 6.488538 6.781501 6.303658 7.067072 38 H 10.040084 8.263036 8.510603 8.263498 8.882889 39 H 8.601673 7.242998 6.914210 7.064259 7.216192 40 H 6.851335 5.128961 4.618984 4.608177 4.789434 41 H 3.912771 3.807820 2.725470 3.871335 3.833428 42 H 5.363026 6.108976 5.433894 6.185632 6.094166 43 H 4.887268 5.066606 4.698375 5.102344 5.371880 44 H 2.733621 1.090371 2.190309 2.807934 4.226833 45 H 3.309026 1.090313 2.180508 2.761882 4.198663 46 H 6.023680 4.220683 2.782000 2.169553 1.092028 47 H 6.795337 4.715405 3.510945 2.171525 1.092353 48 H 5.800423 4.242342 2.824807 2.173996 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431348 0.000000 18 C 2.226596 1.365984 0.000000 19 C 7.734922 6.613706 5.702218 0.000000 20 C 3.596596 2.537499 1.474670 4.227629 0.000000 21 C 4.717024 3.034736 2.503547 3.719610 1.400240 22 C 5.972989 4.411617 3.775465 2.453556 2.420878 23 C 6.316449 5.202730 4.266763 1.435462 2.792167 24 C 5.538428 4.939379 3.764792 2.453828 2.421023 25 C 4.155807 3.756653 2.486838 3.720137 1.399867 26 C 3.866710 6.243218 5.748682 10.259009 6.749738 27 C 4.882286 7.240995 6.555078 10.498406 7.364188 28 C 6.137972 8.534880 7.909118 11.834215 8.745697 29 C 6.585873 8.991574 8.551507 12.879844 9.539431 30 C 5.874322 8.214304 7.955521 12.694277 9.080115 31 C 4.527888 6.848447 6.598387 11.451579 7.747527 32 H 6.812282 8.021376 7.119272 8.896842 7.199402 33 H 5.697778 7.609018 7.193516 11.235388 8.049991 34 H 2.452950 4.195241 3.175517 7.072113 3.772391 35 H 2.120041 4.267327 4.329146 9.790095 5.699119 36 H 3.489751 1.079784 2.208785 6.611485 2.940076 37 H 4.823052 2.753475 2.729237 4.584768 2.161134 38 H 6.859621 5.077098 4.648616 2.675372 3.403668 39 H 6.179810 5.875716 4.633357 2.675817 3.403983 40 H 3.778507 4.023055 2.686485 4.593635 2.150941 41 H 4.904221 7.143590 6.283620 9.740440 6.905654 42 H 7.651078 10.059401 9.629358 13.898477 10.611331 43 H 6.517970 8.773448 8.655110 13.586105 9.854783 44 H 3.356439 5.095771 4.951444 9.788384 6.059798 45 H 2.579502 3.930832 3.509156 8.030387 4.423646 46 H 2.771738 4.805773 4.202348 8.590328 5.102740 47 H 2.697497 4.501295 4.416902 9.468552 5.611810 48 H 3.440356 5.716589 5.412529 10.249539 6.538441 21 22 23 24 25 21 C 0.000000 22 C 1.385612 0.000000 23 C 2.407641 1.399681 0.000000 24 C 2.789249 2.426707 1.399148 0.000000 25 C 2.414391 2.789149 2.407565 1.386119 0.000000 26 C 8.006188 9.042743 8.998246 7.904789 6.702611 27 C 8.679149 9.581380 9.337754 8.131812 7.056674 28 C 10.062340 10.964665 10.698237 9.472144 8.421435 29 C 10.818641 11.820662 11.681092 10.510443 9.378221 30 C 10.294167 11.396749 11.419769 10.343206 9.121333 31 C 8.937686 10.064715 10.147929 9.122001 7.867705 32 H 7.957959 8.391714 8.115770 7.366613 6.878220 33 H 9.047413 10.005834 10.067984 9.182995 8.135479 34 H 5.091885 5.978532 5.818395 4.709207 3.526801 35 H 6.793512 8.061589 8.385743 7.534619 6.162365 36 H 2.942551 4.261955 5.272455 5.281609 4.281393 37 H 1.084403 2.133419 3.385702 3.873418 3.401982 38 H 2.146852 1.083865 2.157581 3.408490 3.872989 39 H 3.873222 3.408601 2.157040 1.083980 2.147626 40 H 3.395683 3.872704 3.390748 2.142439 1.083571 41 H 8.239272 9.026565 8.651013 7.392346 6.419067 42 H 11.896640 12.887509 12.719927 11.529634 10.419350 43 H 11.021853 12.176612 12.282973 11.252733 9.998116 44 H 6.997387 8.149754 8.469900 7.717757 6.493538 45 H 5.342228 6.429704 6.725065 6.024476 4.851661 46 H 6.461431 7.448542 7.318919 6.159280 4.927842 47 H 6.817065 7.974615 8.117530 7.145092 5.828760 48 H 7.844080 8.946164 8.937932 7.824502 6.542469 26 27 28 29 30 26 C 0.000000 27 C 1.393754 0.000000 28 C 2.405788 1.385296 0.000000 29 C 2.825226 2.428915 1.384965 0.000000 30 C 2.443019 2.785965 2.380731 1.390393 0.000000 31 C 1.394870 2.378953 2.720492 2.394076 1.384319 32 H 5.559983 5.492873 6.270286 7.037711 7.091213 33 H 3.049878 3.543551 3.918339 3.899858 3.446028 34 H 3.196765 3.609120 4.993449 5.876981 5.634935 35 H 2.758585 4.040344 4.998914 5.055999 4.099732 36 H 7.296861 8.316185 9.605041 10.031370 9.209619 37 H 8.305024 9.118694 10.487522 11.129459 10.480660 38 H 10.014162 10.597603 11.981775 12.807657 12.338035 39 H 8.131691 8.174267 9.461531 10.592627 10.567021 40 H 5.897974 6.137268 7.480302 8.485969 8.320080 41 H 2.146062 1.081630 2.145953 3.402891 3.867487 42 H 3.908207 3.404899 2.147730 1.083163 2.162217 43 H 3.410140 3.868859 3.377253 2.162173 1.083385 44 H 2.752701 3.992863 4.928424 4.987739 4.059111 45 H 3.461400 4.469100 5.690023 6.121672 5.431054 46 H 3.332572 3.678765 4.770973 5.476358 5.248412 47 H 4.010134 4.743138 5.666841 5.989964 5.425390 48 H 2.668661 3.205975 3.956776 4.270978 3.875529 31 32 33 34 35 31 C 0.000000 32 H 6.400048 0.000000 33 H 2.983987 4.162721 0.000000 34 H 4.434771 5.025511 4.939826 0.000000 35 H 2.824021 7.125723 4.717968 3.490880 0.000000 36 H 7.846103 8.835382 8.537787 5.235475 5.212390 37 H 9.102006 8.415892 9.219264 5.622459 6.806509 38 H 10.991359 9.138371 10.837733 6.999304 8.928412 39 H 9.422301 7.414319 9.463006 4.995739 8.072025 40 H 7.124458 6.524933 7.562969 2.752054 5.623659 41 H 3.367022 5.154779 4.126514 3.169566 4.522845 42 H 3.386801 7.796080 4.661811 6.930402 6.063302 43 H 2.135637 7.883754 3.961846 6.556533 4.572464 44 H 2.821790 5.160950 2.696075 3.633681 2.562674 45 H 4.113955 4.605389 3.796670 2.539838 3.070263 46 H 4.258999 7.390284 6.180383 2.648026 3.061418 47 H 4.432479 8.586724 6.758140 3.889175 2.512365 48 H 3.076566 7.833474 5.640707 3.742825 2.474085 36 37 38 39 40 36 H 0.000000 37 H 2.336334 0.000000 38 H 4.726822 2.457388 0.000000 39 H 6.291992 4.957357 4.303492 0.000000 40 H 4.747615 4.298104 4.956551 2.472089 0.000000 41 H 8.219324 8.790310 10.065085 7.332315 5.454977 42 H 11.095317 12.212531 13.879012 11.571044 9.507402 43 H 9.719721 11.124663 13.086144 11.528934 9.238374 44 H 5.985821 7.000972 8.946089 8.242291 6.075712 45 H 4.836307 5.448098 7.241834 6.598885 4.561074 46 H 5.816653 6.898938 8.475468 6.380510 4.040546 47 H 5.393298 7.007451 8.908403 7.556089 5.158012 48 H 6.714439 8.125862 9.936681 8.085452 5.700000 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950466 2.518429 0.000000 44 H 4.475664 5.984668 4.538955 0.000000 45 H 4.538446 7.176823 6.087661 1.771979 0.000000 46 H 3.518511 6.436263 6.082822 4.762204 4.411428 47 H 4.912157 6.909452 6.005793 4.906837 4.853050 48 H 3.564076 5.172261 4.573724 4.424073 4.756209 46 47 48 46 H 0.000000 47 H 1.775933 0.000000 48 H 1.774638 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): 0.2319021 0.0729709 0.0655463 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4536917442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4112359523 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000378 0.000014 0.000049 Rot= 1.000000 0.000001 -0.000005 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3673 3583. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738098 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 -0.000005372 -0.000004039 0.000005537 2 9 -0.000003057 0.000000559 0.000008717 3 9 -0.000007246 -0.000000250 0.000003922 4 8 0.000000262 -0.000005981 -0.000019192 5 7 -0.000008106 0.000014235 -0.000028354 6 7 0.000003368 -0.000010775 -0.000002215 7 7 -0.000027738 -0.000020053 -0.000022941 8 7 0.000030520 -0.000008901 -0.000000056 9 7 0.000004602 -0.000006006 0.000000515 10 6 0.000019245 0.000003683 0.000020811 11 6 -0.000003983 0.000018088 0.000006653 12 6 -0.000007544 0.000009980 -0.000009003 13 6 0.000011492 -0.000023822 0.000023014 14 6 0.000009024 0.000005774 -0.000013039 15 6 -0.000010401 -0.000004056 -0.000000165 16 6 -0.000011473 0.000015187 0.000020188 17 6 -0.000012495 0.000012937 -0.000005023 18 6 -0.000006277 -0.000003642 -0.000013094 19 6 -0.000018129 0.000006553 -0.000015494 20 6 0.000007979 -0.000002771 -0.000007764 21 6 -0.000001225 -0.000008510 0.000009067 22 6 -0.000009694 0.000008046 0.000001131 23 6 0.000016483 -0.000010443 0.000004696 24 6 -0.000004435 -0.000003281 -0.000000537 25 6 0.000005068 0.000007841 -0.000001447 26 6 0.000002612 0.000005335 0.000010006 27 6 -0.000001540 -0.000003796 -0.000000799 28 6 -0.000003014 0.000011629 -0.000018514 29 6 0.000006238 -0.000005127 0.000011247 30 6 0.000004011 -0.000002195 -0.000004358 31 6 -0.000002899 0.000012350 -0.000008548 32 1 0.000006596 -0.000003220 0.000003159 33 1 0.000017636 -0.000010179 0.000013068 34 1 -0.000005701 -0.000003387 0.000007799 35 1 0.000000408 0.000003676 0.000000542 36 1 0.000000470 0.000001575 -0.000003001 37 1 0.000007433 0.000001611 0.000001201 38 1 0.000001730 -0.000000963 -0.000002505 39 1 0.000000454 -0.000002586 0.000000238 40 1 -0.000002692 -0.000004334 0.000001671 41 1 -0.000001376 -0.000002766 0.000004609 42 1 0.000000353 -0.000002228 0.000001443 43 1 -0.000003745 0.000000767 0.000005657 44 1 0.000001078 0.000002545 0.000007388 45 1 -0.000002506 -0.000000673 0.000000077 46 1 0.000004025 0.000003462 0.000001347 47 1 -0.000000408 0.000004281 0.000002728 48 1 -0.000000033 0.000003866 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030520 RMS 0.000009437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000022326 RMS 0.000005416 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 DE= 2.17D-08 DEPred=-2.63D-10 R=-8.24D+01 Trust test=-8.24D+01 RLast= 1.50D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00126 0.00192 0.00417 0.00560 Eigenvalues --- 0.00590 0.00674 0.00860 0.01095 0.01297 Eigenvalues --- 0.01524 0.01570 0.01709 0.01836 0.01880 Eigenvalues --- 0.01941 0.02010 0.02061 0.02120 0.02156 Eigenvalues --- 0.02183 0.02211 0.02218 0.02255 0.02324 Eigenvalues --- 0.02391 0.02454 0.02586 0.02661 0.02685 Eigenvalues --- 0.02864 0.03201 0.03600 0.03990 0.04448 Eigenvalues --- 0.04787 0.04916 0.05213 0.05452 0.05539 Eigenvalues --- 0.05584 0.05632 0.06346 0.06661 0.07196 Eigenvalues --- 0.07325 0.08003 0.08392 0.08892 0.11064 Eigenvalues --- 0.11871 0.12015 0.12166 0.13087 0.13864 Eigenvalues --- 0.14402 0.14595 0.15087 0.15158 0.15543 Eigenvalues --- 0.15625 0.15723 0.15848 0.16039 0.16387 Eigenvalues --- 0.16804 0.17796 0.17977 0.18532 0.19862 Eigenvalues --- 0.20173 0.20589 0.21798 0.21917 0.22107 Eigenvalues --- 0.22594 0.22703 0.22881 0.23187 0.23703 Eigenvalues --- 0.24461 0.24846 0.25925 0.26999 0.28034 Eigenvalues --- 0.28091 0.28424 0.29052 0.29506 0.30716 Eigenvalues --- 0.31590 0.32297 0.33112 0.33452 0.33960 Eigenvalues --- 0.34301 0.34372 0.34791 0.34828 0.34962 Eigenvalues --- 0.35246 0.35360 0.35421 0.35534 0.35625 Eigenvalues --- 0.35700 0.35997 0.36168 0.36420 0.36926 Eigenvalues --- 0.36956 0.37267 0.38853 0.39498 0.40436 Eigenvalues --- 0.41908 0.42677 0.43428 0.43896 0.44222 Eigenvalues --- 0.44783 0.45316 0.46281 0.46972 0.47226 Eigenvalues --- 0.48064 0.48532 0.49461 0.50263 0.50457 Eigenvalues --- 0.51271 0.52898 0.53783 0.54575 0.59795 Eigenvalues --- 0.60907 0.65245 1.25778 Eigenvalue 1 is 1.38D-06 Eigenvector: D33 D60 D34 D36 D61 1 -0.22442 0.20055 -0.19818 -0.19190 0.18856 D57 D62 D54 D30 D58 1 0.18684 0.18222 0.17655 -0.17516 0.17484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 172 171 170 169 168 RFO step: Lambda=-1.39509790D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00806 0.13732 0.66039 0.00834 0.18590 Iteration 1 RMS(Cart)= 0.00032281 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27540 0.00000 -0.00002 0.00000 -0.00002 3.27538 R2 3.24661 -0.00001 -0.00004 0.00000 -0.00004 3.24656 R3 2.55983 0.00001 0.00002 0.00000 0.00001 2.55985 R4 2.54150 -0.00001 -0.00002 0.00000 -0.00001 2.54148 R5 2.65410 0.00000 -0.00002 0.00000 -0.00002 2.65408 R6 1.84109 0.00001 0.00002 0.00000 0.00002 1.84111 R7 2.55556 0.00001 0.00003 0.00000 0.00003 2.55559 R8 2.54015 -0.00001 -0.00003 0.00000 -0.00003 2.54012 R9 2.73570 -0.00001 -0.00001 0.00000 -0.00001 2.73569 R10 2.49454 0.00000 0.00001 0.00000 0.00001 2.49454 R11 2.56893 0.00001 0.00004 0.00000 0.00004 2.56897 R12 2.49736 -0.00002 -0.00005 0.00000 -0.00005 2.49731 R13 2.46219 0.00001 0.00003 0.00000 0.00003 2.46223 R14 2.60716 -0.00001 -0.00001 0.00000 -0.00001 2.60716 R15 2.19181 0.00001 0.00001 0.00000 0.00001 2.19182 R16 2.04248 0.00001 0.00001 0.00000 0.00001 2.04249 R17 2.04186 -0.00002 -0.00006 0.00000 -0.00006 2.04180 R18 2.93577 0.00000 0.00002 0.00000 0.00002 2.93579 R19 2.06050 0.00000 -0.00001 0.00000 -0.00001 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95529 -0.00002 -0.00007 0.00000 -0.00007 2.95522 R22 2.88413 -0.00001 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84682 0.00000 0.00001 0.00000 0.00002 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06363 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06425 0.00000 -0.00001 0.00000 -0.00001 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 0.00001 0.00002 0.00000 0.00002 2.58135 R30 2.04050 0.00000 -0.00001 0.00000 -0.00001 2.04049 R31 2.78672 0.00001 0.00001 0.00000 0.00001 2.78673 R32 2.71263 -0.00002 -0.00005 0.00000 -0.00005 2.71258 R33 2.64607 0.00001 0.00002 0.00000 0.00002 2.64609 R34 2.64537 0.00000 -0.00001 0.00000 -0.00001 2.64536 R35 2.61843 -0.00001 -0.00002 0.00000 -0.00002 2.61841 R36 2.04922 0.00000 -0.00001 0.00000 -0.00001 2.04921 R37 2.64501 0.00000 0.00002 0.00000 0.00002 2.64503 R38 2.04821 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64401 0.00000 -0.00001 0.00000 -0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 -0.00001 0.00000 0.00000 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 -0.00001 2.63380 R44 2.63592 0.00000 0.00002 0.00000 0.00002 2.63595 R45 2.61783 0.00001 0.00002 0.00000 0.00002 2.61785 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61721 -0.00001 -0.00003 0.00000 -0.00003 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 -0.00001 0.00000 -0.00002 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 -0.00001 -0.00002 0.00000 -0.00002 1.56333 A2 1.86067 -0.00001 -0.00005 0.00000 -0.00005 1.86061 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11306 -0.00001 -0.00006 0.00000 -0.00007 2.11299 A5 2.25545 0.00001 0.00006 0.00000 0.00006 2.25552 A6 1.78837 0.00000 0.00001 0.00000 0.00001 1.78838 A7 1.78569 0.00001 0.00003 0.00000 0.00003 1.78572 A8 1.95773 -0.00002 -0.00007 0.00000 -0.00007 1.95766 A9 2.00898 -0.00002 -0.00005 0.00000 -0.00005 2.00893 A10 2.12276 0.00001 0.00001 0.00000 0.00001 2.12277 A11 2.15143 0.00001 0.00004 0.00000 0.00004 2.15147 A12 1.92893 0.00000 0.00001 0.00000 0.00001 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20987 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95453 -0.00001 -0.00004 0.00000 -0.00004 1.95449 A16 1.90061 0.00000 0.00002 0.00000 0.00002 1.90063 A17 1.86027 0.00001 0.00002 0.00000 0.00002 1.86029 A18 1.93130 0.00001 0.00004 0.00000 0.00005 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89713 0.00000 -0.00004 0.00000 -0.00004 1.89709 A21 1.91342 0.00001 0.00011 0.00000 0.00011 1.91353 A22 1.92945 -0.00001 0.00000 0.00000 0.00000 1.92945 A23 1.86963 0.00000 0.00002 0.00000 0.00001 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90817 -0.00001 -0.00008 0.00000 -0.00008 1.90809 A26 1.92759 0.00000 -0.00005 0.00000 -0.00005 1.92754 A27 1.94413 0.00000 -0.00001 0.00000 0.00000 1.94413 A28 1.92667 -0.00001 -0.00004 0.00000 -0.00004 1.92663 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91482 0.00001 0.00001 0.00000 0.00001 1.91483 A31 1.90220 0.00000 0.00003 0.00000 0.00003 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92291 -0.00001 -0.00006 0.00000 -0.00005 1.92286 A34 1.92530 0.00000 0.00001 0.00000 0.00001 1.92530 A35 1.92879 0.00000 -0.00002 0.00000 -0.00002 1.92877 A36 1.89862 0.00000 0.00004 0.00000 0.00004 1.89866 A37 1.89669 0.00000 -0.00001 0.00000 -0.00001 1.89668 A38 1.89079 0.00000 0.00004 0.00000 0.00004 1.89082 A39 1.98473 0.00002 0.00005 0.00000 0.00005 1.98478 A40 2.14641 -0.00001 -0.00001 0.00000 -0.00001 2.14640 A41 2.15196 -0.00001 -0.00004 0.00000 -0.00004 2.15192 A42 1.92594 0.00001 0.00001 0.00000 0.00001 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00001 2.10973 A44 2.24731 0.00000 -0.00002 0.00000 -0.00002 2.24729 A45 1.99292 0.00001 0.00003 0.00000 0.00003 1.99295 A46 2.08177 -0.00001 -0.00002 0.00000 -0.00002 2.08175 A47 2.20844 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11338 0.00000 -0.00002 0.00000 -0.00002 2.11336 A49 2.09041 0.00000 0.00002 0.00000 0.00002 2.09043 A50 2.07939 0.00000 0.00001 0.00000 0.00001 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 -0.00001 0.00000 -0.00001 2.07645 A54 2.08795 0.00000 -0.00001 0.00000 -0.00001 2.08794 A55 2.09920 0.00000 0.00001 0.00000 0.00001 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09287 0.00000 -0.00001 0.00000 -0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08787 0.00000 0.00001 0.00000 0.00001 2.08788 A61 2.09575 0.00000 -0.00002 0.00000 -0.00002 2.09572 A62 2.09956 0.00000 0.00001 0.00000 0.00001 2.09958 A63 2.10634 0.00000 -0.00001 0.00000 -0.00001 2.10633 A64 2.08526 0.00000 0.00001 0.00000 0.00001 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 -0.00001 2.09924 A67 2.13975 -0.00001 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08888 0.00000 -0.00004 0.00000 -0.00004 2.08884 A71 2.10126 0.00001 0.00004 0.00000 0.00004 2.10130 A72 2.06891 0.00000 -0.00001 0.00000 -0.00001 2.06890 A73 2.07602 0.00000 0.00001 0.00000 0.00001 2.07604 A74 2.13826 0.00000 -0.00001 0.00000 -0.00001 2.13825 A75 2.06199 0.00000 0.00002 0.00000 0.00002 2.06200 A76 2.10259 0.00000 -0.00003 0.00000 -0.00003 2.10256 A77 2.11861 0.00000 0.00001 0.00000 0.00001 2.11863 A78 2.08164 0.00000 -0.00001 0.00000 0.00000 2.08164 A79 2.11823 0.00001 0.00005 0.00000 0.00005 2.11828 A80 2.08332 -0.00001 -0.00004 0.00000 -0.00004 2.08327 A81 2.08378 -0.00001 -0.00001 0.00000 -0.00001 2.08377 A82 2.05168 0.00001 0.00002 0.00000 0.00002 2.05170 A83 2.14768 0.00000 -0.00001 0.00000 -0.00001 2.14768 A84 3.14146 0.00000 0.00004 0.00000 0.00004 3.14150 A85 3.14187 0.00000 0.00001 0.00001 0.00002 3.14189 D1 0.00018 0.00000 0.00007 0.00000 0.00008 0.00026 D2 3.12768 0.00000 -0.00006 0.00000 -0.00006 3.12761 D3 0.00813 0.00000 -0.00006 0.00000 -0.00006 0.00807 D4 -3.11310 0.00000 0.00000 -0.00001 -0.00001 -3.11310 D5 1.26459 0.00000 -0.00012 0.00000 -0.00012 1.26447 D6 -0.84878 0.00000 -0.00019 0.00000 -0.00019 -0.84896 D7 -2.94986 0.00000 -0.00014 0.00000 -0.00014 -2.95000 D8 0.00507 0.00000 0.00001 0.00000 0.00001 0.00508 D9 3.08674 0.00000 -0.00007 0.00001 -0.00006 3.08668 D10 -0.00614 0.00000 0.00006 0.00000 0.00006 -0.00608 D11 -3.14002 0.00000 -0.00012 0.00000 -0.00012 -3.14014 D12 -3.08147 0.00001 0.00015 -0.00001 0.00014 -3.08133 D13 0.06784 0.00000 -0.00003 0.00000 -0.00003 0.06780 D14 -1.58273 0.00000 0.00014 -0.00001 0.00013 -1.58259 D15 2.55888 0.00000 0.00010 -0.00001 0.00009 2.55897 D16 0.51515 0.00000 0.00013 -0.00001 0.00012 0.51527 D17 1.48597 0.00000 0.00004 0.00000 0.00004 1.48602 D18 -0.65561 0.00000 0.00000 0.00000 0.00000 -0.65561 D19 -2.69934 0.00000 0.00003 0.00000 0.00003 -2.69931 D20 -0.00254 -0.00001 -0.00008 0.00000 -0.00007 -0.00262 D21 3.13201 0.00000 -0.00001 0.00000 -0.00001 3.13199 D22 -0.00096 0.00001 0.00011 0.00000 0.00011 -0.00086 D23 -3.13538 0.00000 0.00004 0.00000 0.00004 -3.13534 D24 0.00421 -0.00001 -0.00010 0.00000 -0.00009 0.00412 D25 3.13773 0.00000 0.00009 0.00000 0.00009 3.13782 D26 -0.00846 0.00000 -0.00007 0.00000 -0.00007 -0.00853 D27 -3.13590 0.00000 0.00007 0.00000 0.00007 -3.13583 D28 0.01513 0.00000 0.00002 0.00000 0.00002 0.01515 D29 -3.13642 0.00000 0.00012 0.00000 0.00013 -3.13630 D30 0.95271 0.00000 0.00001 -0.00002 0.00000 0.95271 D31 3.07477 0.00000 0.00009 -0.00001 0.00007 3.07484 D32 -1.09200 0.00000 -0.00002 -0.00001 -0.00004 -1.09203 D33 3.07677 0.00000 0.00004 -0.00002 0.00002 3.07679 D34 -1.08436 0.00000 0.00011 -0.00001 0.00010 -1.08426 D35 1.03206 0.00000 0.00000 -0.00001 -0.00001 1.03205 D36 -1.11124 0.00000 0.00001 -0.00001 0.00000 -1.11124 D37 1.01082 0.00000 0.00009 -0.00001 0.00007 1.01089 D38 3.12724 0.00000 -0.00002 -0.00001 -0.00003 3.12721 D39 -1.04248 0.00000 0.00016 0.00000 0.00016 -1.04233 D40 1.08933 0.00001 0.00014 0.00000 0.00014 1.08946 D41 -3.13072 0.00000 0.00012 0.00000 0.00012 -3.13060 D42 3.12828 -0.00001 0.00002 0.00000 0.00002 3.12830 D43 -1.02310 -0.00001 0.00000 0.00000 0.00000 -1.02310 D44 1.04004 -0.00001 -0.00001 0.00000 -0.00002 1.04003 D45 1.02358 0.00001 0.00015 0.00000 0.00015 1.02373 D46 -3.12779 0.00001 0.00013 0.00000 0.00013 -3.12767 D47 -1.06465 0.00000 0.00012 0.00000 0.00011 -1.06454 D48 -0.02890 0.00000 0.00011 0.00000 0.00011 -0.02880 D49 -3.13849 0.00000 -0.00001 0.00000 -0.00001 -3.13849 D50 2.04324 0.00001 0.00021 -0.00001 0.00020 2.04344 D51 -1.06634 0.00001 0.00009 0.00000 0.00009 -1.06626 D52 -2.13117 0.00000 0.00013 -0.00001 0.00012 -2.13105 D53 1.04243 0.00000 0.00001 0.00000 0.00001 1.04244 D54 1.00733 0.00000 -0.00028 0.00001 -0.00026 1.00707 D55 3.10378 0.00000 -0.00025 0.00001 -0.00024 3.10354 D56 -1.08894 0.00000 -0.00021 0.00001 -0.00020 -1.08915 D57 -1.13131 0.00000 -0.00023 0.00001 -0.00021 -1.13152 D58 0.96514 0.00000 -0.00020 0.00001 -0.00019 0.96494 D59 3.05560 0.00000 -0.00016 0.00001 -0.00015 3.05545 D60 3.08527 0.00000 -0.00025 0.00001 -0.00024 3.08504 D61 -1.10147 0.00000 -0.00023 0.00001 -0.00022 -1.10168 D62 0.98900 0.00000 -0.00019 0.00001 -0.00018 0.98882 D63 2.36943 0.00000 0.00026 0.00000 0.00026 2.36969 D64 -0.78760 0.00000 0.00011 -0.00001 0.00011 -0.78750 D65 -1.76478 0.00000 0.00023 0.00000 0.00023 -1.76455 D66 1.36137 0.00000 0.00008 0.00000 0.00008 1.36145 D67 0.30939 0.00000 0.00027 0.00000 0.00027 0.30966 D68 -2.84764 0.00000 0.00012 0.00000 0.00012 -2.84753 D69 -0.01469 0.00000 0.00003 0.00000 0.00004 -0.01466 D70 3.13771 0.00000 -0.00008 0.00000 -0.00008 3.13764 D71 3.10448 0.00000 -0.00003 0.00001 -0.00002 3.10446 D72 -0.02630 0.00000 -0.00014 0.00000 -0.00014 -0.02644 D73 2.83246 0.00000 -0.00051 0.00001 -0.00051 2.83195 D74 -0.30696 0.00000 -0.00048 0.00001 -0.00046 -0.30742 D75 -0.32045 0.00000 -0.00040 0.00001 -0.00039 -0.32083 D76 2.82333 0.00000 -0.00036 0.00002 -0.00034 2.82298 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02742 0.00000 -0.00011 0.00000 -0.00011 -0.02753 D79 -0.01117 0.00000 -0.00004 0.00000 -0.00004 -0.01121 D80 3.11200 0.00000 -0.00015 -0.00001 -0.00015 3.11185 D81 -3.13629 0.00000 0.00005 0.00000 0.00005 -3.13624 D82 -0.00109 0.00000 -0.00006 0.00000 -0.00006 -0.00115 D83 0.00744 0.00000 0.00009 0.00000 0.00009 0.00753 D84 -3.14055 0.00000 -0.00003 0.00001 -0.00002 -3.14057 D85 0.00732 0.00000 -0.00004 0.00000 -0.00004 0.00728 D86 3.13923 0.00000 -0.00002 0.00000 -0.00003 3.13921 D87 -3.11610 0.00000 0.00007 0.00001 0.00007 -3.11602 D88 0.01582 0.00000 0.00008 0.00000 0.00009 0.01590 D89 3.13788 0.00000 0.00009 0.00000 0.00009 3.13797 D90 0.00033 0.00000 0.00007 0.00000 0.00007 0.00040 D91 0.00596 0.00000 0.00007 0.00000 0.00007 0.00603 D92 -3.13160 0.00000 0.00005 0.00000 0.00005 -3.13155 D93 -3.14155 0.00000 -0.00003 0.00000 -0.00003 -3.14158 D94 0.00322 0.00000 -0.00005 0.00000 -0.00005 0.00318 D95 -0.00400 0.00000 -0.00001 0.00000 -0.00001 -0.00401 D96 3.14078 0.00000 -0.00003 0.00000 -0.00003 3.14075 D97 0.00005 0.00000 -0.00007 0.00000 -0.00007 -0.00001 D98 -3.13512 0.00000 0.00005 -0.00001 0.00005 -3.13508 D99 3.13846 0.00000 -0.00005 0.00000 -0.00005 3.13841 D100 0.00328 0.00000 0.00007 0.00000 0.00006 0.00334 D101 -3.10957 0.00000 -0.00009 0.00000 -0.00009 -3.10965 D102 0.02730 0.00000 -0.00009 0.00000 -0.00009 0.02721 D103 0.00173 0.00000 0.00002 0.00000 0.00002 0.00176 D104 3.13860 0.00000 0.00003 0.00000 0.00002 3.13862 D105 -0.02221 0.00000 0.00007 0.00000 0.00007 -0.02214 D106 3.10858 0.00000 0.00014 0.00000 0.00014 3.10872 D107 -3.13275 0.00000 -0.00004 0.00000 -0.00004 -3.13280 D108 -0.00196 0.00000 0.00002 0.00000 0.00003 -0.00193 D109 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D110 -0.00039 0.00000 -0.00005 0.00000 -0.00005 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13722 0.00000 -0.00005 0.00000 -0.00005 -3.13727 D113 -3.14039 0.00000 -0.00003 0.00000 -0.00003 -3.14042 D114 0.00060 0.00000 0.00002 0.00000 0.00003 0.00063 D115 -0.00085 0.00000 0.00002 0.00000 0.00002 -0.00083 D116 3.14015 0.00000 0.00007 0.00000 0.00007 3.14022 D117 0.00066 0.00000 0.00003 0.00000 0.00003 0.00069 D118 3.14112 0.00000 0.00004 0.00000 0.00004 3.14116 D119 -3.14033 0.00000 -0.00003 0.00000 -0.00003 -3.14036 D120 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00011 D121 3.13175 0.00000 0.00001 0.00000 0.00001 3.13176 D122 0.00076 0.00000 -0.00005 0.00000 -0.00005 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13972 0.00000 -0.00006 0.00000 -0.00006 -3.13978 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001855 0.000006 NO RMS Displacement 0.000323 0.000004 NO Predicted change in Energy=-2.162299D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927689 6.677272 2 9 0 -2.006967 10.812355 2.835641 3 9 0 2.412112 9.469380 -0.000047 4 8 0 1.072980 8.393422 4.471275 5 7 0 1.117240 11.169735 5.084407 6 7 0 2.151828 10.906582 5.914619 7 7 0 2.699546 12.550980 4.462297 8 7 0 -0.511398 7.358180 6.486234 9 7 0 3.789822 4.281878 11.978556 10 6 0 3.071516 11.759410 5.503034 11 6 0 1.463950 12.145407 4.227287 12 6 0 -0.104886 10.396151 5.145330 13 6 0 -0.064483 9.169025 4.193460 14 6 0 -1.365211 8.319468 4.372185 15 6 0 -1.373806 7.104271 3.433550 16 6 0 -1.499403 7.859320 5.800380 17 6 0 -2.209270 7.235642 8.040551 18 6 0 -0.890956 7.007081 7.765334 19 6 0 2.997866 4.744229 11.268406 20 6 0 0.109676 6.428944 8.681391 21 6 0 -0.108391 6.398434 10.064220 22 6 0 0.832836 5.843591 10.916354 23 6 0 2.017518 5.316148 10.389602 24 6 0 2.251276 5.348883 9.010512 25 6 0 1.300584 5.902552 8.167324 26 6 0 0.062489 9.652373 2.751381 27 6 0 1.188019 9.325425 1.997178 28 6 0 1.313317 9.799637 0.701609 29 6 0 0.353020 10.600228 0.105822 30 6 0 -0.775526 10.932559 0.846862 31 6 0 -0.899217 10.457742 2.141297 32 1 0 4.042627 11.816748 5.974061 33 1 0 0.794404 12.524832 3.468885 34 1 0 0.904587 7.946445 5.320430 35 1 0 -2.219799 8.957076 4.135875 36 1 0 -2.757786 7.022027 8.945771 37 1 0 -1.011559 6.825562 10.485844 38 1 0 0.658255 5.825445 11.985909 39 1 0 3.169985 4.940382 8.605400 40 1 0 1.475395 5.924212 7.098168 41 1 0 1.961313 8.705389 2.430194 42 1 0 0.485534 10.953754 -0.909411 43 1 0 -1.558838 11.555839 0.432531 44 1 0 -0.946224 11.045168 4.900735 45 1 0 -0.210262 10.061459 6.177638 46 1 0 -0.494660 6.482314 3.614680 47 1 0 -2.270439 6.502951 3.599948 48 1 0 -1.365069 7.426685 2.389979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904234 0.000000 3 F 8.727982 5.419684 0.000000 4 O 4.649172 4.244126 4.789956 0.000000 5 N 5.471876 3.865920 5.515394 2.843555 0.000000 6 N 5.993644 5.175380 6.092337 3.092431 1.352359 7 N 7.660613 5.274475 5.430597 4.464424 2.190559 8 N 2.553183 5.243556 7.421315 2.764424 4.375561 9 N 9.348851 12.642895 13.126126 8.980272 10.105175 10 C 7.268988 5.814025 5.996912 4.048277 2.083785 11 C 6.607206 3.970009 5.092198 3.780182 1.344171 12 C 4.096442 3.020894 5.802507 2.419223 1.447666 13 C 4.035582 2.883999 4.879471 1.404479 2.488594 14 C 2.848917 2.997883 5.891254 2.441324 3.846277 15 C 3.717694 3.808973 5.631741 2.953904 5.045656 16 C 1.733257 4.215177 7.178941 2.944307 4.279988 17 C 1.718008 6.318615 9.539286 4.985314 5.939828 18 C 2.539608 6.326726 8.790581 4.077966 5.343025 19 C 8.191601 11.531784 12.233078 7.951276 9.114041 20 C 3.986072 7.607053 9.482237 4.744703 6.035610 21 C 4.704305 8.679841 10.820033 6.054474 7.004715 22 C 6.078619 9.902071 11.610696 6.935297 7.903183 23 C 6.760616 10.171877 11.195974 6.737088 7.951106 24 C 6.292514 9.279611 9.909315 5.591267 7.112149 25 C 4.975493 7.966988 8.981297 4.462849 6.105835 26 C 5.265227 2.373880 3.622785 2.358831 2.976222 27 C 6.429395 3.622418 2.346920 2.646322 3.596869 28 C 7.599759 4.074798 1.344894 4.030581 4.596143 29 C 7.843575 3.614754 2.351572 4.944241 5.068992 30 C 6.923852 2.342251 3.608211 4.795890 4.647107 31 C 5.599981 1.354612 4.065356 3.685074 3.637983 32 H 8.069577 6.888837 6.622589 4.774550 3.125380 33 H 6.765443 3.343838 4.897577 4.260391 2.133171 34 H 4.126968 4.781711 5.735803 0.974273 3.238909 35 H 2.848866 2.275515 6.230803 3.357468 4.114779 36 H 2.453894 7.229385 10.618146 6.047860 6.865089 37 H 4.432342 8.683948 11.343068 6.555801 7.251149 38 H 6.777320 10.756397 12.649799 7.952121 8.740872 39 H 7.114982 9.724763 9.753969 5.780303 7.444193 40 H 4.914960 7.361381 7.989387 3.627603 5.630189 41 H 6.571668 4.511202 2.587078 2.247770 3.718912 42 H 8.877748 4.500885 2.596539 5.987668 6.030883 43 H 7.363207 2.555098 4.506538 5.765310 5.380559 44 H 4.130821 2.333236 6.146478 3.360562 2.075364 45 H 3.541996 3.867937 6.737299 2.709379 2.045897 46 H 4.208306 4.652229 5.517077 2.616025 5.170130 47 H 3.467242 4.384580 6.609534 3.938469 5.954734 48 H 4.613216 3.474681 4.914460 3.348202 5.237579 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473328 6.432079 0.000000 9 N 9.129132 11.227684 7.624285 0.000000 10 C 1.320055 1.359440 5.759755 9.917754 0.000000 11 C 2.203396 1.321521 5.649989 11.283924 2.088251 12 C 2.438258 3.602036 3.345525 9.962232 3.475048 13 C 3.300534 4.376043 2.955622 9.967326 4.273122 14 C 4.630532 5.868225 2.474323 10.036602 5.726829 15 C 5.748336 6.878746 3.182310 10.375263 6.761211 16 C 4.757136 6.436871 1.302955 8.885035 6.016014 17 C 6.083960 8.071753 2.305144 7.760265 7.402039 18 C 5.281078 7.384888 1.379649 6.862045 6.588157 19 C 8.206912 10.361345 6.482040 1.159860 9.080623 20 C 5.645764 7.873214 2.463316 5.387455 6.876650 21 C 6.530787 8.781792 3.726327 4.831207 7.723749 22 C 7.238160 9.493604 4.871027 3.508702 8.325421 23 C 7.162155 9.377681 5.079526 2.595294 8.155065 24 C 6.362582 8.529795 4.247543 3.509261 7.353234 25 C 5.553342 7.738599 2.868483 4.832016 6.673637 26 C 3.993051 4.275889 4.420610 11.308226 4.589711 27 C 4.333051 4.331943 5.187455 11.481927 4.665070 28 C 5.394804 4.861511 6.538515 12.796416 5.475917 29 C 6.088653 5.318881 7.208866 13.881462 6.153359 30 C 5.852542 5.269420 6.681951 13.747312 6.096176 31 C 4.873221 4.766526 5.351277 12.525975 5.363052 32 H 2.099299 2.151370 6.393770 9.638057 1.080838 33 H 3.231555 2.148748 6.124034 12.220201 3.147836 34 H 3.266662 5.015975 1.926180 8.129224 4.389491 35 H 5.106430 6.101037 3.316517 10.930721 6.141678 36 H 6.955714 8.969578 3.347922 7.718638 8.262929 37 H 6.896219 9.101419 4.065799 5.634872 8.114355 38 H 8.056629 10.295845 5.827846 3.491327 9.113914 39 H 6.623631 8.678008 4.887657 3.492278 7.492231 40 H 5.165497 7.236050 2.525485 5.645530 6.256324 41 H 4.125865 4.411689 4.937685 10.680922 4.472354 42 H 7.024682 6.025631 8.283573 14.883949 6.961023 43 H 6.651606 5.946692 7.440751 14.657058 6.869616 44 H 3.262682 3.968795 4.036924 10.875099 4.124941 45 H 2.522475 4.196081 2.737450 9.113445 3.756088 46 H 5.645155 6.910146 3.002207 9.651587 6.643135 47 H 6.656283 7.875471 3.486587 10.576436 7.732307 48 H 6.074647 6.861049 4.184825 11.331528 6.938798 11 12 13 14 15 11 C 0.000000 12 C 2.522686 0.000000 13 C 3.346058 1.553553 0.000000 14 C 4.760563 2.549271 1.563836 0.000000 15 C 5.839172 3.921328 2.560273 1.535516 0.000000 16 C 5.443035 2.968043 2.521213 1.506482 2.487520 17 C 7.220757 4.774888 4.810218 3.917146 4.683985 18 C 6.668264 4.355240 4.256211 3.668887 4.359695 19 C 10.329941 8.891758 8.888850 8.909357 9.277191 20 C 7.372316 5.318693 5.261168 4.931392 5.495145 21 C 8.340848 6.338552 6.491835 6.137527 6.787139 22 C 9.211667 7.410117 7.553872 7.333998 7.902590 23 C 9.215169 7.603513 7.587592 7.528087 7.942614 24 C 8.348165 6.779826 6.569642 6.589190 6.879325 25 C 7.384025 5.594661 5.322109 5.229821 5.568223 26 C 3.218324 2.512411 1.526217 2.538103 3.003518 27 C 3.605804 3.567760 2.533156 3.629268 3.682342 28 C 4.237421 4.702530 3.806446 4.778969 4.684990 29 C 4.539627 5.064382 4.351028 5.133813 5.126151 30 C 4.232438 4.383414 3.849073 4.427627 4.658829 31 C 3.575489 3.107887 2.562996 3.125096 3.625041 32 H 3.131902 4.461699 5.200897 6.636391 7.615733 33 H 1.080476 2.854903 3.538946 4.813000 5.838224 34 H 4.374829 2.655326 1.924541 2.488031 3.075817 35 H 4.872763 2.750053 2.166478 1.092111 2.154495 36 H 8.144702 5.732883 5.869236 4.953818 5.683902 37 H 8.578953 6.487854 6.781066 6.303464 7.067089 38 H 10.039286 8.262400 8.510237 8.263374 8.882990 39 H 8.601791 7.243085 6.914363 7.064441 7.216404 40 H 6.851668 5.129240 4.619238 4.608392 4.789563 41 H 3.912881 3.807862 2.725420 3.871178 3.833187 42 H 5.363115 6.108961 5.433882 6.185465 6.094011 43 H 4.887229 5.066490 4.698358 5.102201 5.371853 44 H 2.733678 1.090367 2.190347 2.807910 4.226834 45 H 3.309032 1.090313 2.180516 2.761902 4.198668 46 H 6.023460 4.220537 2.781808 2.169517 1.092033 47 H 6.795331 4.715382 3.510904 2.171524 1.092348 48 H 5.800464 4.242375 2.824857 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734890 6.613656 5.702189 0.000000 20 C 3.596572 2.537508 1.474676 4.227594 0.000000 21 C 4.716930 3.034773 2.503545 3.719582 1.400250 22 C 5.972913 4.411627 3.775460 2.453547 2.420879 23 C 6.316439 5.202714 4.266762 1.435434 2.792160 24 C 5.538486 4.939348 3.764799 2.453791 2.421013 25 C 4.155874 3.756631 2.486852 3.720106 1.399863 26 C 3.866645 6.243140 5.748595 10.258949 6.749647 27 C 4.882218 7.240934 6.555034 10.498504 7.364179 28 C 6.137890 8.534798 7.909071 11.834359 8.745699 29 C 6.585746 8.991424 8.551392 12.879877 9.539351 30 C 5.874193 8.214134 7.955373 12.694192 9.079977 31 C 4.527793 6.848312 6.598251 11.451445 7.747380 32 H 6.812159 8.021418 7.119115 8.896187 7.199040 33 H 5.697756 7.609055 7.193433 11.235014 8.049777 34 H 2.452980 4.195285 3.175521 7.072088 3.772367 35 H 2.120051 4.267311 4.329119 9.790051 5.699089 36 H 3.489709 1.079779 2.208780 6.611393 2.940064 37 H 4.822885 2.753567 2.729225 4.584740 2.161139 38 H 6.859511 5.077125 4.648610 2.675372 3.403673 39 H 6.179929 5.875684 4.633379 2.675762 3.403981 40 H 3.778667 4.023021 2.686510 4.593600 2.150939 41 H 4.904136 7.143531 6.283582 9.740597 6.905666 42 H 7.650934 10.059232 9.629234 13.898534 10.611251 43 H 6.517790 8.773205 8.654897 13.585940 9.854576 44 H 3.356337 5.095706 4.951275 9.787998 6.059522 45 H 2.579462 3.930868 3.509038 8.030003 4.423382 46 H 2.771812 4.805802 4.202423 8.590588 5.102905 47 H 2.697431 4.501059 4.416736 9.468547 5.611727 48 H 3.440357 5.716480 5.412513 10.249744 6.538519 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399691 0.000000 24 C 2.789245 2.426714 1.399144 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005931 9.042512 8.998189 7.904905 6.702721 27 C 8.679005 9.581285 9.337834 8.132051 7.056872 28 C 10.062203 10.964587 10.698354 9.472426 8.421659 29 C 10.818395 11.820466 11.681104 10.510638 9.378372 30 C 10.293836 11.396451 11.419678 10.343314 9.121424 31 C 8.937343 10.064393 10.147801 9.122069 7.867775 32 H 7.957291 8.390925 8.115163 7.366291 6.878003 33 H 9.046891 10.005260 10.067643 9.182937 8.135486 34 H 5.091759 5.978420 5.818383 4.709310 3.526914 35 H 6.793376 8.061467 8.385720 7.534696 6.162450 36 H 2.942633 4.261980 5.272399 5.281505 4.281305 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.872999 39 H 3.873219 3.408601 2.157025 1.083981 2.147636 40 H 3.395693 3.872715 3.390748 2.142441 1.083569 41 H 8.239179 9.026530 8.651144 7.392617 6.419277 42 H 11.896397 12.887323 12.719955 11.529843 10.419504 43 H 11.021436 12.176223 12.282805 11.252778 9.998148 44 H 6.996834 8.149179 8.469539 7.717638 6.493478 45 H 5.341690 6.429144 6.724702 6.024344 4.851600 46 H 6.461642 7.448802 7.319191 6.159532 4.928042 47 H 6.817051 7.974638 8.117541 7.145066 5.828688 48 H 7.844139 8.946287 8.938133 7.824747 6.542661 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405790 1.385307 0.000000 29 C 2.825212 2.428904 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378963 2.720499 2.394067 1.384310 32 H 5.559828 5.492820 6.270297 7.037709 7.091161 33 H 3.049841 3.543594 3.918390 3.899886 3.446015 34 H 3.196769 3.609144 4.993484 5.876983 5.634933 35 H 2.758459 4.040164 4.998700 5.055757 4.099520 36 H 7.296789 8.316127 9.604957 10.031218 9.209449 37 H 8.304598 9.118383 10.487203 11.129018 10.480130 38 H 10.013831 10.597417 11.981600 12.807349 12.337614 39 H 8.131970 8.174680 9.462003 10.593016 10.567316 40 H 5.898309 6.137666 7.480719 8.486328 8.320398 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404879 2.147696 1.083161 2.162225 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752653 3.992887 4.928442 4.987704 4.059028 45 H 3.461355 4.469137 5.690057 6.121643 5.430977 46 H 3.332413 3.678451 4.770681 5.476118 5.248275 47 H 4.010171 4.743012 5.666729 5.989919 5.425465 48 H 2.668749 3.205895 3.956671 4.270899 3.875555 31 32 33 34 35 31 C 0.000000 32 H 6.399906 0.000000 33 H 2.983906 4.162721 0.000000 34 H 4.434772 5.025313 4.939836 0.000000 35 H 2.823876 7.125632 4.717963 3.490892 0.000000 36 H 7.845972 8.835498 8.537868 5.235516 5.212383 37 H 9.101473 8.415042 9.218508 5.622233 6.806269 38 H 10.990918 9.137396 10.836974 6.999138 8.928232 39 H 9.422542 7.414166 9.463142 4.995946 8.072190 40 H 7.124763 6.525050 7.563308 2.752381 5.623869 41 H 3.367022 5.154747 4.126585 3.169563 4.522653 42 H 3.386795 7.796144 4.661885 6.930399 6.063041 43 H 2.135602 7.883720 3.961835 6.556503 4.572220 44 H 2.821662 5.161008 2.696179 3.633694 2.562642 45 H 4.113848 4.605383 3.796696 2.539878 3.070292 46 H 4.258938 7.389848 6.180208 2.647859 3.061404 47 H 4.432639 8.586481 6.758216 3.889026 2.512471 48 H 3.076714 7.833357 5.640786 3.742864 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.726900 2.457378 0.000000 39 H 6.291865 4.957347 4.303483 0.000000 40 H 4.747489 4.298107 4.956559 2.472105 0.000000 41 H 8.219267 8.790063 10.064975 7.332758 5.455369 42 H 11.095144 12.212088 13.878712 11.571454 9.507757 43 H 9.719474 11.124034 13.085620 11.529173 9.238642 44 H 5.985795 7.000199 8.945365 8.242338 6.075948 45 H 4.836381 5.447361 7.241143 6.598904 4.561319 46 H 5.816662 6.899123 8.475740 6.380789 4.040704 47 H 5.393029 7.007454 8.908457 7.556082 5.157883 48 H 6.714300 8.125845 9.936785 8.085783 5.700238 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475702 5.984654 4.538824 0.000000 45 H 4.538502 7.176809 6.087534 1.771949 0.000000 46 H 3.518078 6.435989 6.082697 4.762089 4.411340 47 H 4.911902 6.909367 6.005878 4.906865 4.853019 48 H 3.563919 5.172129 4.573736 4.424110 4.756257 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319100 0.0729732 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763091742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338529555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000387 -0.000017 -0.000047 Rot= 1.000000 -0.000001 0.000005 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3658 3551. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3671 3472. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000016 0.000002320 0.000001148 2 9 -0.000000279 0.000002035 0.000001617 3 9 -0.000002606 -0.000000250 -0.000000173 4 8 -0.000001603 -0.000000106 0.000000338 5 7 0.000000795 -0.000001912 0.000001802 6 7 0.000001509 -0.000001210 -0.000000787 7 7 0.000002843 -0.000001746 -0.000000501 8 7 -0.000000275 0.000000311 -0.000000069 9 7 -0.000000334 -0.000002683 -0.000002258 10 6 0.000001244 -0.000000899 -0.000001373 11 6 0.000003325 0.000000684 0.000000409 12 6 0.000001588 0.000000433 0.000000191 13 6 0.000000040 -0.000000044 -0.000000431 14 6 -0.000000247 0.000001368 0.000000914 15 6 -0.000001653 0.000001095 0.000000401 16 6 -0.000000374 0.000000984 0.000000400 17 6 0.000000315 0.000001399 0.000000782 18 6 -0.000000175 0.000000730 0.000000070 19 6 0.000000880 -0.000003466 -0.000000883 20 6 0.000000400 -0.000000053 -0.000000182 21 6 0.000000764 -0.000000632 0.000000156 22 6 0.000000384 -0.000000727 -0.000000835 23 6 -0.000000942 -0.000001440 -0.000000721 24 6 -0.000000877 -0.000001516 -0.000001959 25 6 -0.000000062 -0.000000713 -0.000000741 26 6 -0.000000925 0.000000888 0.000000573 27 6 -0.000000892 0.000000094 -0.000000636 28 6 -0.000000052 -0.000000185 -0.000001085 29 6 -0.000001184 0.000000750 0.000000803 30 6 0.000000147 0.000001523 -0.000000062 31 6 0.000000868 0.000000379 0.000001009 32 1 0.000002077 -0.000002443 -0.000001134 33 1 0.000001487 0.000000075 0.000000006 34 1 -0.000000123 -0.000000693 -0.000000107 35 1 -0.000000126 0.000001793 0.000000972 36 1 0.000000196 0.000001227 0.000000988 37 1 0.000000894 -0.000000040 0.000000201 38 1 0.000000952 -0.000001267 -0.000000551 39 1 -0.000000943 -0.000002346 -0.000001530 40 1 -0.000001253 -0.000001198 -0.000000628 41 1 -0.000001058 -0.000000699 -0.000000565 42 1 -0.000000941 0.000000756 0.000000385 43 1 -0.000000146 0.000001937 0.000001115 44 1 0.000001048 0.000000846 0.000000891 45 1 0.000001352 0.000000200 0.000000751 46 1 -0.000002100 0.000001010 0.000000051 47 1 -0.000002021 0.000001789 0.000000720 48 1 -0.000001934 0.000001640 0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003466 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 0.000001646 RMS 0.000000273 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= -2.17D-08 DEPred=-2.16D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.46D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00005 0.00197 0.00403 0.00477 0.00535 Eigenvalues --- 0.00772 0.00839 0.00916 0.01159 0.01588 Eigenvalues --- 0.01628 0.01733 0.01788 0.01868 0.01990 Eigenvalues --- 0.01999 0.02059 0.02106 0.02158 0.02177 Eigenvalues --- 0.02191 0.02247 0.02255 0.02316 0.02378 Eigenvalues --- 0.02422 0.02509 0.02658 0.02697 0.02756 Eigenvalues --- 0.02861 0.03300 0.03404 0.04480 0.04822 Eigenvalues --- 0.04944 0.05046 0.05341 0.05363 0.05595 Eigenvalues --- 0.05716 0.05793 0.06610 0.06865 0.07449 Eigenvalues --- 0.07966 0.08414 0.08610 0.09180 0.10631 Eigenvalues --- 0.12059 0.12630 0.13097 0.13241 0.14481 Eigenvalues --- 0.14620 0.14734 0.14884 0.15316 0.15469 Eigenvalues --- 0.15651 0.15802 0.15889 0.16275 0.16677 Eigenvalues --- 0.17009 0.17746 0.18034 0.19347 0.19855 Eigenvalues --- 0.20839 0.21162 0.21604 0.22073 0.22296 Eigenvalues --- 0.22630 0.22828 0.23209 0.23717 0.24050 Eigenvalues --- 0.24607 0.24893 0.25550 0.27043 0.27651 Eigenvalues --- 0.28361 0.28946 0.29603 0.29832 0.30804 Eigenvalues --- 0.31742 0.32236 0.33776 0.34031 0.34316 Eigenvalues --- 0.34449 0.34548 0.34702 0.34982 0.35262 Eigenvalues --- 0.35319 0.35401 0.35519 0.35624 0.35694 Eigenvalues --- 0.35874 0.36051 0.36242 0.36402 0.36913 Eigenvalues --- 0.37279 0.37697 0.39007 0.39117 0.40869 Eigenvalues --- 0.41455 0.42815 0.43252 0.43870 0.44443 Eigenvalues --- 0.45581 0.45734 0.46175 0.46680 0.47741 Eigenvalues --- 0.47883 0.48447 0.49154 0.49839 0.50792 Eigenvalues --- 0.51162 0.52341 0.52701 0.54350 0.59537 Eigenvalues --- 0.60970 0.64568 1.25510 Eigenvalue 1 is 4.62D-05 Eigenvector: D101 D102 D12 D9 D14 1 -0.24684 -0.19856 -0.18411 0.18300 -0.18199 D106 D33 D16 D34 D30 1 0.18049 0.17647 -0.17366 0.16803 0.16230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 173 172 171 170 169 RFO step: Lambda=-3.67961535D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.20688 0.00736 0.41100 0.37636 -0.00159 Iteration 1 RMS(Cart)= 0.00007373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00001 0.00001 3.27539 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 -0.00001 0.00000 2.55984 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 -0.00001 -0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00001 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 -0.00001 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 -0.00001 -0.00001 2.78672 R32 2.71258 0.00000 0.00000 0.00000 0.00001 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 -0.00001 -0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00001 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 -0.00001 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00001 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 -0.00001 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86061 0.00000 0.00000 -0.00001 -0.00001 1.86060 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11299 0.00000 0.00000 0.00001 0.00001 2.11301 A5 2.25552 0.00000 0.00000 -0.00001 -0.00001 2.25551 A6 1.78838 0.00000 0.00000 0.00001 0.00001 1.78839 A7 1.78572 0.00000 0.00000 0.00001 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 -0.00001 -0.00001 2.00892 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00001 0.00001 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90063 0.00000 0.00000 0.00000 0.00001 1.90064 A17 1.86029 0.00000 0.00000 0.00001 0.00001 1.86030 A18 1.93134 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00001 1.86965 A24 1.91500 0.00000 0.00000 -0.00001 -0.00001 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 -0.00001 -0.00001 1.91482 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00001 0.00001 1.92287 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 -0.00001 -0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00001 0.00001 2.14640 A41 2.15192 0.00000 0.00000 -0.00001 -0.00001 2.15191 A42 1.92595 0.00000 0.00000 0.00001 0.00001 1.92596 A43 2.10973 0.00000 0.00000 -0.00001 -0.00001 2.10972 A44 2.24729 0.00000 0.00000 0.00001 0.00001 2.24730 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08174 A47 2.20844 0.00000 0.00000 0.00001 0.00001 2.20845 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08793 A55 2.09921 0.00000 0.00000 0.00001 0.00001 2.09922 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 -0.00001 0.00000 2.09184 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 -0.00001 -0.00001 2.09156 A66 2.09924 0.00000 0.00000 0.00001 0.00001 2.09925 A67 2.13976 0.00000 0.00000 -0.00001 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08885 A71 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00001 0.00001 2.07604 A74 2.13825 0.00000 0.00000 0.00000 -0.00001 2.13824 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 -0.00001 -0.00001 2.11827 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08328 A81 2.08377 0.00000 0.00000 -0.00001 0.00000 2.08376 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 -0.00001 3.14150 A85 3.14189 0.00000 -0.00001 -0.00001 -0.00002 3.14188 D1 0.00026 0.00000 0.00000 -0.00001 -0.00001 0.00025 D2 3.12761 0.00000 0.00000 -0.00001 -0.00001 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00001 0.00000 0.00000 -3.11310 D5 1.26447 0.00000 0.00000 0.00001 0.00001 1.26449 D6 -0.84896 0.00000 0.00000 0.00002 0.00002 -0.84894 D7 -2.95000 0.00000 0.00000 0.00002 0.00002 -2.94998 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 -0.00001 0.00004 0.00003 3.08671 D10 -0.00608 0.00000 0.00000 0.00001 0.00001 -0.00608 D11 -3.14014 0.00000 0.00000 0.00002 0.00002 -3.14012 D12 -3.08133 0.00000 0.00001 -0.00004 -0.00003 -3.08136 D13 0.06780 0.00000 0.00000 -0.00002 -0.00002 0.06778 D14 -1.58259 0.00000 0.00001 -0.00005 -0.00004 -1.58263 D15 2.55897 0.00000 0.00001 -0.00004 -0.00004 2.55894 D16 0.51527 0.00000 0.00001 -0.00004 -0.00004 0.51523 D17 1.48602 0.00000 0.00000 0.00000 0.00000 1.48602 D18 -0.65561 0.00000 0.00000 0.00001 0.00001 -0.65560 D19 -2.69931 0.00000 0.00000 0.00001 0.00000 -2.69930 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00262 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13198 D22 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D23 -3.13534 0.00000 0.00000 0.00002 0.00002 -3.13532 D24 0.00412 0.00000 0.00000 -0.00001 -0.00001 0.00411 D25 3.13782 0.00000 0.00000 -0.00003 -0.00002 3.13780 D26 -0.00853 0.00000 0.00000 0.00002 0.00002 -0.00851 D27 -3.13583 0.00000 0.00000 0.00002 0.00002 -3.13582 D28 0.01515 0.00000 0.00000 -0.00002 -0.00002 0.01513 D29 -3.13630 0.00000 0.00000 -0.00002 -0.00002 -3.13632 D30 0.95271 0.00000 0.00001 0.00004 0.00006 0.95276 D31 3.07484 0.00000 0.00001 0.00004 0.00005 3.07489 D32 -1.09203 0.00000 0.00001 0.00004 0.00005 -1.09199 D33 3.07679 0.00000 0.00001 0.00005 0.00006 3.07685 D34 -1.08426 0.00000 0.00001 0.00004 0.00006 -1.08420 D35 1.03205 0.00000 0.00001 0.00004 0.00005 1.03210 D36 -1.11124 0.00000 0.00001 0.00003 0.00004 -1.11120 D37 1.01089 0.00000 0.00001 0.00003 0.00004 1.01093 D38 3.12721 0.00000 0.00001 0.00003 0.00004 3.12724 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 -0.00001 -0.00001 1.08945 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 -0.00001 -0.00001 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00001 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02880 0.00000 0.00000 0.00003 0.00003 -0.02876 D49 -3.13849 0.00000 0.00000 -0.00002 -0.00002 -3.13851 D50 2.04344 0.00000 0.00000 0.00003 0.00004 2.04348 D51 -1.06626 0.00000 0.00000 -0.00002 -0.00002 -1.06627 D52 -2.13105 0.00000 0.00000 0.00002 0.00003 -2.13102 D53 1.04244 0.00000 0.00000 -0.00002 -0.00002 1.04242 D54 1.00707 0.00000 -0.00001 0.00000 -0.00002 1.00705 D55 3.10354 0.00000 -0.00001 0.00000 -0.00001 3.10352 D56 -1.08915 0.00000 -0.00001 -0.00001 -0.00002 -1.08917 D57 -1.13152 0.00000 -0.00001 -0.00001 -0.00002 -1.13154 D58 0.96494 0.00000 -0.00001 -0.00001 -0.00002 0.96493 D59 3.05545 0.00000 -0.00001 -0.00001 -0.00002 3.05543 D60 3.08504 0.00000 -0.00001 0.00000 -0.00002 3.08502 D61 -1.10168 0.00000 -0.00001 0.00000 -0.00001 -1.10170 D62 0.98882 0.00000 -0.00001 -0.00001 -0.00002 0.98880 D63 2.36969 0.00000 0.00000 0.00001 0.00001 2.36970 D64 -0.78750 0.00000 0.00000 0.00001 0.00001 -0.78748 D65 -1.76455 0.00000 0.00000 0.00001 0.00001 -1.76454 D66 1.36145 0.00000 0.00000 0.00001 0.00001 1.36146 D67 0.30966 0.00000 0.00000 0.00000 0.00000 0.30966 D68 -2.84753 0.00000 0.00000 0.00001 0.00001 -2.84752 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01464 D70 3.13764 0.00000 0.00000 0.00001 0.00001 3.13765 D71 3.10446 0.00000 -0.00001 0.00001 0.00001 3.10447 D72 -0.02644 0.00000 -0.00001 0.00001 0.00001 -0.02643 D73 2.83195 0.00000 0.00000 0.00003 0.00003 2.83198 D74 -0.30742 0.00000 -0.00001 0.00001 0.00000 -0.30742 D75 -0.32083 0.00000 0.00000 0.00003 0.00003 -0.32080 D76 2.82298 0.00000 -0.00001 0.00001 0.00000 2.82299 D77 3.13260 0.00000 0.00000 0.00001 0.00001 3.13261 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01121 0.00000 0.00000 0.00003 0.00004 -0.01117 D80 3.11185 0.00000 0.00001 0.00002 0.00003 3.11188 D81 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13623 D82 -0.00115 0.00000 0.00000 -0.00001 -0.00002 -0.00117 D83 0.00753 0.00000 0.00000 -0.00001 -0.00001 0.00752 D84 -3.14057 0.00000 -0.00001 -0.00003 -0.00004 -3.14061 D85 0.00728 0.00000 0.00000 -0.00003 -0.00003 0.00725 D86 3.13921 0.00000 0.00000 -0.00001 -0.00001 3.13920 D87 -3.11602 0.00000 0.00000 -0.00002 -0.00002 -3.11605 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01591 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 -0.00003 -0.00003 0.00600 D92 -3.13155 0.00000 0.00000 -0.00002 -0.00003 -3.13157 D93 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14155 D94 0.00318 0.00000 0.00000 0.00003 0.00004 0.00321 D95 -0.00401 0.00000 0.00000 0.00002 0.00003 -0.00399 D96 3.14075 0.00000 0.00000 0.00003 0.00003 3.14078 D97 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D98 -3.13508 0.00000 0.00001 0.00000 0.00001 -3.13506 D99 3.13841 0.00000 0.00000 -0.00002 -0.00003 3.13838 D100 0.00334 0.00000 0.00000 0.00000 0.00001 0.00335 D101 -3.10965 0.00000 0.00000 -0.00006 -0.00006 -3.10972 D102 0.02721 0.00000 0.00000 -0.00005 -0.00005 0.02716 D103 0.00176 0.00000 0.00000 -0.00002 -0.00002 0.00174 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00003 0.00004 -0.02211 D106 3.10872 0.00000 0.00000 0.00005 0.00005 3.10877 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13916 0.00000 0.00000 0.00004 0.00004 3.13921 D110 -0.00044 0.00000 0.00000 0.00002 0.00003 -0.00041 D111 0.00234 0.00000 0.00000 0.00003 0.00003 0.00236 D112 -3.13727 0.00000 0.00000 0.00001 0.00001 -3.13725 D113 -3.14042 0.00000 0.00000 -0.00003 -0.00003 -3.14045 D114 0.00063 0.00000 0.00000 -0.00002 -0.00002 0.00061 D115 -0.00083 0.00000 0.00000 -0.00001 -0.00002 -0.00084 D116 3.14022 0.00000 0.00000 -0.00001 -0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00001 0.00002 3.14117 D119 -3.14036 0.00000 0.00000 -0.00001 -0.00001 -3.14037 D120 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D121 3.13176 0.00000 0.00000 0.00002 0.00002 3.13178 D122 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00001 -0.00873 D124 -3.13978 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 0.000486 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-6.057952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927734 6.677291 2 9 0 -2.006906 10.812373 2.835655 3 9 0 2.412072 9.469196 -0.000092 4 8 0 1.073005 8.393433 4.471320 5 7 0 1.117250 11.169799 5.084398 6 7 0 2.151857 10.906721 5.914610 7 7 0 2.699474 12.551124 4.462261 8 7 0 -0.511396 7.358221 6.486260 9 7 0 3.789822 4.281811 11.978514 10 6 0 3.071496 11.759598 5.503016 11 6 0 1.463901 12.145480 4.227264 12 6 0 -0.104847 10.396178 5.145352 13 6 0 -0.064445 9.169045 4.193487 14 6 0 -1.365183 8.319506 4.372209 15 6 0 -1.373790 7.104302 3.433590 16 6 0 -1.499397 7.859359 5.800403 17 6 0 -2.209276 7.235668 8.040565 18 6 0 -0.890965 7.007098 7.765354 19 6 0 2.997856 4.744153 11.268367 20 6 0 0.109664 6.428935 8.681390 21 6 0 -0.108414 6.398365 10.064215 22 6 0 0.832817 5.843511 10.916338 23 6 0 2.017499 5.316081 10.389571 24 6 0 2.251253 5.348842 9.010480 25 6 0 1.300566 5.902554 8.167309 26 6 0 0.062539 9.652382 2.751400 27 6 0 1.188047 9.325393 1.997185 28 6 0 1.313317 9.799535 0.701584 29 6 0 0.353017 10.600122 0.105793 30 6 0 -0.775506 10.932504 0.846851 31 6 0 -0.899170 10.457737 2.141304 32 1 0 4.042599 11.817005 5.974050 33 1 0 0.794319 12.524862 3.468873 34 1 0 0.904582 7.946458 5.320469 35 1 0 -2.219759 8.957121 4.135887 36 1 0 -2.757807 7.022049 8.945776 37 1 0 -1.011593 6.825463 10.485845 38 1 0 0.658235 5.825320 11.985892 39 1 0 3.169948 4.940325 8.605353 40 1 0 1.475371 5.924224 7.098152 41 1 0 1.961348 8.705367 2.430206 42 1 0 0.485506 10.953600 -0.909462 43 1 0 -1.558820 11.555772 0.432507 44 1 0 -0.946213 11.045163 4.900773 45 1 0 -0.210195 10.061483 6.177663 46 1 0 -0.494647 6.482335 3.614712 47 1 0 -2.270425 6.502990 3.599999 48 1 0 -1.365061 7.426711 2.390019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904234 0.000000 3 F 8.727965 5.419682 0.000000 4 O 4.649177 4.244116 4.789978 0.000000 5 N 5.471902 3.865869 5.515492 2.843594 0.000000 6 N 5.993720 5.175342 6.092445 3.092511 1.352358 7 N 7.660635 5.274383 5.430789 4.464513 2.190558 8 N 2.553184 5.243532 7.421296 2.764412 4.375595 9 N 9.348859 12.642870 13.126087 8.980227 10.105239 10 C 7.269052 5.813967 5.997081 4.048385 2.083790 11 C 6.607206 3.969918 5.092354 3.780241 1.344172 12 C 4.096457 3.020885 5.802566 2.419223 1.447662 13 C 4.035597 2.883989 4.879480 1.404478 2.488603 14 C 2.848926 2.997865 5.891219 2.441322 3.846279 15 C 3.717686 3.808957 5.631664 2.953904 5.045663 16 C 1.733260 4.215162 7.178921 2.944308 4.280014 17 C 1.718009 6.318613 9.539270 4.985308 5.939873 18 C 2.539611 6.326719 8.790571 4.077961 5.343082 19 C 8.191608 11.531763 12.233043 7.951235 9.114114 20 C 3.986073 7.607037 9.482215 4.744678 6.035675 21 C 4.704311 8.679851 10.820034 6.054463 7.004814 22 C 6.078627 9.902073 11.610689 6.935276 7.903276 23 C 6.760618 10.171858 11.195943 6.737051 7.951184 24 C 6.292511 9.279577 9.909268 5.591223 7.112216 25 C 4.975484 7.966946 8.981249 4.462802 6.105884 26 C 5.265245 2.373874 3.622785 2.358839 2.976214 27 C 6.429404 3.622411 2.346920 2.646343 3.596905 28 C 7.599756 4.074798 1.344893 4.030606 4.596207 29 C 7.843562 3.614752 2.351577 4.944258 5.069032 30 C 6.923839 2.342246 3.608218 4.795900 4.647111 31 C 5.599986 1.354611 4.065355 3.685078 3.637964 32 H 8.069657 6.888782 6.622779 4.774676 3.125384 33 H 6.765399 3.343717 4.897748 4.260431 2.133167 34 H 4.126956 4.781687 5.735819 0.974272 3.238964 35 H 2.848883 2.275493 6.230763 3.357463 4.114760 36 H 2.453888 7.229384 10.618132 6.047857 6.865140 37 H 4.432347 8.683980 11.343089 6.555805 7.251266 38 H 6.777333 10.756417 12.649806 7.952108 8.740982 39 H 7.114974 9.724720 9.753908 5.780255 7.444262 40 H 4.914948 7.361327 7.989325 3.627553 5.630232 41 H 6.571691 4.511197 2.587070 2.247800 3.718960 42 H 8.877728 4.500884 2.596549 5.987689 6.030937 43 H 7.363192 2.555102 4.506543 5.765319 5.380559 44 H 4.130780 2.333232 6.146562 3.360557 2.075363 45 H 3.542035 3.867948 6.737340 2.709354 2.045899 46 H 4.208311 4.652213 5.516989 2.616029 5.170156 47 H 3.467219 4.384569 6.609448 3.938464 5.954737 48 H 4.613200 3.474660 4.914378 3.348214 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261252 0.000000 8 N 4.473427 6.432146 0.000000 9 N 9.129255 11.227843 7.624279 0.000000 10 C 1.320054 1.359443 5.759861 9.917931 0.000000 11 C 2.203394 1.321519 5.650019 11.284019 2.088255 12 C 2.438263 3.602030 3.345519 9.962230 3.475052 13 C 3.300572 4.376065 2.955614 9.967300 4.273167 14 C 4.630579 5.868232 2.474315 10.036580 5.726873 15 C 5.748394 6.878773 3.182293 10.375214 6.761277 16 C 4.757217 6.436909 1.302952 8.885028 6.016092 17 C 6.084061 8.071813 2.305142 7.760275 7.402138 18 C 5.281200 7.384978 1.379653 6.862046 6.588286 19 C 8.207050 10.361510 6.482032 1.159862 9.080812 20 C 5.645901 7.873332 2.463308 5.387460 6.876806 21 C 6.530951 8.781946 3.726323 4.831209 7.723935 22 C 7.238319 9.493766 4.871022 3.508703 8.325612 23 C 7.162303 9.377843 5.079516 2.595300 8.155258 24 C 6.362728 8.529951 4.247531 3.509270 7.353427 25 C 5.553472 7.738722 2.868466 4.832027 6.673801 26 C 3.993058 4.275883 4.420606 11.308196 4.589724 27 C 4.333099 4.332014 5.187453 11.481894 4.665145 28 C 5.394872 4.861621 6.538506 12.796386 5.476019 29 C 6.088693 5.318936 7.208848 13.881433 6.153416 30 C 5.852546 5.269402 6.681930 13.747285 6.096177 31 C 4.873211 4.766481 5.351262 12.525949 5.363034 32 H 2.099299 2.151377 6.393902 9.638290 1.080838 33 H 3.231550 2.148750 6.124026 12.220266 3.147841 34 H 3.266781 5.016085 1.926158 8.129195 4.389633 35 H 5.106450 6.101003 3.316510 10.930709 6.141685 36 H 6.955822 8.969643 3.347924 7.718668 8.263034 37 H 6.896396 9.101581 4.065797 5.634874 8.114547 38 H 8.056799 10.296024 5.827844 3.491319 9.114118 39 H 6.623782 8.678180 4.887644 3.492292 7.492440 40 H 5.165625 7.236170 2.525471 5.645541 6.256489 41 H 4.125933 4.411794 4.937696 10.680887 4.472462 42 H 7.024733 6.025707 8.283553 14.883924 6.961095 43 H 6.651604 5.946656 7.440729 14.657038 6.869602 44 H 3.262678 3.968784 4.036877 10.875080 4.124936 45 H 2.522482 4.196080 2.737440 9.113431 3.756093 46 H 5.645238 6.910206 3.002207 9.651537 6.643235 47 H 6.656339 7.875488 3.486561 10.576376 7.732368 48 H 6.074695 6.861067 4.184809 11.331480 6.938854 11 12 13 14 15 11 C 0.000000 12 C 2.522680 0.000000 13 C 3.346065 1.553556 0.000000 14 C 4.760547 2.549268 1.563835 0.000000 15 C 5.839168 3.921325 2.560271 1.535513 0.000000 16 C 5.443045 2.968049 2.521219 1.506482 2.487507 17 C 7.220786 4.774904 4.810225 3.917146 4.683964 18 C 6.668316 4.355256 4.256217 3.668887 4.359673 19 C 10.330043 8.891764 8.888829 8.909335 9.277139 20 C 7.372387 5.318703 5.261159 4.931377 5.495104 21 C 8.340954 6.338591 6.491845 6.137523 6.787099 22 C 9.211775 7.410147 7.553872 7.333989 7.902546 23 C 9.215269 7.603524 7.587574 7.528064 7.942559 24 C 8.348255 6.779825 6.569614 6.589159 6.879264 25 C 7.384089 5.594647 5.322075 5.229786 5.568166 26 C 3.218311 2.512420 1.526222 2.538104 3.003521 27 C 3.605862 3.567788 2.533164 3.629261 3.682324 28 C 4.237518 4.702578 3.806459 4.778947 4.684941 29 C 4.539683 5.064423 4.351034 5.133783 5.126095 30 C 4.232428 4.383439 3.849074 4.427598 4.658787 31 C 3.575445 3.107900 2.562996 3.125082 3.625023 32 H 3.131907 4.461704 5.200953 6.636453 7.615824 33 H 1.080475 2.854886 3.538933 4.812950 5.838185 34 H 4.374897 2.655324 1.924531 2.488011 3.075795 35 H 4.872714 2.750047 2.166475 1.092109 2.154490 36 H 8.144736 5.732903 5.869246 4.953818 5.683878 37 H 8.579073 6.487917 6.781094 6.303470 7.067053 38 H 10.039414 8.262447 8.510249 8.263374 8.882949 39 H 8.601890 7.243081 6.914328 7.064403 7.216334 40 H 6.851727 5.129220 4.619197 4.608350 4.789501 41 H 3.912960 3.807889 2.725434 3.871186 3.833189 42 H 5.363188 6.109010 5.433890 6.185430 6.093946 43 H 4.887206 5.066518 4.698361 5.102173 5.371808 44 H 2.733672 1.090365 2.190340 2.807868 4.226799 45 H 3.309033 1.090314 2.180515 2.761910 4.198667 46 H 6.023483 4.220542 2.781810 2.169524 1.092035 47 H 6.795318 4.715375 3.510901 2.171520 1.092347 48 H 5.800455 4.242374 2.824859 2.173973 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431305 0.000000 18 C 2.226560 1.365990 0.000000 19 C 7.734883 6.613665 5.702188 0.000000 20 C 3.596564 2.537510 1.474671 4.227598 0.000000 21 C 4.716930 3.034774 2.503538 3.719584 1.400249 22 C 5.972910 4.411632 3.775455 2.453549 2.420881 23 C 6.316429 5.202717 4.266757 1.435438 2.792160 24 C 5.538471 4.939348 3.764795 2.453797 2.421013 25 C 4.155854 3.756626 2.486844 3.720113 1.399858 26 C 3.866652 6.243150 5.748603 10.258924 6.749639 27 C 4.882221 7.240939 6.555041 10.498475 7.364169 28 C 6.137882 8.534794 7.909071 11.834333 8.745686 29 C 6.585727 8.991413 8.551385 12.879852 9.539334 30 C 5.874174 8.214123 7.955365 12.694169 9.079960 31 C 4.527786 6.848313 6.598251 11.451424 7.747369 32 H 6.812256 8.021538 7.119272 8.896433 7.199234 33 H 5.697726 7.609042 7.193445 11.235084 8.049808 34 H 2.452965 4.195266 3.175508 7.072061 3.772342 35 H 2.120052 4.267321 4.329124 9.790040 5.699083 36 H 3.489707 1.079781 2.208782 6.611421 2.940081 37 H 4.822889 2.753562 2.729215 4.584743 2.161136 38 H 6.859516 5.077135 4.648608 2.675367 3.403676 39 H 6.179909 5.875681 4.633375 2.675769 3.403980 40 H 3.778643 4.023015 2.686507 4.593606 2.150937 41 H 4.904153 7.143546 6.283599 9.740568 6.905663 42 H 7.650912 10.059217 9.629225 13.898512 10.611234 43 H 6.517769 8.773195 8.654889 13.585923 9.854561 44 H 3.356292 5.095672 4.951246 9.787985 6.059497 45 H 2.579480 3.930898 3.509056 8.029997 4.423388 46 H 2.771815 4.805792 4.202413 8.590535 5.102869 47 H 2.697406 4.501021 4.416698 9.468482 5.611671 48 H 3.440341 5.716456 5.412492 10.249694 6.538480 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399692 0.000000 24 C 2.789244 2.426716 1.399145 0.000000 25 C 2.414395 2.789164 2.407569 1.386124 0.000000 26 C 8.005943 9.042514 8.998168 7.904873 6.702686 27 C 8.679014 9.581283 9.337811 8.132015 7.056835 28 C 10.062213 10.964589 10.698332 9.472388 8.421620 29 C 10.818403 11.820467 11.681082 10.510599 9.378328 30 C 10.293844 11.396453 11.419658 10.343277 9.121381 31 C 8.937355 10.064397 10.147783 9.122036 7.867736 32 H 7.957514 8.391159 8.115409 7.366543 6.878217 33 H 9.046957 10.005332 10.067708 9.182991 8.135512 34 H 5.091746 5.978402 5.818356 4.709279 3.526875 35 H 6.793386 8.061471 8.385708 7.534672 6.162421 36 H 2.942647 4.262001 5.272421 5.281523 4.281316 37 H 1.084397 2.133402 3.385691 3.873406 3.401977 38 H 2.146851 1.083861 2.157583 3.408491 3.873000 39 H 3.873217 3.408604 2.157027 1.083981 2.147640 40 H 3.395690 3.872717 3.390749 2.142441 1.083570 41 H 8.239191 9.026531 8.651122 7.392585 6.419249 42 H 11.896406 12.887326 12.719936 11.529805 10.419461 43 H 11.021449 12.176230 12.282790 11.252744 9.998106 44 H 6.996840 8.149182 8.469526 7.717613 6.493435 45 H 5.341730 6.429169 6.724703 6.024331 4.851576 46 H 6.461603 7.448759 7.319135 6.159471 4.927989 47 H 6.816988 7.974575 8.117471 7.144993 5.828621 48 H 7.844102 8.946246 8.938082 7.824690 6.542607 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825212 2.428903 1.384949 0.000000 30 C 2.443018 2.785967 2.380736 1.390399 0.000000 31 C 1.394882 2.378959 2.720500 2.394065 1.384307 32 H 5.559851 5.492909 6.270412 7.037774 7.091167 33 H 3.049821 3.543654 3.918501 3.899958 3.446005 34 H 3.196769 3.609159 4.993501 5.876989 5.634929 35 H 2.758456 4.040150 4.998672 5.055718 4.099483 36 H 7.296801 8.316133 9.604956 10.031208 9.209439 37 H 8.304630 9.118411 10.487233 11.129047 10.480159 38 H 10.013845 10.597428 11.981615 12.807366 12.337632 39 H 8.131927 8.174634 9.461953 10.592965 10.567269 40 H 5.898264 6.137620 7.480667 8.486271 8.320342 41 H 2.146038 1.081635 2.145991 3.402898 3.867496 42 H 3.908193 3.404881 2.147698 1.083163 2.162228 43 H 3.410126 3.868861 3.377268 2.162205 1.083386 44 H 2.752676 3.992931 4.928514 4.987774 4.059078 45 H 3.461362 4.469150 5.690092 6.121678 5.431004 46 H 3.332412 3.678428 4.770625 5.476059 5.248233 47 H 4.010176 4.742995 5.666676 5.989859 5.425422 48 H 2.668755 3.205881 3.956617 4.270834 3.875504 31 32 33 34 35 31 C 0.000000 32 H 6.399893 0.000000 33 H 2.983848 4.162727 0.000000 34 H 4.434764 5.025481 4.939873 0.000000 35 H 2.823857 7.125652 4.717876 3.490872 0.000000 36 H 7.845975 8.835626 8.537858 5.235502 5.212392 37 H 9.101506 8.415263 9.218588 5.622230 6.806291 38 H 10.990937 9.137640 10.837065 6.999127 8.928248 39 H 9.422499 7.414445 9.463204 4.995916 8.072157 40 H 7.124713 6.525269 7.563327 2.752343 5.623831 41 H 3.367020 5.154874 4.126660 3.169593 4.522653 42 H 3.386794 7.796224 4.661979 6.930408 6.062997 43 H 2.135605 7.883707 3.961807 6.556498 4.572182 44 H 2.821693 5.160999 2.696164 3.633670 2.562594 45 H 4.113866 4.605386 3.796686 2.539851 3.070311 46 H 4.258919 7.389979 6.180197 2.647849 3.061406 47 H 4.432624 8.586568 6.758165 3.888995 2.512470 48 H 3.076692 7.833438 5.640744 3.742853 2.474009 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726923 2.457387 0.000000 39 H 6.291879 4.957346 4.303483 0.000000 40 H 4.747497 4.298102 4.956560 2.472105 0.000000 41 H 8.219285 8.790093 10.064985 7.332714 5.455333 42 H 11.095129 12.212118 13.878733 11.571404 9.507699 43 H 9.719463 11.124068 13.085645 11.529128 9.238586 44 H 5.985764 7.000226 8.945385 8.242314 6.075900 45 H 4.836418 5.447430 7.241186 6.598887 4.561288 46 H 5.816651 6.899090 8.475698 6.380717 4.040646 47 H 5.392986 7.007391 8.908394 7.556001 5.157813 48 H 6.714271 8.125813 9.936747 8.085716 5.700179 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950474 2.518483 0.000000 44 H 4.475741 5.984733 4.538878 0.000000 45 H 4.538511 7.176852 6.087570 1.771947 0.000000 46 H 3.518074 6.435920 6.082652 4.762065 4.411341 47 H 4.911902 6.909292 6.005830 4.906820 4.853017 48 H 3.563927 5.172052 4.573679 4.424083 4.756257 46 47 48 46 H 0.000000 47 H 1.775958 0.000000 48 H 1.774638 1.771156 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319065 0.0729726 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4721205457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4296644271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000094 -0.000006 0.000019 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3672 3582. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3672 3582. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001837 0.000001649 -0.000000039 2 9 -0.000001885 0.000003290 0.000002343 3 9 -0.000001913 0.000001233 -0.000000430 4 8 -0.000000403 0.000000990 -0.000001564 5 7 0.000003937 0.000001047 0.000000994 6 7 0.000000465 -0.000003787 0.000002236 7 7 0.000005047 0.000000200 0.000001010 8 7 -0.000001120 -0.000003192 0.000002453 9 7 -0.000002928 -0.000001793 -0.000004616 10 6 -0.000001901 -0.000000737 -0.000005210 11 6 0.000002560 -0.000000774 0.000001669 12 6 -0.000001016 -0.000004030 -0.000000044 13 6 0.000001382 0.000004259 -0.000000431 14 6 -0.000000400 0.000000392 0.000002066 15 6 -0.000001508 -0.000000379 -0.000000695 16 6 -0.000000608 0.000004748 0.000000428 17 6 -0.000003550 0.000001251 0.000002752 18 6 0.000001799 0.000003457 -0.000005042 19 6 0.000001642 -0.000003467 -0.000000271 20 6 -0.000002103 -0.000001171 0.000002521 21 6 0.000001771 0.000000848 0.000003124 22 6 0.000000082 -0.000002644 -0.000003099 23 6 0.000000781 -0.000002176 -0.000000105 24 6 -0.000003063 0.000000272 -0.000001734 25 6 0.000004886 -0.000005404 -0.000001485 26 6 -0.000002275 -0.000002165 0.000002511 27 6 0.000001151 -0.000000928 -0.000001776 28 6 -0.000002673 0.000000128 0.000001644 29 6 -0.000001506 0.000000892 0.000000184 30 6 0.000003483 0.000001006 -0.000004099 31 6 -0.000000216 0.000000312 0.000002314 32 1 0.000002303 -0.000002638 -0.000001961 33 1 0.000002123 0.000000446 -0.000001134 34 1 0.000000851 -0.000001937 0.000001404 35 1 -0.000001405 0.000002266 0.000000882 36 1 0.000001487 0.000001084 0.000000395 37 1 0.000001088 0.000000365 0.000000602 38 1 0.000000536 -0.000000323 -0.000000091 39 1 -0.000000493 -0.000001632 -0.000001487 40 1 -0.000001118 -0.000000241 -0.000000048 41 1 -0.000001909 -0.000001289 -0.000000431 42 1 -0.000001136 0.000000216 0.000001533 43 1 -0.000000142 0.000002085 0.000001849 44 1 0.000000971 0.000002477 0.000000879 45 1 0.000001807 0.000000651 0.000000373 46 1 -0.000002625 0.000002163 0.000000406 47 1 -0.000002355 0.000001587 0.000000614 48 1 -0.000001739 0.000001393 -0.000001394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005404 RMS 0.000002084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004079 RMS 0.000001089 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 DE= 7.40D-10 DEPred=-6.06D-11 R=-1.22D+01 Trust test=-1.22D+01 RLast= 2.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00317 0.00336 0.00470 0.00576 Eigenvalues --- 0.00671 0.00854 0.00926 0.01426 0.01530 Eigenvalues --- 0.01620 0.01665 0.01762 0.01933 0.01966 Eigenvalues --- 0.02013 0.02031 0.02106 0.02143 0.02183 Eigenvalues --- 0.02195 0.02236 0.02272 0.02311 0.02348 Eigenvalues --- 0.02379 0.02461 0.02645 0.02668 0.02693 Eigenvalues --- 0.02850 0.03341 0.03622 0.04462 0.04912 Eigenvalues --- 0.04993 0.05075 0.05302 0.05416 0.05547 Eigenvalues --- 0.05660 0.05791 0.06440 0.06871 0.07180 Eigenvalues --- 0.07987 0.08408 0.08454 0.08860 0.11250 Eigenvalues --- 0.11864 0.12243 0.13391 0.14033 0.14220 Eigenvalues --- 0.14539 0.14682 0.14978 0.15312 0.15442 Eigenvalues --- 0.15763 0.15818 0.15885 0.16213 0.16468 Eigenvalues --- 0.17103 0.17174 0.18602 0.19438 0.20052 Eigenvalues --- 0.20178 0.20864 0.21656 0.22195 0.22341 Eigenvalues --- 0.22670 0.23070 0.23241 0.23485 0.23749 Eigenvalues --- 0.24559 0.24756 0.25561 0.27523 0.27706 Eigenvalues --- 0.28266 0.28649 0.29656 0.30446 0.31077 Eigenvalues --- 0.31677 0.32713 0.33806 0.33914 0.34249 Eigenvalues --- 0.34402 0.34529 0.34770 0.34841 0.35103 Eigenvalues --- 0.35264 0.35336 0.35536 0.35597 0.35639 Eigenvalues --- 0.35728 0.36024 0.36211 0.36513 0.37276 Eigenvalues --- 0.37377 0.37597 0.38843 0.39262 0.39780 Eigenvalues --- 0.41868 0.42922 0.43392 0.43969 0.44288 Eigenvalues --- 0.45540 0.46131 0.46528 0.46734 0.47622 Eigenvalues --- 0.47942 0.48571 0.49575 0.50497 0.50805 Eigenvalues --- 0.50958 0.52105 0.53003 0.54375 0.59947 Eigenvalues --- 0.60797 0.64653 1.26247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 174 173 172 171 170 RFO step: Lambda=-6.43847587D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01340 0.15674 0.00735 0.22044 0.60207 Iteration 1 RMS(Cart)= 0.00006552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 -0.00001 0.00000 -0.00001 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55984 0.00000 0.00001 0.00000 0.00001 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73568 0.00000 0.00001 0.00000 0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60717 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00001 0.00000 0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00000 0.00001 0.00000 0.00001 2.78673 R32 2.71259 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00001 0.00000 0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 -0.00001 0.00000 -0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00001 0.00000 0.00001 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 -0.00001 0.00000 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00001 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86060 0.00000 0.00001 0.00000 0.00001 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11301 0.00000 -0.00001 0.00000 -0.00001 2.11300 A5 2.25551 0.00000 0.00001 0.00000 0.00001 2.25552 A6 1.78839 0.00000 -0.00001 0.00000 -0.00001 1.78838 A7 1.78572 0.00000 -0.00001 0.00000 -0.00001 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00892 0.00000 0.00001 0.00000 0.00001 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 -0.00001 0.00000 -0.00001 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86030 0.00000 -0.00001 0.00000 -0.00001 1.86029 A18 1.93133 0.00000 0.00001 0.00000 0.00001 1.93134 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91788 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00001 0.00000 0.00001 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00001 0.00000 0.00001 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92287 0.00000 -0.00001 0.00000 -0.00001 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00001 0.00000 0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 -0.00001 0.00000 -0.00001 2.14640 A41 2.15191 0.00000 0.00001 0.00000 0.00001 2.15192 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00001 2.10973 A44 2.24730 0.00000 -0.00001 0.00000 -0.00001 2.24729 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20845 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08793 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 -0.00001 0.00000 -0.00001 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09156 0.00000 0.00001 0.00000 0.00001 2.09157 A66 2.09925 0.00000 -0.00001 0.00000 -0.00001 2.09924 A67 2.13975 0.00000 0.00001 0.00000 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10129 0.00000 0.00001 0.00000 0.00001 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 -0.00001 0.00000 -0.00001 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00001 0.00000 0.00001 2.11828 A80 2.08328 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08376 0.00000 0.00001 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00001 3.14150 A85 3.14188 0.00000 0.00001 0.00000 0.00001 3.14189 D1 0.00025 0.00000 0.00001 0.00000 0.00001 0.00026 D2 3.12761 0.00000 0.00001 0.00000 0.00001 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26449 0.00000 -0.00002 0.00001 -0.00001 1.26448 D6 -0.84894 0.00000 -0.00002 0.00001 -0.00002 -0.84896 D7 -2.94998 0.00000 -0.00002 0.00001 -0.00001 -2.95000 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08671 0.00000 -0.00004 0.00000 -0.00004 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 -0.00001 -0.00608 D11 -3.14012 0.00000 -0.00002 0.00000 -0.00002 -3.14014 D12 -3.08136 0.00000 0.00004 0.00000 0.00004 -3.08132 D13 0.06778 0.00000 0.00002 0.00000 0.00003 0.06781 D14 -1.58263 0.00000 0.00005 0.00000 0.00004 -1.58259 D15 2.55894 0.00000 0.00004 0.00000 0.00004 2.55897 D16 0.51523 0.00000 0.00004 0.00000 0.00004 0.51527 D17 1.48602 0.00000 0.00000 -0.00001 -0.00001 1.48601 D18 -0.65560 0.00000 -0.00001 -0.00001 -0.00001 -0.65561 D19 -2.69930 0.00000 0.00000 -0.00001 -0.00001 -2.69931 D20 -0.00262 0.00000 0.00001 0.00000 0.00001 -0.00262 D21 3.13198 0.00000 0.00001 0.00000 0.00001 3.13199 D22 -0.00085 0.00000 -0.00001 0.00000 -0.00001 -0.00086 D23 -3.13532 0.00000 -0.00002 0.00000 -0.00002 -3.13534 D24 0.00411 0.00000 0.00001 0.00000 0.00001 0.00412 D25 3.13780 0.00000 0.00003 0.00000 0.00003 3.13783 D26 -0.00851 0.00000 -0.00002 0.00000 -0.00002 -0.00853 D27 -3.13582 0.00000 -0.00002 0.00000 -0.00002 -3.13583 D28 0.01513 0.00000 0.00002 0.00000 0.00002 0.01515 D29 -3.13632 0.00000 0.00002 0.00000 0.00002 -3.13630 D30 0.95276 0.00000 -0.00004 0.00000 -0.00004 0.95272 D31 3.07489 0.00000 -0.00004 0.00000 -0.00004 3.07485 D32 -1.09199 0.00000 -0.00004 0.00000 -0.00004 -1.09202 D33 3.07685 0.00000 -0.00005 0.00000 -0.00005 3.07681 D34 -1.08420 0.00000 -0.00004 0.00000 -0.00004 -1.08425 D35 1.03210 0.00000 -0.00004 0.00000 -0.00004 1.03206 D36 -1.11120 0.00000 -0.00003 0.00000 -0.00003 -1.11123 D37 1.01093 0.00000 -0.00003 0.00000 -0.00003 1.01090 D38 3.12724 0.00000 -0.00003 0.00000 -0.00003 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08945 0.00000 0.00001 0.00000 0.00001 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 -0.00001 3.12829 D43 -1.02310 0.00000 0.00001 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 -0.00001 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 -0.00001 -1.06454 D48 -0.02876 0.00000 -0.00003 0.00000 -0.00003 -0.02879 D49 -3.13851 0.00000 0.00002 0.00000 0.00002 -3.13849 D50 2.04348 0.00000 -0.00003 0.00000 -0.00003 2.04345 D51 -1.06627 0.00000 0.00001 0.00000 0.00002 -1.06626 D52 -2.13102 0.00000 -0.00002 0.00000 -0.00002 -2.13104 D53 1.04242 0.00000 0.00002 0.00000 0.00002 1.04244 D54 1.00705 0.00000 0.00001 -0.00001 0.00000 1.00705 D55 3.10352 0.00000 0.00000 -0.00001 0.00000 3.10352 D56 -1.08917 0.00000 0.00001 -0.00001 0.00001 -1.08916 D57 -1.13154 0.00000 0.00001 -0.00001 0.00000 -1.13154 D58 0.96493 0.00000 0.00001 -0.00001 0.00000 0.96493 D59 3.05543 0.00000 0.00001 -0.00001 0.00001 3.05543 D60 3.08502 0.00000 0.00001 -0.00001 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 -0.00001 0.00000 -1.10170 D62 0.98880 0.00000 0.00001 -0.00001 0.00000 0.98880 D63 2.36970 0.00000 0.00000 0.00000 -0.00001 2.36969 D64 -0.78748 0.00000 -0.00001 0.00000 -0.00001 -0.78749 D65 -1.76454 0.00000 0.00000 0.00000 -0.00001 -1.76455 D66 1.36146 0.00000 -0.00001 0.00000 -0.00001 1.36145 D67 0.30966 0.00000 0.00000 0.00000 0.00000 0.30966 D68 -2.84752 0.00000 0.00000 0.00000 -0.00001 -2.84752 D69 -0.01464 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13765 0.00000 -0.00001 0.00000 -0.00001 3.13764 D71 3.10447 0.00000 -0.00001 0.00000 -0.00002 3.10445 D72 -0.02643 0.00000 -0.00001 0.00000 -0.00001 -0.02644 D73 2.83198 0.00000 -0.00003 0.00002 -0.00001 2.83196 D74 -0.30742 0.00000 -0.00001 0.00001 0.00000 -0.30741 D75 -0.32080 0.00000 -0.00003 0.00001 -0.00002 -0.32082 D76 2.82299 0.00000 -0.00001 0.00001 0.00000 2.82299 D77 3.13261 0.00000 -0.00001 0.00000 -0.00002 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01117 0.00000 -0.00003 0.00000 -0.00003 -0.01120 D80 3.11188 0.00000 -0.00002 0.00000 -0.00002 3.11186 D81 -3.13623 0.00000 -0.00001 0.00000 -0.00001 -3.13624 D82 -0.00117 0.00000 0.00001 0.00000 0.00001 -0.00116 D83 0.00752 0.00000 0.00001 0.00000 0.00001 0.00753 D84 -3.14061 0.00000 0.00003 0.00000 0.00003 -3.14058 D85 0.00725 0.00000 0.00003 0.00000 0.00003 0.00728 D86 3.13920 0.00000 0.00001 0.00000 0.00001 3.13921 D87 -3.11605 0.00000 0.00002 0.00000 0.00002 -3.11603 D88 0.01591 0.00000 0.00000 0.00000 -0.00001 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00600 0.00000 0.00003 0.00000 0.00003 0.00602 D92 -3.13157 0.00000 0.00002 0.00000 0.00002 -3.13155 D93 -3.14155 0.00000 -0.00003 0.00000 -0.00003 -3.14158 D94 0.00321 0.00000 -0.00003 0.00000 -0.00003 0.00318 D95 -0.00399 0.00000 -0.00002 0.00000 -0.00003 -0.00401 D96 3.14078 0.00000 -0.00003 0.00000 -0.00003 3.14075 D97 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 D98 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13838 0.00000 0.00002 0.00000 0.00002 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10972 0.00000 0.00006 0.00000 0.00006 -3.10966 D102 0.02716 0.00000 0.00005 0.00000 0.00005 0.02721 D103 0.00174 0.00000 0.00002 0.00000 0.00002 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00001 3.13862 D105 -0.02211 0.00000 -0.00003 0.00000 -0.00003 -0.02214 D106 3.10877 0.00000 -0.00005 0.00000 -0.00004 3.10872 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13921 0.00000 -0.00004 0.00000 -0.00004 3.13917 D110 -0.00041 0.00000 -0.00002 0.00000 -0.00003 -0.00044 D111 0.00236 0.00000 -0.00003 0.00000 -0.00003 0.00234 D112 -3.13725 0.00000 -0.00001 0.00000 -0.00001 -3.13727 D113 -3.14045 0.00000 0.00003 0.00000 0.00003 -3.14042 D114 0.00061 0.00000 0.00002 0.00000 0.00002 0.00063 D115 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14022 0.00000 0.00001 0.00000 0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14037 0.00000 0.00001 0.00000 0.00001 -3.14036 D120 0.00012 0.00000 -0.00001 0.00000 -0.00001 0.00011 D121 3.13178 0.00000 -0.00002 0.00000 -0.00002 3.13176 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00071 D123 -0.00873 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000450 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-9.546312D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927693 6.677273 2 9 0 -2.006960 10.812361 2.835644 3 9 0 2.412110 9.469355 -0.000045 4 8 0 1.072979 8.393424 4.471289 5 7 0 1.117237 11.169747 5.084408 6 7 0 2.151832 10.906598 5.914612 7 7 0 2.699539 12.550990 4.462277 8 7 0 -0.511400 7.358186 6.486237 9 7 0 3.789828 4.281868 11.978545 10 6 0 3.071516 11.759427 5.503016 11 6 0 1.463941 12.145416 4.227280 12 6 0 -0.104884 10.396155 5.145337 13 6 0 -0.064481 9.169028 4.193468 14 6 0 -1.365210 8.319473 4.372188 15 6 0 -1.373805 7.104278 3.433551 16 6 0 -1.499405 7.859324 5.800382 17 6 0 -2.209273 7.235644 8.040552 18 6 0 -0.890958 7.007086 7.765336 19 6 0 2.997866 4.744218 11.268400 20 6 0 0.109675 6.428948 8.681392 21 6 0 -0.108396 6.398421 10.064220 22 6 0 0.832830 5.843575 10.916352 23 6 0 2.017515 5.316141 10.389599 24 6 0 2.251278 5.348891 9.010509 25 6 0 1.300588 5.902565 8.167324 26 6 0 0.062493 9.652372 2.751388 27 6 0 1.188021 9.325416 1.997183 28 6 0 1.313320 9.799621 0.701612 29 6 0 0.353025 10.600215 0.105824 30 6 0 -0.775518 10.932554 0.846863 31 6 0 -0.899209 10.457742 2.141301 32 1 0 4.042630 11.816767 5.974035 33 1 0 0.794389 12.524836 3.468880 34 1 0 0.904582 7.946444 5.320442 35 1 0 -2.219796 8.957083 4.135877 36 1 0 -2.757792 7.022021 8.945768 37 1 0 -1.011570 6.825536 10.485844 38 1 0 0.658245 5.825415 11.985906 39 1 0 3.169989 4.940393 8.605398 40 1 0 1.475399 5.924230 7.098169 41 1 0 1.961312 8.705376 2.430201 42 1 0 0.485540 10.953735 -0.909410 43 1 0 -1.558829 11.555834 0.432531 44 1 0 -0.946228 11.045167 4.900748 45 1 0 -0.210253 10.061462 6.177646 46 1 0 -0.494651 6.482330 3.614671 47 1 0 -2.270430 6.502949 3.599954 48 1 0 -1.365079 7.426696 2.389980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904236 0.000000 3 F 8.727976 5.419683 0.000000 4 O 4.649166 4.244127 4.789961 0.000000 5 N 5.471880 3.865911 5.515404 2.843562 0.000000 6 N 5.993658 5.175372 6.092337 3.092435 1.352358 7 N 7.660619 5.274457 5.430599 4.464430 2.190561 8 N 2.553182 5.243553 7.421307 2.764414 4.375566 9 N 9.348855 12.642892 13.126109 8.980259 10.105184 10 C 7.269000 5.814011 5.996909 4.048282 2.083785 11 C 6.607208 3.969993 5.092209 3.780190 1.344173 12 C 4.096443 3.020894 5.802514 2.419221 1.447666 13 C 4.035581 2.884000 4.879472 1.404478 2.488596 14 C 2.848917 2.997883 5.891247 2.441322 3.846279 15 C 3.717696 3.808970 5.631724 2.953903 5.045657 16 C 1.733256 4.215176 7.178934 2.944301 4.279992 17 C 1.718009 6.318616 9.539279 4.985306 5.939834 18 C 2.539608 6.326724 8.790573 4.077956 5.343030 19 C 8.191605 11.531783 12.233065 7.951265 9.114052 20 C 3.986074 7.607051 9.482227 4.744690 6.035615 21 C 4.704309 8.679846 10.820028 6.054466 7.004731 22 C 6.078622 9.902075 11.610690 6.935289 7.903200 23 C 6.760618 10.171877 11.195963 6.737077 7.951117 24 C 6.292515 9.279604 9.909298 5.591251 7.112151 25 C 4.975494 7.966980 8.981280 4.462830 6.105833 26 C 5.265226 2.373880 3.622785 2.358833 2.976221 27 C 6.429392 3.622419 2.346920 2.646326 3.596876 28 C 7.599756 4.074799 1.344893 4.030586 4.596150 29 C 7.843572 3.614754 2.351570 4.944244 5.068992 30 C 6.923851 2.342252 3.608209 4.795893 4.647104 31 C 5.599981 1.354613 4.065354 3.685075 3.637978 32 H 8.069591 6.888822 6.622580 4.774553 3.125379 33 H 6.765439 3.343817 4.897593 4.260399 2.133173 34 H 4.126962 4.781713 5.735807 0.974274 3.238922 35 H 2.848868 2.275514 6.230796 3.357466 4.114776 36 H 2.453893 7.229387 10.618140 6.047852 6.865099 37 H 4.432345 8.683959 11.343070 6.555798 7.251172 38 H 6.777323 10.756405 12.649797 7.952115 8.740894 39 H 7.114983 9.724755 9.753949 5.780288 7.444193 40 H 4.914960 7.361370 7.989366 3.627583 5.630183 41 H 6.571663 4.511202 2.587079 2.247774 3.718924 42 H 8.877744 4.500886 2.596536 5.987671 6.030884 43 H 7.363207 2.555098 4.506536 5.765312 5.380553 44 H 4.130812 2.333239 6.146493 3.360561 2.075365 45 H 3.542005 3.867943 6.737302 2.709371 2.045897 46 H 4.208316 4.652218 5.517041 2.616016 5.170125 47 H 3.467242 4.384589 6.609518 3.938464 5.954737 48 H 4.613212 3.474673 4.914451 3.348214 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473343 6.432088 0.000000 9 N 9.129149 11.227706 7.624286 0.000000 10 C 1.320055 1.359439 5.759768 9.917779 0.000000 11 C 2.203395 1.321520 5.649994 11.283937 2.088249 12 C 2.438259 3.602037 3.345523 9.962230 3.475048 13 C 3.300535 4.376041 2.955617 9.967319 4.273121 14 C 4.630537 5.868222 2.474322 10.036600 5.726831 15 C 5.748341 6.878741 3.182311 10.375260 6.761211 16 C 4.757149 6.436877 1.302954 8.885036 6.016024 17 C 6.083977 8.071765 2.305144 7.760270 7.402056 18 C 5.281094 7.384899 1.379649 6.862048 6.588174 19 C 8.206934 10.361370 6.482042 1.159860 9.080652 20 C 5.645780 7.873228 2.463316 5.387457 6.876669 21 C 6.530815 8.781820 3.726329 4.831210 7.723782 22 C 7.238189 9.493634 4.871029 3.508706 8.325456 23 C 7.162176 9.377704 5.079527 2.595296 8.155093 24 C 6.362592 8.529805 4.247541 3.509260 7.353249 25 C 5.553348 7.738603 2.868481 4.832016 6.673646 26 C 3.993045 4.275879 4.420604 11.308217 4.589701 27 C 4.333049 4.331940 5.187449 11.481914 4.665064 28 C 5.394800 4.861506 6.538508 12.796402 5.475908 29 C 6.088645 5.318866 7.208859 13.881449 6.153344 30 C 5.852533 5.269401 6.681946 13.747303 6.096159 31 C 4.873213 4.766509 5.351272 12.525967 5.363037 32 H 2.099299 2.151369 6.393785 9.638088 1.080838 33 H 3.231555 2.148748 6.124034 12.220211 3.147835 34 H 3.266678 5.015990 1.926170 8.129212 4.389507 35 H 5.106432 6.101030 3.316516 10.930721 6.141676 36 H 6.955736 8.969596 3.347922 7.718647 8.262952 37 H 6.896256 9.101456 4.065802 5.634876 8.114397 38 H 8.056664 10.295884 5.827849 3.491332 9.113958 39 H 6.623638 8.678015 4.887657 3.492274 7.492242 40 H 5.165497 7.236048 2.525482 5.645529 6.256327 41 H 4.125869 4.411695 4.937676 10.680906 4.472356 42 H 7.024673 6.025616 8.283566 14.883935 6.961007 43 H 6.651596 5.946671 7.440747 14.657051 6.869597 44 H 3.262683 3.968801 4.036915 10.875093 4.124944 45 H 2.522476 4.196084 2.737448 9.113439 3.756090 46 H 5.645154 6.910132 3.002215 9.651589 6.643128 47 H 6.656288 7.875467 3.486580 10.576422 7.732308 48 H 6.074654 6.861044 4.184827 11.331531 6.938798 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346058 1.553553 0.000000 14 C 4.760560 2.549272 1.563835 0.000000 15 C 5.839168 3.921329 2.560272 1.535517 0.000000 16 C 5.443037 2.968044 2.521211 1.506481 2.487521 17 C 7.220763 4.774888 4.810215 3.917145 4.683986 18 C 6.668270 4.355238 4.256207 3.668887 4.359696 19 C 10.329958 8.891758 8.888846 8.909356 9.277190 20 C 7.372324 5.318689 5.261163 4.931391 5.495145 21 C 8.340867 6.338557 6.491835 6.137528 6.787140 22 C 9.211687 7.410122 7.553871 7.333999 7.902590 23 C 9.215184 7.603513 7.587588 7.528086 7.942613 24 C 8.348169 6.779818 6.569633 6.589186 6.879322 25 C 7.384024 5.594650 5.322097 5.229816 5.568222 26 C 3.218320 2.512413 1.526217 2.538100 3.003511 27 C 3.605810 3.567766 2.533156 3.629264 3.682330 28 C 4.237426 4.702536 3.806447 4.778963 4.684976 29 C 4.539623 5.064386 4.351027 5.133807 5.126137 30 C 4.232427 4.383418 3.849073 4.427623 4.658819 31 C 3.575477 3.107889 2.562995 3.125093 3.625033 32 H 3.131900 4.461699 5.200895 6.636393 7.615732 33 H 1.080477 2.854905 3.538945 4.812993 5.838215 34 H 4.374843 2.655328 1.924543 2.488030 3.075817 35 H 4.872756 2.750053 2.166477 1.092111 2.154495 36 H 8.144712 5.732886 5.869235 4.953817 5.683901 37 H 8.578980 6.487867 6.781072 6.303468 7.067090 38 H 10.039314 8.262410 8.510239 8.263377 8.882989 39 H 8.601794 7.243076 6.914352 7.064437 7.216402 40 H 6.851663 5.129226 4.619224 4.608386 4.789562 41 H 3.912895 3.807868 2.725420 3.871173 3.833174 42 H 5.363111 6.108965 5.433882 6.185458 6.093996 43 H 4.887215 5.066493 4.698358 5.102197 5.371843 44 H 2.733683 1.090367 2.190347 2.807904 4.226830 45 H 3.309035 1.090314 2.180517 2.761907 4.198673 46 H 6.023448 4.220531 2.781798 2.169517 1.092033 47 H 6.795329 4.715384 3.510903 2.171526 1.092348 48 H 5.800461 4.242377 2.824862 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613661 5.702192 0.000000 20 C 3.596573 2.537510 1.474676 4.227597 0.000000 21 C 4.716933 3.034775 2.503546 3.719584 1.400250 22 C 5.972915 4.411629 3.775461 2.453549 2.420880 23 C 6.316441 5.202716 4.266764 1.435436 2.792161 24 C 5.538485 4.939349 3.764800 2.453792 2.421013 25 C 4.155873 3.756633 2.486853 3.720107 1.399863 26 C 3.866641 6.243137 5.748590 10.258942 6.749640 27 C 4.882213 7.240930 6.555028 10.498494 7.364170 28 C 6.137885 8.534793 7.909064 11.834349 8.745690 29 C 6.585740 8.991419 8.551385 12.879868 9.539342 30 C 5.874190 8.214132 7.955369 12.694187 9.079971 31 C 4.527790 6.848310 6.598247 11.451441 7.747375 32 H 6.812170 8.021439 7.119135 8.896223 7.199063 33 H 5.697753 7.609055 7.193434 11.235027 8.049780 34 H 2.452975 4.195275 3.175510 7.072078 3.772354 35 H 2.120051 4.267312 4.329119 9.790052 5.699089 36 H 3.489709 1.079779 2.208781 6.611401 2.940068 37 H 4.822889 2.753568 2.729226 4.584742 2.161139 38 H 6.859515 5.077127 4.648611 2.675375 3.403673 39 H 6.179928 5.875686 4.633381 2.675760 3.403981 40 H 3.778663 4.023021 2.686510 4.593600 2.150938 41 H 4.904129 7.143524 6.283574 9.740584 6.905655 42 H 7.650928 10.059227 9.629227 13.898524 10.611242 43 H 6.517787 8.773204 8.654894 13.585936 9.854571 44 H 3.356329 5.095697 4.951264 9.787995 6.059512 45 H 2.579468 3.930872 3.509036 8.030000 4.423376 46 H 2.771819 4.805814 4.202434 8.590593 5.102914 47 H 2.697427 4.501055 4.416730 9.468534 5.611719 48 H 3.440356 5.716479 5.412515 10.249748 6.538522 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005930 9.042510 8.998182 7.904893 6.702708 27 C 8.679002 9.581281 9.337826 8.132036 7.056856 28 C 10.062200 10.964583 10.698345 9.472410 8.421643 29 C 10.818393 11.820463 11.681096 10.510623 9.378356 30 C 10.293837 11.396451 11.419674 10.343303 9.121412 31 C 8.937344 10.064393 10.147796 9.122058 7.867763 32 H 7.957330 8.390967 8.115197 7.366311 6.878015 33 H 9.046905 10.005277 10.067654 9.182939 8.135483 34 H 5.091751 5.978412 5.818373 4.709296 3.526896 35 H 6.793380 8.061470 8.385721 7.534693 6.162447 36 H 2.942637 4.261984 5.272404 5.281509 4.281309 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239173 9.026524 8.651132 7.392600 6.419259 42 H 11.896395 12.887319 12.719946 11.529827 10.419488 43 H 11.021438 12.176225 12.282802 11.252767 9.998137 44 H 6.996832 8.149178 8.469534 7.717626 6.493463 45 H 5.341695 6.429147 6.724699 6.024332 4.851586 46 H 6.461650 7.448810 7.319196 6.159536 4.928049 47 H 6.817041 7.974627 8.117528 7.145054 5.828678 48 H 7.844142 8.946289 8.938137 7.824751 6.542665 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559816 5.492811 6.270284 7.037690 7.091141 33 H 3.049838 3.543603 3.918400 3.899886 3.446004 34 H 3.196771 3.609148 4.993488 5.876986 5.634936 35 H 2.758457 4.040160 4.998696 5.055751 4.099517 36 H 7.296787 8.316123 9.604953 10.031214 9.209448 37 H 8.304603 9.118386 10.487206 11.129022 10.480137 38 H 10.013833 10.597417 11.981600 12.807350 12.337618 39 H 8.131956 8.174663 9.461984 10.592999 10.567302 40 H 5.898292 6.137647 7.480700 8.486309 8.320382 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752661 3.992899 4.928456 4.987718 4.059040 45 H 3.461357 4.469139 5.690060 6.121647 5.430983 46 H 3.332392 3.678422 4.770649 5.476088 5.248251 47 H 4.010170 4.743003 5.666718 5.989912 5.425465 48 H 2.668747 3.205892 3.956663 4.270887 3.875542 31 32 33 34 35 31 C 0.000000 32 H 6.399889 0.000000 33 H 2.983893 4.162720 0.000000 34 H 4.434774 5.025329 4.939848 0.000000 35 H 2.823873 7.125630 4.717951 3.490892 0.000000 36 H 7.845972 8.835526 8.537872 5.235507 5.212385 37 H 9.101480 8.415090 9.218530 5.622228 6.806276 38 H 10.990922 9.137448 10.836997 6.999132 8.928237 39 H 9.422529 7.414182 9.463142 4.995932 8.072187 40 H 7.124748 6.525055 7.563300 2.752361 5.623863 41 H 3.367021 5.154745 4.126601 3.169566 4.522649 42 H 3.386795 7.796123 4.661885 6.930401 6.063035 43 H 2.135603 7.883698 3.961820 6.556506 4.572216 44 H 2.821670 5.161010 2.696185 3.633693 2.562635 45 H 4.113852 4.605384 3.796699 2.539874 3.070300 46 H 4.258919 7.389841 6.180191 2.647856 3.061403 47 H 4.432640 8.586480 6.758211 3.889017 2.512479 48 H 3.076705 7.833358 5.640776 3.742875 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.726904 2.457379 0.000000 39 H 6.291869 4.957346 4.303482 0.000000 40 H 4.747491 4.298106 4.956559 2.472106 0.000000 41 H 8.219260 8.790063 10.064971 7.332738 5.455347 42 H 11.095139 12.212092 13.878713 11.571436 9.507737 43 H 9.719474 11.124043 13.085626 11.529160 9.238627 44 H 5.985788 7.000204 8.945368 8.242326 6.075930 45 H 4.836389 5.447375 7.241151 6.598891 4.561302 46 H 5.816672 6.899132 8.475747 6.380792 4.040709 47 H 5.393022 7.007444 8.908444 7.556070 5.157873 48 H 6.714296 8.125846 9.936787 8.085788 5.700242 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475713 5.984668 4.538835 0.000000 45 H 4.538503 7.176813 6.087541 1.771949 0.000000 46 H 3.518047 6.435958 6.082675 4.762079 4.411340 47 H 4.911888 6.909358 6.005880 4.906864 4.853024 48 H 3.563919 5.172115 4.573721 4.424107 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729732 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765388057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4340825535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000078 0.000003 -0.000013 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 3102 1624. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000103 0.000001991 0.000001214 2 9 0.000000434 0.000001841 0.000001265 3 9 -0.000001599 -0.000000544 -0.000000651 4 8 -0.000000460 -0.000000362 -0.000000318 5 7 0.000001706 -0.000000408 0.000000025 6 7 0.000001692 -0.000001329 -0.000000312 7 7 0.000001980 -0.000001313 -0.000000478 8 7 -0.000000226 0.000000450 0.000000091 9 7 -0.000000018 -0.000003117 -0.000001863 10 6 0.000001881 -0.000001736 -0.000000645 11 6 0.000001968 -0.000000440 0.000000114 12 6 0.000000977 0.000000337 0.000000397 13 6 -0.000000033 0.000000398 0.000000358 14 6 -0.000000634 0.000001147 0.000000619 15 6 -0.000001779 0.000001431 0.000000513 16 6 -0.000000326 0.000001063 0.000000727 17 6 0.000000108 0.000001286 0.000000823 18 6 -0.000000018 0.000000331 0.000000286 19 6 -0.000000131 -0.000002509 -0.000001705 20 6 0.000000093 -0.000000328 -0.000000270 21 6 0.000000474 -0.000000412 -0.000000002 22 6 0.000000401 -0.000001009 -0.000000554 23 6 -0.000000067 -0.000001717 -0.000001272 24 6 -0.000000572 -0.000001789 -0.000001093 25 6 -0.000000675 -0.000000954 -0.000000735 26 6 -0.000000190 0.000000544 0.000000271 27 6 -0.000000914 -0.000000024 -0.000000144 28 6 -0.000001088 0.000000059 -0.000000380 29 6 -0.000000714 0.000000653 0.000000263 30 6 -0.000000385 0.000001347 0.000000919 31 6 -0.000000168 0.000001302 0.000000712 32 1 0.000002280 -0.000002401 -0.000000993 33 1 0.000001792 -0.000000037 0.000000423 34 1 -0.000000483 -0.000000256 -0.000000443 35 1 -0.000000243 0.000001763 0.000001071 36 1 0.000000434 0.000001465 0.000001030 37 1 0.000000921 0.000000134 0.000000296 38 1 0.000000871 -0.000001153 -0.000000498 39 1 -0.000000997 -0.000002232 -0.000001648 40 1 -0.000000974 -0.000000941 -0.000000847 41 1 -0.000001080 -0.000000597 -0.000000600 42 1 -0.000001009 0.000000786 0.000000261 43 1 -0.000000083 0.000001920 0.000001176 44 1 0.000001343 0.000000893 0.000000863 45 1 0.000001296 0.000000227 0.000000397 46 1 -0.000001997 0.000000801 0.000000073 47 1 -0.000001978 0.000001940 0.000000751 48 1 -0.000001913 0.000001498 0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003117 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000055 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 DE= -7.31D-10 DEPred=-9.55D-10 R= 7.66D-01 Trust test= 7.66D-01 RLast= 2.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00001 0.00072 0.00199 0.00253 0.00555 Eigenvalues --- 0.00605 0.00773 0.00872 0.01085 0.01348 Eigenvalues --- 0.01460 0.01588 0.01711 0.01757 0.01792 Eigenvalues --- 0.01948 0.01991 0.02063 0.02129 0.02167 Eigenvalues --- 0.02183 0.02225 0.02242 0.02280 0.02318 Eigenvalues --- 0.02403 0.02427 0.02617 0.02701 0.02862 Eigenvalues --- 0.03037 0.03434 0.03521 0.04256 0.04447 Eigenvalues --- 0.04593 0.05006 0.05176 0.05404 0.05463 Eigenvalues --- 0.05646 0.05831 0.06349 0.06810 0.07504 Eigenvalues --- 0.07789 0.08263 0.08709 0.08960 0.10970 Eigenvalues --- 0.11544 0.12119 0.12310 0.13864 0.13928 Eigenvalues --- 0.14173 0.14413 0.14720 0.15245 0.15505 Eigenvalues --- 0.15667 0.15734 0.15859 0.16093 0.16588 Eigenvalues --- 0.16798 0.17628 0.17950 0.18360 0.19301 Eigenvalues --- 0.20375 0.21021 0.21144 0.21490 0.21875 Eigenvalues --- 0.22586 0.22836 0.22998 0.23310 0.23605 Eigenvalues --- 0.24352 0.24797 0.25353 0.26050 0.26815 Eigenvalues --- 0.27446 0.28423 0.29127 0.30115 0.30335 Eigenvalues --- 0.30840 0.32850 0.32904 0.33704 0.33970 Eigenvalues --- 0.34209 0.34412 0.34540 0.34992 0.35093 Eigenvalues --- 0.35162 0.35316 0.35483 0.35571 0.35626 Eigenvalues --- 0.35859 0.35873 0.36177 0.36349 0.36597 Eigenvalues --- 0.37195 0.37780 0.38077 0.39142 0.40135 Eigenvalues --- 0.41912 0.42822 0.43032 0.43736 0.44232 Eigenvalues --- 0.44756 0.45459 0.45951 0.47208 0.47436 Eigenvalues --- 0.47868 0.48602 0.49117 0.49877 0.50418 Eigenvalues --- 0.52002 0.52485 0.54089 0.55142 0.60605 Eigenvalues --- 0.62616 0.65935 1.26126 Eigenvalue 1 is 9.01D-06 Eigenvector: D76 D75 D74 D73 D63 1 -0.41849 -0.37911 -0.30594 -0.26657 0.25732 D64 D67 D68 D65 D66 1 0.25212 0.24663 0.24143 0.24073 0.23553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 175 174 173 172 171 RFO step: Lambda=-1.98414464D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.61000 0.01953 -0.09527 0.00337 0.46236 Iteration 1 RMS(Cart)= 0.00019141 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 3.27538 0.00000 0.00000 0.00001 0.00001 3.27539 R2 3.24657 0.00000 0.00000 -0.00001 -0.00001 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00002 0.00002 2.55561 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 -0.00001 -0.00001 2.49730 R13 2.46223 0.00000 0.00000 -0.00001 -0.00001 2.46222 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 -0.00003 -0.00003 2.93576 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06051 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 -0.00001 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84682 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00001 0.00001 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 -0.00001 -0.00001 2.64608 R34 2.64536 0.00000 0.00000 0.00001 0.00001 2.64537 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 -0.00001 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63595 0.00000 0.00000 0.00001 0.00001 2.63596 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 -0.00001 -0.00001 1.56332 A2 1.86062 0.00000 0.00000 0.00001 0.00001 1.86063 A3 1.91279 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11300 0.00000 0.00000 0.00001 0.00001 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00001 0.00001 1.92895 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95449 0.00000 0.00000 0.00002 0.00002 1.95451 A16 1.90063 0.00000 0.00000 0.00001 0.00001 1.90064 A17 1.86029 0.00000 0.00000 -0.00001 -0.00001 1.86028 A18 1.93134 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91788 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89709 0.00000 0.00000 -0.00001 -0.00001 1.89708 A21 1.91353 0.00000 0.00000 0.00001 0.00001 1.91354 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86964 0.00000 0.00000 0.00001 0.00001 1.86965 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00001 0.00001 1.90810 A26 1.92754 0.00000 0.00000 -0.00001 -0.00001 1.92753 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 -0.00001 -0.00001 1.88994 A33 1.92286 0.00000 0.00000 -0.00001 -0.00001 1.92285 A34 1.92530 0.00000 0.00000 0.00001 0.00001 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 -0.00001 -0.00001 2.14639 A41 2.15192 0.00000 0.00000 0.00001 0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00001 0.00001 1.92596 A43 2.10973 0.00000 0.00000 -0.00001 -0.00001 2.10972 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00002 0.00002 2.09044 A50 2.07939 0.00000 0.00000 -0.00001 -0.00001 2.07938 A51 2.10630 0.00000 0.00000 0.00001 0.00001 2.10631 A52 2.10029 0.00000 0.00000 0.00001 0.00001 2.10030 A53 2.07645 0.00000 0.00000 -0.00002 -0.00002 2.07643 A54 2.08794 0.00000 0.00000 0.00001 0.00001 2.08794 A55 2.09921 0.00000 0.00000 -0.00001 0.00000 2.09920 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09285 0.00000 0.00000 0.00002 0.00002 2.09287 A59 2.09848 0.00000 0.00000 -0.00001 -0.00001 2.09847 A60 2.08788 0.00000 0.00000 0.00001 0.00001 2.08788 A61 2.09572 0.00000 0.00000 -0.00001 -0.00001 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00001 0.00001 2.09925 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 -0.00001 -0.00001 2.07602 A74 2.13825 0.00000 0.00000 0.00001 0.00001 2.13826 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00001 0.00001 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00001 0.00001 2.11829 A80 2.08327 0.00000 0.00000 -0.00001 -0.00001 2.08326 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14150 0.00000 0.00000 -0.00002 -0.00002 3.14148 A85 3.14189 0.00000 0.00000 0.00004 0.00003 3.14192 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 -0.00001 -0.00001 3.12760 D3 0.00807 0.00000 0.00000 -0.00001 -0.00001 0.00805 D4 -3.11310 0.00000 0.00000 -0.00005 -0.00005 -3.11314 D5 1.26448 0.00000 0.00000 0.00005 0.00005 1.26453 D6 -0.84896 0.00000 0.00000 0.00005 0.00005 -0.84891 D7 -2.95000 0.00000 0.00000 0.00007 0.00007 -2.94993 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 -0.00001 -0.00001 3.08666 D10 -0.00608 0.00000 0.00000 0.00001 0.00001 -0.00608 D11 -3.14014 0.00000 0.00000 -0.00002 -0.00002 -3.14016 D12 -3.08132 0.00000 0.00000 0.00003 0.00003 -3.08129 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58259 0.00000 0.00000 0.00002 0.00003 -1.58256 D15 2.55897 0.00000 0.00000 0.00002 0.00002 2.55900 D16 0.51527 0.00000 0.00000 0.00004 0.00004 0.51531 D17 1.48601 0.00000 0.00000 0.00000 0.00001 1.48601 D18 -0.65561 0.00000 0.00000 0.00000 0.00000 -0.65561 D19 -2.69931 0.00000 0.00000 0.00001 0.00002 -2.69930 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00002 -0.00263 D21 3.13199 0.00000 0.00000 -0.00002 -0.00002 3.13198 D22 -0.00086 0.00000 0.00000 0.00002 0.00002 -0.00084 D23 -3.13534 0.00000 0.00000 0.00002 0.00002 -3.13532 D24 0.00412 0.00000 0.00000 -0.00001 -0.00002 0.00410 D25 3.13783 0.00000 0.00000 0.00001 0.00001 3.13784 D26 -0.00853 0.00000 0.00000 0.00001 0.00001 -0.00851 D27 -3.13583 0.00000 0.00000 0.00003 0.00003 -3.13581 D28 0.01515 0.00000 0.00000 -0.00003 -0.00003 0.01513 D29 -3.13630 0.00000 0.00000 0.00005 0.00005 -3.13624 D30 0.95272 0.00000 0.00001 0.00004 0.00005 0.95277 D31 3.07485 0.00000 0.00000 0.00004 0.00004 3.07489 D32 -1.09202 0.00000 0.00000 0.00002 0.00003 -1.09200 D33 3.07681 0.00000 0.00001 0.00006 0.00006 3.07687 D34 -1.08425 0.00000 0.00000 0.00005 0.00005 -1.08419 D35 1.03206 0.00000 0.00000 0.00003 0.00004 1.03210 D36 -1.11123 0.00000 0.00001 0.00005 0.00005 -1.11118 D37 1.01090 0.00000 0.00000 0.00004 0.00004 1.01095 D38 3.12722 0.00000 0.00000 0.00002 0.00003 3.12724 D39 -1.04233 0.00000 0.00000 0.00001 0.00001 -1.04232 D40 1.08946 0.00000 0.00000 0.00002 0.00002 1.08948 D41 -3.13060 0.00000 0.00000 0.00001 0.00001 -3.13059 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00001 0.00002 -1.02308 D44 1.04003 0.00000 0.00000 0.00001 0.00001 1.04003 D45 1.02373 0.00000 0.00000 0.00001 0.00001 1.02373 D46 -3.12767 0.00000 0.00000 0.00002 0.00002 -3.12765 D47 -1.06454 0.00000 0.00000 0.00001 0.00001 -1.06453 D48 -0.02879 0.00000 0.00000 -0.00003 -0.00003 -0.02882 D49 -3.13849 0.00000 0.00000 -0.00005 -0.00005 -3.13854 D50 2.04345 0.00000 0.00000 -0.00001 -0.00001 2.04344 D51 -1.06626 0.00000 0.00000 -0.00003 -0.00003 -1.06628 D52 -2.13104 0.00000 0.00000 -0.00002 -0.00002 -2.13106 D53 1.04244 0.00000 0.00000 -0.00003 -0.00003 1.04241 D54 1.00705 0.00000 0.00000 0.00002 0.00001 1.00707 D55 3.10352 0.00000 0.00000 0.00002 0.00001 3.10353 D56 -1.08916 0.00000 0.00000 0.00002 0.00002 -1.08914 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00001 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00001 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00001 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00001 0.00001 0.98881 D63 2.36969 0.00000 -0.00001 -0.00018 -0.00019 2.36950 D64 -0.78749 0.00000 0.00000 -0.00020 -0.00020 -0.78770 D65 -1.76455 0.00000 -0.00001 -0.00017 -0.00018 -1.76473 D66 1.36145 0.00000 0.00000 -0.00019 -0.00019 1.36126 D67 0.30966 0.00000 -0.00001 -0.00018 -0.00018 0.30948 D68 -2.84752 0.00000 0.00000 -0.00019 -0.00020 -2.84772 D69 -0.01466 0.00000 0.00000 0.00003 0.00003 -0.01463 D70 3.13764 0.00000 0.00000 -0.00006 -0.00006 3.13757 D71 3.10445 0.00000 0.00000 0.00006 0.00006 3.10451 D72 -0.02644 0.00000 0.00000 -0.00002 -0.00002 -0.02647 D73 2.83196 0.00000 -0.00001 0.00023 0.00022 2.83218 D74 -0.30741 0.00000 -0.00001 0.00025 0.00024 -0.30717 D75 -0.32082 0.00000 -0.00001 0.00032 0.00031 -0.32051 D76 2.82299 0.00000 -0.00001 0.00034 0.00033 2.82332 D77 3.13259 0.00000 0.00000 0.00001 0.00001 3.13260 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 -0.00001 -0.00001 -0.01121 D80 3.11186 0.00000 0.00000 -0.00002 -0.00001 3.11184 D81 -3.13624 0.00000 0.00000 -0.00003 -0.00003 -3.13627 D82 -0.00116 0.00000 0.00000 -0.00003 -0.00003 -0.00119 D83 0.00753 0.00000 0.00000 -0.00001 -0.00001 0.00752 D84 -3.14058 0.00000 0.00000 -0.00001 -0.00001 -3.14059 D85 0.00728 0.00000 0.00000 0.00002 0.00002 0.00730 D86 3.13921 0.00000 0.00000 0.00001 0.00001 3.13922 D87 -3.11603 0.00000 0.00000 0.00003 0.00003 -3.11600 D88 0.01590 0.00000 0.00000 0.00001 0.00001 0.01591 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00038 D91 0.00602 0.00000 0.00000 0.00001 0.00001 0.00604 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D94 0.00318 0.00000 0.00000 -0.00001 -0.00001 0.00318 D95 -0.00401 0.00000 0.00000 -0.00001 -0.00001 -0.00402 D96 3.14075 0.00000 0.00000 0.00001 0.00001 3.14076 D97 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D98 -3.13507 0.00000 0.00000 0.00002 0.00002 -3.13505 D99 3.13840 0.00000 0.00000 0.00001 0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 -0.00004 -0.00004 -3.10970 D102 0.02721 0.00000 0.00000 -0.00004 -0.00004 0.02717 D103 0.00176 0.00000 0.00000 -0.00003 -0.00003 0.00173 D104 3.13862 0.00000 0.00000 -0.00003 -0.00003 3.13860 D105 -0.02214 0.00000 0.00000 0.00005 0.00005 -0.02209 D106 3.10872 0.00000 0.00000 0.00007 0.00007 3.10879 D107 -3.13280 0.00000 0.00000 0.00003 0.00003 -3.13277 D108 -0.00194 0.00000 0.00000 0.00005 0.00005 -0.00188 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13916 D110 -0.00044 0.00000 0.00000 -0.00001 -0.00001 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 -0.00001 -0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 0.00002 0.00002 -3.14041 D114 0.00063 0.00000 0.00000 0.00002 0.00002 0.00064 D115 -0.00083 0.00000 0.00000 0.00002 0.00002 -0.00081 D116 3.14022 0.00000 0.00000 0.00002 0.00002 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 -0.00002 -0.00002 3.13174 D122 0.00071 0.00000 0.00000 -0.00004 -0.00004 0.00067 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00875 D124 -3.13978 0.00000 0.00000 -0.00003 -0.00003 -3.13981 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000945 0.000006 NO RMS Displacement 0.000191 0.000004 NO Predicted change in Energy=-8.477919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992777 7.928053 6.677395 2 9 0 -2.006969 10.812308 2.835647 3 9 0 2.412070 9.469360 -0.000119 4 8 0 1.073067 8.393508 4.471320 5 7 0 1.117242 11.169898 5.084325 6 7 0 2.151899 10.906818 5.914488 7 7 0 2.699445 12.551206 4.462088 8 7 0 -0.511364 7.358128 6.486260 9 7 0 3.789607 4.281493 11.978640 10 6 0 3.071513 11.759693 5.502833 11 6 0 1.463861 12.145571 4.227168 12 6 0 -0.104831 10.396234 5.145308 13 6 0 -0.064404 9.169092 4.193485 14 6 0 -1.365112 8.319516 4.372238 15 6 0 -1.373686 7.104286 3.433640 16 6 0 -1.499311 7.859421 5.800443 17 6 0 -2.209194 7.235890 8.040644 18 6 0 -0.890929 7.007088 7.765378 19 6 0 2.997721 4.743924 11.268468 20 6 0 0.109661 6.428854 8.681426 21 6 0 -0.108507 6.398139 10.064231 22 6 0 0.832670 5.843221 10.916363 23 6 0 2.017427 5.315921 10.389648 24 6 0 2.251296 5.348865 9.010581 25 6 0 1.300644 5.902585 8.167388 26 6 0 0.062532 9.652390 2.751384 27 6 0 1.188061 9.325459 1.997163 28 6 0 1.313281 9.799590 0.701559 29 6 0 0.352913 10.600072 0.105741 30 6 0 -0.775623 10.932398 0.846797 31 6 0 -0.899233 10.457685 2.141283 32 1 0 4.042641 11.817108 5.973810 33 1 0 0.794262 12.524935 3.468782 34 1 0 0.904674 7.946505 5.320460 35 1 0 -2.219706 8.957102 4.135902 36 1 0 -2.757707 7.022413 8.945897 37 1 0 -1.011721 6.825170 10.485857 38 1 0 0.657995 5.824915 11.985899 39 1 0 3.170061 4.940461 8.605494 40 1 0 1.475537 5.924381 7.098249 41 1 0 1.961407 8.705502 2.430197 42 1 0 0.485370 10.953514 -0.909527 43 1 0 -1.558995 11.555597 0.432456 44 1 0 -0.946232 11.045189 4.900728 45 1 0 -0.210142 10.061577 6.177636 46 1 0 -0.494526 6.482361 3.614789 47 1 0 -2.270302 6.502944 3.600055 48 1 0 -1.364952 7.426668 2.390056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904057 0.000000 3 F 8.727955 5.419685 0.000000 4 O 4.649140 4.244130 4.790006 0.000000 5 N 5.471717 3.865891 5.515431 2.843602 0.000000 6 N 5.993560 5.175362 6.092335 3.092465 1.352368 7 N 7.660452 5.274411 5.430621 4.464487 2.190561 8 N 2.553186 5.243584 7.421380 2.764492 4.375771 9 N 9.348868 12.643028 13.126395 8.980429 10.105605 10 C 7.268884 5.813982 5.996913 4.048334 2.083790 11 C 6.607019 3.969959 5.092264 3.780252 1.344172 12 C 4.096272 3.020890 5.802526 2.419218 1.447666 13 C 4.035512 2.883997 4.879487 1.404480 2.488596 14 C 2.848910 2.997850 5.891243 2.441313 3.846274 15 C 3.717794 3.808946 5.631715 2.953891 5.045660 16 C 1.733262 4.215125 7.178950 2.944307 4.280004 17 C 1.718005 6.318517 9.539305 4.985318 5.939817 18 C 2.539616 6.326728 8.790650 4.078022 5.343200 19 C 8.191624 11.531898 12.233306 7.951413 9.114438 20 C 3.986084 7.607097 9.482352 4.744788 6.035881 21 C 4.704286 8.679946 10.820205 6.054607 7.005113 22 C 6.078603 9.902189 11.610898 6.935440 7.903615 23 C 6.760636 10.171969 11.196162 6.737207 7.951468 24 C 6.292557 9.279647 9.909442 5.591329 7.112384 25 C 4.975546 7.967003 8.981387 4.462892 6.106022 26 C 5.265151 2.373888 3.622788 2.358844 2.976216 27 C 6.429364 3.622429 2.346922 2.646358 3.596879 28 C 7.599697 4.074799 1.344894 4.030616 4.596173 29 C 7.843466 3.614757 2.351562 4.944272 5.069043 30 C 6.923708 2.342255 3.608203 4.795914 4.647148 31 C 5.599846 1.354613 4.065356 3.685087 3.637982 32 H 8.069504 6.888793 6.622576 4.774609 3.125385 33 H 6.765219 3.343777 4.897664 4.260459 2.133171 34 H 4.126953 4.781714 5.735843 0.974272 3.239014 35 H 2.848819 2.275458 6.230764 3.357454 4.114753 36 H 2.453883 7.229251 10.618161 6.047857 6.865028 37 H 4.432304 8.684094 11.343270 6.555965 7.251600 38 H 6.777282 10.756544 12.650035 7.952286 8.741367 39 H 7.115044 9.724781 9.754079 5.780338 7.444367 40 H 4.915043 7.361348 7.989418 3.627578 5.630250 41 H 6.571686 4.511211 2.587086 2.247815 3.718905 42 H 8.877630 4.500891 2.596518 5.987699 6.030949 43 H 7.363020 2.555090 4.506535 5.765325 5.380603 44 H 4.130548 2.333228 6.146522 3.360561 2.075376 45 H 3.541856 3.867955 6.737312 2.709353 2.045887 46 H 4.208424 4.652203 5.517067 2.616003 5.170139 47 H 3.467409 4.384550 6.609499 3.938458 5.954743 48 H 4.613293 3.474665 4.914410 3.348190 5.237570 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473600 6.432311 0.000000 9 N 9.129674 11.228320 7.624321 0.000000 10 C 1.320055 1.359440 5.760027 9.918428 0.000000 11 C 2.203397 1.321513 5.650188 11.284421 2.088245 12 C 2.438271 3.602035 3.345671 9.962487 3.475054 13 C 3.300537 4.376038 2.955703 9.967480 4.273123 14 C 4.630554 5.868211 2.474316 10.036638 5.726840 15 C 5.748357 6.878738 3.182220 10.375201 6.761225 16 C 4.757202 6.436894 1.302950 8.885063 6.016072 17 C 6.084027 8.071765 2.305142 7.760276 7.402104 18 C 5.281334 7.385104 1.379653 6.862060 6.588423 19 C 8.207421 10.361922 6.482072 1.159858 9.081245 20 C 5.646135 7.873563 2.463327 5.387465 6.877054 21 C 6.531308 8.782302 3.726359 4.831195 7.724321 22 C 7.238724 9.494186 4.871055 3.508690 8.326065 23 C 7.162630 9.378191 5.079550 2.595296 8.155627 24 C 6.362901 8.530144 4.247544 3.509282 7.353623 25 C 5.553606 7.738867 2.868478 4.832031 6.673945 26 C 3.993029 4.275858 4.420667 11.308399 4.589681 27 C 4.333026 4.331926 5.187526 11.482139 4.665040 28 C 5.394800 4.861524 6.538564 12.796646 5.475911 29 C 6.088677 5.318919 7.208897 13.881680 6.153381 30 C 5.852567 5.269437 6.681974 13.747502 6.096190 31 C 4.873213 4.766492 5.351310 12.526139 5.363027 32 H 2.099298 2.151367 6.394066 9.638854 1.080836 33 H 3.231557 2.148736 6.124192 12.220643 3.147829 34 H 3.266786 5.016102 1.926250 8.129361 4.389630 35 H 5.106436 6.100986 3.316524 10.930769 6.141661 36 H 6.955737 8.969538 3.347922 7.718646 8.262949 37 H 6.896793 9.101980 4.065855 5.634843 8.114977 38 H 8.057265 10.296517 5.827879 3.491304 9.114648 39 H 6.623864 8.678291 4.887654 3.492304 7.492539 40 H 5.165601 7.236167 2.525457 5.645549 6.256465 41 H 4.125817 4.411657 4.937779 10.681149 4.472304 42 H 7.024720 6.025695 8.283595 14.884176 6.961064 43 H 6.651641 5.946720 7.440754 14.657234 6.869641 44 H 3.262710 3.968810 4.037009 10.875321 4.124963 45 H 2.522483 4.196077 2.737630 9.113672 3.756091 46 H 5.645175 6.910155 3.002098 9.651509 6.643160 47 H 6.656318 7.875465 3.486457 10.576296 7.732331 48 H 6.074645 6.861015 4.184757 11.331485 6.938783 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346066 1.553538 0.000000 14 C 4.760549 2.549256 1.563833 0.000000 15 C 5.839170 3.921316 2.560274 1.535520 0.000000 16 C 5.443038 2.968030 2.521212 1.506475 2.487522 17 C 7.220727 4.774840 4.810201 3.917132 4.684003 18 C 6.668431 4.355345 4.256269 3.668885 4.359640 19 C 10.330392 8.891992 8.888987 8.909385 9.277124 20 C 7.372593 5.318858 5.261257 4.931395 5.495070 21 C 8.341260 6.338815 6.491978 6.137550 6.787051 22 C 9.212130 7.410392 7.554022 7.334020 7.902495 23 C 9.215569 7.603727 7.587712 7.528105 7.942540 24 C 8.348432 6.779942 6.569704 6.589188 6.879264 25 C 7.384230 5.594748 5.322154 5.229815 5.568168 26 C 3.218325 2.512407 1.526220 2.538087 3.003502 27 C 3.605831 3.567765 2.533170 3.629269 3.682339 28 C 4.237477 4.702545 3.806454 4.778942 4.684946 29 C 4.539706 5.064416 4.351035 5.133765 5.126067 30 C 4.232491 4.383450 3.849078 4.427571 4.658742 31 C 3.575483 3.107896 2.562995 3.125056 3.624993 32 H 3.131894 4.461707 5.200901 6.636413 7.615757 33 H 1.080476 2.854904 3.538953 4.812970 5.838208 34 H 4.374944 2.655363 1.924553 2.488009 3.075768 35 H 4.872712 2.750036 2.166467 1.092109 2.154495 36 H 8.144617 5.732791 5.869202 4.953802 5.683942 37 H 8.579415 6.488175 6.781248 6.303514 7.067014 38 H 10.039822 8.262721 8.510411 8.263403 8.882886 39 H 8.602004 7.243153 6.914399 7.064436 7.216360 40 H 6.851748 5.129231 4.619223 4.608371 4.789531 41 H 3.912893 3.807853 2.725437 3.871206 3.833227 42 H 5.363215 6.109004 5.433889 6.185408 6.093910 43 H 4.887286 5.066526 4.698356 5.102126 5.371741 44 H 2.733692 1.090375 2.190332 2.807856 4.226793 45 H 3.309025 1.090315 2.180511 2.761919 4.198680 46 H 6.023473 4.220516 2.781800 2.169513 1.092029 47 H 6.795327 4.715377 3.510909 2.171536 1.092349 48 H 5.800449 4.242363 2.824858 2.173988 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431301 0.000000 18 C 2.226560 1.365996 0.000000 19 C 7.734915 6.613676 5.702206 0.000000 20 C 3.596579 2.537518 1.474680 4.227607 0.000000 21 C 4.716944 3.034735 2.503543 3.719579 1.400246 22 C 5.972925 4.411601 3.775458 2.453544 2.420877 23 C 6.316457 5.202732 4.266775 1.435438 2.792169 24 C 5.538495 4.939394 3.764813 2.453804 2.421016 25 C 4.155885 3.756691 2.486872 3.720116 1.399869 26 C 3.866633 6.243115 5.748639 10.259098 6.749727 27 C 4.882230 7.240946 6.555101 10.498686 7.364281 28 C 6.137878 8.534785 7.909118 11.834553 8.745790 29 C 6.585706 8.991373 8.551416 12.880059 9.539424 30 C 5.874140 8.214058 7.955383 12.694351 9.080036 31 C 4.527750 6.848243 6.598268 11.451586 7.747440 32 H 6.812238 8.021522 7.119419 8.896920 7.199500 33 H 5.697732 7.608987 7.193556 11.235411 8.050003 34 H 2.452980 4.195301 3.175582 7.072211 3.772453 35 H 2.120040 4.267282 4.329122 9.790092 5.699104 36 H 3.489703 1.079778 2.208782 6.611415 2.940078 37 H 4.822916 2.753488 2.729229 4.584724 2.161142 38 H 6.859523 5.077072 4.648602 2.675364 3.403668 39 H 6.179941 5.875750 4.633399 2.675772 3.403987 40 H 3.778676 4.023109 2.686536 4.593609 2.150943 41 H 4.904180 7.143584 6.283676 9.740794 6.905792 42 H 7.650887 10.059174 9.629250 13.898722 10.611319 43 H 6.517712 8.773093 8.654882 13.586084 9.854614 44 H 3.356263 5.095577 4.951317 9.788198 6.059632 45 H 2.579481 3.930841 3.509173 8.030217 4.423564 46 H 2.771817 4.805839 4.202364 8.590503 5.102814 47 H 2.697437 4.501087 4.416645 9.468410 5.611600 48 H 3.440358 5.716492 5.412470 10.249694 6.538460 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407631 1.399686 0.000000 24 C 2.789234 2.426704 1.399145 0.000000 25 C 2.414393 2.789155 2.407570 1.386117 0.000000 26 C 8.006069 9.042663 8.998314 7.904971 6.702765 27 C 8.679163 9.581461 9.337989 8.132146 7.056941 28 C 10.062354 10.964764 10.698512 9.472522 8.421722 29 C 10.818533 11.820631 11.681249 10.510719 9.378418 30 C 10.293961 11.396600 11.419805 10.343377 9.121456 31 C 8.937464 10.064531 10.147914 9.122123 7.867803 32 H 7.957939 8.391666 8.115821 7.366754 6.878366 33 H 9.047241 10.005660 10.067989 9.183162 8.135652 34 H 5.091889 5.978554 5.818492 4.709365 3.526953 35 H 6.793418 8.061507 8.385751 7.534702 6.162452 36 H 2.942559 4.261929 5.272422 5.281578 4.281390 37 H 1.084399 2.133387 3.385680 3.873396 3.401984 38 H 2.146840 1.083862 2.157580 3.408483 3.872991 39 H 3.873209 3.408590 2.157021 1.083982 2.147636 40 H 3.395686 3.872706 3.390748 2.142437 1.083568 41 H 8.239353 9.026722 8.651315 7.392733 6.419370 42 H 11.896533 12.887489 12.720103 11.529924 10.419546 43 H 11.021541 12.176354 12.282915 11.252825 9.998162 44 H 6.997043 8.149406 8.469712 7.717719 6.493527 45 H 5.341977 6.429425 6.724905 6.024443 4.851680 46 H 6.461532 7.448686 7.319098 6.159458 4.927974 47 H 6.816885 7.974461 8.117402 7.144966 5.828603 48 H 7.844073 8.946214 8.938076 7.824696 6.542613 26 27 28 29 30 26 C 0.000000 27 C 1.393753 0.000000 28 C 2.405789 1.385305 0.000000 29 C 2.825216 2.428906 1.384947 0.000000 30 C 2.443026 2.785974 2.380729 1.390394 0.000000 31 C 1.394889 2.378971 2.720499 2.394070 1.384314 32 H 5.559795 5.492783 6.270281 7.037720 7.091167 33 H 3.049854 3.543640 3.918471 3.899991 3.446088 34 H 3.196780 3.609172 4.993509 5.877002 5.634946 35 H 2.758428 4.040144 4.998649 5.055681 4.099437 36 H 7.296747 8.316130 9.604934 10.031149 9.209347 37 H 8.304774 9.118575 10.487387 11.129192 10.480293 38 H 10.014011 10.597624 11.981810 12.807551 12.337798 39 H 8.132012 8.174752 9.462080 10.593079 10.567361 40 H 5.898294 6.137675 7.480723 8.486314 8.320373 41 H 2.146039 1.081633 2.145992 3.402902 3.867500 42 H 3.908195 3.404877 2.147691 1.083161 2.162227 43 H 3.410127 3.868868 3.377269 2.162212 1.083387 44 H 2.752667 3.992915 4.928482 4.987766 4.059087 45 H 3.461357 4.469138 5.690068 6.121676 5.431017 46 H 3.332396 3.678453 4.770648 5.476049 5.248202 47 H 4.010157 4.743008 5.666675 5.989819 5.425362 48 H 2.668727 3.205877 3.956604 4.270790 3.875449 31 32 33 34 35 31 C 0.000000 32 H 6.399876 0.000000 33 H 2.983907 4.162710 0.000000 34 H 4.434780 5.025463 4.939932 0.000000 35 H 2.823810 7.125625 4.717890 3.490879 0.000000 36 H 7.845877 8.835561 8.537741 5.235530 5.212343 37 H 9.101633 8.415735 9.218906 5.622391 6.806342 38 H 10.991087 9.138240 10.837441 6.999291 8.928282 39 H 9.422576 7.414542 9.463323 4.995971 8.072190 40 H 7.124738 6.525230 7.563364 2.752345 5.623852 41 H 3.367028 5.154690 4.126615 3.169603 4.522658 42 H 3.386800 7.796173 4.662014 6.930416 6.062957 43 H 2.135600 7.883738 3.961908 6.556508 4.572114 44 H 2.821685 5.161029 2.696190 3.633713 2.562577 45 H 4.113866 4.605389 3.796690 2.539901 3.070324 46 H 4.258898 7.389885 6.180210 2.647790 3.061396 47 H 4.432586 8.586519 6.758192 3.888976 2.512486 48 H 3.076662 7.833347 5.640761 3.742820 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336418 0.000000 38 H 4.726800 2.457354 0.000000 39 H 6.291966 4.957338 4.303473 0.000000 40 H 4.747613 4.298111 4.956550 2.472104 0.000000 41 H 8.219317 8.790267 10.065193 7.332849 5.455402 42 H 11.095066 12.212260 13.878918 11.571517 9.507738 43 H 9.719328 11.124177 13.085786 11.529204 9.238602 44 H 5.985613 7.000465 8.945639 8.242382 6.075914 45 H 4.836307 5.447717 7.241470 6.598946 4.561297 46 H 5.816731 6.899027 8.475613 6.380736 4.040666 47 H 5.393092 7.007291 8.908257 7.556013 5.157849 48 H 6.714331 8.125796 9.936706 8.085743 5.700204 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950478 2.518502 0.000000 44 H 4.475715 5.984727 4.538882 0.000000 45 H 4.538487 7.176850 6.087577 1.771953 0.000000 46 H 3.518127 6.435903 6.082603 4.762045 4.411331 47 H 4.911943 6.909242 6.005741 4.906821 4.853045 48 H 3.563944 5.172000 4.573609 4.424081 4.756269 46 47 48 46 H 0.000000 47 H 1.775956 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319142 0.0729700 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 3126.4653615206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4229054650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000396 0.000045 0.000002 Rot= 1.000000 0.000000 -0.000004 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3643 3538. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3042 2472. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002019 0.000001663 0.000000113 2 9 0.000000671 0.000001598 0.000000318 3 9 -0.000001697 -0.000001242 0.000000692 4 8 0.000001171 0.000001042 -0.000000580 5 7 0.000007974 -0.000001144 0.000001753 6 7 -0.000003485 0.000000734 -0.000002672 7 7 0.000006561 0.000002376 0.000002701 8 7 0.000004093 -0.000001993 0.000002583 9 7 0.000004021 -0.000003991 0.000000567 10 6 0.000000866 -0.000003581 -0.000001350 11 6 -0.000002864 -0.000003330 -0.000004162 12 6 -0.000002635 0.000006705 0.000005866 13 6 0.000001060 -0.000004577 -0.000002993 14 6 -0.000003455 0.000000764 -0.000002847 15 6 -0.000002448 0.000003308 0.000000620 16 6 -0.000004879 0.000000052 0.000000800 17 6 0.000001513 -0.000000960 0.000002317 18 6 0.000001354 0.000007113 -0.000000264 19 6 -0.000005735 -0.000001516 -0.000006057 20 6 0.000002159 -0.000001140 -0.000004944 21 6 -0.000003537 0.000001967 0.000002166 22 6 0.000001625 -0.000000065 0.000004229 23 6 0.000001958 -0.000002705 -0.000001593 24 6 0.000002161 -0.000005162 -0.000000235 25 6 -0.000005801 0.000001221 -0.000001497 26 6 -0.000001049 0.000003502 -0.000001543 27 6 -0.000005626 0.000001316 0.000003316 28 6 0.000001716 -0.000000038 -0.000003723 29 6 -0.000003048 0.000001190 0.000001821 30 6 -0.000001335 0.000001641 0.000004684 31 6 0.000004183 -0.000002293 -0.000001172 32 1 0.000003338 -0.000003111 -0.000000904 33 1 0.000000483 0.000000334 0.000000133 34 1 -0.000001122 -0.000000230 -0.000001107 35 1 -0.000001307 0.000001767 0.000000885 36 1 -0.000000402 0.000000206 0.000000877 37 1 0.000001341 -0.000000982 -0.000000898 38 1 0.000000862 -0.000001153 -0.000000342 39 1 -0.000001471 -0.000001589 -0.000002070 40 1 -0.000000974 -0.000000527 -0.000000987 41 1 -0.000000405 -0.000002237 -0.000000250 42 1 -0.000001144 0.000001243 0.000000091 43 1 0.000001072 0.000002000 0.000000469 44 1 0.000006119 -0.000000821 0.000002332 45 1 0.000000205 -0.000001037 -0.000000215 46 1 -0.000000252 -0.000000826 0.000000233 47 1 -0.000001561 0.000003124 0.000001143 48 1 -0.000002292 0.000001386 0.000001700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007974 RMS 0.000002652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005795 RMS 0.000001565 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 DE= 2.57D-09 DEPred=-8.48D-11 R=-3.03D+01 Trust test=-3.03D+01 RLast= 7.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00018 0.00129 0.00251 0.00351 0.00453 Eigenvalues --- 0.00543 0.00766 0.00822 0.00984 0.01096 Eigenvalues --- 0.01485 0.01526 0.01650 0.01826 0.01893 Eigenvalues --- 0.01939 0.02029 0.02070 0.02090 0.02138 Eigenvalues --- 0.02164 0.02217 0.02247 0.02263 0.02326 Eigenvalues --- 0.02365 0.02410 0.02508 0.02610 0.02714 Eigenvalues --- 0.02792 0.03218 0.03309 0.03757 0.04482 Eigenvalues --- 0.04531 0.04958 0.05113 0.05417 0.05474 Eigenvalues --- 0.05535 0.05616 0.06122 0.06392 0.06790 Eigenvalues --- 0.07367 0.08067 0.08221 0.08873 0.10599 Eigenvalues --- 0.11669 0.12446 0.12897 0.13735 0.14018 Eigenvalues --- 0.14333 0.14585 0.14672 0.15293 0.15484 Eigenvalues --- 0.15663 0.15723 0.15845 0.16141 0.16564 Eigenvalues --- 0.16836 0.17076 0.18089 0.18731 0.19310 Eigenvalues --- 0.20123 0.20873 0.21382 0.21632 0.21909 Eigenvalues --- 0.22526 0.22635 0.22856 0.23327 0.23606 Eigenvalues --- 0.24342 0.24769 0.25358 0.26079 0.26595 Eigenvalues --- 0.27046 0.28347 0.29066 0.30122 0.30671 Eigenvalues --- 0.30810 0.32402 0.32829 0.33868 0.33972 Eigenvalues --- 0.34128 0.34651 0.34726 0.34810 0.35077 Eigenvalues --- 0.35126 0.35352 0.35507 0.35595 0.35675 Eigenvalues --- 0.35803 0.35964 0.36209 0.36333 0.36494 Eigenvalues --- 0.36712 0.37257 0.37495 0.38206 0.40142 Eigenvalues --- 0.41836 0.42661 0.42951 0.43587 0.43825 Eigenvalues --- 0.44565 0.45410 0.45920 0.46701 0.47210 Eigenvalues --- 0.47849 0.48492 0.48707 0.49136 0.49886 Eigenvalues --- 0.50755 0.51820 0.52705 0.54376 0.60509 Eigenvalues --- 0.61144 0.64806 1.26345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 176 175 174 173 172 RFO step: Lambda=-1.27740829D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02019 0.67491 0.00346 0.29839 0.00305 Iteration 1 RMS(Cart)= 0.00015738 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 3.27539 0.00000 -0.00001 0.00000 -0.00001 3.27538 R2 3.24656 0.00000 0.00001 0.00000 0.00001 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55561 -0.00001 -0.00002 0.00000 -0.00002 2.55558 R8 2.54012 0.00000 0.00000 -0.00001 -0.00001 2.54011 R9 2.73569 0.00000 0.00000 -0.00001 -0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00001 0.00001 0.00000 0.00002 2.49732 R13 2.46222 0.00000 0.00001 0.00000 0.00001 2.46223 R14 2.60717 0.00000 -0.00001 -0.00001 -0.00001 2.60715 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93576 0.00000 0.00003 0.00000 0.00003 2.93579 R19 2.06051 -0.00001 -0.00001 0.00000 -0.00002 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00001 0.00001 0.00001 2.95523 R22 2.88414 0.00000 0.00000 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 -0.00001 0.00000 -0.00001 2.90171 R24 2.84682 0.00000 0.00001 0.00001 0.00002 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00001 2.06379 R26 2.06364 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 -0.00001 2.78673 R32 2.71258 0.00000 0.00000 0.00000 -0.00001 2.71258 R33 2.64608 0.00000 0.00001 0.00000 0.00001 2.64609 R34 2.64537 0.00000 -0.00001 0.00000 -0.00001 2.64536 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64502 0.00000 0.00001 0.00000 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 -0.00001 0.00000 -0.00001 2.63380 R44 2.63596 0.00000 -0.00001 0.00000 -0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 -0.00001 0.00000 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00001 0.00000 0.00000 1.56333 A2 1.86063 0.00000 -0.00002 0.00000 -0.00001 1.86062 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91279 A4 2.11300 0.00000 -0.00001 0.00000 -0.00001 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92895 0.00000 -0.00001 0.00000 -0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00001 2.14437 A14 2.20984 0.00000 0.00001 -0.00001 0.00000 2.20984 A15 1.95451 0.00000 -0.00002 0.00000 -0.00001 1.95449 A16 1.90064 0.00000 -0.00001 0.00000 -0.00001 1.90063 A17 1.86028 0.00000 0.00001 0.00000 0.00001 1.86029 A18 1.93133 0.00000 0.00001 0.00000 0.00001 1.93134 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89708 0.00000 0.00001 0.00000 0.00001 1.89709 A21 1.91354 0.00000 -0.00001 0.00000 -0.00001 1.91354 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86965 0.00000 -0.00001 0.00000 -0.00001 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 -0.00001 0.00001 0.00000 1.90810 A26 1.92753 0.00000 0.00001 -0.00001 0.00001 1.92753 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92285 0.00000 0.00001 -0.00001 0.00000 1.92285 A34 1.92531 0.00000 -0.00001 0.00000 -0.00001 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92878 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00001 0.00000 0.00001 2.14640 A41 2.15193 0.00000 -0.00001 -0.00001 -0.00001 2.15191 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00001 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20844 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00001 2.11336 A49 2.09044 0.00000 -0.00002 0.00000 -0.00002 2.09043 A50 2.07938 0.00000 0.00001 0.00000 0.00001 2.07939 A51 2.10631 0.00000 -0.00001 0.00000 -0.00001 2.10630 A52 2.10030 0.00000 -0.00001 0.00000 -0.00001 2.10029 A53 2.07643 0.00000 0.00002 0.00000 0.00002 2.07645 A54 2.08794 0.00000 -0.00001 0.00000 -0.00001 2.08794 A55 2.09920 0.00000 0.00000 0.00000 0.00001 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00000 0.00000 0.00001 2.09185 A58 2.09287 0.00000 -0.00001 0.00000 -0.00002 2.09285 A59 2.09847 0.00000 0.00001 0.00000 0.00001 2.09848 A60 2.08788 0.00000 -0.00001 0.00000 -0.00001 2.08788 A61 2.09572 0.00000 0.00001 0.00000 0.00001 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 -0.00001 0.00000 -0.00001 2.09924 A67 2.13975 0.00000 0.00001 0.00000 0.00001 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07602 0.00000 0.00001 0.00000 0.00001 2.07604 A74 2.13826 0.00000 -0.00001 0.00000 -0.00001 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00001 2.10256 A77 2.11863 0.00000 -0.00001 0.00000 -0.00001 2.11862 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11829 0.00000 -0.00001 0.00000 -0.00001 2.11828 A80 2.08326 0.00000 0.00001 0.00000 0.00001 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14148 0.00000 0.00002 0.00001 0.00003 3.14151 A85 3.14192 0.00000 -0.00003 -0.00001 -0.00004 3.14188 D1 0.00026 0.00000 0.00000 -0.00001 -0.00001 0.00025 D2 3.12760 0.00000 0.00001 -0.00002 -0.00001 3.12759 D3 0.00805 0.00000 0.00001 0.00001 0.00002 0.00807 D4 -3.11314 0.00000 0.00004 0.00001 0.00005 -3.11309 D5 1.26453 0.00000 -0.00005 0.00002 -0.00003 1.26449 D6 -0.84891 0.00000 -0.00005 0.00002 -0.00003 -0.84894 D7 -2.94993 0.00000 -0.00007 0.00003 -0.00004 -2.94997 D8 0.00508 0.00000 0.00000 0.00000 -0.00001 0.00507 D9 3.08666 0.00000 0.00001 0.00000 0.00002 3.08667 D10 -0.00608 0.00000 -0.00001 -0.00001 -0.00001 -0.00609 D11 -3.14016 0.00000 0.00002 0.00000 0.00002 -3.14014 D12 -3.08129 0.00000 -0.00003 -0.00001 -0.00004 -3.08133 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58256 0.00000 -0.00003 0.00001 -0.00002 -1.58258 D15 2.55900 0.00000 -0.00002 0.00001 -0.00001 2.55898 D16 0.51531 0.00000 -0.00004 0.00001 -0.00003 0.51528 D17 1.48601 0.00000 0.00000 0.00001 0.00001 1.48603 D18 -0.65561 0.00000 0.00000 0.00002 0.00001 -0.65560 D19 -2.69930 0.00000 -0.00001 0.00001 0.00000 -2.69930 D20 -0.00263 0.00000 0.00002 0.00001 0.00003 -0.00261 D21 3.13198 0.00000 0.00002 0.00000 0.00002 3.13200 D22 -0.00084 0.00000 -0.00002 -0.00001 -0.00003 -0.00087 D23 -3.13532 0.00000 -0.00002 -0.00001 -0.00003 -3.13535 D24 0.00410 0.00000 0.00002 0.00001 0.00003 0.00413 D25 3.13784 0.00000 -0.00001 0.00000 -0.00001 3.13783 D26 -0.00851 0.00000 -0.00001 0.00001 0.00000 -0.00852 D27 -3.13581 0.00000 -0.00003 0.00003 0.00000 -3.13581 D28 0.01513 0.00000 0.00003 -0.00001 0.00002 0.01515 D29 -3.13624 0.00000 -0.00005 0.00000 -0.00006 -3.13630 D30 0.95277 0.00000 -0.00005 0.00003 -0.00002 0.95275 D31 3.07489 0.00000 -0.00004 0.00003 -0.00001 3.07488 D32 -1.09200 0.00000 -0.00003 0.00003 0.00000 -1.09200 D33 3.07687 0.00000 -0.00006 0.00003 -0.00003 3.07684 D34 -1.08419 0.00000 -0.00006 0.00003 -0.00002 -1.08422 D35 1.03210 0.00000 -0.00004 0.00003 -0.00001 1.03209 D36 -1.11118 0.00000 -0.00005 0.00003 -0.00002 -1.11120 D37 1.01095 0.00000 -0.00005 0.00003 -0.00001 1.01094 D38 3.12724 0.00000 -0.00003 0.00003 0.00000 3.12724 D39 -1.04232 0.00000 -0.00001 -0.00001 -0.00001 -1.04234 D40 1.08948 0.00000 -0.00002 0.00000 -0.00002 1.08946 D41 -3.13059 0.00000 -0.00001 -0.00001 -0.00002 -3.13061 D42 3.12830 0.00000 0.00000 -0.00001 -0.00001 3.12829 D43 -1.02308 0.00000 -0.00001 -0.00001 -0.00002 -1.02311 D44 1.04003 0.00000 -0.00001 -0.00001 -0.00002 1.04002 D45 1.02373 0.00000 0.00000 -0.00001 -0.00002 1.02371 D46 -3.12765 0.00000 -0.00002 -0.00001 -0.00003 -3.12768 D47 -1.06453 0.00000 -0.00001 -0.00001 -0.00003 -1.06456 D48 -0.02882 0.00000 0.00003 0.00002 0.00004 -0.02878 D49 -3.13854 0.00000 0.00005 0.00000 0.00005 -3.13849 D50 2.04344 0.00000 0.00001 0.00002 0.00003 2.04347 D51 -1.06628 0.00000 0.00003 0.00001 0.00004 -1.06624 D52 -2.13106 0.00000 0.00002 0.00002 0.00004 -2.13102 D53 1.04241 0.00000 0.00003 0.00001 0.00004 1.04245 D54 1.00707 0.00000 -0.00001 -0.00003 -0.00003 1.00703 D55 3.10353 0.00000 -0.00001 -0.00003 -0.00004 3.10350 D56 -1.08914 0.00000 -0.00001 -0.00002 -0.00004 -1.08918 D57 -1.13154 0.00000 0.00001 -0.00003 -0.00002 -1.13156 D58 0.96493 0.00000 0.00001 -0.00003 -0.00002 0.96490 D59 3.05544 0.00000 0.00000 -0.00002 -0.00002 3.05541 D60 3.08502 0.00000 0.00000 -0.00003 -0.00002 3.08500 D61 -1.10170 0.00000 0.00000 -0.00003 -0.00003 -1.10172 D62 0.98881 0.00000 0.00000 -0.00002 -0.00003 0.98879 D63 2.36950 0.00000 0.00019 0.00000 0.00019 2.36969 D64 -0.78770 0.00000 0.00020 -0.00001 0.00018 -0.78751 D65 -1.76473 0.00000 0.00018 0.00000 0.00018 -1.76456 D66 1.36126 0.00000 0.00019 -0.00001 0.00017 1.36143 D67 0.30948 0.00000 0.00018 0.00000 0.00018 0.30966 D68 -2.84772 0.00000 0.00019 -0.00001 0.00018 -2.84754 D69 -0.01463 0.00000 -0.00002 0.00000 -0.00003 -0.01466 D70 3.13757 0.00000 0.00006 -0.00001 0.00005 3.13763 D71 3.10451 0.00000 -0.00006 0.00000 -0.00006 3.10445 D72 -0.02647 0.00000 0.00003 -0.00001 0.00002 -0.02645 D73 2.83218 0.00000 -0.00022 0.00000 -0.00022 2.83197 D74 -0.30717 0.00000 -0.00024 -0.00001 -0.00025 -0.30742 D75 -0.32051 0.00000 -0.00031 0.00000 -0.00030 -0.32081 D76 2.82332 0.00000 -0.00032 -0.00001 -0.00033 2.82299 D77 3.13260 0.00000 -0.00001 -0.00001 -0.00002 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 -0.00001 -0.02753 D79 -0.01121 0.00000 0.00001 0.00000 0.00001 -0.01120 D80 3.11184 0.00000 0.00001 0.00001 0.00002 3.11186 D81 -3.13627 0.00000 0.00003 0.00000 0.00003 -3.13624 D82 -0.00119 0.00000 0.00003 0.00000 0.00003 -0.00116 D83 0.00752 0.00000 0.00001 -0.00001 0.00000 0.00752 D84 -3.14059 0.00000 0.00001 -0.00001 0.00000 -3.14059 D85 0.00730 0.00000 -0.00002 0.00001 -0.00001 0.00729 D86 3.13922 0.00000 -0.00001 0.00001 0.00000 3.13922 D87 -3.11600 0.00000 -0.00003 0.00000 -0.00002 -3.11603 D88 0.01591 0.00000 -0.00001 0.00001 -0.00001 0.01591 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00038 0.00000 0.00001 -0.00001 0.00000 0.00039 D91 0.00604 0.00000 -0.00001 -0.00001 -0.00002 0.00601 D92 -3.13155 0.00000 0.00000 -0.00001 -0.00001 -3.13157 D93 3.14158 0.00000 0.00002 -0.00001 0.00002 -3.14159 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00402 0.00000 0.00001 0.00000 0.00001 -0.00401 D96 3.14076 0.00000 -0.00001 0.00000 -0.00001 3.14075 D97 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 D98 -3.13505 0.00000 -0.00002 0.00001 -0.00001 -3.13506 D99 3.13841 0.00000 0.00000 0.00001 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00001 0.00000 0.00335 D101 -3.10970 0.00000 0.00004 -0.00001 0.00003 -3.10967 D102 0.02717 0.00000 0.00004 -0.00001 0.00003 0.02720 D103 0.00173 0.00000 0.00003 0.00000 0.00002 0.00176 D104 3.13860 0.00000 0.00003 0.00000 0.00003 3.13862 D105 -0.02209 0.00000 -0.00005 0.00001 -0.00004 -0.02213 D106 3.10879 0.00000 -0.00007 0.00001 -0.00006 3.10873 D107 -3.13277 0.00000 -0.00003 -0.00001 -0.00004 -3.13280 D108 -0.00188 0.00000 -0.00005 0.00000 -0.00005 -0.00193 D109 3.13916 0.00000 0.00000 -0.00001 -0.00001 3.13916 D110 -0.00044 0.00000 0.00001 0.00000 0.00001 -0.00043 D111 0.00233 0.00000 0.00000 -0.00001 -0.00001 0.00233 D112 -3.13727 0.00000 0.00001 0.00000 0.00001 -3.13727 D113 -3.14041 0.00000 -0.00002 0.00001 0.00000 -3.14041 D114 0.00064 0.00000 -0.00002 0.00000 -0.00001 0.00063 D115 -0.00081 0.00000 -0.00002 0.00000 -0.00002 -0.00083 D116 3.14024 0.00000 -0.00002 -0.00001 -0.00003 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00068 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13174 0.00000 0.00002 0.00001 0.00003 3.13177 D122 0.00067 0.00000 0.00004 0.00000 0.00004 0.00072 D123 -0.00875 0.00000 0.00001 0.00001 0.00003 -0.00872 D124 -3.13981 0.00000 0.00003 0.00001 0.00004 -3.13977 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000749 0.000006 NO RMS Displacement 0.000157 0.000004 NO Predicted change in Energy=-2.569799D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927735 6.677298 2 9 0 -2.006931 10.812376 2.835639 3 9 0 2.412115 9.469268 -0.000040 4 8 0 1.072998 8.393454 4.471321 5 7 0 1.117224 11.169811 5.084382 6 7 0 2.151839 10.906689 5.914566 7 7 0 2.699479 12.551099 4.462229 8 7 0 -0.511394 7.358206 6.486262 9 7 0 3.789813 4.281769 11.978504 10 6 0 3.071497 11.759538 5.502952 11 6 0 1.463888 12.145486 4.227252 12 6 0 -0.104876 10.396194 5.145340 13 6 0 -0.064462 9.169055 4.193487 14 6 0 -1.365194 8.319499 4.372212 15 6 0 -1.373783 7.104299 3.433581 16 6 0 -1.499396 7.859358 5.800411 17 6 0 -2.209274 7.235653 8.040568 18 6 0 -0.890959 7.007088 7.765351 19 6 0 2.997846 4.744136 11.268377 20 6 0 0.109668 6.428932 8.681403 21 6 0 -0.108408 6.398378 10.064229 22 6 0 0.832812 5.843505 10.916349 23 6 0 2.017499 5.316083 10.389588 24 6 0 2.251264 5.348859 9.010505 25 6 0 1.300575 5.902547 8.167328 26 6 0 0.062513 9.652372 2.751399 27 6 0 1.188034 9.325386 1.997196 28 6 0 1.313327 9.799554 0.701611 29 6 0 0.353035 10.600140 0.105808 30 6 0 -0.775499 10.932512 0.846847 31 6 0 -0.899188 10.457735 2.141299 32 1 0 4.042621 11.816900 5.973950 33 1 0 0.794315 12.524896 3.468866 34 1 0 0.904594 7.946466 5.320470 35 1 0 -2.219781 8.957107 4.135897 36 1 0 -2.757796 7.022020 8.945780 37 1 0 -1.011581 6.825488 10.485861 38 1 0 0.658221 5.825312 11.985903 39 1 0 3.169974 4.940367 8.605386 40 1 0 1.475386 5.924224 7.098172 41 1 0 1.961322 8.705352 2.430227 42 1 0 0.485548 10.953637 -0.909435 43 1 0 -1.558802 11.555796 0.432507 44 1 0 -0.946239 11.045182 4.900755 45 1 0 -0.210219 10.061511 6.177656 46 1 0 -0.494614 6.482372 3.614699 47 1 0 -2.270394 6.502954 3.600002 48 1 0 -1.365074 7.426707 2.390006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904247 0.000000 3 F 8.727966 5.419685 0.000000 4 O 4.649170 4.244126 4.789957 0.000000 5 N 5.471891 3.865870 5.515427 2.843581 0.000000 6 N 5.993689 5.175332 6.092330 3.092443 1.352356 7 N 7.660629 5.274396 5.430663 4.464474 2.190562 8 N 2.553184 5.243565 7.421294 2.764421 4.375614 9 N 9.348855 12.642905 13.126070 8.980246 10.105284 10 C 7.269027 5.813959 5.996920 4.048306 2.083786 11 C 6.607204 3.969931 5.092276 3.780226 1.344169 12 C 4.096448 3.020884 5.802532 2.419226 1.447663 13 C 4.035587 2.883998 4.879471 1.404480 2.488594 14 C 2.848919 2.997886 5.891233 2.441326 3.846280 15 C 3.717701 3.808969 5.631684 2.953906 5.045656 16 C 1.733255 4.215185 7.178925 2.944307 4.280011 17 C 1.718009 6.318637 9.539269 4.985312 5.939885 18 C 2.539610 6.326743 8.790560 4.077962 5.343094 19 C 8.191604 11.531800 12.233037 7.951260 9.114156 20 C 3.986075 7.607071 9.482213 4.744696 6.035699 21 C 4.704312 8.679878 10.820024 6.054475 7.004829 22 C 6.078624 9.902106 11.610681 6.935295 7.903308 23 C 6.760618 10.171894 11.195939 6.737075 7.951216 24 C 6.292515 9.279613 9.909267 5.591248 7.112241 25 C 4.975493 7.966990 8.981254 4.462833 6.105919 26 C 5.265228 2.373880 3.622785 2.358831 2.976213 27 C 6.429387 3.622420 2.346919 2.646323 3.596892 28 C 7.599748 4.074801 1.344893 4.030582 4.596166 29 C 7.843567 3.614757 2.351571 4.944241 5.068995 30 C 6.923852 2.342253 3.608210 4.795890 4.647086 31 C 5.599985 1.354612 4.065357 3.685074 3.637953 32 H 8.069628 6.888769 6.622574 4.774571 3.125380 33 H 6.765423 3.343752 4.897698 4.260445 2.133171 34 H 4.126962 4.781716 5.735798 0.974275 3.238966 35 H 2.848868 2.275521 6.230790 3.357470 4.114764 36 H 2.453895 7.229413 10.618131 6.047858 6.865155 37 H 4.432351 8.684002 11.343077 6.555812 7.251271 38 H 6.777328 10.756448 12.649798 7.952127 8.741015 39 H 7.114981 9.724753 9.753905 5.780278 7.444275 40 H 4.914957 7.361369 7.989332 3.627583 5.630258 41 H 6.571655 4.511202 2.587080 2.247769 3.718950 42 H 8.877738 4.500888 2.596538 5.987669 6.030886 43 H 7.363212 2.555101 4.506537 5.765310 5.380525 44 H 4.130789 2.333232 6.146531 3.360564 2.075363 45 H 3.542030 3.867952 6.737308 2.709361 2.045894 46 H 4.208330 4.652201 5.516971 2.615998 5.170114 47 H 3.467243 4.384607 6.609479 3.938459 5.954737 48 H 4.613213 3.474669 4.914421 3.348233 5.237584 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 4.473408 6.432150 0.000000 9 N 9.129286 11.227868 7.624274 0.000000 10 C 1.320056 1.359438 5.759837 9.917952 0.000000 11 C 2.203390 1.321523 5.650037 11.284054 2.088248 12 C 2.438253 3.602036 3.345549 9.962274 3.475045 13 C 3.300526 4.376050 2.955629 9.967321 4.273118 14 C 4.630544 5.868229 2.474322 10.036585 5.726838 15 C 5.748345 6.878750 3.182302 10.375216 6.761218 16 C 4.757181 6.436902 1.302955 8.885027 6.016057 17 C 6.084053 8.071824 2.305143 7.760271 7.402133 18 C 5.281185 7.384979 1.379646 6.862044 6.588269 19 C 8.207075 10.361532 6.482033 1.159860 9.080826 20 C 5.645898 7.873340 2.463313 5.387453 6.876798 21 C 6.530949 8.781948 3.726327 4.831211 7.723929 22 C 7.238336 9.493784 4.871025 3.508710 8.325624 23 C 7.162314 9.377854 5.079519 2.595295 8.155258 24 C 6.362719 8.529945 4.247535 3.509249 7.353401 25 C 5.553470 7.738729 2.868476 4.832006 6.673785 26 C 3.993021 4.275879 4.420607 11.308209 4.589682 27 C 4.333038 4.331982 5.187443 11.481891 4.665067 28 C 5.394789 4.861549 6.538500 12.796376 5.475909 29 C 6.088624 5.318876 7.208854 13.881432 6.153325 30 C 5.852499 5.269372 6.681947 13.747299 6.096119 31 C 4.873178 4.766475 5.351277 12.525968 5.362997 32 H 2.099301 2.151367 6.393861 9.638297 1.080838 33 H 3.231550 2.148746 6.124071 12.220315 3.147832 34 H 3.266724 5.016057 1.926173 8.129201 4.389565 35 H 5.106427 6.101015 3.316518 10.930713 6.141668 36 H 6.955820 8.969660 3.347920 7.718651 8.263038 37 H 6.896388 9.101578 4.065805 5.634880 8.114540 38 H 8.056825 10.296049 5.827848 3.491338 9.114142 39 H 6.623754 8.678154 4.887649 3.492259 7.492389 40 H 5.165604 7.236164 2.525477 5.645517 6.256451 41 H 4.125869 4.411765 4.937666 10.680873 4.472379 42 H 7.024651 6.025624 8.283560 14.883917 6.960986 43 H 6.651554 5.946616 7.440751 14.657053 6.869542 44 H 3.262680 3.968797 4.036919 10.875130 4.124942 45 H 2.522471 4.196079 2.737481 9.113479 3.756086 46 H 5.645147 6.910136 3.002206 9.651538 6.643127 47 H 6.656293 7.875476 3.486551 10.576345 7.732315 48 H 6.074658 6.861055 4.184827 11.331495 6.938805 11 12 13 14 15 11 C 0.000000 12 C 2.522683 0.000000 13 C 3.346063 1.553553 0.000000 14 C 4.760557 2.549273 1.563839 0.000000 15 C 5.839166 3.921328 2.560273 1.535516 0.000000 16 C 5.443048 2.968053 2.521219 1.506484 2.487524 17 C 7.220801 4.774920 4.810228 3.917146 4.683975 18 C 6.668327 4.355275 4.256221 3.668885 4.359679 19 C 10.330076 8.891806 8.888853 8.909345 9.277151 20 C 7.372406 5.318735 5.261177 4.931388 5.495123 21 C 8.340964 6.338613 6.491856 6.137530 6.787120 22 C 9.211800 7.410181 7.553891 7.333997 7.902562 23 C 9.215293 7.603561 7.587597 7.528076 7.942578 24 C 8.348270 6.779858 6.569638 6.589175 6.879289 25 C 7.384116 5.594691 5.322106 5.229808 5.568191 26 C 3.218324 2.512418 1.526216 2.538097 3.003497 27 C 3.605857 3.567780 2.533156 3.629254 3.682300 28 C 4.237476 4.702553 3.806446 4.778949 4.684936 29 C 4.539646 5.064402 4.351027 5.133794 5.126098 30 C 4.232410 4.383425 3.849071 4.427615 4.658792 31 C 3.575448 3.107890 2.562994 3.125090 3.625019 32 H 3.131899 4.461695 5.200890 6.636403 7.615741 33 H 1.080476 2.854905 3.538961 4.812991 5.838216 34 H 4.374895 2.655346 1.924548 2.488028 3.075809 35 H 4.872732 2.750049 2.166481 1.092112 2.154497 36 H 8.144755 5.732921 5.869250 4.953818 5.683889 37 H 8.579074 6.487929 6.781100 6.303477 7.067077 38 H 10.039441 8.262480 8.510267 8.263381 8.882964 39 H 8.601892 7.243108 6.914350 7.064422 7.216364 40 H 6.851746 5.129258 4.619227 4.608372 4.789527 41 H 3.912960 3.807881 2.725419 3.871162 3.833147 42 H 5.363134 6.108981 5.433881 6.185445 6.093957 43 H 4.887175 5.066496 4.698357 5.102194 5.371825 44 H 2.733676 1.090366 2.190345 2.807887 4.226813 45 H 3.309028 1.090315 2.180516 2.761921 4.198682 46 H 6.023439 4.220517 2.781779 2.169509 1.092033 47 H 6.795327 4.715385 3.510905 2.171527 1.092347 48 H 5.800463 4.242383 2.824873 2.173986 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431304 0.000000 18 C 2.226555 1.365994 0.000000 19 C 7.734885 6.613661 5.702188 0.000000 20 C 3.596571 2.537511 1.474676 4.227593 0.000000 21 C 4.716933 3.034777 2.503548 3.719584 1.400250 22 C 5.972912 4.411631 3.775460 2.453550 2.420877 23 C 6.316434 5.202716 4.266760 1.435435 2.792158 24 C 5.538479 4.939349 3.764797 2.453785 2.421012 25 C 4.155868 3.756632 2.486849 3.720101 1.399862 26 C 3.866644 6.243145 5.748596 10.258941 6.749647 27 C 4.882208 7.240927 6.555023 10.498479 7.364166 28 C 6.137877 8.534788 7.909056 11.834332 8.745683 29 C 6.585734 8.991420 8.551383 12.879859 9.539342 30 C 5.874189 8.214140 7.955374 12.694188 9.079979 31 C 4.527793 6.848322 6.598257 11.451447 7.747387 32 H 6.812209 8.021529 7.119242 8.896432 7.199210 33 H 5.697759 7.609080 7.193479 11.235130 8.049849 34 H 2.452977 4.195279 3.175514 7.072073 3.772358 35 H 2.120051 4.267314 4.329120 9.790048 5.699090 36 H 3.489706 1.079779 2.208781 6.611401 2.940068 37 H 4.822893 2.753573 2.729231 4.584742 2.161140 38 H 6.859516 5.077131 4.648614 2.675374 3.403673 39 H 6.179920 5.875685 4.633377 2.675753 3.403980 40 H 3.778658 4.023018 2.686506 4.593593 2.150938 41 H 4.904122 7.143515 6.283563 9.740560 6.905643 42 H 7.650922 10.059226 9.629224 13.898513 10.611241 43 H 6.517790 8.773218 8.654904 13.585943 9.854584 44 H 3.356313 5.095704 4.951279 9.788033 6.059538 45 H 2.579490 3.930921 3.509085 8.030043 4.423427 46 H 2.771825 4.805810 4.202420 8.590548 5.102891 47 H 2.697419 4.501023 4.416688 9.468462 5.611668 48 H 3.440362 5.716469 5.412504 10.249718 6.538508 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789243 2.426711 1.399139 0.000000 25 C 2.414398 2.789159 2.407563 1.386119 0.000000 26 C 8.005946 9.042524 8.998183 7.904888 6.702706 27 C 8.679007 9.581282 9.337814 8.132018 7.056842 28 C 10.062204 10.964584 10.698330 9.472388 8.421624 29 C 10.818406 11.820473 11.681089 10.510607 9.378343 30 C 10.293858 11.396470 11.419676 10.343296 9.121407 31 C 8.937367 10.064415 10.147803 9.122058 7.867764 32 H 7.957500 8.391163 8.115393 7.366490 6.878175 33 H 9.046986 10.005373 10.067749 9.183027 8.135561 34 H 5.091758 5.978416 5.818370 4.709293 3.526898 35 H 6.793388 8.061475 8.385717 7.534687 6.162441 36 H 2.942638 4.261984 5.272404 5.281509 4.281306 37 H 1.084398 2.133401 3.385690 3.873406 3.401983 38 H 2.146848 1.083862 2.157584 3.408487 3.872996 39 H 3.873217 3.408598 2.157021 1.083982 2.147636 40 H 3.395691 3.872711 3.390743 2.142439 1.083569 41 H 8.239169 9.026515 8.651111 7.392575 6.419239 42 H 11.896407 12.887328 12.719938 11.529810 10.419473 43 H 11.021465 12.176249 12.282810 11.252765 9.998136 44 H 6.996871 8.149223 8.469569 7.717652 6.493486 45 H 5.341756 6.429207 6.724744 6.024368 4.851626 46 H 6.461629 7.448779 7.319157 6.159498 4.928014 47 H 6.816991 7.974566 8.117461 7.144989 5.828617 48 H 7.844129 8.946270 8.938111 7.824727 6.542644 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785968 2.380731 1.390396 0.000000 31 C 1.394884 2.378965 2.720501 2.394069 1.384311 32 H 5.559790 5.492802 6.270270 7.037659 7.091093 33 H 3.049867 3.543683 3.918490 3.899945 3.446010 34 H 3.196770 3.609142 4.993482 5.876981 5.634934 35 H 2.758459 4.040157 4.998689 5.055745 4.099514 36 H 7.296797 8.316122 9.604950 10.031217 9.209460 37 H 8.304628 9.118401 10.487222 11.129047 10.480170 38 H 10.013856 10.597428 11.981611 12.807373 12.337650 39 H 8.131941 8.174635 9.461950 10.592970 10.567284 40 H 5.898282 6.137624 7.480671 8.486285 8.320366 41 H 2.146036 1.081634 2.145994 3.402901 3.867495 42 H 3.908191 3.404878 2.147696 1.083161 2.162225 43 H 3.410125 3.868862 3.377266 2.162205 1.083386 44 H 2.752677 3.992928 4.928493 4.987755 4.059066 45 H 3.461360 4.469143 5.690069 6.121660 5.430995 46 H 3.332353 3.678363 4.770580 5.476025 5.248204 47 H 4.010164 4.742977 5.666683 5.989884 5.425454 48 H 2.668744 3.205876 3.956629 4.270848 3.875513 31 32 33 34 35 31 C 0.000000 32 H 6.399845 0.000000 33 H 2.983880 4.162715 0.000000 34 H 4.434775 5.025386 4.939901 0.000000 35 H 2.823875 7.125625 4.717925 3.490892 0.000000 36 H 7.845987 8.835627 8.537899 5.235511 5.212389 37 H 9.101514 8.415253 9.218608 5.622240 6.806291 38 H 10.990955 9.137662 10.837106 6.999142 8.928249 39 H 9.422518 7.414356 9.463228 4.995924 8.072175 40 H 7.124739 6.525196 7.563372 2.752361 5.623852 41 H 3.367023 5.154755 4.126693 3.169556 4.522644 42 H 3.386797 7.796088 4.661943 6.930397 6.063028 43 H 2.135603 7.883636 3.961791 6.556506 4.572218 44 H 2.821685 5.161009 2.696180 3.633700 2.562611 45 H 4.113861 4.605380 3.796696 2.539879 3.070314 46 H 4.258885 7.389841 6.180187 2.647831 3.061400 47 H 4.432642 8.586489 6.758211 3.888996 2.512492 48 H 3.076692 7.833365 5.640782 3.742881 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726906 2.457380 0.000000 39 H 6.291869 4.957346 4.303478 0.000000 40 H 4.747488 4.298106 4.956556 2.472104 0.000000 41 H 8.219252 8.790067 10.064971 7.332704 5.455320 42 H 11.095141 12.212117 13.878735 11.571405 9.507710 43 H 9.719492 11.124082 13.085664 11.529145 9.238614 44 H 5.985800 7.000249 8.945426 8.242346 6.075945 45 H 4.836441 5.447445 7.241222 6.598916 4.561332 46 H 5.816668 6.899120 8.475719 6.380748 4.040670 47 H 5.392989 7.007403 8.908385 7.556002 5.157809 48 H 6.714284 8.125841 9.936771 8.085759 5.700219 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950474 2.518486 0.000000 44 H 4.475737 5.984706 4.538855 0.000000 45 H 4.538500 7.176827 6.087554 1.771951 0.000000 46 H 3.517988 6.435894 6.082638 4.762053 4.411334 47 H 4.911858 6.909328 6.005880 4.906850 4.853035 48 H 3.563911 5.172074 4.573698 4.424098 4.756277 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319084 0.0729726 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4737956376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4313394339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000328 -0.000041 0.000001 Rot= 1.000000 0.000000 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3520 3341. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2210 1157. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 0.000000983 0.000001658 2 9 -0.000000198 0.000002429 0.000001570 3 9 -0.000002065 -0.000000850 -0.000000727 4 8 -0.000001145 -0.000000220 0.000001037 5 7 0.000002488 -0.000001045 0.000001274 6 7 0.000004523 -0.000002433 0.000000880 7 7 0.000000739 -0.000003527 -0.000002118 8 7 -0.000001045 0.000000158 -0.000002132 9 7 0.000000277 -0.000003555 -0.000001063 10 6 0.000000790 -0.000001280 0.000000737 11 6 0.000003538 0.000004562 -0.000001929 12 6 -0.000000031 -0.000001677 0.000000563 13 6 -0.000001111 -0.000001889 0.000000936 14 6 -0.000000916 0.000003141 0.000001748 15 6 -0.000000881 0.000001350 0.000000875 16 6 0.000001712 0.000001347 -0.000001827 17 6 0.000000973 0.000001443 0.000001041 18 6 -0.000001291 0.000001170 0.000002822 19 6 0.000000159 -0.000002184 -0.000002089 20 6 -0.000000777 -0.000000979 -0.000001015 21 6 -0.000000084 -0.000000378 0.000000097 22 6 0.000000666 -0.000001162 0.000000788 23 6 -0.000001072 -0.000002176 0.000002640 24 6 0.000000334 -0.000002205 -0.000004842 25 6 -0.000000067 -0.000000243 -0.000001916 26 6 -0.000001062 0.000001548 -0.000000286 27 6 -0.000001699 0.000000223 0.000000339 28 6 -0.000000256 0.000000723 -0.000000708 29 6 -0.000001459 0.000001350 0.000001352 30 6 -0.000000179 0.000001523 0.000000673 31 6 0.000002033 -0.000000093 -0.000000267 32 1 0.000002245 -0.000002548 -0.000000649 33 1 0.000001153 -0.000000280 0.000000182 34 1 -0.000000600 0.000000618 -0.000001321 35 1 0.000000248 0.000001531 0.000000832 36 1 0.000000362 0.000001696 0.000000892 37 1 0.000001118 0.000000033 0.000000082 38 1 0.000001019 -0.000000678 -0.000001028 39 1 -0.000001095 -0.000002233 -0.000001602 40 1 -0.000001041 -0.000000732 -0.000000470 41 1 -0.000000950 -0.000000647 -0.000000796 42 1 -0.000000994 0.000000589 0.000000354 43 1 -0.000000097 0.000001459 0.000001083 44 1 0.000001088 0.000001299 0.000000869 45 1 0.000000962 0.000000244 -0.000000222 46 1 -0.000002293 0.000000230 -0.000000319 47 1 -0.000002209 0.000001803 0.000000662 48 1 -0.000002068 0.000001563 0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004842 RMS 0.000001521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004279 RMS 0.000000626 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 DE= -2.27D-09 DEPred=-2.57D-09 R= 8.85D-01 Trust test= 8.85D-01 RLast= 7.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00122 0.00294 0.00318 0.00413 0.00603 Eigenvalues --- 0.00763 0.00830 0.00909 0.01254 0.01392 Eigenvalues --- 0.01501 0.01667 0.01888 0.01898 0.01922 Eigenvalues --- 0.02004 0.02058 0.02118 0.02143 0.02191 Eigenvalues --- 0.02220 0.02246 0.02251 0.02316 0.02337 Eigenvalues --- 0.02349 0.02557 0.02608 0.02679 0.02735 Eigenvalues --- 0.02800 0.03237 0.03510 0.04161 0.04579 Eigenvalues --- 0.04970 0.05023 0.05229 0.05344 0.05445 Eigenvalues --- 0.05578 0.05664 0.06208 0.06606 0.06681 Eigenvalues --- 0.07849 0.08119 0.08350 0.08819 0.11354 Eigenvalues --- 0.12072 0.13023 0.13674 0.14002 0.14209 Eigenvalues --- 0.14641 0.14720 0.14910 0.15480 0.15588 Eigenvalues --- 0.15686 0.15730 0.15896 0.16213 0.16770 Eigenvalues --- 0.16868 0.17233 0.18515 0.19484 0.19807 Eigenvalues --- 0.20658 0.21136 0.21481 0.22040 0.22246 Eigenvalues --- 0.22681 0.23046 0.23410 0.23607 0.23905 Eigenvalues --- 0.24506 0.24888 0.25309 0.26018 0.27311 Eigenvalues --- 0.27795 0.28926 0.29668 0.30321 0.30977 Eigenvalues --- 0.31135 0.32781 0.33203 0.33944 0.34284 Eigenvalues --- 0.34518 0.34699 0.34788 0.34810 0.35183 Eigenvalues --- 0.35274 0.35372 0.35487 0.35595 0.35666 Eigenvalues --- 0.35703 0.35910 0.36040 0.36528 0.36585 Eigenvalues --- 0.37171 0.37349 0.38472 0.39970 0.40391 Eigenvalues --- 0.42217 0.42825 0.43172 0.43335 0.43802 Eigenvalues --- 0.44728 0.45517 0.46155 0.46641 0.47311 Eigenvalues --- 0.47766 0.48330 0.49198 0.49646 0.50355 Eigenvalues --- 0.50946 0.51738 0.52758 0.54192 0.60198 Eigenvalues --- 0.61069 0.64912 1.26421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 177 176 175 174 173 RFO step: Lambda=-1.91350868D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04943 0.01943 0.89390 0.03399 0.00326 Iteration 1 RMS(Cart)= 0.00003825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54011 0.00000 0.00001 0.00000 0.00001 2.54012 R9 2.73569 0.00000 0.00001 0.00000 0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49732 0.00000 0.00000 0.00000 -0.00001 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60715 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 -0.00001 0.00000 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00001 0.00000 0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 -0.00001 2.14437 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 -0.00001 0.00000 0.00000 1.90810 A26 1.92753 0.00000 0.00001 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00001 0.00000 0.00001 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15191 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 -0.00001 0.00000 -0.00001 3.14150 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00025 0.00000 0.00001 0.00000 0.00001 0.00026 D2 3.12759 0.00000 0.00002 0.00000 0.00002 3.12761 D3 0.00807 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26449 0.00000 -0.00002 0.00000 -0.00001 1.26448 D6 -0.84894 0.00000 -0.00002 0.00001 -0.00001 -0.84895 D7 -2.94997 0.00000 -0.00003 0.00001 -0.00002 -2.94999 D8 0.00507 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00609 0.00000 0.00001 0.00000 0.00001 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08133 0.00000 0.00001 0.00000 0.00001 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58258 0.00000 -0.00001 0.00000 -0.00001 -1.58259 D15 2.55898 0.00000 -0.00001 0.00000 -0.00001 2.55897 D16 0.51528 0.00000 -0.00001 0.00000 -0.00001 0.51527 D17 1.48603 0.00000 -0.00002 0.00000 -0.00001 1.48601 D18 -0.65560 0.00000 -0.00002 0.00000 -0.00002 -0.65561 D19 -2.69930 0.00000 -0.00001 0.00000 -0.00001 -2.69931 D20 -0.00261 0.00000 -0.00001 0.00000 -0.00001 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00087 0.00000 0.00001 0.00000 0.00002 -0.00085 D23 -3.13535 0.00000 0.00001 0.00000 0.00001 -3.13534 D24 0.00413 0.00000 -0.00001 0.00000 -0.00001 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00852 0.00000 -0.00001 0.00000 -0.00001 -0.00852 D27 -3.13581 0.00000 -0.00002 0.00000 -0.00002 -3.13583 D28 0.01515 0.00000 0.00001 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95275 0.00000 -0.00003 0.00000 -0.00002 0.95273 D31 3.07488 0.00000 -0.00003 0.00000 -0.00002 3.07486 D32 -1.09200 0.00000 -0.00002 0.00000 -0.00002 -1.09202 D33 3.07684 0.00000 -0.00003 0.00000 -0.00002 3.07682 D34 -1.08422 0.00000 -0.00003 0.00000 -0.00002 -1.08424 D35 1.03209 0.00000 -0.00002 0.00000 -0.00002 1.03207 D36 -1.11120 0.00000 -0.00003 0.00001 -0.00002 -1.11122 D37 1.01094 0.00000 -0.00003 0.00000 -0.00002 1.01091 D38 3.12724 0.00000 -0.00002 0.00000 -0.00002 3.12722 D39 -1.04234 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13061 0.00000 0.00001 0.00000 0.00001 -3.13060 D42 3.12829 0.00000 0.00001 0.00000 0.00001 3.12829 D43 -1.02311 0.00000 0.00001 0.00000 0.00001 -1.02310 D44 1.04002 0.00000 0.00001 0.00000 0.00001 1.04003 D45 1.02371 0.00000 0.00001 0.00000 0.00001 1.02372 D46 -3.12768 0.00000 0.00001 0.00000 0.00001 -3.12767 D47 -1.06456 0.00000 0.00001 0.00000 0.00001 -1.06454 D48 -0.02878 0.00000 -0.00001 0.00000 -0.00001 -0.02878 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04347 0.00000 -0.00002 0.00001 -0.00001 2.04346 D51 -1.06624 0.00000 -0.00001 0.00000 -0.00001 -1.06625 D52 -2.13102 0.00000 -0.00002 0.00001 -0.00001 -2.13103 D53 1.04245 0.00000 -0.00001 0.00000 -0.00001 1.04244 D54 1.00703 0.00000 0.00002 0.00001 0.00003 1.00706 D55 3.10350 0.00000 0.00002 0.00001 0.00003 3.10353 D56 -1.08918 0.00000 0.00002 0.00001 0.00002 -1.08916 D57 -1.13156 0.00000 0.00002 0.00001 0.00003 -1.13153 D58 0.96490 0.00000 0.00003 0.00001 0.00003 0.96494 D59 3.05541 0.00000 0.00002 0.00001 0.00003 3.05544 D60 3.08500 0.00000 0.00002 0.00001 0.00003 3.08503 D61 -1.10172 0.00000 0.00002 0.00001 0.00003 -1.10169 D62 0.98879 0.00000 0.00002 0.00001 0.00002 0.98881 D63 2.36969 0.00000 0.00000 -0.00001 -0.00001 2.36968 D64 -0.78751 0.00000 0.00001 -0.00001 0.00001 -0.78750 D65 -1.76456 0.00000 0.00000 -0.00001 -0.00001 -1.76456 D66 1.36143 0.00000 0.00002 -0.00001 0.00001 1.36144 D67 0.30966 0.00000 0.00000 -0.00001 -0.00001 0.30965 D68 -2.84754 0.00000 0.00001 -0.00001 0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00001 0.00000 0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02645 0.00000 0.00000 0.00000 0.00001 -0.02644 D73 2.83197 0.00000 0.00000 0.00000 0.00000 2.83197 D74 -0.30742 0.00000 0.00001 0.00000 0.00001 -0.30741 D75 -0.32081 0.00000 0.00000 0.00000 0.00000 -0.32082 D76 2.82299 0.00000 0.00001 0.00000 0.00001 2.82299 D77 3.13259 0.00000 0.00001 0.00000 0.00001 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 -0.00001 0.00000 -0.00001 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00752 0.00000 0.00001 0.00000 0.00001 0.00753 D84 -3.14059 0.00000 0.00001 0.00000 0.00001 -3.14058 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01591 0.00000 -0.00001 0.00000 -0.00001 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00001 3.13797 D90 0.00039 0.00000 0.00001 0.00000 0.00001 0.00040 D91 0.00601 0.00000 0.00001 0.00000 0.00001 0.00602 D92 -3.13157 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13506 0.00000 -0.00001 0.00000 -0.00001 -3.13507 D99 3.13841 0.00000 -0.00001 0.00000 -0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10967 0.00000 0.00001 0.00000 0.00001 -3.10966 D102 0.02720 0.00000 0.00001 0.00000 0.00001 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02213 0.00000 0.00000 0.00000 0.00000 -0.02213 D106 3.10873 0.00000 -0.00001 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13916 0.00000 0.00001 0.00000 0.00001 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00233 0.00000 0.00001 0.00000 0.00001 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14041 0.00000 -0.00001 0.00000 -0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00001 0.00000 0.00001 3.14022 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14035 0.00000 -0.00001 0.00000 -0.00001 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.548882D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992903 7.927718 6.677283 2 9 0 -2.006953 10.812364 2.835639 3 9 0 2.412109 9.469328 -0.000048 4 8 0 1.072985 8.393435 4.471298 5 7 0 1.117231 11.169766 5.084405 6 7 0 2.151829 10.906629 5.914609 7 7 0 2.699519 12.551024 4.462272 8 7 0 -0.511396 7.358188 6.486240 9 7 0 3.789815 4.281825 11.978536 10 6 0 3.071503 11.759466 5.503012 11 6 0 1.463925 12.145439 4.227277 12 6 0 -0.104885 10.396165 5.145337 13 6 0 -0.064475 9.169036 4.193471 14 6 0 -1.365204 8.319479 4.372193 15 6 0 -1.373793 7.104282 3.433559 16 6 0 -1.499399 7.859334 5.800388 17 6 0 -2.209268 7.235662 8.040561 18 6 0 -0.890955 7.007092 7.765341 19 6 0 2.997858 4.744184 11.268392 20 6 0 0.109676 6.428944 8.681394 21 6 0 -0.108395 6.398412 10.064223 22 6 0 0.832829 5.843556 10.916351 23 6 0 2.017511 5.316118 10.389595 24 6 0 2.251272 5.348872 9.010505 25 6 0 1.300584 5.902555 8.167323 26 6 0 0.062500 9.652374 2.751389 27 6 0 1.188025 9.325410 1.997185 28 6 0 1.313321 9.799602 0.701608 29 6 0 0.353025 10.600190 0.105815 30 6 0 -0.775516 10.932537 0.846854 31 6 0 -0.899204 10.457738 2.141297 32 1 0 4.042618 11.816816 5.974029 33 1 0 0.794367 12.524852 3.468879 34 1 0 0.904586 7.946452 5.320448 35 1 0 -2.219791 8.957086 4.135878 36 1 0 -2.757787 7.022047 8.945778 37 1 0 -1.011565 6.825532 10.485850 38 1 0 0.658245 5.825392 11.985905 39 1 0 3.169979 4.940370 8.605391 40 1 0 1.475394 5.924223 7.098167 41 1 0 1.961317 8.705373 2.430206 42 1 0 0.485536 10.953700 -0.909424 43 1 0 -1.558827 11.555814 0.432517 44 1 0 -0.946234 11.045170 4.900750 45 1 0 -0.210247 10.061472 6.177647 46 1 0 -0.494641 6.482332 3.614687 47 1 0 -2.270420 6.502955 3.599960 48 1 0 -1.365061 7.426697 2.389988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904233 0.000000 3 F 8.727970 5.419684 0.000000 4 O 4.649162 4.244127 4.789961 0.000000 5 N 5.471868 3.865904 5.515420 2.843567 0.000000 6 N 5.993650 5.175366 6.092351 3.092441 1.352359 7 N 7.660607 5.274443 5.430630 4.464442 2.190561 8 N 2.553182 5.243559 7.421302 2.764415 4.375579 9 N 9.348855 12.642904 13.126108 8.980263 10.105220 10 C 7.268991 5.814000 5.996932 4.048293 2.083785 11 C 6.607194 3.969980 5.092239 3.780201 1.344173 12 C 4.096429 3.020893 5.802522 2.419221 1.447667 13 C 4.035577 2.884000 4.879471 1.404478 2.488596 14 C 2.848916 2.997885 5.891242 2.441322 3.846279 15 C 3.717701 3.808972 5.631710 2.953903 5.045657 16 C 1.733256 4.215179 7.178929 2.944300 4.279994 17 C 1.718008 6.318618 9.539275 4.985304 5.939833 18 C 2.539608 6.326730 8.790569 4.077957 5.343041 19 C 8.191605 11.531794 12.233063 7.951268 9.114086 20 C 3.986074 7.607059 9.482224 4.744692 6.035635 21 C 4.704309 8.679857 10.820028 6.054468 7.004753 22 C 6.078623 9.902086 11.610689 6.935291 7.903226 23 C 6.760618 10.171886 11.195960 6.737080 7.951147 24 C 6.292515 9.279612 9.909293 5.591255 7.112182 25 C 4.975494 7.966987 8.981275 4.462834 6.105859 26 C 5.265222 2.373881 3.622785 2.358833 2.976222 27 C 6.429387 3.622419 2.346919 2.646327 3.596886 28 C 7.599750 4.074800 1.344892 4.030586 4.596162 29 C 7.843566 3.614754 2.351570 4.944244 5.069002 30 C 6.923846 2.342252 3.608209 4.795893 4.647107 31 C 5.599977 1.354613 4.065354 3.685075 3.637977 32 H 8.069585 6.888812 6.622601 4.774563 3.125379 33 H 6.765420 3.343801 4.897628 4.260409 2.133172 34 H 4.126957 4.781713 5.735804 0.974273 3.238933 35 H 2.848866 2.275517 6.230792 3.357467 4.114775 36 H 2.453893 7.229388 10.618135 6.047850 6.865096 37 H 4.432347 8.683971 11.343070 6.555799 7.251190 38 H 6.777324 10.756418 12.649797 7.952117 8.740921 39 H 7.114982 9.724761 9.753943 5.780291 7.444226 40 H 4.914958 7.361373 7.989359 3.627587 5.630208 41 H 6.571659 4.511203 2.587078 2.247775 3.718936 42 H 8.877737 4.500886 2.596537 5.987672 6.030896 43 H 7.363202 2.555099 4.506536 5.765312 5.380555 44 H 4.130790 2.333240 6.146508 3.360562 2.075365 45 H 3.541994 3.867947 6.737306 2.709365 2.045896 46 H 4.208318 4.652222 5.517032 2.616018 5.170129 47 H 3.467254 4.384587 6.609501 3.938465 5.954737 48 H 4.613219 3.474676 4.914431 3.348209 5.237578 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473361 6.432104 0.000000 9 N 9.129196 11.227761 7.624286 0.000000 10 C 1.320055 1.359439 5.759788 9.917837 0.000000 11 C 2.203396 1.321520 5.650007 11.283980 2.088249 12 C 2.438260 3.602038 3.345530 9.962250 3.475049 13 C 3.300537 4.376043 2.955621 9.967327 4.273123 14 C 4.630541 5.868224 2.474321 10.036599 5.726834 15 C 5.748344 6.878744 3.182304 10.375246 6.761216 16 C 4.757155 6.436880 1.302955 8.885036 6.016030 17 C 6.083981 8.071766 2.305145 7.760270 7.402060 18 C 5.281111 7.384914 1.379649 6.862048 6.588192 19 C 8.206978 10.361421 6.482041 1.159860 9.080706 20 C 5.645808 7.873255 2.463316 5.387456 6.876700 21 C 6.530844 8.781848 3.726330 4.831208 7.723814 22 C 7.238224 9.493671 4.871029 3.508704 8.325496 23 C 7.162216 9.377747 5.079527 2.595296 8.155141 24 C 6.362635 8.529851 4.247540 3.509260 7.353300 25 C 5.553385 7.738641 2.868480 4.832016 6.673688 26 C 3.993045 4.275882 4.420606 11.308223 4.589702 27 C 4.333057 4.331957 5.187448 11.481917 4.665077 28 C 5.394811 4.861529 6.538506 12.796405 5.475925 29 C 6.088652 5.318882 7.208857 13.881454 6.153355 30 C 5.852535 5.269404 6.681947 13.747311 6.096161 31 C 4.873211 4.766506 5.351274 12.525976 5.363034 32 H 2.099299 2.151368 6.393807 9.638158 1.080838 33 H 3.231555 2.148748 6.124043 12.220248 3.147835 34 H 3.266693 5.016007 1.926170 8.129217 4.389526 35 H 5.106433 6.101027 3.316517 10.930723 6.141676 36 H 6.955738 8.969593 3.347923 7.718648 8.262954 37 H 6.896278 9.101478 4.065805 5.634874 8.114421 38 H 8.056698 10.295920 5.827850 3.491330 9.113998 39 H 6.623683 8.678065 4.887655 3.492275 7.492298 40 H 5.165534 7.236084 2.525479 5.645530 6.256369 41 H 4.125879 4.411719 4.937674 10.680907 4.472374 42 H 7.024683 6.025635 8.283563 14.883940 6.961021 43 H 6.651596 5.946669 7.440749 14.657061 6.869595 44 H 3.262683 3.968800 4.036917 10.875111 4.124943 45 H 2.522475 4.196083 2.737456 9.113458 3.756088 46 H 5.645161 6.910143 3.002203 9.651568 6.643139 47 H 6.656293 7.875469 3.486575 10.576408 7.732313 48 H 6.074652 6.861042 4.184821 11.331514 6.938798 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346061 1.553553 0.000000 14 C 4.760561 2.549270 1.563836 0.000000 15 C 5.839169 3.921327 2.560272 1.535516 0.000000 16 C 5.443038 2.968042 2.521212 1.506480 2.487520 17 C 7.220760 4.774884 4.810215 3.917145 4.683987 18 C 6.668281 4.355243 4.256210 3.668886 4.359692 19 C 10.329997 8.891777 8.888853 8.909355 9.277176 20 C 7.372345 5.318700 5.261168 4.931390 5.495137 21 C 8.340890 6.338570 6.491841 6.137530 6.787133 22 C 9.211716 7.410138 7.553878 7.333999 7.902580 23 C 9.215218 7.603530 7.587594 7.528084 7.942600 24 C 8.348205 6.779835 6.569639 6.589184 6.879309 25 C 7.384053 5.594664 5.322103 5.229814 5.568209 26 C 3.218325 2.512415 1.526217 2.538099 3.003509 27 C 3.605829 3.567772 2.533157 3.629261 3.682322 28 C 4.237450 4.702544 3.806448 4.778959 4.684964 29 C 4.539642 5.064394 4.351028 5.133803 5.126125 30 C 4.232433 4.383423 3.849073 4.427620 4.658811 31 C 3.575476 3.107892 2.562995 3.125092 3.625030 32 H 3.131900 4.461699 5.200897 6.636398 7.615738 33 H 1.080477 2.854904 3.538947 4.812991 5.838215 34 H 4.374857 2.655331 1.924543 2.488027 3.075811 35 H 4.872752 2.750052 2.166478 1.092111 2.154494 36 H 8.144706 5.732879 5.869234 4.953816 5.683903 37 H 8.578997 6.487878 6.781078 6.303470 7.067086 38 H 10.039343 8.262426 8.510247 8.263378 8.882981 39 H 8.601833 7.243093 6.914358 7.064434 7.216386 40 H 6.851691 5.129238 4.619228 4.608382 4.789547 41 H 3.912917 3.807873 2.725421 3.871171 3.833167 42 H 5.363132 6.108975 5.433882 6.185453 6.093983 43 H 4.887217 5.066498 4.698359 5.102196 5.371837 44 H 2.733683 1.090367 2.190347 2.807899 4.226826 45 H 3.309035 1.090314 2.180515 2.761907 4.198671 46 H 6.023457 4.220531 2.781800 2.169516 1.092033 47 H 6.795329 4.715381 3.510903 2.171525 1.092348 48 H 5.800459 4.242374 2.824858 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613661 5.702191 0.000000 20 C 3.596573 2.537511 1.474677 4.227596 0.000000 21 C 4.716935 3.034775 2.503547 3.719583 1.400250 22 C 5.972916 4.411630 3.775461 2.453549 2.420880 23 C 6.316441 5.202717 4.266764 1.435436 2.792161 24 C 5.538484 4.939350 3.764800 2.453791 2.421013 25 C 4.155872 3.756634 2.486852 3.720107 1.399863 26 C 3.866641 6.243137 5.748592 10.258947 6.749643 27 C 4.882211 7.240928 6.555027 10.498496 7.364170 28 C 6.137881 8.534790 7.909062 11.834350 8.745689 29 C 6.585736 8.991417 8.551385 12.879871 9.539343 30 C 5.874188 8.214131 7.955370 12.694193 9.079975 31 C 4.527790 6.848310 6.598250 11.451448 7.747380 32 H 6.812178 8.021446 7.119156 8.896288 7.199099 33 H 5.697751 7.609049 7.193440 11.235061 8.049796 34 H 2.452973 4.195273 3.175511 7.072083 3.772356 35 H 2.120051 4.267312 4.329120 9.790054 5.699090 36 H 3.489709 1.079779 2.208781 6.611403 2.940070 37 H 4.822892 2.753568 2.729227 4.584742 2.161139 38 H 6.859517 5.077128 4.648612 2.675374 3.403673 39 H 6.179926 5.875687 4.633380 2.675760 3.403981 40 H 3.778661 4.023022 2.686509 4.593601 2.150938 41 H 4.904127 7.143521 6.283572 9.740584 6.905654 42 H 7.650924 10.059224 9.629226 13.898527 10.611243 43 H 6.517786 8.773204 8.654896 13.585944 9.854576 44 H 3.356321 5.095686 4.951264 9.788011 6.059518 45 H 2.579468 3.930869 3.509042 8.030017 4.423388 46 H 2.771815 4.805810 4.202424 8.590571 5.102899 47 H 2.697428 4.501059 4.416727 9.468521 5.611712 48 H 3.440356 5.716481 5.412510 10.249732 6.538513 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426713 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005935 9.042516 8.998187 7.904896 6.702711 27 C 8.679004 9.581283 9.337827 8.132036 7.056855 28 C 10.062202 10.964585 10.698345 9.472408 8.421641 29 C 10.818398 11.820468 11.681098 10.510623 9.378355 30 C 10.293844 11.396458 11.419679 10.343306 9.121413 31 C 8.937352 10.064401 10.147802 9.122063 7.867766 32 H 7.957367 8.391014 8.115254 7.366370 6.878064 33 H 9.046923 10.005300 10.067683 9.182968 8.135506 34 H 5.091754 5.978415 5.818377 4.709301 3.526900 35 H 6.793384 8.061474 8.385722 7.534693 6.162446 36 H 2.942638 4.261986 5.272406 5.281512 4.281311 37 H 1.084397 2.133401 3.385690 3.873405 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390748 2.142441 1.083569 41 H 8.239173 9.026523 8.651131 7.392598 6.419257 42 H 11.896399 12.887324 12.719948 11.529827 10.419486 43 H 11.021447 12.176234 12.282808 11.252771 9.998139 44 H 6.996841 8.149191 8.469548 7.717639 6.493472 45 H 5.341708 6.429162 6.724714 6.024347 4.851598 46 H 6.461636 7.448792 7.319176 6.159515 4.928029 47 H 6.817036 7.974618 8.117516 7.145041 5.828667 48 H 7.844135 8.946280 8.938123 7.824735 6.542650 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559816 5.492822 6.270298 7.037699 7.091141 33 H 3.049845 3.543625 3.918430 3.899911 3.446014 34 H 3.196770 3.609147 4.993487 5.876984 5.634935 35 H 2.758457 4.040159 4.998692 5.055747 4.099515 36 H 7.296786 8.316120 9.604950 10.031211 9.209446 37 H 8.304609 9.118389 10.487210 11.129028 10.480146 38 H 10.013839 10.597420 11.981603 12.807357 12.337628 39 H 8.131958 8.174662 9.461981 10.592997 10.567303 40 H 5.898293 6.137644 7.480695 8.486305 8.320380 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752667 3.992910 4.928471 4.987733 4.059052 45 H 3.461358 4.469141 5.690065 6.121653 5.430989 46 H 3.332394 3.678419 4.770643 5.476082 5.248249 47 H 4.010165 4.742993 5.666703 5.989896 5.425452 48 H 2.668741 3.205879 3.956645 4.270869 3.875532 31 32 33 34 35 31 C 0.000000 32 H 6.399885 0.000000 33 H 2.983893 4.162719 0.000000 34 H 4.434773 5.025348 4.939859 0.000000 35 H 2.823873 7.125631 4.717944 3.490890 0.000000 36 H 7.845971 8.835531 8.537862 5.235505 5.212384 37 H 9.101489 8.415118 9.218543 5.622230 6.806282 38 H 10.990931 9.137493 10.837021 6.999135 8.928242 39 H 9.422532 7.414248 9.463174 4.995937 8.072185 40 H 7.124748 6.525104 7.563322 2.752366 5.623860 41 H 3.367021 5.154762 4.126625 3.169564 4.522647 42 H 3.386795 7.796135 4.661913 6.930400 6.063030 43 H 2.135603 7.883695 3.961823 6.556505 4.572215 44 H 2.821678 5.161009 2.696184 3.633694 2.562630 45 H 4.113856 4.605383 3.796698 2.539872 3.070303 46 H 4.258920 7.389853 6.180198 2.647849 3.061403 47 H 4.432634 8.586488 6.758207 3.889014 2.512475 48 H 3.076700 7.833358 5.640774 3.742865 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726905 2.457379 0.000000 39 H 6.291872 4.957346 4.303481 0.000000 40 H 4.747494 4.298106 4.956559 2.472106 0.000000 41 H 8.219258 8.790064 10.064972 7.332736 5.455344 42 H 11.095135 12.212098 13.878720 11.571433 9.507732 43 H 9.719473 11.124053 13.085637 11.529162 9.238626 44 H 5.985774 7.000211 8.945382 8.242340 6.075938 45 H 4.836384 5.447387 7.241167 6.598905 4.561312 46 H 5.816670 6.899121 8.475730 6.380769 4.040688 47 H 5.393028 7.007443 8.908437 7.556054 5.157859 48 H 6.714299 8.125844 9.936778 8.085768 5.700225 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475722 5.984685 4.538847 0.000000 45 H 4.538503 7.176821 6.087549 1.771950 0.000000 46 H 3.518044 6.435950 6.082673 4.762077 4.411336 47 H 4.911880 6.909339 6.005868 4.906857 4.853023 48 H 3.563905 5.172096 4.573713 4.424104 4.756260 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319094 0.0729729 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4755055061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4330492835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000041 0.000001 -0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3672 3572. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3665 3515. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000336 0.000001973 0.000001237 2 9 0.000000459 0.000001828 0.000001303 3 9 -0.000001466 -0.000000601 -0.000000797 4 8 -0.000000167 0.000000040 -0.000000914 5 7 0.000001495 -0.000000264 0.000000082 6 7 0.000001565 -0.000001130 -0.000000563 7 7 0.000002078 -0.000001016 -0.000000122 8 7 -0.000000743 0.000000111 0.000000451 9 7 -0.000000158 -0.000003079 -0.000002084 10 6 0.000002429 -0.000001995 -0.000000729 11 6 0.000001441 -0.000001005 -0.000000086 12 6 0.000001544 0.000000507 0.000000428 13 6 -0.000000551 0.000000263 0.000000439 14 6 -0.000000278 0.000001420 0.000000303 15 6 -0.000001804 0.000001149 0.000000469 16 6 0.000000061 0.000001141 0.000001093 17 6 0.000000485 0.000001264 0.000000632 18 6 0.000000215 0.000000642 0.000000036 19 6 0.000000139 -0.000002536 -0.000001398 20 6 -0.000000124 -0.000000397 -0.000000143 21 6 0.000000549 -0.000000273 -0.000000295 22 6 0.000000244 -0.000000970 -0.000000509 23 6 -0.000000109 -0.000001947 -0.000000933 24 6 -0.000000647 -0.000001590 -0.000001708 25 6 -0.000000526 -0.000000970 -0.000000731 26 6 -0.000000422 0.000000622 0.000000188 27 6 -0.000000942 -0.000000032 -0.000000124 28 6 -0.000001245 0.000000197 -0.000000123 29 6 -0.000000839 0.000000730 0.000000328 30 6 -0.000000254 0.000001294 0.000000741 31 6 0.000000021 0.000001183 0.000000870 32 1 0.000002289 -0.000002415 -0.000000953 33 1 0.000001836 -0.000000019 0.000000388 34 1 -0.000000553 -0.000000593 0.000000212 35 1 -0.000000247 0.000001876 0.000001042 36 1 0.000000436 0.000001395 0.000001036 37 1 0.000000890 0.000000120 0.000000310 38 1 0.000000870 -0.000001135 -0.000000470 39 1 -0.000000964 -0.000002250 -0.000001610 40 1 -0.000000965 -0.000000953 -0.000000709 41 1 -0.000001074 -0.000000622 -0.000000597 42 1 -0.000000949 0.000000807 0.000000282 43 1 -0.000000127 0.000001914 0.000001214 44 1 0.000001307 0.000000892 0.000000852 45 1 0.000001123 0.000000273 0.000000426 46 1 -0.000002072 0.000000855 -0.000000012 47 1 -0.000001995 0.000001837 0.000000734 48 1 -0.000001919 0.000001459 0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003079 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 0.000000592 RMS 0.000000101 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 DE= -3.03D-10 DEPred=-2.55D-10 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00048 0.00208 0.00289 0.00399 0.00470 Eigenvalues --- 0.00716 0.00766 0.00865 0.00977 0.01419 Eigenvalues --- 0.01439 0.01710 0.01877 0.01896 0.01975 Eigenvalues --- 0.01997 0.02031 0.02074 0.02126 0.02153 Eigenvalues --- 0.02217 0.02225 0.02237 0.02317 0.02347 Eigenvalues --- 0.02483 0.02535 0.02626 0.02675 0.02785 Eigenvalues --- 0.03115 0.03470 0.03878 0.04321 0.04629 Eigenvalues --- 0.04984 0.05205 0.05322 0.05459 0.05562 Eigenvalues --- 0.05659 0.05851 0.06460 0.06855 0.06925 Eigenvalues --- 0.07816 0.08302 0.08953 0.09602 0.11310 Eigenvalues --- 0.11683 0.12037 0.13458 0.14025 0.14310 Eigenvalues --- 0.14465 0.14528 0.14737 0.15482 0.15687 Eigenvalues --- 0.15789 0.15791 0.15918 0.16197 0.16371 Eigenvalues --- 0.17339 0.18101 0.18713 0.19276 0.19550 Eigenvalues --- 0.19753 0.20768 0.21567 0.21809 0.22165 Eigenvalues --- 0.22560 0.22975 0.23198 0.23606 0.23767 Eigenvalues --- 0.24215 0.24793 0.25916 0.27073 0.27452 Eigenvalues --- 0.27999 0.28672 0.29853 0.29991 0.30409 Eigenvalues --- 0.31717 0.32349 0.33848 0.33990 0.34140 Eigenvalues --- 0.34307 0.34512 0.34809 0.34848 0.35150 Eigenvalues --- 0.35231 0.35426 0.35493 0.35558 0.35622 Eigenvalues --- 0.35850 0.35959 0.36056 0.36360 0.36504 Eigenvalues --- 0.37167 0.37987 0.38204 0.39122 0.39921 Eigenvalues --- 0.42740 0.42940 0.43386 0.43670 0.44248 Eigenvalues --- 0.44787 0.45403 0.46371 0.47023 0.47159 Eigenvalues --- 0.48176 0.48573 0.49059 0.49746 0.50485 Eigenvalues --- 0.52068 0.52366 0.53527 0.54590 0.61300 Eigenvalues --- 0.61411 0.65054 1.26200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 178 177 176 175 174 RFO step: Lambda=-5.91481669D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.22791 0.03748 0.01537 0.70799 0.01125 Iteration 1 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08668 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06780 D14 -1.58259 0.00000 0.00000 0.00000 0.00000 -1.58259 D15 2.55897 0.00000 0.00000 0.00000 0.00000 2.55897 D16 0.51527 0.00000 0.00000 0.00000 0.00000 0.51527 D17 1.48601 0.00000 0.00000 0.00000 0.00000 1.48601 D18 -0.65561 0.00000 0.00000 0.00000 0.00000 -0.65561 D19 -2.69931 0.00000 0.00000 0.00000 0.00000 -2.69931 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95273 0.00000 0.00000 0.00000 -0.00001 0.95272 D31 3.07486 0.00000 0.00000 0.00000 0.00000 3.07485 D32 -1.09202 0.00000 0.00000 0.00000 0.00000 -1.09202 D33 3.07682 0.00000 0.00000 0.00000 -0.00001 3.07681 D34 -1.08424 0.00000 0.00000 0.00000 0.00000 -1.08424 D35 1.03207 0.00000 0.00000 0.00000 0.00000 1.03207 D36 -1.11122 0.00000 -0.00001 0.00000 -0.00001 -1.11122 D37 1.01091 0.00000 0.00000 0.00000 -0.00001 1.01091 D38 3.12722 0.00000 0.00000 0.00000 -0.00001 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02372 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04346 0.00000 -0.00001 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13103 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 -0.00001 0.00000 -0.00001 1.00705 D55 3.10353 0.00000 -0.00001 0.00000 -0.00001 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 -0.00001 -1.08916 D57 -1.13153 0.00000 -0.00001 0.00000 -0.00001 -1.13154 D58 0.96494 0.00000 -0.00001 0.00000 -0.00001 0.96493 D59 3.05544 0.00000 -0.00001 0.00000 -0.00001 3.05543 D60 3.08503 0.00000 -0.00001 0.00000 -0.00001 3.08502 D61 -1.10169 0.00000 -0.00001 0.00000 -0.00001 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36968 0.00000 0.00001 0.00000 0.00000 2.36968 D64 -0.78750 0.00000 0.00000 0.00000 0.00000 -0.78750 D65 -1.76456 0.00000 0.00001 0.00000 0.00000 -1.76456 D66 1.36144 0.00000 0.00001 0.00000 0.00000 1.36144 D67 0.30965 0.00000 0.00001 0.00000 0.00000 0.30965 D68 -2.84753 0.00000 0.00001 0.00000 0.00000 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 0.00000 0.00001 0.00001 2.83197 D74 -0.30741 0.00000 0.00000 0.00001 0.00001 -0.30740 D75 -0.32082 0.00000 0.00000 0.00000 0.00000 -0.32081 D76 2.82299 0.00000 0.00000 0.00000 0.00000 2.82300 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02213 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.035744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927714 6.677281 2 9 0 -2.006956 10.812362 2.835641 3 9 0 2.412108 9.469340 -0.000048 4 8 0 1.072985 8.393433 4.471293 5 7 0 1.117235 11.169760 5.084401 6 7 0 2.151832 10.906619 5.914605 7 7 0 2.699526 12.551016 4.462272 8 7 0 -0.511397 7.358188 6.486240 9 7 0 3.789815 4.281832 11.978540 10 6 0 3.071509 11.759455 5.503010 11 6 0 1.463932 12.145432 4.227275 12 6 0 -0.104883 10.396163 5.145333 13 6 0 -0.064476 9.169033 4.193469 14 6 0 -1.365205 8.319477 4.372192 15 6 0 -1.373797 7.104278 3.433560 16 6 0 -1.499400 7.859333 5.800388 17 6 0 -2.209268 7.235660 8.040559 18 6 0 -0.890955 7.007092 7.765341 19 6 0 2.997857 4.744190 11.268397 20 6 0 0.109676 6.428945 8.681395 21 6 0 -0.108399 6.398408 10.064222 22 6 0 0.832824 5.843554 10.916352 23 6 0 2.017510 5.316122 10.389598 24 6 0 2.251275 5.348881 9.010510 25 6 0 1.300589 5.902564 8.167326 26 6 0 0.062497 9.652373 2.751387 27 6 0 1.188023 9.325413 1.997183 28 6 0 1.313319 9.799610 0.701608 29 6 0 0.353022 10.600199 0.105817 30 6 0 -0.775519 10.932542 0.846857 31 6 0 -0.899207 10.457739 2.141298 32 1 0 4.042623 11.816802 5.974029 33 1 0 0.794377 12.524848 3.468875 34 1 0 0.904586 7.946452 5.320445 35 1 0 -2.219792 8.957085 4.135878 36 1 0 -2.757786 7.022042 8.945776 37 1 0 -1.011573 6.825522 10.485848 38 1 0 0.658236 5.825386 11.985906 39 1 0 3.169987 4.940386 8.605397 40 1 0 1.475403 5.924237 7.098171 41 1 0 1.961315 8.705376 2.430203 42 1 0 0.485534 10.953712 -0.909420 43 1 0 -1.558830 11.555820 0.432523 44 1 0 -0.946230 11.045171 4.900744 45 1 0 -0.210249 10.061473 6.177644 46 1 0 -0.494642 6.482332 3.614684 47 1 0 -2.270421 6.502949 3.599966 48 1 0 -1.365071 7.426691 2.389988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904232 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649165 4.244127 4.789961 0.000000 5 N 5.471872 3.865906 5.515410 2.843563 0.000000 6 N 5.993653 5.175367 6.092343 3.092437 1.352358 7 N 7.660611 5.274450 5.430620 4.464439 2.190561 8 N 2.553183 5.243557 7.421306 2.764418 4.375577 9 N 9.348855 12.642903 13.126116 8.980267 10.105216 10 C 7.268994 5.814005 5.996923 4.048289 2.083785 11 C 6.607199 3.969985 5.092226 3.780197 1.344173 12 C 4.096435 3.020891 5.802516 2.419221 1.447666 13 C 4.035579 2.884000 4.879471 1.404478 2.488596 14 C 2.848917 2.997883 5.891244 2.441323 3.846279 15 C 3.717699 3.808974 5.631719 2.953904 5.045657 16 C 1.733256 4.215177 7.178933 2.944302 4.279994 17 C 1.718008 6.318615 9.539277 4.985306 5.939835 18 C 2.539609 6.326727 8.790572 4.077959 5.343040 19 C 8.191606 11.531793 12.233070 7.951272 9.114082 20 C 3.986074 7.607056 9.482228 4.744695 6.035633 21 C 4.704309 8.679855 10.820033 6.054473 7.004755 22 C 6.078622 9.902085 11.610696 6.935297 7.903228 23 C 6.760619 10.171885 11.195967 6.737084 7.951144 24 C 6.292516 9.279609 9.909299 5.591256 7.112173 25 C 4.975495 7.966984 8.981279 4.462834 6.105849 26 C 5.265223 2.373880 3.622785 2.358833 2.976221 27 C 6.429389 3.622419 2.346920 2.646326 3.596880 28 C 7.599752 4.074799 1.344893 4.030586 4.596154 29 C 7.843567 3.614754 2.351570 4.944244 5.068996 30 C 6.923846 2.342252 3.608209 4.795892 4.647104 31 C 5.599977 1.354613 4.065354 3.685075 3.637976 32 H 8.069587 6.888816 6.622594 4.774560 3.125379 33 H 6.765428 3.343809 4.897612 4.260405 2.133172 34 H 4.126960 4.781712 5.735805 0.974274 3.238928 35 H 2.848867 2.275515 6.230793 3.357467 4.114776 36 H 2.453893 7.229386 10.618138 6.047852 6.865098 37 H 4.432345 8.683970 11.343076 6.555806 7.251197 38 H 6.777323 10.756417 12.649805 7.952124 8.740925 39 H 7.114984 9.724758 9.753948 5.780291 7.444213 40 H 4.914961 7.361369 7.989361 3.627583 5.630192 41 H 6.571661 4.511202 2.587079 2.247774 3.718928 42 H 8.877739 4.500886 2.596537 5.987671 6.030889 43 H 7.363202 2.555098 4.506536 5.765311 5.380552 44 H 4.130800 2.333236 6.146498 3.360561 2.075365 45 H 3.541997 3.867942 6.737304 2.709369 2.045897 46 H 4.208319 4.652221 5.517038 2.616016 5.170125 47 H 3.467248 4.384592 6.609513 3.938464 5.954737 48 H 4.613215 3.474678 4.914445 3.348214 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473356 6.432102 0.000000 9 N 9.129190 11.227752 7.624287 0.000000 10 C 1.320055 1.359439 5.759783 9.917828 0.000000 11 C 2.203395 1.321520 5.650005 11.283974 2.088249 12 C 2.438259 3.602038 3.345531 9.962251 3.475048 13 C 3.300536 4.376045 2.955621 9.967328 4.273124 14 C 4.630539 5.868225 2.474321 10.036600 5.726833 15 C 5.748342 6.878747 3.182304 10.375248 6.761215 16 C 4.757152 6.436880 1.302954 8.885037 6.016028 17 C 6.083980 8.071766 2.305144 7.760270 7.402059 18 C 5.281107 7.384911 1.379649 6.862048 6.588188 19 C 8.206971 10.361413 6.482042 1.159860 9.080697 20 C 5.645803 7.873250 2.463316 5.387457 6.876694 21 C 6.530845 8.781849 3.726331 4.831209 7.723813 22 C 7.238224 9.493670 4.871031 3.508705 8.325495 23 C 7.162211 9.377741 5.079528 2.595295 8.155133 24 C 6.362622 8.529838 4.247541 3.509260 7.353284 25 C 5.553371 7.738628 2.868481 4.832016 6.673673 26 C 3.993045 4.275884 4.420606 11.308226 4.589703 27 C 4.333052 4.331953 5.187450 11.481922 4.665073 28 C 5.394805 4.861522 6.538509 12.796410 5.475919 29 C 6.088648 5.318878 7.208859 13.881458 6.153352 30 C 5.852532 5.269405 6.681947 13.747313 6.096161 31 C 4.873211 4.766510 5.351274 12.525977 5.363036 32 H 2.099299 2.151369 6.393801 9.638145 1.080838 33 H 3.231555 2.148748 6.124044 12.220244 3.147834 34 H 3.266686 5.016002 1.926172 8.129220 4.389519 35 H 5.106432 6.101030 3.316517 10.930724 6.141677 36 H 6.955738 8.969594 3.347922 7.718646 8.262953 37 H 6.896284 9.101483 4.065805 5.634875 8.114427 38 H 8.056702 10.295923 5.827851 3.491332 9.114000 39 H 6.623665 8.678047 4.887656 3.492274 7.492276 40 H 5.165512 7.236065 2.525479 5.645529 6.256346 41 H 4.125873 4.411712 4.937677 10.680913 4.472368 42 H 7.024678 6.025630 8.283565 14.883944 6.961016 43 H 6.651595 5.946671 7.440748 14.657061 6.869596 44 H 3.262683 3.968799 4.036920 10.875113 4.124942 45 H 2.522476 4.196083 2.737458 9.113461 3.756089 46 H 5.645155 6.910140 3.002205 9.651573 6.643134 47 H 6.656290 7.875472 3.486571 10.576404 7.732312 48 H 6.074655 6.861051 4.184822 11.331519 6.938803 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346061 1.553553 0.000000 14 C 4.760561 2.549271 1.563835 0.000000 15 C 5.839171 3.921328 2.560272 1.535517 0.000000 16 C 5.443039 2.968043 2.521212 1.506481 2.487520 17 C 7.220762 4.774887 4.810215 3.917145 4.683985 18 C 6.668279 4.355244 4.256210 3.668886 4.359691 19 C 10.329991 8.891777 8.888854 8.909357 9.277179 20 C 7.372341 5.318701 5.261168 4.931391 5.495137 21 C 8.340891 6.338574 6.491844 6.137530 6.787132 22 C 9.211717 7.410142 7.553881 7.334000 7.902580 23 C 9.215214 7.603531 7.587596 7.528086 7.942602 24 C 8.348194 6.779832 6.569638 6.589185 6.879312 25 C 7.384043 5.594660 5.322101 5.229815 5.568212 26 C 3.218324 2.512413 1.526217 2.538099 3.003512 27 C 3.605821 3.567767 2.533156 3.629262 3.682328 28 C 4.237440 4.702538 3.806447 4.778961 4.684972 29 C 4.539634 5.064389 4.351027 5.133804 5.126133 30 C 4.232431 4.383419 3.849073 4.427621 4.658817 31 C 3.575477 3.107889 2.562995 3.125092 3.625034 32 H 3.131900 4.461699 5.200898 6.636397 7.615738 33 H 1.080477 2.854904 3.538948 4.812994 5.838219 34 H 4.374852 2.655330 1.924542 2.488028 3.075812 35 H 4.872754 2.750052 2.166477 1.092111 2.154495 36 H 8.144709 5.732884 5.869234 4.953816 5.683900 37 H 8.579004 6.487885 6.781081 6.303471 7.067084 38 H 10.039347 8.262432 8.510250 8.263379 8.882980 39 H 8.601818 7.243087 6.914356 7.064435 7.216391 40 H 6.851675 5.129230 4.619223 4.608382 4.789552 41 H 3.912908 3.807869 2.725420 3.871172 3.833172 42 H 5.363124 6.108969 5.433882 6.185455 6.093991 43 H 4.887216 5.066493 4.698358 5.102196 5.371842 44 H 2.733681 1.090367 2.190347 2.807902 4.226828 45 H 3.309034 1.090314 2.180516 2.761907 4.198671 46 H 6.023453 4.220530 2.781797 2.169516 1.092033 47 H 6.795332 4.715383 3.510904 2.171526 1.092348 48 H 5.800466 4.242378 2.824862 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734893 6.613661 5.702192 0.000000 20 C 3.596573 2.537510 1.474676 4.227597 0.000000 21 C 4.716934 3.034774 2.503547 3.719584 1.400250 22 C 5.972916 4.411629 3.775461 2.453549 2.420880 23 C 6.316441 5.202716 4.266764 1.435435 2.792161 24 C 5.538485 4.939350 3.764800 2.453791 2.421013 25 C 4.155872 3.756635 2.486853 3.720107 1.399863 26 C 3.866641 6.243137 5.748592 10.258950 6.749644 27 C 4.882212 7.240929 6.555029 10.498501 7.364173 28 C 6.137884 8.534791 7.909064 11.834355 8.745692 29 C 6.585738 8.991417 8.551386 12.879875 9.539345 30 C 5.874188 8.214130 7.955370 12.694195 9.079975 31 C 4.527790 6.848309 6.598249 11.451449 7.747379 32 H 6.812175 8.021443 7.119150 8.896275 7.199090 33 H 5.697753 7.609053 7.193441 11.235057 8.049795 34 H 2.452975 4.195275 3.175512 7.072086 3.772359 35 H 2.120051 4.267312 4.329120 9.790055 5.699091 36 H 3.489708 1.079779 2.208781 6.611400 2.940068 37 H 4.822891 2.753565 2.729226 4.584742 2.161139 38 H 6.859516 5.077126 4.648612 2.675375 3.403674 39 H 6.179927 5.875687 4.633381 2.675760 3.403981 40 H 3.778662 4.023024 2.686510 4.593600 2.150938 41 H 4.904129 7.143523 6.283574 9.740589 6.905657 42 H 7.650926 10.059225 9.629227 13.898531 10.611245 43 H 6.517785 8.773202 8.654895 13.585944 9.854575 44 H 3.356326 5.095693 4.951268 9.788013 6.059522 45 H 2.579468 3.930872 3.509044 8.030020 4.423390 46 H 2.771817 4.805810 4.202426 8.590577 5.102902 47 H 2.697426 4.501052 4.416721 9.468517 5.611707 48 H 3.440356 5.716478 5.412510 10.249737 6.538515 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005938 9.042519 8.998189 7.904897 6.702710 27 C 8.679008 9.581288 9.337831 8.132039 7.056857 28 C 10.062206 10.964591 10.698350 9.472412 8.421643 29 C 10.818400 11.820472 11.681102 10.510625 9.378357 30 C 10.293845 11.396460 11.419681 10.343306 9.121413 31 C 8.937352 10.064403 10.147804 9.122063 7.867765 32 H 7.957365 8.391011 8.115243 7.366352 6.878046 33 H 9.046926 10.005303 10.067680 9.182960 8.135498 34 H 5.091758 5.978420 5.818380 4.709301 3.526900 35 H 6.793384 8.061475 8.385723 7.534694 6.162447 36 H 2.942634 4.261982 5.272404 5.281511 4.281311 37 H 1.084397 2.133400 3.385690 3.873405 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239178 9.026530 8.651137 7.392602 6.419259 42 H 11.896402 12.887328 12.719952 11.529830 10.419488 43 H 11.021447 12.176234 12.282809 11.252771 9.998138 44 H 6.996848 8.149196 8.469550 7.717638 6.493471 45 H 5.341714 6.429168 6.724718 6.024346 4.851597 46 H 6.461638 7.448796 7.319181 6.159521 4.928035 47 H 6.817028 7.974612 8.117513 7.145039 5.828666 48 H 7.844135 8.946281 8.938127 7.824740 6.542655 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559818 5.492819 6.270294 7.037698 7.091143 33 H 3.049844 3.543616 3.918417 3.899901 3.446011 34 H 3.196770 3.609147 4.993487 5.876984 5.634934 35 H 2.758456 4.040159 4.998693 5.055748 4.099514 36 H 7.296786 8.316121 9.604951 10.031212 9.209446 37 H 8.304612 9.118394 10.487214 11.129031 10.480147 38 H 10.013843 10.597426 11.981609 12.807361 12.337630 39 H 8.131958 8.174664 9.461984 10.592999 10.567303 40 H 5.898290 6.137643 7.480695 8.486305 8.320379 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147694 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752662 3.992902 4.928461 4.987723 4.059043 45 H 3.461356 4.469139 5.690062 6.121649 5.430984 46 H 3.332393 3.678421 4.770646 5.476085 5.248250 47 H 4.010170 4.743001 5.666714 5.989908 5.425463 48 H 2.668749 3.205890 3.956658 4.270882 3.875541 31 32 33 34 35 31 C 0.000000 32 H 6.399888 0.000000 33 H 2.983895 4.162719 0.000000 34 H 4.434773 5.025341 4.939855 0.000000 35 H 2.823872 7.125631 4.717948 3.490891 0.000000 36 H 7.845970 8.835529 8.537867 5.235507 5.212384 37 H 9.101491 8.415122 9.218550 5.622236 6.806282 38 H 10.990933 9.137494 10.837026 6.999141 8.928243 39 H 9.422531 7.414222 9.463162 4.995936 8.072186 40 H 7.124746 6.525077 7.563309 2.752361 5.623861 41 H 3.367021 5.154757 4.126615 3.169565 4.522647 42 H 3.386795 7.796132 4.661901 6.930400 6.063031 43 H 2.135603 7.883698 3.961822 6.556504 4.572213 44 H 2.821671 5.161009 2.696183 3.633694 2.562632 45 H 4.113852 4.605384 3.796698 2.539875 3.070301 46 H 4.258920 7.389848 6.180196 2.647850 3.061402 47 H 4.432641 8.586486 6.758213 3.889013 2.512479 48 H 3.076707 7.833363 5.640781 3.742870 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726900 2.457378 0.000000 39 H 6.291871 4.957346 4.303482 0.000000 40 H 4.747495 4.298106 4.956559 2.472106 0.000000 41 H 8.219259 8.790069 10.064979 7.332738 5.455343 42 H 11.095137 12.212101 13.878724 11.571436 9.507733 43 H 9.719471 11.124053 13.085638 11.529161 9.238624 44 H 5.985783 7.000221 8.945389 8.242336 6.075933 45 H 4.836388 5.447396 7.241174 6.598902 4.561306 46 H 5.816670 6.899122 8.475733 6.380777 4.040697 47 H 5.393020 7.007433 8.908429 7.556056 5.157862 48 H 6.714295 8.125842 9.936779 8.085776 5.700232 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475715 5.984674 4.538837 0.000000 45 H 4.538502 7.176816 6.087542 1.771949 0.000000 46 H 3.518045 6.435954 6.082675 4.762077 4.411337 47 H 4.911886 6.909353 6.005878 4.906862 4.853023 48 H 3.563916 5.172109 4.573721 4.424107 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319096 0.0729730 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4756199944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4331637695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 905. 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 6.22D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2965 2756. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000085 0.000002029 0.000001293 2 9 0.000000388 0.000001859 0.000001238 3 9 -0.000001731 -0.000000556 -0.000000621 4 8 -0.000000698 -0.000000355 -0.000000171 5 7 0.000001639 -0.000000413 0.000000087 6 7 0.000001547 -0.000001208 -0.000000408 7 7 0.000002118 -0.000001502 -0.000000496 8 7 -0.000000208 0.000000349 0.000000435 9 7 -0.000000246 -0.000002941 -0.000002124 10 6 0.000002218 -0.000001679 -0.000000549 11 6 0.000001765 -0.000000457 0.000000138 12 6 0.000001157 0.000000456 0.000000534 13 6 -0.000000048 0.000000526 0.000000049 14 6 -0.000000564 0.000001078 0.000000576 15 6 -0.000001547 0.000001367 0.000000457 16 6 -0.000000318 0.000001112 0.000000531 17 6 0.000000309 0.000001233 0.000000898 18 6 -0.000000072 0.000000447 0.000000079 19 6 0.000000336 -0.000002879 -0.000001156 20 6 -0.000000092 -0.000000323 -0.000000060 21 6 0.000000573 -0.000000260 -0.000000264 22 6 0.000000299 -0.000000926 -0.000000568 23 6 -0.000000277 -0.000001658 -0.000001357 24 6 -0.000000537 -0.000001650 -0.000001449 25 6 -0.000000627 -0.000001005 -0.000000682 26 6 -0.000000414 0.000000622 0.000000342 27 6 -0.000000835 -0.000000083 -0.000000348 28 6 -0.000000840 -0.000000049 -0.000000236 29 6 -0.000000919 0.000000793 0.000000355 30 6 -0.000000324 0.000001338 0.000000647 31 6 -0.000000055 0.000001177 0.000000873 32 1 0.000002242 -0.000002407 -0.000001022 33 1 0.000001683 -0.000000015 0.000000358 34 1 -0.000000348 -0.000000426 -0.000000300 35 1 -0.000000257 0.000001836 0.000001080 36 1 0.000000381 0.000001460 0.000001028 37 1 0.000000956 0.000000150 0.000000295 38 1 0.000000928 -0.000001106 -0.000000453 39 1 -0.000001035 -0.000002331 -0.000001621 40 1 -0.000001022 -0.000001040 -0.000000828 41 1 -0.000001092 -0.000000577 -0.000000661 42 1 -0.000000999 0.000000817 0.000000270 43 1 -0.000000062 0.000001898 0.000001150 44 1 0.000001318 0.000000870 0.000000858 45 1 0.000001263 0.000000185 0.000000518 46 1 -0.000002096 0.000000787 0.000000032 47 1 -0.000002034 0.000001908 0.000000747 48 1 -0.000001911 0.000001547 0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002941 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 0.000000438 RMS 0.000000089 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 DE= -7.78D-11 DEPred=-1.04D-11 R= 7.51D+00 Trust test= 7.51D+00 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00114 0.00202 0.00254 0.00444 Eigenvalues --- 0.00525 0.00616 0.00828 0.00919 0.01267 Eigenvalues --- 0.01397 0.01493 0.01779 0.01832 0.01911 Eigenvalues --- 0.01946 0.02015 0.02062 0.02105 0.02147 Eigenvalues --- 0.02162 0.02245 0.02251 0.02302 0.02363 Eigenvalues --- 0.02456 0.02500 0.02586 0.02687 0.02985 Eigenvalues --- 0.03024 0.03109 0.03633 0.04123 0.04285 Eigenvalues --- 0.04523 0.05096 0.05150 0.05285 0.05422 Eigenvalues --- 0.05476 0.05684 0.06167 0.06796 0.07496 Eigenvalues --- 0.08010 0.08500 0.08729 0.09374 0.10809 Eigenvalues --- 0.11686 0.12331 0.12918 0.13567 0.13840 Eigenvalues --- 0.14515 0.14719 0.14847 0.15394 0.15468 Eigenvalues --- 0.15706 0.15796 0.15875 0.16062 0.16485 Eigenvalues --- 0.17122 0.18281 0.18550 0.18907 0.19444 Eigenvalues --- 0.20362 0.21244 0.21530 0.21792 0.22133 Eigenvalues --- 0.22638 0.22832 0.23059 0.23735 0.24344 Eigenvalues --- 0.24474 0.25013 0.25356 0.26093 0.27763 Eigenvalues --- 0.28398 0.28994 0.30182 0.30552 0.30793 Eigenvalues --- 0.31901 0.32674 0.32979 0.33987 0.34282 Eigenvalues --- 0.34518 0.34674 0.34816 0.35007 0.35209 Eigenvalues --- 0.35285 0.35492 0.35618 0.35629 0.35720 Eigenvalues --- 0.35846 0.35938 0.35992 0.36515 0.36926 Eigenvalues --- 0.37503 0.37980 0.38674 0.39416 0.40396 Eigenvalues --- 0.41158 0.42362 0.43366 0.44048 0.44452 Eigenvalues --- 0.45157 0.45644 0.46286 0.47170 0.47718 Eigenvalues --- 0.48010 0.48841 0.49449 0.50323 0.51226 Eigenvalues --- 0.52070 0.52423 0.53940 0.58417 0.60854 Eigenvalues --- 0.62144 0.65549 1.27707 Eigenvalue 1 is 2.84D-08 Eigenvector: D67 D65 D63 D13 D75 1 0.31162 0.29910 0.28370 -0.20334 -0.19358 D76 D5 D14 D106 D6 1 -0.18827 -0.15535 -0.15029 0.14471 -0.14306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 179 178 177 176 175 RFO step: Lambda=-4.42057840D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.29631 0.34955 0.02231 0.00217 0.32966 Iteration 1 RMS(Cart)= 0.00001271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14150 A85 3.14189 0.00000 0.00000 -0.00001 -0.00001 3.14188 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 -0.00001 -0.00001 -0.84896 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 0.00000 0.00001 0.00001 3.08668 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14014 0.00000 0.00000 -0.00001 -0.00001 -3.14015 D12 -3.08132 0.00000 0.00000 -0.00001 -0.00001 -3.08133 D13 0.06780 0.00000 0.00000 -0.00002 -0.00001 0.06779 D14 -1.58259 0.00000 0.00000 0.00000 0.00000 -1.58259 D15 2.55897 0.00000 0.00000 0.00000 0.00000 2.55897 D16 0.51527 0.00000 0.00000 0.00000 0.00000 0.51527 D17 1.48601 0.00000 0.00000 0.00001 0.00000 1.48602 D18 -0.65561 0.00000 0.00000 0.00001 0.00000 -0.65561 D19 -2.69931 0.00000 0.00000 0.00001 0.00000 -2.69930 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 -0.00086 0.00000 0.00000 -0.00001 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00001 0.00001 3.13784 D26 -0.00853 0.00000 0.00000 -0.00001 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00000 0.00000 0.00000 0.95272 D31 3.07485 0.00000 0.00000 0.00000 0.00000 3.07486 D32 -1.09202 0.00000 0.00000 0.00000 0.00000 -1.09202 D33 3.07681 0.00000 0.00000 0.00000 0.00000 3.07681 D34 -1.08424 0.00000 0.00000 0.00000 0.00000 -1.08424 D35 1.03207 0.00000 0.00000 0.00000 0.00000 1.03206 D36 -1.11122 0.00000 0.00000 0.00000 0.00000 -1.11122 D37 1.01091 0.00000 0.00000 0.00000 0.00000 1.01091 D38 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00001 0.00001 -0.02878 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00001 0.00001 2.04346 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00001 0.00001 -2.13103 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36968 0.00000 0.00000 0.00001 0.00001 2.36969 D64 -0.78750 0.00000 0.00000 0.00000 0.00000 -0.78750 D65 -1.76456 0.00000 0.00000 0.00001 0.00001 -1.76455 D66 1.36144 0.00000 0.00000 0.00000 0.00000 1.36144 D67 0.30965 0.00000 0.00000 0.00001 0.00001 0.30967 D68 -2.84753 0.00000 0.00000 0.00000 0.00000 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00001 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 -0.00001 -0.00001 -0.00002 2.83196 D74 -0.30740 0.00000 -0.00001 -0.00001 -0.00002 -0.30742 D75 -0.32081 0.00000 0.00000 -0.00001 -0.00002 -0.32083 D76 2.82300 0.00000 0.00000 -0.00001 -0.00002 2.82298 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 -0.00001 -0.00001 -0.02754 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 -0.00001 -0.00001 3.11185 D81 -3.13623 0.00000 0.00000 0.00001 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00001 0.00000 0.00754 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 -0.00001 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D94 0.00318 0.00000 0.00000 0.00001 0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 -0.00001 -0.00001 -3.10967 D102 0.02721 0.00000 0.00000 -0.00001 -0.00001 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00001 0.00001 -0.02213 D106 3.10873 0.00000 0.00000 0.00001 0.00001 3.10874 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14023 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.839036D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927701 6.677271 2 9 0 -2.006951 10.812370 2.835650 3 9 0 2.412089 9.469319 -0.000063 4 8 0 1.072994 8.393440 4.471294 5 7 0 1.117241 11.169767 5.084405 6 7 0 2.151839 10.906632 5.914610 7 7 0 2.699523 12.551036 4.462282 8 7 0 -0.511391 7.358192 6.486241 9 7 0 3.789812 4.281835 11.978545 10 6 0 3.071510 11.759474 5.503016 11 6 0 1.463933 12.145444 4.227279 12 6 0 -0.104876 10.396167 5.145337 13 6 0 -0.064468 9.169039 4.193472 14 6 0 -1.365196 8.319483 4.372192 15 6 0 -1.373787 7.104284 3.433560 16 6 0 -1.499393 7.859336 5.800386 17 6 0 -2.209270 7.235649 8.040551 18 6 0 -0.890954 7.007089 7.765338 19 6 0 2.997852 4.744182 11.268398 20 6 0 0.109675 6.428942 8.681395 21 6 0 -0.108398 6.398415 10.064222 22 6 0 0.832823 5.843557 10.916353 23 6 0 2.017501 5.316111 10.389601 24 6 0 2.251265 5.348862 9.010511 25 6 0 1.300583 5.902550 8.167326 26 6 0 0.062501 9.652378 2.751390 27 6 0 1.188020 9.325410 1.997179 28 6 0 1.313308 9.799598 0.701600 29 6 0 0.353008 10.600185 0.105811 30 6 0 -0.775527 10.932536 0.846856 31 6 0 -0.899206 10.457742 2.141303 32 1 0 4.042622 11.816827 5.974038 33 1 0 0.794379 12.524850 3.468874 34 1 0 0.904601 7.946460 5.320448 35 1 0 -2.219783 8.957091 4.135878 36 1 0 -2.757790 7.022022 8.945764 37 1 0 -1.011566 6.825542 10.485846 38 1 0 0.658238 5.825400 11.985908 39 1 0 3.169973 4.940357 8.605400 40 1 0 1.475394 5.924217 7.098171 41 1 0 1.961313 8.705372 2.430197 42 1 0 0.485513 10.953689 -0.909431 43 1 0 -1.558841 11.555812 0.432524 44 1 0 -0.946225 11.045174 4.900749 45 1 0 -0.210240 10.061478 6.177649 46 1 0 -0.494632 6.482339 3.614685 47 1 0 -2.270412 6.502954 3.599963 48 1 0 -1.365059 7.426698 2.389988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904230 0.000000 3 F 8.727963 5.419684 0.000000 4 O 4.649170 4.244127 4.789961 0.000000 5 N 5.471884 3.865903 5.515429 2.843563 0.000000 6 N 5.993669 5.175366 6.092368 3.092442 1.352359 7 N 7.660623 5.274447 5.430665 4.464446 2.190561 8 N 2.553183 5.243554 7.421302 2.764421 4.375578 9 N 9.348856 12.642899 13.126126 8.980269 10.105218 10 C 7.269008 5.814002 5.996960 4.048296 2.083784 11 C 6.607210 3.969981 5.092255 3.780199 1.344174 12 C 4.096444 3.020889 5.802526 2.419221 1.447667 13 C 4.035582 2.884000 4.879471 1.404478 2.488596 14 C 2.848915 2.997882 5.891232 2.441324 3.846279 15 C 3.717690 3.808976 5.631697 2.953905 5.045657 16 C 1.733257 4.215173 7.178923 2.944304 4.279995 17 C 1.718008 6.318612 9.539272 4.985312 5.939845 18 C 2.539609 6.326724 8.790570 4.077964 5.343045 19 C 8.191606 11.531791 12.233080 7.951276 9.114089 20 C 3.986075 7.607055 9.482231 4.744701 6.035640 21 C 4.704310 8.679848 10.820034 6.054474 7.004754 22 C 6.078624 9.902080 11.610701 6.935299 7.903229 23 C 6.760619 10.171886 11.195979 6.737092 7.951155 24 C 6.292514 9.279614 9.909312 5.591267 7.112191 25 C 4.975494 7.966987 8.981288 4.462845 6.105865 26 C 5.265221 2.373881 3.622785 2.358832 2.976222 27 C 6.429385 3.622420 2.346919 2.646326 3.596890 28 C 7.599744 4.074800 1.344892 4.030586 4.596170 29 C 7.843558 3.614755 2.351570 4.944244 5.069011 30 C 6.923838 2.342253 3.608209 4.795893 4.647114 31 C 5.599973 1.354614 4.065354 3.685075 3.637978 32 H 8.069602 6.888813 6.622636 4.774569 3.125378 33 H 6.765435 3.343802 4.897630 4.260402 2.133174 34 H 4.126969 4.781715 5.735804 0.974274 3.238926 35 H 2.848867 2.275511 6.230780 3.357467 4.114774 36 H 2.453894 7.229384 10.618132 6.047857 6.865111 37 H 4.432347 8.683956 11.343071 6.555801 7.251185 38 H 6.777326 10.756409 12.649807 7.952124 8.740920 39 H 7.114982 9.724768 9.753968 5.780306 7.444237 40 H 4.914957 7.361376 7.989372 3.627598 5.630215 41 H 6.571658 4.511203 2.587079 2.247774 3.718940 42 H 8.877727 4.500886 2.596536 5.987671 6.030906 43 H 7.363191 2.555097 4.506537 5.765311 5.380561 44 H 4.130807 2.333232 6.146507 3.360561 2.075366 45 H 3.542013 3.867941 6.737313 2.709370 2.045896 46 H 4.208310 4.652223 5.517018 2.616016 5.170125 47 H 3.467236 4.384593 6.609487 3.938467 5.954738 48 H 4.613207 3.474683 4.914417 3.348213 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473363 6.432107 0.000000 9 N 9.129195 11.227762 7.624286 0.000000 10 C 1.320055 1.359438 5.759790 9.917839 0.000000 11 C 2.203396 1.321520 5.650008 11.283979 2.088248 12 C 2.438261 3.602039 3.345529 9.962248 3.475049 13 C 3.300539 4.376050 2.955621 9.967327 4.273127 14 C 4.630543 5.868228 2.474322 10.036600 5.726837 15 C 5.748347 6.878752 3.182304 10.375248 6.761221 16 C 4.757158 6.436883 1.302955 8.885036 6.016033 17 C 6.083996 8.071778 2.305144 7.760271 7.402075 18 C 5.281118 7.384920 1.379649 6.862048 6.588200 19 C 8.206983 10.361428 6.482041 1.159860 9.080714 20 C 5.645815 7.873262 2.463316 5.387456 6.876709 21 C 6.530847 8.781851 3.726328 4.831210 7.723818 22 C 7.238229 9.493676 4.871029 3.508706 8.325504 23 C 7.162228 9.377761 5.079528 2.595296 8.155156 24 C 6.362648 8.529867 4.247542 3.509260 7.353317 25 C 5.553395 7.738653 2.868482 4.832016 6.673701 26 C 3.993049 4.275892 4.420605 11.308226 4.589709 27 C 4.333067 4.331978 5.187448 11.481927 4.665093 28 C 5.394824 4.861556 6.538506 12.796417 5.475946 29 C 6.088666 5.318909 7.208855 13.881463 6.153376 30 C 5.852544 5.269423 6.681943 13.747315 6.096175 31 C 4.873215 4.766516 5.351271 12.525976 5.363041 32 H 2.099298 2.151368 6.393810 9.638161 1.080838 33 H 3.231556 2.148749 6.124042 12.220247 3.147834 34 H 3.266688 5.016006 1.926179 8.129218 4.389522 35 H 5.106434 6.101029 3.316517 10.930722 6.141677 36 H 6.955756 8.969609 3.347921 7.718646 8.262972 37 H 6.896276 9.101472 4.065800 5.634876 8.114418 38 H 8.056700 10.295920 5.827849 3.491332 9.114000 39 H 6.623699 8.678087 4.887658 3.492271 7.492319 40 H 5.165544 7.236099 2.525481 5.645530 6.256383 41 H 4.125891 4.411740 4.937677 10.680920 4.472392 42 H 7.024699 6.025667 8.283560 14.883950 6.961045 43 H 6.651605 5.946687 7.440742 14.657061 6.869608 44 H 3.262684 3.968797 4.036917 10.875110 4.124941 45 H 2.522476 4.196081 2.737458 9.113457 3.756088 46 H 5.645160 6.910148 3.002205 9.651572 6.643141 47 H 6.656295 7.875478 3.486573 10.576405 7.732318 48 H 6.074658 6.861055 4.184822 11.331518 6.938807 11 12 13 14 15 11 C 0.000000 12 C 2.522690 0.000000 13 C 3.346063 1.553552 0.000000 14 C 4.760562 2.549270 1.563835 0.000000 15 C 5.839172 3.921328 2.560273 1.535517 0.000000 16 C 5.443040 2.968043 2.521210 1.506480 2.487518 17 C 7.220772 4.774894 4.810217 3.917143 4.683978 18 C 6.668286 4.355246 4.256211 3.668886 4.359688 19 C 10.330002 8.891779 8.888855 8.909356 9.277176 20 C 7.372350 5.318703 5.261170 4.931391 5.495136 21 C 8.340891 6.338569 6.491841 6.137528 6.787131 22 C 9.211720 7.410139 7.553880 7.333999 7.902579 23 C 9.215228 7.603536 7.587599 7.528087 7.942601 24 C 8.348217 6.779842 6.569645 6.589187 6.879309 25 C 7.384062 5.594669 5.322108 5.229817 5.568210 26 C 3.218328 2.512413 1.526217 2.538095 3.003508 27 C 3.605837 3.567773 2.533157 3.629255 3.682316 28 C 4.237463 4.702546 3.806447 4.778951 4.684955 29 C 4.539657 5.064397 4.351028 5.133793 5.126115 30 C 4.232445 4.383424 3.849073 4.427612 4.658805 31 C 3.575480 3.107889 2.562995 3.125086 3.625029 32 H 3.131899 4.461700 5.200903 6.636402 7.615746 33 H 1.080477 2.854905 3.538945 4.812989 5.838213 34 H 4.374853 2.655329 1.924544 2.488034 3.075818 35 H 4.872752 2.750050 2.166476 1.092111 2.154496 36 H 8.144722 5.732892 5.869237 4.953815 5.683892 37 H 8.578992 6.487872 6.781072 6.303466 7.067081 38 H 10.039343 8.262424 8.510246 8.263377 8.882980 39 H 8.601849 7.243103 6.914368 7.064440 7.216389 40 H 6.851701 5.129245 4.619234 4.608385 4.789548 41 H 3.912925 3.807875 2.725420 3.871165 3.833160 42 H 5.363150 6.108978 5.433882 6.185443 6.093971 43 H 4.887228 5.066498 4.698357 5.102186 5.371830 44 H 2.733682 1.090367 2.190346 2.807900 4.226827 45 H 3.309034 1.090314 2.180517 2.761910 4.198674 46 H 6.023455 4.220529 2.781797 2.169516 1.092033 47 H 6.795333 4.715383 3.510905 2.171527 1.092348 48 H 5.800466 4.242377 2.824862 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613662 5.702192 0.000000 20 C 3.596573 2.537511 1.474677 4.227596 0.000000 21 C 4.716933 3.034777 2.503547 3.719585 1.400250 22 C 5.972916 4.411631 3.775462 2.453551 2.420880 23 C 6.316441 5.202716 4.266764 1.435436 2.792161 24 C 5.538485 4.939348 3.764799 2.453790 2.421012 25 C 4.155873 3.756633 2.486853 3.720106 1.399863 26 C 3.866637 6.243135 5.748591 10.258952 6.749646 27 C 4.882207 7.240927 6.555029 10.498507 7.364176 28 C 6.137876 8.534787 7.909063 11.834362 8.745695 29 C 6.585729 8.991411 8.551382 12.879881 9.539346 30 C 5.874181 8.214124 7.955366 12.694198 9.079974 31 C 4.527784 6.848305 6.598246 11.451450 7.747378 32 H 6.812182 8.021460 7.119165 8.896297 7.199108 33 H 5.697750 7.609059 7.193444 11.235064 8.049800 34 H 2.452981 4.195283 3.175519 7.072086 3.772364 35 H 2.120051 4.267311 4.329119 9.790054 5.699090 36 H 3.489708 1.079779 2.208779 6.611400 2.940067 37 H 4.822887 2.753571 2.729225 4.584745 2.161138 38 H 6.859515 5.077130 4.648612 2.675378 3.403673 39 H 6.179929 5.875685 4.633381 2.675755 3.403981 40 H 3.778662 4.023019 2.686509 4.593599 2.150938 41 H 4.904124 7.143523 6.283576 9.740597 6.905662 42 H 7.650915 10.059217 9.629222 13.898537 10.611245 43 H 6.517776 8.773194 8.654889 13.585945 9.854572 44 H 3.356323 5.095696 4.951268 9.788013 6.059522 45 H 2.579472 3.930883 3.509048 8.030020 4.423393 46 H 2.771814 4.805803 4.202423 8.590574 5.102900 47 H 2.697425 4.501044 4.416719 9.468515 5.611706 48 H 3.440354 5.716472 5.412507 10.249734 6.538513 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407633 1.399690 0.000000 24 C 2.789243 2.426713 1.399145 0.000000 25 C 2.414399 2.789163 2.407569 1.386120 0.000000 26 C 8.005935 9.042518 8.998194 7.904906 6.702717 27 C 8.679008 9.581291 9.337840 8.132051 7.056866 28 C 10.062206 10.964594 10.698360 9.472424 8.421651 29 C 10.818397 11.820472 11.681109 10.510636 9.378363 30 C 10.293841 11.396459 11.419685 10.343314 9.121418 31 C 8.937347 10.064400 10.147806 9.122069 7.867770 32 H 7.957372 8.391022 8.115271 7.366391 6.878079 33 H 9.046924 10.005304 10.067691 9.182977 8.135512 34 H 5.091759 5.978421 5.818384 4.709309 3.526909 35 H 6.793382 8.061473 8.385724 7.534695 6.162448 36 H 2.942638 4.261984 5.272401 5.281505 4.281306 37 H 1.084397 2.133401 3.385690 3.873405 3.401982 38 H 2.146847 1.083861 2.157583 3.408490 3.872999 39 H 3.873217 3.408599 2.157024 1.083981 2.147637 40 H 3.395691 3.872715 3.390750 2.142441 1.083569 41 H 8.239180 9.026535 8.651148 7.392616 6.419270 42 H 11.896399 12.887329 12.719960 11.529840 10.419494 43 H 11.021440 12.176230 12.282812 11.252777 9.998141 44 H 6.996841 8.149192 8.469553 7.717646 6.493478 45 H 5.341709 6.429165 6.724721 6.024356 4.851606 46 H 6.461637 7.448795 7.319179 6.159518 4.928031 47 H 6.817029 7.974612 8.117511 7.145034 5.828661 48 H 7.844134 8.946280 8.938126 7.824738 6.542653 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443020 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559826 5.492842 6.270325 7.037724 7.091158 33 H 3.049840 3.543622 3.918430 3.899916 3.446019 34 H 3.196771 3.609147 4.993487 5.876985 5.634936 35 H 2.758450 4.040150 4.998681 5.055734 4.099503 36 H 7.296786 8.316120 9.604947 10.031206 9.209441 37 H 8.304603 9.118387 10.487207 11.129022 10.480136 38 H 10.013839 10.597426 11.981609 12.807359 12.337625 39 H 8.131972 8.174682 9.462003 10.593015 10.567317 40 H 5.898301 6.137656 7.480706 8.486314 8.320387 41 H 2.146037 1.081635 2.145994 3.402901 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410124 3.868861 3.377267 2.162205 1.083386 44 H 2.752662 3.992907 4.928468 4.987730 4.059048 45 H 3.461357 4.469144 5.690069 6.121656 5.430989 46 H 3.332391 3.678410 4.770631 5.476071 5.248241 47 H 4.010166 4.742987 5.666694 5.989886 5.425447 48 H 2.668744 3.205873 3.956635 4.270860 3.875527 31 32 33 34 35 31 C 0.000000 32 H 6.399894 0.000000 33 H 2.983892 4.162719 0.000000 34 H 4.434774 5.025346 4.939852 0.000000 35 H 2.823864 7.125633 4.717941 3.490896 0.000000 36 H 7.845967 8.835549 8.537877 5.235515 5.212384 37 H 9.101478 8.415115 9.218538 5.622232 6.806275 38 H 10.990927 9.137496 10.837021 6.999139 8.928240 39 H 9.422543 7.414272 9.463186 4.995947 8.072190 40 H 7.124754 6.525120 7.563328 2.752375 5.623863 41 H 3.367021 5.154785 4.126621 3.169564 4.522640 42 H 3.386795 7.796164 4.661921 6.930400 6.063016 43 H 2.135603 7.883711 3.961831 6.556505 4.572201 44 H 2.821671 5.161007 2.696184 3.633694 2.562629 45 H 4.113853 4.605382 3.796698 2.539875 3.070304 46 H 4.258916 7.389858 6.180191 2.647854 3.061403 47 H 4.432634 8.586494 6.758207 3.889021 2.512481 48 H 3.076702 7.833369 5.640774 3.742874 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726905 2.457380 0.000000 39 H 6.291864 4.957345 4.303480 0.000000 40 H 4.747486 4.298104 4.956559 2.472109 0.000000 41 H 8.219259 8.790065 10.064981 7.332758 5.455357 42 H 11.095129 12.212091 13.878722 11.571452 9.507741 43 H 9.719464 11.124039 13.085631 11.529173 9.238630 44 H 5.985789 7.000205 8.945380 8.242349 6.075944 45 H 4.836401 5.447382 7.241166 6.598917 4.561321 46 H 5.816661 6.899120 8.475733 6.380774 4.040690 47 H 5.393010 7.007435 8.908431 7.556051 5.157854 48 H 6.714288 8.125839 9.936778 8.085775 5.700229 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518488 0.000000 44 H 4.475721 5.984683 4.538841 0.000000 45 H 4.538508 7.176824 6.087546 1.771949 0.000000 46 H 3.518033 6.435937 6.082665 4.762076 4.411338 47 H 4.911873 6.909326 6.005862 4.906861 4.853027 48 H 3.563899 5.172083 4.573707 4.424106 4.756265 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319092 0.0729729 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4746449659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4321887804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1352 736. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3287 3002. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000493 0.000002354 0.000001180 2 9 0.000000755 0.000001816 0.000001067 3 9 -0.000001352 -0.000000514 -0.000000833 4 8 -0.000000669 -0.000000637 0.000000232 5 7 0.000001418 0.000000251 -0.000000744 6 7 0.000001120 -0.000001315 -0.000000781 7 7 0.000002233 -0.000001456 -0.000001717 8 7 -0.000000267 0.000000893 0.000000020 9 7 -0.000000010 -0.000003384 -0.000002187 10 6 0.000002514 -0.000001611 0.000000690 11 6 0.000001244 -0.000001369 0.000000892 12 6 0.000001661 0.000000921 0.000000721 13 6 -0.000000069 0.000000380 -0.000000070 14 6 -0.000000406 0.000000850 0.000000968 15 6 -0.000001461 0.000001428 0.000000162 16 6 -0.000000882 0.000000458 0.000001047 17 6 0.000000700 0.000000919 0.000001020 18 6 -0.000000069 0.000000302 0.000000384 19 6 -0.000000606 -0.000002115 -0.000000855 20 6 -0.000000263 -0.000000057 -0.000000665 21 6 0.000000452 -0.000000291 0.000000183 22 6 0.000000144 -0.000000861 -0.000000240 23 6 0.000000810 -0.000001871 -0.000002210 24 6 -0.000000495 -0.000001428 -0.000001114 25 6 -0.000000701 -0.000001382 -0.000000810 26 6 -0.000000195 0.000000427 -0.000000254 27 6 -0.000000940 0.000000051 0.000000024 28 6 -0.000001231 -0.000000167 -0.000000010 29 6 -0.000000846 0.000000824 0.000000292 30 6 -0.000000586 0.000001268 0.000001545 31 6 -0.000000236 0.000001416 0.000000331 32 1 0.000002439 -0.000002430 -0.000001032 33 1 0.000001724 0.000000219 0.000000703 34 1 -0.000000588 -0.000000116 -0.000000744 35 1 -0.000000319 0.000001756 0.000001059 36 1 0.000000212 0.000001486 0.000001153 37 1 0.000000855 0.000000002 0.000000407 38 1 0.000000742 -0.000001182 -0.000000391 39 1 -0.000001022 -0.000002272 -0.000001805 40 1 -0.000000873 -0.000001001 -0.000000772 41 1 -0.000001151 -0.000000505 -0.000000713 42 1 -0.000000969 0.000000946 0.000000161 43 1 0.000000082 0.000001861 0.000001060 44 1 0.000001489 0.000000871 0.000000931 45 1 0.000001141 0.000000006 0.000000368 46 1 -0.000002109 0.000000749 0.000000030 47 1 -0.000001970 0.000002018 0.000000872 48 1 -0.000001946 0.000001493 0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003384 RMS 0.000001134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001036 RMS 0.000000208 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 DE= 1.09D-10 DEPred=-8.84D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00214 0.00331 0.00404 0.00465 Eigenvalues --- 0.00689 0.00930 0.00972 0.01093 0.01163 Eigenvalues --- 0.01418 0.01619 0.01786 0.01835 0.01898 Eigenvalues --- 0.01960 0.02031 0.02050 0.02102 0.02160 Eigenvalues --- 0.02229 0.02256 0.02262 0.02306 0.02379 Eigenvalues --- 0.02513 0.02569 0.02656 0.02697 0.02853 Eigenvalues --- 0.03065 0.03203 0.03736 0.04044 0.04728 Eigenvalues --- 0.04992 0.05080 0.05278 0.05361 0.05561 Eigenvalues --- 0.05602 0.05841 0.06262 0.06629 0.07458 Eigenvalues --- 0.07873 0.07993 0.08548 0.08911 0.11068 Eigenvalues --- 0.11629 0.12883 0.13065 0.13638 0.14110 Eigenvalues --- 0.14217 0.14591 0.14809 0.14849 0.15512 Eigenvalues --- 0.15695 0.15791 0.15870 0.16178 0.16425 Eigenvalues --- 0.16732 0.17090 0.18686 0.19439 0.19598 Eigenvalues --- 0.20270 0.21069 0.21451 0.22053 0.22398 Eigenvalues --- 0.22519 0.22790 0.23351 0.23736 0.23850 Eigenvalues --- 0.24452 0.24717 0.25491 0.26532 0.27310 Eigenvalues --- 0.27505 0.28603 0.29310 0.30089 0.30443 Eigenvalues --- 0.30656 0.32024 0.33468 0.33777 0.33789 Eigenvalues --- 0.34280 0.34615 0.34658 0.34866 0.35082 Eigenvalues --- 0.35264 0.35384 0.35486 0.35601 0.35605 Eigenvalues --- 0.35846 0.35953 0.36140 0.36336 0.36464 Eigenvalues --- 0.37245 0.37808 0.37967 0.39237 0.40410 Eigenvalues --- 0.41467 0.42395 0.43105 0.43497 0.43676 Eigenvalues --- 0.44625 0.45784 0.46246 0.46394 0.46430 Eigenvalues --- 0.48034 0.48573 0.49371 0.49937 0.50517 Eigenvalues --- 0.51198 0.51519 0.52270 0.54155 0.59830 Eigenvalues --- 0.61396 0.64738 1.25844 Eigenvalue 1 is 4.75D-07 Eigenvector: D7 D78 D6 D39 D103 1 0.21284 0.21259 0.19606 -0.18384 0.17665 D87 D109 D101 D41 D35 1 -0.15640 -0.15347 0.14817 -0.14728 -0.14727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 180 179 178 177 176 RFO step: Lambda=-2.69509250D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06411 0.33593 0.56333 0.03816 -0.00153 Iteration 1 RMS(Cart)= 0.00001265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00001 0.00000 0.00001 3.14150 A85 3.14188 0.00000 0.00001 0.00000 0.00001 3.14189 D1 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00001 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00001 1.26448 D6 -0.84896 0.00000 0.00001 0.00000 0.00001 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 -0.00001 0.00000 -0.00001 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14014 D12 -3.08133 0.00000 0.00001 0.00000 0.00001 -3.08132 D13 0.06779 0.00000 0.00002 0.00000 0.00002 0.06781 D14 -1.58259 0.00000 0.00000 0.00001 0.00001 -1.58259 D15 2.55897 0.00000 0.00000 0.00000 0.00001 2.55898 D16 0.51527 0.00000 0.00000 0.00001 0.00001 0.51528 D17 1.48602 0.00000 0.00000 0.00000 0.00000 1.48602 D18 -0.65561 0.00000 0.00000 0.00000 0.00000 -0.65561 D19 -2.69930 0.00000 -0.00001 0.00000 0.00000 -2.69931 D20 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00001 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 -0.00001 0.00000 0.00000 0.00412 D25 3.13784 0.00000 -0.00001 0.00000 -0.00001 3.13783 D26 -0.00853 0.00000 0.00001 0.00000 0.00001 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 -0.00001 -3.13583 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00000 0.00000 0.00001 0.95273 D31 3.07486 0.00000 0.00000 0.00000 0.00000 3.07486 D32 -1.09202 0.00000 0.00000 0.00000 0.00001 -1.09202 D33 3.07681 0.00000 0.00000 0.00000 0.00001 3.07682 D34 -1.08424 0.00000 0.00000 0.00001 0.00001 -1.08424 D35 1.03206 0.00000 0.00000 0.00001 0.00001 1.03208 D36 -1.11122 0.00000 0.00000 0.00000 0.00001 -1.11122 D37 1.01091 0.00000 0.00000 0.00000 0.00000 1.01091 D38 3.12722 0.00000 0.00000 0.00000 0.00001 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02878 0.00000 -0.00001 0.00000 -0.00001 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04346 0.00000 -0.00001 0.00000 -0.00001 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13103 0.00000 -0.00001 0.00000 -0.00001 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36969 0.00000 -0.00001 -0.00001 -0.00002 2.36968 D64 -0.78750 0.00000 0.00000 0.00000 -0.00001 -0.78751 D65 -1.76455 0.00000 -0.00001 -0.00001 -0.00002 -1.76457 D66 1.36144 0.00000 0.00000 0.00000 -0.00001 1.36143 D67 0.30967 0.00000 -0.00001 -0.00001 -0.00002 0.30965 D68 -2.84753 0.00000 0.00000 0.00000 -0.00001 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 -0.00001 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00001 0.00000 0.00001 2.83197 D74 -0.30742 0.00000 0.00001 0.00000 0.00001 -0.30741 D75 -0.32083 0.00000 0.00001 0.00000 0.00001 -0.32082 D76 2.82298 0.00000 0.00001 0.00000 0.00001 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 0.00001 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 -0.00001 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00754 0.00000 -0.00001 0.00000 -0.00001 0.00753 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00001 0.00000 0.00001 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 -0.00001 0.00000 0.00000 -3.13155 D93 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D94 0.00318 0.00000 -0.00001 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10967 0.00000 0.00001 0.00000 0.00001 -3.10966 D102 0.02720 0.00000 0.00000 0.00000 0.00001 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02213 0.00000 -0.00001 0.00000 -0.00001 -0.02213 D106 3.10874 0.00000 -0.00001 0.00000 -0.00001 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.101200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927719 6.677283 2 9 0 -2.006953 10.812363 2.835644 3 9 0 2.412111 9.469338 -0.000045 4 8 0 1.072986 8.393432 4.471295 5 7 0 1.117232 11.169764 5.084401 6 7 0 2.151835 10.906623 5.914597 7 7 0 2.699515 12.551025 4.462266 8 7 0 -0.511399 7.358183 6.486239 9 7 0 3.789814 4.281832 11.978540 10 6 0 3.071507 11.759462 5.502998 11 6 0 1.463920 12.145440 4.227275 12 6 0 -0.104883 10.396162 5.145337 13 6 0 -0.064475 9.169032 4.193471 14 6 0 -1.365203 8.319475 4.372191 15 6 0 -1.373791 7.104276 3.433558 16 6 0 -1.499401 7.859330 5.800386 17 6 0 -2.209268 7.235663 8.040560 18 6 0 -0.890956 7.007089 7.765340 19 6 0 2.997856 4.744188 11.268396 20 6 0 0.109675 6.428943 8.681394 21 6 0 -0.108395 6.398417 10.064222 22 6 0 0.832828 5.843562 10.916352 23 6 0 2.017508 5.316119 10.389597 24 6 0 2.251268 5.348868 9.010507 25 6 0 1.300582 5.902550 8.167324 26 6 0 0.062499 9.652374 2.751391 27 6 0 1.188026 9.325414 1.997187 28 6 0 1.313323 9.799610 0.701611 29 6 0 0.353026 10.600200 0.105820 30 6 0 -0.775516 10.932544 0.846860 31 6 0 -0.899204 10.457740 2.141302 32 1 0 4.042624 11.816810 5.974011 33 1 0 0.794359 12.524856 3.468882 34 1 0 0.904585 7.946449 5.320445 35 1 0 -2.219791 8.957080 4.135875 36 1 0 -2.757786 7.022048 8.945778 37 1 0 -1.011564 6.825541 10.485849 38 1 0 0.658244 5.825402 11.985907 39 1 0 3.169976 4.940363 8.605393 40 1 0 1.475391 5.924213 7.098168 41 1 0 1.961318 8.705378 2.430208 42 1 0 0.485538 10.953712 -0.909418 43 1 0 -1.558827 11.555822 0.432526 44 1 0 -0.946234 11.045165 4.900753 45 1 0 -0.210242 10.061469 6.177648 46 1 0 -0.494634 6.482333 3.614683 47 1 0 -2.270413 6.502943 3.599962 48 1 0 -1.365064 7.426689 2.389986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904229 0.000000 3 F 8.727972 5.419684 0.000000 4 O 4.649165 4.244125 4.789959 0.000000 5 N 5.471869 3.865898 5.515411 2.843568 0.000000 6 N 5.993655 5.175359 6.092333 3.092437 1.352358 7 N 7.660607 5.274437 5.430618 4.464444 2.190561 8 N 2.553182 5.243555 7.421304 2.764419 4.375584 9 N 9.348855 12.642898 13.126111 8.980265 10.105220 10 C 7.268994 5.813993 5.996912 4.048290 2.083784 11 C 6.607192 3.969973 5.092232 3.780204 1.344173 12 C 4.096430 3.020890 5.802518 2.419222 1.447666 13 C 4.035577 2.883998 4.879471 1.404478 2.488597 14 C 2.848918 2.997884 5.891242 2.441323 3.846281 15 C 3.717706 3.808976 5.631714 2.953901 5.045658 16 C 1.733256 4.215175 7.178931 2.944303 4.279997 17 C 1.718009 6.318613 9.539276 4.985306 5.939834 18 C 2.539609 6.326725 8.790570 4.077959 5.343043 19 C 8.191605 11.531789 12.233067 7.951270 9.114087 20 C 3.986074 7.607054 9.482226 4.744694 6.035637 21 C 4.704308 8.679849 10.820027 6.054468 7.004751 22 C 6.078622 9.902079 11.610690 6.935292 7.903225 23 C 6.760618 10.171882 11.195964 6.737083 7.951148 24 C 6.292516 9.279609 9.909299 5.591259 7.112186 25 C 4.975495 7.966985 8.981280 4.462838 6.105864 26 C 5.265222 2.373879 3.622786 2.358832 2.976218 27 C 6.429388 3.622418 2.346920 2.646324 3.596878 28 C 7.599751 4.074800 1.344893 4.030584 4.596153 29 C 7.843566 3.614754 2.351571 4.944242 5.068992 30 C 6.923844 2.342252 3.608210 4.795891 4.647098 31 C 5.599975 1.354613 4.065355 3.685073 3.637970 32 H 8.069589 6.888805 6.622578 4.774560 3.125379 33 H 6.765417 3.343795 4.897629 4.260415 2.133173 34 H 4.126958 4.781710 5.735803 0.974274 3.238935 35 H 2.848867 2.275516 6.230791 3.357467 4.114777 36 H 2.453893 7.229382 10.618136 6.047852 6.865096 37 H 4.432344 8.683960 11.343068 6.555798 7.251185 38 H 6.777322 10.756409 12.649797 7.952118 8.740918 39 H 7.114984 9.724761 9.753951 5.780297 7.444232 40 H 4.914962 7.361374 7.989367 3.627594 5.630217 41 H 6.571661 4.511201 2.587079 2.247772 3.718928 42 H 8.877738 4.500886 2.596538 5.987670 6.030885 43 H 7.363199 2.555098 4.506537 5.765310 5.380546 44 H 4.130785 2.333237 6.146506 3.360562 2.075366 45 H 3.541996 3.867945 6.737302 2.709365 2.045896 46 H 4.208327 4.652222 5.517031 2.616011 5.170126 47 H 3.467259 4.384597 6.609507 3.938462 5.954739 48 H 4.613222 3.474683 4.914439 3.348212 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473366 6.432110 0.000000 9 N 9.129197 11.227765 7.624287 0.000000 10 C 1.320055 1.359439 5.759794 9.917841 0.000000 11 C 2.203395 1.321520 5.650011 11.283981 2.088249 12 C 2.438258 3.602037 3.345532 9.962246 3.475048 13 C 3.300534 4.376045 2.955621 9.967325 4.273122 14 C 4.630541 5.868225 2.474320 10.036599 5.726834 15 C 5.748341 6.878745 3.182302 10.375246 6.761213 16 C 4.757158 6.436883 1.302954 8.885037 6.016034 17 C 6.083985 8.071767 2.305143 7.760269 7.402064 18 C 5.281116 7.384918 1.379649 6.862047 6.588197 19 C 8.206980 10.361426 6.482042 1.159860 9.080711 20 C 5.645812 7.873260 2.463316 5.387456 6.876706 21 C 6.530846 8.781849 3.726329 4.831209 7.723817 22 C 7.238226 9.493673 4.871030 3.508705 8.325500 23 C 7.162220 9.377754 5.079528 2.595296 8.155147 24 C 6.362640 8.529860 4.247542 3.509260 7.353307 25 C 5.553391 7.738650 2.868482 4.832016 6.673696 26 C 3.993036 4.275877 4.420606 11.308222 4.589694 27 C 4.333042 4.331949 5.187449 11.481918 4.665061 28 C 5.394794 4.861516 6.538508 12.796406 5.475906 29 C 6.088637 5.318867 7.208858 13.881454 6.153337 30 C 5.852522 5.269390 6.681946 13.747309 6.096146 31 C 4.873201 4.766497 5.351273 12.525973 5.363024 32 H 2.099298 2.151369 6.393813 9.638163 1.080838 33 H 3.231555 2.148748 6.124047 12.220250 3.147835 34 H 3.266692 5.016012 1.926173 8.129219 4.389526 35 H 5.106435 6.101028 3.316517 10.930723 6.141677 36 H 6.955742 8.969594 3.347921 7.718646 8.262958 37 H 6.896278 9.101474 4.065803 5.634875 8.114421 38 H 8.056700 10.295920 5.827849 3.491332 9.114000 39 H 6.623689 8.678078 4.887657 3.492275 7.492307 40 H 5.165542 7.236097 2.525483 5.645529 6.256379 41 H 4.125863 4.411712 4.937676 10.680909 4.472358 42 H 7.024667 6.025619 8.283564 14.883941 6.961002 43 H 6.651585 5.946655 7.440747 14.657058 6.869582 44 H 3.262684 3.968800 4.036915 10.875105 4.124944 45 H 2.522476 4.196083 2.737458 9.113452 3.756089 46 H 5.645152 6.910139 3.002203 9.651570 6.643131 47 H 6.656290 7.875472 3.486568 10.576401 7.732311 48 H 6.074652 6.861047 4.184821 11.331516 6.938798 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346063 1.553553 0.000000 14 C 4.760562 2.549273 1.563836 0.000000 15 C 5.839171 3.921330 2.560272 1.535517 0.000000 16 C 5.443040 2.968044 2.521211 1.506481 2.487521 17 C 7.220759 4.774883 4.810213 3.917145 4.683989 18 C 6.668282 4.355242 4.256209 3.668886 4.359691 19 C 10.329999 8.891774 8.888852 8.909355 9.277176 20 C 7.372347 5.318699 5.261166 4.931390 5.495136 21 C 8.340888 6.338565 6.491838 6.137528 6.787132 22 C 9.211715 7.410133 7.553875 7.333998 7.902580 23 C 9.215221 7.603528 7.587593 7.528085 7.942600 24 C 8.348211 6.779835 6.569639 6.589185 6.879307 25 C 7.384060 5.594665 5.322104 5.229815 5.568209 26 C 3.218322 2.512413 1.526217 2.538099 3.003512 27 C 3.605823 3.567767 2.533156 3.629261 3.682326 28 C 4.237441 4.702540 3.806447 4.778960 4.684969 29 C 4.539630 5.064390 4.351027 5.133803 5.126131 30 C 4.232422 4.383419 3.849072 4.427620 4.658817 31 C 3.575468 3.107888 2.562994 3.125092 3.625035 32 H 3.131900 4.461698 5.200895 6.636398 7.615735 33 H 1.080477 2.854905 3.538952 4.812994 5.838220 34 H 4.374861 2.655331 1.924541 2.488026 3.075808 35 H 4.872753 2.750056 2.166478 1.092111 2.154495 36 H 8.144705 5.732878 5.869232 4.953817 5.683905 37 H 8.578991 6.487870 6.781072 6.303468 7.067086 38 H 10.039340 8.262420 8.510243 8.263377 8.882981 39 H 8.601842 7.243095 6.914360 7.064436 7.216385 40 H 6.851702 5.129243 4.619232 4.608385 4.789546 41 H 3.912913 3.807869 2.725420 3.871171 3.833170 42 H 5.363120 6.108970 5.433882 6.185454 6.093989 43 H 4.887205 5.066494 4.698357 5.102195 5.371843 44 H 2.733683 1.090367 2.190348 2.807900 4.226828 45 H 3.309034 1.090314 2.180516 2.761911 4.198674 46 H 6.023453 4.220529 2.781796 2.169516 1.092033 47 H 6.795332 4.715385 3.510904 2.171527 1.092348 48 H 5.800465 4.242380 2.824863 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734893 6.613660 5.702191 0.000000 20 C 3.596573 2.537510 1.474676 4.227596 0.000000 21 C 4.716934 3.034774 2.503546 3.719584 1.400250 22 C 5.972916 4.411629 3.775461 2.453549 2.420880 23 C 6.316441 5.202716 4.266763 1.435436 2.792161 24 C 5.538485 4.939350 3.764800 2.453792 2.421013 25 C 4.155874 3.756634 2.486853 3.720107 1.399863 26 C 3.866641 6.243135 5.748591 10.258947 6.749642 27 C 4.882212 7.240927 6.555027 10.498497 7.364171 28 C 6.137883 8.534790 7.909063 11.834352 8.745690 29 C 6.585737 8.991416 8.551384 12.879872 9.539343 30 C 5.874187 8.214128 7.955368 12.694192 9.079973 31 C 4.527789 6.848307 6.598247 11.451446 7.747377 32 H 6.812182 8.021451 7.119163 8.896293 7.199106 33 H 5.697752 7.609046 7.193441 11.235063 8.049797 34 H 2.452974 4.195274 3.175512 7.072085 3.772358 35 H 2.120051 4.267313 4.329120 9.790054 5.699090 36 H 3.489708 1.079779 2.208781 6.611400 2.940069 37 H 4.822890 2.753567 2.729226 4.584742 2.161139 38 H 6.859516 5.077126 4.648611 2.675375 3.403673 39 H 6.179928 5.875687 4.633381 2.675760 3.403981 40 H 3.778665 4.023023 2.686511 4.593600 2.150939 41 H 4.904129 7.143522 6.283573 9.740586 6.905655 42 H 7.650925 10.059223 9.629225 13.898528 10.611243 43 H 6.517784 8.773200 8.654894 13.585942 9.854573 44 H 3.356319 5.095680 4.951259 9.788005 6.059513 45 H 2.579471 3.930869 3.509042 8.030012 4.423385 46 H 2.771818 4.805815 4.202427 8.590574 5.102901 47 H 2.697427 4.501059 4.416722 9.468514 5.611706 48 H 3.440357 5.716482 5.412511 10.249734 6.538514 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005932 9.042513 8.998187 7.904898 6.702713 27 C 8.679002 9.581282 9.337828 8.132039 7.056859 28 C 10.062201 10.964585 10.698347 9.472412 8.421645 29 C 10.818394 11.820466 11.681099 10.510626 9.378359 30 C 10.293839 11.396455 11.419678 10.343307 9.121415 31 C 8.937346 10.064397 10.147800 9.122063 7.867767 32 H 7.957372 8.391020 8.115262 7.366379 6.878073 33 H 9.046919 10.005298 10.067685 9.182974 8.135512 34 H 5.091754 5.978416 5.818379 4.709304 3.526904 35 H 6.793383 8.061473 8.385722 7.534694 6.162447 36 H 2.942636 4.261983 5.272404 5.281510 4.281310 37 H 1.084397 2.133400 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408492 3.873000 39 H 3.873218 3.408601 2.157025 1.083982 2.147637 40 H 3.395692 3.872715 3.390748 2.142440 1.083569 41 H 8.239172 9.026524 8.651133 7.392602 6.419261 42 H 11.896396 12.887322 12.719950 11.529830 10.419490 43 H 11.021441 12.176229 12.282806 11.252772 9.998140 44 H 6.996832 8.149182 8.469542 7.717636 6.493471 45 H 5.341703 6.429157 6.724710 6.024345 4.851598 46 H 6.461639 7.448795 7.319178 6.159516 4.928030 47 H 6.817030 7.974613 8.117509 7.145032 5.828659 48 H 7.844135 8.946281 8.938125 7.824736 6.542652 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380732 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559807 5.492805 6.270277 7.037680 7.091126 33 H 3.049847 3.543627 3.918428 3.899905 3.446007 34 H 3.196769 3.609145 4.993485 5.876982 5.634933 35 H 2.758456 4.040158 4.998692 5.055746 4.099513 36 H 7.296784 8.316120 9.604950 10.031210 9.209443 37 H 8.304603 9.118385 10.487206 11.129023 10.480138 38 H 10.013836 10.597418 11.981601 12.807353 12.337622 39 H 8.131962 8.174668 9.461988 10.593003 10.567307 40 H 5.898298 6.137651 7.480702 8.486312 8.320386 41 H 2.146037 1.081634 2.145993 3.402901 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162225 43 H 3.410124 3.868861 3.377267 2.162205 1.083386 44 H 2.752666 3.992907 4.928468 4.987730 4.059049 45 H 3.461356 4.469137 5.690061 6.121649 5.430985 46 H 3.332391 3.678417 4.770642 5.476082 5.248249 47 H 4.010170 4.742998 5.666711 5.989906 5.425464 48 H 2.668749 3.205888 3.956655 4.270880 3.875542 31 32 33 34 35 31 C 0.000000 32 H 6.399875 0.000000 33 H 2.983889 4.162719 0.000000 34 H 4.434771 5.025349 4.939864 0.000000 35 H 2.823872 7.125632 4.717945 3.490889 0.000000 36 H 7.845968 8.835537 8.537858 5.235506 5.212385 37 H 9.101481 8.415121 9.218534 5.622229 6.806279 38 H 10.990926 9.137498 10.837016 6.999136 8.928241 39 H 9.422535 7.414257 9.463184 4.995942 8.072187 40 H 7.124752 6.525114 7.563334 2.752373 5.623863 41 H 3.367021 5.154744 4.126628 3.169563 4.522646 42 H 3.386796 7.796114 4.661906 6.930398 6.063029 43 H 2.135603 7.883681 3.961814 6.556503 4.572213 44 H 2.821676 5.161010 2.696183 3.633692 2.562632 45 H 4.113853 4.605383 3.796698 2.539871 3.070309 46 H 4.258919 7.389843 6.180199 2.647843 3.061402 47 H 4.432643 8.586485 6.758213 3.889008 2.512480 48 H 3.076709 7.833357 5.640783 3.742866 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726902 2.457378 0.000000 39 H 6.291871 4.957346 4.303482 0.000000 40 H 4.747494 4.298106 4.956559 2.472105 0.000000 41 H 8.219258 8.790061 10.064971 7.332742 5.455351 42 H 11.095135 12.212093 13.878717 11.571439 9.507739 43 H 9.719469 11.124044 13.085630 11.529165 9.238630 44 H 5.985768 7.000199 8.945372 8.242340 6.075941 45 H 4.836384 5.447379 7.241160 6.598905 4.561316 46 H 5.816676 6.899125 8.475734 6.380770 4.040689 47 H 5.393028 7.007439 8.908432 7.556046 5.157851 48 H 6.714300 8.125844 9.936779 8.085771 5.700228 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475719 5.984682 4.538843 0.000000 45 H 4.538498 7.176817 6.087545 1.771949 0.000000 46 H 3.518041 6.435951 6.082674 4.762076 4.411336 47 H 4.911883 6.909350 6.005880 4.906862 4.853027 48 H 3.563914 5.172106 4.573722 4.424109 4.756266 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319096 0.0729730 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4758157693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4333595309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3650 1033. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3672 3582. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000035 0.000001754 0.000001120 2 9 0.000000119 0.000001966 0.000001370 3 9 -0.000001708 -0.000000455 -0.000000627 4 8 -0.000000660 -0.000000525 0.000000167 5 7 0.000001096 -0.000000721 -0.000000173 6 7 0.000001970 -0.000001199 -0.000000206 7 7 0.000002228 -0.000001569 -0.000000290 8 7 0.000000112 0.000000292 0.000000218 9 7 0.000000111 -0.000003132 -0.000001778 10 6 0.000002149 -0.000001407 -0.000000636 11 6 0.000002054 -0.000000387 0.000000149 12 6 0.000000826 -0.000000075 0.000000680 13 6 -0.000000137 0.000000944 -0.000000031 14 6 -0.000000501 0.000001056 0.000000582 15 6 -0.000001643 0.000001466 0.000000547 16 6 -0.000000286 0.000001260 0.000000738 17 6 0.000000106 0.000001301 0.000000762 18 6 -0.000000045 0.000000591 0.000000279 19 6 -0.000000393 -0.000002448 -0.000001877 20 6 -0.000000118 -0.000000343 -0.000000258 21 6 0.000000476 -0.000000247 -0.000000135 22 6 0.000000724 -0.000001151 -0.000000579 23 6 -0.000000092 -0.000001809 -0.000001032 24 6 -0.000000474 -0.000001847 -0.000000959 25 6 -0.000000711 -0.000000924 -0.000000826 26 6 -0.000000254 0.000000508 0.000000309 27 6 -0.000000672 -0.000000088 -0.000000659 28 6 -0.000001410 0.000000174 -0.000000105 29 6 -0.000000749 0.000000647 0.000000489 30 6 -0.000000050 0.000001216 0.000000431 31 6 -0.000000116 0.000001315 0.000000545 32 1 0.000002218 -0.000002422 -0.000001057 33 1 0.000001618 -0.000000003 0.000000247 34 1 -0.000000164 -0.000000477 -0.000000256 35 1 -0.000000281 0.000001953 0.000000991 36 1 0.000000424 0.000001418 0.000001040 37 1 0.000000938 0.000000049 0.000000203 38 1 0.000000933 -0.000001103 -0.000000603 39 1 -0.000001110 -0.000002180 -0.000001573 40 1 -0.000001049 -0.000000870 -0.000000874 41 1 -0.000001125 -0.000000650 -0.000000674 42 1 -0.000001052 0.000000769 0.000000433 43 1 -0.000000013 0.000001885 0.000001205 44 1 0.000001441 0.000000990 0.000000750 45 1 0.000001221 0.000000218 0.000000517 46 1 -0.000001991 0.000000724 0.000000044 47 1 -0.000002067 0.000001951 0.000000797 48 1 -0.000001930 0.000001583 0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 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 0.000000528 RMS 0.000000115 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 DE= -1.50D-11 DEPred=-5.10D-11 R= 2.94D-01 Trust test= 2.94D-01 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00145 0.00269 0.00389 0.00466 Eigenvalues --- 0.00581 0.00696 0.00909 0.01177 0.01203 Eigenvalues --- 0.01320 0.01432 0.01626 0.01796 0.01867 Eigenvalues --- 0.01933 0.01935 0.02046 0.02119 0.02156 Eigenvalues --- 0.02203 0.02232 0.02245 0.02263 0.02320 Eigenvalues --- 0.02441 0.02477 0.02603 0.02706 0.02782 Eigenvalues --- 0.02954 0.03280 0.03828 0.04303 0.04465 Eigenvalues --- 0.04771 0.05113 0.05342 0.05451 0.05558 Eigenvalues --- 0.05596 0.05878 0.06206 0.06732 0.07186 Eigenvalues --- 0.07646 0.08072 0.08711 0.09141 0.10684 Eigenvalues --- 0.11340 0.11666 0.13032 0.13634 0.14147 Eigenvalues --- 0.14318 0.14557 0.14658 0.14880 0.15118 Eigenvalues --- 0.15694 0.15756 0.15838 0.15895 0.16343 Eigenvalues --- 0.16736 0.17463 0.18422 0.18495 0.19352 Eigenvalues --- 0.19746 0.21173 0.21487 0.21613 0.22026 Eigenvalues --- 0.22226 0.22569 0.22956 0.23458 0.23631 Eigenvalues --- 0.24017 0.24718 0.25932 0.26105 0.26231 Eigenvalues --- 0.27478 0.28705 0.29473 0.29928 0.30586 Eigenvalues --- 0.31236 0.32379 0.32691 0.33607 0.33787 Eigenvalues --- 0.34254 0.34356 0.34744 0.34874 0.35051 Eigenvalues --- 0.35132 0.35250 0.35431 0.35512 0.35576 Eigenvalues --- 0.35684 0.35817 0.35998 0.36245 0.36508 Eigenvalues --- 0.37362 0.37563 0.37880 0.39411 0.39959 Eigenvalues --- 0.40801 0.41402 0.42605 0.43306 0.43783 Eigenvalues --- 0.44855 0.45393 0.45660 0.46722 0.47067 Eigenvalues --- 0.47926 0.48061 0.49040 0.50189 0.50722 Eigenvalues --- 0.51096 0.52620 0.52948 0.55299 0.61001 Eigenvalues --- 0.61568 0.64085 1.25645 Eigenvalue 1 is 3.66D-07 Eigenvector: D19 D33 D17 D30 D36 1 0.22725 0.22722 0.21678 0.20537 0.19593 D35 D18 D34 D76 D32 1 0.19225 0.18851 0.18273 0.17123 0.17040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 181 180 179 178 177 RFO step: Lambda=-8.10166790D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.34288 0.14848 0.08776 0.40390 0.01697 Iteration 1 RMS(Cart)= 0.00002856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 -0.00001 -0.00001 2.54011 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00001 0.00000 1.92878 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00001 0.00001 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 -0.00001 -0.00001 -3.11311 D5 1.26448 0.00000 0.00000 0.00001 0.00000 1.26449 D6 -0.84895 0.00000 0.00000 0.00001 0.00001 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94998 D8 0.00508 0.00000 0.00000 0.00001 0.00001 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 -0.00001 -0.00001 -0.00609 D11 -3.14014 0.00000 0.00000 -0.00001 -0.00001 -3.14015 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58259 0.00000 0.00000 -0.00002 -0.00002 -1.58261 D15 2.55898 0.00000 0.00000 -0.00001 -0.00001 2.55896 D16 0.51528 0.00000 0.00000 -0.00001 -0.00002 0.51526 D17 1.48602 0.00000 0.00000 -0.00003 -0.00003 1.48599 D18 -0.65561 0.00000 0.00000 -0.00002 -0.00002 -0.65563 D19 -2.69931 0.00000 0.00000 -0.00003 -0.00003 -2.69934 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 -0.00001 -0.00001 -3.13535 D24 0.00412 0.00000 0.00000 0.00001 0.00001 0.00413 D25 3.13783 0.00000 0.00000 0.00001 0.00001 3.13783 D26 -0.00853 0.00000 0.00000 -0.00001 -0.00002 -0.00854 D27 -3.13583 0.00000 0.00000 -0.00001 -0.00001 -3.13584 D28 0.01515 0.00000 0.00000 0.00002 0.00002 0.01517 D29 -3.13630 0.00000 0.00000 0.00001 0.00001 -3.13628 D30 0.95273 0.00000 0.00000 -0.00002 -0.00002 0.95270 D31 3.07486 0.00000 0.00000 -0.00002 -0.00002 3.07484 D32 -1.09202 0.00000 0.00000 -0.00002 -0.00002 -1.09204 D33 3.07682 0.00000 0.00000 -0.00003 -0.00003 3.07679 D34 -1.08424 0.00000 0.00000 -0.00002 -0.00003 -1.08426 D35 1.03208 0.00000 0.00000 -0.00003 -0.00003 1.03205 D36 -1.11122 0.00000 0.00000 -0.00002 -0.00003 -1.11124 D37 1.01091 0.00000 0.00000 -0.00002 -0.00002 1.01089 D38 3.12722 0.00000 0.00000 -0.00002 -0.00002 3.12720 D39 -1.04233 0.00000 0.00000 -0.00001 -0.00001 -1.04234 D40 1.08946 0.00000 0.00000 -0.00001 -0.00001 1.08945 D41 -3.13060 0.00000 0.00000 -0.00001 -0.00002 -3.13061 D42 3.12830 0.00000 0.00000 -0.00001 -0.00001 3.12829 D43 -1.02310 0.00000 0.00000 -0.00001 -0.00001 -1.02311 D44 1.04003 0.00000 0.00000 -0.00001 -0.00001 1.04001 D45 1.02373 0.00000 0.00000 -0.00001 -0.00001 1.02372 D46 -3.12767 0.00000 0.00000 -0.00001 -0.00001 -3.12768 D47 -1.06454 0.00000 0.00000 -0.00001 -0.00001 -1.06455 D48 -0.02879 0.00000 0.00000 -0.00002 -0.00001 -0.02880 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 -0.00002 -0.00002 2.04344 D51 -1.06625 0.00000 0.00000 -0.00001 -0.00001 -1.06626 D52 -2.13104 0.00000 0.00000 -0.00002 -0.00002 -2.13106 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04243 D54 1.00705 0.00000 0.00000 0.00001 0.00001 1.00706 D55 3.10352 0.00000 0.00000 0.00001 0.00001 3.10353 D56 -1.08916 0.00000 0.00000 0.00001 0.00001 -1.08915 D57 -1.13154 0.00000 0.00000 0.00001 0.00001 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00001 0.96494 D59 3.05543 0.00000 0.00000 0.00001 0.00001 3.05544 D60 3.08502 0.00000 0.00000 0.00001 0.00001 3.08503 D61 -1.10170 0.00000 0.00000 0.00001 0.00001 -1.10169 D62 0.98880 0.00000 0.00000 0.00001 0.00001 0.98882 D63 2.36968 0.00000 0.00001 0.00000 0.00001 2.36968 D64 -0.78751 0.00000 0.00000 0.00000 0.00000 -0.78751 D65 -1.76457 0.00000 0.00001 0.00001 0.00001 -1.76456 D66 1.36143 0.00000 0.00000 0.00000 0.00000 1.36144 D67 0.30965 0.00000 0.00001 0.00001 0.00001 0.30966 D68 -2.84754 0.00000 0.00000 0.00000 0.00000 -2.84753 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13763 0.00000 0.00000 -0.00001 -0.00001 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00001 0.00001 -0.02643 D73 2.83197 0.00000 0.00000 -0.00001 -0.00001 2.83195 D74 -0.30741 0.00000 0.00000 -0.00002 -0.00002 -0.30743 D75 -0.32082 0.00000 0.00000 -0.00002 -0.00002 -0.32084 D76 2.82299 0.00000 0.00000 -0.00002 -0.00002 2.82297 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 -0.00001 -0.00001 -0.02754 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13624 0.00000 0.00000 0.00000 0.00001 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 -0.00001 0.00727 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00001 0.00001 -3.10966 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 -0.00001 0.00000 0.00175 D104 3.13862 0.00000 0.00000 -0.00001 -0.00001 3.13862 D105 -0.02213 0.00000 0.00000 0.00000 0.00000 -0.02213 D106 3.10873 0.00000 0.00000 -0.00001 -0.00001 3.10872 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 0.00000 0.00001 0.00001 0.00234 D112 -3.13727 0.00000 0.00000 0.00001 0.00001 -3.13726 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 -0.00001 -0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.437362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927697 6.677282 2 9 0 -2.006974 10.812342 2.835630 3 9 0 2.412125 9.469380 -0.000032 4 8 0 1.072981 8.393446 4.471301 5 7 0 1.117229 11.169752 5.084411 6 7 0 2.151805 10.906613 5.914642 7 7 0 2.699553 12.550970 4.462284 8 7 0 -0.511405 7.358175 6.486230 9 7 0 3.789824 4.281861 11.978550 10 6 0 3.071505 11.759426 5.503048 11 6 0 1.463959 12.145395 4.227269 12 6 0 -0.104899 10.396169 5.145331 13 6 0 -0.064486 9.169038 4.193469 14 6 0 -1.365212 8.319481 4.372188 15 6 0 -1.373806 7.104285 3.433552 16 6 0 -1.499408 7.859327 5.800382 17 6 0 -2.209268 7.235638 8.040555 18 6 0 -0.890955 7.007082 7.765333 19 6 0 2.997869 4.744211 11.268398 20 6 0 0.109681 6.428945 8.681387 21 6 0 -0.108380 6.398436 10.064217 22 6 0 0.832847 5.843591 10.916349 23 6 0 2.017521 5.316134 10.389594 24 6 0 2.251270 5.348860 9.010502 25 6 0 1.300582 5.902539 8.167317 26 6 0 0.062491 9.652375 2.751387 27 6 0 1.188029 9.325436 1.997191 28 6 0 1.313325 9.799635 0.701617 29 6 0 0.353022 10.600209 0.105818 30 6 0 -0.775529 10.932537 0.846852 31 6 0 -0.899220 10.457730 2.141291 32 1 0 4.042613 11.816769 5.974082 33 1 0 0.794431 12.524800 3.468843 34 1 0 0.904582 7.946461 5.320450 35 1 0 -2.219799 8.957092 4.135879 36 1 0 -2.757781 7.022022 8.945774 37 1 0 -1.011541 6.825574 10.485845 38 1 0 0.658272 5.825449 11.985906 39 1 0 3.169973 4.940344 8.605388 40 1 0 1.475387 5.924187 7.098162 41 1 0 1.961331 8.705416 2.430218 42 1 0 0.485534 10.953725 -0.909418 43 1 0 -1.558847 11.555804 0.432514 44 1 0 -0.946234 11.045183 4.900722 45 1 0 -0.210285 10.061483 6.177641 46 1 0 -0.494657 6.482330 3.614678 47 1 0 -2.270435 6.502960 3.599952 48 1 0 -1.365072 7.426696 2.389979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904237 0.000000 3 F 8.727985 5.419683 0.000000 4 O 4.649167 4.244125 4.789965 0.000000 5 N 5.471874 3.865928 5.515395 2.843543 0.000000 6 N 5.993635 5.175388 6.092354 3.092427 1.352359 7 N 7.660615 5.274488 5.430569 4.464396 2.190560 8 N 2.553179 5.243555 7.421308 2.764418 4.375576 9 N 9.348853 12.642904 13.126112 8.980264 10.105194 10 C 7.268983 5.814038 5.996915 4.048262 2.083787 11 C 6.607210 3.970021 5.092166 3.780150 1.344170 12 C 4.096442 3.020894 5.802509 2.419219 1.447667 13 C 4.035583 2.883996 4.879473 1.404480 2.488590 14 C 2.848922 2.997870 5.891252 2.441327 3.846273 15 C 3.717699 3.808949 5.631736 2.953917 5.045653 16 C 1.733256 4.215172 7.178939 2.944304 4.279991 17 C 1.718009 6.318621 9.539283 4.985303 5.939833 18 C 2.539608 6.326727 8.790571 4.077952 5.343030 19 C 8.191604 11.531793 12.233063 7.951266 9.114060 20 C 3.986072 7.607054 9.482222 4.744685 6.035614 21 C 4.704305 8.679844 10.820016 6.054452 7.004715 22 C 6.078619 9.902075 11.610678 6.935277 7.903187 23 C 6.760618 10.171885 11.195959 6.737076 7.951122 24 C 6.292516 9.279619 9.909303 5.591263 7.112175 25 C 4.975495 7.966993 8.981285 4.462841 6.105855 26 C 5.265230 2.373880 3.622785 2.358834 2.976223 27 C 6.429400 3.622418 2.346920 2.646330 3.596865 28 C 7.599762 4.074797 1.344895 4.030589 4.596146 29 C 7.843578 3.614755 2.351571 4.944248 5.069001 30 C 6.923854 2.342251 3.608210 4.795895 4.647118 31 C 5.599984 1.354613 4.065354 3.685077 3.637993 32 H 8.069570 6.888850 6.622596 4.774537 3.125383 33 H 6.765456 3.343851 4.897512 4.260352 2.133170 34 H 4.126959 4.781711 5.735809 0.974273 3.238910 35 H 2.848874 2.275499 6.230804 3.357470 4.114770 36 H 2.453893 7.229392 10.618142 6.047847 6.865093 37 H 4.432342 8.683950 11.343052 6.555776 7.251140 38 H 6.777320 10.756402 12.649780 7.952099 8.740872 39 H 7.114985 9.724775 9.753961 5.780308 7.444230 40 H 4.914964 7.361390 7.989382 3.627612 5.630224 41 H 6.571675 4.511201 2.587077 2.247780 3.718898 42 H 8.877749 4.500885 2.596539 5.987676 6.030894 43 H 7.363208 2.555097 4.506537 5.765313 5.380573 44 H 4.130831 2.333236 6.146473 3.360557 2.075365 45 H 3.541990 3.867934 6.737304 2.709375 2.045900 46 H 4.208313 4.652206 5.517063 2.616038 5.170127 47 H 3.467248 4.384561 6.609531 3.938479 5.954732 48 H 4.613223 3.474657 4.914461 3.348225 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473345 6.432086 0.000000 9 N 9.129152 11.227693 7.624294 0.000000 10 C 1.320056 1.359440 5.759766 9.917766 0.000000 11 C 2.203393 1.321520 5.649995 11.283933 2.088250 12 C 2.438259 3.602037 3.345544 9.962254 3.475051 13 C 3.300537 4.376030 2.955624 9.967331 4.273119 14 C 4.630532 5.868213 2.474322 10.036609 5.726825 15 C 5.748342 6.878730 3.182301 10.375266 6.761209 16 C 4.757139 6.436870 1.302954 8.885043 6.016015 17 C 6.083956 8.071759 2.305141 7.760265 7.402038 18 C 5.281078 7.384888 1.379648 6.862049 6.588156 19 C 8.206931 10.361354 6.482048 1.159860 9.080635 20 C 5.645765 7.873211 2.463317 5.387458 6.876647 21 C 6.530778 8.781788 3.726328 4.831206 7.723739 22 C 7.238157 9.493602 4.871030 3.508701 8.325415 23 C 7.162170 9.377688 5.079533 2.595295 8.155074 24 C 6.362615 8.529809 4.247549 3.509265 7.353257 25 C 5.553367 7.738606 2.868489 4.832020 6.673652 26 C 3.993060 4.275876 4.420607 11.308225 4.589713 27 C 4.333059 4.331912 5.187452 11.481920 4.665064 28 C 5.394819 4.861491 6.538510 12.796409 5.475921 29 C 6.088673 5.318879 7.208861 13.881458 6.153375 30 C 5.852560 5.269428 6.681947 13.747313 6.096194 31 C 4.873236 4.766532 5.351274 12.525979 5.363066 32 H 2.099302 2.151371 6.393781 9.638068 1.080839 33 H 3.231552 2.148744 6.124038 12.220210 3.147833 34 H 3.266669 5.015962 1.926173 8.129219 4.389488 35 H 5.106423 6.101027 3.316518 10.930729 6.141671 36 H 6.955706 8.969585 3.347919 7.718636 8.262926 37 H 6.896197 9.101410 4.065799 5.634869 8.114335 38 H 8.056619 10.295841 5.827849 3.491323 9.113903 39 H 6.623680 8.678032 4.887667 3.492282 7.492269 40 H 5.165542 7.236069 2.525495 5.645533 6.256357 41 H 4.125865 4.411638 4.937684 10.680911 4.472332 42 H 7.024704 6.025633 8.283567 14.883944 6.961043 43 H 6.651625 5.946711 7.440746 14.657062 6.869639 44 H 3.262681 3.968802 4.036947 10.875128 4.124945 45 H 2.522476 4.196087 2.737476 9.113476 3.756093 46 H 5.645164 6.910124 3.002199 9.651590 6.643132 47 H 6.656287 7.875457 3.486572 10.576433 7.732305 48 H 6.074660 6.861036 4.184819 11.331532 6.938802 11 12 13 14 15 11 C 0.000000 12 C 2.522686 0.000000 13 C 3.346040 1.553552 0.000000 14 C 4.760549 2.549269 1.563834 0.000000 15 C 5.839151 3.921328 2.560274 1.535517 0.000000 16 C 5.443033 2.968049 2.521213 1.506483 2.487519 17 C 7.220765 4.774897 4.810218 3.917150 4.683986 18 C 6.668266 4.355251 4.256209 3.668889 4.359693 19 C 10.329951 8.891780 8.888854 8.909363 9.277193 20 C 7.372315 5.318704 5.261164 4.931393 5.495142 21 C 8.340848 6.338558 6.491829 6.137527 6.787138 22 C 9.211668 7.410128 7.553868 7.333999 7.902590 23 C 9.215177 7.603534 7.587594 7.528091 7.942614 24 C 8.348178 6.779854 6.569650 6.589195 6.879322 25 C 7.384031 5.594684 5.322114 5.229825 5.568220 26 C 3.218305 2.512412 1.526217 2.538097 3.003508 27 C 3.605767 3.567760 2.533158 3.629269 3.682342 28 C 4.237393 4.702531 3.806448 4.778964 4.684982 29 C 4.539618 5.064386 4.351029 5.133805 5.126132 30 C 4.232440 4.383418 3.849072 4.427616 4.658805 31 C 3.575490 3.107891 2.562995 3.125085 3.625019 32 H 3.131902 4.461703 5.200896 6.636389 7.615733 33 H 1.080475 2.854904 3.538921 4.812982 5.838192 34 H 4.374814 2.655332 1.924545 2.488033 3.075825 35 H 4.872751 2.750043 2.166475 1.092112 2.154497 36 H 8.144712 5.732890 5.869236 4.953821 5.683903 37 H 8.578949 6.487854 6.781057 6.303463 7.067090 38 H 10.039287 8.262408 8.510231 8.263376 8.882990 39 H 8.601812 7.243122 6.914377 7.064450 7.216402 40 H 6.851684 5.129277 4.619254 4.608402 4.789561 41 H 3.912828 3.807859 2.725424 3.871186 3.833203 42 H 5.363109 6.108965 5.433883 6.185455 6.093990 43 H 4.887243 5.066494 4.698356 5.102187 5.371824 44 H 2.733686 1.090365 2.190344 2.807907 4.226829 45 H 3.309038 1.090314 2.180517 2.761899 4.198670 46 H 6.023433 4.220538 2.781806 2.169518 1.092034 47 H 6.795315 4.715381 3.510905 2.171527 1.092348 48 H 5.800446 4.242378 2.824864 2.173986 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226560 1.365992 0.000000 19 C 7.734898 6.613657 5.702193 0.000000 20 C 3.596575 2.537508 1.474676 4.227598 0.000000 21 C 4.716932 3.034773 2.503546 3.719583 1.400250 22 C 5.972916 4.411627 3.775461 2.453548 2.420881 23 C 6.316446 5.202713 4.266765 1.435435 2.792163 24 C 5.538493 4.939345 3.764801 2.453793 2.421013 25 C 4.155881 3.756630 2.486853 3.720109 1.399862 26 C 3.866642 6.243140 5.748590 10.258947 6.749639 27 C 4.882218 7.240934 6.555028 10.498496 7.364167 28 C 6.137888 8.534796 7.909063 11.834351 8.745687 29 C 6.585742 8.991424 8.551386 12.879872 9.539342 30 C 5.874188 8.214136 7.955369 12.694193 9.079971 31 C 4.527789 6.848315 6.598249 11.451449 7.747377 32 H 6.812160 8.021414 7.119112 8.896198 7.199034 33 H 5.697755 7.609073 7.193439 11.235024 8.049779 34 H 2.452977 4.195271 3.175505 7.072081 3.772349 35 H 2.120052 4.267318 4.329122 9.790059 5.699092 36 H 3.489710 1.079778 2.208779 6.611392 2.940065 37 H 4.822885 2.753570 2.729226 4.584739 2.161140 38 H 6.859515 5.077126 4.648612 2.675371 3.403675 39 H 6.179938 5.875682 4.633382 2.675763 3.403982 40 H 3.778677 4.023020 2.686513 4.593601 2.150938 41 H 4.904140 7.143530 6.283576 9.740584 6.905653 42 H 7.650929 10.059231 9.629227 13.898528 10.611241 43 H 6.517783 8.773208 8.654894 13.585943 9.854571 44 H 3.356348 5.095727 4.951294 9.788028 6.059541 45 H 2.579468 3.930875 3.509052 8.030034 4.423399 46 H 2.771813 4.805803 4.202422 8.590589 5.102902 47 H 2.697426 4.501057 4.416730 9.468542 5.611721 48 H 3.440358 5.716483 5.412512 10.249746 6.538517 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399691 0.000000 24 C 2.789243 2.426713 1.399144 0.000000 25 C 2.414398 2.789162 2.407569 1.386121 0.000000 26 C 8.005923 9.042505 8.998185 7.904905 6.702719 27 C 8.678992 9.581272 9.337825 8.132046 7.056865 28 C 10.062190 10.964574 10.698344 9.472419 8.421650 29 C 10.818387 11.820458 11.681098 10.510634 9.378366 30 C 10.293832 11.396448 11.419678 10.343314 9.121421 31 C 8.937340 10.064392 10.147802 9.122072 7.867775 32 H 7.957278 8.390915 8.115171 7.366315 6.878018 33 H 9.046898 10.005267 10.067652 9.182946 8.135490 34 H 5.091738 5.978402 5.818374 4.709308 3.526908 35 H 6.793379 8.061471 8.385726 7.534703 6.162456 36 H 2.942635 4.261980 5.272398 5.281501 4.281302 37 H 1.084397 2.133399 3.385689 3.873404 3.401981 38 H 2.146848 1.083862 2.157584 3.408490 3.872999 39 H 3.873217 3.408600 2.157024 1.083982 2.147638 40 H 3.395690 3.872713 3.390747 2.142439 1.083568 41 H 8.239163 9.026514 8.651131 7.392610 6.419269 42 H 11.896388 12.887314 12.719948 11.529838 10.419496 43 H 11.021434 12.176222 12.282807 11.252779 9.998146 44 H 6.996851 8.149200 8.469567 7.717670 6.493505 45 H 5.341701 6.429160 6.724731 6.024382 4.851633 46 H 6.461641 7.448802 7.319190 6.159529 4.928038 47 H 6.817048 7.974635 8.117535 7.145056 5.828679 48 H 7.844139 8.946287 8.938134 7.824747 6.542660 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405790 1.385307 0.000000 29 C 2.825214 2.428904 1.384947 0.000000 30 C 2.443020 2.785967 2.380729 1.390395 0.000000 31 C 1.394884 2.378962 2.720497 2.394067 1.384310 32 H 5.559832 5.492818 6.270306 7.037729 7.091181 33 H 3.049804 3.543531 3.918331 3.899850 3.446000 34 H 3.196771 3.609150 4.993490 5.876988 5.634936 35 H 2.758457 4.040167 4.998700 5.055752 4.099512 36 H 7.296789 8.316125 9.604955 10.031219 9.209452 37 H 8.304589 9.118369 10.487190 11.129010 10.480126 38 H 10.013823 10.597403 11.981586 12.807341 12.337611 39 H 8.131974 8.174680 9.462000 10.593016 10.567320 40 H 5.898314 6.137668 7.480718 8.486327 8.320400 41 H 2.146037 1.081634 2.145993 3.402901 3.867495 42 H 3.908192 3.404879 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377265 2.162206 1.083386 44 H 2.752651 3.992882 4.928436 4.987702 4.059027 45 H 3.461357 4.469139 5.690060 6.121647 5.430980 46 H 3.332397 3.678443 4.770664 5.476092 5.248247 47 H 4.010165 4.743014 5.666723 5.989904 5.425445 48 H 2.668745 3.205904 3.956668 4.270881 3.875529 31 32 33 34 35 31 C 0.000000 32 H 6.399921 0.000000 33 H 2.983895 4.162718 0.000000 34 H 4.434775 5.025312 4.939815 0.000000 35 H 2.823867 7.125626 4.717951 3.490894 0.000000 36 H 7.845976 8.835492 8.537890 5.235500 5.212390 37 H 9.101470 8.415016 9.218516 5.622207 6.806271 38 H 10.990916 9.137379 10.836983 6.999118 8.928236 39 H 9.422549 7.414208 9.463153 4.995954 8.072200 40 H 7.124769 6.525084 7.563316 2.752393 5.623880 41 H 3.367021 5.154729 4.126511 3.169571 4.522662 42 H 3.386795 7.796168 4.661852 6.930404 6.063035 43 H 2.135602 7.883745 3.961839 6.556505 4.572207 44 H 2.821662 5.161012 2.696194 3.633699 2.562631 45 H 4.113850 4.605389 3.796705 2.539886 3.070280 46 H 4.258913 7.389848 6.180167 2.647869 3.061406 47 H 4.432621 8.586480 6.758192 3.889029 2.512478 48 H 3.076692 7.833364 5.640751 3.742879 2.474032 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726902 2.457378 0.000000 39 H 6.291861 4.957345 4.303481 0.000000 40 H 4.747486 4.298105 4.956558 2.472105 0.000000 41 H 8.219265 8.790046 10.064956 7.332756 5.455371 42 H 11.095143 12.212079 13.878704 11.571452 9.507754 43 H 9.719477 11.124032 13.085620 11.529177 9.238644 44 H 5.985814 7.000211 8.945383 8.242377 6.075985 45 H 4.836386 5.447361 7.241154 6.598952 4.561367 46 H 5.816664 6.899125 8.475741 6.380786 4.040700 47 H 5.393028 7.007455 8.908455 7.556071 5.157871 48 H 6.714302 8.125846 9.936786 8.085783 5.700238 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475695 5.984652 4.538823 0.000000 45 H 4.538504 7.176814 6.087536 1.771950 0.000000 46 H 3.518087 6.435961 6.082664 4.762086 4.411347 47 H 4.911918 6.909348 6.005852 4.906863 4.853019 48 H 3.563945 5.172108 4.573703 4.424105 4.756261 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774636 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729732 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765689517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341126871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000044 0.000002 -0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3641 3536. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3641 3536. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000405 0.000002230 0.000001158 2 9 -0.000000290 0.000001984 0.000001153 3 9 -0.000002643 -0.000000045 0.000000010 4 8 -0.000001757 -0.000000225 -0.000001256 5 7 0.000001584 -0.000002666 0.000002125 6 7 0.000002710 -0.000000554 -0.000000072 7 7 0.000003242 -0.000002584 0.000000037 8 7 0.000001954 0.000001913 -0.000000129 9 7 -0.000000101 -0.000002998 -0.000002180 10 6 0.000000562 -0.000001861 -0.000001093 11 6 0.000002901 0.000002347 -0.000000739 12 6 0.000002274 0.000000181 0.000000096 13 6 0.000001236 -0.000000422 0.000000522 14 6 -0.000001628 0.000000085 0.000001599 15 6 -0.000001428 0.000000504 0.000000501 16 6 -0.000000245 0.000000458 0.000000553 17 6 -0.000000449 0.000002680 0.000000385 18 6 -0.000000029 -0.000000767 0.000000025 19 6 0.000000121 -0.000002776 -0.000001463 20 6 -0.000000449 -0.000000808 0.000000214 21 6 0.000000695 0.000000260 0.000000533 22 6 0.000000798 -0.000001302 -0.000000802 23 6 -0.000001038 -0.000001565 -0.000000721 24 6 -0.000000069 -0.000001265 -0.000001750 25 6 0.000000351 -0.000001709 -0.000000406 26 6 -0.000000866 0.000001697 0.000000004 27 6 -0.000001373 0.000000027 -0.000000240 28 6 0.000001061 -0.000000963 -0.000001209 29 6 -0.000001738 0.000001069 0.000000986 30 6 -0.000000685 0.000001492 0.000000049 31 6 0.000001195 0.000000678 0.000001663 32 1 0.000001365 -0.000002488 -0.000001101 33 1 0.000000494 0.000000427 -0.000000326 34 1 -0.000000693 -0.000000528 -0.000000108 35 1 0.000000180 0.000001195 0.000001064 36 1 0.000000034 0.000001201 0.000001449 37 1 0.000000668 -0.000000034 0.000000104 38 1 0.000000714 -0.000001051 -0.000000757 39 1 -0.000001357 -0.000002131 -0.000001660 40 1 -0.000001080 -0.000000817 -0.000001551 41 1 -0.000001043 -0.000001023 -0.000000604 42 1 -0.000000759 0.000000790 0.000000070 43 1 0.000000178 0.000001855 0.000001183 44 1 0.000000465 0.000001587 0.000001022 45 1 0.000001514 0.000000526 0.000000241 46 1 -0.000002245 0.000001229 0.000000213 47 1 -0.000001875 0.000002139 0.000000781 48 1 -0.000002052 0.000002028 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003242 RMS 0.000001308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002621 RMS 0.000000463 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 DE= 1.43D-10 DEPred=-1.44D-11 R=-9.97D+00 Trust test=-9.97D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00319 0.00335 0.00440 0.00480 Eigenvalues --- 0.00559 0.00725 0.00844 0.00968 0.01192 Eigenvalues --- 0.01454 0.01523 0.01537 0.01702 0.01867 Eigenvalues --- 0.01901 0.01983 0.02025 0.02071 0.02125 Eigenvalues --- 0.02162 0.02215 0.02263 0.02291 0.02306 Eigenvalues --- 0.02395 0.02456 0.02506 0.02680 0.02734 Eigenvalues --- 0.02768 0.03034 0.03163 0.03591 0.04403 Eigenvalues --- 0.04765 0.05071 0.05348 0.05411 0.05512 Eigenvalues --- 0.05564 0.05751 0.06314 0.06833 0.06917 Eigenvalues --- 0.07006 0.07958 0.08466 0.08871 0.11035 Eigenvalues --- 0.11501 0.12366 0.12808 0.13547 0.13927 Eigenvalues --- 0.14166 0.14441 0.14689 0.14913 0.15393 Eigenvalues --- 0.15547 0.15701 0.15861 0.15925 0.16196 Eigenvalues --- 0.17171 0.17399 0.18189 0.18502 0.19430 Eigenvalues --- 0.20548 0.20809 0.21245 0.21973 0.22025 Eigenvalues --- 0.22311 0.22516 0.23136 0.23246 0.23745 Eigenvalues --- 0.24237 0.24522 0.25085 0.25389 0.26977 Eigenvalues --- 0.27655 0.28481 0.28830 0.29646 0.30150 Eigenvalues --- 0.31095 0.31679 0.32113 0.33252 0.33767 Eigenvalues --- 0.34272 0.34493 0.34681 0.34745 0.34966 Eigenvalues --- 0.35179 0.35374 0.35465 0.35528 0.35605 Eigenvalues --- 0.35695 0.35919 0.36006 0.36159 0.36643 Eigenvalues --- 0.36917 0.37405 0.38191 0.39199 0.40224 Eigenvalues --- 0.40773 0.40843 0.42758 0.43409 0.44039 Eigenvalues --- 0.44374 0.45381 0.45664 0.46406 0.46549 Eigenvalues --- 0.47781 0.47945 0.49188 0.49981 0.50688 Eigenvalues --- 0.50882 0.51387 0.52680 0.53841 0.60932 Eigenvalues --- 0.61014 0.63874 1.25175 Eigenvalue 1 is 4.37D-06 Eigenvector: D54 D57 D60 D55 D56 1 -0.29533 -0.26480 -0.25240 -0.24833 -0.23368 D58 D61 D59 D62 D32 1 -0.21780 -0.20539 -0.20315 -0.19075 0.16912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 182 181 180 179 178 RFO step: Lambda=-1.05913618D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01096 0.13882 0.21330 0.11298 0.52393 Iteration 1 RMS(Cart)= 0.00003352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54011 0.00000 0.00001 0.00000 0.00001 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 -0.00001 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00001 0.00001 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00001 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25551 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 -0.00001 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00001 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00001 0.00000 1.86030 A18 1.93134 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91788 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89709 0.00000 0.00000 -0.00001 -0.00001 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00001 1.91353 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 -0.00001 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92878 0.00000 -0.00001 -0.00001 -0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00001 1.89867 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 -0.00001 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 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 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 -0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00002 0.00002 3.14152 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11311 0.00000 0.00001 0.00000 0.00000 -3.11310 D5 1.26449 0.00000 -0.00001 -0.00001 -0.00001 1.26447 D6 -0.84895 0.00000 -0.00001 -0.00001 -0.00001 -0.84896 D7 -2.94998 0.00000 0.00000 0.00000 -0.00001 -2.94999 D8 0.00508 0.00000 -0.00001 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00001 0.00000 0.00001 3.08668 D10 -0.00609 0.00000 0.00001 0.00000 0.00000 -0.00609 D11 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 -0.00001 -3.08133 D13 0.06781 0.00000 -0.00001 0.00001 0.00000 0.06781 D14 -1.58261 0.00000 0.00001 -0.00001 0.00001 -1.58260 D15 2.55896 0.00000 0.00001 0.00000 0.00001 2.55897 D16 0.51526 0.00000 0.00001 0.00001 0.00002 0.51528 D17 1.48599 0.00000 0.00003 -0.00001 0.00002 1.48601 D18 -0.65563 0.00000 0.00002 0.00000 0.00002 -0.65561 D19 -2.69934 0.00000 0.00003 0.00001 0.00003 -2.69930 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 -0.00001 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13535 0.00000 0.00001 0.00000 0.00001 -3.13534 D24 0.00413 0.00000 -0.00001 0.00000 0.00000 0.00412 D25 3.13783 0.00000 -0.00001 0.00000 -0.00001 3.13782 D26 -0.00854 0.00000 0.00001 0.00000 0.00001 -0.00853 D27 -3.13584 0.00000 0.00001 0.00000 0.00001 -3.13583 D28 0.01517 0.00000 -0.00002 0.00000 -0.00001 0.01516 D29 -3.13628 0.00000 -0.00001 0.00001 -0.00001 -3.13629 D30 0.95270 0.00000 0.00002 0.00002 0.00004 0.95274 D31 3.07484 0.00000 0.00002 0.00001 0.00003 3.07487 D32 -1.09204 0.00000 0.00002 0.00002 0.00004 -1.09200 D33 3.07679 0.00000 0.00003 0.00001 0.00004 3.07683 D34 -1.08426 0.00000 0.00002 0.00001 0.00003 -1.08423 D35 1.03205 0.00000 0.00002 0.00001 0.00004 1.03208 D36 -1.11124 0.00000 0.00002 0.00000 0.00003 -1.11122 D37 1.01089 0.00000 0.00002 0.00000 0.00002 1.01091 D38 3.12720 0.00000 0.00002 0.00000 0.00002 3.12722 D39 -1.04234 0.00000 0.00001 0.00000 0.00001 -1.04233 D40 1.08945 0.00000 0.00001 0.00000 0.00001 1.08946 D41 -3.13061 0.00000 0.00001 0.00000 0.00001 -3.13060 D42 3.12829 0.00000 0.00001 0.00000 0.00001 3.12830 D43 -1.02311 0.00000 0.00001 0.00000 0.00001 -1.02310 D44 1.04001 0.00000 0.00001 0.00000 0.00001 1.04003 D45 1.02372 0.00000 0.00001 0.00000 0.00000 1.02372 D46 -3.12768 0.00000 0.00001 0.00000 0.00000 -3.12767 D47 -1.06455 0.00000 0.00001 0.00000 0.00001 -1.06455 D48 -0.02880 0.00000 0.00002 -0.00001 0.00001 -0.02879 D49 -3.13850 0.00000 0.00000 -0.00001 0.00000 -3.13850 D50 2.04344 0.00000 0.00002 -0.00001 0.00002 2.04345 D51 -1.06626 0.00000 0.00001 -0.00001 0.00000 -1.06626 D52 -2.13106 0.00000 0.00002 0.00000 0.00002 -2.13104 D53 1.04243 0.00000 0.00001 0.00000 0.00001 1.04244 D54 1.00706 0.00000 -0.00001 -0.00003 -0.00003 1.00703 D55 3.10353 0.00000 0.00000 -0.00002 -0.00003 3.10350 D56 -1.08915 0.00000 -0.00001 -0.00002 -0.00003 -1.08918 D57 -1.13153 0.00000 -0.00001 -0.00002 -0.00003 -1.13156 D58 0.96494 0.00000 0.00000 -0.00002 -0.00002 0.96491 D59 3.05544 0.00000 0.00000 -0.00002 -0.00002 3.05542 D60 3.08503 0.00000 -0.00001 -0.00002 -0.00003 3.08500 D61 -1.10169 0.00000 -0.00001 -0.00002 -0.00003 -1.10172 D62 0.98882 0.00000 -0.00001 -0.00002 -0.00003 0.98879 D63 2.36968 0.00000 0.00000 0.00000 0.00000 2.36968 D64 -0.78751 0.00000 0.00000 0.00000 0.00000 -0.78750 D65 -1.76456 0.00000 0.00000 0.00000 -0.00001 -1.76456 D66 1.36144 0.00000 0.00000 0.00000 0.00000 1.36143 D67 0.30966 0.00000 0.00000 0.00000 0.00000 0.30965 D68 -2.84753 0.00000 0.00000 0.00000 0.00000 -2.84754 D69 -0.01467 0.00000 0.00001 -0.00001 0.00001 -0.01466 D70 3.13763 0.00000 0.00001 -0.00001 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02643 0.00000 -0.00001 0.00000 -0.00001 -0.02644 D73 2.83195 0.00000 0.00001 -0.00001 0.00001 2.83196 D74 -0.30743 0.00000 0.00002 0.00000 0.00001 -0.30741 D75 -0.32084 0.00000 0.00002 -0.00001 0.00001 -0.32082 D76 2.82297 0.00000 0.00002 0.00000 0.00002 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02754 0.00000 0.00001 0.00001 0.00001 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 0.00000 0.00000 0.00001 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 -0.00001 -3.13624 D82 -0.00115 0.00000 0.00000 0.00000 -0.00001 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 -0.00001 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 -0.00001 0.00000 0.00000 -3.10966 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00175 0.00000 0.00001 0.00000 0.00001 0.00176 D104 3.13862 0.00000 0.00001 0.00000 0.00001 3.13863 D105 -0.02213 0.00000 0.00000 0.00001 0.00001 -0.02213 D106 3.10872 0.00000 0.00001 0.00000 0.00001 3.10873 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 3.13917 0.00000 0.00000 -0.00001 -0.00001 3.13916 D110 -0.00043 0.00000 0.00000 -0.00001 -0.00001 -0.00044 D111 0.00234 0.00000 -0.00001 0.00000 -0.00001 0.00233 D112 -3.13726 0.00000 -0.00001 0.00000 -0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00068 0.00000 0.00000 0.00000 0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00001 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00001 -0.00001 -0.00001 3.13175 D122 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00071 D123 -0.00874 0.00000 0.00001 -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 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.714570D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927716 6.677283 2 9 0 -2.006947 10.812378 2.835638 3 9 0 2.412121 9.469335 -0.000034 4 8 0 1.072980 8.393420 4.471296 5 7 0 1.117236 11.169764 5.084404 6 7 0 2.151847 10.906635 5.914597 7 7 0 2.699504 12.551037 4.462252 8 7 0 -0.511402 7.358180 6.486239 9 7 0 3.789832 4.281839 11.978523 10 6 0 3.071508 11.759481 5.502986 11 6 0 1.463914 12.145438 4.227271 12 6 0 -0.104875 10.396158 5.145348 13 6 0 -0.064476 9.169031 4.193477 14 6 0 -1.365206 8.319482 4.372196 15 6 0 -1.373800 7.104287 3.433558 16 6 0 -1.499402 7.859332 5.800389 17 6 0 -2.209275 7.235649 8.040558 18 6 0 -0.890963 7.007080 7.765341 19 6 0 2.997859 4.744194 11.268393 20 6 0 0.109668 6.428935 8.681393 21 6 0 -0.108399 6.398412 10.064222 22 6 0 0.832828 5.843562 10.916353 23 6 0 2.017508 5.316121 10.389597 24 6 0 2.251265 5.348865 9.010507 25 6 0 1.300575 5.902544 8.167322 26 6 0 0.062501 9.652372 2.751393 27 6 0 1.188026 9.325406 1.997191 28 6 0 1.313329 9.799603 0.701617 29 6 0 0.353035 10.600193 0.105821 30 6 0 -0.775508 10.932538 0.846855 31 6 0 -0.899199 10.457740 2.141298 32 1 0 4.042627 11.816840 5.973996 33 1 0 0.794345 12.524847 3.468880 34 1 0 0.904590 7.946435 5.320448 35 1 0 -2.219791 8.957092 4.135887 36 1 0 -2.757791 7.022031 8.945778 37 1 0 -1.011569 6.825534 10.485847 38 1 0 0.658248 5.825406 11.985907 39 1 0 3.169973 4.940363 8.605394 40 1 0 1.475381 5.924208 7.098166 41 1 0 1.961315 8.705367 2.430215 42 1 0 0.485553 10.953704 -0.909416 43 1 0 -1.558817 11.555817 0.432519 44 1 0 -0.946229 11.045160 4.900766 45 1 0 -0.210236 10.061470 6.177660 46 1 0 -0.494633 6.482351 3.614666 47 1 0 -2.270414 6.502947 3.599971 48 1 0 -1.365090 7.426710 2.389990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904246 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649163 4.244135 4.789957 0.000000 5 N 5.471876 3.865901 5.515406 2.843580 0.000000 6 N 5.993677 5.175368 6.092326 3.092462 1.352360 7 N 7.660616 5.274418 5.430605 4.464465 2.190562 8 N 2.553183 5.243570 7.421301 2.764414 4.375588 9 N 9.348858 12.642900 13.126083 8.980248 10.105204 10 C 7.269014 5.813988 5.996899 4.048317 2.083785 11 C 6.607194 3.969957 5.092222 3.780213 1.344174 12 C 4.096434 3.020907 5.802520 2.419225 1.447666 13 C 4.035577 2.884009 4.879472 1.404479 2.488599 14 C 2.848917 2.997894 5.891244 2.441319 3.846279 15 C 3.717701 3.808979 5.631714 2.953894 5.045656 16 C 1.733258 4.215190 7.178930 2.944298 4.279999 17 C 1.718010 6.318633 9.539276 4.985305 5.939847 18 C 2.539610 6.326743 8.790569 4.077958 5.343053 19 C 8.191606 11.531795 12.233050 7.951261 9.114078 20 C 3.986074 7.607068 9.482221 4.744691 6.035643 21 C 4.704310 8.679862 10.820021 6.054465 7.004753 22 C 6.078624 9.902091 11.610681 6.935287 7.903223 23 C 6.760620 10.171891 11.195952 6.737076 7.951144 24 C 6.292516 9.279619 9.909288 5.591252 7.112184 25 C 4.975494 7.966996 8.981272 4.462832 6.105866 26 C 5.265224 2.373884 3.622784 2.358833 2.976220 27 C 6.429387 3.622420 2.346920 2.646323 3.596881 28 C 7.599752 4.074799 1.344892 4.030583 4.596153 29 C 7.843570 3.614753 2.351569 4.944242 5.068994 30 C 6.923851 2.342250 3.608208 4.795894 4.647104 31 C 5.599982 1.354614 4.065353 3.685077 3.637975 32 H 8.069614 6.888800 6.622564 4.774591 3.125379 33 H 6.765409 3.343768 4.897623 4.260418 2.133173 34 H 4.126967 4.781731 5.735800 0.974274 3.238948 35 H 2.848863 2.275530 6.230798 3.357464 4.114773 36 H 2.453897 7.229405 10.618137 6.047851 6.865109 37 H 4.432344 8.683973 11.343061 6.555794 7.251188 38 H 6.777326 10.756420 12.649786 7.952112 8.740914 39 H 7.114984 9.724769 9.753939 5.780290 7.444228 40 H 4.914957 7.361383 7.989359 3.627586 5.630218 41 H 6.571656 4.511204 2.587080 2.247768 3.718930 42 H 8.877742 4.500884 2.596534 5.987669 6.030886 43 H 7.363207 2.555093 4.506535 5.765312 5.380551 44 H 4.130783 2.333252 6.146510 3.360561 2.075364 45 H 3.542005 3.867964 6.737306 2.709375 2.045900 46 H 4.208335 4.652215 5.517006 2.615991 5.170115 47 H 3.467248 4.384611 6.609511 3.938449 5.954737 48 H 4.613208 3.474669 4.914454 3.348215 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473388 6.432123 0.000000 9 N 9.129191 11.227769 7.624282 0.000000 10 C 1.320056 1.359440 5.759817 9.917848 0.000000 11 C 2.203396 1.321518 5.650013 11.283971 2.088247 12 C 2.438263 3.602037 3.345529 9.962225 3.475049 13 C 3.300547 4.376047 2.955619 9.967311 4.273130 14 C 4.630553 5.868223 2.474321 10.036593 5.726842 15 C 5.748355 6.878742 3.182303 10.375246 6.761222 16 C 4.757176 6.436888 1.302953 8.885032 6.016048 17 C 6.084015 8.071787 2.305145 7.760274 7.402094 18 C 5.281143 7.384938 1.379651 6.862047 6.588227 19 C 8.206982 10.361437 6.482040 1.159861 9.080727 20 C 5.645835 7.873280 2.463316 5.387457 6.876736 21 C 6.530864 8.781867 3.726329 4.831214 7.723843 22 C 7.238237 9.493688 4.871029 3.508712 8.325523 23 C 7.162229 9.377769 5.079527 2.595296 8.155168 24 C 6.362652 8.529878 4.247540 3.509253 7.353332 25 C 5.553410 7.738669 2.868480 4.832012 6.673725 26 C 3.993044 4.275872 4.420606 11.308207 4.589695 27 C 4.333047 4.331949 5.187446 11.481897 4.665064 28 C 5.394793 4.861507 6.538505 12.796383 5.475899 29 C 6.088637 5.318853 7.208858 13.881434 6.153327 30 C 5.852528 5.269378 6.681949 13.747297 6.096140 31 C 4.873210 4.766486 5.351277 12.525964 5.363021 32 H 2.099297 2.151370 6.393842 9.638179 1.080838 33 H 3.231555 2.148744 6.124041 12.220235 3.147831 34 H 3.266718 5.016032 1.926175 8.129198 4.389553 35 H 5.106442 6.101018 3.316514 10.930714 6.141677 36 H 6.955771 8.969614 3.347923 7.718651 8.262988 37 H 6.896297 9.101491 4.065801 5.634884 8.114447 38 H 8.056707 10.295933 5.827849 3.491343 9.114019 39 H 6.623697 8.678095 4.887656 3.492260 7.492329 40 H 5.165561 7.236116 2.525478 5.645524 6.256407 41 H 4.125870 4.411721 4.937669 10.680883 4.472367 42 H 7.024664 6.025601 8.283564 14.883918 6.960987 43 H 6.651589 5.946638 7.440750 14.657047 6.869573 44 H 3.262685 3.968794 4.036907 10.875083 4.124941 45 H 2.522487 4.196088 2.737462 9.113435 3.756098 46 H 5.645160 6.910128 3.002214 9.651580 6.643133 47 H 6.656302 7.875469 3.486559 10.576391 7.732319 48 H 6.074667 6.861044 4.184823 11.331523 6.938808 11 12 13 14 15 11 C 0.000000 12 C 2.522686 0.000000 13 C 3.346059 1.553555 0.000000 14 C 4.760552 2.549271 1.563833 0.000000 15 C 5.839160 3.921327 2.560268 1.535517 0.000000 16 C 5.443036 2.968041 2.521209 1.506480 2.487520 17 C 7.220769 4.774888 4.810215 3.917146 4.683986 18 C 6.668290 4.355243 4.256210 3.668888 4.359693 19 C 10.329996 8.891757 8.888843 8.909353 9.277181 20 C 7.372353 5.318694 5.261164 4.931390 5.495139 21 C 8.340892 6.338557 6.491835 6.137527 6.787135 22 C 9.211717 7.410122 7.553871 7.333998 7.902585 23 C 9.215221 7.603514 7.587587 7.528084 7.942605 24 C 8.348213 6.779823 6.569634 6.589184 6.879313 25 C 7.384064 5.594656 5.322100 5.229815 5.568212 26 C 3.218315 2.512420 1.526220 2.538099 3.003505 27 C 3.605821 3.567772 2.533157 3.629260 3.682319 28 C 4.237435 4.702545 3.806449 4.778960 4.684965 29 C 4.539623 5.064400 4.351031 5.133804 5.126124 30 C 4.232416 4.383434 3.849078 4.427621 4.658808 31 C 3.575459 3.107903 2.563000 3.125094 3.625028 32 H 3.131898 4.461700 5.200907 6.636409 7.615750 33 H 1.080476 2.854901 3.538942 4.812976 5.838199 34 H 4.374872 2.655338 1.924550 2.488035 3.075813 35 H 4.872739 2.750053 2.166476 1.092110 2.154496 36 H 8.144715 5.732883 5.869235 4.953819 5.683903 37 H 8.578995 6.487863 6.781068 6.303465 7.067085 38 H 10.039339 8.262407 8.510237 8.263376 8.882985 39 H 8.601843 7.243082 6.914355 7.064436 7.216393 40 H 6.851705 5.129234 4.619227 4.608382 4.789548 41 H 3.912915 3.807869 2.725418 3.871168 3.833164 42 H 5.363112 6.108980 5.433884 6.185455 6.093983 43 H 4.887197 5.066509 4.698362 5.102196 5.371833 44 H 2.733678 1.090367 2.190344 2.807890 4.226818 45 H 3.309036 1.090314 2.180523 2.761916 4.198679 46 H 6.023433 4.220519 2.781781 2.169516 1.092034 47 H 6.795323 4.715383 3.510900 2.171528 1.092347 48 H 5.800453 4.242377 2.824862 2.173978 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734890 6.613662 5.702190 0.000000 20 C 3.596572 2.537510 1.474675 4.227596 0.000000 21 C 4.716932 3.034776 2.503546 3.719584 1.400250 22 C 5.972914 4.411631 3.775461 2.453550 2.420881 23 C 6.316439 5.202717 4.266763 1.435435 2.792161 24 C 5.538483 4.939349 3.764798 2.453790 2.421012 25 C 4.155871 3.756632 2.486851 3.720107 1.399863 26 C 3.866641 6.243139 5.748594 10.258939 6.749643 27 C 4.882209 7.240928 6.555027 10.498486 7.364168 28 C 6.137882 8.534792 7.909063 11.834339 8.745687 29 C 6.585738 8.991421 8.551387 12.879862 9.539343 30 C 5.874191 8.214137 7.955375 12.694186 9.079976 31 C 4.527794 6.848316 6.598255 11.451443 7.747382 32 H 6.812202 8.021488 7.119200 8.896320 7.199145 33 H 5.697740 7.609046 7.193440 11.235054 8.049796 34 H 2.452980 4.195280 3.175516 7.072071 3.772355 35 H 2.120049 4.267310 4.329118 9.790048 5.699087 36 H 3.489711 1.079779 2.208778 6.611399 2.940065 37 H 4.822886 2.753567 2.729223 4.584743 2.161137 38 H 6.859515 5.077130 4.648612 2.675375 3.403674 39 H 6.179927 5.875686 4.633380 2.675756 3.403981 40 H 3.778659 4.023018 2.686507 4.593601 2.150937 41 H 4.904122 7.143518 6.283569 9.740571 6.905648 42 H 7.650926 10.059228 9.629228 13.898516 10.611242 43 H 6.517788 8.773210 8.654901 13.585937 9.854577 44 H 3.356311 5.095680 4.951255 9.787987 6.059504 45 H 2.579476 3.930879 3.509047 8.029998 4.423385 46 H 2.771827 4.805828 4.202442 8.590590 5.102917 47 H 2.697421 4.501045 4.416711 9.468507 5.611695 48 H 3.440353 5.716474 5.412512 10.249745 6.538519 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789243 2.426713 1.399144 0.000000 25 C 2.414399 2.789164 2.407569 1.386121 0.000000 26 C 8.005931 9.042511 8.998182 7.904894 6.702710 27 C 8.678998 9.581276 9.337820 8.132032 7.056853 28 C 10.062196 10.964578 10.698338 9.472404 8.421638 29 C 10.818393 11.820462 11.681093 10.510620 9.378354 30 C 10.293842 11.396456 11.419676 10.343305 9.121414 31 C 8.937351 10.064399 10.147801 9.122064 7.867768 32 H 7.957407 8.391052 8.115294 7.366415 6.878112 33 H 9.046916 10.005293 10.067679 9.182970 8.135509 34 H 5.091750 5.978409 5.818369 4.709292 3.526895 35 H 6.793378 8.061468 8.385718 7.534690 6.162444 36 H 2.942635 4.261983 5.272402 5.281506 4.281306 37 H 1.084397 2.133402 3.385690 3.873404 3.401981 38 H 2.146848 1.083861 2.157583 3.408490 3.873000 39 H 3.873216 3.408599 2.157023 1.083981 2.147638 40 H 3.395691 3.872716 3.390750 2.142442 1.083569 41 H 8.239164 9.026514 8.651122 7.392592 6.419252 42 H 11.896394 12.887317 12.719942 11.529823 10.419484 43 H 11.021445 12.176231 12.282805 11.252770 9.998140 44 H 6.996821 8.149168 8.469527 7.717623 6.493459 45 H 5.341697 6.429147 6.724700 6.024338 4.851594 46 H 6.461656 7.448814 7.319196 6.159532 4.928045 47 H 6.817021 7.974606 8.117502 7.145025 5.828649 48 H 7.844139 8.946288 8.938136 7.824749 6.542662 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384947 0.000000 30 C 2.443020 2.785967 2.380730 1.390394 0.000000 31 C 1.394884 2.378961 2.720498 2.394066 1.384310 32 H 5.559810 5.492810 6.270270 7.037669 7.091120 33 H 3.049836 3.543624 3.918424 3.899899 3.445998 34 H 3.196776 3.609146 4.993486 5.876987 5.634942 35 H 2.758459 4.040161 4.998697 5.055754 4.099521 36 H 7.296790 8.316121 9.604952 10.031217 9.209454 37 H 8.304602 9.118380 10.487202 11.129022 10.480141 38 H 10.013832 10.597411 11.981594 12.807349 12.337623 39 H 8.131958 8.174660 9.461979 10.592995 10.567304 40 H 5.898294 6.137644 7.480695 8.486305 8.320382 41 H 2.146035 1.081635 2.145994 3.402901 3.867495 42 H 3.908191 3.404877 2.147693 1.083161 2.162224 43 H 3.410125 3.868860 3.377266 2.162205 1.083386 44 H 2.752671 3.992912 4.928475 4.987743 4.059066 45 H 3.461366 4.469144 5.690068 6.121661 5.431001 46 H 3.332367 3.678387 4.770613 5.476053 5.248222 47 H 4.010169 4.742994 5.666711 5.989908 5.425465 48 H 2.668745 3.205892 3.956659 4.270875 3.875526 31 32 33 34 35 31 C 0.000000 32 H 6.399872 0.000000 33 H 2.983873 4.162716 0.000000 34 H 4.434783 5.025379 4.939869 0.000000 35 H 2.823879 7.125636 4.717923 3.490898 0.000000 36 H 7.845979 8.835573 8.537860 5.235511 5.212384 37 H 9.101485 8.415155 9.218531 5.622227 6.806271 38 H 10.990927 9.137526 10.837009 6.999129 8.928235 39 H 9.422534 7.414291 9.463180 4.995928 8.072185 40 H 7.124751 6.525152 7.563329 2.752360 5.623858 41 H 3.367020 5.154756 4.126630 3.169557 4.522647 42 H 3.386794 7.796097 4.661901 6.930401 6.063038 43 H 2.135602 7.883671 3.961803 6.556513 4.572220 44 H 2.821690 5.161007 2.696177 3.633697 2.562622 45 H 4.113869 4.605393 3.796696 2.539887 3.070310 46 H 4.258897 7.389854 6.180168 2.647840 3.061402 47 H 4.432645 8.586497 6.758196 3.889004 2.512488 48 H 3.076693 7.833373 5.640759 3.742879 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726904 2.457382 0.000000 39 H 6.291867 4.957344 4.303479 0.000000 40 H 4.747487 4.298103 4.956559 2.472110 0.000000 41 H 8.219254 8.790052 10.064960 7.332731 5.455341 42 H 11.095142 12.212091 13.878711 11.571430 9.507731 43 H 9.719482 11.124048 13.085632 11.529162 9.238627 44 H 5.985770 7.000188 8.945356 8.242325 6.075928 45 H 4.836393 5.447374 7.241149 6.598897 4.561312 46 H 5.816690 6.899139 8.475753 6.380786 4.040700 47 H 5.393017 7.007427 8.908426 7.556040 5.157838 48 H 6.714293 8.125841 9.936785 8.085788 5.700238 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518488 0.000000 44 H 4.475720 5.984695 4.538862 0.000000 45 H 4.538502 7.176827 6.087560 1.771945 0.000000 46 H 3.518011 6.435921 6.082648 4.762060 4.411339 47 H 4.911875 6.909353 6.005882 4.906855 4.853030 48 H 3.563924 5.172102 4.573702 4.424095 4.756269 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319090 0.0729730 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4750256359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4325693835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000037 -0.000003 0.000006 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3052 2950. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3671 3559. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000475 0.000001449 0.000001626 2 9 0.000000995 0.000000921 0.000001486 3 9 -0.000001366 -0.000000846 -0.000000855 4 8 0.000000568 0.000000135 -0.000000275 5 7 0.000002293 -0.000000303 -0.000000193 6 7 0.000001417 -0.000000379 -0.000001536 7 7 0.000003723 -0.000002280 0.000000253 8 7 0.000000259 -0.000000273 0.000002193 9 7 -0.000001603 -0.000002385 -0.000002507 10 6 0.000002293 -0.000002039 0.000000535 11 6 -0.000000066 -0.000000343 0.000000253 12 6 0.000000321 -0.000000086 -0.000000677 13 6 0.000001039 0.000000602 0.000000602 14 6 -0.000000811 0.000000281 0.000001266 15 6 -0.000000750 0.000001706 0.000000541 16 6 -0.000001399 0.000001228 0.000000686 17 6 0.000000407 0.000001752 0.000000860 18 6 -0.000000227 0.000000951 -0.000001691 19 6 0.000001848 -0.000003307 -0.000001304 20 6 0.000000227 -0.000000360 0.000000173 21 6 0.000000534 -0.000000511 0.000000226 22 6 0.000000165 -0.000000831 -0.000001260 23 6 -0.000000541 -0.000001759 -0.000000721 24 6 -0.000000588 -0.000001365 -0.000001973 25 6 0.000000009 -0.000001431 -0.000000368 26 6 -0.000001838 0.000001137 0.000001220 27 6 -0.000000115 -0.000000173 -0.000000302 28 6 -0.000000931 -0.000000045 0.000000055 29 6 -0.000000806 0.000000678 -0.000000001 30 6 -0.000000376 0.000001567 0.000001053 31 6 -0.000000170 0.000001344 0.000001875 32 1 0.000002298 -0.000002312 -0.000001276 33 1 0.000001277 -0.000000058 -0.000000036 34 1 -0.000001515 0.000000400 -0.000000771 35 1 -0.000000800 0.000002328 0.000000584 36 1 0.000000154 0.000001580 0.000000600 37 1 0.000000883 0.000000188 0.000000583 38 1 0.000000642 -0.000001075 -0.000000155 39 1 -0.000001038 -0.000002345 -0.000001852 40 1 -0.000000748 -0.000001129 -0.000000743 41 1 -0.000001112 -0.000000409 -0.000000840 42 1 -0.000001025 0.000000942 0.000000049 43 1 0.000000017 0.000001887 0.000001071 44 1 0.000001235 0.000001499 0.000000583 45 1 0.000001898 -0.000000372 0.000000132 46 1 -0.000002731 0.000000964 -0.000000006 47 1 -0.000002436 0.000001657 0.000000843 48 1 -0.000001985 0.000001222 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003723 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002361 RMS 0.000000457 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 DE= -4.14D-11 DEPred=-1.71D-10 R= 2.41D-01 Trust test= 2.41D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00004 0.00214 0.00358 0.00425 0.00492 Eigenvalues --- 0.00606 0.00848 0.00979 0.01170 0.01192 Eigenvalues --- 0.01579 0.01645 0.01726 0.01757 0.01862 Eigenvalues --- 0.01966 0.02013 0.02045 0.02086 0.02168 Eigenvalues --- 0.02185 0.02232 0.02262 0.02316 0.02356 Eigenvalues --- 0.02445 0.02496 0.02566 0.02659 0.02770 Eigenvalues --- 0.02894 0.02960 0.03210 0.04205 0.04667 Eigenvalues --- 0.04874 0.04999 0.05346 0.05397 0.05560 Eigenvalues --- 0.05608 0.05782 0.06143 0.06897 0.06999 Eigenvalues --- 0.07728 0.08134 0.08478 0.08981 0.10932 Eigenvalues --- 0.11428 0.12696 0.12952 0.13696 0.14160 Eigenvalues --- 0.14327 0.14468 0.14872 0.14948 0.15339 Eigenvalues --- 0.15483 0.15648 0.15750 0.15923 0.16040 Eigenvalues --- 0.16947 0.17688 0.18564 0.19015 0.19523 Eigenvalues --- 0.20431 0.21175 0.21535 0.21958 0.22062 Eigenvalues --- 0.22301 0.22513 0.23188 0.23527 0.23591 Eigenvalues --- 0.24146 0.24587 0.25211 0.25413 0.27472 Eigenvalues --- 0.28147 0.28217 0.28969 0.29638 0.30520 Eigenvalues --- 0.31036 0.32336 0.32540 0.33597 0.33763 Eigenvalues --- 0.34304 0.34320 0.34651 0.34927 0.34934 Eigenvalues --- 0.35018 0.35332 0.35455 0.35480 0.35584 Eigenvalues --- 0.35754 0.35879 0.36008 0.36269 0.36361 Eigenvalues --- 0.37086 0.37486 0.38065 0.39238 0.40287 Eigenvalues --- 0.40849 0.41471 0.42997 0.43518 0.44075 Eigenvalues --- 0.44850 0.45638 0.46190 0.46428 0.47262 Eigenvalues --- 0.47810 0.48009 0.49079 0.49958 0.50812 Eigenvalues --- 0.51297 0.51417 0.52492 0.54040 0.60822 Eigenvalues --- 0.61510 0.63082 1.25925 Eigenvalue 1 is 4.01D-05 Eigenvector: D76 D105 D7 D75 D74 1 0.24143 -0.22762 -0.21799 0.20954 0.18327 D45 D65 D13 D107 D47 1 0.17583 -0.16651 -0.15900 -0.15321 0.15244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 183 182 181 180 179 RFO step: Lambda=-9.81944622D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.15122 0.13096 0.22395 0.25829 0.23559 Iteration 1 RMS(Cart)= 0.00002040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 -0.00001 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00001 0.00001 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 -0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00001 2.95522 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 -0.00001 -0.00001 -0.00001 1.86061 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25551 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86030 0.00000 0.00000 0.00000 -0.00001 1.86029 A18 1.93133 0.00000 0.00001 0.00000 0.00001 1.93134 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89708 0.00000 0.00001 0.00000 0.00001 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00001 1.86965 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00001 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00001 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 -0.00001 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00001 0.00001 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00001 -0.00001 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14152 0.00000 -0.00001 0.00000 -0.00002 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00026 0.00000 0.00000 -0.00001 0.00000 0.00025 D2 3.12761 0.00000 0.00000 -0.00001 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00001 0.00000 0.00808 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26447 0.00000 0.00001 0.00001 0.00002 1.26449 D6 -0.84896 0.00000 0.00001 0.00002 0.00002 -0.84894 D7 -2.94999 0.00000 0.00000 0.00002 0.00002 -2.94997 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 -0.00001 0.00001 0.00000 -3.14014 D12 -3.08133 0.00000 0.00000 0.00001 0.00001 -3.08131 D13 0.06781 0.00000 -0.00001 0.00001 0.00001 0.06782 D14 -1.58260 0.00000 0.00000 0.00001 0.00001 -1.58259 D15 2.55897 0.00000 0.00000 0.00000 0.00000 2.55897 D16 0.51528 0.00000 -0.00001 0.00000 0.00000 0.51527 D17 1.48601 0.00000 0.00000 0.00000 0.00000 1.48601 D18 -0.65561 0.00000 0.00000 -0.00001 -0.00001 -0.65562 D19 -2.69930 0.00000 -0.00001 -0.00001 -0.00001 -2.69932 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 -0.00001 -0.00001 0.00411 D25 3.13782 0.00000 0.00001 -0.00001 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13629 0.00000 0.00000 0.00000 -0.00001 -3.13630 D30 0.95274 0.00000 -0.00002 0.00000 -0.00001 0.95273 D31 3.07487 0.00000 -0.00001 0.00000 -0.00002 3.07485 D32 -1.09200 0.00000 -0.00002 0.00000 -0.00002 -1.09202 D33 3.07683 0.00000 -0.00001 0.00001 -0.00001 3.07682 D34 -1.08423 0.00000 -0.00001 0.00000 -0.00001 -1.08424 D35 1.03208 0.00000 -0.00001 0.00000 -0.00001 1.03207 D36 -1.11122 0.00000 -0.00001 0.00001 0.00000 -1.11122 D37 1.01091 0.00000 0.00000 0.00000 0.00000 1.01091 D38 3.12722 0.00000 -0.00001 0.00000 0.00000 3.12722 D39 -1.04233 0.00000 0.00000 -0.00001 -0.00002 -1.04234 D40 1.08946 0.00000 0.00000 -0.00001 -0.00001 1.08945 D41 -3.13060 0.00000 0.00000 -0.00001 -0.00001 -3.13061 D42 3.12830 0.00000 0.00000 -0.00001 -0.00001 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 -0.00001 -1.02311 D44 1.04003 0.00000 0.00000 0.00000 -0.00001 1.04002 D45 1.02372 0.00000 0.00000 -0.00002 -0.00001 1.02371 D46 -3.12767 0.00000 0.00000 -0.00001 -0.00001 -3.12768 D47 -1.06455 0.00000 0.00000 -0.00001 -0.00001 -1.06455 D48 -0.02879 0.00000 0.00001 0.00000 0.00001 -0.02878 D49 -3.13850 0.00000 0.00001 0.00000 0.00001 -3.13850 D50 2.04345 0.00000 0.00000 0.00001 0.00001 2.04346 D51 -1.06626 0.00000 0.00000 0.00000 0.00001 -1.06625 D52 -2.13104 0.00000 0.00000 0.00001 0.00001 -2.13103 D53 1.04244 0.00000 0.00000 0.00000 0.00001 1.04244 D54 1.00703 0.00000 0.00002 0.00001 0.00003 1.00706 D55 3.10350 0.00000 0.00002 0.00001 0.00003 3.10353 D56 -1.08918 0.00000 0.00002 0.00001 0.00002 -1.08916 D57 -1.13156 0.00000 0.00002 0.00001 0.00003 -1.13153 D58 0.96491 0.00000 0.00002 0.00001 0.00002 0.96494 D59 3.05542 0.00000 0.00002 0.00000 0.00002 3.05544 D60 3.08500 0.00000 0.00002 0.00001 0.00002 3.08502 D61 -1.10172 0.00000 0.00002 0.00001 0.00002 -1.10169 D62 0.98879 0.00000 0.00001 0.00000 0.00002 0.98881 D63 2.36968 0.00000 0.00000 0.00001 0.00001 2.36969 D64 -0.78750 0.00000 0.00000 0.00001 0.00001 -0.78750 D65 -1.76456 0.00000 0.00000 0.00001 0.00002 -1.76455 D66 1.36143 0.00000 0.00000 0.00001 0.00002 1.36145 D67 0.30965 0.00000 0.00000 0.00001 0.00001 0.30967 D68 -2.84754 0.00000 0.00000 0.00001 0.00001 -2.84752 D69 -0.01466 0.00000 0.00000 -0.00001 0.00000 -0.01467 D70 3.13763 0.00000 0.00001 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00001 -0.00002 -0.00002 2.83194 D74 -0.30741 0.00000 0.00000 -0.00002 -0.00002 -0.30743 D75 -0.32082 0.00000 0.00000 -0.00002 -0.00002 -0.32085 D76 2.82299 0.00000 0.00000 -0.00002 -0.00003 2.82296 D77 3.13260 0.00000 0.00000 -0.00001 -0.00001 3.13259 D78 -0.02753 0.00000 -0.00001 0.00000 -0.00001 -0.02754 D79 -0.01120 0.00000 0.00000 -0.00001 0.00000 -0.01121 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13624 0.00000 0.00000 0.00000 0.00001 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00001 -0.00115 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 -0.00001 -3.10967 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02213 0.00000 -0.00001 0.00001 0.00001 -0.02212 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13279 0.00000 0.00000 0.00001 0.00000 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13916 0.00000 0.00001 -0.00001 0.00000 3.13916 D110 -0.00044 0.00000 0.00001 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00001 -0.00001 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13175 0.00000 0.00001 -0.00001 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 -0.00001 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.156394D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927690 6.677275 2 9 0 -2.006948 10.812380 2.835645 3 9 0 2.412098 9.469323 -0.000058 4 8 0 1.072990 8.393446 4.471300 5 7 0 1.117237 11.169780 5.084409 6 7 0 2.151839 10.906640 5.914611 7 7 0 2.699527 12.551035 4.462274 8 7 0 -0.511382 7.358188 6.486239 9 7 0 3.789795 4.281823 11.978568 10 6 0 3.071513 11.759479 5.503015 11 6 0 1.463931 12.145452 4.227282 12 6 0 -0.104880 10.396174 5.145340 13 6 0 -0.064471 9.169046 4.193472 14 6 0 -1.365197 8.319484 4.372194 15 6 0 -1.373795 7.104294 3.433552 16 6 0 -1.499388 7.859329 5.800386 17 6 0 -2.209263 7.235627 8.040548 18 6 0 -0.890946 7.007080 7.765333 19 6 0 2.997845 4.744177 11.268413 20 6 0 0.109682 6.428938 8.681393 21 6 0 -0.108389 6.398425 10.064221 22 6 0 0.832828 5.843568 10.916357 23 6 0 2.017505 5.316113 10.389606 24 6 0 2.251270 5.348852 9.010516 25 6 0 1.300587 5.902537 8.167327 26 6 0 0.062498 9.652378 2.751387 27 6 0 1.188019 9.325409 1.997179 28 6 0 1.313309 9.799595 0.701600 29 6 0 0.353009 10.600178 0.105806 30 6 0 -0.775529 10.932528 0.846847 31 6 0 -0.899210 10.457739 2.141295 32 1 0 4.042628 11.816829 5.974033 33 1 0 0.794372 12.524867 3.468887 34 1 0 0.904581 7.946456 5.320446 35 1 0 -2.219784 8.957093 4.135887 36 1 0 -2.757782 7.021995 8.945761 37 1 0 -1.011555 6.825559 10.485842 38 1 0 0.658244 5.825418 11.985911 39 1 0 3.169975 4.940340 8.605407 40 1 0 1.475396 5.924194 7.098172 41 1 0 1.961313 8.705375 2.430200 42 1 0 0.485515 10.953682 -0.909436 43 1 0 -1.558841 11.555804 0.432512 44 1 0 -0.946231 11.045178 4.900756 45 1 0 -0.210240 10.061481 6.177649 46 1 0 -0.494645 6.482338 3.614664 47 1 0 -2.270424 6.502970 3.599951 48 1 0 -1.365071 7.426723 2.389985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904248 0.000000 3 F 8.727965 5.419684 0.000000 4 O 4.649161 4.244129 4.789965 0.000000 5 N 5.471889 3.865903 5.515435 2.843570 0.000000 6 N 5.993672 5.175367 6.092366 3.092444 1.352360 7 N 7.660629 5.274444 5.430651 4.464443 2.190562 8 N 2.553184 5.243567 7.421298 2.764411 4.375586 9 N 9.348849 12.642920 13.126145 8.980286 10.105243 10 C 7.269013 5.814003 5.996954 4.048297 2.083788 11 C 6.607216 3.969980 5.092257 3.780202 1.344173 12 C 4.096447 3.020891 5.802529 2.419221 1.447670 13 C 4.035582 2.884000 4.879472 1.404479 2.488602 14 C 2.848913 2.997892 5.891237 2.441322 3.846286 15 C 3.717689 3.808973 5.631697 2.953911 5.045666 16 C 1.733256 4.215189 7.178924 2.944296 4.280004 17 C 1.718007 6.318632 9.539272 4.985305 5.939859 18 C 2.539605 6.326736 8.790565 4.077954 5.343053 19 C 8.191599 11.531809 12.233092 7.951287 9.114108 20 C 3.986069 7.607066 9.482228 4.744695 6.035647 21 C 4.704301 8.679852 10.820027 6.054464 7.004750 22 C 6.078615 9.902087 11.610697 6.935294 7.903229 23 C 6.760612 10.171898 11.195980 6.737094 7.951164 24 C 6.292512 9.279633 9.909318 5.591276 7.112211 25 C 4.975491 7.967006 8.981291 4.462851 6.105887 26 C 5.265224 2.373881 3.622786 2.358836 2.976235 27 C 6.429384 3.622420 2.346920 2.646330 3.596902 28 C 7.599745 4.074800 1.344894 4.030589 4.596180 29 C 7.843563 3.614755 2.351571 4.944247 5.069022 30 C 6.923847 2.342253 3.608210 4.795897 4.647126 31 C 5.599981 1.354613 4.065355 3.685079 3.637991 32 H 8.069607 6.888814 6.622625 4.774568 3.125382 33 H 6.765441 3.343801 4.897649 4.260411 2.133170 34 H 4.126945 4.781711 5.735808 0.974274 3.238943 35 H 2.848863 2.275526 6.230790 3.357464 4.114777 36 H 2.453894 7.229404 10.618133 6.047851 6.865124 37 H 4.432335 8.683954 11.343058 6.555785 7.251171 38 H 6.777315 10.756412 12.649802 7.952116 8.740915 39 H 7.114981 9.724790 9.753978 5.780322 7.444265 40 H 4.914956 7.361400 7.989381 3.627615 5.630247 41 H 6.571654 4.511204 2.587078 2.247779 3.718949 42 H 8.877733 4.500886 2.596538 5.987675 6.030916 43 H 7.363205 2.555099 4.506537 5.765315 5.380572 44 H 4.130810 2.333238 6.146517 3.360561 2.075368 45 H 3.542015 3.867945 6.737312 2.709363 2.045897 46 H 4.208312 4.652224 5.517014 2.616035 5.170147 47 H 3.467235 4.384587 6.609487 3.938473 5.954744 48 H 4.613203 3.474665 4.914419 3.348219 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473367 6.432109 0.000000 9 N 9.129221 11.227788 7.624291 0.000000 10 C 1.320055 1.359440 5.759793 9.917865 0.000000 11 C 2.203395 1.321520 5.650012 11.284004 2.088250 12 C 2.438264 3.602042 3.345536 9.962268 3.475055 13 C 3.300543 4.376047 2.955624 9.967348 4.273130 14 C 4.630547 5.868230 2.474324 10.036612 5.726842 15 C 5.748355 6.878751 3.182313 10.375274 6.761226 16 C 4.757164 6.436889 1.302955 8.885040 6.016040 17 C 6.084008 8.071792 2.305147 7.760261 7.402088 18 C 5.281125 7.384926 1.379648 6.862048 6.588205 19 C 8.207002 10.361445 6.482045 1.159860 9.080732 20 C 5.645822 7.873267 2.463317 5.387457 6.876713 21 C 6.530843 8.781846 3.726326 4.831207 7.723812 22 C 7.238228 9.493675 4.871029 3.508702 8.325501 23 C 7.162236 9.377767 5.079529 2.595297 8.155162 24 C 6.362667 8.529882 4.247546 3.509265 7.353332 25 C 5.553415 7.738668 2.868486 4.832021 6.673717 26 C 3.993057 4.275894 4.420606 11.308247 4.589717 27 C 4.333072 4.331975 5.187444 11.481948 4.665097 28 C 5.394828 4.861553 6.538502 12.796437 5.475949 29 C 6.088672 5.318911 7.208855 13.881484 6.153382 30 C 5.852554 5.269430 6.681947 13.747337 6.096186 31 C 4.873225 4.766523 5.351277 12.525998 5.363052 32 H 2.099299 2.151370 6.393812 9.638189 1.080838 33 H 3.231554 2.148748 6.124049 12.220271 3.147836 34 H 3.266707 5.016018 1.926157 8.129242 4.389540 35 H 5.106435 6.101031 3.316518 10.930729 6.141680 36 H 6.955769 8.969625 3.347924 7.718628 8.262986 37 H 6.896263 9.101460 4.065795 5.634872 8.114405 38 H 8.056694 10.295915 5.827847 3.491325 9.113993 39 H 6.623724 8.678108 4.887663 3.492282 7.492341 40 H 5.165575 7.236123 2.525487 5.645537 6.256409 41 H 4.125893 4.411734 4.937670 10.680940 4.472392 42 H 7.024703 6.025666 8.283561 14.883971 6.961050 43 H 6.651614 5.946694 7.440750 14.657084 6.869619 44 H 3.262688 3.968807 4.036922 10.875124 4.124949 45 H 2.522479 4.196086 2.737463 9.113472 3.756092 46 H 5.645182 6.910156 3.002222 9.651610 6.643159 47 H 6.656303 7.875475 3.486586 10.576434 7.732324 48 H 6.074658 6.861044 4.184827 11.331547 6.938804 11 12 13 14 15 11 C 0.000000 12 C 2.522692 0.000000 13 C 3.346065 1.553553 0.000000 14 C 4.760567 2.549273 1.563837 0.000000 15 C 5.839175 3.921331 2.560275 1.535516 0.000000 16 C 5.443048 2.968050 2.521214 1.506480 2.487520 17 C 7.220785 4.774905 4.810222 3.917144 4.683980 18 C 6.668292 4.355252 4.256213 3.668885 4.359693 19 C 10.330019 8.891794 8.888871 8.909366 9.277200 20 C 7.372356 5.318709 5.261174 4.931393 5.495148 21 C 8.340886 6.338565 6.491839 6.137525 6.787141 22 C 9.211718 7.410138 7.553882 7.333999 7.902594 23 C 9.215235 7.603543 7.587608 7.528092 7.942619 24 C 8.348233 6.779859 6.569661 6.589197 6.879331 25 C 7.384079 5.594687 5.322123 5.229826 5.568229 26 C 3.218338 2.512421 1.526217 2.538096 3.003500 27 C 3.605846 3.567778 2.533157 3.629256 3.682311 28 C 4.237472 4.702552 3.806447 4.778952 4.684948 29 C 4.539668 5.064404 4.351028 5.133796 5.126104 30 C 4.232458 4.383433 3.849074 4.427615 4.658792 31 C 3.575493 3.107899 2.562996 3.125090 3.625017 32 H 3.131901 4.461705 5.200905 6.636405 7.615751 33 H 1.080476 2.854906 3.538951 4.812998 5.838220 34 H 4.374865 2.655332 1.924541 2.488017 3.075810 35 H 4.872755 2.750049 2.166475 1.092110 2.154492 36 H 8.144736 5.732903 5.869242 4.953816 5.683894 37 H 8.578978 6.487859 6.781063 6.303457 7.067086 38 H 10.039337 8.262419 8.510245 8.263375 8.882992 39 H 8.601872 7.243125 6.914388 7.064453 7.216414 40 H 6.851729 5.129271 4.619257 4.608399 4.789568 41 H 3.912930 3.807879 2.725422 3.871166 3.833161 42 H 5.363159 6.108984 5.433882 6.185446 6.093961 43 H 4.887240 5.066507 4.698359 5.102192 5.371818 44 H 2.733689 1.090366 2.190348 2.807903 4.226827 45 H 3.309036 1.090313 2.180516 2.761910 4.198676 46 H 6.023469 4.220544 2.781810 2.169520 1.092033 47 H 6.795334 4.715384 3.510906 2.171525 1.092348 48 H 5.800458 4.242370 2.824857 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226555 1.365994 0.000000 19 C 7.734894 6.613653 5.702192 0.000000 20 C 3.596571 2.537506 1.474676 4.227597 0.000000 21 C 4.716928 3.034771 2.503546 3.719584 1.400250 22 C 5.972912 4.411624 3.775461 2.453548 2.420880 23 C 6.316441 5.202709 4.266763 1.435436 2.792161 24 C 5.538489 4.939343 3.764800 2.453794 2.421013 25 C 4.155876 3.756628 2.486851 3.720109 1.399863 26 C 3.866640 6.243141 5.748592 10.258968 6.749649 27 C 4.882206 7.240927 6.555025 10.498521 7.364175 28 C 6.137876 8.534788 7.909059 11.834376 8.745693 29 C 6.585733 8.991417 8.551382 12.879895 9.539347 30 C 5.874187 8.214135 7.955370 12.694214 9.079980 31 C 4.527792 6.848316 6.598251 11.451467 7.747385 32 H 6.812188 8.021474 7.119170 8.896316 7.199113 33 H 5.697761 7.609072 7.193450 11.235081 8.049806 34 H 2.452958 4.195266 3.175502 7.072104 3.772358 35 H 2.120050 4.267310 4.329115 9.790058 5.699088 36 H 3.489709 1.079779 2.208781 6.611385 2.940061 37 H 4.822879 2.753566 2.729224 4.584742 2.161138 38 H 6.859511 5.077123 4.648611 2.675372 3.403674 39 H 6.179934 5.875680 4.633380 2.675763 3.403981 40 H 3.778668 4.023014 2.686506 4.593605 2.150937 41 H 4.904121 7.143520 6.283568 9.740611 6.905658 42 H 7.650919 10.059223 9.629222 13.898552 10.611246 43 H 6.517787 8.773209 8.654897 13.585963 9.854581 44 H 3.356330 5.095706 4.951272 9.788023 6.059525 45 H 2.579478 3.930895 3.509055 8.030031 4.423398 46 H 2.771821 4.805810 4.202435 8.590609 5.102921 47 H 2.697428 4.501047 4.416729 9.468543 5.611723 48 H 3.440353 5.716471 5.412510 10.249760 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789245 2.426716 1.399145 0.000000 25 C 2.414400 2.789164 2.407569 1.386121 0.000000 26 C 8.005932 9.042520 8.998202 7.904919 6.702729 27 C 8.679003 9.581290 9.337844 8.132060 7.056873 28 C 10.062200 10.964592 10.698363 9.472432 8.421657 29 C 10.818394 11.820473 11.681115 10.510646 9.378372 30 C 10.293841 11.396462 11.419694 10.343328 9.121431 31 C 8.937348 10.064404 10.147817 9.122085 7.867785 32 H 7.957367 8.391020 8.115277 7.366405 6.878094 33 H 9.046917 10.005301 10.067699 9.182995 8.135531 34 H 5.091749 5.978420 5.818392 4.709324 3.526919 35 H 6.793373 8.061467 8.385723 7.534702 6.162454 36 H 2.942631 4.261974 5.272390 5.281496 4.281297 37 H 1.084397 2.133401 3.385690 3.873406 3.401982 38 H 2.146847 1.083861 2.157585 3.408492 3.873000 39 H 3.873219 3.408601 2.157025 1.083981 2.147638 40 H 3.395691 3.872716 3.390750 2.142442 1.083568 41 H 8.239173 9.026532 8.651150 7.392623 6.419275 42 H 11.896396 12.887329 12.719965 11.529850 10.419502 43 H 11.021443 12.176236 12.282822 11.252793 9.998156 44 H 6.996833 8.149187 8.469557 7.717659 6.493492 45 H 5.341704 6.429162 6.724727 6.024370 4.851622 46 H 6.461658 7.448821 7.319209 6.159550 4.928059 47 H 6.817046 7.974633 8.117535 7.145062 5.828684 48 H 7.844141 8.946293 8.938145 7.824762 6.542672 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443020 2.785968 2.380731 1.390394 0.000000 31 C 1.394884 2.378963 2.720499 2.394067 1.384311 32 H 5.559831 5.492843 6.270324 7.037728 7.091167 33 H 3.049859 3.543644 3.918454 3.899942 3.446045 34 H 3.196770 3.609149 4.993488 5.876984 5.634935 35 H 2.758455 4.040155 4.998689 5.055744 4.099513 36 H 7.296791 8.316121 9.604949 10.031213 9.209452 37 H 8.304594 9.118376 10.487196 11.129013 10.480130 38 H 10.013838 10.597422 11.981605 12.807357 12.337626 39 H 8.131990 8.174696 9.462015 10.593030 10.567335 40 H 5.898319 6.137669 7.480718 8.486328 8.320405 41 H 2.146037 1.081635 2.145993 3.402900 3.867496 42 H 3.908191 3.404877 2.147695 1.083161 2.162223 43 H 3.410126 3.868861 3.377266 2.162204 1.083385 44 H 2.752674 3.992917 4.928480 4.987745 4.059065 45 H 3.461361 4.469146 5.690071 6.121661 5.430997 46 H 3.332387 3.678406 4.770622 5.476057 5.248228 47 H 4.010157 4.742982 5.666685 5.989872 5.425430 48 H 2.668727 3.205866 3.956625 4.270841 3.875501 31 32 33 34 35 31 C 0.000000 32 H 6.399903 0.000000 33 H 2.983914 4.162720 0.000000 34 H 4.434772 5.025365 4.939865 0.000000 35 H 2.823872 7.125635 4.717949 3.490877 0.000000 36 H 7.845979 8.835563 8.537890 5.235498 5.212383 37 H 9.101473 8.415103 9.218522 5.622215 6.806260 38 H 10.990929 9.137490 10.837013 6.999136 8.928231 39 H 9.422563 7.414294 9.463212 4.995970 8.072200 40 H 7.124774 6.525145 7.563358 2.752395 5.623874 41 H 3.367022 5.154781 4.126639 3.169569 4.522644 42 H 3.386795 7.796166 4.661944 6.930400 6.063027 43 H 2.135603 7.883720 3.961851 6.556504 4.572214 44 H 2.821688 5.161015 2.696188 3.633693 2.562628 45 H 4.113862 4.605387 3.796698 2.539872 3.070298 46 H 4.258908 7.389875 6.180208 2.647861 3.061403 47 H 4.432618 8.586500 6.758210 3.889012 2.512472 48 H 3.076675 7.833367 5.640771 3.742866 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726896 2.457380 0.000000 39 H 6.291855 4.957346 4.303482 0.000000 40 H 4.747478 4.298103 4.956560 2.472110 0.000000 41 H 8.219256 8.790053 10.064976 7.332771 5.455368 42 H 11.095136 12.212083 13.878720 11.571466 9.507754 43 H 9.719481 11.124037 13.085634 11.529193 9.238650 44 H 5.985799 7.000188 8.945370 8.242368 6.075968 45 H 4.836413 5.447368 7.241160 6.598935 4.561345 46 H 5.816667 6.899136 8.475758 6.380808 4.040719 47 H 5.393013 7.007446 8.908450 7.556080 5.157877 48 H 6.714288 8.125840 9.936789 8.085803 5.700252 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518485 0.000000 44 H 4.475728 5.984697 4.538859 0.000000 45 H 4.538507 7.176829 6.087555 1.771948 0.000000 46 H 3.518036 6.435923 6.082653 4.762087 4.411354 47 H 4.911874 6.909313 6.005844 4.906856 4.853029 48 H 3.563902 5.172067 4.573682 4.424095 4.756258 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319093 0.0729727 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 3126.4731542095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4306980751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000014 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3631. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3671 3510. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3631. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3658 3481. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000341 0.000001823 0.000000537 2 9 0.000000045 0.000001234 0.000001125 3 9 -0.000002365 -0.000000476 -0.000000369 4 8 -0.000001139 -0.000000098 -0.000000489 5 7 0.000001697 -0.000002106 0.000000674 6 7 0.000000392 -0.000001388 -0.000000185 7 7 0.000001795 -0.000000839 0.000000148 8 7 -0.000001587 0.000000654 -0.000000457 9 7 -0.000000356 -0.000003001 -0.000002730 10 6 0.000000993 -0.000002037 -0.000002017 11 6 0.000002157 -0.000000620 0.000000077 12 6 0.000002936 0.000001296 0.000000066 13 6 0.000000344 -0.000000830 0.000000473 14 6 0.000000385 0.000001724 0.000001257 15 6 -0.000002015 0.000001396 0.000000081 16 6 -0.000000682 0.000001685 0.000000596 17 6 0.000001379 0.000002139 0.000000552 18 6 -0.000000280 -0.000000714 0.000002305 19 6 0.000000061 -0.000002269 -0.000001227 20 6 0.000000104 -0.000000296 -0.000000298 21 6 0.000001081 -0.000000870 -0.000000019 22 6 0.000000760 -0.000000988 -0.000001759 23 6 -0.000000233 -0.000001809 -0.000000771 24 6 -0.000001408 -0.000001118 -0.000001053 25 6 0.000000038 -0.000001561 -0.000000191 26 6 -0.000000923 0.000001485 0.000000147 27 6 -0.000000864 -0.000000318 0.000000248 28 6 -0.000000204 0.000000092 -0.000000812 29 6 -0.000000886 0.000000715 0.000000208 30 6 -0.000000302 0.000001155 0.000001539 31 6 0.000001374 0.000001594 0.000001206 32 1 0.000002278 -0.000002525 -0.000001036 33 1 0.000001678 0.000000130 -0.000000145 34 1 0.000000450 -0.000000268 -0.000000483 35 1 -0.000000968 0.000002129 0.000001014 36 1 0.000000424 0.000001497 0.000000976 37 1 0.000000467 0.000000248 0.000000552 38 1 0.000000794 -0.000001196 -0.000000201 39 1 -0.000000785 -0.000002391 -0.000001789 40 1 -0.000000707 -0.000000984 -0.000000973 41 1 -0.000001258 -0.000000439 -0.000000649 42 1 -0.000000858 0.000000854 0.000000211 43 1 -0.000000206 0.000001973 0.000001075 44 1 0.000001229 0.000001386 0.000000586 45 1 0.000001162 -0.000000113 0.000000834 46 1 -0.000001939 0.000001124 0.000000245 47 1 -0.000001840 0.000001871 0.000000800 48 1 -0.000001876 0.000001049 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003001 RMS 0.000001215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002777 RMS 0.000000443 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 DE= 9.78D-11 DEPred=-1.16D-10 R=-8.45D-01 Trust test=-8.45D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00046 0.00228 0.00371 0.00446 0.00501 Eigenvalues --- 0.00733 0.00841 0.01005 0.01172 0.01230 Eigenvalues --- 0.01536 0.01645 0.01757 0.01787 0.01891 Eigenvalues --- 0.01954 0.01992 0.02045 0.02099 0.02139 Eigenvalues --- 0.02227 0.02253 0.02307 0.02337 0.02352 Eigenvalues --- 0.02416 0.02539 0.02651 0.02713 0.02805 Eigenvalues --- 0.02908 0.03158 0.03555 0.04205 0.04769 Eigenvalues --- 0.04987 0.05059 0.05379 0.05443 0.05539 Eigenvalues --- 0.05594 0.05897 0.06120 0.06522 0.06962 Eigenvalues --- 0.08154 0.08333 0.08853 0.08926 0.11057 Eigenvalues --- 0.11465 0.12785 0.12822 0.14036 0.14206 Eigenvalues --- 0.14373 0.14685 0.14876 0.15301 0.15410 Eigenvalues --- 0.15523 0.15699 0.15841 0.15930 0.16708 Eigenvalues --- 0.16985 0.17864 0.18580 0.19042 0.20020 Eigenvalues --- 0.20786 0.21227 0.21803 0.22060 0.22270 Eigenvalues --- 0.22378 0.22766 0.23208 0.23534 0.23671 Eigenvalues --- 0.23942 0.24590 0.25119 0.25355 0.27644 Eigenvalues --- 0.27781 0.28793 0.29120 0.29759 0.30577 Eigenvalues --- 0.31039 0.31398 0.33242 0.33680 0.34027 Eigenvalues --- 0.34241 0.34439 0.34729 0.34867 0.34945 Eigenvalues --- 0.35013 0.35371 0.35432 0.35549 0.35611 Eigenvalues --- 0.35765 0.35964 0.36141 0.36214 0.36644 Eigenvalues --- 0.37043 0.37311 0.37726 0.39314 0.40218 Eigenvalues --- 0.41182 0.41733 0.42808 0.43593 0.43731 Eigenvalues --- 0.44707 0.45052 0.46036 0.46452 0.47394 Eigenvalues --- 0.47882 0.48188 0.49437 0.49751 0.50114 Eigenvalues --- 0.51347 0.51496 0.52280 0.54072 0.60682 Eigenvalues --- 0.61119 0.64046 1.26077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 184 183 182 181 180 RFO step: Lambda=-1.05153305D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.00811 -0.06616 -0.04403 0.41730 0.70099 Iteration 1 RMS(Cart)= 0.00005336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00001 0.00001 3.27539 R2 3.24656 0.00000 0.00000 0.00001 0.00001 3.24658 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 -0.00001 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00001 0.00000 2.55559 R8 2.54012 0.00000 0.00000 -0.00001 -0.00001 2.54011 R9 2.73570 0.00000 -0.00001 -0.00001 -0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49731 0.00000 0.00000 -0.00001 -0.00001 2.49730 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06049 0.00000 0.00000 0.00000 0.00001 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 -0.00001 -0.00001 2.78673 R32 2.71258 0.00000 0.00000 0.00001 0.00001 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00001 0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 -0.00001 -0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 -0.00001 -0.00001 2.61717 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 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86061 0.00000 0.00000 0.00002 0.00002 1.86063 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11300 0.00000 0.00000 -0.00001 -0.00001 2.11299 A5 2.25552 0.00000 0.00000 0.00001 0.00001 2.25553 A6 1.78838 0.00000 0.00000 0.00000 -0.00001 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00001 1.95767 A9 2.00893 0.00000 0.00000 -0.00001 0.00000 2.00892 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00001 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 0.00000 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 -0.00001 -0.00002 1.95448 A16 1.90063 0.00000 0.00000 -0.00002 -0.00002 1.90062 A17 1.86029 0.00000 0.00000 0.00001 0.00001 1.86030 A18 1.93134 0.00000 0.00000 0.00001 0.00001 1.93136 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 0.00001 0.00001 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86965 0.00000 0.00000 0.00001 0.00001 1.86966 A24 1.91500 0.00000 0.00000 -0.00001 -0.00001 1.91499 A25 1.90810 0.00000 -0.00001 0.00000 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92753 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91483 0.00000 0.00000 0.00002 0.00002 1.91485 A31 1.90222 0.00000 0.00000 -0.00001 -0.00001 1.90221 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 -0.00001 0.00001 0.00000 1.92286 A34 1.92530 0.00000 0.00000 -0.00001 -0.00001 1.92529 A35 1.92877 0.00000 0.00001 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89668 0.00000 0.00000 0.00001 0.00001 1.89669 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14639 0.00000 0.00000 -0.00001 -0.00001 2.14638 A41 2.15192 0.00000 0.00000 0.00001 0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 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 0.00001 0.00001 0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00001 0.00001 2.11337 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 -0.00001 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00001 0.00001 0.00001 2.09186 A58 2.09285 0.00000 0.00000 -0.00001 -0.00001 2.09284 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08787 A61 2.09572 0.00000 0.00000 0.00001 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00001 0.00001 2.09925 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08885 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 -0.00001 0.00000 2.11827 A80 2.08327 0.00000 0.00000 0.00001 0.00000 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05170 0.00000 0.00000 0.00001 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00003 0.00003 3.14153 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00025 0.00000 0.00001 -0.00002 -0.00001 0.00024 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00808 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11310 0.00000 0.00000 0.00001 0.00001 -3.11308 D5 1.26449 0.00000 -0.00001 -0.00006 -0.00008 1.26441 D6 -0.84894 0.00000 -0.00002 -0.00005 -0.00007 -0.84901 D7 -2.94997 0.00000 -0.00002 -0.00006 -0.00008 -2.95005 D8 0.00508 0.00000 0.00000 0.00000 -0.00001 0.00507 D9 3.08667 0.00000 0.00001 0.00006 0.00007 3.08674 D10 -0.00608 0.00000 0.00000 0.00002 0.00002 -0.00607 D11 -3.14014 0.00000 -0.00001 0.00002 0.00001 -3.14013 D12 -3.08131 0.00000 -0.00001 -0.00005 -0.00006 -3.08138 D13 0.06782 0.00000 -0.00002 -0.00005 -0.00007 0.06775 D14 -1.58259 0.00000 0.00000 -0.00005 -0.00005 -1.58264 D15 2.55897 0.00000 0.00000 -0.00004 -0.00004 2.55893 D16 0.51527 0.00000 0.00000 -0.00005 -0.00005 0.51522 D17 1.48601 0.00000 0.00001 0.00003 0.00004 1.48605 D18 -0.65562 0.00000 0.00001 0.00003 0.00005 -0.65557 D19 -2.69932 0.00000 0.00001 0.00002 0.00004 -2.69928 D20 -0.00262 0.00000 0.00001 -0.00002 -0.00001 -0.00263 D21 3.13199 0.00000 0.00000 0.00001 0.00001 3.13200 D22 -0.00085 0.00000 -0.00001 0.00003 0.00002 -0.00083 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13533 D24 0.00411 0.00000 0.00001 -0.00003 -0.00002 0.00409 D25 3.13782 0.00000 0.00001 -0.00003 -0.00001 3.13781 D26 -0.00853 0.00000 0.00000 0.00003 0.00002 -0.00850 D27 -3.13583 0.00000 0.00000 0.00001 0.00001 -3.13581 D28 0.01516 0.00000 0.00000 -0.00003 -0.00003 0.01513 D29 -3.13630 0.00000 0.00000 -0.00005 -0.00005 -3.13634 D30 0.95273 0.00000 0.00000 -0.00002 -0.00003 0.95270 D31 3.07485 0.00000 0.00000 -0.00003 -0.00002 3.07483 D32 -1.09202 0.00000 0.00000 -0.00004 -0.00004 -1.09206 D33 3.07682 0.00000 -0.00001 -0.00004 -0.00005 3.07677 D34 -1.08424 0.00000 0.00000 -0.00004 -0.00004 -1.08428 D35 1.03207 0.00000 0.00000 -0.00006 -0.00006 1.03201 D36 -1.11122 0.00000 -0.00001 -0.00003 -0.00003 -1.11125 D37 1.01091 0.00000 0.00000 -0.00003 -0.00003 1.01088 D38 3.12722 0.00000 0.00000 -0.00004 -0.00004 3.12718 D39 -1.04234 0.00000 0.00002 -0.00003 -0.00001 -1.04236 D40 1.08945 0.00000 0.00001 -0.00001 0.00000 1.08945 D41 -3.13061 0.00000 0.00001 -0.00002 0.00000 -3.13061 D42 3.12829 0.00000 0.00001 -0.00003 -0.00002 3.12827 D43 -1.02311 0.00000 0.00001 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00001 -0.00001 0.00000 1.04002 D45 1.02371 0.00000 0.00002 -0.00001 0.00000 1.02371 D46 -3.12768 0.00000 0.00001 0.00001 0.00002 -3.12766 D47 -1.06455 0.00000 0.00001 0.00000 0.00002 -1.06454 D48 -0.02878 0.00000 0.00000 0.00002 0.00002 -0.02876 D49 -3.13850 0.00000 0.00000 0.00003 0.00003 -3.13847 D50 2.04346 0.00000 0.00000 0.00003 0.00003 2.04349 D51 -1.06625 0.00000 0.00000 0.00004 0.00004 -1.06622 D52 -2.13103 0.00000 0.00000 0.00001 0.00001 -2.13102 D53 1.04244 0.00000 0.00000 0.00002 0.00002 1.04246 D54 1.00706 0.00000 -0.00001 0.00004 0.00003 1.00709 D55 3.10353 0.00000 -0.00001 0.00003 0.00002 3.10355 D56 -1.08916 0.00000 -0.00001 0.00002 0.00002 -1.08914 D57 -1.13153 0.00000 0.00000 0.00002 0.00002 -1.13151 D58 0.96494 0.00000 -0.00001 0.00002 0.00002 0.96495 D59 3.05544 0.00000 0.00000 0.00001 0.00001 3.05545 D60 3.08502 0.00000 0.00000 0.00002 0.00002 3.08504 D61 -1.10169 0.00000 -0.00001 0.00002 0.00001 -1.10168 D62 0.98881 0.00000 0.00000 0.00001 0.00001 0.98881 D63 2.36969 0.00000 0.00000 -0.00002 -0.00002 2.36967 D64 -0.78750 0.00000 -0.00001 0.00000 -0.00001 -0.78751 D65 -1.76455 0.00000 -0.00001 -0.00001 -0.00001 -1.76456 D66 1.36145 0.00000 -0.00001 0.00001 0.00000 1.36145 D67 0.30967 0.00000 -0.00001 -0.00001 -0.00001 0.30965 D68 -2.84752 0.00000 -0.00001 0.00001 0.00000 -2.84753 D69 -0.01467 0.00000 0.00001 0.00001 0.00003 -0.01464 D70 3.13763 0.00000 0.00001 0.00003 0.00004 3.13767 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00002 0.00002 -0.02642 D73 2.83194 0.00000 0.00002 -0.00001 0.00001 2.83195 D74 -0.30743 0.00000 0.00002 0.00000 0.00002 -0.30742 D75 -0.32085 0.00000 0.00002 -0.00003 -0.00001 -0.32086 D76 2.82296 0.00000 0.00002 -0.00002 0.00000 2.82296 D77 3.13259 0.00000 0.00000 0.00000 0.00001 3.13259 D78 -0.02754 0.00000 0.00000 0.00006 0.00006 -0.02748 D79 -0.01121 0.00000 0.00000 -0.00001 0.00000 -0.01121 D80 3.11185 0.00000 0.00000 0.00005 0.00005 3.11190 D81 -3.13623 0.00000 0.00000 -0.00003 -0.00003 -3.13626 D82 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00754 0.00000 0.00000 -0.00002 -0.00002 0.00752 D84 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14057 D85 0.00728 0.00000 0.00000 0.00002 0.00002 0.00730 D86 3.13921 0.00000 0.00000 0.00002 0.00002 3.13923 D87 -3.11603 0.00000 0.00000 -0.00004 -0.00004 -3.11606 D88 0.01590 0.00000 0.00000 -0.00004 -0.00003 0.01587 D89 3.13797 0.00000 -0.00001 0.00001 0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00039 D91 0.00602 0.00000 -0.00001 0.00001 0.00001 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00001 -0.00004 -0.00003 3.14157 D94 0.00318 0.00000 0.00001 0.00000 0.00001 0.00318 D95 -0.00401 0.00000 0.00000 -0.00002 -0.00002 -0.00403 D96 3.14075 0.00000 0.00000 0.00002 0.00002 3.14077 D97 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13506 D99 3.13840 0.00000 0.00000 -0.00001 -0.00001 3.13840 D100 0.00335 0.00000 0.00000 -0.00003 -0.00003 0.00332 D101 -3.10967 0.00000 0.00000 0.00002 0.00002 -3.10964 D102 0.02720 0.00000 0.00000 0.00003 0.00003 0.02723 D103 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D104 3.13863 0.00000 0.00000 0.00002 0.00002 3.13865 D105 -0.02212 0.00000 -0.00001 -0.00003 -0.00004 -0.02216 D106 3.10873 0.00000 0.00000 -0.00001 -0.00001 3.10872 D107 -3.13279 0.00000 -0.00001 -0.00002 -0.00003 -3.13282 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13916 0.00000 0.00001 -0.00002 -0.00001 3.13915 D110 -0.00044 0.00000 0.00000 -0.00001 0.00000 -0.00044 D111 0.00233 0.00000 0.00001 -0.00002 -0.00002 0.00231 D112 -3.13727 0.00000 0.00000 -0.00001 -0.00001 -3.13728 D113 -3.14042 0.00000 -0.00001 0.00000 -0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 -0.00001 -0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00002 0.00002 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00001 0.00001 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13175 0.00000 0.00002 0.00000 0.00002 3.13177 D122 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00070 D123 -0.00874 0.00000 0.00001 0.00002 0.00003 -0.00871 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 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.301433D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992880 7.927757 6.677278 2 9 0 -2.006950 10.812328 2.835647 3 9 0 2.412079 9.469325 -0.000099 4 8 0 1.073022 8.393459 4.471305 5 7 0 1.117227 11.169767 5.084374 6 7 0 2.151782 10.906666 5.914648 7 7 0 2.699508 12.551056 4.462317 8 7 0 -0.511369 7.358222 6.486277 9 7 0 3.789827 4.281704 11.978468 10 6 0 3.071456 11.759531 5.503100 11 6 0 1.463939 12.145443 4.227262 12 6 0 -0.104892 10.396175 5.145296 13 6 0 -0.064449 9.169035 4.193455 14 6 0 -1.365170 8.319467 4.372190 15 6 0 -1.373761 7.104265 3.433560 16 6 0 -1.499363 7.859348 5.800399 17 6 0 -2.209257 7.235719 8.040579 18 6 0 -0.890945 7.007134 7.765375 19 6 0 2.997853 4.744103 11.268368 20 6 0 0.109668 6.428957 8.681425 21 6 0 -0.108381 6.398439 10.064258 22 6 0 0.832838 5.843552 10.916371 23 6 0 2.017503 5.316086 10.389596 24 6 0 2.251250 5.348841 9.010502 25 6 0 1.300553 5.902533 8.167335 26 6 0 0.062509 9.652355 2.751366 27 6 0 1.188021 9.325387 1.997144 28 6 0 1.313300 9.799587 0.701572 29 6 0 0.352999 10.600177 0.105797 30 6 0 -0.775535 10.932514 0.846845 31 6 0 -0.899204 10.457718 2.141290 32 1 0 4.042541 11.816913 5.974174 33 1 0 0.794405 12.524832 3.468829 34 1 0 0.904660 7.946530 5.320490 35 1 0 -2.219761 8.957070 4.135864 36 1 0 -2.757790 7.022109 8.945792 37 1 0 -1.011551 6.825551 10.485896 38 1 0 0.658262 5.825388 11.985926 39 1 0 3.169936 4.940306 8.605369 40 1 0 1.475349 5.924201 7.098177 41 1 0 1.961311 8.705336 2.430143 42 1 0 0.485500 10.953694 -0.909440 43 1 0 -1.558847 11.555791 0.432516 44 1 0 -0.946223 11.045193 4.900670 45 1 0 -0.210288 10.061499 6.177606 46 1 0 -0.494621 6.482304 3.614697 47 1 0 -2.270400 6.502957 3.599962 48 1 0 -1.365023 7.426680 2.389988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904175 0.000000 3 F 8.727966 5.419680 0.000000 4 O 4.649167 4.244117 4.789992 0.000000 5 N 5.471833 3.865879 5.515434 2.843535 0.000000 6 N 5.993584 5.175346 6.092449 3.092437 1.352362 7 N 7.660563 5.274465 5.430731 4.464432 2.190554 8 N 2.553184 5.243540 7.421347 2.764439 4.375561 9 N 9.348873 12.642897 13.126144 8.980259 10.105282 10 C 7.268931 5.814009 5.997084 4.048305 2.083785 11 C 6.607169 3.969995 5.092265 3.780179 1.344170 12 C 4.096405 3.020842 5.802524 2.419218 1.447664 13 C 4.035574 2.883984 4.879474 1.404478 2.488579 14 C 2.848914 2.997866 5.891239 2.441327 3.846260 15 C 3.717713 3.808957 5.631706 2.953926 5.045643 16 C 1.733260 4.215149 7.178940 2.944304 4.279966 17 C 1.718014 6.318574 9.539301 4.985322 5.939814 18 C 2.539613 6.326704 8.790617 4.077985 5.343037 19 C 8.191620 11.531790 12.233119 7.951279 9.114148 20 C 3.986077 7.607045 9.482289 4.744726 6.035664 21 C 4.704336 8.679850 10.820090 6.054497 7.004779 22 C 6.078645 9.902082 11.610751 6.935314 7.903267 23 C 6.760626 10.171875 11.196019 6.737094 7.951193 24 C 6.292507 9.279590 9.909349 5.591264 7.112220 25 C 4.975477 7.966967 8.981340 4.462860 6.105900 26 C 5.265209 2.373878 3.622781 2.358845 2.976222 27 C 6.429383 3.622419 2.346916 2.646354 3.596907 28 C 7.599737 4.074798 1.344891 4.030610 4.596171 29 C 7.843539 3.614754 2.351564 4.944259 5.068994 30 C 6.923809 2.342256 3.608202 4.795902 4.647094 31 C 5.599944 1.354615 4.065349 3.685079 3.637960 32 H 8.069513 6.888823 6.622802 4.774588 3.125380 33 H 6.765410 3.343827 4.897596 4.260379 2.133167 34 H 4.126990 4.781707 5.735843 0.974272 3.238857 35 H 2.848857 2.275485 6.230773 3.357468 4.114752 36 H 2.453899 7.229342 10.618163 6.047871 6.865084 37 H 4.432391 8.683980 11.343142 6.555843 7.251231 38 H 6.777354 10.756418 12.649860 7.952141 8.740965 39 H 7.114963 9.724735 9.753997 5.780294 7.444273 40 H 4.914923 7.361342 7.989424 3.627611 5.630242 41 H 6.571666 4.511202 2.587073 2.247814 3.718983 42 H 8.877709 4.500885 2.596529 5.987688 6.030885 43 H 7.363160 2.555107 4.506524 5.765318 5.380536 44 H 4.130805 2.333172 6.146470 3.360565 2.075354 45 H 3.541940 3.867871 6.737323 2.709373 2.045902 46 H 4.208329 4.652221 5.517060 2.616065 5.170137 47 H 3.467262 4.384548 6.609493 3.938490 5.954713 48 H 4.613226 3.474664 4.914410 3.348224 5.237555 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473319 6.432082 0.000000 9 N 9.129250 11.227800 7.624264 0.000000 10 C 1.320057 1.359443 5.759756 9.917880 0.000000 11 C 2.203400 1.321516 5.649998 11.284030 2.088253 12 C 2.438254 3.602032 3.345537 9.962321 3.475046 13 C 3.300538 4.376051 2.955641 9.967340 4.273142 14 C 4.630521 5.868226 2.474335 10.036582 5.726836 15 C 5.748347 6.878764 3.182341 10.375207 6.761245 16 C 4.757106 6.436856 1.302954 8.885022 6.015995 17 C 6.083921 8.071725 2.305143 7.760295 7.402000 18 C 5.281072 7.384891 1.379649 6.862050 6.588155 19 C 8.207029 10.361460 6.482025 1.159861 9.080747 20 C 5.645809 7.873262 2.463309 5.387463 6.876697 21 C 6.530827 8.781838 3.726329 4.831231 7.723783 22 C 7.238229 9.493676 4.871021 3.508732 8.325486 23 C 7.162246 9.377770 5.079509 2.595302 8.155161 24 C 6.362674 8.529879 4.247515 3.509248 7.353337 25 C 5.553425 7.738675 2.868457 4.832008 6.673730 26 C 3.993084 4.275932 4.420628 11.308236 4.589771 27 C 4.333142 4.332045 5.187484 11.481941 4.665202 28 C 5.394890 4.861621 6.538539 12.796429 5.476053 29 C 6.088703 5.318957 7.208879 13.881470 6.153453 30 C 5.852562 5.269463 6.681957 13.747320 6.096229 31 C 4.873223 4.766546 5.351281 12.525982 5.363079 32 H 2.099300 2.151375 6.393768 9.638194 1.080838 33 H 3.231558 2.148750 6.124043 12.220297 3.147841 34 H 3.266610 5.015935 1.926215 8.129194 4.389456 35 H 5.106406 6.101026 3.316529 10.930719 6.141669 36 H 6.955682 8.969554 3.347923 7.718693 8.262893 37 H 6.896265 9.101476 4.065817 5.634905 8.114392 38 H 8.056699 10.295921 5.827843 3.491378 9.113978 39 H 6.623750 8.678116 4.887624 3.492250 7.492369 40 H 5.165584 7.236127 2.525448 5.645515 6.256429 41 H 4.126004 4.411829 4.937721 10.680940 4.472537 42 H 7.024734 6.025710 8.283587 14.883958 6.961121 43 H 6.651609 5.946717 7.440754 14.657068 6.869646 44 H 3.262664 3.968770 4.036955 10.875209 4.124918 45 H 2.522465 4.196073 2.737450 9.113558 3.756077 46 H 5.645193 6.910186 3.002247 9.651518 6.643199 47 H 6.656284 7.875478 3.486615 10.576373 7.732330 48 H 6.074656 6.861064 4.184853 11.331473 6.938833 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346060 1.553548 0.000000 14 C 4.760562 2.549257 1.563837 0.000000 15 C 5.839176 3.921318 2.560275 1.535517 0.000000 16 C 5.443026 2.968030 2.521215 1.506485 2.487539 17 C 7.220744 4.774883 4.810226 3.917151 4.684011 18 C 6.668279 4.355261 4.256234 3.668898 4.359721 19 C 10.330048 8.891848 8.888876 8.909347 9.277154 20 C 7.372370 5.318747 5.261199 4.931397 5.495151 21 C 8.340909 6.338619 6.491876 6.137549 6.787159 22 C 9.211747 7.410197 7.553910 7.334009 7.902590 23 C 9.215254 7.603588 7.587615 7.528077 7.942587 24 C 8.348236 6.779883 6.569649 6.589161 6.879280 25 C 7.384091 5.594713 5.322122 5.229797 5.568190 26 C 3.218348 2.512408 1.526217 2.538095 3.003501 27 C 3.605867 3.567783 2.533163 3.629257 3.682310 28 C 4.237478 4.702538 3.806447 4.778953 4.684956 29 C 4.539660 5.064368 4.351021 5.133795 5.126120 30 C 4.232453 4.383389 3.849065 4.427611 4.658804 31 C 3.575491 3.107856 2.562987 3.125085 3.625026 32 H 3.131904 4.461696 5.200922 6.636401 7.615779 33 H 1.080478 2.854900 3.538939 4.812995 5.838213 34 H 4.374793 2.655306 1.924552 2.488068 3.075893 35 H 4.872752 2.750027 2.166475 1.092115 2.154491 36 H 8.144696 5.732884 5.869249 4.953823 5.683923 37 H 8.579032 6.487942 6.781130 6.303509 7.067129 38 H 10.039376 8.262489 8.510282 8.263394 8.882995 39 H 8.601875 7.243142 6.914360 7.064398 7.216336 40 H 6.851725 5.129275 4.619235 4.608346 4.789509 41 H 3.912972 3.807911 2.725434 3.871165 3.833142 42 H 5.363145 6.108946 5.433875 6.185446 6.093981 43 H 4.887230 5.066457 4.698350 5.102189 5.371834 44 H 2.733662 1.090369 2.190354 2.807916 4.226833 45 H 3.309033 1.090313 2.180508 2.761875 4.198653 46 H 6.023482 4.220546 2.781821 2.169520 1.092031 47 H 6.795325 4.715361 3.510900 2.171517 1.092347 48 H 5.800460 4.242352 2.824852 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226561 1.365993 0.000000 19 C 7.734882 6.613680 5.702194 0.000000 20 C 3.596570 2.537511 1.474673 4.227602 0.000000 21 C 4.716946 3.034797 2.503553 3.719596 1.400251 22 C 5.972920 4.411649 3.775463 2.453565 2.420879 23 C 6.316428 5.202727 4.266760 1.435441 2.792161 24 C 5.538458 4.939350 3.764793 2.453790 2.421016 25 C 4.155845 3.756624 2.486841 3.720107 1.399864 26 C 3.866642 6.243143 5.748614 10.258972 6.749676 27 C 4.882218 7.240948 6.555066 10.498536 7.364223 28 C 6.137885 8.534802 7.909096 11.834391 8.745738 29 C 6.585733 8.991413 8.551403 12.879901 9.539376 30 C 5.874178 8.214114 7.955375 12.694212 9.079992 31 C 4.527781 6.848294 6.598253 11.451463 7.747394 32 H 6.812138 8.021368 7.119105 8.896319 7.199081 33 H 5.697748 7.609047 7.193449 11.235112 8.049827 34 H 2.453007 4.195309 3.175551 7.072075 3.772389 35 H 2.120057 4.267313 4.329129 9.790056 5.699098 36 H 3.489714 1.079781 2.208782 6.611436 2.940073 37 H 4.822922 2.753599 2.729240 4.584758 2.161141 38 H 6.859526 5.077151 4.648614 2.675398 3.403672 39 H 6.179889 5.875681 4.633370 2.675756 3.403984 40 H 3.778616 4.023000 2.686493 4.593598 2.150939 41 H 4.904140 7.143557 6.283626 9.740637 6.905723 42 H 7.650921 10.059220 9.629245 13.898559 10.611277 43 H 6.517775 8.773179 8.654894 13.585959 9.854586 44 H 3.356350 5.095722 4.951314 9.788107 6.059592 45 H 2.579432 3.930849 3.509052 8.030113 4.423442 46 H 2.771831 4.805835 4.202458 8.590542 5.102915 47 H 2.697446 4.501084 4.416758 9.468500 5.611725 48 H 3.440370 5.716500 5.412537 10.249709 6.538527 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407637 1.399694 0.000000 24 C 2.789250 2.426720 1.399146 0.000000 25 C 2.414402 2.789164 2.407567 1.386121 0.000000 26 C 8.005971 9.042549 8.998211 7.904911 6.702734 27 C 8.679056 9.581333 9.337869 8.132071 7.056901 28 C 10.062249 10.964632 10.698387 9.472445 8.421686 29 C 10.818429 11.820501 11.681127 10.510645 9.378386 30 C 10.293863 11.396479 11.419694 10.343313 9.121426 31 C 8.937369 10.064420 10.147813 9.122065 7.867774 32 H 7.957311 8.390980 8.115263 7.366408 6.878106 33 H 9.046955 10.005341 10.067721 9.182995 8.135539 34 H 5.091774 5.978424 5.818375 4.709297 3.526922 35 H 6.793406 8.061490 8.385722 7.534677 6.162432 36 H 2.942668 4.262016 5.272428 5.281524 4.281308 37 H 1.084398 2.133401 3.385694 3.873413 3.401987 38 H 2.146844 1.083862 2.157591 3.408498 3.873000 39 H 3.873224 3.408608 2.157029 1.083982 2.147637 40 H 3.395694 3.872716 3.390748 2.142440 1.083569 41 H 8.239242 9.026589 8.651188 7.392648 6.419320 42 H 11.896432 12.887358 12.719979 11.529853 10.419519 43 H 11.021460 12.176249 12.282819 11.252774 9.998146 44 H 6.996924 8.149281 8.469631 7.717706 6.493540 45 H 5.341765 6.429236 6.724794 6.024418 4.851665 46 H 6.461660 7.448798 7.319159 6.159485 4.928012 47 H 6.817064 7.974630 8.117505 7.145015 5.828645 48 H 7.844160 8.946289 8.938110 7.824707 6.542634 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405787 1.385303 0.000000 29 C 2.825205 2.428898 1.384945 0.000000 30 C 2.443015 2.785964 2.380727 1.390391 0.000000 31 C 1.394881 2.378962 2.720496 2.394062 1.384309 32 H 5.559898 5.492973 6.270461 7.037827 7.091228 33 H 3.049844 3.543619 3.918408 3.899887 3.446010 34 H 3.196789 3.609179 4.993517 5.877006 5.634950 35 H 2.758443 4.040144 4.998671 5.055723 4.099489 36 H 7.296794 8.316143 9.604963 10.031206 9.209427 37 H 8.304660 9.118455 10.487269 11.129072 10.480179 38 H 10.013876 10.597472 11.981652 12.807391 12.337651 39 H 8.131966 8.174691 9.462014 10.593017 10.567308 40 H 5.898307 6.137684 7.480737 8.486330 8.320386 41 H 2.146038 1.081633 2.145987 3.402893 3.867490 42 H 3.908184 3.404871 2.147691 1.083161 2.162220 43 H 3.410121 3.868856 3.377259 2.162197 1.083384 44 H 2.752644 3.992894 4.928428 4.987667 4.058981 45 H 3.461349 4.469161 5.690067 6.121628 5.430947 46 H 3.332410 3.678435 4.770664 5.476104 5.248265 47 H 4.010148 4.742976 5.666687 5.989877 5.425426 48 H 2.668721 3.205847 3.956622 4.270857 3.875521 31 32 33 34 35 31 C 0.000000 32 H 6.399942 0.000000 33 H 2.983895 4.162727 0.000000 34 H 4.434784 5.025282 4.939803 0.000000 35 H 2.823852 7.125623 4.717950 3.490922 0.000000 36 H 7.845955 8.835449 8.537867 5.235543 5.212385 37 H 9.101522 8.415056 9.218596 5.622266 6.806324 38 H 10.990953 9.137444 10.837068 6.999142 8.928266 39 H 9.422529 7.414334 9.463204 4.995927 8.072156 40 H 7.124746 6.525175 7.563345 2.752393 5.623827 41 H 3.367020 5.154957 4.126631 3.169607 4.522634 42 H 3.386790 7.796270 4.661881 6.930423 6.063006 43 H 2.135603 7.883762 3.961821 6.556518 4.572192 44 H 2.821617 5.160981 2.696161 3.633694 2.562632 45 H 4.113811 4.605369 3.796695 2.539852 3.070253 46 H 4.258935 7.389927 6.180211 2.647957 3.061403 47 H 4.432611 8.586514 6.758195 3.889103 2.512454 48 H 3.076692 7.833408 5.640761 3.742933 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336644 0.000000 38 H 4.726940 2.457375 0.000000 39 H 6.291877 4.957354 4.303492 0.000000 40 H 4.747478 4.298109 4.956561 2.472105 0.000000 41 H 8.219297 8.790145 10.065040 7.332779 5.455402 42 H 11.095129 12.212142 13.878755 11.571458 9.507762 43 H 9.719444 11.124079 13.085655 11.529161 9.238625 44 H 5.985816 7.000314 8.945479 8.242403 6.075987 45 H 4.836373 5.447452 7.241243 6.598982 4.561366 46 H 5.816691 6.899160 8.475740 6.380717 4.040655 47 H 5.393048 7.007485 8.908454 7.556006 5.157819 48 H 6.714316 8.125885 9.936792 8.085720 5.700193 41 42 43 44 45 41 H 0.000000 42 H 4.287884 0.000000 43 H 4.950467 2.518477 0.000000 44 H 4.475734 5.984613 4.538768 0.000000 45 H 4.538557 7.176793 6.087494 1.771954 0.000000 46 H 3.518045 6.435975 6.082690 4.762103 4.411347 47 H 4.911856 6.909324 6.005843 4.906852 4.852991 48 H 3.563857 5.172088 4.573710 4.424088 4.756231 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774642 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319095 0.0729724 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4733479427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4308918560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000078 0.000013 -0.000015 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3659 3589. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3635. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3659 3589. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002010 0.000000460 0.000003120 2 9 0.000001195 0.000002835 -0.000000513 3 9 -0.000000133 -0.000001526 -0.000001514 4 8 0.000000979 0.000000789 -0.000003039 5 7 0.000002639 -0.000001972 0.000008805 6 7 0.000001533 0.000003154 -0.000003145 7 7 0.000007187 0.000001606 0.000003825 8 7 -0.000000049 -0.000000957 -0.000003226 9 7 -0.000001802 -0.000002374 -0.000002437 10 6 -0.000000354 -0.000004169 -0.000005073 11 6 -0.000000343 -0.000002519 -0.000001862 12 6 0.000001370 0.000003459 -0.000002384 13 6 -0.000004850 -0.000001784 0.000001248 14 6 0.000000096 0.000002768 0.000000772 15 6 -0.000003733 0.000002248 0.000003031 16 6 -0.000001919 0.000001731 0.000000076 17 6 -0.000002178 0.000001303 0.000000415 18 6 -0.000002484 0.000001578 -0.000001337 19 6 -0.000001252 -0.000000836 -0.000003136 20 6 0.000003219 0.000000678 0.000000736 21 6 -0.000001577 -0.000003502 -0.000001860 22 6 0.000003781 -0.000001894 -0.000001322 23 6 0.000000947 -0.000002285 0.000000867 24 6 -0.000003906 -0.000003911 -0.000000066 25 6 0.000001397 0.000001301 -0.000000050 26 6 0.000001761 -0.000000678 0.000002214 27 6 -0.000002250 -0.000000877 0.000002930 28 6 0.000000301 0.000000280 -0.000001812 29 6 -0.000000846 0.000001409 -0.000002261 30 6 -0.000001612 0.000003390 0.000001335 31 6 -0.000001995 0.000000004 0.000001518 32 1 0.000002403 -0.000002135 -0.000001383 33 1 0.000002945 -0.000000117 0.000000349 34 1 -0.000002747 -0.000000721 -0.000001174 35 1 0.000001281 0.000000182 0.000002453 36 1 0.000001207 0.000001842 -0.000000088 37 1 0.000002019 0.000001740 0.000000105 38 1 0.000001419 -0.000001553 -0.000000437 39 1 -0.000000830 -0.000001561 -0.000001108 40 1 -0.000001445 -0.000001298 -0.000000440 41 1 0.000000083 -0.000000699 0.000000758 42 1 -0.000000973 0.000000804 0.000000047 43 1 -0.000001263 0.000002375 0.000001077 44 1 0.000001305 -0.000002097 0.000001568 45 1 0.000001859 0.000001218 0.000001416 46 1 -0.000000901 0.000000371 0.000000004 47 1 -0.000001865 0.000000831 0.000000169 48 1 -0.000001628 0.000001105 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008805 RMS 0.000002147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004642 RMS 0.000001323 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 DE= 1.05D-09 DEPred=-2.30D-10 R=-4.55D+00 Trust test=-4.55D+00 RLast= 3.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00123 0.00273 0.00314 0.00426 0.00477 Eigenvalues --- 0.00601 0.00736 0.00900 0.01220 0.01297 Eigenvalues --- 0.01515 0.01665 0.01739 0.01807 0.01898 Eigenvalues --- 0.01952 0.01993 0.02058 0.02097 0.02160 Eigenvalues --- 0.02202 0.02237 0.02267 0.02317 0.02360 Eigenvalues --- 0.02436 0.02488 0.02563 0.02679 0.02795 Eigenvalues --- 0.02901 0.03168 0.03522 0.04380 0.04878 Eigenvalues --- 0.04952 0.05070 0.05401 0.05462 0.05565 Eigenvalues --- 0.05570 0.05941 0.06542 0.06651 0.07046 Eigenvalues --- 0.08195 0.08392 0.08520 0.08867 0.09875 Eigenvalues --- 0.11613 0.12766 0.13248 0.14009 0.14212 Eigenvalues --- 0.14409 0.14704 0.14877 0.15327 0.15427 Eigenvalues --- 0.15510 0.15667 0.15866 0.15938 0.16418 Eigenvalues --- 0.16969 0.17993 0.18414 0.19291 0.19727 Eigenvalues --- 0.20876 0.21153 0.21568 0.21996 0.22230 Eigenvalues --- 0.22366 0.22986 0.23178 0.23463 0.23566 Eigenvalues --- 0.23918 0.24528 0.25174 0.25529 0.27632 Eigenvalues --- 0.28186 0.28798 0.29109 0.29777 0.30003 Eigenvalues --- 0.31046 0.32339 0.32991 0.33680 0.34158 Eigenvalues --- 0.34267 0.34461 0.34792 0.34894 0.34936 Eigenvalues --- 0.35216 0.35396 0.35429 0.35563 0.35614 Eigenvalues --- 0.35759 0.35955 0.36135 0.36515 0.36817 Eigenvalues --- 0.36996 0.37278 0.37810 0.38871 0.40315 Eigenvalues --- 0.41091 0.41757 0.42843 0.43389 0.43954 Eigenvalues --- 0.45292 0.45987 0.46376 0.46648 0.47356 Eigenvalues --- 0.48061 0.48292 0.49329 0.50307 0.50471 Eigenvalues --- 0.51307 0.51667 0.52874 0.54301 0.60193 Eigenvalues --- 0.61219 0.64335 1.25113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 185 184 183 182 181 RFO step: Lambda=-9.11997531D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03783 0.10301 0.12818 0.12478 0.60620 Iteration 1 RMS(Cart)= 0.00006146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 -0.00001 0.00000 -0.00001 3.27538 R2 3.24658 0.00000 -0.00001 0.00000 -0.00001 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 -0.00001 0.00000 -0.00001 2.55559 R8 2.54011 0.00000 0.00001 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00001 0.00000 0.00000 2.73569 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49730 0.00000 0.00001 0.00000 0.00001 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84683 R25 2.06380 0.00000 -0.00001 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00001 0.00000 0.00001 2.78673 R32 2.71259 0.00000 -0.00001 0.00000 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 -0.00001 0.00000 -0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61784 0.00000 0.00001 0.00000 0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00001 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 -0.00002 0.00000 -0.00001 1.86062 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91279 A4 2.11299 0.00000 0.00001 0.00000 0.00001 2.11300 A5 2.25553 0.00000 -0.00001 0.00000 -0.00001 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00001 1.78838 A7 1.78572 0.00000 -0.00001 0.00000 -0.00001 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00892 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 -0.00001 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90062 0.00000 0.00002 -0.00001 0.00001 1.90063 A17 1.86030 0.00000 -0.00001 0.00000 -0.00001 1.86029 A18 1.93136 0.00000 -0.00001 0.00000 -0.00001 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 -0.00001 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86966 0.00000 -0.00001 0.00000 -0.00001 1.86964 A24 1.91499 0.00000 0.00001 0.00000 0.00001 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00001 0.00000 0.00000 1.88489 A30 1.91485 0.00000 -0.00002 0.00000 -0.00002 1.91483 A31 1.90221 0.00000 0.00001 0.00000 0.00001 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 -0.00001 0.00000 -0.00001 1.92286 A34 1.92529 0.00000 0.00001 0.00000 0.00001 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89669 0.00000 -0.00001 0.00000 -0.00001 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14638 0.00000 0.00001 0.00000 0.00002 2.14640 A41 2.15193 0.00000 -0.00001 0.00000 -0.00002 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 -0.00001 -0.00001 2.10972 A44 2.24729 0.00000 0.00000 0.00001 0.00001 2.24730 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00001 0.00000 0.00000 2.08175 A47 2.20844 0.00000 -0.00001 0.00000 0.00000 2.20844 A48 2.11337 0.00000 -0.00001 0.00000 -0.00001 2.11336 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09284 0.00000 0.00001 0.00000 0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08787 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 -0.00001 0.00000 -0.00001 2.09924 A67 2.13975 0.00000 0.00001 0.00000 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 -0.00001 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 -0.00002 0.00000 -0.00002 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00001 3.14189 D1 0.00024 0.00000 0.00001 0.00000 0.00001 0.00026 D2 3.12761 0.00000 0.00001 -0.00001 0.00000 3.12760 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 -0.00002 0.00000 -0.00001 -3.11309 D5 1.26441 0.00000 0.00007 0.00000 0.00007 1.26448 D6 -0.84901 0.00000 0.00005 0.00000 0.00005 -0.84895 D7 -2.95005 0.00000 0.00006 0.00000 0.00006 -2.94999 D8 0.00507 0.00000 0.00000 0.00000 0.00001 0.00508 D9 3.08674 0.00000 -0.00006 -0.00001 -0.00007 3.08667 D10 -0.00607 0.00000 -0.00002 0.00000 -0.00002 -0.00609 D11 -3.14013 0.00000 -0.00001 0.00000 -0.00002 -3.14014 D12 -3.08138 0.00000 0.00005 0.00001 0.00007 -3.08131 D13 0.06775 0.00000 0.00006 0.00001 0.00007 0.06782 D14 -1.58264 0.00000 0.00004 0.00000 0.00005 -1.58259 D15 2.55893 0.00000 0.00004 0.00000 0.00005 2.55897 D16 0.51522 0.00000 0.00005 0.00000 0.00005 0.51527 D17 1.48605 0.00000 -0.00004 -0.00001 -0.00005 1.48600 D18 -0.65557 0.00000 -0.00004 -0.00001 -0.00005 -0.65562 D19 -2.69928 0.00000 -0.00003 -0.00001 -0.00005 -2.69933 D20 -0.00263 0.00000 0.00001 0.00000 0.00001 -0.00262 D21 3.13200 0.00000 -0.00001 0.00000 -0.00001 3.13199 D22 -0.00083 0.00000 -0.00002 0.00000 -0.00002 -0.00085 D23 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00409 0.00000 0.00002 0.00000 0.00003 0.00412 D25 3.13781 0.00000 0.00002 0.00000 0.00002 3.13782 D26 -0.00850 0.00000 -0.00003 0.00000 -0.00002 -0.00852 D27 -3.13581 0.00000 -0.00002 0.00001 -0.00001 -3.13582 D28 0.01513 0.00000 0.00003 0.00000 0.00003 0.01515 D29 -3.13634 0.00000 0.00005 0.00000 0.00005 -3.13630 D30 0.95270 0.00000 0.00002 -0.00001 0.00002 0.95272 D31 3.07483 0.00000 0.00003 -0.00001 0.00002 3.07485 D32 -1.09206 0.00000 0.00004 -0.00001 0.00003 -1.09203 D33 3.07677 0.00000 0.00004 -0.00001 0.00003 3.07680 D34 -1.08428 0.00000 0.00004 -0.00001 0.00003 -1.08425 D35 1.03201 0.00000 0.00006 -0.00001 0.00004 1.03206 D36 -1.11125 0.00000 0.00003 -0.00001 0.00002 -1.11123 D37 1.01088 0.00000 0.00003 -0.00001 0.00002 1.01090 D38 3.12718 0.00000 0.00004 -0.00001 0.00003 3.12721 D39 -1.04236 0.00000 0.00003 0.00000 0.00002 -1.04233 D40 1.08945 0.00000 0.00001 0.00000 0.00000 1.08946 D41 -3.13061 0.00000 0.00001 0.00000 0.00001 -3.13060 D42 3.12827 0.00000 0.00002 0.00000 0.00002 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00001 0.00000 0.00001 1.04003 D45 1.02371 0.00000 0.00001 0.00000 0.00001 1.02372 D46 -3.12766 0.00000 -0.00001 0.00000 -0.00002 -3.12767 D47 -1.06454 0.00000 -0.00001 0.00000 -0.00001 -1.06455 D48 -0.02876 0.00000 -0.00003 0.00002 -0.00001 -0.02877 D49 -3.13847 0.00000 -0.00003 0.00001 -0.00002 -3.13849 D50 2.04349 0.00000 -0.00003 0.00002 -0.00002 2.04347 D51 -1.06622 0.00000 -0.00004 0.00000 -0.00003 -1.06625 D52 -2.13102 0.00000 -0.00002 0.00002 0.00000 -2.13102 D53 1.04246 0.00000 -0.00002 0.00000 -0.00001 1.04244 D54 1.00709 0.00000 -0.00004 -0.00001 -0.00005 1.00704 D55 3.10355 0.00000 -0.00003 -0.00002 -0.00005 3.10350 D56 -1.08914 0.00000 -0.00002 -0.00002 -0.00004 -1.08918 D57 -1.13151 0.00000 -0.00002 -0.00002 -0.00004 -1.13155 D58 0.96495 0.00000 -0.00002 -0.00002 -0.00004 0.96491 D59 3.05545 0.00000 -0.00001 -0.00002 -0.00003 3.05542 D60 3.08504 0.00000 -0.00002 -0.00002 -0.00004 3.08500 D61 -1.10168 0.00000 -0.00002 -0.00002 -0.00004 -1.10172 D62 0.98881 0.00000 -0.00001 -0.00002 -0.00003 0.98879 D63 2.36967 0.00000 0.00001 0.00002 0.00003 2.36970 D64 -0.78751 0.00000 0.00000 0.00002 0.00002 -0.78749 D65 -1.76456 0.00000 0.00000 0.00003 0.00002 -1.76454 D66 1.36145 0.00000 -0.00001 0.00002 0.00001 1.36145 D67 0.30965 0.00000 0.00000 0.00003 0.00003 0.30968 D68 -2.84753 0.00000 -0.00001 0.00002 0.00001 -2.84752 D69 -0.01464 0.00000 -0.00002 0.00000 -0.00002 -0.01466 D70 3.13767 0.00000 -0.00004 0.00000 -0.00004 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02642 0.00000 -0.00002 -0.00001 -0.00002 -0.02644 D73 2.83195 0.00000 0.00001 0.00002 0.00003 2.83198 D74 -0.30742 0.00000 0.00000 0.00001 0.00001 -0.30740 D75 -0.32086 0.00000 0.00003 0.00002 0.00005 -0.32081 D76 2.82296 0.00000 0.00002 0.00001 0.00004 2.82300 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02748 0.00000 -0.00005 0.00000 -0.00005 -0.02753 D79 -0.01121 0.00000 0.00001 0.00001 0.00001 -0.01120 D80 3.11190 0.00000 -0.00004 0.00000 -0.00004 3.11186 D81 -3.13626 0.00000 0.00002 0.00001 0.00003 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00752 0.00000 0.00001 0.00000 0.00001 0.00753 D84 -3.14057 0.00000 -0.00001 -0.00001 -0.00002 -3.14058 D85 0.00730 0.00000 -0.00002 -0.00001 -0.00002 0.00727 D86 3.13923 0.00000 -0.00002 0.00000 -0.00002 3.13921 D87 -3.11606 0.00000 0.00003 -0.00001 0.00003 -3.11604 D88 0.01587 0.00000 0.00004 0.00000 0.00004 0.01590 D89 3.13798 0.00000 -0.00001 0.00001 0.00000 3.13798 D90 0.00039 0.00000 0.00000 0.00000 0.00001 0.00040 D91 0.00603 0.00000 -0.00001 0.00000 -0.00001 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 3.14157 0.00000 0.00003 0.00000 0.00003 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00403 0.00000 0.00002 0.00000 0.00002 -0.00401 D96 3.14077 0.00000 -0.00001 0.00000 -0.00001 3.14076 D97 0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 D98 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00001 -0.00001 0.00000 3.13840 D100 0.00332 0.00000 0.00003 0.00000 0.00003 0.00335 D101 -3.10964 0.00000 -0.00002 0.00000 -0.00002 -3.10967 D102 0.02723 0.00000 -0.00003 0.00000 -0.00003 0.02720 D103 0.00177 0.00000 -0.00001 0.00001 0.00000 0.00177 D104 3.13865 0.00000 -0.00002 0.00001 -0.00001 3.13864 D105 -0.02216 0.00000 0.00003 -0.00001 0.00001 -0.02215 D106 3.10872 0.00000 0.00001 0.00000 0.00000 3.10873 D107 -3.13282 0.00000 0.00002 -0.00003 0.00000 -3.13282 D108 -0.00194 0.00000 0.00000 -0.00002 -0.00001 -0.00195 D109 3.13915 0.00000 0.00001 0.00001 0.00002 3.13917 D110 -0.00044 0.00000 0.00001 0.00000 0.00001 -0.00043 D111 0.00231 0.00000 0.00002 0.00000 0.00002 0.00234 D112 -3.13728 0.00000 0.00002 0.00000 0.00002 -3.13727 D113 -3.14042 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 -0.00001 0.00063 D115 -0.00083 0.00000 0.00001 -0.00001 -0.00001 -0.00084 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00070 0.00000 -0.00002 0.00001 -0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14035 0.00000 -0.00001 0.00000 -0.00002 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 -0.00001 0.00002 0.00001 3.13178 D122 0.00070 0.00000 0.00001 0.00001 0.00002 0.00072 D123 -0.00871 0.00000 -0.00002 0.00001 -0.00001 -0.00872 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 0.000264 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-1.402402D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927689 6.677272 2 9 0 -2.006958 10.812369 2.835639 3 9 0 2.412081 9.469289 -0.000061 4 8 0 1.072984 8.393443 4.471302 5 7 0 1.117239 11.169764 5.084414 6 7 0 2.151833 10.906621 5.914620 7 7 0 2.699544 12.550999 4.462272 8 7 0 -0.511397 7.358203 6.486242 9 7 0 3.789821 4.281844 11.978538 10 6 0 3.071519 11.759446 5.503020 11 6 0 1.463946 12.145423 4.227278 12 6 0 -0.104882 10.396172 5.145342 13 6 0 -0.064476 9.169042 4.193476 14 6 0 -1.365205 8.319488 4.372195 15 6 0 -1.373800 7.104292 3.433560 16 6 0 -1.499404 7.859338 5.800387 17 6 0 -2.209277 7.235633 8.040548 18 6 0 -0.890959 7.007088 7.765337 19 6 0 2.997865 4.744203 11.268394 20 6 0 0.109677 6.428950 8.681391 21 6 0 -0.108408 6.398391 10.064215 22 6 0 0.832820 5.843545 10.916345 23 6 0 2.017516 5.316136 10.389595 24 6 0 2.251289 5.348913 9.010508 25 6 0 1.300601 5.902594 8.167325 26 6 0 0.062496 9.652377 2.751393 27 6 0 1.188013 9.325396 1.997182 28 6 0 1.313306 9.799584 0.701604 29 6 0 0.353021 10.600189 0.105817 30 6 0 -0.775514 10.932547 0.846859 31 6 0 -0.899204 10.457746 2.141302 32 1 0 4.042632 11.816792 5.974041 33 1 0 0.794395 12.524836 3.468874 34 1 0 0.904586 7.946461 5.320454 35 1 0 -2.219790 8.957101 4.135880 36 1 0 -2.757805 7.021998 8.945755 37 1 0 -1.011592 6.825483 10.485842 38 1 0 0.658223 5.825362 11.985897 39 1 0 3.170007 4.940431 8.605396 40 1 0 1.475423 5.924277 7.098172 41 1 0 1.961297 8.705347 2.430199 42 1 0 0.485533 10.953697 -0.909422 43 1 0 -1.558820 11.555830 0.432523 44 1 0 -0.946222 11.045187 4.900747 45 1 0 -0.210254 10.061480 6.177651 46 1 0 -0.494640 6.482351 3.614672 47 1 0 -2.270418 6.502955 3.599977 48 1 0 -1.365090 7.426706 2.389988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904246 0.000000 3 F 8.727960 5.419684 0.000000 4 O 4.649168 4.244130 4.789960 0.000000 5 N 5.471892 3.865918 5.515444 2.843559 0.000000 6 N 5.993672 5.175379 6.092381 3.092434 1.352358 7 N 7.660634 5.274461 5.430653 4.464421 2.190562 8 N 2.553181 5.243554 7.421289 2.764411 4.375565 9 N 9.348856 12.642903 13.126103 8.980258 10.105201 10 C 7.269015 5.814017 5.996964 4.048279 2.083786 11 C 6.607220 3.969996 5.092254 3.780179 1.344172 12 C 4.096456 3.020900 5.802533 2.419219 1.447665 13 C 4.035586 2.884004 4.879471 1.404478 2.488596 14 C 2.848916 2.997883 5.891227 2.441323 3.846278 15 C 3.717685 3.808968 5.631684 2.953908 5.045658 16 C 1.733255 4.215178 7.178918 2.944302 4.279995 17 C 1.718007 6.318627 9.539264 4.985306 5.939850 18 C 2.539608 6.326732 8.790558 4.077955 5.343040 19 C 8.191607 11.531793 12.233056 7.951262 9.114066 20 C 3.986073 7.607056 9.482211 4.744685 6.035623 21 C 4.704308 8.679862 10.820025 6.054469 7.004758 22 C 6.078621 9.902088 11.610685 6.935289 7.903222 23 C 6.760619 10.171884 11.195951 6.737073 7.951126 24 C 6.292515 9.279602 9.909274 5.591239 7.112144 25 C 4.975495 7.966976 8.981253 4.462816 6.105821 26 C 5.265226 2.373883 3.622785 2.358832 2.976228 27 C 6.429384 3.622421 2.346920 2.646326 3.596902 28 C 7.599746 4.074800 1.344893 4.030585 4.596179 29 C 7.843568 3.614755 2.351568 4.944243 5.069011 30 C 6.923854 2.342253 3.608207 4.795893 4.647113 31 C 5.599985 1.354614 4.065353 3.685075 3.637983 32 H 8.069608 6.888829 6.622640 4.774552 3.125381 33 H 6.765449 3.343817 4.897631 4.260386 2.133171 34 H 4.126962 4.781717 5.735802 0.974274 3.238922 35 H 2.848874 2.275509 6.230776 3.357466 4.114773 36 H 2.453888 7.229398 10.618125 6.047853 6.865120 37 H 4.432347 8.683986 11.343078 6.555810 7.251215 38 H 6.777321 10.756423 12.649799 7.952119 8.740926 39 H 7.114982 9.724747 9.753917 5.780271 7.444177 40 H 4.914963 7.361359 7.989328 3.627559 5.630156 41 H 6.571651 4.511205 2.587079 2.247774 3.718958 42 H 8.877739 4.500885 2.596535 5.987670 6.030904 43 H 7.363214 2.555099 4.506533 5.765313 5.380561 44 H 4.130834 2.333245 6.146509 3.360560 2.075361 45 H 3.542017 3.867948 6.737319 2.709368 2.045898 46 H 4.208313 4.652210 5.516985 2.616015 5.170120 47 H 3.467219 4.384595 6.609479 3.938463 5.954736 48 H 4.613198 3.474667 4.914418 3.348231 5.237592 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473345 6.432086 0.000000 9 N 9.129172 11.227728 7.624289 0.000000 10 C 1.320055 1.359440 5.759770 9.917804 0.000000 11 C 2.203393 1.321521 5.649989 11.283953 2.088249 12 C 2.438260 3.602037 3.345523 9.962243 3.475049 13 C 3.300537 4.376036 2.955614 9.967322 4.273121 14 C 4.630539 5.868218 2.474318 10.036599 5.726831 15 C 5.748344 6.878736 3.182307 10.375251 6.761212 16 C 4.757154 6.436878 1.302954 8.885039 6.016029 17 C 6.083996 8.071784 2.305143 7.760272 7.402077 18 C 5.281108 7.384910 1.379649 6.862049 6.588188 19 C 8.206952 10.361388 6.482044 1.159860 9.080672 20 C 5.645792 7.873237 2.463315 5.387458 6.876681 21 C 6.530848 8.781853 3.726330 4.831210 7.723817 22 C 7.238217 9.493664 4.871029 3.508706 8.325488 23 C 7.162191 9.377717 5.079529 2.595296 8.155108 24 C 6.362589 8.529796 4.247541 3.509262 7.353243 25 C 5.553338 7.738589 2.868480 4.832017 6.673634 26 C 3.993051 4.275878 4.420597 11.308217 4.589706 27 C 4.333075 4.331964 5.187436 11.481911 4.665093 28 C 5.394830 4.861540 6.538495 12.796399 5.475944 29 C 6.088663 5.318884 7.208849 13.881447 6.153365 30 C 5.852541 5.269406 6.681941 13.747306 6.096168 31 C 4.873218 4.766509 5.351267 12.525971 5.363041 32 H 2.099300 2.151369 6.393790 9.638119 1.080838 33 H 3.231553 2.148748 6.124026 12.220225 3.147835 34 H 3.266681 5.015987 1.926166 8.129212 4.389508 35 H 5.106430 6.101023 3.316516 10.930724 6.141673 36 H 6.955762 8.969623 3.347923 7.718654 8.262981 37 H 6.896305 9.101509 4.065807 5.634874 8.114450 38 H 8.056704 10.295927 5.827849 3.491333 9.114003 39 H 6.623623 8.677993 4.887655 3.492276 7.492223 40 H 5.165470 7.236013 2.525482 5.645529 6.256295 41 H 4.125906 4.411731 4.937661 10.680902 4.472398 42 H 7.024693 6.025638 8.283555 14.883933 6.961032 43 H 6.651602 5.946672 7.440745 14.657057 6.869603 44 H 3.262681 3.968796 4.036919 10.875111 4.124941 45 H 2.522480 4.196088 2.737448 9.113456 3.756095 46 H 5.645153 6.910118 3.002218 9.651584 6.643123 47 H 6.656287 7.875463 3.486564 10.576394 7.732306 48 H 6.074668 6.861049 4.184827 11.331529 6.938811 11 12 13 14 15 11 C 0.000000 12 C 2.522685 0.000000 13 C 3.346052 1.553553 0.000000 14 C 4.760554 2.549271 1.563834 0.000000 15 C 5.839161 3.921330 2.560273 1.535517 0.000000 16 C 5.443036 2.968047 2.521211 1.506479 2.487517 17 C 7.220778 4.774904 4.810219 3.917143 4.683973 18 C 6.668278 4.355248 4.256209 3.668885 4.359687 19 C 10.329970 8.891769 8.888847 8.909355 9.277181 20 C 7.372329 5.318696 5.261161 4.931387 5.495135 21 C 8.340894 6.338579 6.491843 6.137528 6.787128 22 C 9.211710 7.410140 7.553876 7.333997 7.902577 23 C 9.215192 7.603522 7.587587 7.528083 7.942604 24 C 8.348158 6.779814 6.569624 6.589180 6.879315 25 C 7.384008 5.594641 5.322086 5.229810 5.568216 26 C 3.218319 2.512416 1.526216 2.538094 3.003505 27 C 3.605832 3.567778 2.533156 3.629250 3.682305 28 C 4.237456 4.702550 3.806446 4.778948 4.684947 29 C 4.539641 5.064396 4.351027 5.133797 5.126118 30 C 4.232433 4.383424 3.849074 4.427619 4.658810 31 C 3.575477 3.107892 2.562996 3.125090 3.625028 32 H 3.131900 4.461701 5.200897 6.636395 7.615736 33 H 1.080477 2.854900 3.538935 4.812984 5.838204 34 H 4.374837 2.655329 1.924543 2.488030 3.075819 35 H 4.872747 2.750050 2.166475 1.092112 2.154496 36 H 8.144734 5.732904 5.869240 4.953813 5.683884 37 H 8.579025 6.487903 6.781089 6.303473 7.067079 38 H 10.039349 8.262435 8.510248 8.263376 8.882975 39 H 8.601772 7.243065 6.914338 7.064430 7.216395 40 H 6.851629 5.129206 4.619205 4.608379 4.789560 41 H 3.912924 3.807884 2.725420 3.871156 3.833143 42 H 5.363133 6.108975 5.433881 6.185447 6.093975 43 H 4.887219 5.066498 4.698360 5.102197 5.371839 44 H 2.733677 1.090367 2.190349 2.807908 4.226833 45 H 3.309036 1.090314 2.180516 2.761905 4.198671 46 H 6.023432 4.220528 2.781792 2.169516 1.092032 47 H 6.795325 4.715383 3.510904 2.171526 1.092348 48 H 5.800463 4.242384 2.824871 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734895 6.613664 5.702193 0.000000 20 C 3.596572 2.537511 1.474676 4.227599 0.000000 21 C 4.716934 3.034775 2.503546 3.719585 1.400250 22 C 5.972915 4.411629 3.775460 2.453551 2.420880 23 C 6.316442 5.202718 4.266764 1.435437 2.792162 24 C 5.538484 4.939351 3.764800 2.453793 2.421013 25 C 4.155872 3.756636 2.486853 3.720108 1.399863 26 C 3.866637 6.243137 5.748588 10.258941 6.749635 27 C 4.882202 7.240922 6.555019 10.498489 7.364160 28 C 6.137873 8.534784 7.909054 11.834343 8.745678 29 C 6.585732 8.991416 8.551380 12.879864 9.539335 30 C 5.874187 8.214135 7.955369 12.694187 9.079969 31 C 4.527788 6.848314 6.598248 11.451443 7.747374 32 H 6.812177 8.021461 7.119151 8.896248 7.199078 33 H 5.697749 7.609069 7.193439 11.235037 8.049783 34 H 2.452976 4.195275 3.175508 7.072076 3.772349 35 H 2.120052 4.267317 4.329122 9.790055 5.699090 36 H 3.489706 1.079779 2.208784 6.611410 2.940076 37 H 4.822893 2.753568 2.729227 4.584742 2.161140 38 H 6.859515 5.077126 4.648610 2.675377 3.403673 39 H 6.179927 5.875688 4.633380 2.675761 3.403981 40 H 3.778664 4.023026 2.686513 4.593599 2.150939 41 H 4.904116 7.143512 6.283562 9.740577 6.905641 42 H 7.650919 10.059222 9.629220 13.898519 10.611234 43 H 6.517787 8.773212 8.654898 13.585940 9.854573 44 H 3.356337 5.095720 4.951281 9.788011 6.059525 45 H 2.579470 3.930889 3.509048 8.030014 4.423386 46 H 2.771821 4.805808 4.202432 8.590588 5.102909 47 H 2.697414 4.501024 4.416704 9.468507 5.611692 48 H 3.440353 5.716466 5.412509 10.249746 6.538516 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789242 2.426712 1.399145 0.000000 25 C 2.414397 2.789161 2.407568 1.386120 0.000000 26 C 8.005935 9.042513 8.998179 7.904880 6.702693 27 C 8.679003 9.581279 9.337818 8.132018 7.056835 28 C 10.062200 10.964582 10.698336 9.472390 8.421620 29 C 10.818397 11.820465 11.681090 10.510606 9.378338 30 C 10.293846 11.396457 11.419672 10.343291 9.121399 31 C 8.937353 10.064400 10.147796 9.122049 7.867752 32 H 7.957370 8.391004 8.115217 7.366308 6.878006 33 H 9.046929 10.005297 10.067660 9.182926 8.135465 34 H 5.091753 5.978412 5.818369 4.709285 3.526882 35 H 6.793386 8.061474 8.385722 7.534690 6.162444 36 H 2.942643 4.261991 5.272413 5.281518 4.281318 37 H 1.084398 2.133399 3.385689 3.873404 3.401982 38 H 2.146846 1.083862 2.157584 3.408490 3.872997 39 H 3.873216 3.408599 2.157025 1.083982 2.147636 40 H 3.395691 3.872713 3.390747 2.142438 1.083569 41 H 8.239171 9.026520 8.651122 7.392579 6.419234 42 H 11.896398 12.887320 12.719939 11.529809 10.419468 43 H 11.021451 12.176234 12.282804 11.252759 9.998127 44 H 6.996861 8.149202 8.469548 7.717626 6.493460 45 H 5.341720 6.429168 6.724710 6.024331 4.851580 46 H 6.461643 7.448802 7.319192 6.159534 4.928048 47 H 6.817008 7.974594 8.117502 7.145033 5.828660 48 H 7.844134 8.946282 8.938134 7.824750 6.542664 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384947 0.000000 30 C 2.443020 2.785967 2.380729 1.390394 0.000000 31 C 1.394883 2.378962 2.720498 2.394067 1.384312 32 H 5.559822 5.492842 6.270322 7.037713 7.091151 33 H 3.049832 3.543618 3.918425 3.899901 3.446007 34 H 3.196770 3.609145 4.993485 5.876983 5.634936 35 H 2.758449 4.040147 4.998679 5.055739 4.099510 36 H 7.296788 8.316116 9.604944 10.031211 9.209451 37 H 8.304619 9.118397 10.487218 11.129038 10.480158 38 H 10.013840 10.597422 11.981605 12.807358 12.337630 39 H 8.131937 8.174638 9.461957 10.592975 10.567284 40 H 5.898269 6.137615 7.480667 8.486281 8.320361 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162223 43 H 3.410126 3.868861 3.377264 2.162204 1.083386 44 H 2.752663 3.992909 4.928468 4.987725 4.059044 45 H 3.461358 4.469149 5.690072 6.121655 5.430988 46 H 3.332374 3.678383 4.770605 5.476056 5.248231 47 H 4.010168 4.742981 5.666693 5.989901 5.425467 48 H 2.668750 3.205878 3.956639 4.270871 3.875535 31 32 33 34 35 31 C 0.000000 32 H 6.399894 0.000000 33 H 2.983888 4.162719 0.000000 34 H 4.434774 5.025333 4.939839 0.000000 35 H 2.823867 7.125629 4.717939 3.490892 0.000000 36 H 7.845976 8.835558 8.537891 5.235508 5.212387 37 H 9.101501 8.415147 9.218572 5.622238 6.806287 38 H 10.990934 9.137498 10.837029 6.999135 8.928242 39 H 9.422514 7.414165 9.463118 4.995918 8.072182 40 H 7.124729 6.525026 7.563266 2.752338 5.623859 41 H 3.367021 5.154790 4.126621 3.169562 4.522633 42 H 3.386795 7.796149 4.661904 6.930399 6.063022 43 H 2.135605 7.883704 3.961821 6.556507 4.572213 44 H 2.821672 5.161008 2.696177 3.633696 2.562636 45 H 4.113854 4.605390 3.796698 2.539874 3.070296 46 H 4.258904 7.389839 6.180170 2.647857 3.061403 47 H 4.432644 8.586481 6.758205 3.889011 2.512486 48 H 3.076702 7.833374 5.640771 3.742887 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.726907 2.457375 0.000000 39 H 6.291878 4.957345 4.303481 0.000000 40 H 4.747502 4.298107 4.956557 2.472103 0.000000 41 H 8.219249 8.790071 10.064974 7.332710 5.455310 42 H 11.095134 12.212107 13.878721 11.571410 9.507708 43 H 9.719481 11.124067 13.085641 11.529144 9.238610 44 H 5.985814 7.000248 8.945400 8.242319 6.075917 45 H 4.836410 5.447415 7.241179 6.598883 4.561285 46 H 5.816664 6.899127 8.475738 6.380790 4.040714 47 H 5.392985 7.007410 8.908408 7.556052 5.157864 48 H 6.714277 8.125840 9.936779 8.085788 5.700246 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950473 2.518484 0.000000 44 H 4.475726 5.984676 4.538839 0.000000 45 H 4.538517 7.176822 6.087546 1.771952 0.000000 46 H 3.517999 6.435923 6.082660 4.762079 4.411338 47 H 4.911856 6.909345 6.005888 4.906870 4.853018 48 H 3.563901 5.172096 4.573715 4.424112 4.756266 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319090 0.0729731 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4760599844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4336037447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000049 -0.000022 0.000027 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3521 705. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3663 3567. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000556 0.000002175 0.000000720 2 9 0.000001482 0.000002168 0.000001359 3 9 -0.000001321 -0.000000475 -0.000000572 4 8 0.000000027 -0.000000733 -0.000000564 5 7 0.000003033 -0.000000874 -0.000000211 6 7 0.000002148 -0.000001376 0.000000921 7 7 0.000001553 -0.000001739 -0.000000016 8 7 -0.000000240 -0.000000267 0.000001009 9 7 0.000000867 -0.000003529 -0.000001282 10 6 0.000001331 -0.000001866 -0.000001262 11 6 0.000001967 0.000000842 -0.000000857 12 6 0.000000284 0.000000615 0.000000265 13 6 -0.000000015 0.000000505 0.000000514 14 6 -0.000001742 0.000001870 0.000000120 15 6 -0.000002551 0.000001510 0.000000350 16 6 0.000000164 0.000001161 0.000000775 17 6 0.000000041 0.000001118 0.000001103 18 6 0.000000100 0.000000903 -0.000000211 19 6 -0.000001677 -0.000001692 -0.000002587 20 6 -0.000000409 -0.000000558 -0.000000072 21 6 -0.000000076 0.000000418 0.000000399 22 6 0.000000641 -0.000001750 0.000000260 23 6 0.000000445 -0.000002034 -0.000001277 24 6 -0.000000125 -0.000001800 -0.000000882 25 6 -0.000000342 -0.000001552 -0.000001520 26 6 -0.000000705 0.000000552 -0.000000791 27 6 -0.000001243 0.000000441 -0.000000068 28 6 -0.000000100 -0.000000306 -0.000000085 29 6 -0.000001515 0.000000801 -0.000000122 30 6 -0.000000773 0.000001202 0.000001569 31 6 -0.000000462 0.000001270 0.000000475 32 1 0.000002075 -0.000002651 -0.000001045 33 1 0.000001861 -0.000000002 0.000000427 34 1 -0.000000641 -0.000000261 -0.000000264 35 1 0.000000149 0.000001109 0.000001434 36 1 0.000000925 0.000001382 0.000001385 37 1 0.000001105 0.000000149 -0.000000050 38 1 0.000000956 -0.000001066 -0.000000524 39 1 -0.000001058 -0.000002086 -0.000001580 40 1 -0.000001152 -0.000000736 -0.000000818 41 1 -0.000000871 -0.000000595 -0.000000489 42 1 -0.000000855 0.000000890 0.000000080 43 1 -0.000000042 0.000001834 0.000001390 44 1 0.000001088 0.000000350 0.000001102 45 1 0.000001274 0.000000531 0.000000188 46 1 -0.000001483 0.000000485 0.000000139 47 1 -0.000001694 0.000002216 0.000000530 48 1 -0.000001869 0.000001450 0.000000635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003529 RMS 0.000001186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001246 RMS 0.000000312 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 DE= -1.25D-09 DEPred=-1.40D-09 R= 8.94D-01 Trust test= 8.94D-01 RLast= 3.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00221 0.00345 0.00399 0.00505 0.00743 Eigenvalues --- 0.00881 0.00910 0.00960 0.01305 0.01537 Eigenvalues --- 0.01628 0.01707 0.01768 0.01885 0.01927 Eigenvalues --- 0.01970 0.02010 0.02091 0.02131 0.02184 Eigenvalues --- 0.02242 0.02246 0.02276 0.02360 0.02390 Eigenvalues --- 0.02504 0.02580 0.02638 0.02783 0.02816 Eigenvalues --- 0.02978 0.03404 0.03743 0.04556 0.04942 Eigenvalues --- 0.05068 0.05225 0.05410 0.05507 0.05613 Eigenvalues --- 0.05673 0.05964 0.06539 0.06931 0.07015 Eigenvalues --- 0.08274 0.08420 0.08744 0.09011 0.10842 Eigenvalues --- 0.11897 0.12770 0.13364 0.14156 0.14188 Eigenvalues --- 0.14341 0.14669 0.14927 0.15421 0.15520 Eigenvalues --- 0.15571 0.15727 0.15936 0.16018 0.16672 Eigenvalues --- 0.17028 0.18159 0.18939 0.19672 0.19939 Eigenvalues --- 0.21282 0.21338 0.21911 0.22216 0.22387 Eigenvalues --- 0.22712 0.23224 0.23376 0.23571 0.23910 Eigenvalues --- 0.24051 0.24643 0.25328 0.25747 0.27856 Eigenvalues --- 0.28502 0.29049 0.29361 0.30117 0.30876 Eigenvalues --- 0.31217 0.32936 0.33588 0.33802 0.34154 Eigenvalues --- 0.34295 0.34575 0.34864 0.35036 0.35091 Eigenvalues --- 0.35247 0.35420 0.35467 0.35559 0.35662 Eigenvalues --- 0.35784 0.36011 0.36237 0.36619 0.37056 Eigenvalues --- 0.37151 0.37686 0.38203 0.39504 0.40994 Eigenvalues --- 0.41485 0.42065 0.43077 0.43593 0.44062 Eigenvalues --- 0.45430 0.46114 0.46512 0.46655 0.47233 Eigenvalues --- 0.48177 0.48339 0.49395 0.50429 0.50567 Eigenvalues --- 0.51416 0.51873 0.53316 0.54494 0.60574 Eigenvalues --- 0.61608 0.65897 1.26760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 186 185 184 183 182 RFO step: Lambda=-5.63116544D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.28342 0.04163 0.18100 0.28647 0.20748 Iteration 1 RMS(Cart)= 0.00002433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00001 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00001 2.10973 A44 2.24730 0.00000 -0.00001 0.00000 -0.00001 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 -0.00001 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12760 0.00000 0.00000 0.00000 0.00001 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84896 D7 -2.94999 0.00000 0.00000 -0.00001 -0.00001 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00001 0.00000 0.00001 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08131 0.00000 -0.00001 0.00000 -0.00001 -3.08132 D13 0.06782 0.00000 -0.00001 0.00000 -0.00001 0.06781 D14 -1.58259 0.00000 -0.00001 0.00001 0.00000 -1.58259 D15 2.55897 0.00000 -0.00001 0.00000 0.00000 2.55897 D16 0.51527 0.00000 0.00000 0.00000 0.00000 0.51527 D17 1.48600 0.00000 0.00000 0.00001 0.00001 1.48601 D18 -0.65562 0.00000 0.00001 0.00001 0.00001 -0.65561 D19 -2.69933 0.00000 0.00001 0.00001 0.00001 -2.69931 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13582 0.00000 -0.00001 0.00000 -0.00001 -3.13583 D28 0.01515 0.00000 0.00001 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00000 0.00000 0.00001 0.95272 D31 3.07485 0.00000 0.00000 0.00000 0.00000 3.07485 D32 -1.09203 0.00000 0.00000 0.00000 0.00001 -1.09202 D33 3.07680 0.00000 0.00001 0.00000 0.00001 3.07681 D34 -1.08425 0.00000 0.00001 0.00000 0.00001 -1.08424 D35 1.03206 0.00000 0.00001 0.00001 0.00001 1.03207 D36 -1.11123 0.00000 0.00000 0.00000 0.00001 -1.11122 D37 1.01090 0.00000 0.00000 0.00000 0.00001 1.01091 D38 3.12721 0.00000 0.00000 0.00001 0.00001 3.12722 D39 -1.04233 0.00000 0.00000 0.00001 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00001 0.00001 1.08946 D41 -3.13060 0.00000 0.00000 0.00001 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02372 0.00000 0.00000 0.00001 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00001 0.00001 -3.12767 D47 -1.06455 0.00000 0.00000 0.00001 0.00000 -1.06454 D48 -0.02877 0.00000 -0.00002 0.00000 -0.00002 -0.02879 D49 -3.13849 0.00000 -0.00001 0.00000 -0.00001 -3.13850 D50 2.04347 0.00000 -0.00001 -0.00001 -0.00002 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13102 0.00000 -0.00001 -0.00001 -0.00002 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 -0.00001 1.04244 D54 1.00704 0.00000 0.00001 0.00000 0.00001 1.00705 D55 3.10350 0.00000 0.00001 0.00000 0.00001 3.10352 D56 -1.08918 0.00000 0.00001 0.00000 0.00001 -1.08916 D57 -1.13155 0.00000 0.00001 0.00000 0.00001 -1.13154 D58 0.96491 0.00000 0.00001 0.00000 0.00002 0.96493 D59 3.05542 0.00000 0.00001 0.00001 0.00002 3.05543 D60 3.08500 0.00000 0.00001 0.00000 0.00001 3.08502 D61 -1.10172 0.00000 0.00001 0.00000 0.00002 -1.10170 D62 0.98879 0.00000 0.00001 0.00000 0.00002 0.98880 D63 2.36970 0.00000 -0.00001 -0.00001 -0.00002 2.36968 D64 -0.78749 0.00000 -0.00001 0.00000 -0.00001 -0.78750 D65 -1.76454 0.00000 -0.00001 -0.00001 -0.00002 -1.76456 D66 1.36145 0.00000 -0.00001 -0.00001 -0.00002 1.36144 D67 0.30968 0.00000 -0.00001 -0.00001 -0.00002 0.30965 D68 -2.84752 0.00000 -0.00001 -0.00001 -0.00002 -2.84753 D69 -0.01466 0.00000 -0.00001 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00001 0.00000 0.00000 -0.02644 D73 2.83198 0.00000 -0.00002 0.00000 -0.00002 2.83196 D74 -0.30740 0.00000 -0.00001 0.00000 -0.00001 -0.30741 D75 -0.32081 0.00000 -0.00002 0.00000 -0.00002 -0.32082 D76 2.82300 0.00000 -0.00002 0.00000 -0.00001 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 -0.00001 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 -0.00001 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00001 0.00000 0.00001 -3.14058 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11604 0.00000 0.00000 0.00000 0.00001 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 -0.00001 -0.00001 -0.00001 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14076 0.00000 0.00000 0.00000 -0.00001 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00001 0.00000 0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10967 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00177 0.00000 -0.00001 0.00000 -0.00001 0.00176 D104 3.13864 0.00000 -0.00001 0.00000 -0.00001 3.13862 D105 -0.02215 0.00000 0.00001 0.00000 0.00001 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13282 0.00000 0.00002 0.00000 0.00002 -3.13280 D108 -0.00195 0.00000 0.00001 0.00000 0.00002 -0.00193 D109 3.13917 0.00000 -0.00001 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 -0.00001 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14043 0.00000 0.00001 0.00000 0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 -0.00001 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13178 0.00000 -0.00002 0.00000 -0.00002 3.13176 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00071 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.057569D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927710 6.677279 2 9 0 -2.006956 10.812360 2.835643 3 9 0 2.412111 9.469348 -0.000046 4 8 0 1.072983 8.393430 4.471293 5 7 0 1.117234 11.169757 5.084405 6 7 0 2.151831 10.906615 5.914609 7 7 0 2.699526 12.551010 4.462274 8 7 0 -0.511398 7.358184 6.486238 9 7 0 3.789821 4.281848 11.978541 10 6 0 3.071508 11.759450 5.503013 11 6 0 1.463931 12.145429 4.227277 12 6 0 -0.104884 10.396159 5.145336 13 6 0 -0.064477 9.169031 4.193469 14 6 0 -1.365206 8.319475 4.372190 15 6 0 -1.373797 7.104278 3.433555 16 6 0 -1.499402 7.859329 5.800385 17 6 0 -2.209269 7.235656 8.040557 18 6 0 -0.890957 7.007089 7.765339 19 6 0 2.997860 4.744198 11.268397 20 6 0 0.109675 6.428945 8.681393 21 6 0 -0.108394 6.398422 10.064222 22 6 0 0.832831 5.843569 10.916352 23 6 0 2.017510 5.316126 10.389597 24 6 0 2.251270 5.348871 9.010507 25 6 0 1.300582 5.902551 8.167323 26 6 0 0.062498 9.652373 2.751389 27 6 0 1.188025 9.325416 1.997184 28 6 0 1.313321 9.799615 0.701610 29 6 0 0.353024 10.600204 0.105820 30 6 0 -0.775518 10.932546 0.846859 31 6 0 -0.899207 10.457739 2.141300 32 1 0 4.042622 11.816797 5.974031 33 1 0 0.794376 12.524844 3.468877 34 1 0 0.904586 7.946448 5.320445 35 1 0 -2.219793 8.957082 4.135876 36 1 0 -2.757787 7.022037 8.945774 37 1 0 -1.011563 6.825546 10.485847 38 1 0 0.658248 5.825412 11.985907 39 1 0 3.169977 4.940367 8.605394 40 1 0 1.475391 5.924214 7.098167 41 1 0 1.961318 8.705379 2.430204 42 1 0 0.485537 10.953720 -0.909416 43 1 0 -1.558830 11.555824 0.432526 44 1 0 -0.946232 11.045166 4.900747 45 1 0 -0.210249 10.061468 6.177646 46 1 0 -0.494641 6.482332 3.614677 47 1 0 -2.270420 6.502946 3.599961 48 1 0 -1.365073 7.426692 2.389984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904230 0.000000 3 F 8.727975 5.419684 0.000000 4 O 4.649165 4.244126 4.789962 0.000000 5 N 5.471871 3.865905 5.515409 2.843564 0.000000 6 N 5.993653 5.175367 6.092342 3.092438 1.352358 7 N 7.660611 5.274449 5.430613 4.464437 2.190561 8 N 2.553183 5.243555 7.421307 2.764417 4.375576 9 N 9.348855 12.642895 13.126111 8.980261 10.105203 10 C 7.268994 5.814004 5.996918 4.048289 2.083785 11 C 6.607198 3.969984 5.092221 3.780196 1.344173 12 C 4.096434 3.020891 5.802517 2.419221 1.447666 13 C 4.035579 2.883999 4.879472 1.404478 2.488596 14 C 2.848917 2.997882 5.891245 2.441323 3.846279 15 C 3.717701 3.808972 5.631720 2.953903 5.045657 16 C 1.733257 4.215175 7.178934 2.944302 4.279993 17 C 1.718009 6.318613 9.539279 4.985306 5.939833 18 C 2.539609 6.326724 8.790573 4.077958 5.343037 19 C 8.191605 11.531787 12.233068 7.951268 9.114072 20 C 3.986074 7.607053 9.482228 4.744693 6.035628 21 C 4.704309 8.679847 10.820029 6.054466 7.004740 22 C 6.078622 9.902077 11.610691 6.935290 7.903213 23 C 6.760618 10.171880 11.195966 6.737081 7.951136 24 C 6.292515 9.279609 9.909302 5.591257 7.112174 25 C 4.975495 7.966984 8.981283 4.462837 6.105854 26 C 5.265223 2.373880 3.622785 2.358832 2.976220 27 C 6.429391 3.622419 2.346920 2.646327 3.596879 28 C 7.599753 4.074800 1.344893 4.030586 4.596154 29 C 7.843568 3.614755 2.351570 4.944244 5.068995 30 C 6.923846 2.342252 3.608209 4.795892 4.647103 31 C 5.599976 1.354613 4.065354 3.685074 3.637975 32 H 8.069587 6.888815 6.622589 4.774560 3.125379 33 H 6.765427 3.343807 4.897606 4.260404 2.133173 34 H 4.126961 4.781712 5.735806 0.974274 3.238928 35 H 2.848867 2.275513 6.230794 3.357467 4.114776 36 H 2.453894 7.229384 10.618139 6.047851 6.865096 37 H 4.432345 8.683957 11.343068 6.555796 7.251174 38 H 6.777324 10.756407 12.649797 7.952116 8.740905 39 H 7.114983 9.724761 9.753955 5.780296 7.444221 40 H 4.914959 7.361373 7.989371 3.627592 5.630207 41 H 6.571664 4.511203 2.587079 2.247775 3.718927 42 H 8.877739 4.500886 2.596537 5.987671 6.030887 43 H 7.363201 2.555098 4.506536 5.765311 5.380552 44 H 4.130797 2.333236 6.146499 3.360561 2.075366 45 H 3.541997 3.867943 6.737304 2.709369 2.045896 46 H 4.208323 4.652218 5.517036 2.616014 5.170125 47 H 3.467251 4.384592 6.609515 3.938463 5.954737 48 H 4.613216 3.474676 4.914448 3.348215 5.237584 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473356 6.432100 0.000000 9 N 9.129175 11.227737 7.624285 0.000000 10 C 1.320055 1.359439 5.759782 9.917811 0.000000 11 C 2.203396 1.321520 5.650004 11.283960 2.088249 12 C 2.438259 3.602037 3.345529 9.962240 3.475048 13 C 3.300536 4.376043 2.955621 9.967322 4.273122 14 C 4.630540 5.868224 2.474321 10.036599 5.726833 15 C 5.748343 6.878744 3.182306 10.375251 6.761214 16 C 4.757153 6.436879 1.302955 8.885036 6.016028 17 C 6.083979 8.071764 2.305144 7.760270 7.402058 18 C 5.281104 7.384908 1.379649 6.862047 6.588185 19 C 8.206960 10.361401 6.482041 1.159860 9.080685 20 C 5.645798 7.873245 2.463316 5.387456 6.876689 21 C 6.530828 8.781832 3.726329 4.831209 7.723796 22 C 7.238207 9.493653 4.871029 3.508705 8.325477 23 C 7.162202 9.377732 5.079527 2.595296 8.155124 24 C 6.362625 8.529840 4.247541 3.509260 7.353287 25 C 5.553378 7.738633 2.868482 4.832016 6.673679 26 C 3.993044 4.275880 4.420606 11.308219 4.589701 27 C 4.333051 4.331947 5.187451 11.481917 4.665068 28 C 5.394803 4.861515 6.538509 12.796405 5.475914 29 C 6.088647 5.318873 7.208859 13.881452 6.153348 30 C 5.852532 5.269401 6.681946 13.747307 6.096158 31 C 4.873210 4.766506 5.351273 12.525970 5.363034 32 H 2.099298 2.151369 6.393800 9.638128 1.080838 33 H 3.231555 2.148748 6.124041 12.220231 3.147835 34 H 3.266686 5.016000 1.926173 8.129215 4.389518 35 H 5.106433 6.101029 3.316517 10.930721 6.141676 36 H 6.955736 8.969592 3.347921 7.718645 8.262951 37 H 6.896260 9.101459 4.065801 5.634876 8.114402 38 H 8.056679 10.295899 5.827849 3.491331 9.113975 39 H 6.623675 8.678056 4.887657 3.492274 7.492287 40 H 5.165530 7.236081 2.525482 5.645530 6.256364 41 H 4.125871 4.411705 4.937679 10.680908 4.472362 42 H 7.024676 6.025624 8.283566 14.883938 6.961012 43 H 6.651594 5.946668 7.440747 14.657055 6.869594 44 H 3.262683 3.968800 4.036917 10.875102 4.124943 45 H 2.522476 4.196084 2.737455 9.113449 3.756089 46 H 5.645155 6.910136 3.002209 9.651579 6.643132 47 H 6.656290 7.875470 3.486572 10.576408 7.732311 48 H 6.074657 6.861049 4.184824 11.331523 6.938803 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346060 1.553553 0.000000 14 C 4.760561 2.549271 1.563836 0.000000 15 C 5.839169 3.921328 2.560272 1.535517 0.000000 16 C 5.443038 2.968043 2.521211 1.506481 2.487521 17 C 7.220760 4.774885 4.810214 3.917145 4.683987 18 C 6.668276 4.355241 4.256209 3.668887 4.359693 19 C 10.329981 8.891769 8.888850 8.909356 9.277182 20 C 7.372337 5.318696 5.261166 4.931391 5.495140 21 C 8.340876 6.338561 6.491836 6.137528 6.787136 22 C 9.211702 7.410129 7.553874 7.333999 7.902584 23 C 9.215206 7.603524 7.587592 7.528085 7.942605 24 C 8.348196 6.779832 6.569639 6.589186 6.879313 25 C 7.384048 5.594663 5.322104 5.229816 5.568213 26 C 3.218321 2.512413 1.526217 2.538100 3.003512 27 C 3.605816 3.567767 2.533157 3.629264 3.682329 28 C 4.237434 4.702539 3.806448 4.778962 4.684973 29 C 4.539630 5.064389 4.351027 5.133804 5.126133 30 C 4.232427 4.383419 3.849073 4.427621 4.658816 31 C 3.575474 3.107889 2.562994 3.125092 3.625033 32 H 3.131900 4.461698 5.200897 6.636396 7.615737 33 H 1.080477 2.854905 3.538946 4.812992 5.838215 34 H 4.374851 2.655330 1.924543 2.488029 3.075814 35 H 4.872753 2.750053 2.166478 1.092111 2.154495 36 H 8.144707 5.732881 5.869234 4.953817 5.683903 37 H 8.578981 6.487866 6.781070 6.303467 7.067087 38 H 10.039326 8.262415 8.510241 8.263377 8.882985 39 H 8.601826 7.243092 6.914360 7.064437 7.216391 40 H 6.851689 5.129240 4.619231 4.608385 4.789551 41 H 3.912902 3.807869 2.725421 3.871174 3.833175 42 H 5.363119 6.108968 5.433882 6.185455 6.093991 43 H 4.887213 5.066494 4.698357 5.102195 5.371841 44 H 2.733683 1.090367 2.190347 2.807901 4.226827 45 H 3.309035 1.090314 2.180516 2.761908 4.198673 46 H 6.023449 4.220529 2.781796 2.169516 1.092033 47 H 6.795330 4.715383 3.510904 2.171526 1.092348 48 H 5.800464 4.242379 2.824864 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613661 5.702191 0.000000 20 C 3.596573 2.537510 1.474677 4.227596 0.000000 21 C 4.716933 3.034775 2.503546 3.719584 1.400250 22 C 5.972915 4.411629 3.775461 2.453549 2.420880 23 C 6.316441 5.202716 4.266763 1.435436 2.792161 24 C 5.538485 4.939349 3.764800 2.453792 2.421013 25 C 4.155873 3.756633 2.486853 3.720107 1.399863 26 C 3.866641 6.243136 5.748591 10.258945 6.749642 27 C 4.882213 7.240930 6.555029 10.498497 7.364172 28 C 6.137884 8.534792 7.909065 11.834352 8.745692 29 C 6.585738 8.991417 8.551385 12.879871 9.539344 30 C 5.874188 8.214129 7.955369 12.694190 9.079973 31 C 4.527789 6.848308 6.598247 11.451444 7.747377 32 H 6.812175 8.021442 7.119148 8.896262 7.199086 33 H 5.697751 7.609051 7.193438 11.235048 8.049790 34 H 2.452976 4.195275 3.175512 7.072082 3.772357 35 H 2.120051 4.267312 4.329120 9.790053 5.699090 36 H 3.489708 1.079779 2.208780 6.611399 2.940067 37 H 4.822888 2.753568 2.729225 4.584742 2.161139 38 H 6.859515 5.077128 4.648612 2.675374 3.403673 39 H 6.179928 5.875686 4.633381 2.675760 3.403981 40 H 3.778663 4.023021 2.686510 4.593601 2.150938 41 H 4.904131 7.143525 6.283576 9.740587 6.905657 42 H 7.650926 10.059225 9.629227 13.898527 10.611244 43 H 6.517784 8.773201 8.654893 13.585940 9.854573 44 H 3.356323 5.095689 4.951264 9.788004 6.059516 45 H 2.579468 3.930869 3.509040 8.030010 4.423384 46 H 2.771820 4.805816 4.202431 8.590582 5.102907 47 H 2.697426 4.501055 4.416724 9.468520 5.611709 48 H 3.440357 5.716480 5.412513 10.249740 6.538518 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005931 9.042512 8.998186 7.904898 6.702713 27 C 8.679003 9.581283 9.337829 8.132041 7.056861 28 C 10.062201 10.964585 10.698348 9.472414 8.421647 29 C 10.818394 11.820465 11.681099 10.510627 9.378360 30 C 10.293838 11.396453 11.419677 10.343307 9.121415 31 C 8.937345 10.064395 10.147799 9.122063 7.867767 32 H 7.957347 8.390992 8.115234 7.366355 6.878053 33 H 9.046912 10.005288 10.067673 9.182961 8.135502 34 H 5.091752 5.978414 5.818377 4.709302 3.526903 35 H 6.793382 8.061472 8.385722 7.534694 6.162448 36 H 2.942636 4.261983 5.272402 5.281508 4.281308 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239174 9.026525 8.651135 7.392605 6.419264 42 H 11.896396 12.887321 12.719950 11.529832 10.419491 43 H 11.021439 12.176227 12.282805 11.252772 9.998140 44 H 6.996834 8.149183 8.469543 7.717637 6.493472 45 H 5.341699 6.429154 6.724709 6.024346 4.851599 46 H 6.461645 7.448803 7.319186 6.159524 4.928038 47 H 6.817034 7.974617 8.117515 7.145038 5.828664 48 H 7.844139 8.946285 8.938131 7.824743 6.542658 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559815 5.492815 6.270289 7.037694 7.091140 33 H 3.049840 3.543611 3.918410 3.899895 3.446006 34 H 3.196770 3.609148 4.993488 5.876985 5.634935 35 H 2.758457 4.040160 4.998694 5.055748 4.099514 36 H 7.296786 8.316122 9.604952 10.031212 9.209445 37 H 8.304601 9.118384 10.487205 11.129021 10.480136 38 H 10.013834 10.597418 11.981601 12.807352 12.337620 39 H 8.131962 8.174670 9.461990 10.593004 10.567308 40 H 5.898298 6.137653 7.480705 8.486313 8.320386 41 H 2.146037 1.081635 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162205 1.083386 44 H 2.752662 3.992903 4.928461 4.987723 4.059043 45 H 3.461357 4.469139 5.690062 6.121649 5.430985 46 H 3.332391 3.678419 4.770644 5.476082 5.248247 47 H 4.010171 4.743002 5.666716 5.989909 5.425463 48 H 2.668750 3.205893 3.956661 4.270883 3.875540 31 32 33 34 35 31 C 0.000000 32 H 6.399885 0.000000 33 H 2.983890 4.162719 0.000000 34 H 4.434773 5.025340 4.939853 0.000000 35 H 2.823872 7.125631 4.717947 3.490892 0.000000 36 H 7.845969 8.835527 8.537865 5.235506 5.212385 37 H 9.101479 8.415097 9.218529 5.622226 6.806276 38 H 10.990923 9.137468 10.837006 6.999133 8.928239 39 H 9.422535 7.414234 9.463169 4.995940 8.072188 40 H 7.124752 6.525097 7.563322 2.752371 5.623863 41 H 3.367021 5.154751 4.126609 3.169566 4.522649 42 H 3.386795 7.796127 4.661895 6.930401 6.063031 43 H 2.135603 7.883695 3.961818 6.556505 4.572213 44 H 2.821671 5.161009 2.696185 3.633693 2.562632 45 H 4.113853 4.605383 3.796699 2.539874 3.070303 46 H 4.258917 7.389845 6.180191 2.647851 3.061402 47 H 4.432641 8.586484 6.758210 3.889013 2.512480 48 H 3.076706 7.833363 5.640778 3.742873 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.726903 2.457380 0.000000 39 H 6.291868 4.957346 4.303482 0.000000 40 H 4.747490 4.298105 4.956559 2.472107 0.000000 41 H 8.219261 8.790061 10.064972 7.332745 5.455354 42 H 11.095137 12.212090 13.878715 11.571441 9.507741 43 H 9.719471 11.124041 13.085628 11.529165 9.238630 44 H 5.985778 7.000200 8.945372 8.242340 6.075941 45 H 4.836385 5.447374 7.241156 6.598906 4.561316 46 H 5.816676 6.899129 8.475741 6.380779 4.040696 47 H 5.393024 7.007440 8.908436 7.556052 5.157855 48 H 6.714297 8.125845 9.936783 8.085779 5.700234 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518486 0.000000 44 H 4.475716 5.984674 4.538837 0.000000 45 H 4.538502 7.176816 6.087543 1.771950 0.000000 46 H 3.518046 6.435952 6.082672 4.762076 4.411338 47 H 4.911888 6.909354 6.005879 4.906861 4.853024 48 H 3.563921 5.172110 4.573719 4.424106 4.756264 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319096 0.0729730 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4759533088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334970722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000020 0.000011 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 3662 3592. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2953 902. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000260 0.000001820 0.000001186 2 9 0.000000322 0.000001904 0.000001227 3 9 -0.000001517 -0.000000589 -0.000000743 4 8 -0.000000506 -0.000000339 -0.000000244 5 7 0.000001642 -0.000000151 -0.000000315 6 7 0.000001116 -0.000001137 -0.000000543 7 7 0.000002204 -0.000001223 -0.000000713 8 7 -0.000000305 0.000000751 -0.000000117 9 7 -0.000000083 -0.000003235 -0.000001870 10 6 0.000002524 -0.000001770 -0.000000429 11 6 0.000001360 -0.000001048 0.000000555 12 6 0.000001166 0.000000488 0.000000613 13 6 -0.000000054 0.000000379 0.000000111 14 6 -0.000000479 0.000001271 0.000000776 15 6 -0.000001671 0.000001336 0.000000476 16 6 -0.000000251 0.000000937 0.000000745 17 6 -0.000000020 0.000001341 0.000000890 18 6 0.000000227 0.000000262 0.000000243 19 6 -0.000000065 -0.000002388 -0.000001756 20 6 0.000000001 -0.000000359 -0.000000315 21 6 0.000000510 -0.000000473 -0.000000106 22 6 0.000000404 -0.000001046 -0.000000626 23 6 -0.000000050 -0.000001730 -0.000001138 24 6 -0.000000522 -0.000001694 -0.000001045 25 6 -0.000000726 -0.000000789 -0.000000687 26 6 -0.000000271 0.000000572 0.000000109 27 6 -0.000001063 -0.000000010 -0.000000147 28 6 -0.000001342 0.000000095 -0.000000064 29 6 -0.000000667 0.000000765 0.000000359 30 6 -0.000000338 0.000001340 0.000000862 31 6 0.000000097 0.000001098 0.000000675 32 1 0.000002389 -0.000002386 -0.000000974 33 1 0.000001867 -0.000000033 0.000000468 34 1 -0.000000426 -0.000000386 -0.000000293 35 1 -0.000000246 0.000001782 0.000001063 36 1 0.000000284 0.000001450 0.000001063 37 1 0.000000895 0.000000035 0.000000338 38 1 0.000000853 -0.000001154 -0.000000553 39 1 -0.000001021 -0.000002191 -0.000001635 40 1 -0.000000961 -0.000000956 -0.000000857 41 1 -0.000001162 -0.000000632 -0.000000677 42 1 -0.000001019 0.000000786 0.000000279 43 1 -0.000000055 0.000001909 0.000001160 44 1 0.000001451 0.000000930 0.000000927 45 1 0.000001224 0.000000213 0.000000341 46 1 -0.000002027 0.000000786 0.000000053 47 1 -0.000002031 0.000001919 0.000000759 48 1 -0.000001916 0.000001549 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003235 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 0.000000597 RMS 0.000000134 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 DE= -5.23D-11 DEPred=-1.06D-10 R= 4.94D-01 Trust test= 4.94D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00001 0.00057 0.00128 0.00181 0.00347 Eigenvalues --- 0.00648 0.00716 0.00948 0.01072 0.01139 Eigenvalues --- 0.01297 0.01519 0.01714 0.01798 0.01827 Eigenvalues --- 0.01888 0.01979 0.02016 0.02074 0.02114 Eigenvalues --- 0.02191 0.02193 0.02207 0.02250 0.02303 Eigenvalues --- 0.02375 0.02427 0.02598 0.02714 0.02738 Eigenvalues --- 0.02833 0.03061 0.03431 0.03911 0.04454 Eigenvalues --- 0.04597 0.04974 0.05153 0.05343 0.05464 Eigenvalues --- 0.05607 0.05973 0.06384 0.06976 0.07580 Eigenvalues --- 0.07724 0.07824 0.08582 0.08832 0.10586 Eigenvalues --- 0.11016 0.12296 0.12641 0.13436 0.14035 Eigenvalues --- 0.14298 0.14458 0.14825 0.15189 0.15343 Eigenvalues --- 0.15596 0.15670 0.15795 0.15959 0.16170 Eigenvalues --- 0.16381 0.17384 0.18683 0.19406 0.19703 Eigenvalues --- 0.20517 0.20698 0.21620 0.22037 0.22247 Eigenvalues --- 0.22545 0.22960 0.23101 0.23240 0.23772 Eigenvalues --- 0.24393 0.24666 0.25487 0.25669 0.26659 Eigenvalues --- 0.27443 0.27721 0.29318 0.29554 0.29834 Eigenvalues --- 0.31125 0.32266 0.33042 0.33116 0.33710 Eigenvalues --- 0.34270 0.34416 0.34599 0.34683 0.35075 Eigenvalues --- 0.35356 0.35452 0.35516 0.35590 0.35629 Eigenvalues --- 0.35731 0.35896 0.36032 0.36469 0.36907 Eigenvalues --- 0.36997 0.37824 0.38236 0.39484 0.40628 Eigenvalues --- 0.41032 0.41724 0.42560 0.43207 0.43468 Eigenvalues --- 0.44283 0.45162 0.46422 0.47238 0.47313 Eigenvalues --- 0.48110 0.48492 0.48951 0.49669 0.50794 Eigenvalues --- 0.51065 0.52456 0.54218 0.56552 0.58980 Eigenvalues --- 0.60569 0.64283 1.27060 Eigenvalue 1 is 5.16D-06 Eigenvector: D19 D18 D61 D62 D58 1 -0.26859 -0.25875 -0.25489 -0.25219 -0.25053 D59 D55 D60 D56 D57 1 -0.24783 -0.24677 -0.24510 -0.24406 -0.24074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 187 186 185 184 183 RFO step: Lambda=-1.07552924D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.30885 0.15138 0.05054 0.28213 0.20710 Iteration 1 RMS(Cart)= 0.00007878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54147 R5 2.65408 0.00000 0.00000 0.00000 0.00001 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00001 0.00001 2.55559 R8 2.54012 0.00000 0.00000 0.00001 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00001 0.00001 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00001 0.00001 2.46224 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 -0.00001 0.00000 2.88413 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84684 0.00000 0.00000 0.00002 0.00001 2.84685 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 -0.00002 -0.00002 2.71256 R33 2.64609 0.00000 0.00000 0.00001 0.00001 2.64610 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 -0.00001 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 -0.00001 -0.00001 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 -0.00001 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00001 1.86062 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11300 0.00000 0.00000 -0.00001 -0.00001 2.11298 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 -0.00001 -0.00001 1.78837 A7 1.78572 0.00000 0.00000 0.00001 0.00001 1.78573 A8 1.95766 0.00000 0.00000 -0.00001 -0.00001 1.95765 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 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 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 -0.00001 -0.00001 1.86028 A18 1.93134 0.00000 0.00000 0.00001 0.00001 1.93136 A19 1.91787 0.00000 0.00000 -0.00003 -0.00003 1.91785 A20 1.89709 0.00000 0.00000 0.00002 0.00002 1.89710 A21 1.91353 0.00000 0.00000 -0.00001 -0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00001 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 -0.00001 -0.00001 1.94412 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91483 0.00000 0.00000 -0.00001 -0.00001 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92530 0.00000 0.00000 -0.00001 -0.00001 1.92529 A35 1.92877 0.00000 0.00000 0.00001 0.00000 1.92878 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00001 0.00001 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 -0.00001 -0.00001 2.14639 A41 2.15192 0.00000 0.00000 0.00001 0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08174 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 -0.00001 -0.00001 2.11335 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 -0.00001 -0.00001 2.10028 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07646 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 -0.00002 -0.00002 2.09183 A58 2.09285 0.00000 0.00000 0.00001 0.00001 2.09286 A59 2.09848 0.00000 0.00000 0.00001 0.00001 2.09849 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00001 0.00001 2.09573 A62 2.09958 0.00000 0.00000 -0.00001 0.00000 2.09957 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00001 0.00001 2.09925 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08885 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00001 0.00001 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 -0.00001 -0.00001 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11827 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08377 0.00000 0.00000 -0.00001 -0.00001 2.08376 A82 2.05169 0.00000 0.00000 0.00001 0.00001 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00006 -0.00006 3.14144 A85 3.14189 0.00000 0.00000 0.00004 0.00004 3.14192 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12761 0.00000 0.00000 0.00002 0.00001 3.12763 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00001 0.00002 -3.11308 D5 1.26448 0.00000 0.00000 0.00002 0.00002 1.26450 D6 -0.84896 0.00000 0.00000 0.00002 0.00003 -0.84893 D7 -2.94999 0.00000 0.00000 0.00002 0.00003 -2.94997 D8 0.00508 0.00000 0.00000 0.00003 0.00003 0.00511 D9 3.08667 0.00000 0.00000 -0.00001 -0.00001 3.08666 D10 -0.00608 0.00000 0.00000 -0.00005 -0.00005 -0.00613 D11 -3.14014 0.00000 0.00000 0.00000 0.00001 -3.14013 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00005 0.00005 0.06786 D14 -1.58259 0.00000 0.00000 -0.00006 -0.00006 -1.58265 D15 2.55897 0.00000 0.00000 -0.00008 -0.00008 2.55889 D16 0.51527 0.00000 0.00000 -0.00010 -0.00010 0.51518 D17 1.48601 0.00000 0.00000 -0.00011 -0.00011 1.48590 D18 -0.65561 0.00000 0.00000 -0.00013 -0.00013 -0.65574 D19 -2.69931 0.00000 0.00000 -0.00015 -0.00015 -2.69946 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13198 D22 -0.00086 0.00000 0.00000 -0.00002 -0.00002 -0.00088 D23 -3.13534 0.00000 0.00000 -0.00002 -0.00002 -3.13536 D24 0.00412 0.00000 0.00000 0.00004 0.00004 0.00416 D25 3.13783 0.00000 0.00000 -0.00001 -0.00002 3.13781 D26 -0.00853 0.00000 0.00000 0.00001 0.00001 -0.00852 D27 -3.13583 0.00000 0.00000 -0.00001 -0.00001 -3.13584 D28 0.01515 0.00000 0.00000 -0.00001 -0.00001 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95272 0.00000 0.00000 0.00000 0.00001 0.95273 D31 3.07485 0.00000 0.00000 0.00000 0.00000 3.07485 D32 -1.09202 0.00000 0.00000 0.00000 0.00000 -1.09202 D33 3.07681 0.00000 0.00000 0.00002 0.00002 3.07683 D34 -1.08424 0.00000 0.00000 0.00001 0.00001 -1.08423 D35 1.03207 0.00000 0.00000 0.00002 0.00001 1.03208 D36 -1.11122 0.00000 0.00000 0.00003 0.00003 -1.11119 D37 1.01091 0.00000 0.00000 0.00003 0.00003 1.01093 D38 3.12722 0.00000 0.00000 0.00003 0.00003 3.12724 D39 -1.04233 0.00000 -0.00001 0.00001 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00001 0.00001 -3.13059 D42 3.12830 0.00000 0.00000 0.00002 0.00001 3.12831 D43 -1.02310 0.00000 0.00000 0.00001 0.00001 -1.02309 D44 1.04003 0.00000 0.00000 0.00002 0.00002 1.04004 D45 1.02373 0.00000 -0.00001 0.00001 0.00001 1.02373 D46 -3.12767 0.00000 -0.00001 0.00001 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00001 0.00001 -1.06453 D48 -0.02879 0.00000 0.00001 0.00006 0.00006 -0.02873 D49 -3.13850 0.00000 0.00000 0.00006 0.00006 -3.13844 D50 2.04345 0.00000 0.00001 0.00005 0.00006 2.04351 D51 -1.06626 0.00000 0.00000 0.00006 0.00006 -1.06620 D52 -2.13104 0.00000 0.00001 0.00005 0.00006 -2.13098 D53 1.04244 0.00000 0.00000 0.00006 0.00006 1.04250 D54 1.00705 0.00000 0.00000 -0.00012 -0.00012 1.00693 D55 3.10352 0.00000 0.00000 -0.00013 -0.00013 3.10339 D56 -1.08916 0.00000 0.00000 -0.00012 -0.00013 -1.08929 D57 -1.13154 0.00000 0.00000 -0.00012 -0.00012 -1.13166 D58 0.96493 0.00000 0.00000 -0.00013 -0.00013 0.96480 D59 3.05543 0.00000 0.00000 -0.00013 -0.00013 3.05530 D60 3.08502 0.00000 0.00000 -0.00012 -0.00013 3.08489 D61 -1.10170 0.00000 0.00000 -0.00013 -0.00013 -1.10184 D62 0.98880 0.00000 0.00000 -0.00013 -0.00013 0.98867 D63 2.36968 0.00000 0.00001 -0.00001 -0.00001 2.36968 D64 -0.78750 0.00000 0.00000 0.00001 0.00001 -0.78749 D65 -1.76456 0.00000 0.00001 -0.00002 -0.00001 -1.76457 D66 1.36144 0.00000 0.00001 0.00000 0.00001 1.36145 D67 0.30965 0.00000 0.00001 -0.00002 -0.00001 0.30964 D68 -2.84753 0.00000 0.00000 0.00001 0.00001 -2.84752 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13764 0.00000 0.00000 -0.00001 -0.00001 3.13763 D71 3.10445 0.00000 0.00000 -0.00001 -0.00001 3.10444 D72 -0.02644 0.00000 0.00000 -0.00003 -0.00003 -0.02647 D73 2.83196 0.00000 0.00000 0.00001 0.00001 2.83197 D74 -0.30741 0.00000 0.00000 0.00004 0.00004 -0.30738 D75 -0.32082 0.00000 -0.00001 0.00003 0.00002 -0.32080 D76 2.82299 0.00000 -0.00001 0.00006 0.00005 2.82304 D77 3.13259 0.00000 0.00000 0.00004 0.00004 3.13263 D78 -0.02753 0.00000 0.00000 0.00006 0.00006 -0.02747 D79 -0.01120 0.00000 0.00000 0.00001 0.00001 -0.01119 D80 3.11186 0.00000 0.00000 0.00003 0.00003 3.11189 D81 -3.13624 0.00000 0.00000 -0.00007 -0.00007 -3.13631 D82 -0.00116 0.00000 0.00000 -0.00003 -0.00003 -0.00119 D83 0.00753 0.00000 0.00000 -0.00004 -0.00004 0.00749 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00002 0.00002 0.00730 D86 3.13921 0.00000 0.00000 0.00001 0.00001 3.13922 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 -0.00001 -0.00001 0.01589 D89 3.13797 0.00000 0.00000 -0.00004 -0.00003 3.13793 D90 0.00040 0.00000 0.00000 -0.00002 -0.00001 0.00038 D91 0.00602 0.00000 0.00000 -0.00003 -0.00003 0.00599 D92 -3.13155 0.00000 0.00000 -0.00001 -0.00001 -3.13156 D93 -3.14158 0.00000 0.00000 0.00001 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00002 0.00002 0.00320 D95 -0.00401 0.00000 0.00000 -0.00002 -0.00002 -0.00403 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00003 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13506 D99 3.13840 0.00000 0.00000 0.00003 0.00003 3.13844 D100 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00334 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00001 3.13863 D105 -0.02214 0.00000 0.00000 0.00001 0.00001 -0.02213 D106 3.10873 0.00000 0.00000 -0.00001 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00001 0.00001 3.13918 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 0.00000 0.00001 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 -0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00063 0.00000 0.00000 -0.00002 -0.00002 0.00061 D115 -0.00083 0.00000 0.00000 0.00001 0.00000 -0.00082 D116 3.14022 0.00000 0.00000 -0.00001 -0.00001 3.14022 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000375 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-8.263864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927686 6.677251 2 9 0 -2.006888 10.812486 2.835741 3 9 0 2.411990 9.469264 -0.000145 4 8 0 1.072994 8.393416 4.471263 5 7 0 1.117259 11.169740 5.084421 6 7 0 2.151833 10.906612 5.914666 7 7 0 2.699579 12.550945 4.462280 8 7 0 -0.511392 7.358147 6.486229 9 7 0 3.789802 4.282046 11.978663 10 6 0 3.071527 11.759423 5.503059 11 6 0 1.463998 12.145353 4.227240 12 6 0 -0.104863 10.396138 5.145348 13 6 0 -0.064468 9.169024 4.193454 14 6 0 -1.365196 8.319470 4.372175 15 6 0 -1.373788 7.104287 3.433532 16 6 0 -1.499396 7.859298 5.800369 17 6 0 -2.209281 7.235622 8.040532 18 6 0 -0.890972 7.007046 7.765322 19 6 0 2.997878 4.744346 11.268441 20 6 0 0.109656 6.428899 8.681382 21 6 0 -0.108436 6.398363 10.064210 22 6 0 0.832800 5.843550 10.916353 23 6 0 2.017518 5.316184 10.389616 24 6 0 2.251306 5.348945 9.010534 25 6 0 1.300590 5.902550 8.167328 26 6 0 0.062491 9.652381 2.751380 27 6 0 1.187975 9.325374 1.997129 28 6 0 1.313251 9.799591 0.701556 29 6 0 0.352977 10.600242 0.105821 30 6 0 -0.775517 10.932638 0.846909 31 6 0 -0.899190 10.457813 2.141341 32 1 0 4.042626 11.816781 5.974106 33 1 0 0.794464 12.524746 3.468809 34 1 0 0.904597 7.946405 5.320400 35 1 0 -2.219782 8.957085 4.135866 36 1 0 -2.757810 7.021992 8.945739 37 1 0 -1.011643 6.825429 10.485812 38 1 0 0.658196 5.825373 11.985903 39 1 0 3.170045 4.940503 8.605434 40 1 0 1.475415 5.924222 7.098176 41 1 0 1.961248 8.705282 2.430104 42 1 0 0.485470 10.953776 -0.909410 43 1 0 -1.558799 11.555977 0.432615 44 1 0 -0.946217 11.045154 4.900802 45 1 0 -0.210192 10.061398 6.177647 46 1 0 -0.494566 6.482406 3.614565 47 1 0 -2.270349 6.502890 3.600030 48 1 0 -1.365197 7.426710 2.389961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904233 0.000000 3 F 8.727943 5.419685 0.000000 4 O 4.649175 4.244114 4.789974 0.000000 5 N 5.471880 3.865810 5.515502 2.843571 0.000000 6 N 5.993653 5.175287 6.092507 3.092485 1.352363 7 N 7.660614 5.274343 5.430718 4.464405 2.190554 8 N 2.553189 5.243570 7.421323 2.764444 4.375592 9 N 9.348838 12.642835 13.126212 8.980282 10.105116 10 C 7.268994 5.813912 5.997089 4.048301 2.083782 11 C 6.607212 3.969868 5.092242 3.780140 1.344176 12 C 4.096434 3.020816 5.802564 2.419222 1.447672 13 C 4.035581 2.883981 4.879474 1.404481 2.488607 14 C 2.848914 2.997920 5.891209 2.441323 3.846286 15 C 3.717693 3.809056 5.631641 2.953892 5.045657 16 C 1.733254 4.215198 7.178921 2.944316 4.280010 17 C 1.718009 6.318605 9.539277 4.985328 5.939843 18 C 2.539606 6.326722 8.790595 4.077990 5.343055 19 C 8.191591 11.531715 12.233117 7.951259 9.113974 20 C 3.986074 7.607043 9.482272 4.744729 6.035641 21 C 4.704305 8.679825 10.820085 6.054509 7.004760 22 C 6.078621 9.902042 11.610753 6.935322 7.903204 23 C 6.760616 10.171834 11.196018 6.737090 7.951080 24 C 6.292525 9.279578 9.909349 5.591261 7.112107 25 C 4.975501 7.966976 8.981330 4.462859 6.105834 26 C 5.265215 2.373876 3.622785 2.358836 2.976238 27 C 6.429373 3.622419 2.346918 2.646339 3.596952 28 C 7.599733 4.074803 1.344890 4.030600 4.596219 29 C 7.843544 3.614757 2.351569 4.944248 5.069015 30 C 6.923832 2.342257 3.608208 4.795893 4.647078 31 C 5.599971 1.354614 4.065354 3.685075 3.637943 32 H 8.069583 6.888727 6.622801 4.774587 3.125376 33 H 6.765445 3.343679 4.897551 4.260327 2.133177 34 H 4.126975 4.781704 5.735811 0.974274 3.238950 35 H 2.848864 2.275557 6.230749 3.357468 4.114783 36 H 2.453893 7.229371 10.618137 6.047876 6.865111 37 H 4.432325 8.683934 11.343123 6.555844 7.251226 38 H 6.777318 10.756367 12.649865 7.952152 8.740906 39 H 7.114992 9.724720 9.753990 5.780277 7.444116 40 H 4.914970 7.361379 7.989409 3.627607 5.630181 41 H 6.571648 4.511203 2.587074 2.247795 3.719041 42 H 8.877711 4.500886 2.596540 5.987677 6.030905 43 H 7.363196 2.555109 4.506531 5.765311 5.380499 44 H 4.130777 2.333160 6.146566 3.360570 2.075372 45 H 3.542009 3.867892 6.737327 2.709331 2.045896 46 H 4.208394 4.652234 5.516840 2.615939 5.170063 47 H 3.467192 4.384765 6.609458 3.938410 5.954728 48 H 4.613163 3.474761 4.914446 3.348299 5.237649 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473372 6.432096 0.000000 9 N 9.129068 11.227613 7.624270 0.000000 10 C 1.320055 1.359439 5.759789 9.917688 0.000000 11 C 2.203407 1.321518 5.650003 11.283861 2.088254 12 C 2.438259 3.602037 3.345537 9.962165 3.475048 13 C 3.300571 4.376027 2.955644 9.967318 4.273137 14 C 4.630559 5.868210 2.474338 10.036606 5.726839 15 C 5.748365 6.878715 3.182315 10.375305 6.761217 16 C 4.757169 6.436880 1.302960 8.885024 6.016037 17 C 6.083978 8.071769 2.305146 7.760250 7.402059 18 C 5.281117 7.384914 1.379649 6.862034 6.588195 19 C 8.206840 10.361265 6.482013 1.159862 9.080549 20 C 5.645806 7.873244 2.463311 5.387440 6.876693 21 C 6.530838 8.781847 3.726327 4.831168 7.723810 22 C 7.238185 9.493633 4.871022 3.508654 8.325455 23 C 7.162130 9.377648 5.079510 2.595285 8.155042 24 C 6.362543 8.529735 4.247530 3.509278 7.353188 25 C 5.553354 7.738586 2.868473 4.832027 6.673643 26 C 3.993097 4.275872 4.420628 11.308231 4.589734 27 C 4.333178 4.332000 5.187471 11.481973 4.665181 28 C 5.394926 4.861573 6.538532 12.796474 5.476030 29 C 6.088713 5.318883 7.208878 13.881489 6.153405 30 C 5.852539 5.269356 6.681967 13.747307 6.096151 31 C 4.873206 4.766455 5.351296 12.525959 5.363015 32 H 2.099295 2.151370 6.393807 9.637990 1.080837 33 H 3.231566 2.148751 6.124037 12.220138 3.147841 34 H 3.266737 5.015986 1.926196 8.129232 4.389539 35 H 5.106447 6.101023 3.316535 10.930716 6.141683 36 H 6.955737 8.969606 3.347922 7.718623 8.262958 37 H 6.896304 9.101519 4.065797 5.634827 8.114457 38 H 8.056666 10.295896 5.827843 3.491255 9.113966 39 H 6.623553 8.677897 4.887639 3.492325 7.492137 40 H 5.165505 7.236019 2.525475 5.645555 6.256320 41 H 4.126057 4.411801 4.937699 10.680992 4.472532 42 H 7.024742 6.025635 8.283584 14.883986 6.961072 43 H 6.651567 5.946591 7.440772 14.657040 6.869550 44 H 3.262671 3.968820 4.036914 10.875000 4.124943 45 H 2.522440 4.196081 2.737428 9.113322 3.756066 46 H 5.645130 6.910018 3.002276 9.651711 6.643067 47 H 6.656275 7.875444 3.486479 10.576344 7.732289 48 H 6.074764 6.861099 4.184864 11.331642 6.938897 11 12 13 14 15 11 C 0.000000 12 C 2.522697 0.000000 13 C 3.346025 1.553558 0.000000 14 C 4.760538 2.549271 1.563834 0.000000 15 C 5.839122 3.921322 2.560262 1.535511 0.000000 16 C 5.443042 2.968052 2.521225 1.506489 2.487516 17 C 7.220778 4.774885 4.810226 3.917148 4.683988 18 C 6.668290 4.355247 4.256230 3.668895 4.359698 19 C 10.329870 8.891683 8.888824 8.909345 9.277208 20 C 7.372345 5.318697 5.261188 4.931401 5.495151 21 C 8.340903 6.338566 6.491862 6.137538 6.787145 22 C 9.211697 7.410112 7.553889 7.334006 7.902601 23 C 9.215140 7.603471 7.587586 7.528086 7.942630 24 C 8.348108 6.779775 6.569633 6.589194 6.879351 25 C 7.384008 5.594640 5.322115 5.229829 5.568240 26 C 3.218274 2.512422 1.526215 2.538093 3.003500 27 C 3.605810 3.567807 2.533161 3.629238 3.682270 28 C 4.237425 4.702574 3.806452 4.778941 4.684926 29 C 4.539585 5.064396 4.351021 5.133791 5.126117 30 C 4.232345 4.383399 3.849064 4.427626 4.658843 31 C 3.575391 3.107864 2.562987 3.125106 3.625071 32 H 3.131904 4.461696 5.200919 6.636407 7.615750 33 H 1.080478 2.854916 3.538891 4.812957 5.838146 34 H 4.374824 2.655342 1.924549 2.488025 3.075788 35 H 4.872744 2.750056 2.166474 1.092113 2.154493 36 H 8.144736 5.732885 5.869246 4.953818 5.683900 37 H 8.579051 6.487894 6.781102 6.303469 7.067076 38 H 10.039338 8.262406 8.510259 8.263383 8.882997 39 H 8.601689 7.243009 6.914336 7.064441 7.216436 40 H 6.851632 5.129215 4.619241 4.608402 4.789585 41 H 3.912932 3.807934 2.725434 3.871140 3.833082 42 H 5.363072 6.108973 5.433875 6.185441 6.093977 43 H 4.887110 5.066460 4.698349 5.102214 5.371897 44 H 2.733726 1.090367 2.190362 2.807907 4.226835 45 H 3.309058 1.090315 2.180502 2.761897 4.198646 46 H 6.023314 4.220482 2.781729 2.169510 1.092035 47 H 6.795301 4.715370 3.510888 2.171514 1.092347 48 H 5.800476 4.242417 2.824914 2.173981 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431304 0.000000 18 C 2.226556 1.365989 0.000000 19 C 7.734869 6.613649 5.702176 0.000000 20 C 3.596571 2.537510 1.474678 4.227579 0.000000 21 C 4.716931 3.034769 2.503547 3.719561 1.400254 22 C 5.972911 4.411629 3.775462 2.453524 2.420881 23 C 6.316430 5.202717 4.266760 1.435423 2.792156 24 C 5.538482 4.939361 3.764806 2.453784 2.421014 25 C 4.155872 3.756641 2.486858 3.720098 1.399864 26 C 3.866649 6.243140 5.748609 10.258930 6.749666 27 C 4.882211 7.240935 6.555053 10.498515 7.364210 28 C 6.137883 8.534795 7.909088 11.834379 8.745732 29 C 6.585737 8.991411 8.551398 12.879872 9.539368 30 C 5.874197 8.214124 7.955378 12.694164 9.079987 31 C 4.527805 6.848307 6.598259 11.451411 7.747390 32 H 6.812184 8.021438 7.119156 8.896112 7.199088 33 H 5.697752 7.609072 7.193451 11.234942 8.049797 34 H 2.452986 4.195303 3.175548 7.072073 3.772395 35 H 2.120063 4.267314 4.329127 9.790035 5.699099 36 H 3.489705 1.079779 2.208777 6.611396 2.940069 37 H 4.822879 2.753541 2.729215 4.584723 2.161138 38 H 6.859510 5.077123 4.648610 2.675347 3.403674 39 H 6.179922 5.875699 4.633384 2.675766 3.403979 40 H 3.778666 4.023032 2.686518 4.593595 2.150939 41 H 4.904124 7.143537 6.283606 9.740627 6.905707 42 H 7.650924 10.059216 9.629239 13.898535 10.611270 43 H 6.517803 8.773198 8.654904 13.585903 9.854584 44 H 3.356324 5.095662 4.951247 9.787896 6.059494 45 H 2.579463 3.930866 3.509022 8.029878 4.423351 46 H 2.771869 4.805910 4.202519 8.590683 5.102998 47 H 2.697351 4.500964 4.416617 9.468433 5.611598 48 H 3.440352 5.716462 5.412532 10.249824 6.538562 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407629 1.399686 0.000000 24 C 2.789247 2.426714 1.399142 0.000000 25 C 2.414404 2.789166 2.407566 1.386122 0.000000 26 C 8.005956 9.042530 8.998188 7.904902 6.702732 27 C 8.679049 9.581326 9.337858 8.132067 7.056895 28 C 10.062248 10.964632 10.698384 9.472449 8.421688 29 C 10.818420 11.820488 11.681113 10.510646 9.378389 30 C 10.293848 11.396456 11.419670 10.343310 9.121433 31 C 8.937353 10.064395 10.147786 9.122059 7.867781 32 H 7.957356 8.390963 8.115143 7.366249 6.878016 33 H 9.046940 10.005287 10.067611 9.182877 8.135461 34 H 5.091799 5.978449 5.818386 4.709301 3.526919 35 H 6.793387 8.061474 8.385718 7.534699 6.162459 36 H 2.942630 4.261986 5.272410 5.281527 4.281318 37 H 1.084397 2.133407 3.385689 3.873408 3.401984 38 H 2.146845 1.083861 2.157582 3.408490 3.873001 39 H 3.873219 3.408600 2.157026 1.083980 2.147635 40 H 3.395697 3.872718 3.390747 2.142443 1.083569 41 H 8.239238 9.026590 8.651184 7.392644 6.419308 42 H 11.896422 12.887348 12.719969 11.529857 10.419524 43 H 11.021442 12.176220 12.282790 11.252770 9.998157 44 H 6.996809 8.149137 8.469469 7.717568 6.493436 45 H 5.341680 6.429106 6.724613 6.024237 4.851526 46 H 6.461740 7.448903 7.319287 6.159629 4.928131 47 H 6.816921 7.974512 8.117422 7.144963 5.828569 48 H 7.844173 8.946337 8.938207 7.824843 6.542740 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405795 1.385309 0.000000 29 C 2.825208 2.428899 1.384944 0.000000 30 C 2.443016 2.785965 2.380729 1.390394 0.000000 31 C 1.394883 2.378964 2.720501 2.394065 1.384308 32 H 5.559862 5.492949 6.270433 7.037773 7.091147 33 H 3.049749 3.543540 3.918329 3.899784 3.445869 34 H 3.196773 3.609153 4.993496 5.876986 5.634935 35 H 2.758443 4.040129 4.998661 5.055720 4.099506 36 H 7.296789 8.316128 9.604954 10.031202 9.209436 37 H 8.304629 9.118431 10.487251 11.129043 10.480142 38 H 10.013854 10.597466 11.981652 12.807376 12.337621 39 H 8.131952 8.174681 9.462014 10.593014 10.567302 40 H 5.898318 6.137682 7.480743 8.486345 8.320412 41 H 2.146042 1.081635 2.145994 3.402896 3.867493 42 H 3.908187 3.404875 2.147691 1.083160 2.162219 43 H 3.410122 3.868857 3.377261 2.162200 1.083385 44 H 2.752694 3.992961 4.928518 4.987754 4.059045 45 H 3.461352 4.469154 5.690078 6.121649 5.430969 46 H 3.332288 3.678249 4.770486 5.475964 5.248183 47 H 4.010193 4.742964 5.666707 5.989960 5.425575 48 H 2.668806 3.205920 3.956685 4.270916 3.875599 31 32 33 34 35 31 C 0.000000 32 H 6.399877 0.000000 33 H 2.983765 4.162725 0.000000 34 H 4.434775 5.025372 4.939810 0.000000 35 H 2.823876 7.125640 4.717929 3.490894 0.000000 36 H 7.845965 8.835527 8.537900 5.235538 5.212384 37 H 9.101486 8.415148 9.218599 5.622282 6.806275 38 H 10.990921 9.137452 10.837023 6.999173 8.928240 39 H 9.422520 7.414073 9.463036 4.995914 8.072188 40 H 7.124774 6.525055 7.563261 2.752371 5.623880 41 H 3.367025 5.154949 4.126572 3.169576 4.522615 42 H 3.386790 7.796213 4.661784 6.930402 6.063001 43 H 2.135602 7.883661 3.961671 6.556506 4.572221 44 H 2.821667 5.161002 2.696251 3.633706 2.562641 45 H 4.113834 4.605351 3.796739 2.539846 3.070315 46 H 4.258869 7.389797 6.180026 2.647796 3.061399 47 H 4.432749 8.586461 6.758184 3.888919 2.512519 48 H 3.076777 7.833477 5.640747 3.742929 2.473974 36 37 38 39 40 36 H 0.000000 37 H 2.336569 0.000000 38 H 4.726900 2.457387 0.000000 39 H 6.291889 4.957347 4.303481 0.000000 40 H 4.747503 4.298106 4.956561 2.472105 0.000000 41 H 8.219275 8.790128 10.065044 7.332766 5.455384 42 H 11.095124 12.212112 13.878741 11.571459 9.507778 43 H 9.719462 11.124039 13.085617 11.529156 9.238659 44 H 5.985752 7.000193 8.945329 8.242250 6.075911 45 H 4.836391 5.447394 7.241121 6.598766 4.561235 46 H 5.816773 6.899208 8.475840 6.380879 4.040785 47 H 5.392930 7.007308 8.908326 7.555992 5.157773 48 H 6.714268 8.125844 9.936825 8.085898 5.700336 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950471 2.518474 0.000000 44 H 4.475791 5.984701 4.538821 0.000000 45 H 4.538533 7.176815 6.087521 1.771961 0.000000 46 H 3.517833 6.435835 6.082641 4.762044 4.411286 47 H 4.911789 6.909413 6.006040 4.906883 4.852972 48 H 3.563930 5.172139 4.573788 4.424139 4.756278 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774644 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319107 0.0729731 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4758492135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4333929327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000036 -0.000024 0.000051 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1829. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3645 3433. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1829. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2954 903. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000748 0.000001474 0.000001686 2 9 -0.000000073 0.000001447 -0.000000608 3 9 -0.000000312 -0.000000282 -0.000001794 4 8 -0.000001144 0.000000321 -0.000000807 5 7 -0.000000628 -0.000008218 -0.000001996 6 7 -0.000001753 0.000002726 -0.000004090 7 7 0.000007545 -0.000001475 -0.000004510 8 7 -0.000006967 0.000003217 -0.000005213 9 7 -0.000000548 -0.000001038 -0.000005631 10 6 0.000001555 -0.000001144 0.000000395 11 6 -0.000001106 0.000000427 0.000009333 12 6 0.000004647 -0.000000993 0.000000569 13 6 0.000001246 0.000002025 0.000003601 14 6 -0.000000854 0.000001354 0.000003796 15 6 -0.000001830 -0.000000464 -0.000000795 16 6 0.000004759 0.000003438 -0.000000288 17 6 -0.000003332 0.000000857 0.000000954 18 6 0.000005495 -0.000002221 0.000000362 19 6 0.000005323 -0.000009693 0.000008365 20 6 -0.000000888 0.000000851 0.000002771 21 6 0.000000766 -0.000002746 -0.000004227 22 6 -0.000004537 0.000001607 -0.000001130 23 6 0.000000953 0.000001386 -0.000004977 24 6 -0.000004925 -0.000002364 -0.000004930 25 6 0.000001146 0.000001743 0.000000811 26 6 0.000001757 -0.000000024 -0.000001228 27 6 -0.000002178 -0.000000092 0.000000120 28 6 -0.000001138 -0.000002995 0.000003837 29 6 -0.000001263 0.000003222 -0.000001657 30 6 -0.000001666 0.000002106 0.000000238 31 6 0.000000205 0.000000605 0.000003164 32 1 0.000003000 -0.000001837 -0.000001173 33 1 0.000002700 -0.000000358 0.000000449 34 1 -0.000000836 0.000000593 -0.000000228 35 1 0.000000259 0.000000829 0.000002328 36 1 0.000000330 0.000001844 0.000001269 37 1 0.000001582 0.000000916 0.000001459 38 1 0.000001236 -0.000001032 0.000000107 39 1 -0.000000185 -0.000002875 -0.000001281 40 1 -0.000001074 -0.000001084 -0.000000612 41 1 -0.000001609 -0.000000199 -0.000000372 42 1 -0.000000808 0.000000658 -0.000000396 43 1 -0.000000987 0.000002113 0.000000967 44 1 0.000001792 -0.000000348 0.000001151 45 1 0.000000464 0.000002481 0.000000048 46 1 -0.000003043 0.000001012 -0.000000254 47 1 -0.000002542 0.000000989 -0.000000482 48 1 -0.000001280 0.000001238 0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009693 RMS 0.000002703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009272 RMS 0.000001440 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 DE= 1.72D-09 DEPred=-8.26D-11 R=-2.08D+01 Trust test=-2.08D+01 RLast= 5.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00011 0.00188 0.00230 0.00309 0.00455 Eigenvalues --- 0.00519 0.00581 0.00763 0.00922 0.00944 Eigenvalues --- 0.01200 0.01467 0.01607 0.01734 0.01861 Eigenvalues --- 0.01952 0.01974 0.02026 0.02048 0.02101 Eigenvalues --- 0.02138 0.02196 0.02219 0.02290 0.02300 Eigenvalues --- 0.02382 0.02448 0.02555 0.02647 0.02760 Eigenvalues --- 0.02783 0.02960 0.03461 0.04136 0.04382 Eigenvalues --- 0.04588 0.04982 0.05223 0.05377 0.05404 Eigenvalues --- 0.05555 0.05680 0.06119 0.06524 0.07108 Eigenvalues --- 0.07989 0.08019 0.08279 0.08750 0.10597 Eigenvalues --- 0.11363 0.12096 0.12817 0.13848 0.13998 Eigenvalues --- 0.14177 0.14331 0.14783 0.15093 0.15307 Eigenvalues --- 0.15482 0.15663 0.15886 0.15942 0.16252 Eigenvalues --- 0.16874 0.17485 0.18599 0.18911 0.19693 Eigenvalues --- 0.20192 0.20721 0.21567 0.21787 0.22076 Eigenvalues --- 0.22313 0.22931 0.22954 0.23235 0.23293 Eigenvalues --- 0.23742 0.24485 0.25064 0.25550 0.25967 Eigenvalues --- 0.27305 0.27748 0.28660 0.29599 0.30066 Eigenvalues --- 0.30708 0.31788 0.32819 0.33038 0.33998 Eigenvalues --- 0.34247 0.34331 0.34523 0.34806 0.35010 Eigenvalues --- 0.35246 0.35402 0.35407 0.35544 0.35614 Eigenvalues --- 0.35713 0.35857 0.36052 0.36156 0.36504 Eigenvalues --- 0.36887 0.37441 0.38284 0.38868 0.39428 Eigenvalues --- 0.40666 0.41651 0.42150 0.43013 0.43366 Eigenvalues --- 0.44204 0.45558 0.45893 0.46481 0.46867 Eigenvalues --- 0.47166 0.47951 0.48243 0.48774 0.50316 Eigenvalues --- 0.50855 0.52131 0.52310 0.53697 0.59578 Eigenvalues --- 0.60220 0.63043 1.26253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 188 187 186 185 184 RFO step: Lambda=-1.03613089D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01855 0.47162 0.40017 0.00669 0.10297 Iteration 1 RMS(Cart)= 0.00007073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54147 0.00000 0.00000 0.00000 0.00001 2.54148 R5 2.65408 0.00000 -0.00001 0.00000 -0.00001 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 -0.00001 0.00000 -0.00001 2.55559 R8 2.54012 0.00000 -0.00001 0.00000 -0.00001 2.54012 R9 2.73570 0.00000 -0.00001 0.00000 -0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00001 2.49731 R13 2.46224 -0.00001 -0.00001 0.00000 -0.00001 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 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 -0.00001 -0.00002 0.00000 -0.00001 2.84684 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00001 0.00000 0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71256 0.00001 0.00002 0.00000 0.00002 2.71258 R33 2.64610 0.00000 -0.00001 0.00000 -0.00001 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64502 0.00000 0.00001 0.00000 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00001 0.00000 0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61786 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00001 0.00000 0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00001 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 -0.00001 0.00000 -0.00001 1.86062 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11298 0.00000 0.00001 0.00000 0.00001 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78837 0.00000 0.00001 0.00000 0.00001 1.78838 A7 1.78573 0.00000 -0.00001 0.00000 -0.00001 1.78572 A8 1.95765 0.00000 0.00001 0.00000 0.00001 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12276 0.00000 0.00001 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00001 0.00000 0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86028 0.00000 0.00001 0.00000 0.00001 1.86029 A18 1.93136 0.00000 -0.00001 0.00000 -0.00001 1.93134 A19 1.91785 0.00000 0.00003 0.00000 0.00003 1.91787 A20 1.89710 0.00000 -0.00001 0.00000 -0.00002 1.89708 A21 1.91353 0.00000 0.00001 0.00000 0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 0.00000 0.00000 -0.00001 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 -0.00001 0.00000 -0.00001 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00001 0.00000 0.00001 1.94413 A28 1.92664 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00001 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92529 0.00000 0.00001 0.00000 0.00001 1.92530 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 -0.00001 0.00000 -0.00001 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00001 0.00000 0.00001 2.14640 A41 2.15193 0.00000 -0.00001 0.00000 -0.00001 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11335 0.00000 0.00001 0.00000 0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10028 0.00000 0.00001 0.00000 0.00001 2.10029 A53 2.07646 0.00000 -0.00001 0.00000 -0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09183 0.00000 0.00002 0.00000 0.00002 2.09185 A58 2.09286 0.00000 -0.00001 0.00000 -0.00001 2.09285 A59 2.09849 0.00000 -0.00001 0.00000 -0.00001 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 -0.00001 0.00000 -0.00001 2.09572 A62 2.09957 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 -0.00001 0.00000 -0.00001 2.09924 A67 2.13975 0.00000 0.00001 0.00000 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 -0.00001 0.00000 -0.00001 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00001 0.00000 0.00001 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00000 0.00000 0.00001 2.11828 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00001 0.00000 0.00001 2.08377 A82 2.05170 0.00000 -0.00001 0.00000 -0.00001 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14144 0.00000 0.00006 0.00001 0.00006 3.14151 A85 3.14192 0.00000 -0.00003 -0.00001 -0.00004 3.14188 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12763 0.00000 -0.00002 0.00000 -0.00002 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 -0.00001 0.00000 -0.00001 -3.11309 D5 1.26450 0.00000 -0.00002 0.00000 -0.00002 1.26448 D6 -0.84893 0.00000 -0.00002 0.00000 -0.00003 -0.84896 D7 -2.94997 0.00000 -0.00002 -0.00001 -0.00003 -2.94999 D8 0.00511 0.00000 -0.00003 -0.00001 -0.00003 0.00507 D9 3.08666 0.00000 0.00001 0.00000 0.00001 3.08667 D10 -0.00613 0.00000 0.00004 0.00001 0.00005 -0.00608 D11 -3.14013 0.00000 -0.00001 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00001 -3.08131 D13 0.06786 0.00000 -0.00005 0.00000 -0.00005 0.06781 D14 -1.58265 0.00000 0.00006 -0.00001 0.00005 -1.58260 D15 2.55889 0.00000 0.00008 -0.00001 0.00007 2.55896 D16 0.51518 0.00000 0.00009 -0.00001 0.00009 0.51526 D17 1.48590 0.00000 0.00010 -0.00001 0.00010 1.48600 D18 -0.65574 0.00000 0.00012 -0.00001 0.00012 -0.65563 D19 -2.69946 0.00000 0.00014 -0.00001 0.00013 -2.69933 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13198 0.00000 0.00001 0.00000 0.00001 3.13199 D22 -0.00088 0.00000 0.00002 0.00000 0.00002 -0.00085 D23 -3.13536 0.00000 0.00002 0.00000 0.00002 -3.13534 D24 0.00416 0.00000 -0.00004 0.00000 -0.00004 0.00412 D25 3.13781 0.00000 0.00001 0.00000 0.00001 3.13782 D26 -0.00852 0.00000 -0.00001 0.00000 -0.00001 -0.00853 D27 -3.13584 0.00000 0.00001 0.00000 0.00001 -3.13583 D28 0.01515 0.00000 0.00001 0.00000 0.00001 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 -0.00001 -3.13630 D30 0.95273 0.00000 -0.00001 -0.00001 -0.00001 0.95271 D31 3.07485 0.00000 0.00000 0.00000 -0.00001 3.07485 D32 -1.09202 0.00000 0.00000 0.00000 -0.00001 -1.09203 D33 3.07683 0.00000 -0.00002 0.00000 -0.00003 3.07681 D34 -1.08423 0.00000 -0.00002 0.00000 -0.00002 -1.08425 D35 1.03208 0.00000 -0.00002 0.00000 -0.00002 1.03206 D36 -1.11119 0.00000 -0.00003 -0.00001 -0.00004 -1.11123 D37 1.01093 0.00000 -0.00003 0.00000 -0.00003 1.01090 D38 3.12724 0.00000 -0.00003 0.00000 -0.00003 3.12721 D39 -1.04233 0.00000 -0.00001 0.00000 -0.00001 -1.04234 D40 1.08946 0.00000 0.00000 0.00000 -0.00001 1.08945 D41 -3.13059 0.00000 -0.00001 0.00000 -0.00001 -3.13060 D42 3.12831 0.00000 -0.00001 0.00000 -0.00002 3.12829 D43 -1.02309 0.00000 -0.00001 -0.00001 -0.00002 -1.02311 D44 1.04004 0.00000 -0.00002 -0.00001 -0.00002 1.04002 D45 1.02373 0.00000 -0.00001 0.00000 -0.00001 1.02372 D46 -3.12767 0.00000 0.00000 -0.00001 -0.00001 -3.12768 D47 -1.06453 0.00000 -0.00001 0.00000 -0.00002 -1.06455 D48 -0.02873 0.00000 -0.00005 -0.00001 -0.00006 -0.02878 D49 -3.13844 0.00000 -0.00006 0.00000 -0.00006 -3.13849 D50 2.04351 0.00000 -0.00005 -0.00001 -0.00006 2.04345 D51 -1.06620 0.00000 -0.00005 0.00000 -0.00006 -1.06626 D52 -2.13098 0.00000 -0.00005 -0.00001 -0.00006 -2.13104 D53 1.04250 0.00000 -0.00005 0.00000 -0.00006 1.04244 D54 1.00693 0.00000 0.00011 0.00000 0.00011 1.00705 D55 3.10339 0.00000 0.00012 0.00000 0.00012 3.10351 D56 -1.08929 0.00000 0.00012 0.00000 0.00012 -1.08917 D57 -1.13166 0.00000 0.00012 0.00000 0.00012 -1.13154 D58 0.96480 0.00000 0.00012 0.00000 0.00013 0.96492 D59 3.05530 0.00000 0.00012 0.00000 0.00013 3.05543 D60 3.08489 0.00000 0.00012 0.00000 0.00012 3.08501 D61 -1.10184 0.00000 0.00012 0.00000 0.00013 -1.10171 D62 0.98867 0.00000 0.00012 0.00001 0.00013 0.98880 D63 2.36968 0.00000 0.00002 0.00001 0.00002 2.36970 D64 -0.78749 0.00000 -0.00001 0.00001 0.00000 -0.78749 D65 -1.76457 0.00000 0.00002 0.00001 0.00003 -1.76454 D66 1.36145 0.00000 0.00000 0.00001 0.00001 1.36146 D67 0.30964 0.00000 0.00002 0.00001 0.00003 0.30967 D68 -2.84752 0.00000 0.00000 0.00001 0.00001 -2.84752 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13763 0.00000 0.00001 0.00000 0.00001 3.13764 D71 3.10444 0.00000 0.00001 0.00000 0.00001 3.10445 D72 -0.02647 0.00000 0.00002 0.00000 0.00002 -0.02644 D73 2.83197 0.00000 0.00000 0.00002 0.00002 2.83199 D74 -0.30738 0.00000 -0.00003 0.00003 -0.00001 -0.30739 D75 -0.32080 0.00000 -0.00002 0.00002 0.00000 -0.32080 D76 2.82304 0.00000 -0.00005 0.00002 -0.00002 2.82301 D77 3.13263 0.00000 -0.00004 0.00000 -0.00004 3.13259 D78 -0.02747 0.00000 -0.00006 0.00000 -0.00006 -0.02753 D79 -0.01119 0.00000 -0.00001 0.00000 -0.00001 -0.01120 D80 3.11189 0.00000 -0.00003 0.00000 -0.00003 3.11186 D81 -3.13631 0.00000 0.00007 0.00000 0.00007 -3.13624 D82 -0.00119 0.00000 0.00003 0.00000 0.00003 -0.00116 D83 0.00749 0.00000 0.00004 0.00000 0.00004 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00730 0.00000 -0.00002 0.00000 -0.00002 0.00728 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01589 0.00000 0.00001 0.00000 0.00001 0.01590 D89 3.13793 0.00000 0.00004 -0.00001 0.00003 3.13797 D90 0.00038 0.00000 0.00002 0.00000 0.00001 0.00040 D91 0.00599 0.00000 0.00003 0.00000 0.00002 0.00602 D92 -3.13156 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00320 0.00000 -0.00002 0.00000 -0.00002 0.00318 D95 -0.00403 0.00000 0.00002 0.00000 0.00002 -0.00401 D96 3.14075 0.00000 0.00001 0.00000 0.00000 3.14075 D97 0.00003 0.00000 -0.00005 0.00000 -0.00004 -0.00001 D98 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13844 0.00000 -0.00004 0.00001 -0.00003 3.13841 D100 0.00334 0.00000 0.00001 0.00000 0.00001 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02213 0.00000 -0.00001 0.00000 -0.00001 -0.02213 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13279 0.00000 -0.00002 0.00001 -0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00001 0.00000 -0.00193 D109 3.13918 0.00000 -0.00001 0.00000 -0.00001 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00001 0.00000 0.00000 -3.13727 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00061 0.00000 0.00002 0.00000 0.00002 0.00063 D115 -0.00082 0.00000 -0.00001 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00001 0.00000 0.00001 3.14022 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14115 0.00000 0.00002 0.00000 0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00001 0.00000 0.00000 3.13176 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 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 0.000001 0.000001 NO Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-1.801600D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927693 6.677277 2 9 0 -2.006953 10.812373 2.835640 3 9 0 2.412102 9.469318 -0.000048 4 8 0 1.072975 8.393431 4.471295 5 7 0 1.117241 11.169754 5.084409 6 7 0 2.151825 10.906612 5.914628 7 7 0 2.699556 12.550982 4.462276 8 7 0 -0.511402 7.358197 6.486240 9 7 0 3.789842 4.281872 11.978532 10 6 0 3.071517 11.759431 5.503029 11 6 0 1.463957 12.145412 4.227274 12 6 0 -0.104882 10.396167 5.145335 13 6 0 -0.064482 9.169036 4.193471 14 6 0 -1.365214 8.319487 4.372193 15 6 0 -1.373816 7.104291 3.433556 16 6 0 -1.499408 7.859333 5.800387 17 6 0 -2.209276 7.235642 8.040554 18 6 0 -0.890960 7.007090 7.765338 19 6 0 2.997873 4.744217 11.268392 20 6 0 0.109675 6.428948 8.681392 21 6 0 -0.108410 6.398385 10.064217 22 6 0 0.832818 5.843536 10.916346 23 6 0 2.017519 5.316138 10.389594 24 6 0 2.251295 5.348925 9.010507 25 6 0 1.300603 5.902599 8.167324 26 6 0 0.062494 9.652373 2.751389 27 6 0 1.188018 9.325406 1.997186 28 6 0 1.313316 9.799598 0.701609 29 6 0 0.353024 10.600190 0.105816 30 6 0 -0.775515 10.932543 0.846854 31 6 0 -0.899206 10.457743 2.141298 32 1 0 4.042626 11.816772 5.974058 33 1 0 0.794414 12.524827 3.468864 34 1 0 0.904576 7.946454 5.320450 35 1 0 -2.219798 8.957100 4.135885 36 1 0 -2.757797 7.022011 8.945766 37 1 0 -1.011596 6.825472 10.485842 38 1 0 0.658221 5.825347 11.985898 39 1 0 3.170019 4.940456 8.605395 40 1 0 1.475424 5.924290 7.098171 41 1 0 1.961306 8.705365 2.430208 42 1 0 0.485538 10.953698 -0.909423 43 1 0 -1.558824 11.555823 0.432519 44 1 0 -0.946225 11.045180 4.900743 45 1 0 -0.210255 10.061478 6.177645 46 1 0 -0.494661 6.482344 3.614671 47 1 0 -2.270440 6.502962 3.599967 48 1 0 -1.365098 7.426709 2.389985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904250 0.000000 3 F 8.727973 5.419684 0.000000 4 O 4.649167 4.244126 4.789958 0.000000 5 N 5.471891 3.865912 5.515419 2.843561 0.000000 6 N 5.993661 5.175373 6.092368 3.092443 1.352358 7 N 7.660632 5.274461 5.430618 4.464423 2.190561 8 N 2.553183 5.243557 7.421297 2.764411 4.375566 9 N 9.348858 12.642893 13.126086 8.980249 10.105179 10 C 7.269005 5.814013 5.996941 4.048283 2.083784 11 C 6.607223 3.969995 5.092220 3.780181 1.344173 12 C 4.096457 3.020893 5.802519 2.419221 1.447665 13 C 4.035586 2.884000 4.879471 1.404478 2.488597 14 C 2.848918 2.997883 5.891241 2.441323 3.846279 15 C 3.717688 3.808968 5.631711 2.953909 5.045659 16 C 1.733257 4.215183 7.178928 2.944300 4.279996 17 C 1.718008 6.318628 9.539272 4.985304 5.939844 18 C 2.539609 6.326732 8.790563 4.077953 5.343035 19 C 8.191608 11.531787 12.233047 7.951259 9.114053 20 C 3.986075 7.607058 9.482215 4.744687 6.035620 21 C 4.704310 8.679867 10.820030 6.054474 7.004761 22 C 6.078624 9.902093 11.610688 6.935295 7.903226 23 C 6.760621 10.171882 11.195948 6.737073 7.951120 24 C 6.292518 9.279597 9.909268 5.591234 7.112129 25 C 4.975497 7.966973 8.981251 4.462812 6.105809 26 C 5.265231 2.373880 3.622785 2.358831 2.976225 27 C 6.429392 3.622419 2.346920 2.646324 3.596884 28 C 7.599755 4.074800 1.344893 4.030583 4.596162 29 C 7.843575 3.614755 2.351570 4.944242 5.069006 30 C 6.923859 2.342253 3.608209 4.795892 4.647114 31 C 5.599990 1.354614 4.065354 3.685074 3.637983 32 H 8.069593 6.888825 6.622620 4.774556 3.125378 33 H 6.765459 3.343820 4.897592 4.260387 2.133173 34 H 4.126959 4.781712 5.735804 0.974275 3.238921 35 H 2.848871 2.275516 6.230795 3.357467 4.114774 36 H 2.453892 7.229401 10.618133 6.047851 6.865112 37 H 4.432347 8.683991 11.343082 6.555815 7.251221 38 H 6.777325 10.756430 12.649803 7.952127 8.740934 39 H 7.114986 9.724738 9.753906 5.780261 7.444152 40 H 4.914962 7.361350 7.989324 3.627547 5.630135 41 H 6.571659 4.511202 2.587080 2.247771 3.718931 42 H 8.877746 4.500887 2.596535 5.987669 6.030900 43 H 7.363216 2.555099 4.506536 5.765310 5.380563 44 H 4.130829 2.333237 6.146499 3.360561 2.075366 45 H 3.542017 3.867941 6.737307 2.709371 2.045895 46 H 4.208311 4.652211 5.517017 2.616017 5.170123 47 H 3.467228 4.384592 6.609506 3.938466 5.954738 48 H 4.613204 3.474666 4.914443 3.348224 5.237587 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473340 6.432083 0.000000 9 N 9.129141 11.227689 7.624286 0.000000 10 C 1.320055 1.359439 5.759763 9.917762 0.000000 11 C 2.203395 1.321521 5.649991 11.283926 2.088248 12 C 2.438257 3.602037 3.345527 9.962231 3.475046 13 C 3.300541 4.376039 2.955616 9.967314 4.273123 14 C 4.630539 5.868221 2.474322 10.036599 5.726830 15 C 5.748349 6.878740 3.182312 10.375260 6.761215 16 C 4.757149 6.436879 1.302954 8.885036 6.016023 17 C 6.083978 8.071774 2.305143 7.760273 7.402059 18 C 5.281093 7.384901 1.379649 6.862049 6.588172 19 C 8.206930 10.361361 6.482043 1.159860 9.080642 20 C 5.645780 7.873227 2.463316 5.387457 6.876666 21 C 6.530840 8.781849 3.726333 4.831210 7.723806 22 C 7.238211 9.493659 4.871033 3.508706 8.325478 23 C 7.162176 9.377699 5.079529 2.595295 8.155087 24 C 6.362566 8.529769 4.247539 3.509259 7.353214 25 C 5.553320 7.738569 2.868478 4.832015 6.673611 26 C 3.993056 4.275881 4.420601 11.308208 4.589709 27 C 4.333069 4.331946 5.187442 11.481898 4.665081 28 C 5.394825 4.861521 6.538501 12.796384 5.475934 29 C 6.088668 5.318885 7.208854 13.881435 6.153369 30 C 5.852548 5.269415 6.681944 13.747296 6.096176 31 C 4.873222 4.766516 5.351271 12.525962 5.363047 32 H 2.099298 2.151369 6.393778 9.638066 1.080838 33 H 3.231555 2.148747 6.124034 12.220202 3.147834 34 H 3.266683 5.015984 1.926164 8.129205 4.389506 35 H 5.106429 6.101029 3.316517 10.930720 6.141674 36 H 6.955739 8.969609 3.347921 7.718652 8.262958 37 H 6.896299 9.101508 4.065809 5.634876 8.114443 38 H 8.056701 10.295926 5.827853 3.491334 9.113996 39 H 6.623591 8.677953 4.887653 3.492272 7.492182 40 H 5.165445 7.235985 2.525475 5.645528 6.256265 41 H 4.125890 4.411699 4.937667 10.680886 4.472373 42 H 7.024699 6.025640 8.283559 14.883919 6.961037 43 H 6.651610 5.946687 7.440746 14.657046 6.869613 44 H 3.262679 3.968804 4.036920 10.875098 4.124942 45 H 2.522470 4.196084 2.737453 9.113446 3.756085 46 H 5.645161 6.910125 3.002218 9.651591 6.643129 47 H 6.656292 7.875467 3.486577 10.576417 7.732310 48 H 6.074667 6.861048 4.184829 11.331532 6.938809 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346055 1.553553 0.000000 14 C 4.760558 2.549271 1.563835 0.000000 15 C 5.839165 3.921330 2.560273 1.535518 0.000000 16 C 5.443040 2.968050 2.521213 1.506481 2.487519 17 C 7.220775 4.774901 4.810218 3.917145 4.683980 18 C 6.668274 4.355247 4.256209 3.668887 4.359694 19 C 10.329953 8.891764 8.888844 8.909357 9.277191 20 C 7.372326 5.318698 5.261164 4.931392 5.495145 21 C 8.340897 6.338586 6.491849 6.137534 6.787137 22 C 9.211713 7.410148 7.553883 7.334004 7.902587 23 C 9.215183 7.603521 7.587588 7.528087 7.942614 24 C 8.348141 6.779807 6.569620 6.589183 6.879326 25 C 7.383995 5.594637 5.322084 5.229813 5.568226 26 C 3.218319 2.512413 1.526217 2.538098 3.003509 27 C 3.605810 3.567768 2.533156 3.629261 3.682324 28 C 4.237434 4.702540 3.806447 4.778958 4.684965 29 C 4.539636 5.064391 4.351027 5.133802 5.126124 30 C 4.232437 4.383422 3.849074 4.427620 4.658809 31 C 3.575481 3.107890 2.562995 3.125092 3.625028 32 H 3.131900 4.461696 5.200898 6.636393 7.615739 33 H 1.080477 2.854905 3.538940 4.812992 5.838209 34 H 4.374836 2.655328 1.924542 2.488030 3.075822 35 H 4.872755 2.750050 2.166477 1.092111 2.154496 36 H 8.144729 5.732901 5.869239 4.953817 5.683892 37 H 8.579032 6.487912 6.781095 6.303477 7.067085 38 H 10.039356 8.262446 8.510257 8.263384 8.882985 39 H 8.601743 7.243050 6.914330 7.064431 7.216408 40 H 6.851608 5.129193 4.619196 4.608378 4.789570 41 H 3.912892 3.807869 2.725419 3.871169 3.833170 42 H 5.363128 6.108971 5.433881 6.185453 6.093981 43 H 4.887227 5.066496 4.698358 5.102195 5.371833 44 H 2.733687 1.090367 2.190347 2.807904 4.226829 45 H 3.309035 1.090314 2.180516 2.761905 4.198673 46 H 6.023438 4.220530 2.781794 2.169516 1.092033 47 H 6.795328 4.715385 3.510905 2.171528 1.092348 48 H 5.800461 4.242379 2.824866 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734893 6.613663 5.702193 0.000000 20 C 3.596573 2.537511 1.474677 4.227597 0.000000 21 C 4.716937 3.034774 2.503548 3.719583 1.400251 22 C 5.972919 4.411630 3.775463 2.453549 2.420881 23 C 6.316442 5.202719 4.266766 1.435435 2.792162 24 C 5.538483 4.939353 3.764801 2.453792 2.421013 25 C 4.155871 3.756638 2.486854 3.720108 1.399864 26 C 3.866642 6.243140 5.748590 10.258937 6.749639 27 C 4.882210 7.240927 6.555023 10.498483 7.364163 28 C 6.137881 8.534790 7.909058 11.834336 8.745682 29 C 6.585738 8.991420 8.551383 12.879859 9.539338 30 C 5.874191 8.214138 7.955371 12.694183 9.079972 31 C 4.527793 6.848317 6.598250 11.451439 7.747377 32 H 6.812168 8.021437 7.119129 8.896208 7.199056 33 H 5.697759 7.609073 7.193442 11.235024 8.049786 34 H 2.452972 4.195270 3.175505 7.072074 3.772349 35 H 2.120052 4.267314 4.329120 9.790053 5.699090 36 H 3.489708 1.079779 2.208781 6.611404 2.940070 37 H 4.822895 2.753564 2.729227 4.584741 2.161139 38 H 6.859520 5.077126 4.648613 2.675374 3.403674 39 H 6.179925 5.875691 4.633382 2.675761 3.403982 40 H 3.778659 4.023027 2.686511 4.593601 2.150939 41 H 4.904123 7.143516 6.283564 9.740569 6.905644 42 H 7.650925 10.059227 9.629223 13.898513 10.611237 43 H 6.517789 8.773212 8.654897 13.585934 9.854574 44 H 3.356336 5.095713 4.951276 9.788003 6.059523 45 H 2.579473 3.930886 3.509048 8.030010 4.423389 46 H 2.771818 4.805809 4.202434 8.590595 5.102914 47 H 2.697422 4.501041 4.416722 9.468530 5.611712 48 H 3.440355 5.716473 5.412514 10.249751 6.538522 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789164 2.407569 1.386120 0.000000 26 C 8.005942 9.042520 8.998180 7.904877 6.702691 27 C 8.679008 9.581284 9.337817 8.132013 7.056833 28 C 10.062206 10.964586 10.698335 9.472385 8.421618 29 C 10.818403 11.820470 11.681089 10.510601 9.378336 30 C 10.293852 11.396464 11.419673 10.343287 9.121397 31 C 8.937360 10.064407 10.147797 9.122045 7.867750 32 H 7.957350 8.390985 8.115187 7.366270 6.877976 33 H 9.046937 10.005304 10.067656 9.182913 8.135457 34 H 5.091757 5.978417 5.818370 4.709281 3.526878 35 H 6.793388 8.061477 8.385723 7.534690 6.162443 36 H 2.942634 4.261983 5.272408 5.281516 4.281316 37 H 1.084397 2.133400 3.385689 3.873405 3.401983 38 H 2.146847 1.083861 2.157584 3.408492 3.873000 39 H 3.873218 3.408600 2.157025 1.083982 2.147636 40 H 3.395692 3.872715 3.390749 2.142440 1.083568 41 H 8.239174 9.026522 8.651119 7.392572 6.419231 42 H 11.896404 12.887326 12.719938 11.529804 10.419466 43 H 11.021456 12.176239 12.282803 11.252754 9.998123 44 H 6.996864 8.149207 8.469545 7.717617 6.493453 45 H 5.341729 6.429177 6.724712 6.024325 4.851576 46 H 6.461647 7.448808 7.319198 6.159542 4.928055 47 H 6.817026 7.974614 8.117523 7.145056 5.828682 48 H 7.844141 8.946290 8.938140 7.824755 6.542669 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384947 0.000000 30 C 2.443020 2.785967 2.380730 1.390394 0.000000 31 C 1.394883 2.378962 2.720498 2.394067 1.384311 32 H 5.559827 5.492832 6.270315 7.037720 7.091161 33 H 3.049831 3.543594 3.918397 3.899891 3.446010 34 H 3.196770 3.609146 4.993486 5.876983 5.634935 35 H 2.758458 4.040161 4.998695 5.055751 4.099518 36 H 7.296790 8.316120 9.604950 10.031216 9.209456 37 H 8.304625 9.118402 10.487223 11.129044 10.480165 38 H 10.013849 10.597427 11.981610 12.807366 12.337639 39 H 8.131929 8.174628 9.461947 10.592965 10.567275 40 H 5.898262 6.137609 7.480661 8.486275 8.320354 41 H 2.146036 1.081634 2.145994 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162205 1.083386 44 H 2.752662 3.992902 4.928461 4.987724 4.059045 45 H 3.461356 4.469140 5.690063 6.121650 5.430985 46 H 3.332381 3.678406 4.770627 5.476065 5.248234 47 H 4.010170 4.742999 5.666710 5.989903 5.425460 48 H 2.668748 3.205893 3.956655 4.270873 3.875530 31 32 33 34 35 31 C 0.000000 32 H 6.399900 0.000000 33 H 2.983893 4.162718 0.000000 34 H 4.434773 5.025329 4.939839 0.000000 35 H 2.823875 7.125628 4.717952 3.490890 0.000000 36 H 7.845980 8.835527 8.537895 5.235502 5.212386 37 H 9.101508 8.415131 9.218585 5.622241 6.806288 38 H 10.990943 9.137483 10.837041 6.999141 8.928246 39 H 9.422505 7.414115 9.463094 4.995910 8.072180 40 H 7.124722 6.524991 7.563249 2.752327 5.623855 41 H 3.367021 5.154767 4.126589 3.169563 4.522648 42 H 3.386795 7.796159 4.661893 6.930399 6.063034 43 H 2.135603 7.883718 3.961829 6.556505 4.572217 44 H 2.821672 5.161007 2.696193 3.633693 2.562631 45 H 4.113852 4.605378 3.796702 2.539874 3.070293 46 H 4.258906 7.389845 6.180177 2.647860 3.061403 47 H 4.432640 8.586484 6.758209 3.889018 2.512483 48 H 3.076698 7.833372 5.640770 3.742884 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726900 2.457378 0.000000 39 H 6.291878 4.957345 4.303482 0.000000 40 H 4.747500 4.298106 4.956559 2.472106 0.000000 41 H 8.219253 8.790074 10.064976 7.332699 5.455304 42 H 11.095140 12.212114 13.878728 11.571399 9.507701 43 H 9.719484 11.124072 13.085649 11.529134 9.238601 44 H 5.985808 7.000253 8.945408 8.242303 6.075902 45 H 4.836406 5.447425 7.241192 6.598871 4.561273 46 H 5.816666 6.899127 8.475743 6.380801 4.040722 47 H 5.393005 7.007423 8.908426 7.556079 5.157886 48 H 6.714287 8.125844 9.936786 8.085794 5.700249 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475714 5.984676 4.538839 0.000000 45 H 4.538503 7.176818 6.087543 1.771948 0.000000 46 H 3.518032 6.435932 6.082658 4.762076 4.411341 47 H 4.911883 6.909346 6.005875 4.906864 4.853023 48 H 3.563923 5.172099 4.573706 4.424104 4.756263 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319089 0.0729733 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4760942731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4336380305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000026 0.000015 -0.000039 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2708 2643. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000403 0.000001986 0.000001091 2 9 0.000000629 0.000001811 0.000000976 3 9 -0.000001777 -0.000000396 -0.000000486 4 8 -0.000000757 -0.000000821 0.000000642 5 7 0.000001208 -0.000000327 -0.000000063 6 7 0.000002215 -0.000001080 -0.000000706 7 7 0.000001568 -0.000001645 0.000000242 8 7 -0.000000342 0.000000433 0.000000449 9 7 -0.000000208 -0.000003278 -0.000001658 10 6 0.000002726 -0.000001757 -0.000000296 11 6 0.000002204 -0.000000281 -0.000000471 12 6 0.000000047 0.000000192 0.000000749 13 6 0.000000449 0.000000676 0.000000036 14 6 -0.000000941 0.000000488 0.000000876 15 6 -0.000001453 0.000001993 0.000000606 16 6 -0.000000410 0.000001702 0.000000431 17 6 0.000000095 0.000001138 0.000000874 18 6 0.000000300 -0.000000085 0.000000246 19 6 0.000000436 -0.000002436 -0.000001954 20 6 -0.000000022 -0.000000246 0.000000047 21 6 0.000000627 -0.000000414 -0.000000586 22 6 0.000000311 -0.000001107 -0.000000946 23 6 -0.000000398 -0.000001420 -0.000001818 24 6 -0.000000474 -0.000001863 -0.000000514 25 6 -0.000001013 -0.000000863 -0.000000412 26 6 -0.000000525 0.000000758 0.000000046 27 6 -0.000000974 -0.000000265 -0.000000180 28 6 -0.000000501 -0.000000364 -0.000000368 29 6 -0.000000904 0.000000982 0.000000144 30 6 -0.000000803 0.000001158 0.000001495 31 6 -0.000000071 0.000001366 0.000000606 32 1 0.000002287 -0.000002385 -0.000001129 33 1 0.000001646 -0.000000199 0.000000320 34 1 -0.000000178 -0.000000034 -0.000001061 35 1 -0.000000212 0.000001664 0.000001144 36 1 0.000000382 0.000001521 0.000001206 37 1 0.000000821 0.000000223 0.000000378 38 1 0.000000913 -0.000001058 -0.000000368 39 1 -0.000001083 -0.000002301 -0.000001616 40 1 -0.000000892 -0.000000924 -0.000001003 41 1 -0.000001064 -0.000000533 -0.000000750 42 1 -0.000001006 0.000000895 0.000000194 43 1 0.000000048 0.000001945 0.000001104 44 1 0.000001379 0.000000994 0.000000723 45 1 0.000001300 0.000000111 0.000000555 46 1 -0.000002044 0.000000668 -0.000000005 47 1 -0.000002013 0.000001954 0.000000743 48 1 -0.000001929 0.000001424 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000840 RMS 0.000000172 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 DE= -1.68D-09 DEPred=-1.80D-09 R= 9.33D-01 Trust test= 9.33D-01 RLast= 5.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00001 0.00076 0.00253 0.00332 0.00498 Eigenvalues --- 0.00653 0.00826 0.00929 0.01097 0.01299 Eigenvalues --- 0.01413 0.01522 0.01617 0.01773 0.01929 Eigenvalues --- 0.01957 0.02017 0.02068 0.02104 0.02145 Eigenvalues --- 0.02163 0.02218 0.02232 0.02275 0.02357 Eigenvalues --- 0.02452 0.02499 0.02557 0.02692 0.02727 Eigenvalues --- 0.02993 0.03100 0.03322 0.04272 0.04666 Eigenvalues --- 0.04831 0.05132 0.05333 0.05430 0.05647 Eigenvalues --- 0.05813 0.05940 0.05979 0.06568 0.06979 Eigenvalues --- 0.08037 0.08066 0.08555 0.08609 0.10608 Eigenvalues --- 0.11571 0.12540 0.12921 0.13629 0.13983 Eigenvalues --- 0.14366 0.14514 0.14735 0.15290 0.15412 Eigenvalues --- 0.15547 0.15782 0.15879 0.15957 0.16121 Eigenvalues --- 0.16654 0.18193 0.18783 0.18791 0.19532 Eigenvalues --- 0.19960 0.20946 0.21213 0.21896 0.22320 Eigenvalues --- 0.22653 0.22748 0.23060 0.23341 0.23666 Eigenvalues --- 0.23981 0.24481 0.25485 0.25626 0.26181 Eigenvalues --- 0.27829 0.28148 0.28411 0.30078 0.30272 Eigenvalues --- 0.30794 0.32747 0.33643 0.33877 0.34224 Eigenvalues --- 0.34391 0.34568 0.34591 0.34943 0.35220 Eigenvalues --- 0.35293 0.35399 0.35490 0.35598 0.35748 Eigenvalues --- 0.35886 0.35928 0.36323 0.36640 0.36866 Eigenvalues --- 0.37070 0.37322 0.38185 0.39199 0.40498 Eigenvalues --- 0.40661 0.41330 0.42734 0.43522 0.44085 Eigenvalues --- 0.44948 0.45840 0.46540 0.47057 0.47213 Eigenvalues --- 0.47621 0.48337 0.49024 0.49719 0.50455 Eigenvalues --- 0.51435 0.52612 0.53526 0.59200 0.60678 Eigenvalues --- 0.62750 0.66212 1.27560 Eigenvalue 1 is 9.77D-06 Eigenvector: D37 D36 D78 D34 D33 1 -0.23552 -0.23394 0.22568 -0.22318 -0.22161 D38 D35 D81 D31 D30 1 -0.22000 -0.20767 -0.19666 -0.18514 -0.18357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 189 188 187 186 185 RFO step: Lambda=-1.26744521D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.34666 0.01885 0.41744 0.21577 0.00129 Iteration 1 RMS(Cart)= 0.00012828 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 3.27538 0.00000 0.00000 0.00001 0.00001 3.27539 R2 3.24657 0.00000 0.00000 -0.00001 -0.00001 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 -0.00001 -0.00001 2.54147 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 -0.00001 -0.00001 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00001 0.00001 2.54013 R9 2.73569 0.00000 0.00000 0.00001 0.00001 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 -0.00001 -0.00001 2.49730 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 -0.00002 -0.00002 2.95520 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 -0.00001 -0.00002 2.90169 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 0.00001 0.00001 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 -0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00001 0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 -0.00001 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00001 0.00001 1.86063 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 -0.00001 -0.00001 2.25551 A6 1.78838 0.00000 0.00000 -0.00001 -0.00001 1.78837 A7 1.78572 0.00000 0.00000 0.00001 0.00001 1.78572 A8 1.95766 0.00000 0.00000 0.00001 0.00001 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00001 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95451 A16 1.90063 0.00000 0.00000 -0.00001 -0.00001 1.90062 A17 1.86029 0.00000 0.00000 -0.00001 -0.00001 1.86028 A18 1.93134 0.00000 0.00000 0.00002 0.00002 1.93136 A19 1.91787 0.00000 0.00000 -0.00003 -0.00003 1.91785 A20 1.89708 0.00000 0.00000 0.00001 0.00001 1.89709 A21 1.91353 0.00000 0.00000 -0.00002 -0.00002 1.91351 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86964 0.00000 0.00000 0.00001 0.00001 1.86965 A24 1.91500 0.00000 0.00000 0.00001 0.00001 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 -0.00001 -0.00001 1.92753 A27 1.94413 0.00000 0.00000 -0.00001 -0.00001 1.94411 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91483 0.00000 0.00000 -0.00001 -0.00001 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90223 A32 1.88995 0.00000 0.00000 0.00001 0.00001 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00001 0.00001 1.92878 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 -0.00001 -0.00001 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 -0.00001 1.98477 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15192 0.00000 0.00000 0.00001 0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00001 0.00001 2.20845 A48 2.11336 0.00000 0.00000 0.00001 0.00001 2.11337 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 -0.00001 2.09599 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A58 2.09285 0.00000 0.00000 -0.00001 -0.00001 2.09284 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09847 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 -0.00001 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00001 0.00002 2.09926 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13974 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00001 0.00001 2.08885 A71 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06889 A73 2.07604 0.00000 0.00000 0.00001 0.00001 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00001 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 0.00000 -0.00001 -0.00001 3.14150 A85 3.14188 0.00000 0.00000 -0.00003 -0.00003 3.14186 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 -0.00001 -0.00002 3.12760 D3 0.00807 0.00000 0.00000 -0.00001 0.00000 0.00806 D4 -3.11309 0.00000 0.00000 0.00000 -0.00001 -3.11310 D5 1.26448 0.00000 0.00000 0.00002 0.00002 1.26450 D6 -0.84896 0.00000 0.00000 0.00002 0.00002 -0.84894 D7 -2.94999 0.00000 0.00000 0.00002 0.00002 -2.94997 D8 0.00507 0.00000 0.00000 -0.00001 -0.00001 0.00506 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 -0.00005 -0.00005 -3.14019 D12 -3.08131 0.00000 0.00000 -0.00002 -0.00002 -3.08133 D13 0.06781 0.00000 0.00000 -0.00006 -0.00006 0.06775 D14 -1.58260 0.00000 0.00001 0.00003 0.00003 -1.58257 D15 2.55896 0.00000 0.00001 -0.00001 0.00000 2.55896 D16 0.51526 0.00000 0.00001 0.00000 0.00000 0.51526 D17 1.48600 0.00000 0.00000 0.00005 0.00005 1.48605 D18 -0.65563 0.00000 0.00001 0.00001 0.00002 -0.65561 D19 -2.69933 0.00000 0.00000 0.00002 0.00002 -2.69931 D20 -0.00262 0.00000 0.00000 0.00002 0.00002 -0.00260 D21 3.13199 0.00000 0.00000 0.00001 0.00001 3.13200 D22 -0.00085 0.00000 0.00000 -0.00002 -0.00002 -0.00088 D23 -3.13534 0.00000 0.00000 -0.00001 -0.00001 -3.13535 D24 0.00412 0.00000 0.00000 0.00001 0.00002 0.00413 D25 3.13782 0.00000 0.00000 0.00006 0.00006 3.13788 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13583 0.00000 0.00000 0.00002 0.00002 -3.13581 D28 0.01515 0.00000 0.00000 -0.00001 -0.00001 0.01515 D29 -3.13630 0.00000 0.00000 -0.00003 -0.00003 -3.13633 D30 0.95271 0.00000 0.00000 0.00008 0.00009 0.95280 D31 3.07485 0.00000 0.00000 0.00009 0.00009 3.07494 D32 -1.09203 0.00000 0.00000 0.00008 0.00008 -1.09195 D33 3.07681 0.00000 0.00000 0.00010 0.00010 3.07691 D34 -1.08425 0.00000 0.00000 0.00011 0.00011 -1.08414 D35 1.03206 0.00000 0.00000 0.00010 0.00010 1.03216 D36 -1.11123 0.00000 0.00000 0.00011 0.00011 -1.11112 D37 1.01090 0.00000 0.00000 0.00011 0.00011 1.01102 D38 3.12721 0.00000 0.00000 0.00010 0.00011 3.12732 D39 -1.04234 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08945 0.00000 0.00000 -0.00002 -0.00001 1.08944 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00001 0.00002 3.12830 D43 -1.02311 0.00000 0.00000 0.00000 0.00000 -1.02311 D44 1.04002 0.00000 0.00000 0.00001 0.00001 1.04003 D45 1.02372 0.00000 0.00000 0.00001 0.00001 1.02373 D46 -3.12768 0.00000 0.00000 0.00000 0.00000 -3.12768 D47 -1.06455 0.00000 0.00000 0.00001 0.00001 -1.06454 D48 -0.02878 0.00000 0.00000 0.00007 0.00007 -0.02871 D49 -3.13849 0.00000 0.00000 0.00006 0.00006 -3.13843 D50 2.04345 0.00000 0.00000 0.00005 0.00006 2.04351 D51 -1.06626 0.00000 0.00000 0.00005 0.00005 -1.06621 D52 -2.13104 0.00000 0.00000 0.00006 0.00006 -2.13098 D53 1.04244 0.00000 0.00000 0.00005 0.00005 1.04249 D54 1.00705 0.00000 0.00000 0.00004 0.00003 1.00708 D55 3.10351 0.00000 0.00000 0.00003 0.00003 3.10354 D56 -1.08917 0.00000 0.00000 0.00004 0.00004 -1.08913 D57 -1.13154 0.00000 0.00000 0.00004 0.00004 -1.13150 D58 0.96492 0.00000 0.00000 0.00004 0.00004 0.96496 D59 3.05543 0.00000 0.00000 0.00005 0.00004 3.05547 D60 3.08501 0.00000 0.00000 0.00004 0.00004 3.08505 D61 -1.10171 0.00000 0.00000 0.00004 0.00003 -1.10167 D62 0.98880 0.00000 0.00000 0.00004 0.00004 0.98884 D63 2.36970 0.00000 -0.00001 0.00003 0.00002 2.36972 D64 -0.78749 0.00000 -0.00001 0.00001 0.00000 -0.78749 D65 -1.76454 0.00000 -0.00001 0.00001 0.00000 -1.76454 D66 1.36146 0.00000 -0.00001 -0.00001 -0.00002 1.36144 D67 0.30967 0.00000 -0.00001 0.00001 0.00000 0.30967 D68 -2.84752 0.00000 -0.00001 -0.00001 -0.00002 -2.84753 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13764 0.00000 0.00000 0.00004 0.00004 3.13767 D71 3.10445 0.00000 0.00000 0.00001 0.00001 3.10446 D72 -0.02644 0.00000 0.00000 0.00004 0.00004 -0.02640 D73 2.83199 0.00000 -0.00001 0.00004 0.00002 2.83201 D74 -0.30739 0.00000 -0.00002 0.00001 -0.00001 -0.30739 D75 -0.32080 0.00000 -0.00001 0.00001 0.00000 -0.32080 D76 2.82301 0.00000 -0.00001 -0.00002 -0.00004 2.82298 D77 3.13259 0.00000 0.00000 -0.00006 -0.00006 3.13254 D78 -0.02753 0.00000 0.00000 -0.00010 -0.00010 -0.02763 D79 -0.01120 0.00000 0.00000 -0.00003 -0.00003 -0.01123 D80 3.11186 0.00000 0.00000 -0.00007 -0.00007 3.11179 D81 -3.13624 0.00000 0.00000 0.00008 0.00008 -3.13615 D82 -0.00116 0.00000 0.00000 0.00006 0.00006 -0.00110 D83 0.00753 0.00000 0.00000 0.00005 0.00005 0.00758 D84 -3.14058 0.00000 0.00000 0.00003 0.00003 -3.14055 D85 0.00728 0.00000 0.00000 -0.00002 -0.00002 0.00726 D86 3.13921 0.00000 0.00000 -0.00003 -0.00003 3.13918 D87 -3.11603 0.00000 0.00000 0.00002 0.00002 -3.11601 D88 0.01590 0.00000 0.00000 0.00001 0.00001 0.01591 D89 3.13797 0.00000 0.00000 -0.00001 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 0.00003 0.00003 0.00043 D91 0.00602 0.00000 0.00000 0.00000 0.00001 0.00602 D92 -3.13155 0.00000 0.00000 0.00005 0.00005 -3.13151 D93 -3.14158 0.00000 0.00000 0.00004 0.00004 -3.14154 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 -0.00004 -0.00004 3.14071 D97 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D98 -3.13507 0.00000 0.00000 -0.00001 -0.00001 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00003 0.00002 0.00338 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 -0.00001 -0.00002 0.02719 D103 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D104 3.13863 0.00000 0.00000 -0.00001 -0.00001 3.13862 D105 -0.02213 0.00000 0.00000 0.00001 0.00001 -0.02213 D106 3.10873 0.00000 0.00000 0.00001 0.00001 3.10873 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 -0.00001 -0.00001 -0.00044 D111 0.00233 0.00000 0.00000 0.00001 0.00001 0.00235 D112 -3.13727 0.00000 0.00000 0.00001 0.00001 -3.13726 D113 -3.14042 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14023 D117 0.00069 0.00000 0.00000 0.00001 0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00011 D121 3.13176 0.00000 0.00000 -0.00001 -0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 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 0.000583 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-4.350871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927700 6.677270 2 9 0 -2.006866 10.812429 2.835713 3 9 0 2.412052 9.469176 -0.000089 4 8 0 1.073033 8.393476 4.471358 5 7 0 1.117222 11.169868 5.084330 6 7 0 2.151888 10.906785 5.914466 7 7 0 2.699370 12.551235 4.462111 8 7 0 -0.511371 7.358241 6.486293 9 7 0 3.789726 4.281576 11.978505 10 6 0 3.071483 11.759679 5.502806 11 6 0 1.463791 12.145576 4.227187 12 6 0 -0.104847 10.396195 5.145338 13 6 0 -0.064434 9.169052 4.193497 14 6 0 -1.365153 8.319498 4.372217 15 6 0 -1.373705 7.104290 3.433609 16 6 0 -1.499364 7.859363 5.800413 17 6 0 -2.209284 7.235665 8.040567 18 6 0 -0.890955 7.007125 7.765388 19 6 0 2.997770 4.743959 11.268377 20 6 0 0.109666 6.428959 8.681448 21 6 0 -0.108430 6.398348 10.064269 22 6 0 0.832764 5.843415 10.916377 23 6 0 2.017436 5.315959 10.389609 24 6 0 2.251227 5.348810 9.010533 25 6 0 1.300583 5.902599 8.167373 26 6 0 0.062535 9.652359 2.751410 27 6 0 1.188022 9.325339 1.997175 28 6 0 1.313302 9.799511 0.701587 29 6 0 0.353021 10.600131 0.105816 30 6 0 -0.775488 10.932529 0.846884 31 6 0 -0.899154 10.457751 2.141338 32 1 0 4.042629 11.817080 5.973752 33 1 0 0.794177 12.524926 3.468810 34 1 0 0.904631 7.946499 5.320506 35 1 0 -2.219745 8.957091 4.135878 36 1 0 -2.757822 7.022033 8.945766 37 1 0 -1.011578 6.825497 10.485914 38 1 0 0.658176 5.825215 11.985932 39 1 0 3.169944 4.940332 8.605415 40 1 0 1.475424 5.924352 7.098223 41 1 0 1.961307 8.705284 2.430176 42 1 0 0.485518 10.953621 -0.909432 43 1 0 -1.558789 11.555835 0.432570 44 1 0 -0.946249 11.045162 4.900817 45 1 0 -0.210109 10.061491 6.177655 46 1 0 -0.494559 6.482348 3.614783 47 1 0 -2.270336 6.502964 3.599989 48 1 0 -1.364928 7.426679 2.390029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904230 0.000000 3 F 8.727929 5.419681 0.000000 4 O 4.649170 4.244108 4.789984 0.000000 5 N 5.471945 3.865743 5.515456 2.843597 0.000000 6 N 5.993799 5.175216 6.092321 3.092444 1.352358 7 N 7.660673 5.274208 5.430734 4.464529 2.190553 8 N 2.553179 5.243534 7.421294 2.764419 4.375650 9 N 9.348866 12.642910 13.126153 8.980278 10.105469 10 C 7.269121 5.813802 5.996925 4.048334 2.083779 11 C 6.607227 3.969754 5.092365 3.780287 1.344177 12 C 4.096476 3.020810 5.802549 2.419202 1.447669 13 C 4.035588 2.883974 4.879470 1.404478 2.488606 14 C 2.848916 2.997890 5.891188 2.441322 3.846284 15 C 3.717677 3.809025 5.631600 2.953888 5.045644 16 C 1.733260 4.215164 7.178892 2.944298 4.280040 17 C 1.718005 6.318601 9.539259 4.985317 5.939944 18 C 2.539610 6.326713 8.790574 4.077972 5.343153 19 C 8.191616 11.531806 12.233114 7.951293 9.114341 20 C 3.986082 7.607045 9.482245 4.744708 6.035780 21 C 4.704342 8.679873 10.820080 6.054506 7.004957 22 C 6.078648 9.902108 11.610751 6.935331 7.903468 23 C 6.760628 10.171899 11.196016 6.737114 7.951392 24 C 6.292505 9.279596 9.909318 5.591264 7.112367 25 C 4.975481 7.966947 8.981273 4.462821 6.105972 26 C 5.265215 2.373878 3.622780 2.358837 2.976191 27 C 6.429367 3.622416 2.346913 2.646351 3.596919 28 C 7.599724 4.074803 1.344887 4.030612 4.596168 29 C 7.843536 3.614759 2.351571 4.944260 5.068945 30 C 6.923821 2.342255 3.608210 4.795898 4.647002 31 C 5.599964 1.354615 4.065350 3.685071 3.637868 32 H 8.069748 6.888614 6.622553 4.774594 3.125374 33 H 6.765399 3.343546 4.897795 4.260487 2.133177 34 H 4.126971 4.781691 5.735817 0.974269 3.238994 35 H 2.848874 2.275528 6.230730 3.357469 4.114765 36 H 2.453888 7.229369 10.618118 6.047862 6.865216 37 H 4.432409 8.683997 11.343127 6.555840 7.251377 38 H 6.777365 10.756452 12.649871 7.952163 8.741176 39 H 7.114965 9.724729 9.753950 5.780282 7.444383 40 H 4.914926 7.361293 7.989311 3.627521 5.630232 41 H 6.571650 4.511200 2.587062 2.247817 3.719031 42 H 8.877703 4.500892 2.596539 5.987689 6.030837 43 H 7.363172 2.555098 4.506542 5.765312 5.380416 44 H 4.130754 2.333179 6.146608 3.360562 2.075365 45 H 3.542116 3.867922 6.737291 2.709276 2.045890 46 H 4.208273 4.652271 5.516958 2.616004 5.170131 47 H 3.467222 4.384635 6.609367 3.938456 5.954730 48 H 4.613214 3.474769 4.914268 3.348177 5.237537 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473488 6.432212 0.000000 9 N 9.129538 11.228193 7.624283 0.000000 10 C 1.320056 1.359439 5.759926 9.918295 0.000000 11 C 2.203405 1.321515 5.650080 11.284299 2.088251 12 C 2.438260 3.602032 3.345532 9.962351 3.475046 13 C 3.300535 4.376063 2.955622 9.967363 4.273127 14 C 4.630568 5.868221 2.474323 10.036593 5.726850 15 C 5.748341 6.878733 3.182294 10.375161 6.761207 16 C 4.757250 6.436931 1.302952 8.885035 6.016118 17 C 6.084180 8.071897 2.305146 7.760291 7.402259 18 C 5.281302 7.385068 1.379656 6.862051 6.588396 19 C 8.207332 10.361847 6.482043 1.159859 9.081166 20 C 5.646041 7.873476 2.463322 5.387456 6.876968 21 C 6.531149 8.782138 3.726348 4.831215 7.724161 22 C 7.238572 9.494031 4.871042 3.508715 8.325911 23 C 7.162563 9.378139 5.079533 2.595294 8.155574 24 C 6.362907 8.530176 4.247535 3.509248 7.353653 25 C 5.553574 7.738859 2.868467 4.832006 6.673933 26 C 3.992982 4.275848 4.420599 11.308250 4.589634 27 C 4.333034 4.332031 5.187446 11.481958 4.665071 28 C 5.394755 4.861554 6.538505 12.796450 5.475870 29 C 6.088545 5.318785 7.208850 13.881492 6.153218 30 C 5.852400 5.269223 6.681933 13.747339 6.095979 31 C 4.873088 4.766344 5.351259 12.525996 5.362876 32 H 2.099299 2.151369 6.393971 9.638716 1.080838 33 H 3.231563 2.148744 6.124075 12.220517 3.147835 34 H 3.266761 5.016126 1.926180 8.129230 4.389626 35 H 5.106452 6.100983 3.316521 10.930735 6.141667 36 H 6.955956 8.969737 3.347923 7.718679 8.263175 37 H 6.896562 9.101726 4.065832 5.634881 8.114734 38 H 8.057061 10.296296 5.827868 3.491344 9.114431 39 H 6.623912 8.678379 4.887642 3.492251 7.492621 40 H 5.165609 7.236208 2.525441 5.645516 6.256501 41 H 4.125919 4.411898 4.937687 10.680959 4.472457 42 H 7.024569 6.025528 8.283556 14.883981 6.960872 43 H 6.651434 5.946422 7.440729 14.657082 6.869371 44 H 3.262681 3.968785 4.036860 10.875166 4.124935 45 H 2.522463 4.196068 2.737439 9.113504 3.756076 46 H 5.645163 6.910176 3.002173 9.651442 6.643155 47 H 6.656313 7.875457 3.486576 10.576315 7.732321 48 H 6.074602 6.860986 4.184809 11.331417 6.938733 11 12 13 14 15 11 C 0.000000 12 C 2.522690 0.000000 13 C 3.346088 1.553549 0.000000 14 C 4.760549 2.549266 1.563826 0.000000 15 C 5.839154 3.921308 2.560246 1.535510 0.000000 16 C 5.443065 2.968049 2.521207 1.506480 2.487506 17 C 7.220843 4.774930 4.810230 3.917147 4.683964 18 C 6.668387 4.355276 4.256227 3.668896 4.359679 19 C 10.330314 8.891885 8.888896 8.909355 9.277098 20 C 7.372503 5.318745 5.261190 4.931399 5.495114 21 C 8.341106 6.338665 6.491895 6.137559 6.787115 22 C 9.211987 7.410251 7.553936 7.334021 7.902540 23 C 9.215511 7.603635 7.587642 7.528092 7.942538 24 C 8.348442 6.779890 6.569655 6.589170 6.879238 25 C 7.384204 5.594670 5.322093 5.229795 5.568159 26 C 3.218317 2.512409 1.526211 2.538075 3.003470 27 C 3.605931 3.567797 2.533161 3.629221 3.682234 28 C 4.237513 4.702563 3.806451 4.778921 4.684887 29 C 4.539594 5.064388 4.351023 5.133770 5.126080 30 C 4.232292 4.383391 3.849061 4.427596 4.658801 31 C 3.575336 3.107850 2.562978 3.125076 3.625033 32 H 3.131901 4.461697 5.200897 6.636422 7.615733 33 H 1.080475 2.854906 3.538966 4.812949 5.838172 34 H 4.374958 2.655323 1.924545 2.488032 3.075795 35 H 4.872701 2.750059 2.166474 1.092111 2.154492 36 H 8.144796 5.732931 5.869249 4.953816 5.683874 37 H 8.579182 6.487973 6.781139 6.303518 7.067098 38 H 10.039628 8.262554 8.510315 8.263412 8.882951 39 H 8.602057 7.243123 6.914355 7.064406 7.216304 40 H 6.851760 5.129171 4.619164 4.608331 4.789487 41 H 3.913104 3.807924 2.725438 3.871136 3.833062 42 H 5.363080 6.108969 5.433877 6.185419 6.093937 43 H 4.887013 5.066448 4.698340 5.102175 5.371848 44 H 2.733675 1.090369 2.190362 2.807872 4.226807 45 H 3.309030 1.090314 2.180493 2.761933 4.198665 46 H 6.023481 4.220506 2.781779 2.169507 1.092032 47 H 6.795304 4.715368 3.510880 2.171518 1.092347 48 H 5.800413 4.242353 2.824827 2.173982 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226567 1.365996 0.000000 19 C 7.734894 6.613681 5.702196 0.000000 20 C 3.596581 2.537525 1.474681 4.227597 0.000000 21 C 4.716962 3.034808 2.503559 3.719591 1.400250 22 C 5.972936 4.411656 3.775468 2.453560 2.420877 23 C 6.316447 5.202733 4.266769 1.435435 2.792162 24 C 5.538472 4.939354 3.764798 2.453779 2.421012 25 C 4.155854 3.756636 2.486847 3.720097 1.399861 26 C 3.866624 6.243136 5.748598 10.258982 6.749657 27 C 4.882187 7.240926 6.555040 10.498544 7.364195 28 C 6.137857 8.534784 7.909074 11.834403 8.745715 29 C 6.585710 8.991402 8.551387 12.879916 9.539359 30 C 5.874163 8.214113 7.955365 12.694227 9.079979 31 C 4.527770 6.848298 6.598244 11.451475 7.747381 32 H 6.812287 8.021690 7.119402 8.896844 7.199421 33 H 5.697735 7.609075 7.193496 11.235325 8.049904 34 H 2.452977 4.195293 3.175532 7.072105 3.772376 35 H 2.120055 4.267319 4.329133 9.790071 5.699106 36 H 3.489711 1.079777 2.208780 6.611429 2.940084 37 H 4.822938 2.753627 2.729249 4.584749 2.161141 38 H 6.859547 5.077165 4.648625 2.675388 3.403673 39 H 6.179904 5.875688 4.633377 2.675738 3.403982 40 H 3.778616 4.023012 2.686495 4.593588 2.150935 41 H 4.904113 7.143536 6.283601 9.740645 6.905695 42 H 7.650896 10.059207 9.629227 13.898574 10.611258 43 H 6.517759 8.773177 8.654883 13.585971 9.854572 44 H 3.356267 5.095641 4.951220 9.788068 6.059493 45 H 2.579508 3.930959 3.509074 8.030074 4.423406 46 H 2.771783 4.805760 4.202385 8.590452 5.102845 47 H 2.697421 4.501034 4.416720 9.468433 5.611694 48 H 3.440350 5.716468 5.412501 10.249644 6.538488 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407637 1.399693 0.000000 24 C 2.789242 2.426708 1.399139 0.000000 25 C 2.414395 2.789155 2.407563 1.386119 0.000000 26 C 8.005980 9.042566 8.998227 7.904905 6.702694 27 C 8.679060 9.581345 9.337880 8.132059 7.056852 28 C 10.062259 10.964650 10.698402 9.472435 8.421641 29 C 10.818444 11.820523 11.681146 10.510640 9.378346 30 C 10.293880 11.396502 11.419715 10.343311 9.121393 31 C 8.937384 10.064440 10.147832 9.122062 7.867740 32 H 7.957782 8.391511 8.115774 7.366796 6.878363 33 H 9.047085 10.005516 10.067921 9.183155 8.135610 34 H 5.091793 5.978453 5.818409 4.709311 3.526890 35 H 6.793426 8.061511 8.385743 7.534689 6.162432 36 H 2.942671 4.262014 5.272425 5.281519 4.281318 37 H 1.084397 2.133397 3.385691 3.873403 3.401979 38 H 2.146848 1.083863 2.157586 3.408486 3.872993 39 H 3.873216 3.408594 2.157016 1.083982 2.147638 40 H 3.395688 3.872708 3.390743 2.142440 1.083569 41 H 8.239245 9.026601 8.651200 7.392636 6.419270 42 H 11.896445 12.887380 12.719998 11.529846 10.419479 43 H 11.021472 12.176268 12.282836 11.252770 9.998113 44 H 6.996861 8.149235 8.469595 7.717645 6.493427 45 H 5.341791 6.429249 6.724774 6.024345 4.851551 46 H 6.461581 7.448711 7.319074 6.159413 4.927952 47 H 6.817016 7.974570 8.117445 7.144969 5.828627 48 H 7.844120 8.946240 8.938055 7.824653 6.542589 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405794 1.385309 0.000000 29 C 2.825213 2.428901 1.384947 0.000000 30 C 2.443019 2.785965 2.380732 1.390397 0.000000 31 C 1.394880 2.378958 2.720500 2.394069 1.384312 32 H 5.559735 5.492788 6.270209 7.037531 7.090942 33 H 3.049854 3.543753 3.918533 3.899896 3.445878 34 H 3.196770 3.609161 4.993503 5.876992 5.634933 35 H 2.758433 4.040115 4.998644 5.055701 4.099477 36 H 7.296785 8.316119 9.604943 10.031194 9.209426 37 H 8.304662 9.118451 10.487272 11.129081 10.480188 38 H 10.013901 10.597494 11.981680 12.807425 12.337684 39 H 8.131947 8.174665 9.461989 10.592997 10.567292 40 H 5.898226 6.137590 7.480648 8.486252 8.320318 41 H 2.146038 1.081633 2.145987 3.402893 3.867491 42 H 3.908192 3.404876 2.147692 1.083161 2.162228 43 H 3.410123 3.868859 3.377270 2.162211 1.083387 44 H 2.752725 3.992999 4.928564 4.987804 4.059090 45 H 3.461341 4.469128 5.690056 6.121641 5.430974 46 H 3.332377 3.678360 4.770602 5.476074 5.248266 47 H 4.010120 4.742895 5.666606 5.989827 5.425422 48 H 2.668689 3.205744 3.956524 4.270805 3.875528 31 32 33 34 35 31 C 0.000000 32 H 6.399718 0.000000 33 H 2.983750 4.162718 0.000000 34 H 4.434764 5.025451 4.939937 0.000000 35 H 2.823850 7.125633 4.717855 3.490897 0.000000 36 H 7.845957 8.835807 8.537891 5.235524 5.212389 37 H 9.101530 8.415493 9.218677 5.622272 6.806344 38 H 10.990983 9.138014 10.837251 6.999178 8.928294 39 H 9.422514 7.414641 9.463353 4.995930 8.072166 40 H 7.124678 6.525276 7.563354 2.752301 5.623812 41 H 3.367017 5.154814 4.126818 3.169594 4.522613 42 H 3.386798 7.795949 4.661897 6.930409 6.062981 43 H 2.135602 7.883453 3.961608 6.556498 4.572180 44 H 2.821700 5.161002 2.696187 3.633677 2.562609 45 H 4.113838 4.605372 3.796702 2.539791 3.070373 46 H 4.258939 7.389870 6.180202 2.647822 3.061398 47 H 4.432622 8.586507 6.758142 3.889009 2.512464 48 H 3.076717 7.833286 5.640712 3.742835 2.474037 36 37 38 39 40 36 H 0.000000 37 H 2.336675 0.000000 38 H 4.726947 2.457376 0.000000 39 H 6.291879 4.957343 4.303474 0.000000 40 H 4.747494 4.298103 4.956554 2.472109 0.000000 41 H 8.219272 8.790140 10.065060 7.332752 5.455303 42 H 11.095115 12.212151 13.878789 11.571435 9.507681 43 H 9.719442 11.124085 13.085684 11.529146 9.238560 44 H 5.985732 7.000226 8.945440 8.242333 6.075837 45 H 4.836485 5.447486 7.241273 6.598867 4.561182 46 H 5.816614 6.899094 8.475657 6.380659 4.040612 47 H 5.392997 7.007458 8.908399 7.555975 5.157824 48 H 6.714282 8.125862 9.936751 8.085668 5.700148 41 42 43 44 45 41 H 0.000000 42 H 4.287885 0.000000 43 H 4.950470 2.518497 0.000000 44 H 4.475822 5.984758 4.538857 0.000000 45 H 4.538496 7.176810 6.087529 1.771956 0.000000 46 H 3.517956 6.435942 6.082708 4.762056 4.411291 47 H 4.911770 6.909266 6.005860 4.906825 4.853042 48 H 3.563746 5.172032 4.573747 4.424112 4.756255 46 47 48 46 H 0.000000 47 H 1.775958 0.000000 48 H 1.774635 1.771163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319102 0.0729713 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724984473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4300421544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000129 0.000016 -0.000031 Rot= 1.000000 -0.000001 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3367 3324. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2995 915. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000730 0.000003566 -0.000000414 2 9 0.000000364 0.000001709 -0.000000158 3 9 0.000001117 -0.000000574 -0.000003241 4 8 0.000001482 -0.000000256 -0.000007078 5 7 -0.000003225 -0.000002064 -0.000002071 6 7 0.000002453 0.000000779 -0.000005093 7 7 0.000008423 -0.000000695 -0.000002645 8 7 0.000001264 -0.000001755 0.000004534 9 7 0.000001478 -0.000005187 -0.000000802 10 6 0.000001960 0.000000426 0.000002630 11 6 0.000001688 -0.000006944 0.000004188 12 6 0.000000561 0.000002604 0.000004889 13 6 0.000003496 0.000005277 0.000001950 14 6 -0.000000786 0.000000087 0.000002281 15 6 -0.000003293 -0.000001773 -0.000002239 16 6 -0.000004009 0.000001398 0.000003814 17 6 0.000005798 -0.000000059 0.000001271 18 6 -0.000000014 0.000003294 -0.000003451 19 6 -0.000002595 -0.000000203 -0.000000876 20 6 -0.000003157 -0.000000111 -0.000002980 21 6 0.000000595 0.000002495 0.000000199 22 6 0.000003465 -0.000002395 0.000002557 23 6 -0.000001807 0.000000057 0.000001613 24 6 0.000002449 0.000001035 -0.000004083 25 6 -0.000000986 -0.000004251 -0.000004096 26 6 0.000000700 0.000000834 -0.000001117 27 6 -0.000000026 0.000001213 -0.000000684 28 6 -0.000004423 -0.000000735 0.000004140 29 6 -0.000002420 0.000001284 -0.000000371 30 6 0.000000407 0.000001587 0.000001278 31 6 -0.000001751 0.000002653 -0.000001377 32 1 0.000002265 -0.000001958 -0.000000884 33 1 -0.000000121 0.000001756 0.000000783 34 1 -0.000001909 -0.000001744 0.000003214 35 1 0.000000116 0.000001944 0.000001425 36 1 -0.000000341 0.000000950 0.000002383 37 1 -0.000000790 -0.000001341 -0.000000228 38 1 0.000000336 -0.000001815 -0.000001899 39 1 -0.000001699 -0.000002995 -0.000002469 40 1 -0.000001151 -0.000001555 -0.000000086 41 1 -0.000000590 -0.000001914 0.000000663 42 1 -0.000001386 0.000001129 0.000000490 43 1 0.000000722 0.000001354 0.000000866 44 1 0.000002667 -0.000001191 0.000000617 45 1 -0.000000480 0.000001220 0.000000712 46 1 -0.000001396 -0.000000004 0.000000125 47 1 -0.000002065 0.000001417 0.000000257 48 1 -0.000002657 0.000001451 0.000001464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008423 RMS 0.000002415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005516 RMS 0.000001475 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 DE= 1.72D-09 DEPred=-4.35D-11 R=-3.95D+01 Trust test=-3.95D+01 RLast= 4.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00021 0.00101 0.00234 0.00275 0.00406 Eigenvalues --- 0.00524 0.00719 0.00873 0.00902 0.01169 Eigenvalues --- 0.01249 0.01508 0.01661 0.01747 0.01771 Eigenvalues --- 0.01928 0.01966 0.01998 0.02063 0.02124 Eigenvalues --- 0.02177 0.02191 0.02226 0.02268 0.02312 Eigenvalues --- 0.02354 0.02481 0.02557 0.02635 0.02733 Eigenvalues --- 0.02858 0.03109 0.03248 0.03768 0.04494 Eigenvalues --- 0.04766 0.05087 0.05202 0.05392 0.05499 Eigenvalues --- 0.05667 0.05739 0.06072 0.06733 0.06761 Eigenvalues --- 0.07530 0.08096 0.08151 0.08624 0.09884 Eigenvalues --- 0.11618 0.12153 0.12822 0.13321 0.13954 Eigenvalues --- 0.14177 0.14346 0.14758 0.14961 0.15406 Eigenvalues --- 0.15536 0.15654 0.15879 0.16055 0.16131 Eigenvalues --- 0.16414 0.17812 0.18558 0.18617 0.19424 Eigenvalues --- 0.20519 0.20882 0.21249 0.21739 0.22186 Eigenvalues --- 0.22286 0.22597 0.22961 0.23187 0.23544 Eigenvalues --- 0.24207 0.24592 0.25194 0.25350 0.26884 Eigenvalues --- 0.27688 0.28273 0.29175 0.29416 0.29926 Eigenvalues --- 0.30727 0.32116 0.33026 0.33828 0.34260 Eigenvalues --- 0.34295 0.34575 0.34673 0.34963 0.35028 Eigenvalues --- 0.35310 0.35394 0.35434 0.35547 0.35592 Eigenvalues --- 0.35653 0.35868 0.36153 0.36286 0.36495 Eigenvalues --- 0.36788 0.37357 0.38182 0.39817 0.40044 Eigenvalues --- 0.40589 0.41485 0.41692 0.43142 0.43935 Eigenvalues --- 0.44228 0.45930 0.46236 0.46595 0.47065 Eigenvalues --- 0.47503 0.47984 0.49036 0.49818 0.50780 Eigenvalues --- 0.51770 0.52326 0.53407 0.55780 0.59544 Eigenvalues --- 0.61073 0.64447 1.26608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 190 189 188 187 186 RFO step: Lambda=-1.06026287D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00726 0.33961 0.01469 0.29067 0.34777 Iteration 1 RMS(Cart)= 0.00012063 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 3.27539 0.00000 -0.00001 0.00000 -0.00001 3.27538 R2 3.24656 0.00000 0.00001 0.00000 0.00001 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54147 0.00000 0.00001 0.00000 0.00001 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84110 0.00000 0.00001 0.00000 0.00001 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54013 0.00000 -0.00001 0.00000 -0.00001 2.54012 R9 2.73570 0.00000 -0.00001 0.00001 0.00000 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00001 0.00001 0.00000 0.00001 2.49731 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60717 -0.00001 -0.00001 0.00000 -0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 -0.00001 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95520 0.00001 0.00002 0.00000 0.00002 2.95522 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90169 0.00000 0.00001 0.00000 0.00002 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 -0.00001 0.00000 0.00000 2.58136 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 -0.00001 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 -0.00001 0.00000 0.00000 2.64503 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00001 0.00001 0.00000 0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00001 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86063 0.00000 -0.00001 0.00000 -0.00001 1.86062 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25551 0.00000 0.00001 0.00000 0.00000 2.25552 A6 1.78837 0.00000 0.00001 0.00000 0.00001 1.78838 A7 1.78572 0.00000 -0.00001 0.00000 -0.00001 1.78572 A8 1.95767 0.00000 -0.00001 0.00000 -0.00001 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92893 0.00000 0.00001 0.00000 0.00001 1.92894 A13 2.14437 0.00000 -0.00001 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 -0.00001 0.00000 -0.00002 1.95449 A16 1.90062 0.00000 0.00001 0.00000 0.00000 1.90063 A17 1.86028 0.00000 0.00001 0.00000 0.00001 1.86029 A18 1.93136 0.00000 -0.00002 0.00000 -0.00002 1.93134 A19 1.91785 0.00000 0.00003 0.00000 0.00003 1.91787 A20 1.89709 0.00000 -0.00001 0.00000 -0.00001 1.89709 A21 1.91351 0.00000 0.00002 0.00000 0.00001 1.91353 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86965 0.00000 -0.00001 0.00000 -0.00001 1.86964 A24 1.91501 0.00000 -0.00001 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92753 0.00000 0.00001 0.00000 0.00001 1.92753 A27 1.94411 0.00000 0.00001 0.00000 0.00001 1.94413 A28 1.92663 0.00000 0.00000 0.00000 -0.00001 1.92663 A29 1.88490 0.00000 -0.00001 0.00001 0.00000 1.88490 A30 1.91483 0.00000 0.00001 0.00000 0.00000 1.91483 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 -0.00001 0.00000 -0.00001 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92530 0.00000 0.00000 0.00000 0.00001 1.92531 A35 1.92878 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89667 0.00000 0.00001 0.00000 0.00001 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98477 0.00000 0.00000 0.00000 0.00001 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15193 0.00000 -0.00001 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 -0.00001 2.10972 A44 2.24729 0.00000 0.00001 0.00000 0.00001 2.24730 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00001 2.08175 A47 2.20845 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11337 0.00000 -0.00001 0.00000 -0.00001 2.11336 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09284 0.00000 0.00001 0.00000 0.00001 2.09285 A59 2.09847 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00001 0.00000 0.00001 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00001 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09926 0.00000 -0.00001 0.00000 -0.00002 2.09924 A67 2.13974 0.00000 0.00001 0.00000 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 -0.00001 0.00000 -0.00001 2.08884 A71 2.10129 0.00000 0.00001 0.00000 0.00001 2.10130 A72 2.06889 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 -0.00001 0.00000 -0.00001 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 -0.00001 0.00000 -0.00001 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00001 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00001 -0.00001 0.00000 3.14149 A85 3.14186 0.00000 0.00003 0.00001 0.00004 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12760 0.00000 0.00001 0.00000 0.00001 3.12761 D3 0.00806 0.00000 0.00001 -0.00001 0.00000 0.00806 D4 -3.11310 0.00000 0.00001 0.00000 0.00000 -3.11310 D5 1.26450 0.00000 -0.00002 0.00000 -0.00002 1.26448 D6 -0.84894 0.00000 -0.00002 0.00000 -0.00002 -0.84896 D7 -2.94997 0.00000 -0.00002 0.00000 -0.00002 -2.94999 D8 0.00506 0.00000 0.00001 0.00000 0.00001 0.00507 D9 3.08667 0.00000 0.00000 0.00001 0.00000 3.08668 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14019 0.00000 0.00004 0.00000 0.00004 -3.14014 D12 -3.08133 0.00000 0.00002 -0.00001 0.00001 -3.08133 D13 0.06775 0.00000 0.00006 -0.00002 0.00005 0.06780 D14 -1.58257 0.00000 -0.00003 -0.00001 -0.00004 -1.58261 D15 2.55896 0.00000 0.00001 -0.00001 -0.00001 2.55895 D16 0.51526 0.00000 0.00000 -0.00001 -0.00001 0.51525 D17 1.48605 0.00000 -0.00005 0.00000 -0.00005 1.48600 D18 -0.65561 0.00000 -0.00001 0.00000 -0.00001 -0.65562 D19 -2.69931 0.00000 -0.00002 0.00000 -0.00002 -2.69932 D20 -0.00260 0.00000 -0.00002 0.00000 -0.00002 -0.00262 D21 3.13200 0.00000 -0.00001 0.00000 -0.00001 3.13199 D22 -0.00088 0.00000 0.00002 0.00000 0.00002 -0.00086 D23 -3.13535 0.00000 0.00001 0.00000 0.00001 -3.13533 D24 0.00413 0.00000 -0.00001 0.00000 -0.00001 0.00412 D25 3.13788 0.00000 -0.00006 0.00001 -0.00005 3.13783 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13581 0.00000 -0.00002 0.00001 -0.00001 -3.13582 D28 0.01515 0.00000 0.00001 -0.00001 0.00000 0.01514 D29 -3.13633 0.00000 0.00003 0.00000 0.00003 -3.13630 D30 0.95280 0.00000 -0.00008 0.00000 -0.00008 0.95272 D31 3.07494 0.00000 -0.00009 0.00001 -0.00008 3.07486 D32 -1.09195 0.00000 -0.00008 0.00000 -0.00007 -1.09202 D33 3.07691 0.00000 -0.00010 0.00000 -0.00010 3.07681 D34 -1.08414 0.00000 -0.00011 0.00000 -0.00010 -1.08424 D35 1.03216 0.00000 -0.00010 0.00000 -0.00010 1.03207 D36 -1.11112 0.00000 -0.00011 0.00000 -0.00010 -1.11122 D37 1.01102 0.00000 -0.00011 0.00001 -0.00010 1.01091 D38 3.12732 0.00000 -0.00010 0.00000 -0.00010 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08944 0.00000 0.00002 0.00000 0.00001 1.08945 D41 -3.13060 0.00000 0.00000 -0.00001 0.00000 -3.13061 D42 3.12830 0.00000 -0.00001 0.00000 -0.00001 3.12829 D43 -1.02311 0.00000 0.00000 0.00000 0.00000 -1.02311 D44 1.04003 0.00000 -0.00001 -0.00001 -0.00002 1.04002 D45 1.02373 0.00000 -0.00001 0.00000 -0.00001 1.02372 D46 -3.12768 0.00000 0.00000 0.00000 0.00000 -3.12768 D47 -1.06454 0.00000 -0.00001 -0.00001 -0.00002 -1.06455 D48 -0.02871 0.00000 -0.00006 -0.00001 -0.00007 -0.02879 D49 -3.13843 0.00000 -0.00006 0.00000 -0.00006 -3.13849 D50 2.04351 0.00000 -0.00005 -0.00001 -0.00006 2.04345 D51 -1.06621 0.00000 -0.00005 0.00000 -0.00005 -1.06626 D52 -2.13098 0.00000 -0.00005 -0.00001 -0.00007 -2.13104 D53 1.04249 0.00000 -0.00005 0.00000 -0.00005 1.04244 D54 1.00708 0.00000 -0.00004 0.00000 -0.00004 1.00704 D55 3.10354 0.00000 -0.00003 0.00000 -0.00003 3.10351 D56 -1.08913 0.00000 -0.00004 0.00000 -0.00004 -1.08917 D57 -1.13150 0.00000 -0.00004 0.00000 -0.00004 -1.13155 D58 0.96496 0.00000 -0.00004 0.00000 -0.00004 0.96492 D59 3.05547 0.00000 -0.00005 0.00000 -0.00005 3.05543 D60 3.08505 0.00000 -0.00004 0.00000 -0.00004 3.08501 D61 -1.10167 0.00000 -0.00004 0.00001 -0.00003 -1.10170 D62 0.98884 0.00000 -0.00004 0.00001 -0.00004 0.98880 D63 2.36972 0.00000 -0.00002 0.00001 -0.00001 2.36971 D64 -0.78749 0.00000 -0.00001 0.00001 0.00000 -0.78749 D65 -1.76454 0.00000 0.00000 0.00001 0.00001 -1.76454 D66 1.36144 0.00000 0.00001 0.00000 0.00002 1.36145 D67 0.30967 0.00000 -0.00001 0.00001 0.00000 0.30968 D68 -2.84753 0.00000 0.00001 0.00000 0.00001 -2.84752 D69 -0.01465 0.00000 -0.00001 0.00001 0.00000 -0.01465 D70 3.13767 0.00000 -0.00004 0.00000 -0.00004 3.13764 D71 3.10446 0.00000 -0.00001 0.00000 0.00000 3.10445 D72 -0.02640 0.00000 -0.00004 -0.00001 -0.00005 -0.02645 D73 2.83201 0.00000 -0.00004 -0.00001 -0.00005 2.83197 D74 -0.30739 0.00000 -0.00001 0.00000 -0.00001 -0.30740 D75 -0.32080 0.00000 0.00000 0.00000 0.00000 -0.32081 D76 2.82298 0.00000 0.00003 0.00001 0.00003 2.82301 D77 3.13254 0.00000 0.00006 0.00001 0.00007 3.13260 D78 -0.02763 0.00000 0.00010 0.00001 0.00010 -0.02753 D79 -0.01123 0.00000 0.00003 0.00000 0.00003 -0.01120 D80 3.11179 0.00000 0.00007 0.00000 0.00007 3.11186 D81 -3.13615 0.00000 -0.00008 -0.00001 -0.00009 -3.13624 D82 -0.00110 0.00000 -0.00006 -0.00002 -0.00008 -0.00118 D83 0.00758 0.00000 -0.00005 0.00000 -0.00005 0.00753 D84 -3.14055 0.00000 -0.00003 -0.00001 -0.00004 -3.14059 D85 0.00726 0.00000 0.00001 0.00000 0.00001 0.00727 D86 3.13918 0.00000 0.00003 0.00000 0.00003 3.13920 D87 -3.11601 0.00000 -0.00003 0.00000 -0.00002 -3.11603 D88 0.01591 0.00000 -0.00001 0.00000 -0.00001 0.01590 D89 3.13796 0.00000 0.00002 0.00001 0.00002 3.13798 D90 0.00043 0.00000 -0.00003 0.00000 -0.00003 0.00040 D91 0.00602 0.00000 0.00000 0.00001 0.00001 0.00603 D92 -3.13151 0.00000 -0.00005 0.00000 -0.00005 -3.13155 D93 -3.14154 0.00000 -0.00004 -0.00001 -0.00005 -3.14159 D94 0.00318 0.00000 0.00000 -0.00001 -0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00001 -0.00401 D96 3.14071 0.00000 0.00004 0.00000 0.00005 3.14075 D97 -0.00005 0.00000 0.00004 0.00000 0.00004 -0.00002 D98 -3.13508 0.00000 0.00001 0.00001 0.00002 -3.13506 D99 3.13841 0.00000 0.00000 0.00000 -0.00001 3.13840 D100 0.00338 0.00000 -0.00003 0.00000 -0.00002 0.00336 D101 -3.10966 0.00000 0.00000 0.00001 0.00001 -3.10965 D102 0.02719 0.00000 0.00001 0.00001 0.00002 0.02721 D103 0.00177 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00001 0.00000 0.00001 3.13863 D105 -0.02213 0.00000 -0.00001 0.00000 -0.00001 -0.02214 D106 3.10873 0.00000 -0.00001 -0.00001 -0.00001 3.10872 D107 -3.13280 0.00000 -0.00001 0.00001 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 -0.00001 -0.00001 3.13916 D110 -0.00044 0.00000 0.00001 -0.00001 0.00000 -0.00044 D111 0.00235 0.00000 -0.00001 -0.00001 -0.00002 0.00233 D112 -3.13726 0.00000 -0.00001 0.00000 -0.00001 -3.13727 D113 -3.14043 0.00000 0.00000 0.00001 0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00001 0.00001 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 0.00069 0.00000 0.00000 0.00000 -0.00001 0.00069 D118 3.14116 0.00000 0.00001 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00001 0.00000 0.00001 0.00011 D121 3.13176 0.00000 0.00001 -0.00001 0.00000 3.13176 D122 0.00071 0.00000 0.00001 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000530 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-1.847691D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927686 6.677271 2 9 0 -2.006959 10.812364 2.835645 3 9 0 2.412105 9.469336 -0.000040 4 8 0 1.072984 8.393434 4.471299 5 7 0 1.117251 11.169760 5.084397 6 7 0 2.151845 10.906628 5.914607 7 7 0 2.699547 12.551001 4.462248 8 7 0 -0.511398 7.358196 6.486243 9 7 0 3.789820 4.281856 11.978554 10 6 0 3.071526 11.759454 5.502997 11 6 0 1.463950 12.145419 4.227257 12 6 0 -0.104873 10.396170 5.145341 13 6 0 -0.064478 9.169038 4.193475 14 6 0 -1.365209 8.319488 4.372196 15 6 0 -1.373810 7.104291 3.433558 16 6 0 -1.499402 7.859333 5.800388 17 6 0 -2.209279 7.235630 8.040549 18 6 0 -0.890961 7.007075 7.765334 19 6 0 2.997868 4.744211 11.268401 20 6 0 0.109669 6.428933 8.681392 21 6 0 -0.108414 6.398383 10.064219 22 6 0 0.832815 5.843545 10.916352 23 6 0 2.017515 5.316137 10.389603 24 6 0 2.251287 5.348906 9.010516 25 6 0 1.300595 5.902576 8.167329 26 6 0 0.062491 9.652373 2.751391 27 6 0 1.188015 9.325410 1.997188 28 6 0 1.313314 9.799607 0.701613 29 6 0 0.353019 10.600200 0.105822 30 6 0 -0.775522 10.932544 0.846862 31 6 0 -0.899211 10.457740 2.141302 32 1 0 4.042640 11.816806 5.974018 33 1 0 0.794399 12.524823 3.468849 34 1 0 0.904588 7.946455 5.320453 35 1 0 -2.219796 8.957099 4.135892 36 1 0 -2.757807 7.021998 8.945758 37 1 0 -1.011597 6.825476 10.485844 38 1 0 0.658222 5.825371 11.985904 39 1 0 3.170008 4.940427 8.605407 40 1 0 1.475414 5.924247 7.098175 41 1 0 1.961304 8.705368 2.430206 42 1 0 0.485532 10.953712 -0.909416 43 1 0 -1.558831 11.555825 0.432527 44 1 0 -0.946216 11.045184 4.900756 45 1 0 -0.210234 10.061480 6.177651 46 1 0 -0.494650 6.482348 3.614672 47 1 0 -2.270430 6.502957 3.599968 48 1 0 -1.365094 7.426708 2.389988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904240 0.000000 3 F 8.727967 5.419683 0.000000 4 O 4.649168 4.244129 4.789956 0.000000 5 N 5.471906 3.865916 5.515396 2.843560 0.000000 6 N 5.993689 5.175378 6.092338 3.092446 1.352358 7 N 7.660645 5.274456 5.430589 4.464432 2.190560 8 N 2.553182 5.243553 7.421296 2.764414 4.375579 9 N 9.348859 12.642901 13.126109 8.980265 10.105208 10 C 7.269031 5.814013 5.996907 4.048292 2.083784 11 C 6.607230 3.969990 5.092196 3.780185 1.344172 12 C 4.096463 3.020901 5.802512 2.419221 1.447668 13 C 4.035585 2.884000 4.879468 1.404480 2.488597 14 C 2.848913 2.997876 5.891239 2.441326 3.846282 15 C 3.717681 3.808961 5.631712 2.953911 5.045660 16 C 1.733256 4.215175 7.178924 2.944301 4.280005 17 C 1.718008 6.318622 9.539272 4.985310 5.939867 18 C 2.539609 6.326730 8.790564 4.077958 5.343059 19 C 8.191610 11.531789 12.233057 7.951265 9.114072 20 C 3.986074 7.607058 9.482221 4.744694 6.035647 21 C 4.704309 8.679861 10.820031 6.054476 7.004778 22 C 6.078623 9.902086 11.610690 6.935296 7.903238 23 C 6.760621 10.171881 11.195956 6.737078 7.951137 24 C 6.292519 9.279604 9.909284 5.591247 7.112157 25 C 4.975497 7.966981 8.981266 4.462827 6.105842 26 C 5.265225 2.373879 3.622783 2.358836 2.976222 27 C 6.429384 3.622416 2.346919 2.646325 3.596873 28 C 7.599749 4.074799 1.344893 4.030584 4.596145 29 C 7.843568 3.614754 2.351573 4.944244 5.068990 30 C 6.923849 2.342251 3.608211 4.795894 4.647103 31 C 5.599981 1.354613 4.065354 3.685078 3.637981 32 H 8.069625 6.888826 6.622585 4.774568 3.125378 33 H 6.765455 3.343810 4.897567 4.260386 2.133172 34 H 4.126964 4.781716 5.735802 0.974275 3.238926 35 H 2.848862 2.275511 6.230796 3.357471 4.114780 36 H 2.453890 7.229393 10.618133 6.047858 6.865138 37 H 4.432349 8.683983 11.343081 6.555816 7.251236 38 H 6.777323 10.756418 12.649800 7.952124 8.740939 39 H 7.114987 9.724751 9.753930 5.780278 7.444186 40 H 4.914966 7.361370 7.989349 3.627577 5.630185 41 H 6.571653 4.511199 2.587076 2.247771 3.718922 42 H 8.877739 4.500886 2.596541 5.987672 6.030883 43 H 7.363207 2.555099 4.506538 5.765313 5.380553 44 H 4.130832 2.333251 6.146496 3.360562 2.075365 45 H 3.542035 3.867951 6.737296 2.709366 2.045900 46 H 4.208306 4.652204 5.517016 2.616015 5.170121 47 H 3.467222 4.384586 6.609508 3.938468 5.954743 48 H 4.613196 3.474661 4.914447 3.348229 5.237587 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473366 6.432102 0.000000 9 N 9.129185 11.227747 7.624291 0.000000 10 C 1.320056 1.359438 5.759791 9.917825 0.000000 11 C 2.203395 1.321520 5.650002 11.283966 2.088249 12 C 2.438261 3.602039 3.345529 9.962242 3.475050 13 C 3.300546 4.376042 2.955617 9.967327 4.273128 14 C 4.630550 5.868223 2.474322 10.036607 5.726840 15 C 5.748357 6.878741 3.182311 10.375266 6.761222 16 C 4.757169 6.436888 1.302954 8.885040 6.016043 17 C 6.084017 8.071801 2.305145 7.760274 7.402099 18 C 5.281134 7.384933 1.379648 6.862052 6.588215 19 C 8.206964 10.361404 6.482045 1.159860 9.080691 20 C 5.645825 7.873268 2.463317 5.387460 6.876718 21 C 6.530875 8.781881 3.726332 4.831210 7.723850 22 C 7.238240 9.493688 4.871031 3.508706 8.325517 23 C 7.162208 9.377737 5.079529 2.595297 8.155133 24 C 6.362610 8.529821 4.247544 3.509263 7.353272 25 C 5.553370 7.738620 2.868483 4.832019 6.673671 26 C 3.993055 4.275878 4.420602 11.308226 4.589708 27 C 4.333058 4.331938 5.187441 11.481920 4.665071 28 C 5.394806 4.861500 6.538501 12.796407 5.475910 29 C 6.088650 5.318859 7.208854 13.881456 6.153345 30 C 5.852537 5.269395 6.681942 13.747311 6.096159 31 C 4.873221 4.766507 5.351270 12.525976 5.363041 32 H 2.099299 2.151369 6.393812 9.638145 1.080838 33 H 3.231555 2.148747 6.124035 12.220234 3.147833 34 H 3.266694 5.015997 1.926170 8.129216 4.389522 35 H 5.106441 6.101030 3.316514 10.930724 6.141682 36 H 6.955783 8.969640 3.347925 7.718656 8.263003 37 H 6.896331 9.101534 4.065809 5.634872 8.114481 38 H 8.056721 10.295946 5.827850 3.491332 9.114026 39 H 6.623641 8.678014 4.887659 3.492278 7.492248 40 H 5.165511 7.236053 2.525488 5.645531 6.256341 41 H 4.125881 4.411699 4.937667 10.680911 4.472368 42 H 7.024678 6.025609 8.283561 14.883943 6.961008 43 H 6.651599 5.946663 7.440744 14.657060 6.869595 44 H 3.262679 3.968798 4.036919 10.875103 4.124940 45 H 2.522477 4.196087 2.737458 9.113449 3.756092 46 H 5.645165 6.910125 3.002217 9.651599 6.643135 47 H 6.656304 7.875470 3.486575 10.576418 7.732320 48 H 6.074672 6.861045 4.184829 11.331541 6.938812 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346054 1.553555 0.000000 14 C 4.760556 2.549276 1.563835 0.000000 15 C 5.839161 3.921334 2.560273 1.535519 0.000000 16 C 5.443044 2.968053 2.521211 1.506480 2.487518 17 C 7.220792 4.774910 4.810221 3.917144 4.683975 18 C 6.668296 4.355257 4.256212 3.668886 4.359688 19 C 10.329980 8.891767 8.888849 8.909360 9.277193 20 C 7.372354 5.318708 5.261169 4.931392 5.495141 21 C 8.340916 6.338586 6.491848 6.137532 6.787134 22 C 9.211728 7.410143 7.553881 7.334002 7.902586 23 C 9.215206 7.603522 7.587591 7.528089 7.942615 24 C 8.348176 6.779819 6.569631 6.589189 6.879328 25 C 7.384033 5.594653 5.322097 5.229819 5.568226 26 C 3.218314 2.512417 1.526218 2.538094 3.003504 27 C 3.605801 3.567766 2.533153 3.629255 3.682319 28 C 4.237415 4.702537 3.806445 4.778956 4.684964 29 C 4.539614 5.064390 4.351027 5.133800 5.126124 30 C 4.232419 4.383422 3.849072 4.427615 4.658805 31 C 3.575472 3.107896 2.562996 3.125086 3.625022 32 H 3.131900 4.461701 5.200906 6.636407 7.615750 33 H 1.080476 2.854904 3.538933 4.812980 5.838196 34 H 4.374844 2.655330 1.924546 2.488036 3.075826 35 H 4.872752 2.750057 2.166479 1.092110 2.154498 36 H 8.144748 5.732911 5.869242 4.953814 5.683886 37 H 8.579046 6.487910 6.781093 6.303476 7.067083 38 H 10.039363 8.262435 8.510251 8.263380 8.882984 39 H 8.601787 7.243068 6.914347 7.064441 7.216412 40 H 6.851662 5.129226 4.619222 4.608393 4.789571 41 H 3.912889 3.807867 2.725416 3.871165 3.833163 42 H 5.363103 6.108970 5.433882 6.185451 6.093982 43 H 4.887208 5.066498 4.698358 5.102191 5.371831 44 H 2.733682 1.090366 2.190350 2.807908 4.226835 45 H 3.309037 1.090313 2.180517 2.761914 4.198680 46 H 6.023433 4.220530 2.781791 2.169517 1.092034 47 H 6.795326 4.715391 3.510906 2.171531 1.092347 48 H 5.800455 4.242385 2.824868 2.173984 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734895 6.613666 5.702195 0.000000 20 C 3.596573 2.537511 1.474677 4.227600 0.000000 21 C 4.716935 3.034775 2.503549 3.719587 1.400251 22 C 5.972916 4.411630 3.775463 2.453554 2.420881 23 C 6.316442 5.202720 4.266766 1.435437 2.792163 24 C 5.538487 4.939354 3.764801 2.453790 2.421014 25 C 4.155874 3.756637 2.486853 3.720107 1.399863 26 C 3.866638 6.243139 5.748591 10.258946 6.749645 27 C 4.882204 7.240926 6.555023 10.498493 7.364169 28 C 6.137877 8.534789 7.909059 11.834347 8.745688 29 C 6.585735 8.991419 8.551384 12.879869 9.539344 30 C 5.874185 8.214133 7.955369 12.694189 9.079975 31 C 4.527787 6.848313 6.598249 11.451445 7.747380 32 H 6.812192 8.021485 7.119181 8.896272 7.199118 33 H 5.697753 7.609079 7.193452 11.235044 8.049803 34 H 2.452977 4.195279 3.175512 7.072077 3.772357 35 H 2.120048 4.267308 4.329116 9.790053 5.699088 36 H 3.489708 1.079779 2.208786 6.611414 2.940075 37 H 4.822895 2.753568 2.729232 4.584743 2.161142 38 H 6.859516 5.077127 4.648613 2.675381 3.403675 39 H 6.179930 5.875691 4.633382 2.675757 3.403982 40 H 3.778669 4.023029 2.686513 4.593598 2.150940 41 H 4.904119 7.143517 6.283566 9.740581 6.905652 42 H 7.650923 10.059226 9.629225 13.898524 10.611244 43 H 6.517784 8.773207 8.654896 13.585940 9.854576 44 H 3.356336 5.095717 4.951281 9.788001 6.059527 45 H 2.579483 3.930903 3.509062 8.030007 4.423399 46 H 2.771817 4.805807 4.202428 8.590598 5.102911 47 H 2.697422 4.501034 4.416712 9.468528 5.611703 48 H 3.440354 5.716468 5.412508 10.249754 6.538520 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399692 0.000000 24 C 2.789243 2.426714 1.399144 0.000000 25 C 2.414399 2.789163 2.407569 1.386121 0.000000 26 C 8.005943 9.042520 8.998186 7.904891 6.702706 27 C 8.679009 9.581286 9.337824 8.132029 7.056848 28 C 10.062207 10.964588 10.698343 9.472402 8.421634 29 C 10.818404 11.820471 11.681096 10.510618 9.378351 30 C 10.293849 11.396460 11.419676 10.343299 9.121408 31 C 8.937357 10.064404 10.147800 9.122057 7.867761 32 H 7.957406 8.391037 8.115246 7.366342 6.878048 33 H 9.046946 10.005311 10.067670 9.182939 8.135484 34 H 5.091759 5.978417 5.818372 4.709291 3.526892 35 H 6.793381 8.061470 8.385720 7.534693 6.162446 36 H 2.942641 4.261991 5.272414 5.281521 4.281318 37 H 1.084397 2.133397 3.385688 3.873405 3.401983 38 H 2.146846 1.083861 2.157585 3.408491 3.872999 39 H 3.873218 3.408601 2.157024 1.083982 2.147638 40 H 3.395693 3.872715 3.390747 2.142439 1.083569 41 H 8.239178 9.026527 8.651129 7.392591 6.419249 42 H 11.896405 12.887328 12.719947 11.529822 10.419482 43 H 11.021452 12.176235 12.282805 11.252765 9.998135 44 H 6.996858 8.149196 8.469540 7.717625 6.493464 45 H 5.341728 6.429170 6.724707 6.024331 4.851588 46 H 6.461647 7.448809 7.319201 6.159545 4.928055 47 H 6.817022 7.974611 8.117521 7.145053 5.828675 48 H 7.844139 8.946290 8.938143 7.824760 6.542671 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405790 1.385307 0.000000 29 C 2.825211 2.428904 1.384949 0.000000 30 C 2.443018 2.785966 2.380731 1.390395 0.000000 31 C 1.394882 2.378960 2.720498 2.394067 1.384310 32 H 5.559827 5.492824 6.270291 7.037695 7.091145 33 H 3.049820 3.543581 3.918375 3.899864 3.445986 34 H 3.196774 3.609147 4.993487 5.876987 5.634937 35 H 2.758457 4.040158 4.998695 5.055752 4.099516 36 H 7.296790 8.316119 9.604950 10.031213 9.209449 37 H 8.304624 9.118401 10.487223 11.129042 10.480158 38 H 10.013845 10.597425 11.981608 12.807361 12.337630 39 H 8.131950 8.174652 9.461971 10.592988 10.567294 40 H 5.898289 6.137636 7.480688 8.486301 8.320377 41 H 2.146035 1.081634 2.145992 3.402900 3.867494 42 H 3.908191 3.404879 2.147696 1.083161 2.162225 43 H 3.410123 3.868860 3.377266 2.162204 1.083386 44 H 2.752668 3.992903 4.928462 4.987727 4.059049 45 H 3.461359 4.469135 5.690058 6.121649 5.430987 46 H 3.332375 3.678399 4.770624 5.476064 5.248230 47 H 4.010165 4.742993 5.666708 5.989903 5.425457 48 H 2.668744 3.205889 3.956656 4.270875 3.875528 31 32 33 34 35 31 C 0.000000 32 H 6.399896 0.000000 33 H 2.983878 4.162718 0.000000 34 H 4.434777 5.025349 4.939841 0.000000 35 H 2.823873 7.125639 4.717941 3.490897 0.000000 36 H 7.845975 8.835582 8.537902 5.235513 5.212378 37 H 9.101503 8.415180 9.218589 5.622243 6.806281 38 H 10.990935 9.137525 10.837040 6.999138 8.928236 39 H 9.422523 7.414195 9.463129 4.995924 8.072187 40 H 7.124745 6.525077 7.563292 2.752356 5.623868 41 H 3.367019 5.154766 4.126582 3.169562 4.522646 42 H 3.386795 7.796128 4.661866 6.930402 6.063035 43 H 2.135603 7.883698 3.961805 6.556508 4.572216 44 H 2.821682 5.161005 2.696188 3.633695 2.562639 45 H 4.113858 4.605385 3.796702 2.539871 3.070305 46 H 4.258900 7.389855 6.180163 2.647861 3.061403 47 H 4.432635 8.586498 6.758197 3.889022 2.512486 48 H 3.076693 7.833378 5.640755 3.742890 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726909 2.457374 0.000000 39 H 6.291881 4.957345 4.303482 0.000000 40 H 4.747503 4.298109 4.956559 2.472104 0.000000 41 H 8.219255 8.790076 10.064978 7.332724 5.455332 42 H 11.095138 12.212112 13.878725 11.571425 9.507729 43 H 9.719476 11.124066 13.085639 11.529153 9.238624 44 H 5.985810 7.000244 8.945390 8.242317 6.075930 45 H 4.836424 5.447424 7.241177 6.598880 4.561301 46 H 5.816664 6.899129 8.475745 6.380805 4.040720 47 H 5.392996 7.007422 8.908426 7.556075 5.157878 48 H 6.714280 8.125843 9.936785 8.085801 5.700255 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950472 2.518486 0.000000 44 H 4.475715 5.984678 4.538845 0.000000 45 H 4.538497 7.176816 6.087546 1.771949 0.000000 46 H 3.518023 6.435933 6.082656 4.762079 4.411342 47 H 4.911876 6.909348 6.005874 4.906874 4.853034 48 H 3.563918 5.172102 4.573706 4.424113 4.756271 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319092 0.0729731 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 3126.4751994974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4327432468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000141 -0.000014 0.000027 Rot= 1.000000 0.000001 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3671 3510. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2266 859. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000089 0.000002266 0.000001382 2 9 0.000000158 0.000002059 0.000001428 3 9 -0.000002074 -0.000000422 -0.000000710 4 8 -0.000001873 -0.000000235 -0.000000269 5 7 -0.000000653 -0.000001434 0.000000734 6 7 0.000002664 -0.000000831 -0.000000984 7 7 0.000002084 -0.000001306 -0.000000662 8 7 0.000000267 -0.000000783 0.000000312 9 7 0.000000138 -0.000002915 -0.000002491 10 6 0.000001914 -0.000002122 0.000000655 11 6 0.000002706 -0.000000336 -0.000000177 12 6 0.000002316 -0.000000117 -0.000001478 13 6 0.000000365 0.000000814 0.000000405 14 6 0.000000023 -0.000000528 0.000001361 15 6 -0.000000835 0.000001992 0.000000722 16 6 -0.000001289 0.000001522 0.000000648 17 6 0.000001256 0.000000340 -0.000000246 18 6 -0.000001686 0.000001402 0.000002253 19 6 -0.000001672 -0.000001938 -0.000001010 20 6 0.000000232 0.000000082 0.000000325 21 6 0.000000597 0.000000113 -0.000000687 22 6 0.000001805 -0.000001802 -0.000000686 23 6 0.000000525 -0.000002319 -0.000000880 24 6 -0.000001135 -0.000001520 -0.000001492 25 6 -0.000000270 -0.000001877 -0.000000889 26 6 -0.000000162 0.000000365 0.000002039 27 6 0.000000402 -0.000000265 -0.000001442 28 6 -0.000001290 0.000000332 -0.000000822 29 6 -0.000000601 0.000000300 0.000000802 30 6 0.000000363 0.000001426 -0.000000449 31 6 -0.000000520 0.000001593 0.000001377 32 1 0.000002140 -0.000002498 -0.000001279 33 1 0.000001283 0.000000221 0.000000217 34 1 -0.000000645 0.000000130 -0.000001145 35 1 -0.000000295 0.000002225 0.000000631 36 1 0.000001040 0.000001332 0.000001097 37 1 0.000000498 0.000000407 -0.000000012 38 1 0.000000818 -0.000001251 -0.000000480 39 1 -0.000001116 -0.000002166 -0.000001651 40 1 -0.000001048 -0.000000358 -0.000000817 41 1 -0.000000916 -0.000000511 -0.000000450 42 1 -0.000000922 0.000000846 0.000000521 43 1 -0.000000262 0.000001912 0.000001177 44 1 0.000000707 0.000001119 0.000000659 45 1 0.000001374 0.000000164 0.000001182 46 1 -0.000002455 0.000000945 -0.000000073 47 1 -0.000002183 0.000002037 0.000001079 48 1 -0.000001861 0.000001596 0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002915 RMS 0.000001261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001799 RMS 0.000000403 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 DE= -1.59D-09 DEPred=-1.85D-09 R= 8.58D-01 Trust test= 8.58D-01 RLast= 4.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00166 0.00221 0.00321 0.00372 0.00526 Eigenvalues --- 0.00634 0.00890 0.00990 0.01127 0.01314 Eigenvalues --- 0.01570 0.01598 0.01783 0.01837 0.01897 Eigenvalues --- 0.01952 0.01985 0.02072 0.02117 0.02125 Eigenvalues --- 0.02196 0.02228 0.02258 0.02269 0.02340 Eigenvalues --- 0.02431 0.02558 0.02642 0.02689 0.02756 Eigenvalues --- 0.02864 0.03215 0.03554 0.04149 0.04575 Eigenvalues --- 0.04668 0.04957 0.05099 0.05406 0.05541 Eigenvalues --- 0.05623 0.05650 0.06150 0.06758 0.06877 Eigenvalues --- 0.08018 0.08305 0.08578 0.08811 0.11223 Eigenvalues --- 0.11792 0.12571 0.13232 0.13593 0.13924 Eigenvalues --- 0.14374 0.14526 0.14729 0.15040 0.15489 Eigenvalues --- 0.15640 0.15660 0.15881 0.16058 0.16415 Eigenvalues --- 0.16976 0.17417 0.18822 0.19118 0.19696 Eigenvalues --- 0.20561 0.21139 0.21622 0.22126 0.22162 Eigenvalues --- 0.22477 0.22664 0.23164 0.23213 0.23835 Eigenvalues --- 0.24221 0.24506 0.25115 0.25567 0.26711 Eigenvalues --- 0.27850 0.28463 0.28859 0.29193 0.29954 Eigenvalues --- 0.31154 0.32823 0.33441 0.33920 0.34135 Eigenvalues --- 0.34377 0.34652 0.34793 0.35056 0.35156 Eigenvalues --- 0.35181 0.35393 0.35459 0.35555 0.35608 Eigenvalues --- 0.35730 0.35999 0.36202 0.36333 0.36369 Eigenvalues --- 0.36940 0.37399 0.37796 0.39308 0.40029 Eigenvalues --- 0.41177 0.41629 0.42607 0.43067 0.44296 Eigenvalues --- 0.44745 0.45773 0.46158 0.46548 0.47218 Eigenvalues --- 0.47351 0.48304 0.49047 0.50069 0.50726 Eigenvalues --- 0.51135 0.51983 0.52685 0.54602 0.60041 Eigenvalues --- 0.61048 0.64763 1.26053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 191 190 189 188 187 RFO step: Lambda=-8.42968866D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.13968 0.01013 0.44824 0.01569 0.38625 Iteration 1 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73570 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92753 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10972 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24730 0.00000 -0.00001 0.00000 -0.00001 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00001 0.00000 0.00001 3.14150 A85 3.14189 0.00000 -0.00001 0.00000 -0.00001 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 -0.00001 0.00000 3.12761 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 -0.00001 -0.00001 1.26447 D6 -0.84896 0.00000 0.00000 0.00000 0.00000 -0.84896 D7 -2.94999 0.00000 0.00000 0.00000 -0.00001 -2.94999 D8 0.00507 0.00000 0.00000 0.00000 0.00001 0.00508 D9 3.08668 0.00000 -0.00001 0.00000 -0.00001 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08133 0.00000 0.00001 0.00000 0.00001 -3.08132 D13 0.06780 0.00000 0.00001 0.00000 0.00002 0.06781 D14 -1.58261 0.00000 0.00001 0.00001 0.00002 -1.58259 D15 2.55895 0.00000 0.00001 0.00001 0.00002 2.55897 D16 0.51525 0.00000 0.00001 0.00001 0.00002 0.51527 D17 1.48600 0.00000 0.00000 0.00000 0.00000 1.48600 D18 -0.65562 0.00000 0.00000 0.00000 0.00000 -0.65562 D19 -2.69932 0.00000 0.00000 0.00000 0.00000 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 -0.00001 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 -0.00001 0.00000 0.00000 3.13783 D26 -0.00852 0.00000 0.00000 0.00000 -0.00001 -0.00853 D27 -3.13582 0.00000 -0.00001 0.00000 -0.00001 -3.13583 D28 0.01514 0.00000 0.00001 0.00000 0.00001 0.01516 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95272 0.00000 0.00000 0.00000 0.00000 0.95272 D31 3.07486 0.00000 -0.00001 0.00000 -0.00001 3.07485 D32 -1.09202 0.00000 0.00000 0.00000 -0.00001 -1.09203 D33 3.07681 0.00000 0.00000 0.00000 0.00000 3.07681 D34 -1.08424 0.00000 0.00000 -0.00001 -0.00001 -1.08425 D35 1.03207 0.00000 0.00000 -0.00001 0.00000 1.03206 D36 -1.11122 0.00000 0.00000 0.00000 0.00000 -1.11123 D37 1.01091 0.00000 0.00000 0.00000 -0.00001 1.01090 D38 3.12722 0.00000 0.00000 0.00000 0.00000 3.12721 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08945 0.00000 0.00000 0.00000 0.00001 1.08946 D41 -3.13061 0.00000 0.00001 0.00000 0.00001 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02311 0.00000 0.00000 0.00001 0.00001 -1.02310 D44 1.04002 0.00000 0.00000 0.00001 0.00001 1.04003 D45 1.02372 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12768 0.00000 0.00000 0.00000 0.00001 -3.12767 D47 -1.06455 0.00000 0.00000 0.00000 0.00001 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00001 -0.02878 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00001 0.00001 0.00001 2.04346 D51 -1.06626 0.00000 0.00000 0.00000 0.00001 -1.06625 D52 -2.13104 0.00000 0.00000 0.00001 0.00001 -2.13103 D53 1.04244 0.00000 0.00000 0.00000 0.00001 1.04244 D54 1.00704 0.00000 0.00000 0.00001 0.00001 1.00706 D55 3.10351 0.00000 0.00000 0.00001 0.00001 3.10352 D56 -1.08917 0.00000 0.00000 0.00001 0.00001 -1.08916 D57 -1.13155 0.00000 0.00000 0.00001 0.00001 -1.13153 D58 0.96492 0.00000 0.00000 0.00001 0.00001 0.96493 D59 3.05543 0.00000 0.00000 0.00001 0.00001 3.05544 D60 3.08501 0.00000 0.00000 0.00001 0.00001 3.08502 D61 -1.10170 0.00000 0.00000 0.00001 0.00001 -1.10170 D62 0.98880 0.00000 0.00000 0.00001 0.00001 0.98881 D63 2.36971 0.00000 -0.00001 0.00000 -0.00001 2.36970 D64 -0.78749 0.00000 -0.00001 0.00000 -0.00001 -0.78750 D65 -1.76454 0.00000 -0.00001 0.00000 -0.00001 -1.76455 D66 1.36145 0.00000 -0.00001 0.00000 -0.00001 1.36145 D67 0.30968 0.00000 -0.00001 0.00000 -0.00001 0.30967 D68 -2.84752 0.00000 0.00000 0.00000 -0.00001 -2.84753 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13764 0.00000 0.00000 -0.00001 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02645 0.00000 0.00001 0.00000 0.00001 -0.02644 D73 2.83197 0.00000 0.00001 0.00001 0.00002 2.83198 D74 -0.30740 0.00000 0.00000 0.00001 0.00001 -0.30739 D75 -0.32081 0.00000 0.00000 0.00001 0.00001 -0.32080 D76 2.82301 0.00000 -0.00001 0.00001 0.00000 2.82301 D77 3.13260 0.00000 -0.00001 0.00000 -0.00001 3.13259 D78 -0.02753 0.00000 -0.00001 0.00000 -0.00001 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00001 0.00000 0.00001 -3.13623 D82 -0.00118 0.00000 0.00001 0.00000 0.00002 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14059 0.00000 0.00001 0.00000 0.00001 -3.14058 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00000 0.00000 0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 -0.00001 0.00000 -0.00001 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 -0.00001 0.00000 -0.00001 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00001 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00001 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 -0.00001 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13506 0.00000 -0.00001 0.00000 -0.00001 -3.13507 D99 3.13840 0.00000 0.00001 0.00000 0.00000 3.13840 D100 0.00336 0.00000 0.00000 0.00000 -0.00001 0.00335 D101 -3.10965 0.00000 -0.00001 0.00000 -0.00001 -3.10966 D102 0.02721 0.00000 -0.00001 0.00000 -0.00001 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00001 0.00000 0.00000 3.10872 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 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00233 0.00000 0.00000 0.00000 0.00001 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 -0.00001 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14023 0.00000 0.00000 0.00000 -0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? 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=-1.126889D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927693 6.677273 2 9 0 -2.006954 10.812374 2.835653 3 9 0 2.412088 9.469331 -0.000061 4 8 0 1.072981 8.393428 4.471290 5 7 0 1.117244 11.169751 5.084406 6 7 0 2.151838 10.906604 5.914611 7 7 0 2.699550 12.550985 4.462267 8 7 0 -0.511398 7.358191 6.486240 9 7 0 3.789819 4.281864 11.978552 10 6 0 3.071523 11.759429 5.503012 11 6 0 1.463951 12.145413 4.227272 12 6 0 -0.104879 10.396161 5.145338 13 6 0 -0.064478 9.169033 4.193469 14 6 0 -1.365207 8.319479 4.372191 15 6 0 -1.373800 7.104283 3.433556 16 6 0 -1.499403 7.859330 5.800385 17 6 0 -2.209275 7.235637 8.040550 18 6 0 -0.890958 7.007085 7.765337 19 6 0 2.997861 4.744215 11.268405 20 6 0 0.109675 6.428948 8.681393 21 6 0 -0.108412 6.398393 10.064218 22 6 0 0.832813 5.843547 10.916351 23 6 0 2.017513 5.316141 10.389603 24 6 0 2.251290 5.348919 9.010517 25 6 0 1.300601 5.902593 8.167330 26 6 0 0.062493 9.652374 2.751388 27 6 0 1.188012 9.325407 1.997177 28 6 0 1.313306 9.799608 0.701603 29 6 0 0.353014 10.600209 0.105820 30 6 0 -0.775522 10.932556 0.846865 31 6 0 -0.899209 10.457747 2.141305 32 1 0 4.042638 11.816770 5.974030 33 1 0 0.794401 12.524829 3.468869 34 1 0 0.904586 7.946450 5.320444 35 1 0 -2.219794 8.957087 4.135879 36 1 0 -2.757796 7.022010 8.945763 37 1 0 -1.011598 6.825486 10.485839 38 1 0 0.658216 5.825364 11.985903 39 1 0 3.170012 4.940443 8.605408 40 1 0 1.475424 5.924279 7.098177 41 1 0 1.961302 8.705362 2.430191 42 1 0 0.485524 10.953726 -0.909416 43 1 0 -1.558831 11.555842 0.432536 44 1 0 -0.946222 11.045173 4.900749 45 1 0 -0.210245 10.061468 6.177648 46 1 0 -0.494647 6.482334 3.614678 47 1 0 -2.270426 6.502954 3.599959 48 1 0 -1.365073 7.426699 2.389985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904238 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649167 4.244126 4.789963 0.000000 5 N 5.471887 3.865905 5.515419 2.843561 0.000000 6 N 5.993665 5.175366 6.092358 3.092437 1.352358 7 N 7.660627 5.274450 5.430616 4.464425 2.190561 8 N 2.553182 5.243554 7.421305 2.764416 4.375569 9 N 9.348854 12.642893 13.126124 8.980265 10.105191 10 C 7.269007 5.814004 5.996933 4.048282 2.083785 11 C 6.607215 3.969985 5.092222 3.780184 1.344173 12 C 4.096449 3.020889 5.802522 2.419221 1.447667 13 C 4.035584 2.883999 4.879472 1.404478 2.488595 14 C 2.848916 2.997886 5.891240 2.441322 3.846280 15 C 3.717691 3.808978 5.631707 2.953900 5.045656 16 C 1.733256 4.215177 7.178930 2.944302 4.279994 17 C 1.718008 6.318619 9.539277 4.985309 5.939846 18 C 2.539608 6.326725 8.790572 4.077959 5.343038 19 C 8.191604 11.531784 12.233077 7.951270 9.114059 20 C 3.986073 7.607051 9.482230 4.744693 6.035621 21 C 4.704306 8.679853 10.820041 6.054478 7.004757 22 C 6.078620 9.902081 11.610705 6.935300 7.903223 23 C 6.760618 10.171877 11.195972 6.737082 7.951122 24 C 6.292516 9.279598 9.909296 5.591246 7.112137 25 C 4.975495 7.966973 8.981275 4.462822 6.105816 26 C 5.265225 2.373880 3.622785 2.358833 2.976223 27 C 6.429388 3.622419 2.346920 2.646328 3.596887 28 C 7.599751 4.074800 1.344892 4.030588 4.596161 29 C 7.843568 3.614754 2.351570 4.944245 5.068999 30 C 6.923849 2.342252 3.608209 4.795893 4.647105 31 C 5.599980 1.354614 4.065354 3.685075 3.637977 32 H 8.069599 6.888816 6.622607 4.774554 3.125379 33 H 6.765445 3.343808 4.897597 4.260391 2.133173 34 H 4.126964 4.781712 5.735808 0.974273 3.238920 35 H 2.848868 2.275517 6.230788 3.357466 4.114779 36 H 2.453893 7.229390 10.618138 6.047856 6.865113 37 H 4.432340 8.683972 11.343088 6.555816 7.251213 38 H 6.777320 10.756416 12.649817 7.952131 8.740929 39 H 7.114985 9.724744 9.753942 5.780276 7.444165 40 H 4.914962 7.361355 7.989350 3.627561 5.630146 41 H 6.571660 4.511203 2.587079 2.247777 3.718939 42 H 8.877739 4.500885 2.596537 5.987673 6.030890 43 H 7.363205 2.555098 4.506535 5.765312 5.380552 44 H 4.130818 2.333231 6.146500 3.360561 2.075366 45 H 3.542013 3.867939 6.737309 2.709370 2.045897 46 H 4.208311 4.652225 5.517028 2.616013 5.170123 47 H 3.467237 4.384596 6.609498 3.938462 5.954737 48 H 4.613209 3.474684 4.914429 3.348209 5.237580 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473345 6.432089 0.000000 9 N 9.129159 11.227716 7.624287 0.000000 10 C 1.320055 1.359440 5.759770 9.917789 0.000000 11 C 2.203395 1.321520 5.649994 11.283945 2.088249 12 C 2.438259 3.602038 3.345525 9.962234 3.475048 13 C 3.300536 4.376037 2.955619 9.967324 4.273120 14 C 4.630539 5.868221 2.474321 10.036601 5.726831 15 C 5.748340 6.878735 3.182309 10.375258 6.761208 16 C 4.757151 6.436877 1.302955 8.885037 6.016026 17 C 6.083989 8.071778 2.305144 7.760268 7.402069 18 C 5.281102 7.384907 1.379649 6.862047 6.588182 19 C 8.206942 10.361378 6.482042 1.159860 9.080661 20 C 5.645788 7.873235 2.463315 5.387456 6.876677 21 C 6.530845 8.781851 3.726330 4.831209 7.723814 22 C 7.238216 9.493663 4.871030 3.508704 8.325486 23 C 7.162183 9.377711 5.079527 2.595296 8.155101 24 C 6.362577 8.529787 4.247540 3.509261 7.353231 25 C 5.553330 7.738583 2.868479 4.832016 6.673626 26 C 3.993049 4.275877 4.420605 11.308223 4.589703 27 C 4.333063 4.331948 5.187449 11.481924 4.665078 28 C 5.394816 4.861517 6.538508 12.796414 5.475925 29 C 6.088654 5.318872 7.208859 13.881458 6.153354 30 C 5.852535 5.269400 6.681946 13.747309 6.096161 31 C 4.873213 4.766505 5.351271 12.525971 5.363037 32 H 2.099299 2.151369 6.393788 9.638102 1.080838 33 H 3.231555 2.148748 6.124033 12.220217 3.147835 34 H 3.266678 5.015985 1.926172 8.129217 4.389505 35 H 5.106434 6.101031 3.316517 10.930722 6.141678 36 H 6.955751 8.969612 3.347922 7.718645 8.262968 37 H 6.896302 9.101505 4.065805 5.634874 8.114447 38 H 8.056705 10.295928 5.827851 3.491330 9.114003 39 H 6.623605 8.677979 4.887654 3.492275 7.492205 40 H 5.165456 7.236004 2.525477 5.645530 6.256282 41 H 4.125889 4.411707 4.937676 10.680919 4.472376 42 H 7.024683 6.025622 8.283565 14.883946 6.961018 43 H 6.651595 5.946667 7.440747 14.657056 6.869596 44 H 3.262683 3.968802 4.036916 10.875097 4.124944 45 H 2.522475 4.196086 2.737449 9.113442 3.756090 46 H 5.645152 6.910125 3.002211 9.651586 6.643125 47 H 6.656288 7.875463 3.486579 10.576419 7.732306 48 H 6.074652 6.861037 4.184825 11.331528 6.938795 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346054 1.553554 0.000000 14 C 4.760558 2.549273 1.563836 0.000000 15 C 5.839162 3.921329 2.560271 1.535517 0.000000 16 C 5.443037 2.968045 2.521212 1.506480 2.487520 17 C 7.220774 4.774898 4.810219 3.917145 4.683980 18 C 6.668276 4.355244 4.256210 3.668886 4.359691 19 C 10.329964 8.891762 8.888850 8.909357 9.277187 20 C 7.372329 5.318694 5.261165 4.931390 5.495141 21 C 8.340893 6.338576 6.491846 6.137530 6.787133 22 C 9.211711 7.410139 7.553882 7.334000 7.902583 23 C 9.215189 7.603516 7.587591 7.528086 7.942610 24 C 8.348153 6.779808 6.569627 6.589184 6.879323 25 C 7.384006 5.594637 5.322090 5.229814 5.568222 26 C 3.218317 2.512414 1.526217 2.538098 3.003508 27 C 3.605815 3.567772 2.533157 3.629259 3.682318 28 C 4.237434 4.702542 3.806447 4.778958 4.684964 29 C 4.539627 5.064390 4.351027 5.133803 5.126130 30 C 4.232425 4.383418 3.849072 4.427621 4.658818 31 C 3.575472 3.107888 2.562994 3.125092 3.625034 32 H 3.131900 4.461699 5.200895 6.636394 7.615730 33 H 1.080477 2.854905 3.538938 4.812990 5.838208 34 H 4.374837 2.655327 1.924543 2.488030 3.075815 35 H 4.872756 2.750055 2.166478 1.092111 2.154495 36 H 8.144726 5.732896 5.869240 4.953816 5.683894 37 H 8.579023 6.487898 6.781089 6.303471 7.067080 38 H 10.039351 8.262435 8.510255 8.263380 8.882982 39 H 8.601763 7.243056 6.914341 7.064434 7.216405 40 H 6.851623 5.129198 4.619205 4.608380 4.789566 41 H 3.912903 3.807877 2.725422 3.871167 3.833158 42 H 5.363115 6.108969 5.433881 6.185454 6.093990 43 H 4.887210 5.066491 4.698357 5.102197 5.371846 44 H 2.733685 1.090367 2.190347 2.807906 4.226831 45 H 3.309037 1.090314 2.180517 2.761908 4.198672 46 H 6.023441 4.220531 2.781797 2.169516 1.092033 47 H 6.795325 4.715385 3.510903 2.171526 1.092348 48 H 5.800454 4.242377 2.824860 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734893 6.613660 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716934 3.034771 2.503546 3.719584 1.400250 22 C 5.972916 4.411626 3.775461 2.453549 2.420880 23 C 6.316441 5.202715 4.266763 1.435436 2.792161 24 C 5.538484 4.939351 3.764800 2.453792 2.421012 25 C 4.155872 3.756636 2.486853 3.720107 1.399863 26 C 3.866640 6.243139 5.748591 10.258947 6.749642 27 C 4.882210 7.240930 6.555029 10.498502 7.364173 28 C 6.137882 8.534792 7.909064 11.834358 8.745692 29 C 6.585737 8.991419 8.551386 12.879875 9.539344 30 C 5.874188 8.214132 7.955369 12.694191 9.079972 31 C 4.527789 6.848311 6.598247 11.451443 7.747376 32 H 6.812173 8.021452 7.119145 8.896235 7.199072 33 H 5.697752 7.609066 7.193439 11.235032 8.049784 34 H 2.452977 4.195279 3.175514 7.072083 3.772357 35 H 2.120051 4.267313 4.329119 9.790053 5.699089 36 H 3.489708 1.079779 2.208781 6.611400 2.940069 37 H 4.822890 2.753560 2.729225 4.584742 2.161139 38 H 6.859516 5.077123 4.648611 2.675374 3.403673 39 H 6.179927 5.875689 4.633381 2.675760 3.403981 40 H 3.778662 4.023026 2.686510 4.593600 2.150938 41 H 4.904127 7.143524 6.283575 9.740594 6.905659 42 H 7.650925 10.059226 9.629227 13.898532 10.611244 43 H 6.517786 8.773205 8.654895 13.585939 9.854572 44 H 3.356330 5.095706 4.951270 9.787998 6.059516 45 H 2.579470 3.930884 3.509043 8.030002 4.423381 46 H 2.771817 4.805805 4.202427 8.590588 5.102907 47 H 2.697427 4.501047 4.416724 9.468531 5.611714 48 H 3.440356 5.716474 5.412510 10.249744 6.538518 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789243 2.426713 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005940 9.042521 8.998186 7.904888 6.702701 27 C 8.679014 9.581294 9.337832 8.132033 7.056850 28 C 10.062212 10.964596 10.698352 9.472407 8.421637 29 C 10.818404 11.820475 11.681101 10.510619 9.378350 30 C 10.293846 11.396460 11.419677 10.343298 9.121405 31 C 8.937352 10.064402 10.147798 9.122052 7.867755 32 H 7.957365 8.391001 8.115207 7.366293 6.877995 33 H 9.046929 10.005298 10.067658 9.182923 8.135465 34 H 5.091762 5.978422 5.818377 4.709291 3.526888 35 H 6.793383 8.061473 8.385721 7.534691 6.162444 36 H 2.942631 4.261980 5.272403 5.281513 4.281313 37 H 1.084397 2.133401 3.385690 3.873405 3.401982 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873217 3.408600 2.157025 1.083981 2.147637 40 H 3.395691 3.872714 3.390748 2.142440 1.083568 41 H 8.239187 9.026538 8.651140 7.392598 6.419253 42 H 11.896406 12.887331 12.719952 11.529825 10.419482 43 H 11.021447 12.176233 12.282804 11.252762 9.998130 44 H 6.996850 8.149193 8.469537 7.717616 6.493451 45 H 5.341715 6.429163 6.724701 6.024320 4.851571 46 H 6.461640 7.448800 7.319191 6.159535 4.928048 47 H 6.817029 7.974617 8.117525 7.145058 5.828683 48 H 7.844136 8.946284 8.938134 7.824749 6.542663 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559819 5.492826 6.270302 7.037701 7.091144 33 H 3.049830 3.543601 3.918400 3.899883 3.445997 34 H 3.196771 3.609149 4.993489 5.876986 5.634936 35 H 2.758455 4.040155 4.998689 5.055746 4.099514 36 H 7.296789 8.316123 9.604952 10.031213 9.209448 37 H 8.304619 9.118404 10.487224 11.129038 10.480152 38 H 10.013848 10.597435 11.981619 12.807367 12.337633 39 H 8.131945 8.174654 9.461976 10.592990 10.567292 40 H 5.898275 6.137629 7.480683 8.486294 8.320367 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162223 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752661 3.992904 4.928461 4.987720 4.059039 45 H 3.461358 4.469144 5.690066 6.121650 5.430983 46 H 3.332391 3.678413 4.770640 5.476085 5.248253 47 H 4.010166 4.742990 5.666704 5.989903 5.425462 48 H 2.668743 3.205875 3.956646 4.270877 3.875542 31 32 33 34 35 31 C 0.000000 32 H 6.399889 0.000000 33 H 2.983885 4.162719 0.000000 34 H 4.434773 5.025328 4.939840 0.000000 35 H 2.823872 7.125633 4.717950 3.490893 0.000000 36 H 7.845973 8.835544 8.537886 5.235511 5.212385 37 H 9.101495 8.415143 9.218569 5.622245 6.806281 38 H 10.990935 9.137498 10.837031 6.999146 8.928242 39 H 9.422518 7.414142 9.463112 4.995921 8.072183 40 H 7.124732 6.525009 7.563262 2.752339 5.623858 41 H 3.367021 5.154766 4.126601 3.169567 4.522643 42 H 3.386795 7.796136 4.661882 6.930402 6.063029 43 H 2.135604 7.883698 3.961812 6.556506 4.572215 44 H 2.821668 5.161010 2.696188 3.633692 2.562638 45 H 4.113851 4.605384 3.796702 2.539872 3.070303 46 H 4.258921 7.389838 6.180182 2.647853 3.061403 47 H 4.432640 8.586480 6.758205 3.889017 2.512478 48 H 3.076707 7.833355 5.640767 3.742871 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336592 0.000000 38 H 4.726896 2.457379 0.000000 39 H 6.291874 4.957345 4.303481 0.000000 40 H 4.747499 4.298105 4.956559 2.472106 0.000000 41 H 8.219261 8.790082 10.064992 7.332729 5.455328 42 H 11.095138 12.212108 13.878731 11.571428 9.507723 43 H 9.719475 11.124056 13.085639 11.529150 9.238613 44 H 5.985799 7.000234 8.945392 8.242307 6.075905 45 H 4.836402 5.447409 7.241176 6.598869 4.561271 46 H 5.816663 6.899119 8.475736 6.380795 4.040714 47 H 5.393012 7.007427 8.908430 7.556080 5.157886 48 H 6.714290 8.125839 9.936781 8.085788 5.700243 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475720 5.984670 4.538832 0.000000 45 H 4.538510 7.176816 6.087540 1.771950 0.000000 46 H 3.518032 6.435955 6.082680 4.762079 4.411338 47 H 4.911871 6.909349 6.005881 4.906865 4.853025 48 H 3.563897 5.172106 4.573726 4.424108 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319098 0.0729731 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763368923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338806353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000019 -0.000001 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1352 736. 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 2369 82. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000222 0.000001815 0.000001253 2 9 0.000000514 0.000001794 0.000001260 3 9 -0.000001389 -0.000000545 -0.000000721 4 8 -0.000000131 -0.000000104 -0.000000697 5 7 0.000001350 -0.000000821 -0.000000181 6 7 0.000001788 -0.000000901 0.000000141 7 7 0.000001925 -0.000001492 -0.000000124 8 7 -0.000000505 0.000000774 0.000000012 9 7 -0.000000070 -0.000003183 -0.000001906 10 6 0.000002232 -0.000001818 -0.000000980 11 6 0.000001974 -0.000000242 -0.000000113 12 6 0.000001295 0.000000176 0.000000187 13 6 -0.000000412 0.000000146 0.000000693 14 6 -0.000000466 0.000001701 0.000000606 15 6 -0.000001840 0.000001112 0.000000473 16 6 0.000000112 0.000000747 0.000000764 17 6 0.000000174 0.000001500 0.000000799 18 6 -0.000000006 0.000000247 0.000000287 19 6 -0.000000030 -0.000002393 -0.000001578 20 6 -0.000000174 -0.000000374 -0.000000326 21 6 0.000000555 -0.000000396 0.000000320 22 6 0.000000137 -0.000001002 -0.000000513 23 6 0.000000117 -0.000001816 -0.000001308 24 6 -0.000000566 -0.000001741 -0.000001268 25 6 -0.000000390 -0.000001200 -0.000000845 26 6 -0.000000166 0.000000448 -0.000000037 27 6 -0.000000929 0.000000067 -0.000000048 28 6 -0.000001259 0.000000176 -0.000000186 29 6 -0.000000640 0.000000556 0.000000283 30 6 -0.000000499 0.000001310 0.000001077 31 6 -0.000000348 0.000001585 0.000000571 32 1 0.000002206 -0.000002471 -0.000000959 33 1 0.000001667 0.000000001 0.000000374 34 1 -0.000000606 -0.000000439 -0.000000120 35 1 -0.000000179 0.000001773 0.000001061 36 1 0.000000449 0.000001486 0.000001005 37 1 0.000000979 0.000000154 0.000000360 38 1 0.000000875 -0.000001024 -0.000000501 39 1 -0.000001036 -0.000002248 -0.000001637 40 1 -0.000000985 -0.000000985 -0.000000822 41 1 -0.000001066 -0.000000567 -0.000000599 42 1 -0.000000924 0.000000771 0.000000171 43 1 -0.000000081 0.000001832 0.000001241 44 1 0.000001277 0.000000963 0.000000982 45 1 0.000001257 0.000000321 0.000000301 46 1 -0.000002045 0.000000853 0.000000034 47 1 -0.000001981 0.000001942 0.000000757 48 1 -0.000001942 0.000001511 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003183 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 0.000000396 RMS 0.000000108 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 DE= -2.49D-10 DEPred=-1.13D-10 R= 2.21D+00 Trust test= 2.21D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00209 0.00252 0.00340 0.00418 0.00623 Eigenvalues --- 0.00787 0.00883 0.01018 0.01118 0.01425 Eigenvalues --- 0.01540 0.01694 0.01838 0.01876 0.01957 Eigenvalues --- 0.01983 0.02028 0.02069 0.02156 0.02178 Eigenvalues --- 0.02198 0.02227 0.02250 0.02302 0.02401 Eigenvalues --- 0.02462 0.02615 0.02681 0.02769 0.02796 Eigenvalues --- 0.02993 0.03355 0.03868 0.03983 0.04620 Eigenvalues --- 0.04925 0.05085 0.05354 0.05557 0.05704 Eigenvalues --- 0.05843 0.05920 0.06261 0.06845 0.07136 Eigenvalues --- 0.07871 0.08296 0.08571 0.08902 0.11158 Eigenvalues --- 0.11391 0.12329 0.13420 0.13969 0.14156 Eigenvalues --- 0.14359 0.14677 0.14927 0.15314 0.15546 Eigenvalues --- 0.15625 0.15710 0.15861 0.16218 0.16683 Eigenvalues --- 0.16911 0.17609 0.18506 0.19197 0.19855 Eigenvalues --- 0.20911 0.21110 0.21417 0.21620 0.22334 Eigenvalues --- 0.22503 0.22762 0.23264 0.23629 0.23790 Eigenvalues --- 0.24403 0.24770 0.25347 0.26327 0.26445 Eigenvalues --- 0.27507 0.28295 0.29191 0.29767 0.30455 Eigenvalues --- 0.31310 0.33083 0.33444 0.34025 0.34228 Eigenvalues --- 0.34343 0.34705 0.34796 0.35051 0.35164 Eigenvalues --- 0.35285 0.35434 0.35499 0.35603 0.35692 Eigenvalues --- 0.35812 0.36024 0.36352 0.36375 0.36663 Eigenvalues --- 0.37395 0.37591 0.37859 0.39686 0.40831 Eigenvalues --- 0.41442 0.41829 0.42852 0.43242 0.44453 Eigenvalues --- 0.44848 0.45985 0.46410 0.47146 0.47835 Eigenvalues --- 0.48217 0.48715 0.49306 0.49941 0.50193 Eigenvalues --- 0.51871 0.52530 0.53569 0.55630 0.60145 Eigenvalues --- 0.61620 0.64769 1.26613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 192 191 190 189 188 RFO step: Lambda=-7.77726244D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.58205 0.12221 -0.00327 0.29309 0.00592 Iteration 1 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26447 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84896 0.00000 0.00000 0.00000 0.00000 -0.84896 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58259 0.00000 0.00000 0.00000 0.00000 -1.58260 D15 2.55897 0.00000 -0.00001 0.00000 0.00000 2.55897 D16 0.51527 0.00000 0.00000 0.00000 0.00000 0.51526 D17 1.48600 0.00000 0.00000 0.00000 0.00000 1.48600 D18 -0.65562 0.00000 0.00000 0.00000 0.00000 -0.65562 D19 -2.69932 0.00000 0.00000 0.00000 0.00000 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00000 0.00000 0.00000 0.95272 D31 3.07485 0.00000 0.00000 0.00000 0.00000 3.07485 D32 -1.09203 0.00000 0.00000 0.00000 0.00000 -1.09203 D33 3.07681 0.00000 0.00000 0.00000 0.00000 3.07681 D34 -1.08425 0.00000 0.00000 0.00000 0.00000 -1.08425 D35 1.03206 0.00000 0.00000 0.00000 0.00000 1.03206 D36 -1.11123 0.00000 0.00000 0.00000 0.00000 -1.11123 D37 1.01090 0.00000 0.00000 0.00000 0.00000 1.01090 D38 3.12721 0.00000 0.00000 0.00000 0.00000 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04002 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02372 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02878 0.00000 0.00000 0.00000 -0.00001 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04346 0.00000 0.00000 0.00000 -0.00001 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13103 0.00000 0.00000 0.00000 -0.00001 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 -0.00001 0.00000 0.00000 1.00705 D55 3.10352 0.00000 -0.00001 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36970 0.00000 0.00000 0.00000 0.00000 2.36970 D64 -0.78750 0.00000 0.00000 0.00000 0.00000 -0.78749 D65 -1.76455 0.00000 0.00000 0.00000 0.00000 -1.76455 D66 1.36145 0.00000 0.00000 0.00000 0.00000 1.36145 D67 0.30967 0.00000 0.00000 0.00000 0.00000 0.30967 D68 -2.84753 0.00000 0.00000 0.00000 0.00000 -2.84752 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83198 0.00000 0.00000 -0.00001 -0.00001 2.83197 D74 -0.30739 0.00000 0.00000 -0.00001 -0.00001 -0.30740 D75 -0.32080 0.00000 0.00000 -0.00001 -0.00001 -0.32081 D76 2.82301 0.00000 0.00000 -0.00001 -0.00001 2.82300 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.389235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927693 6.677275 2 9 0 -2.006958 10.812367 2.835646 3 9 0 2.412102 9.469343 -0.000050 4 8 0 1.072979 8.393428 4.471291 5 7 0 1.117241 11.169751 5.084404 6 7 0 2.151833 10.906607 5.914613 7 7 0 2.699548 12.550986 4.462267 8 7 0 -0.511398 7.358190 6.486240 9 7 0 3.789822 4.281863 11.978551 10 6 0 3.071519 11.759431 5.503014 11 6 0 1.463950 12.145412 4.227270 12 6 0 -0.104881 10.396161 5.145336 13 6 0 -0.064480 9.169032 4.193469 14 6 0 -1.365209 8.319479 4.372192 15 6 0 -1.373806 7.104284 3.433555 16 6 0 -1.499404 7.859329 5.800386 17 6 0 -2.209274 7.235638 8.040552 18 6 0 -0.890958 7.007084 7.765337 19 6 0 2.997864 4.744215 11.268403 20 6 0 0.109676 6.428946 8.681393 21 6 0 -0.108406 6.398400 10.064219 22 6 0 0.832821 5.843555 10.916351 23 6 0 2.017515 5.316140 10.389601 24 6 0 2.251287 5.348908 9.010514 25 6 0 1.300597 5.902581 8.167328 26 6 0 0.062493 9.652374 2.751388 27 6 0 1.188017 9.325413 1.997182 28 6 0 1.313314 9.799614 0.701608 29 6 0 0.353020 10.600209 0.105821 30 6 0 -0.775521 10.932552 0.846862 31 6 0 -0.899210 10.457744 2.141302 32 1 0 4.042633 11.816773 5.974035 33 1 0 0.794401 12.524826 3.468865 34 1 0 0.904583 7.946449 5.320444 35 1 0 -2.219795 8.957089 4.135882 36 1 0 -2.757794 7.022012 8.945766 37 1 0 -1.011588 6.825500 10.485842 38 1 0 0.658227 5.825380 11.985904 39 1 0 3.170005 4.940424 8.605404 40 1 0 1.475415 5.924260 7.098174 41 1 0 1.961307 8.705371 2.430199 42 1 0 0.485533 10.953727 -0.909414 43 1 0 -1.558830 11.555834 0.432530 44 1 0 -0.946225 11.045174 4.900746 45 1 0 -0.210249 10.061471 6.177646 46 1 0 -0.494652 6.482335 3.614672 47 1 0 -2.270431 6.502954 3.599961 48 1 0 -1.365084 7.426701 2.389984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904239 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649167 4.244126 4.789961 0.000000 5 N 5.471886 3.865909 5.515407 2.843560 0.000000 6 N 5.993663 5.175371 6.092348 3.092438 1.352358 7 N 7.660627 5.274456 5.430600 4.464425 2.190561 8 N 2.553182 5.243555 7.421305 2.764415 4.375569 9 N 9.348855 12.642897 13.126116 8.980265 10.105194 10 C 7.269005 5.814010 5.996919 4.048282 2.083785 11 C 6.607216 3.969991 5.092207 3.780183 1.344173 12 C 4.096449 3.020892 5.802516 2.419221 1.447666 13 C 4.035583 2.883999 4.879471 1.404478 2.488595 14 C 2.848916 2.997884 5.891244 2.441322 3.846279 15 C 3.717691 3.808971 5.631718 2.953904 5.045656 16 C 1.733256 4.215178 7.178932 2.944301 4.279995 17 C 1.718008 6.318621 9.539278 4.985307 5.939845 18 C 2.539608 6.326728 8.790572 4.077958 5.343038 19 C 8.191605 11.531787 12.233070 7.951269 9.114060 20 C 3.986074 7.607054 9.482227 4.744693 6.035623 21 C 4.704307 8.679854 10.820035 6.054474 7.004752 22 C 6.078621 9.902082 11.610697 6.935296 7.903219 23 C 6.760618 10.171879 11.195965 6.737080 7.951124 24 C 6.292516 9.279603 9.909294 5.591249 7.112145 25 C 4.975495 7.966978 8.981274 4.462826 6.105826 26 C 5.265227 2.373880 3.622785 2.358833 2.976221 27 C 6.429391 3.622419 2.346920 2.646326 3.596878 28 C 7.599754 4.074799 1.344893 4.030586 4.596153 29 C 7.843571 3.614754 2.351570 4.944244 5.068994 30 C 6.923851 2.342252 3.608209 4.795892 4.647104 31 C 5.599982 1.354613 4.065354 3.685075 3.637978 32 H 8.069596 6.888821 6.622593 4.774554 3.125379 33 H 6.765447 3.343814 4.897581 4.260389 2.133172 34 H 4.126961 4.781712 5.735806 0.974274 3.238921 35 H 2.848867 2.275515 6.230795 3.357466 4.114776 36 H 2.453893 7.229392 10.618139 6.047854 6.865111 37 H 4.432342 8.683972 11.343081 6.555810 7.251204 38 H 6.777321 10.756415 12.649807 7.952126 8.740920 39 H 7.114985 9.724750 9.753941 5.780281 7.444178 40 H 4.914962 7.361363 7.989354 3.627570 5.630163 41 H 6.571661 4.511202 2.587079 2.247775 3.718927 42 H 8.877743 4.500886 2.596537 5.987671 6.030886 43 H 7.363208 2.555098 4.506536 5.765311 5.380553 44 H 4.130820 2.333237 6.146495 3.360561 2.075366 45 H 3.542013 3.867942 6.737304 2.709370 2.045897 46 H 4.208313 4.652217 5.517033 2.616016 5.170123 47 H 3.467235 4.384590 6.609512 3.938464 5.954736 48 H 4.613207 3.474672 4.914446 3.348216 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473346 6.432089 0.000000 9 N 9.129161 11.227716 7.624288 0.000000 10 C 1.320055 1.359439 5.759770 9.917790 0.000000 11 C 2.203395 1.321520 5.649995 11.283946 2.088249 12 C 2.438258 3.602037 3.345527 9.962238 3.475048 13 C 3.300537 4.376038 2.955619 9.967325 4.273121 14 C 4.630539 5.868221 2.474322 10.036602 5.726831 15 C 5.748343 6.878737 3.182310 10.375262 6.761211 16 C 4.757151 6.436878 1.302954 8.885037 6.016025 17 C 6.083986 8.071776 2.305144 7.760269 7.402066 18 C 5.281102 7.384907 1.379649 6.862048 6.588181 19 C 8.206943 10.361378 6.482043 1.159860 9.080661 20 C 5.645788 7.873235 2.463316 5.387457 6.876677 21 C 6.530837 8.781843 3.726330 4.831208 7.723805 22 C 7.238209 9.493656 4.871030 3.508704 8.325478 23 C 7.162184 9.377710 5.079528 2.595296 8.155100 24 C 6.362587 8.529796 4.247541 3.509262 7.353240 25 C 5.553341 7.738593 2.868480 4.832017 6.673636 26 C 3.993049 4.275876 4.420605 11.308223 4.589703 27 C 4.333058 4.331939 5.187448 11.481921 4.665071 28 C 5.394810 4.861507 6.538508 12.796409 5.475916 29 C 6.088651 5.318867 7.208859 13.881456 6.153350 30 C 5.852536 5.269401 6.681946 13.747309 6.096162 31 C 4.873215 4.766508 5.351272 12.525973 5.363039 32 H 2.099299 2.151369 6.393787 9.638101 1.080838 33 H 3.231555 2.148748 6.124034 12.220219 3.147835 34 H 3.266681 5.015987 1.926170 8.129218 4.389507 35 H 5.106432 6.101029 3.316516 10.930723 6.141676 36 H 6.955747 8.969610 3.347922 7.718645 8.262964 37 H 6.896289 9.101492 4.065805 5.634874 8.114432 38 H 8.056693 10.295915 5.827850 3.491330 9.113989 39 H 6.623622 8.677993 4.887656 3.492276 7.492221 40 H 5.165476 7.236021 2.525480 5.645531 6.256301 41 H 4.125880 4.411695 4.937675 10.680914 4.472364 42 H 7.024680 6.025617 8.283565 14.883942 6.961014 43 H 6.651598 5.946670 7.440748 14.657057 6.869599 44 H 3.262682 3.968802 4.036919 10.875101 4.124943 45 H 2.522474 4.196085 2.737453 9.113448 3.756088 46 H 5.645157 6.910126 3.002216 9.651593 6.643128 47 H 6.656290 7.875465 3.486578 10.576421 7.732308 48 H 6.074657 6.861041 4.184828 11.331534 6.938800 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346054 1.553553 0.000000 14 C 4.760558 2.549272 1.563835 0.000000 15 C 5.839163 3.921329 2.560272 1.535517 0.000000 16 C 5.443038 2.968047 2.521212 1.506481 2.487520 17 C 7.220774 4.774898 4.810219 3.917145 4.683982 18 C 6.668277 4.355246 4.256210 3.668887 4.359693 19 C 10.329965 8.891765 8.888850 8.909358 9.277191 20 C 7.372330 5.318696 5.261166 4.931391 5.495144 21 C 8.340888 6.338574 6.491844 6.137530 6.787136 22 C 9.211706 7.410137 7.553879 7.334000 7.902587 23 C 9.215189 7.603519 7.587591 7.528087 7.942613 24 C 8.348161 6.779815 6.569631 6.589186 6.879325 25 C 7.384015 5.594646 5.322094 5.229816 5.568225 26 C 3.218315 2.512413 1.526217 2.538099 3.003510 27 C 3.605805 3.567767 2.533156 3.629262 3.682325 28 C 4.237423 4.702538 3.806447 4.778961 4.684971 29 C 4.539621 5.064387 4.351027 5.133805 5.126132 30 C 4.232425 4.383418 3.849073 4.427622 4.658816 31 C 3.575474 3.107889 2.562995 3.125092 3.625032 32 H 3.131900 4.461698 5.200896 6.636394 7.615734 33 H 1.080477 2.854904 3.538938 4.812989 5.838206 34 H 4.374838 2.655328 1.924542 2.488029 3.075817 35 H 4.872755 2.750053 2.166477 1.092111 2.154495 36 H 8.144726 5.732896 5.869239 4.953816 5.683895 37 H 8.579013 6.487892 6.781085 6.303470 7.067084 38 H 10.039342 8.262430 8.510250 8.263379 8.882985 39 H 8.601775 7.243067 6.914347 7.064437 7.216407 40 H 6.851639 5.129212 4.619214 4.608384 4.789567 41 H 3.912890 3.807870 2.725420 3.871171 3.833170 42 H 5.363109 6.108966 5.433881 6.185457 6.093992 43 H 4.887213 5.066492 4.698358 5.102197 5.371842 44 H 2.733685 1.090367 2.190348 2.807906 4.226830 45 H 3.309036 1.090314 2.180517 2.761908 4.198673 46 H 6.023441 4.220532 2.781797 2.169516 1.092033 47 H 6.795325 4.715384 3.510904 2.171526 1.092348 48 H 5.800455 4.242377 2.824862 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734893 6.613660 5.702192 0.000000 20 C 3.596573 2.537510 1.474676 4.227597 0.000000 21 C 4.716933 3.034772 2.503546 3.719584 1.400250 22 C 5.972915 4.411627 3.775461 2.453549 2.420880 23 C 6.316441 5.202716 4.266764 1.435436 2.792161 24 C 5.538485 4.939350 3.764800 2.453792 2.421013 25 C 4.155873 3.756635 2.486853 3.720107 1.399863 26 C 3.866641 6.243139 5.748592 10.258946 6.749642 27 C 4.882212 7.240930 6.555028 10.498499 7.364171 28 C 6.137884 8.534793 7.909064 11.834353 8.745691 29 C 6.585739 8.991420 8.551386 12.879872 9.539344 30 C 5.874190 8.214134 7.955370 12.694191 9.079973 31 C 4.527791 6.848313 6.598249 11.451444 7.747377 32 H 6.812172 8.021448 7.119142 8.896232 7.199070 33 H 5.697754 7.609067 7.193441 11.235033 8.049786 34 H 2.452974 4.195276 3.175512 7.072083 3.772356 35 H 2.120051 4.267312 4.329119 9.790053 5.699089 36 H 3.489708 1.079779 2.208781 6.611400 2.940069 37 H 4.822890 2.753563 2.729225 4.584742 2.161139 38 H 6.859516 5.077125 4.648611 2.675374 3.403673 39 H 6.179928 5.875688 4.633381 2.675761 3.403981 40 H 3.778663 4.023024 2.686510 4.593601 2.150938 41 H 4.904128 7.143523 6.283573 9.740589 6.905656 42 H 7.650927 10.059228 9.629228 13.898528 10.611244 43 H 6.517787 8.773207 8.654896 13.585940 9.854574 44 H 3.356333 5.095708 4.951273 9.788002 6.059519 45 H 2.579472 3.930884 3.509046 8.030007 4.423385 46 H 2.771819 4.805809 4.202432 8.590595 5.102913 47 H 2.697425 4.501046 4.416724 9.468532 5.611714 48 H 3.440355 5.716474 5.412512 10.249750 6.538521 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005938 9.042518 8.998185 7.904891 6.702705 27 C 8.679009 9.581288 9.337828 8.132033 7.056851 28 C 10.062207 10.964591 10.698348 9.472407 8.421638 29 C 10.818401 11.820471 11.681098 10.510620 9.378352 30 C 10.293845 11.396459 11.419676 10.343300 9.121408 31 C 8.937352 10.064401 10.147799 9.122056 7.867760 32 H 7.957354 8.390990 8.115205 7.366302 6.878005 33 H 9.046925 10.005295 10.067659 9.182930 8.135473 34 H 5.091758 5.978419 5.818376 4.709294 3.526892 35 H 6.793382 8.061472 8.385721 7.534692 6.162446 36 H 2.942633 4.261981 5.272404 5.281512 4.281312 37 H 1.084397 2.133400 3.385690 3.873405 3.401982 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873217 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390748 2.142440 1.083569 41 H 8.239180 9.026531 8.651135 7.392596 6.419254 42 H 11.896402 12.887327 12.719949 11.529825 10.419484 43 H 11.021446 12.176232 12.282805 11.252765 9.998134 44 H 6.996849 8.149193 8.469540 7.717624 6.493460 45 H 5.341714 6.429163 6.724705 6.024330 4.851582 46 H 6.461647 7.448808 7.319198 6.159541 4.928053 47 H 6.817031 7.974619 8.117526 7.145057 5.828681 48 H 7.844139 8.946288 8.938139 7.824754 6.542667 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559819 5.492820 6.270294 7.037699 7.091146 33 H 3.049827 3.543591 3.918388 3.899876 3.445996 34 H 3.196771 3.609148 4.993488 5.876985 5.634935 35 H 2.758457 4.040159 4.998694 5.055750 4.099516 36 H 7.296790 8.316123 9.604953 10.031215 9.209450 37 H 8.304615 9.118398 10.487218 11.129034 10.480150 38 H 10.013844 10.597428 11.981611 12.807361 12.337629 39 H 8.131950 8.174656 9.461977 10.592992 10.567296 40 H 5.898282 6.137635 7.480688 8.486299 8.320373 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162204 1.083386 44 H 2.752661 3.992901 4.928458 4.987719 4.059040 45 H 3.461357 4.469140 5.690062 6.121647 5.430983 46 H 3.332389 3.678415 4.770641 5.476081 5.248246 47 H 4.010168 4.742998 5.666713 5.989908 5.425463 48 H 2.668746 3.205889 3.956658 4.270882 3.875538 31 32 33 34 35 31 C 0.000000 32 H 6.399891 0.000000 33 H 2.983885 4.162719 0.000000 34 H 4.434773 5.025330 4.939840 0.000000 35 H 2.823873 7.125630 4.717949 3.490891 0.000000 36 H 7.845975 8.835538 8.537886 5.235508 5.212385 37 H 9.101493 8.415126 9.218562 5.622239 6.806279 38 H 10.990932 9.137481 10.837024 6.999141 8.928240 39 H 9.422523 7.414159 9.463123 4.995927 8.072185 40 H 7.124739 6.525029 7.563276 2.752349 5.623861 41 H 3.367021 5.154756 4.126589 3.169566 4.522647 42 H 3.386795 7.796132 4.661875 6.930401 6.063034 43 H 2.135603 7.883701 3.961814 6.556505 4.572216 44 H 2.821670 5.161009 2.696189 3.633694 2.562636 45 H 4.113852 4.605382 3.796701 2.539874 3.070299 46 H 4.258915 7.389842 6.180179 2.647856 3.061402 47 H 4.432639 8.586481 6.758204 3.889016 2.512479 48 H 3.076702 7.833361 5.640766 3.742876 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336598 0.000000 38 H 4.726899 2.457378 0.000000 39 H 6.291873 4.957346 4.303481 0.000000 40 H 4.747496 4.298106 4.956559 2.472106 0.000000 41 H 8.219260 8.790074 10.064982 7.332730 5.455334 42 H 11.095140 12.212104 13.878725 11.571429 9.507727 43 H 9.719477 11.124055 13.085637 11.529154 9.238619 44 H 5.985800 7.000229 8.945388 8.242318 6.075919 45 H 4.836402 5.447403 7.241172 6.598882 4.561288 46 H 5.816668 6.899127 8.475744 6.380800 4.040718 47 H 5.393011 7.007430 8.908433 7.556077 5.157882 48 H 6.714290 8.125842 9.936785 8.085793 5.700248 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475715 5.984669 4.538834 0.000000 45 H 4.538504 7.176814 6.087540 1.771950 0.000000 46 H 3.518040 6.435951 6.082672 4.762080 4.411341 47 H 4.911883 6.909354 6.005879 4.906865 4.853024 48 H 3.563916 5.172110 4.573718 4.424106 4.756263 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729731 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4762933916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338371336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000015 0.000002 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3634 726. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000028 0.000001886 0.000001193 2 9 0.000000419 0.000001837 0.000001291 3 9 -0.000001637 -0.000000567 -0.000000700 4 8 -0.000000446 -0.000000323 -0.000000323 5 7 0.000001473 -0.000000507 0.000000209 6 7 0.000001903 -0.000001206 -0.000000309 7 7 0.000002079 -0.000001509 -0.000000256 8 7 -0.000000331 0.000000324 0.000000244 9 7 -0.000000102 -0.000003019 -0.000002048 10 6 0.000002037 -0.000001712 -0.000000687 11 6 0.000001873 -0.000000252 -0.000000096 12 6 0.000001000 0.000000230 0.000000277 13 6 -0.000000187 0.000000303 0.000000310 14 6 -0.000000494 0.000001362 0.000000734 15 6 -0.000001739 0.000001360 0.000000424 16 6 -0.000000327 0.000001198 0.000000611 17 6 0.000000255 0.000001281 0.000000820 18 6 -0.000000169 0.000000517 0.000000289 19 6 -0.000000166 -0.000002499 -0.000001608 20 6 -0.000000137 -0.000000299 -0.000000192 21 6 0.000000448 -0.000000398 0.000000087 22 6 0.000000543 -0.000001215 -0.000000631 23 6 -0.000000084 -0.000001826 -0.000000990 24 6 -0.000000685 -0.000001639 -0.000001250 25 6 -0.000000245 -0.000001120 -0.000000832 26 6 -0.000000435 0.000000517 0.000000337 27 6 -0.000000732 -0.000000111 -0.000000311 28 6 -0.000001013 0.000000060 -0.000000195 29 6 -0.000000831 0.000000738 0.000000220 30 6 -0.000000222 0.000001417 0.000000699 31 6 -0.000000197 0.000001312 0.000000827 32 1 0.000002283 -0.000002423 -0.000001011 33 1 0.000001710 0.000000034 0.000000387 34 1 -0.000000410 -0.000000348 -0.000000331 35 1 -0.000000309 0.000001814 0.000001071 36 1 0.000000494 0.000001480 0.000000971 37 1 0.000000942 0.000000167 0.000000289 38 1 0.000000860 -0.000001120 -0.000000499 39 1 -0.000000971 -0.000002207 -0.000001665 40 1 -0.000000982 -0.000000908 -0.000000789 41 1 -0.000001096 -0.000000590 -0.000000616 42 1 -0.000000998 0.000000786 0.000000305 43 1 -0.000000104 0.000001903 0.000001185 44 1 0.000001332 0.000000878 0.000000871 45 1 0.000001277 0.000000234 0.000000433 46 1 -0.000002007 0.000000786 0.000000062 47 1 -0.000002000 0.000001909 0.000000740 48 1 -0.000001901 0.000001468 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003019 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000238 RMS 0.000000062 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 DE= 2.19D-10 DEPred=-1.39D-11 R=-1.58D+01 Trust test=-1.58D+01 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00022 0.00041 0.00179 0.00197 Eigenvalues --- 0.00369 0.00597 0.00869 0.00973 0.01114 Eigenvalues --- 0.01394 0.01438 0.01631 0.01699 0.01786 Eigenvalues --- 0.01904 0.01949 0.01977 0.02018 0.02073 Eigenvalues --- 0.02124 0.02181 0.02199 0.02216 0.02274 Eigenvalues --- 0.02377 0.02427 0.02529 0.02570 0.02643 Eigenvalues --- 0.03031 0.03205 0.03390 0.03553 0.04178 Eigenvalues --- 0.04438 0.04696 0.04840 0.05096 0.05207 Eigenvalues --- 0.05383 0.05470 0.06023 0.06101 0.06773 Eigenvalues --- 0.07150 0.07946 0.08139 0.08743 0.10710 Eigenvalues --- 0.10847 0.11788 0.12556 0.13142 0.13561 Eigenvalues --- 0.13758 0.13939 0.14077 0.14669 0.15043 Eigenvalues --- 0.15424 0.15600 0.15841 0.15881 0.16149 Eigenvalues --- 0.16456 0.17037 0.17596 0.18037 0.18408 Eigenvalues --- 0.19872 0.20063 0.20824 0.21302 0.21713 Eigenvalues --- 0.22090 0.22301 0.22588 0.22770 0.22895 Eigenvalues --- 0.23311 0.24013 0.24892 0.25144 0.25778 Eigenvalues --- 0.26234 0.26698 0.27417 0.28525 0.29479 Eigenvalues --- 0.30057 0.30982 0.31328 0.32227 0.33587 Eigenvalues --- 0.33878 0.34288 0.34346 0.34569 0.34807 Eigenvalues --- 0.34915 0.35119 0.35305 0.35358 0.35433 Eigenvalues --- 0.35573 0.35705 0.35817 0.36111 0.36262 Eigenvalues --- 0.36354 0.36684 0.37253 0.38056 0.39485 Eigenvalues --- 0.40275 0.40925 0.41742 0.42269 0.43169 Eigenvalues --- 0.44551 0.45042 0.45570 0.46364 0.46849 Eigenvalues --- 0.47409 0.48077 0.49015 0.49620 0.50378 Eigenvalues --- 0.51133 0.52557 0.53961 0.55612 0.59306 Eigenvalues --- 0.60954 0.62255 1.24515 Eigenvalue 1 is 3.71D-10 Eigenvector: D73 D74 D75 D13 D19 1 -0.28509 -0.26712 -0.24890 0.23685 -0.23223 D76 D18 D17 D12 D68 1 -0.23094 -0.22289 -0.22153 0.21194 0.19943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 193 192 191 190 189 RFO step: Lambda=-2.64210672D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.56685 0.23286 0.03014 -0.00112 0.17127 Iteration 1 RMS(Cart)= 0.00004123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55984 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 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 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 -0.00001 -0.00001 2.71257 R33 2.64609 0.00000 0.00000 0.00001 0.00001 2.64610 R34 2.64536 0.00000 0.00000 0.00001 0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 -0.00001 -0.00001 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 -0.00001 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 -0.00001 -0.00001 1.56332 A2 1.86062 0.00000 0.00000 -0.00002 -0.00002 1.86060 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90063 0.00000 0.00000 0.00000 0.00001 1.90064 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 -0.00001 -0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 -0.00001 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00001 0.00001 1.92755 A27 1.94413 0.00000 0.00000 -0.00001 -0.00001 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92286 0.00000 0.00000 -0.00001 -0.00001 1.92285 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00001 0.00001 1.92878 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00001 0.00001 1.98478 A40 2.14640 0.00000 0.00000 -0.00001 -0.00001 2.14639 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00001 0.00001 2.10973 A44 2.24729 0.00000 0.00000 -0.00001 -0.00001 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 -0.00001 2.09920 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09285 0.00000 0.00000 0.00001 0.00001 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 -0.00001 -0.00001 2.09957 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11827 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14150 A85 3.14189 0.00000 0.00000 0.00001 0.00001 3.14190 D1 0.00026 0.00000 0.00000 0.00001 0.00001 0.00026 D2 3.12761 0.00000 0.00000 -0.00001 -0.00001 3.12760 D3 0.00807 0.00000 0.00000 -0.00001 -0.00001 0.00806 D4 -3.11310 0.00000 0.00000 -0.00001 -0.00001 -3.11311 D5 1.26448 0.00000 0.00000 0.00004 0.00004 1.26452 D6 -0.84896 0.00000 0.00000 0.00004 0.00004 -0.84892 D7 -2.94999 0.00000 0.00000 0.00003 0.00003 -2.94997 D8 0.00508 0.00000 0.00000 -0.00001 -0.00001 0.00507 D9 3.08667 0.00000 0.00000 0.00005 0.00005 3.08672 D10 -0.00608 0.00000 0.00000 0.00002 0.00002 -0.00607 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 -0.00005 -0.00005 -3.08137 D13 0.06781 0.00000 0.00000 -0.00007 -0.00007 0.06774 D14 -1.58260 0.00000 0.00000 0.00000 0.00000 -1.58260 D15 2.55897 0.00000 0.00000 0.00000 -0.00001 2.55896 D16 0.51526 0.00000 0.00000 -0.00001 -0.00001 0.51526 D17 1.48600 0.00000 0.00000 0.00008 0.00008 1.48608 D18 -0.65562 0.00000 0.00000 0.00007 0.00007 -0.65555 D19 -2.69932 0.00000 0.00000 0.00007 0.00007 -2.69925 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00003 0.00003 3.13202 D22 -0.00085 0.00000 0.00000 0.00001 0.00001 -0.00085 D23 -3.13534 0.00000 0.00000 -0.00002 -0.00002 -3.13536 D24 0.00412 0.00000 0.00000 -0.00001 -0.00001 0.00410 D25 3.13783 0.00000 0.00000 0.00001 0.00001 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00002 0.00002 -3.13581 D28 0.01515 0.00000 0.00000 -0.00001 -0.00001 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95272 0.00000 0.00000 -0.00005 -0.00005 0.95267 D31 3.07485 0.00000 0.00000 -0.00005 -0.00005 3.07480 D32 -1.09203 0.00000 0.00000 -0.00004 -0.00004 -1.09207 D33 3.07681 0.00000 0.00000 -0.00004 -0.00004 3.07677 D34 -1.08425 0.00000 0.00000 -0.00004 -0.00004 -1.08429 D35 1.03206 0.00000 0.00000 -0.00003 -0.00003 1.03203 D36 -1.11123 0.00000 0.00000 -0.00005 -0.00005 -1.11128 D37 1.01090 0.00000 0.00000 -0.00005 -0.00005 1.01085 D38 3.12722 0.00000 0.00000 -0.00004 -0.00004 3.12717 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00001 0.00001 -3.13059 D42 3.12829 0.00000 0.00000 0.00001 0.00001 3.12830 D43 -1.02310 0.00000 0.00000 0.00001 0.00001 -1.02309 D44 1.04002 0.00000 0.00000 0.00001 0.00001 1.04004 D45 1.02372 0.00000 0.00000 0.00001 0.00001 1.02374 D46 -3.12767 0.00000 0.00000 0.00001 0.00001 -3.12766 D47 -1.06454 0.00000 0.00000 0.00002 0.00002 -1.06453 D48 -0.02879 0.00000 0.00000 -0.00003 -0.00002 -0.02881 D49 -3.13849 0.00000 0.00000 0.00001 0.00001 -3.13848 D50 2.04345 0.00000 0.00000 -0.00004 -0.00004 2.04342 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 -0.00003 -0.00003 -2.13107 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00004 0.00004 1.00709 D55 3.10352 0.00000 0.00000 0.00004 0.00004 3.10355 D56 -1.08916 0.00000 0.00000 0.00004 0.00004 -1.08912 D57 -1.13154 0.00000 0.00000 0.00004 0.00004 -1.13150 D58 0.96493 0.00000 0.00000 0.00004 0.00004 0.96496 D59 3.05543 0.00000 0.00000 0.00004 0.00004 3.05548 D60 3.08502 0.00000 0.00000 0.00005 0.00005 3.08507 D61 -1.10170 0.00000 0.00000 0.00004 0.00004 -1.10166 D62 0.98880 0.00000 0.00000 0.00005 0.00005 0.98885 D63 2.36970 0.00000 0.00000 -0.00001 -0.00001 2.36968 D64 -0.78749 0.00000 0.00000 -0.00004 -0.00003 -0.78753 D65 -1.76455 0.00000 0.00000 -0.00002 -0.00002 -1.76456 D66 1.36145 0.00000 0.00000 -0.00004 -0.00004 1.36141 D67 0.30967 0.00000 0.00000 -0.00003 -0.00003 0.30964 D68 -2.84752 0.00000 0.00000 -0.00005 -0.00005 -2.84757 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00001 0.00001 3.10446 D72 -0.02644 0.00000 0.00000 0.00001 0.00001 -0.02644 D73 2.83197 0.00000 0.00000 0.00004 0.00004 2.83202 D74 -0.30740 0.00000 0.00000 0.00005 0.00005 -0.30735 D75 -0.32081 0.00000 0.00000 0.00005 0.00005 -0.32076 D76 2.82300 0.00000 0.00000 0.00006 0.00006 2.82306 D77 3.13259 0.00000 0.00000 0.00002 0.00002 3.13261 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00001 0.00001 -0.01119 D80 3.11186 0.00000 0.00000 -0.00001 -0.00001 3.11185 D81 -3.13624 0.00000 0.00000 -0.00001 -0.00001 -3.13625 D82 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00115 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00002 0.00002 -3.14056 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13921 0.00000 0.00000 -0.00002 -0.00001 3.13920 D87 -3.11603 0.00000 0.00000 0.00001 0.00001 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00001 0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00002 0.00002 0.00604 D92 -3.13155 0.00000 0.00000 0.00001 0.00001 -3.13154 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00318 0.00000 0.00000 -0.00002 -0.00002 0.00316 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 -0.00001 -0.00002 3.14074 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 -0.00003 -0.00003 -3.13509 D99 3.13840 0.00000 0.00000 0.00002 0.00002 3.13842 D100 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00334 D101 -3.10966 0.00000 0.00000 0.00001 0.00001 -3.10965 D102 0.02721 0.00000 0.00000 0.00001 0.00001 0.02722 D103 0.00176 0.00000 0.00000 -0.00002 -0.00002 0.00174 D104 3.13863 0.00000 0.00000 -0.00002 -0.00002 3.13860 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 -0.00001 -0.00001 3.10871 D107 -3.13280 0.00000 0.00000 0.00003 0.00003 -3.13277 D108 -0.00194 0.00000 0.00000 0.00002 0.00002 -0.00192 D109 3.13917 0.00000 0.00000 -0.00001 0.00000 3.13916 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13726 D113 -3.14042 0.00000 0.00000 0.00002 0.00002 -3.14040 D114 0.00063 0.00000 0.00000 0.00001 0.00001 0.00064 D115 -0.00083 0.00000 0.00000 0.00002 0.00002 -0.00081 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 -0.00002 -0.00002 0.00067 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 -0.00001 -0.00001 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 -0.00002 -0.00002 -0.00875 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.941698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992898 7.927745 6.677295 2 9 0 -2.006973 10.812347 2.835627 3 9 0 2.412103 9.469402 -0.000072 4 8 0 1.072976 8.393430 4.471260 5 7 0 1.117266 11.169723 5.084385 6 7 0 2.151828 10.906565 5.914627 7 7 0 2.699580 12.550993 4.462350 8 7 0 -0.511394 7.358189 6.486239 9 7 0 3.789796 4.281849 11.978573 10 6 0 3.071520 11.759411 5.503086 11 6 0 1.463992 12.145423 4.227299 12 6 0 -0.104879 10.396164 5.145286 13 6 0 -0.064490 9.169024 4.193437 14 6 0 -1.365217 8.319469 4.372191 15 6 0 -1.373811 7.104255 3.433579 16 6 0 -1.499399 7.859346 5.800398 17 6 0 -2.209255 7.235689 8.040571 18 6 0 -0.890945 7.007096 7.765342 19 6 0 2.997853 4.744208 11.268412 20 6 0 0.109682 6.428941 8.681396 21 6 0 -0.108417 6.398365 10.064223 22 6 0 0.832812 5.843521 10.916353 23 6 0 2.017519 5.316134 10.389603 24 6 0 2.251305 5.348925 9.010521 25 6 0 1.300619 5.902600 8.167333 26 6 0 0.062475 9.652360 2.751350 27 6 0 1.188010 9.325428 1.997152 28 6 0 1.313302 9.799638 0.701581 29 6 0 0.352992 10.600215 0.105793 30 6 0 -0.775551 10.932543 0.846841 31 6 0 -0.899233 10.457726 2.141273 32 1 0 4.042624 11.816733 5.974129 33 1 0 0.794472 12.524857 3.468878 34 1 0 0.904558 7.946444 5.320405 35 1 0 -2.219813 8.957062 4.135875 36 1 0 -2.757762 7.022087 8.945800 37 1 0 -1.011606 6.825451 10.485845 38 1 0 0.658210 5.825336 11.985905 39 1 0 3.170039 4.940476 8.605412 40 1 0 1.475457 5.924319 7.098184 41 1 0 1.961314 8.705406 2.430172 42 1 0 0.485501 10.953739 -0.909441 43 1 0 -1.558867 11.555820 0.432513 44 1 0 -0.946203 11.045193 4.900671 45 1 0 -0.210285 10.061480 6.177593 46 1 0 -0.494669 6.482298 3.614738 47 1 0 -2.270447 6.502945 3.599977 48 1 0 -1.365053 7.426639 2.389998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904222 0.000000 3 F 8.728000 5.419680 0.000000 4 O 4.649171 4.244119 4.789967 0.000000 5 N 5.471858 3.865941 5.515378 2.843535 0.000000 6 N 5.993600 5.175398 6.092359 3.092423 1.352358 7 N 7.660595 5.274538 5.430659 4.464443 2.190560 8 N 2.553186 5.243561 7.421340 2.764434 4.375560 9 N 9.348853 12.642919 13.126183 8.980310 10.105200 10 C 7.268948 5.814065 5.996975 4.048292 2.083783 11 C 6.607205 3.970068 5.092217 3.780194 1.344174 12 C 4.096437 3.020876 5.802482 2.419215 1.447667 13 C 4.035579 2.883991 4.879473 1.404478 2.488600 14 C 2.848912 2.997886 5.891280 2.441325 3.846282 15 C 3.717697 3.808987 5.631787 2.953899 5.045657 16 C 1.733254 4.215176 7.178967 2.944310 4.279977 17 C 1.718010 6.318611 9.539306 4.985317 5.939815 18 C 2.539615 6.326732 8.790604 4.077975 5.343024 19 C 8.191603 11.531802 12.233122 7.951304 9.114057 20 C 3.986081 7.607069 9.482270 4.744723 6.035622 21 C 4.704308 8.679882 10.820089 6.054520 7.004780 22 C 6.078623 9.902108 11.610749 6.935340 7.903239 23 C 6.760624 10.171895 11.196012 6.737114 7.951120 24 C 6.292529 9.279613 9.909337 5.591275 7.112122 25 C 4.975512 7.966986 8.981312 4.462848 6.105798 26 C 5.265230 2.373876 3.622782 2.358836 2.976244 27 C 6.429405 3.622414 2.346921 2.646330 3.596865 28 C 7.599771 4.074796 1.344892 4.030591 4.596144 29 C 7.843578 3.614751 2.351571 4.944247 5.069007 30 C 6.923845 2.342246 3.608211 4.795890 4.647127 31 C 5.599977 1.354611 4.065353 3.685074 3.638010 32 H 8.069526 6.888876 6.622661 4.774561 3.125378 33 H 6.765467 3.343918 4.897565 4.260402 2.133177 34 H 4.126944 4.781687 5.735814 0.974273 3.238900 35 H 2.848854 2.275528 6.230826 3.357472 4.114807 36 H 2.453899 7.229383 10.618167 6.047863 6.865075 37 H 4.432339 8.684005 11.343135 6.555858 7.251246 38 H 6.777319 10.756443 12.649862 7.952171 8.740949 39 H 7.114998 9.724748 9.753972 5.780291 7.444127 40 H 4.914983 7.361353 7.989377 3.627564 5.630093 41 H 6.571684 4.511197 2.587081 2.247780 3.718888 42 H 8.877751 4.500884 2.596538 5.987675 6.030898 43 H 7.363197 2.555094 4.506537 5.765309 5.380582 44 H 4.130840 2.333207 6.146431 3.360554 2.075370 45 H 3.541957 3.867897 6.737286 2.709377 2.045898 46 H 4.208292 4.652247 5.517152 2.616021 5.170121 47 H 3.467258 4.384587 6.609576 3.938470 5.954737 48 H 4.613232 3.474718 4.914491 3.348182 5.237586 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473306 6.432083 0.000000 9 N 9.129143 11.227686 7.624293 0.000000 10 C 1.320055 1.359439 5.759741 9.917751 0.000000 11 C 2.203398 1.321519 5.650006 11.283945 2.088249 12 C 2.438262 3.602038 3.345550 9.962287 3.475050 13 C 3.300547 4.376084 2.955637 9.967364 4.273153 14 C 4.630527 5.868262 2.474322 10.036612 5.726845 15 C 5.748330 6.878796 3.182292 10.375247 6.761235 16 C 4.757106 6.436874 1.302955 8.885039 6.015995 17 C 6.083915 8.071727 2.305143 7.760260 7.401991 18 C 5.281049 7.384878 1.379648 6.862043 6.588128 19 C 8.206913 10.361339 6.482043 1.159862 9.080610 20 C 5.645751 7.873211 2.463321 5.387450 6.876631 21 C 6.530829 8.781837 3.726341 4.831195 7.723781 22 C 7.238196 9.493638 4.871038 3.508688 8.325445 23 C 7.162149 9.377672 5.079532 2.595291 8.155047 24 C 6.362533 8.529748 4.247546 3.509265 7.353175 25 C 5.553279 7.738548 2.868485 4.832017 6.673570 26 C 3.993087 4.275969 4.420627 11.308269 4.589778 27 C 4.333076 4.332010 5.187476 11.481975 4.665131 28 C 5.394837 4.861595 6.538537 12.796468 5.475992 29 C 6.088695 5.318985 7.208883 13.881508 6.153446 30 C 5.852579 5.269518 6.681961 13.747349 6.096252 31 C 4.873257 4.766615 5.351288 12.526011 5.363120 32 H 2.099299 2.151368 6.393743 9.638037 1.080838 33 H 3.231558 2.148745 6.124068 12.220231 3.147834 34 H 3.266665 5.015997 1.926171 8.129272 4.389511 35 H 5.106443 6.101094 3.316519 10.930733 6.141712 36 H 6.955664 8.969543 3.347921 7.718622 8.262872 37 H 6.896293 9.101496 4.065817 5.634856 8.114417 38 H 8.056687 10.295899 5.827859 3.491309 9.113960 39 H 6.623541 8.677918 4.887655 3.492293 7.492129 40 H 5.165371 7.235945 2.525477 5.645536 6.256200 41 H 4.125873 4.411726 4.937708 10.680972 4.472393 42 H 7.024726 6.025736 8.283591 14.883998 6.961114 43 H 6.651643 5.946790 7.440760 14.657092 6.869690 44 H 3.262686 3.968789 4.036964 10.875165 4.124937 45 H 2.522479 4.196076 2.737464 9.113515 3.756085 46 H 5.645138 6.910191 3.002163 9.651547 6.643153 47 H 6.656275 7.875516 3.486577 10.576422 7.732327 48 H 6.074648 6.861114 4.184808 11.331503 6.938833 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346095 1.553551 0.000000 14 C 4.760603 2.549272 1.563837 0.000000 15 C 5.839220 3.921326 2.560269 1.535517 0.000000 16 C 5.443048 2.968047 2.521218 1.506483 2.487522 17 C 7.220753 4.774900 4.810222 3.917140 4.683974 18 C 6.668274 4.355269 4.256226 3.668886 4.359676 19 C 10.329955 8.891806 8.888881 8.909362 9.277170 20 C 7.372334 5.318738 5.261194 4.931397 5.495124 21 C 8.340913 6.338639 6.491888 6.137541 6.787116 22 C 9.211720 7.410198 7.553920 7.334010 7.902566 23 C 9.215182 7.603561 7.587621 7.528092 7.942593 24 C 8.348141 6.779843 6.569654 6.589193 6.879312 25 C 7.383996 5.594668 5.322114 5.229822 5.568212 26 C 3.218391 2.512406 1.526221 2.538115 3.003530 27 C 3.605842 3.567742 2.533157 3.629287 3.682371 28 C 4.237465 4.702510 3.806448 4.778990 4.685027 29 C 4.539692 5.064363 4.351027 5.133828 5.126182 30 C 4.232508 4.383393 3.849067 4.427636 4.658853 31 C 3.575564 3.107875 2.562993 3.125105 3.625058 32 H 3.131900 4.461701 5.200924 6.636400 7.615748 33 H 1.080476 2.854910 3.538985 4.813057 5.838289 34 H 4.374845 2.655326 1.924528 2.487998 3.075770 35 H 4.872824 2.750067 2.166485 1.092110 2.154491 36 H 8.144693 5.732895 5.869242 4.953815 5.683894 37 H 8.579049 6.487967 6.781133 6.303483 7.067064 38 H 10.039360 8.262496 8.510294 8.263389 8.882963 39 H 8.601728 7.243072 6.914355 7.064438 7.216396 40 H 6.851586 5.129197 4.619209 4.608384 4.789562 41 H 3.912891 3.807843 2.725422 3.871200 3.833219 42 H 5.363176 6.108941 5.433882 6.185481 6.094046 43 H 4.887300 5.066469 4.698352 5.102208 5.371877 44 H 2.733674 1.090367 2.190344 2.807923 4.226842 45 H 3.309028 1.090313 2.180507 2.761873 4.198641 46 H 6.023501 4.220529 2.781806 2.169513 1.092035 47 H 6.795376 4.715382 3.510901 2.171524 1.092346 48 H 5.800525 4.242373 2.824848 2.173991 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431300 0.000000 18 C 2.226556 1.365996 0.000000 19 C 7.734891 6.613653 5.702185 0.000000 20 C 3.596575 2.537512 1.474678 4.227588 0.000000 21 C 4.716938 3.034765 2.503549 3.719573 1.400254 22 C 5.972918 4.411623 3.775462 2.453536 2.420881 23 C 6.316443 5.202717 4.266763 1.435429 2.792159 24 C 5.538491 4.939359 3.764803 2.453790 2.421013 25 C 4.155880 3.756648 2.486858 3.720103 1.399867 26 C 3.866657 6.243149 5.748612 10.258983 6.749675 27 C 4.882237 7.240947 6.555053 10.498541 7.364207 28 C 6.137911 8.534812 7.909091 11.834399 8.745728 29 C 6.585760 8.991431 8.551407 12.879913 9.539376 30 C 5.874199 8.214133 7.955382 12.694219 9.079996 31 C 4.527800 6.848314 6.598263 11.451473 7.747402 32 H 6.812130 8.021355 7.119070 8.896156 7.199003 33 H 5.697790 7.609077 7.193463 11.235039 8.049812 34 H 2.452955 4.195272 3.175520 7.072128 3.772388 35 H 2.120050 4.267304 4.329120 9.790058 5.699097 36 H 3.489705 1.079781 2.208780 6.611381 2.940062 37 H 4.822893 2.753548 2.729229 4.584729 2.161144 38 H 6.859517 5.077116 4.648612 2.675362 3.403674 39 H 6.179931 5.875699 4.633382 2.675769 3.403980 40 H 3.778669 4.023044 2.686515 4.593599 2.150941 41 H 4.904158 7.143548 6.283604 9.740636 6.905696 42 H 7.650950 10.059241 9.629250 13.898572 10.611277 43 H 6.517794 8.773202 8.654905 13.585965 9.854594 44 H 3.356360 5.095743 4.951325 9.788059 6.059584 45 H 2.579435 3.930860 3.509060 8.030066 4.423432 46 H 2.771795 4.805767 4.202375 8.590541 5.102853 47 H 2.697442 4.501059 4.416725 9.468529 5.611712 48 H 3.440365 5.716477 5.412497 10.249713 6.538497 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789247 2.426714 1.399142 0.000000 25 C 2.414406 2.789166 2.407566 1.386119 0.000000 26 C 8.005985 9.042563 8.998220 7.904919 6.702728 27 C 8.679058 9.581335 9.337867 8.132067 7.056880 28 C 10.062257 10.964639 10.698389 9.472444 8.421670 29 C 10.818446 11.820515 11.681135 10.510653 9.378380 30 C 10.293880 11.396493 11.419703 10.343323 9.121426 31 C 8.937391 10.064438 10.147827 9.122079 7.867778 32 H 7.957306 8.390932 8.115125 7.366209 6.877914 33 H 9.046971 10.005328 10.067669 9.182928 8.135475 34 H 5.091805 5.978467 5.818418 4.709330 3.526920 35 H 6.793396 8.061484 8.385729 7.534701 6.162453 36 H 2.942605 4.261961 5.272396 5.281516 4.281322 37 H 1.084397 2.133400 3.385690 3.873408 3.401990 38 H 2.146845 1.083863 2.157589 3.408494 3.873003 39 H 3.873221 3.408602 2.157026 1.083982 2.147632 40 H 3.395698 3.872717 3.390747 2.142441 1.083568 41 H 8.239233 9.026581 8.651177 7.392635 6.419288 42 H 11.896448 12.887372 12.719988 11.529860 10.419513 43 H 11.021478 12.176263 12.282828 11.252785 9.998149 44 H 6.996940 8.149277 8.469601 7.717667 6.493501 45 H 5.341786 6.429236 6.724764 6.024374 4.851616 46 H 6.461585 7.448746 7.319141 6.159495 4.928004 47 H 6.817022 7.974611 8.117525 7.145068 5.828694 48 H 7.844120 8.946262 8.938105 7.824722 6.542638 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405788 1.385309 0.000000 29 C 2.825208 2.428904 1.384948 0.000000 30 C 2.443013 2.785966 2.380732 1.390397 0.000000 31 C 1.394881 2.378961 2.720498 2.394065 1.384305 32 H 5.559892 5.492884 6.270378 7.037803 7.091240 33 H 3.049902 3.543613 3.918410 3.899935 3.446087 34 H 3.196763 3.609147 4.993489 5.876980 5.634920 35 H 2.758475 4.040183 4.998721 5.055772 4.099532 36 H 7.296800 8.316141 9.604973 10.031227 9.209450 37 H 8.304666 9.118448 10.487270 11.129081 10.480188 38 H 10.013891 10.597477 11.981661 12.807408 12.337665 39 H 8.131964 8.174676 9.462001 10.593012 10.567306 40 H 5.898285 6.137645 7.480703 8.486309 8.320374 41 H 2.146035 1.081634 2.145994 3.402902 3.867494 42 H 3.908188 3.404879 2.147696 1.083162 2.162228 43 H 3.410119 3.868859 3.377266 2.162205 1.083386 44 H 2.752634 3.992852 4.928400 4.987661 4.058983 45 H 3.461346 4.469126 5.690044 6.121623 5.430948 46 H 3.332438 3.678503 4.770744 5.476172 5.248317 47 H 4.010176 4.743035 5.666758 5.989939 5.425478 48 H 2.668753 3.205909 3.956699 4.270931 3.875591 31 32 33 34 35 31 C 0.000000 32 H 6.399972 0.000000 33 H 2.983991 4.162717 0.000000 34 H 4.434758 5.025331 4.939851 0.000000 35 H 2.823892 7.125659 4.718046 3.490867 0.000000 36 H 7.845976 8.835424 8.537887 5.235505 5.212379 37 H 9.101535 8.415089 9.218621 5.622285 6.806295 38 H 10.990972 9.137426 10.837061 6.999192 8.928252 39 H 9.422533 7.414038 9.463092 4.995950 8.072188 40 H 7.124739 6.524905 7.563246 2.752347 5.623861 41 H 3.367020 5.154789 4.126577 3.169574 4.522673 42 H 3.386794 7.796244 4.661926 6.930398 6.063057 43 H 2.135599 7.883799 3.961912 6.556488 4.572229 44 H 2.821631 5.161006 2.696180 3.633694 2.562671 45 H 4.113824 4.605383 3.796696 2.539886 3.070269 46 H 4.258968 7.389855 6.180265 2.647803 3.061398 47 H 4.432645 8.586491 6.758279 3.888987 2.512457 48 H 3.076742 7.833384 5.640864 3.742809 2.474044 36 37 38 39 40 36 H 0.000000 37 H 2.336550 0.000000 38 H 4.726871 2.457375 0.000000 39 H 6.291882 4.957349 4.303487 0.000000 40 H 4.747517 4.298112 4.956563 2.472103 0.000000 41 H 8.219285 8.790128 10.065034 7.332755 5.455349 42 H 11.095153 12.212152 13.878772 11.571452 9.507741 43 H 9.719472 11.124090 13.085669 11.529162 9.238619 44 H 5.985833 7.000334 8.945479 8.242336 6.075923 45 H 4.836374 5.447480 7.241249 6.598907 4.561284 46 H 5.816629 6.899064 8.475681 6.380762 4.040684 47 H 5.393033 7.007416 8.908422 7.556095 5.157912 48 H 6.714301 8.125829 9.936760 8.085755 5.700217 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950472 2.518488 0.000000 44 H 4.475670 5.984608 4.538780 0.000000 45 H 4.538496 7.176789 6.087501 1.771947 0.000000 46 H 3.518133 6.436049 6.082738 4.762091 4.411309 47 H 4.911933 6.909390 6.005890 4.906877 4.852993 48 H 3.563927 5.172164 4.573777 4.424120 4.756233 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729728 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4726462728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4301902854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000043 0.000011 -0.000007 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3634 726. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 3634 726. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000001586 0.000001457 0.000003882 2 9 -0.000001808 0.000001546 0.000001899 3 9 -0.000001592 -0.000001005 -0.000000863 4 8 -0.000003108 -0.000001540 -0.000000077 5 7 -0.000001641 0.000001827 0.000000282 6 7 0.000000890 -0.000001016 -0.000001169 7 7 0.000002737 -0.000000343 0.000000019 8 7 -0.000000133 0.000000571 -0.000000456 9 7 -0.000002622 -0.000001296 -0.000004521 10 6 0.000003766 -0.000002980 -0.000001630 11 6 0.000002616 -0.000003246 -0.000000116 12 6 0.000000877 -0.000000481 0.000001265 13 6 0.000000794 0.000003105 -0.000002458 14 6 0.000000712 0.000001487 -0.000000550 15 6 0.000001019 -0.000000026 0.000001349 16 6 0.000000110 0.000000427 -0.000003424 17 6 0.000001457 -0.000000056 0.000001533 18 6 -0.000002924 0.000001541 0.000001944 19 6 0.000006184 -0.000006115 0.000002943 20 6 0.000000700 -0.000000482 0.000000634 21 6 0.000002620 0.000000025 -0.000003615 22 6 -0.000000882 -0.000000174 -0.000000951 23 6 -0.000003606 -0.000001199 -0.000000082 24 6 0.000000847 -0.000001075 -0.000003175 25 6 -0.000004093 0.000001827 0.000000628 26 6 -0.000001322 0.000000215 0.000005303 27 6 0.000000653 -0.000000877 -0.000002615 28 6 -0.000001886 0.000000724 -0.000000294 29 6 -0.000000634 0.000001030 0.000001890 30 6 0.000000995 0.000001935 -0.000004961 31 6 0.000000361 0.000000979 0.000002822 32 1 0.000001902 -0.000001899 -0.000000423 33 1 0.000000815 -0.000000285 0.000000660 34 1 0.000002241 -0.000001776 0.000001280 35 1 -0.000000017 0.000003390 0.000000766 36 1 0.000000203 0.000001629 -0.000000389 37 1 0.000000782 -0.000000043 0.000000279 38 1 0.000001424 -0.000001764 -0.000001240 39 1 -0.000001139 -0.000002966 -0.000001047 40 1 -0.000001278 -0.000001790 -0.000000932 41 1 -0.000001220 -0.000000920 -0.000000669 42 1 -0.000001179 0.000000725 0.000000683 43 1 -0.000000241 0.000002031 0.000001147 44 1 0.000001762 0.000001392 0.000001178 45 1 0.000001627 0.000000762 0.000001881 46 1 -0.000003176 0.000001081 -0.000000617 47 1 -0.000003059 0.000001079 0.000001052 48 1 -0.000002120 0.000002566 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006184 RMS 0.000001949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005400 RMS 0.000000994 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 DE= 7.28D-10 DEPred=-1.94D-11 R=-3.75D+01 Trust test=-3.75D+01 RLast= 3.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00091 0.00154 0.00234 0.00358 Eigenvalues --- 0.00592 0.00650 0.00738 0.00805 0.01044 Eigenvalues --- 0.01317 0.01442 0.01551 0.01700 0.01744 Eigenvalues --- 0.01879 0.01959 0.01989 0.02055 0.02082 Eigenvalues --- 0.02130 0.02162 0.02185 0.02241 0.02254 Eigenvalues --- 0.02351 0.02419 0.02483 0.02535 0.02653 Eigenvalues --- 0.02736 0.03194 0.03394 0.03855 0.04351 Eigenvalues --- 0.04562 0.04804 0.04949 0.05016 0.05158 Eigenvalues --- 0.05399 0.05451 0.05677 0.06257 0.06491 Eigenvalues --- 0.07177 0.07786 0.08153 0.08447 0.10554 Eigenvalues --- 0.10821 0.11501 0.12472 0.12997 0.13546 Eigenvalues --- 0.13700 0.13987 0.14098 0.14557 0.15005 Eigenvalues --- 0.15327 0.15560 0.15823 0.15865 0.16009 Eigenvalues --- 0.16524 0.16887 0.17447 0.17754 0.18084 Eigenvalues --- 0.19487 0.20233 0.20834 0.21420 0.21486 Eigenvalues --- 0.22045 0.22082 0.22289 0.22788 0.22996 Eigenvalues --- 0.23234 0.23815 0.24786 0.25063 0.25169 Eigenvalues --- 0.26164 0.26989 0.27920 0.28449 0.28801 Eigenvalues --- 0.30618 0.30706 0.32174 0.32685 0.33517 Eigenvalues --- 0.33795 0.34073 0.34381 0.34706 0.35002 Eigenvalues --- 0.35066 0.35136 0.35253 0.35337 0.35454 Eigenvalues --- 0.35570 0.35670 0.35730 0.35897 0.36172 Eigenvalues --- 0.36433 0.36843 0.37059 0.38207 0.38879 Eigenvalues --- 0.39694 0.41006 0.41739 0.42311 0.43121 Eigenvalues --- 0.44354 0.45087 0.45385 0.46131 0.47080 Eigenvalues --- 0.47342 0.48523 0.49041 0.49766 0.50271 Eigenvalues --- 0.50696 0.51569 0.53081 0.53971 0.59395 Eigenvalues --- 0.60717 0.63049 1.24491 Eigenvalue 1 is 1.82D-09 Eigenvector: D73 D75 D74 D63 D67 1 0.31564 0.27066 0.23391 -0.21772 -0.19328 D76 D65 D64 D12 D37 1 0.18892 -0.18112 -0.16395 -0.15515 0.13988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 194 193 192 191 190 RFO step: Lambda=-4.81749145D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02084 0.69769 0.19738 0.07062 0.01347 Iteration 1 RMS(Cart)= 0.00013271 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 3.27538 0.00000 0.00000 0.00001 0.00001 3.27539 R2 3.24657 0.00000 0.00000 0.00002 0.00002 3.24658 R3 2.55984 0.00000 0.00000 0.00000 0.00001 2.55985 R4 2.54148 0.00000 0.00000 -0.00001 -0.00001 2.54147 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00001 0.00001 1.84112 R7 2.55559 0.00000 0.00000 0.00001 0.00001 2.55560 R8 2.54012 0.00000 0.00000 0.00001 0.00001 2.54013 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49455 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 -0.00001 -0.00001 2.49730 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 -0.00002 -0.00002 2.60714 R15 2.19182 0.00000 0.00000 0.00000 -0.00001 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00001 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00002 2.93580 R19 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00001 2.06040 R21 2.95522 0.00000 0.00000 -0.00001 -0.00002 2.95521 R22 2.88414 0.00000 -0.00001 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00003 0.00003 2.90173 R24 2.84684 0.00000 0.00000 0.00001 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06365 0.00000 0.00000 0.00000 -0.00001 2.06364 R27 2.06423 0.00000 0.00000 0.00000 0.00001 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71257 0.00000 0.00001 -0.00001 0.00000 2.71257 R33 2.64610 0.00000 -0.00001 0.00000 -0.00001 2.64609 R34 2.64536 0.00000 -0.00001 0.00003 0.00002 2.64538 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 -0.00002 -0.00002 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00001 0.00001 2.64400 R40 2.61939 0.00000 0.00000 -0.00002 -0.00001 2.61937 R41 2.04843 0.00000 0.00000 0.00001 0.00001 2.04843 R42 2.04765 0.00000 0.00000 -0.00001 0.00000 2.04764 R43 2.63380 0.00000 0.00001 0.00000 0.00001 2.63381 R44 2.63594 0.00000 0.00000 -0.00001 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 -0.00001 2.61785 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04399 R47 2.61717 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62747 0.00000 0.00000 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00001 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00001 -0.00001 0.00000 1.56332 A2 1.86060 0.00001 0.00002 0.00001 0.00003 1.86063 A3 1.91280 0.00000 0.00000 0.00000 -0.00001 1.91279 A4 2.11300 0.00000 0.00000 0.00001 0.00001 2.11301 A5 2.25552 0.00000 0.00000 -0.00001 -0.00001 2.25551 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00001 0.00001 1.78573 A8 1.95766 0.00000 0.00000 0.00002 0.00002 1.95768 A9 2.00893 0.00000 0.00000 -0.00001 -0.00001 2.00892 A10 2.12277 0.00000 0.00000 0.00001 0.00001 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 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 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 -0.00001 0.00002 0.00002 1.95451 A16 1.90064 0.00000 -0.00001 0.00000 0.00000 1.90064 A17 1.86029 0.00000 0.00000 0.00001 0.00001 1.86030 A18 1.93134 0.00000 0.00000 -0.00002 -0.00002 1.93132 A19 1.91786 0.00000 0.00001 -0.00002 -0.00001 1.91785 A20 1.89708 0.00000 0.00000 0.00000 0.00001 1.89709 A21 1.91353 0.00000 0.00000 -0.00001 -0.00001 1.91352 A22 1.92945 0.00000 0.00000 0.00000 -0.00001 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.91501 0.00000 0.00000 0.00001 0.00001 1.91502 A25 1.90809 0.00000 0.00001 0.00001 0.00002 1.90810 A26 1.92755 0.00000 -0.00001 -0.00001 -0.00002 1.92753 A27 1.94412 0.00000 0.00000 -0.00003 -0.00002 1.94410 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88491 0.00000 -0.00001 0.00001 0.00000 1.88491 A30 1.91483 0.00000 0.00000 0.00002 0.00002 1.91485 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 -0.00001 -0.00001 1.88994 A33 1.92285 0.00000 0.00001 -0.00001 0.00000 1.92285 A34 1.92530 0.00000 0.00000 0.00001 0.00001 1.92531 A35 1.92878 0.00000 -0.00001 0.00001 0.00000 1.92879 A36 1.89866 0.00000 0.00000 -0.00001 -0.00001 1.89865 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 -0.00001 -0.00001 -0.00002 1.98477 A40 2.14639 0.00000 0.00000 0.00001 0.00001 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92596 A43 2.10973 0.00000 -0.00001 0.00000 -0.00001 2.10973 A44 2.24728 0.00000 0.00001 0.00000 0.00000 2.24729 A45 1.99294 0.00000 0.00000 -0.00001 0.00000 1.99294 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20843 0.00000 0.00000 0.00001 0.00002 2.20845 A48 2.11336 0.00000 0.00000 0.00001 0.00001 2.11337 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07939 0.00000 0.00000 0.00000 -0.00001 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00001 0.00001 2.08794 A55 2.09920 0.00000 0.00000 -0.00001 -0.00001 2.09920 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00001 -0.00001 0.00000 2.09184 A58 2.09286 0.00000 -0.00001 0.00001 0.00000 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09957 0.00000 0.00001 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13975 0.00000 0.00001 -0.00001 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00001 0.00001 2.08885 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00001 0.00001 2.06891 A73 2.07604 0.00000 0.00000 -0.00001 -0.00001 2.07602 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00000 0.00000 0.00000 2.11827 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00002 0.00002 3.14152 A85 3.14190 0.00000 -0.00001 -0.00005 -0.00006 3.14184 D1 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00025 D2 3.12760 0.00000 0.00001 -0.00003 -0.00002 3.12758 D3 0.00806 0.00000 0.00001 0.00001 0.00002 0.00807 D4 -3.11311 0.00000 0.00001 -0.00001 0.00001 -3.11310 D5 1.26452 0.00000 -0.00004 -0.00004 -0.00008 1.26444 D6 -0.84892 0.00000 -0.00004 -0.00004 -0.00009 -0.84900 D7 -2.94997 0.00000 -0.00002 -0.00004 -0.00006 -2.95003 D8 0.00507 0.00000 0.00001 0.00001 0.00002 0.00508 D9 3.08672 0.00000 -0.00005 -0.00006 -0.00011 3.08661 D10 -0.00607 0.00000 -0.00002 0.00000 -0.00001 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08137 0.00000 0.00005 0.00008 0.00013 -3.08124 D13 0.06774 0.00000 0.00007 0.00007 0.00014 0.06788 D14 -1.58260 0.00000 0.00000 0.00004 0.00004 -1.58255 D15 2.55896 0.00000 0.00001 0.00005 0.00006 2.55902 D16 0.51526 0.00000 0.00001 0.00004 0.00005 0.51530 D17 1.48608 0.00000 -0.00007 -0.00004 -0.00011 1.48596 D18 -0.65555 0.00000 -0.00007 -0.00003 -0.00010 -0.65565 D19 -2.69925 0.00000 -0.00007 -0.00004 -0.00011 -2.69936 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00002 -0.00263 D21 3.13202 0.00000 -0.00003 0.00000 -0.00003 3.13199 D22 -0.00085 0.00000 -0.00001 0.00002 0.00001 -0.00084 D23 -3.13536 0.00000 0.00002 0.00000 0.00002 -3.13534 D24 0.00410 0.00000 0.00001 -0.00001 0.00000 0.00411 D25 3.13783 0.00000 0.00000 -0.00001 -0.00001 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13581 0.00000 -0.00002 0.00003 0.00001 -3.13580 D28 0.01515 0.00000 0.00001 0.00000 0.00001 0.01516 D29 -3.13629 0.00000 0.00000 0.00002 0.00001 -3.13628 D30 0.95267 0.00000 0.00005 -0.00004 0.00001 0.95267 D31 3.07480 0.00000 0.00005 -0.00005 0.00000 3.07480 D32 -1.09207 0.00000 0.00004 -0.00005 0.00000 -1.09207 D33 3.07677 0.00000 0.00004 -0.00004 0.00000 3.07677 D34 -1.08429 0.00000 0.00004 -0.00004 0.00000 -1.08429 D35 1.03203 0.00000 0.00003 -0.00004 -0.00001 1.03202 D36 -1.11128 0.00000 0.00005 -0.00006 -0.00001 -1.11129 D37 1.01085 0.00000 0.00005 -0.00007 -0.00001 1.01084 D38 3.12717 0.00000 0.00004 -0.00006 -0.00002 3.12715 D39 -1.04233 0.00000 0.00000 -0.00003 -0.00003 -1.04236 D40 1.08946 0.00000 0.00000 -0.00002 -0.00002 1.08944 D41 -3.13059 0.00000 -0.00001 -0.00002 -0.00002 -3.13062 D42 3.12830 0.00000 -0.00001 -0.00002 -0.00003 3.12828 D43 -1.02309 0.00000 -0.00001 -0.00001 -0.00002 -1.02311 D44 1.04004 0.00000 -0.00001 -0.00001 -0.00002 1.04002 D45 1.02374 0.00000 -0.00001 -0.00003 -0.00004 1.02369 D46 -3.12766 0.00000 -0.00001 -0.00002 -0.00003 -3.12769 D47 -1.06453 0.00000 -0.00002 -0.00002 -0.00004 -1.06457 D48 -0.02881 0.00000 0.00003 -0.00004 -0.00001 -0.02882 D49 -3.13848 0.00000 -0.00001 0.00000 0.00000 -3.13849 D50 2.04342 0.00000 0.00004 -0.00004 -0.00001 2.04341 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13107 0.00000 0.00003 -0.00003 0.00001 -2.13107 D53 1.04244 0.00000 0.00000 0.00001 0.00001 1.04245 D54 1.00709 0.00000 -0.00004 -0.00003 -0.00008 1.00702 D55 3.10355 0.00000 -0.00004 -0.00005 -0.00008 3.10347 D56 -1.08912 0.00000 -0.00004 -0.00003 -0.00008 -1.08920 D57 -1.13150 0.00000 -0.00004 -0.00004 -0.00008 -1.13157 D58 0.96496 0.00000 -0.00003 -0.00005 -0.00008 0.96488 D59 3.05548 0.00000 -0.00004 -0.00003 -0.00008 3.05540 D60 3.08507 0.00000 -0.00005 -0.00004 -0.00008 3.08498 D61 -1.10166 0.00000 -0.00004 -0.00005 -0.00009 -1.10175 D62 0.98885 0.00000 -0.00005 -0.00004 -0.00008 0.98877 D63 2.36968 0.00000 0.00001 0.00010 0.00011 2.36980 D64 -0.78753 0.00000 0.00003 0.00007 0.00011 -0.78742 D65 -1.76456 0.00000 0.00002 0.00008 0.00010 -1.76446 D66 1.36141 0.00000 0.00004 0.00006 0.00009 1.36150 D67 0.30964 0.00000 0.00003 0.00009 0.00011 0.30976 D68 -2.84757 0.00000 0.00004 0.00006 0.00011 -2.84746 D69 -0.01465 0.00000 -0.00001 -0.00001 -0.00002 -0.01466 D70 3.13764 0.00000 0.00000 -0.00002 -0.00002 3.13761 D71 3.10446 0.00000 -0.00001 0.00001 -0.00001 3.10446 D72 -0.02644 0.00000 -0.00001 -0.00001 -0.00001 -0.02645 D73 2.83202 0.00000 -0.00004 -0.00014 -0.00018 2.83184 D74 -0.30735 0.00000 -0.00005 -0.00010 -0.00014 -0.30750 D75 -0.32076 0.00000 -0.00005 -0.00012 -0.00017 -0.32093 D76 2.82306 0.00000 -0.00006 -0.00008 -0.00014 2.82292 D77 3.13261 0.00000 -0.00002 0.00004 0.00002 3.13263 D78 -0.02753 0.00000 0.00000 0.00001 0.00001 -0.02752 D79 -0.01119 0.00000 -0.00001 0.00000 -0.00001 -0.01120 D80 3.11185 0.00000 0.00001 -0.00003 -0.00002 3.11183 D81 -3.13625 0.00000 0.00001 -0.00005 -0.00004 -3.13629 D82 -0.00115 0.00000 -0.00001 -0.00006 -0.00007 -0.00122 D83 0.00753 0.00000 0.00000 -0.00001 -0.00001 0.00752 D84 -3.14056 0.00000 -0.00002 -0.00002 -0.00004 -3.14060 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13920 0.00000 0.00001 -0.00002 -0.00001 3.13918 D87 -3.11602 0.00000 -0.00001 0.00003 0.00002 -3.11600 D88 0.01590 0.00000 0.00000 0.00001 0.00001 0.01591 D89 3.13798 0.00000 -0.00001 -0.00002 -0.00003 3.13795 D90 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 D91 0.00604 0.00000 -0.00002 0.00001 -0.00001 0.00603 D92 -3.13154 0.00000 -0.00001 0.00004 0.00003 -3.13152 D93 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D94 0.00316 0.00000 0.00002 0.00005 0.00007 0.00322 D95 -0.00401 0.00000 0.00000 -0.00002 -0.00003 -0.00403 D96 3.14074 0.00000 0.00001 0.00002 0.00003 3.14077 D97 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 D98 -3.13509 0.00000 0.00003 0.00003 0.00006 -3.13504 D99 3.13842 0.00000 -0.00002 -0.00001 -0.00003 3.13839 D100 0.00334 0.00000 0.00001 -0.00001 0.00000 0.00334 D101 -3.10965 0.00000 -0.00001 0.00003 0.00002 -3.10962 D102 0.02722 0.00000 -0.00001 0.00001 0.00000 0.02722 D103 0.00174 0.00000 0.00002 0.00000 0.00001 0.00176 D104 3.13860 0.00000 0.00002 -0.00002 0.00000 3.13860 D105 -0.02214 0.00000 0.00000 -0.00003 -0.00003 -0.02217 D106 3.10871 0.00000 0.00001 -0.00004 -0.00003 3.10868 D107 -3.13277 0.00000 -0.00003 0.00001 -0.00002 -3.13279 D108 -0.00192 0.00000 -0.00002 0.00000 -0.00002 -0.00194 D109 3.13916 0.00000 0.00000 0.00004 0.00005 3.13921 D110 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00042 D111 0.00233 0.00000 0.00000 0.00006 0.00006 0.00240 D112 -3.13726 0.00000 0.00000 0.00003 0.00003 -3.13723 D113 -3.14040 0.00000 -0.00002 -0.00004 -0.00006 -3.14047 D114 0.00064 0.00000 -0.00001 -0.00003 -0.00004 0.00060 D115 -0.00081 0.00000 -0.00002 -0.00001 -0.00003 -0.00084 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00067 0.00000 0.00002 0.00001 0.00002 0.00070 D118 3.14115 0.00000 0.00001 0.00003 0.00005 3.14119 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00002 0.00002 0.00014 D121 3.13175 0.00000 0.00001 -0.00001 0.00000 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00875 0.00000 0.00002 -0.00004 -0.00002 -0.00877 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 0.000777 0.000006 NO RMS Displacement 0.000133 0.000004 NO Predicted change in Energy=-8.333805D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993024 7.927546 6.677216 2 9 0 -2.006971 10.812367 2.835654 3 9 0 2.412087 9.469340 -0.000031 4 8 0 1.072909 8.393381 4.471305 5 7 0 1.117268 11.169682 5.084499 6 7 0 2.151837 10.906458 5.914721 7 7 0 2.699690 12.550787 4.462376 8 7 0 -0.511473 7.358204 6.486240 9 7 0 3.790018 4.282260 11.978507 10 6 0 3.071593 11.759216 5.503135 11 6 0 1.464066 12.145322 4.227366 12 6 0 -0.104891 10.396142 5.145355 13 6 0 -0.064526 9.169013 4.193475 14 6 0 -1.365268 8.319488 4.372178 15 6 0 -1.373859 7.104320 3.433484 16 6 0 -1.499480 7.859308 5.800365 17 6 0 -2.209370 7.235479 8.040491 18 6 0 -0.891034 7.007023 7.765306 19 6 0 2.997984 4.744481 11.268364 20 6 0 0.109629 6.428932 8.681363 21 6 0 -0.108395 6.398453 10.064198 22 6 0 0.832891 5.843688 10.916319 23 6 0 2.017580 5.316294 10.389557 24 6 0 2.251306 5.349007 9.010458 25 6 0 1.300564 5.902580 8.167279 26 6 0 0.062463 9.652351 2.751392 27 6 0 1.188001 9.325398 1.997200 28 6 0 1.313323 9.799632 0.701643 29 6 0 0.353049 10.600265 0.105864 30 6 0 -0.775502 10.932596 0.846892 31 6 0 -0.899219 10.457746 2.141313 32 1 0 4.042706 11.816488 5.974164 33 1 0 0.794560 12.524795 3.468948 34 1 0 0.904520 7.946427 5.320475 35 1 0 -2.219852 8.957114 4.135881 36 1 0 -2.757898 7.021785 8.945685 37 1 0 -1.011565 6.825568 10.485837 38 1 0 0.658346 5.825589 11.985882 39 1 0 3.170020 4.940525 8.605332 40 1 0 1.475331 5.924191 7.098118 41 1 0 1.961287 8.705357 2.430215 42 1 0 0.485587 10.953809 -0.909360 43 1 0 -1.558806 11.555880 0.432553 44 1 0 -0.946199 11.045190 4.900722 45 1 0 -0.210336 10.061427 6.177652 46 1 0 -0.494689 6.482386 3.614570 47 1 0 -2.270462 6.502955 3.599883 48 1 0 -1.365157 7.426765 2.389921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904293 0.000000 3 F 8.728000 5.419678 0.000000 4 O 4.649178 4.244114 4.789982 0.000000 5 N 5.471991 3.865986 5.515448 2.843557 0.000000 6 N 5.993739 5.175441 6.092399 3.092424 1.352363 7 N 7.660735 5.274561 5.430571 4.464361 2.190559 8 N 2.553178 5.243523 7.421308 2.764384 4.375504 9 N 9.348875 12.642751 13.125924 8.980094 10.104826 10 C 7.269094 5.814103 5.996942 4.048240 2.083792 11 C 6.607348 3.970104 5.092200 3.780154 1.344180 12 C 4.096569 3.020906 5.802511 2.419216 1.447667 13 C 4.035630 2.883987 4.879478 1.404476 2.488622 14 C 2.848931 2.997855 5.891247 2.441310 3.846296 15 C 3.717687 3.808917 5.631672 2.953883 5.045665 16 C 1.733261 4.215165 7.178939 2.944287 4.280001 17 C 1.718019 6.318656 9.539287 4.985297 5.939895 18 C 2.539618 6.326723 8.790567 4.077929 5.343008 19 C 8.191625 11.531670 12.232918 7.951126 9.113752 20 C 3.986089 7.607024 9.482194 4.744635 6.035518 21 C 4.704344 8.679808 10.819976 6.054393 7.004590 22 C 6.078658 9.902007 11.610595 6.935182 7.902987 23 C 6.760641 10.171789 11.195846 6.736956 7.950871 24 C 6.292525 9.279516 9.909183 5.591131 7.111923 25 C 4.975507 7.966933 8.981215 4.462751 6.105693 26 C 5.265267 2.373877 3.622783 2.358836 2.976289 27 C 6.429425 3.622420 2.346921 2.646336 3.596916 28 C 7.599789 4.074799 1.344888 4.030594 4.596183 29 C 7.843615 3.614753 2.351562 4.944250 5.069031 30 C 6.923901 2.342253 3.608202 4.795894 4.647161 31 C 5.600030 1.354615 4.065347 3.685071 3.638051 32 H 8.069674 6.888911 6.622615 4.774509 3.125387 33 H 6.765610 3.343957 4.897552 4.260373 2.133186 34 H 4.126978 4.781708 5.735836 0.974276 3.238876 35 H 2.848892 2.275494 6.230811 3.357467 4.114815 36 H 2.453903 7.229445 10.618150 6.047846 6.865181 37 H 4.432395 8.683933 11.343031 6.555735 7.251048 38 H 6.777364 10.756326 12.649689 7.951999 8.740653 39 H 7.114987 9.724657 9.753815 5.780162 7.443954 40 H 4.914956 7.361338 7.989325 3.627533 5.630102 41 H 6.571697 4.511203 2.587081 2.247797 3.718936 42 H 8.877788 4.500886 2.596523 5.987678 6.030918 43 H 7.363260 2.555104 4.506526 5.765313 5.380625 44 H 4.130995 2.333228 6.146444 3.360548 2.075372 45 H 3.542085 3.867914 6.737317 2.709375 2.045909 46 H 4.208321 4.652143 5.516936 2.615963 5.170090 47 H 3.467209 4.384576 6.609469 3.938428 5.954758 48 H 4.613202 3.474608 4.914423 3.348234 5.237615 6 7 8 9 10 6 N 0.000000 7 N 2.261253 0.000000 8 N 4.473249 6.431991 0.000000 9 N 9.128699 11.227181 7.624254 0.000000 10 C 1.320057 1.359440 5.759666 9.917230 0.000000 11 C 2.203402 1.321514 5.649935 11.283527 2.088255 12 C 2.438271 3.602031 3.345496 9.962019 3.475057 13 C 3.300556 4.376025 2.955598 9.967176 4.273126 14 C 4.630538 5.868213 2.474326 10.036555 5.726825 15 C 5.748332 6.878694 3.182371 10.375310 6.761179 16 C 4.757133 6.436865 1.302953 8.885015 6.016007 17 C 6.084004 8.071820 2.305127 7.760292 7.402090 18 C 5.281034 7.384847 1.379639 6.862044 6.588108 19 C 8.206547 10.360930 6.482017 1.159858 9.080186 20 C 5.645632 7.873080 2.463307 5.387451 6.876503 21 C 6.530614 8.781627 3.726309 4.831198 7.723561 22 C 7.237903 9.493340 4.871003 3.508689 8.325132 23 C 7.161852 9.377347 5.079507 2.595289 8.154711 24 C 6.362291 8.529463 4.247528 3.509260 7.352888 25 C 5.553151 7.738380 2.868486 4.832006 6.673409 26 C 3.993108 4.275906 4.420588 11.308059 4.589753 27 C 4.333093 4.331909 5.187441 11.481735 4.665079 28 C 5.394844 4.861479 6.538502 12.796213 5.475929 29 C 6.088695 5.318878 7.208853 13.881268 6.153388 30 C 5.852596 5.269462 6.681934 13.747138 6.096231 31 C 4.873283 4.766582 5.351252 12.525811 5.363116 32 H 2.099303 2.151369 6.393673 9.637457 1.080837 33 H 3.231566 2.148743 6.124005 12.219851 3.147842 34 H 3.266606 5.015886 1.926148 8.129059 4.389411 35 H 5.106454 6.101064 3.316513 10.930672 6.141705 36 H 6.955784 8.969682 3.347906 7.718693 8.263012 37 H 6.896077 9.101298 4.065780 5.634862 8.114208 38 H 8.056348 10.295558 5.827817 3.491316 9.113600 39 H 6.623326 8.677637 4.887649 3.492280 7.491853 40 H 5.165373 7.235881 2.525506 5.645521 6.256160 41 H 4.125886 4.411604 4.937682 10.680727 4.472322 42 H 7.024721 6.025623 8.283562 14.883748 6.961048 43 H 6.651675 5.946772 7.440733 14.656893 6.869697 44 H 3.262708 3.968813 4.036919 10.874925 4.124970 45 H 2.522512 4.196109 2.737394 9.113261 3.756130 46 H 5.645104 6.910016 3.002304 9.651669 6.643039 47 H 6.656278 7.875442 3.486625 10.576495 7.732282 48 H 6.074678 6.861024 4.184890 11.331581 6.938802 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346066 1.553561 0.000000 14 C 4.760579 2.549284 1.563828 0.000000 15 C 5.839158 3.921336 2.560253 1.535530 0.000000 16 C 5.443055 2.968071 2.521214 1.506485 2.487552 17 C 7.220846 4.774980 4.810243 3.917155 4.683993 18 C 6.668256 4.355260 4.256206 3.668893 4.359732 19 C 10.329618 8.891588 8.888729 8.909322 9.277240 20 C 7.372226 5.318658 5.261133 4.931389 5.495190 21 C 8.340728 6.338497 6.491789 6.137524 6.787195 22 C 9.211464 7.410013 7.553793 7.333981 7.902642 23 C 9.214912 7.603380 7.587493 7.528060 7.942660 24 C 8.347911 6.779694 6.569540 6.589158 6.879359 25 C 7.383866 5.594589 5.322046 5.229808 5.568261 26 C 3.218368 2.512427 1.526219 2.538087 3.003453 27 C 3.605804 3.567764 2.533161 3.629264 3.682285 28 C 4.237417 4.702524 3.806447 4.778964 4.684934 29 C 4.539641 5.064370 4.351025 5.133809 5.126100 30 C 4.232490 4.383411 3.849068 4.427618 4.658776 31 C 3.575562 3.107896 2.562989 3.125077 3.624977 32 H 3.131904 4.461711 5.200897 6.636381 7.615691 33 H 1.080479 2.854912 3.538961 4.813034 5.838224 34 H 4.374780 2.655312 1.924551 2.488048 3.075855 35 H 4.872811 2.750073 2.166483 1.092116 2.154510 36 H 8.144823 5.732996 5.869271 4.953829 5.683902 37 H 8.578869 6.487819 6.781035 6.303469 7.067152 38 H 10.039063 8.262281 8.510149 8.263355 8.883047 39 H 8.601510 7.242944 6.914253 7.064406 7.216429 40 H 6.851556 5.129204 4.619198 4.608384 4.789586 41 H 3.912843 3.807864 2.725433 3.871187 3.833154 42 H 5.363121 6.108946 5.433879 6.185463 6.093964 43 H 4.887310 5.066494 4.698355 5.102189 5.371795 44 H 2.733693 1.090370 2.190339 2.807923 4.226836 45 H 3.309056 1.090316 2.180510 2.761876 4.198658 46 H 6.023378 4.220513 2.781750 2.169520 1.092031 47 H 6.795347 4.715410 3.510893 2.171545 1.092348 48 H 5.800472 4.242391 2.824867 2.174005 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431310 0.000000 18 C 2.226564 1.365990 0.000000 19 C 7.734878 6.613680 5.702190 0.000000 20 C 3.596575 2.537517 1.474679 4.227593 0.000000 21 C 4.716936 3.034814 2.503555 3.719574 1.400249 22 C 5.972910 4.411669 3.775467 2.453532 2.420877 23 C 6.316432 5.202739 4.266767 1.435431 2.792162 24 C 5.538474 4.939356 3.764800 2.453797 2.421016 25 C 4.155876 3.756638 2.486861 3.720102 1.399877 26 C 3.866640 6.243161 5.748586 10.258814 6.749608 27 C 4.882217 7.240943 6.555021 10.498349 7.364132 28 C 6.137889 8.534807 7.909057 11.834197 8.745652 29 C 6.585747 8.991445 8.551385 12.879724 9.539311 30 C 5.874193 8.214166 7.955371 12.694055 9.079944 31 C 4.527787 6.848342 6.598246 11.451316 7.747346 32 H 6.812144 8.021459 7.119054 8.895688 7.198874 33 H 5.697798 7.609170 7.193451 11.234734 8.049718 34 H 2.452978 4.195264 3.175483 7.071946 3.772295 35 H 2.120052 4.267331 4.329126 9.790015 5.699087 36 H 3.489713 1.079780 2.208777 6.611439 2.940077 37 H 4.822895 2.753631 2.729238 4.584730 2.161139 38 H 6.859507 5.077174 4.648616 2.675356 3.403669 39 H 6.179916 5.875687 4.633381 2.675775 3.403988 40 H 3.778670 4.023005 2.686513 4.593597 2.150946 41 H 4.904144 7.143537 6.283571 9.740439 6.905621 42 H 7.650937 10.059254 9.629228 13.898376 10.611212 43 H 6.517789 8.773244 8.654899 13.585812 9.854549 44 H 3.356385 5.095846 4.951330 9.787868 6.059526 45 H 2.579451 3.930940 3.509043 8.029856 4.423344 46 H 2.771862 4.805835 4.202492 8.590672 5.102984 47 H 2.697449 4.501036 4.416747 9.468598 5.611751 48 H 3.440388 5.716487 5.412554 10.249800 6.538571 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407633 1.399682 0.000000 24 C 2.789246 2.426709 1.399147 0.000000 25 C 2.414406 2.789159 2.407564 1.386111 0.000000 26 C 8.005883 9.042428 8.998080 7.904790 6.702649 27 C 8.678946 9.581184 9.337707 8.131918 7.056786 28 C 10.062144 10.964484 10.698223 9.472290 8.421573 29 C 10.818345 11.820373 11.680983 10.510513 9.378297 30 C 10.293795 11.396371 11.419572 10.343203 9.121358 31 C 8.937302 10.064316 10.147698 9.121961 7.867709 32 H 7.957080 8.390599 8.114761 7.365901 6.877747 33 H 9.046808 10.005099 10.067428 9.182722 8.135361 34 H 5.091672 5.978303 5.818255 4.709182 3.526819 35 H 6.793374 8.061451 8.385694 7.534666 6.162441 36 H 2.942699 4.262051 5.272443 5.281525 4.281314 37 H 1.084399 2.133406 3.385690 3.873409 3.401993 38 H 2.146843 1.083863 2.157580 3.408489 3.872996 39 H 3.873223 3.408598 2.157031 1.083984 2.147629 40 H 3.395695 3.872708 3.390744 2.142432 1.083566 41 H 8.239119 9.026427 8.651014 7.392482 6.419191 42 H 11.896346 12.887227 12.719831 11.529716 10.419428 43 H 11.021403 12.176153 12.282707 11.252674 9.998089 44 H 6.996825 8.149122 8.469447 7.717542 6.493440 45 H 5.341630 6.429045 6.724585 6.024232 4.851541 46 H 6.461731 7.448889 7.319271 6.159598 4.928110 47 H 6.817098 7.974689 8.117582 7.145089 5.828703 48 H 7.844196 8.946341 8.938187 7.824793 6.542711 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405788 1.385305 0.000000 29 C 2.825209 2.428906 1.384952 0.000000 30 C 2.443017 2.785971 2.380734 1.390393 0.000000 31 C 1.394879 2.378963 2.720497 2.394064 1.384311 32 H 5.559863 5.492824 6.270304 7.037735 7.091214 33 H 3.049884 3.543583 3.918368 3.899883 3.446066 34 H 3.196783 3.609167 4.993506 5.877002 5.634947 35 H 2.758464 4.040180 4.998715 5.055770 4.099528 36 H 7.296819 8.316141 9.604973 10.031249 9.209495 37 H 8.304569 9.118344 10.487164 11.128987 10.480108 38 H 10.013740 10.597310 11.981488 12.807247 12.337526 39 H 8.131840 8.174529 9.461847 10.592873 10.567188 40 H 5.898254 6.137601 7.480654 8.486272 8.320349 41 H 2.146040 1.081631 2.145986 3.402899 3.867495 42 H 3.908188 3.404878 2.147697 1.083161 2.162224 43 H 3.410125 3.868865 3.377269 2.162202 1.083386 44 H 2.752638 3.992860 4.928399 4.987652 4.058985 45 H 3.461361 4.469146 5.690056 6.121630 5.430962 46 H 3.332292 3.678321 4.770552 5.476002 5.248167 47 H 4.010133 4.742968 5.666691 5.989902 5.425457 48 H 2.668705 3.205877 3.956644 4.270860 3.875497 31 32 33 34 35 31 C 0.000000 32 H 6.399964 0.000000 33 H 2.983990 4.162722 0.000000 34 H 4.434779 5.025226 4.939808 0.000000 35 H 2.823875 7.125653 4.718033 3.490910 0.000000 36 H 7.846018 8.835571 8.538017 5.235496 5.212409 37 H 9.101451 8.414875 9.218460 5.622158 6.806275 38 H 10.990833 9.137041 10.836793 6.999014 8.928213 39 H 9.422419 7.413737 9.462897 4.995821 8.072156 40 H 7.124712 6.524864 7.563221 2.752322 5.623865 41 H 3.367020 5.154708 4.126539 3.169596 4.522677 42 H 3.386793 7.796166 4.661871 6.930418 6.063056 43 H 2.135606 7.883800 3.961921 6.556517 4.572221 44 H 2.821637 5.161041 2.696192 3.633687 2.562662 45 H 4.113837 4.605432 3.796719 2.539859 3.070259 46 H 4.258827 7.389741 6.180136 2.647888 3.061410 47 H 4.432618 8.586438 6.758259 3.889030 2.512519 48 H 3.076645 7.833354 5.640797 3.742944 2.474035 36 37 38 39 40 36 H 0.000000 37 H 2.336717 0.000000 38 H 4.726987 2.457376 0.000000 39 H 6.291876 4.957352 4.303483 0.000000 40 H 4.747468 4.298112 4.956553 2.472097 0.000000 41 H 8.219275 8.790022 10.064864 7.332603 5.455306 42 H 11.095175 12.212057 13.878607 11.571306 9.507700 43 H 9.719529 11.124020 13.085542 11.529052 9.238597 44 H 5.985964 7.000213 8.945294 8.242228 6.075935 45 H 4.836477 5.447312 7.241027 6.598794 4.561300 46 H 5.816688 6.899220 8.475833 6.380842 4.040752 47 H 5.392994 7.007515 8.908520 7.556094 5.157866 48 H 6.714297 8.125904 9.936841 8.085824 5.700283 41 42 43 44 45 41 H 0.000000 42 H 4.287889 0.000000 43 H 4.950474 2.518484 0.000000 44 H 4.475679 5.984598 4.538791 0.000000 45 H 4.538519 7.176795 6.087521 1.771957 0.000000 46 H 3.517970 6.435876 6.082591 4.762061 4.411324 47 H 4.911863 6.909354 6.005871 4.906909 4.853014 48 H 3.563938 5.172092 4.573661 4.424098 4.756255 46 47 48 46 H 0.000000 47 H 1.775952 0.000000 48 H 1.774635 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319040 0.0729756 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 3126.4794584585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4370022514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000204 -0.000050 0.000044 Rot= 1.000000 0.000001 0.000002 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3662 3555. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2932 913. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004334 -0.000000576 0.000003882 2 9 0.000000582 0.000001558 0.000000348 3 9 0.000003258 -0.000000622 -0.000000727 4 8 0.000003265 -0.000002403 -0.000001400 5 7 0.000004282 -0.000000184 -0.000004400 6 7 -0.000000997 -0.000000123 -0.000001904 7 7 0.000007245 0.000004604 0.000001123 8 7 0.000005808 0.000000306 -0.000008069 9 7 0.000002341 -0.000006799 0.000001628 10 6 -0.000002652 -0.000004879 -0.000002893 11 6 -0.000001986 -0.000006918 0.000001449 12 6 -0.000004957 -0.000000889 0.000000163 13 6 0.000004670 0.000003479 0.000002125 14 6 -0.000005272 -0.000000765 -0.000001775 15 6 -0.000004304 0.000002364 0.000006017 16 6 -0.000001771 -0.000001689 -0.000000445 17 6 -0.000005946 0.000003444 0.000001767 18 6 -0.000000738 -0.000000754 0.000003951 19 6 0.000001497 0.000000626 -0.000004617 20 6 0.000007746 -0.000001740 -0.000003186 21 6 -0.000000620 0.000001735 -0.000002565 22 6 -0.000004590 0.000001587 0.000003225 23 6 0.000001090 -0.000001226 -0.000003172 24 6 0.000003473 -0.000008963 0.000000628 25 6 -0.000013099 0.000004430 0.000001044 26 6 0.000003869 0.000003377 0.000004117 27 6 -0.000002392 0.000001965 -0.000000304 28 6 -0.000007733 0.000002092 -0.000003758 29 6 0.000001052 -0.000001991 0.000001846 30 6 -0.000001182 0.000000950 -0.000000734 31 6 -0.000001546 0.000003215 0.000001266 32 1 0.000002273 -0.000002554 -0.000000642 33 1 0.000002197 -0.000001477 0.000001853 34 1 -0.000001951 0.000001247 -0.000002536 35 1 0.000002516 -0.000000020 0.000001283 36 1 0.000000640 0.000001662 0.000000492 37 1 0.000001161 -0.000001026 -0.000000236 38 1 0.000001091 -0.000002318 -0.000001315 39 1 -0.000002001 -0.000000807 -0.000000292 40 1 -0.000000235 0.000000174 -0.000002668 41 1 -0.000000190 -0.000003062 0.000000848 42 1 -0.000001243 0.000000566 0.000000153 43 1 0.000000460 0.000002732 0.000002133 44 1 0.000003609 0.000001100 0.000003037 45 1 0.000002137 0.000002383 -0.000000336 46 1 -0.000000534 0.000000352 0.000000434 47 1 -0.000002384 0.000003122 0.000000922 48 1 -0.000002276 0.000002716 0.000002238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013099 RMS 0.000003136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008828 RMS 0.000001953 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 DE= 1.61D-09 DEPred=-8.33D-10 R=-1.93D+00 Trust test=-1.93D+00 RLast= 6.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00106 0.00182 0.00251 0.00342 Eigenvalues --- 0.00520 0.00642 0.00775 0.00867 0.01173 Eigenvalues --- 0.01304 0.01349 0.01560 0.01726 0.01848 Eigenvalues --- 0.01899 0.01963 0.01977 0.02059 0.02119 Eigenvalues --- 0.02164 0.02188 0.02198 0.02243 0.02276 Eigenvalues --- 0.02357 0.02449 0.02508 0.02583 0.02637 Eigenvalues --- 0.02748 0.03142 0.03426 0.03804 0.04290 Eigenvalues --- 0.04674 0.04750 0.05031 0.05076 0.05176 Eigenvalues --- 0.05374 0.05518 0.05588 0.05957 0.06371 Eigenvalues --- 0.07193 0.07806 0.08158 0.08708 0.09746 Eigenvalues --- 0.10597 0.12412 0.12903 0.13101 0.13564 Eigenvalues --- 0.13776 0.13844 0.14208 0.14915 0.15216 Eigenvalues --- 0.15406 0.15442 0.15669 0.15855 0.16215 Eigenvalues --- 0.16358 0.17469 0.17532 0.17976 0.19142 Eigenvalues --- 0.19267 0.20668 0.20974 0.21435 0.21717 Eigenvalues --- 0.22089 0.22262 0.22600 0.22911 0.23106 Eigenvalues --- 0.23181 0.24323 0.24863 0.24888 0.25355 Eigenvalues --- 0.26318 0.27209 0.27754 0.28644 0.29354 Eigenvalues --- 0.30171 0.31164 0.32122 0.32719 0.33491 Eigenvalues --- 0.33777 0.34172 0.34553 0.34824 0.34935 Eigenvalues --- 0.35086 0.35240 0.35326 0.35418 0.35506 Eigenvalues --- 0.35655 0.35704 0.35879 0.36015 0.36165 Eigenvalues --- 0.36430 0.36976 0.37047 0.38209 0.38904 Eigenvalues --- 0.39662 0.40711 0.41754 0.42416 0.43348 Eigenvalues --- 0.44188 0.44952 0.45623 0.46102 0.47086 Eigenvalues --- 0.47699 0.48517 0.49097 0.49853 0.50215 Eigenvalues --- 0.50664 0.51587 0.52468 0.53914 0.59298 Eigenvalues --- 0.60665 0.62796 1.24861 Eigenvalue 1 is 6.13D-09 Eigenvector: D59 D57 D58 D62 D60 1 -0.24723 -0.23855 -0.23783 -0.22812 -0.21944 D61 D56 D54 D55 D76 1 -0.21872 -0.20766 -0.19899 -0.19826 -0.17494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 195 194 193 192 191 RFO step: Lambda=-1.78186875D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00717 0.01852 0.64614 0.32144 0.00672 Iteration 1 RMS(Cart)= 0.00012419 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 3.27539 0.00000 -0.00001 0.00000 -0.00001 3.27538 R2 3.24658 -0.00001 -0.00002 0.00000 -0.00002 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54147 0.00000 0.00001 0.00000 0.00001 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00001 2.65408 R6 1.84112 0.00000 -0.00001 0.00000 0.00000 1.84111 R7 2.55560 -0.00001 -0.00001 0.00000 -0.00001 2.55559 R8 2.54013 -0.00001 -0.00001 0.00000 -0.00001 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49730 0.00000 0.00001 0.00000 0.00001 2.49731 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60714 0.00001 0.00002 0.00000 0.00002 2.60716 R15 2.19181 0.00001 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 -0.00001 0.00000 -0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95521 0.00000 0.00001 0.00000 0.00001 2.95522 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90173 -0.00001 -0.00003 0.00000 -0.00002 2.90171 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84684 R25 2.06380 0.00000 -0.00001 0.00000 -0.00001 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00001 0.00000 0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71257 0.00000 0.00001 0.00000 0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64538 -0.00001 -0.00003 0.00000 -0.00003 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64502 0.00000 0.00002 0.00000 0.00002 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 -0.00001 0.00000 0.00000 2.64400 R40 2.61937 0.00001 0.00002 0.00000 0.00002 2.61939 R41 2.04843 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00001 0.00000 0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 -0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00001 0.00000 0.00000 1.56333 A2 1.86063 0.00000 -0.00001 0.00000 -0.00001 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11301 0.00000 -0.00001 0.00000 -0.00001 2.11300 A5 2.25551 0.00000 0.00001 0.00000 0.00001 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78573 0.00000 -0.00001 0.00000 -0.00001 1.78572 A8 1.95768 -0.00001 -0.00002 0.00000 -0.00002 1.95766 A9 2.00892 0.00000 0.00001 0.00000 0.00001 2.00893 A10 2.12277 0.00000 -0.00001 0.00000 -0.00001 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 -0.00001 -0.00002 0.00000 -0.00002 1.95449 A16 1.90064 0.00000 0.00000 0.00000 -0.00001 1.90063 A17 1.86030 0.00000 -0.00001 0.00000 -0.00001 1.86029 A18 1.93132 0.00000 0.00002 0.00000 0.00002 1.93134 A19 1.91785 0.00000 0.00002 0.00000 0.00002 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91352 0.00000 0.00001 0.00000 0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91502 0.00000 -0.00001 0.00000 -0.00001 1.91500 A25 1.90810 0.00000 -0.00001 0.00000 -0.00001 1.90810 A26 1.92753 0.00000 0.00001 0.00000 0.00001 1.92754 A27 1.94410 0.00000 0.00003 0.00000 0.00003 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91485 0.00000 -0.00002 0.00000 -0.00002 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00001 0.00000 0.00001 1.88995 A33 1.92285 0.00000 0.00001 0.00000 0.00001 1.92286 A34 1.92531 0.00000 -0.00001 0.00000 -0.00001 1.92530 A35 1.92879 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89865 0.00000 0.00001 0.00000 0.00001 1.89866 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98477 0.00000 0.00001 0.00000 0.00001 1.98478 A40 2.14640 0.00000 -0.00001 0.00000 -0.00001 2.14639 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92596 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00001 2.08175 A47 2.20845 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11337 0.00000 -0.00001 0.00000 -0.00001 2.11336 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 -0.00001 0.00000 -0.00001 2.08794 A55 2.09920 0.00000 0.00001 0.00000 0.00001 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09286 0.00000 -0.00001 0.00000 -0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13975 0.00000 0.00001 0.00000 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 -0.00001 0.00000 -0.00001 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 -0.00001 0.00000 -0.00001 2.06890 A73 2.07602 0.00000 0.00001 0.00000 0.00001 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08328 0.00000 0.00000 0.00000 -0.00001 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14152 0.00000 -0.00001 0.00000 -0.00001 3.14150 A85 3.14184 0.00000 0.00005 0.00000 0.00005 3.14189 D1 0.00025 0.00000 0.00000 0.00000 0.00001 0.00026 D2 3.12758 0.00000 0.00003 0.00000 0.00003 3.12761 D3 0.00807 0.00000 0.00000 0.00000 -0.00001 0.00807 D4 -3.11310 0.00000 0.00001 0.00000 0.00000 -3.11310 D5 1.26444 0.00000 0.00004 0.00000 0.00004 1.26448 D6 -0.84900 0.00000 0.00004 0.00000 0.00005 -0.84896 D7 -2.95003 0.00000 0.00003 0.00000 0.00004 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 -0.00001 0.00508 D9 3.08661 0.00000 0.00006 0.00000 0.00006 3.08667 D10 -0.00608 0.00000 -0.00001 0.00000 -0.00001 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08124 0.00000 -0.00008 0.00000 -0.00008 -3.08132 D13 0.06788 0.00000 -0.00007 0.00000 -0.00007 0.06781 D14 -1.58255 0.00000 -0.00004 0.00001 -0.00004 -1.58259 D15 2.55902 0.00000 -0.00005 0.00001 -0.00005 2.55897 D16 0.51530 0.00000 -0.00004 0.00001 -0.00003 0.51527 D17 1.48596 0.00000 0.00004 0.00001 0.00004 1.48601 D18 -0.65565 0.00000 0.00003 0.00001 0.00003 -0.65562 D19 -2.69936 0.00000 0.00004 0.00001 0.00005 -2.69932 D20 -0.00263 0.00000 0.00001 0.00000 0.00002 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00084 0.00000 -0.00002 0.00000 -0.00002 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00411 0.00000 0.00001 0.00000 0.00001 0.00412 D25 3.13782 0.00000 0.00001 0.00000 0.00000 3.13782 D26 -0.00852 0.00000 0.00000 0.00000 -0.00001 -0.00853 D27 -3.13580 0.00000 -0.00003 0.00000 -0.00003 -3.13583 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13628 0.00000 -0.00001 0.00000 -0.00002 -3.13630 D30 0.95267 0.00000 0.00004 0.00000 0.00005 0.95272 D31 3.07480 0.00000 0.00005 0.00000 0.00005 3.07485 D32 -1.09207 0.00000 0.00004 0.00000 0.00005 -1.09203 D33 3.07677 0.00000 0.00004 0.00000 0.00004 3.07681 D34 -1.08429 0.00000 0.00004 0.00000 0.00004 -1.08425 D35 1.03202 0.00000 0.00004 0.00000 0.00004 1.03206 D36 -1.11129 0.00000 0.00006 0.00000 0.00006 -1.11123 D37 1.01084 0.00000 0.00007 0.00000 0.00007 1.01091 D38 3.12715 0.00000 0.00006 0.00000 0.00006 3.12721 D39 -1.04236 0.00000 0.00003 0.00000 0.00002 -1.04233 D40 1.08944 0.00000 0.00002 0.00000 0.00001 1.08946 D41 -3.13062 0.00000 0.00002 0.00000 0.00002 -3.13060 D42 3.12828 0.00000 0.00002 0.00000 0.00001 3.12829 D43 -1.02311 0.00000 0.00001 0.00000 0.00001 -1.02311 D44 1.04002 0.00000 0.00001 0.00000 0.00001 1.04002 D45 1.02369 0.00000 0.00003 0.00000 0.00003 1.02372 D46 -3.12769 0.00000 0.00002 0.00000 0.00002 -3.12767 D47 -1.06457 0.00000 0.00002 0.00000 0.00002 -1.06455 D48 -0.02882 0.00000 0.00004 0.00000 0.00003 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 -0.00001 -3.13849 D50 2.04341 0.00000 0.00004 0.00000 0.00004 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13107 0.00000 0.00003 0.00000 0.00003 -2.13104 D53 1.04245 0.00000 -0.00001 0.00000 -0.00001 1.04244 D54 1.00702 0.00000 0.00004 0.00000 0.00003 1.00705 D55 3.10347 0.00000 0.00005 0.00000 0.00004 3.10352 D56 -1.08920 0.00000 0.00003 -0.00001 0.00003 -1.08917 D57 -1.13157 0.00000 0.00004 -0.00001 0.00003 -1.13154 D58 0.96488 0.00000 0.00005 -0.00001 0.00004 0.96492 D59 3.05540 0.00000 0.00003 -0.00001 0.00003 3.05543 D60 3.08498 0.00000 0.00004 -0.00001 0.00003 3.08501 D61 -1.10175 0.00000 0.00005 -0.00001 0.00004 -1.10171 D62 0.98877 0.00000 0.00004 -0.00001 0.00003 0.98880 D63 2.36980 0.00000 -0.00010 0.00001 -0.00009 2.36970 D64 -0.78742 0.00000 -0.00007 0.00000 -0.00007 -0.78749 D65 -1.76446 0.00000 -0.00008 0.00001 -0.00007 -1.76454 D66 1.36150 0.00000 -0.00006 0.00001 -0.00005 1.36145 D67 0.30976 0.00000 -0.00009 0.00001 -0.00008 0.30967 D68 -2.84746 0.00000 -0.00006 0.00001 -0.00006 -2.84752 D69 -0.01466 0.00000 0.00000 0.00000 0.00001 -0.01466 D70 3.13761 0.00000 0.00002 0.00001 0.00003 3.13764 D71 3.10446 0.00000 -0.00001 0.00000 0.00000 3.10445 D72 -0.02645 0.00000 0.00001 0.00001 0.00001 -0.02643 D73 2.83184 0.00000 0.00014 0.00000 0.00014 2.83198 D74 -0.30750 0.00000 0.00010 0.00000 0.00010 -0.30739 D75 -0.32093 0.00000 0.00012 0.00000 0.00012 -0.32081 D76 2.82292 0.00000 0.00008 0.00000 0.00008 2.82300 D77 3.13263 0.00000 -0.00004 0.00000 -0.00004 3.13259 D78 -0.02752 0.00000 -0.00001 0.00000 -0.00001 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11183 0.00000 0.00003 0.00000 0.00003 3.11186 D81 -3.13629 0.00000 0.00005 0.00000 0.00005 -3.13623 D82 -0.00122 0.00000 0.00006 0.00000 0.00006 -0.00115 D83 0.00752 0.00000 0.00001 0.00000 0.00001 0.00753 D84 -3.14060 0.00000 0.00002 0.00000 0.00002 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13918 0.00000 0.00003 0.00000 0.00002 3.13921 D87 -3.11600 0.00000 -0.00003 0.00000 -0.00003 -3.11603 D88 0.01591 0.00000 -0.00001 0.00000 -0.00001 0.01590 D89 3.13795 0.00000 0.00002 0.00000 0.00002 3.13797 D90 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D91 0.00603 0.00000 -0.00001 0.00000 -0.00001 0.00602 D92 -3.13152 0.00000 -0.00004 0.00000 -0.00004 -3.13155 D93 -3.14158 0.00000 -0.00001 0.00001 0.00000 -3.14158 D94 0.00322 0.00000 -0.00004 0.00000 -0.00004 0.00318 D95 -0.00403 0.00000 0.00002 0.00000 0.00002 -0.00401 D96 3.14077 0.00000 -0.00001 0.00000 -0.00002 3.14075 D97 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00002 D98 -3.13504 0.00000 -0.00003 -0.00001 -0.00004 -3.13507 D99 3.13839 0.00000 0.00001 0.00000 0.00001 3.13840 D100 0.00334 0.00000 0.00001 0.00000 0.00001 0.00335 D101 -3.10962 0.00000 -0.00003 0.00000 -0.00003 -3.10965 D102 0.02722 0.00000 -0.00001 0.00000 -0.00001 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00001 0.00176 D104 3.13860 0.00000 0.00002 0.00000 0.00002 3.13863 D105 -0.02217 0.00000 0.00003 0.00000 0.00002 -0.02214 D106 3.10868 0.00000 0.00004 0.00000 0.00004 3.10872 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 3.13921 0.00000 -0.00004 0.00000 -0.00004 3.13917 D110 -0.00042 0.00000 -0.00001 0.00000 -0.00002 -0.00044 D111 0.00240 0.00000 -0.00006 0.00000 -0.00006 0.00234 D112 -3.13723 0.00000 -0.00003 0.00000 -0.00003 -3.13727 D113 -3.14047 0.00000 0.00004 0.00000 0.00004 -3.14042 D114 0.00060 0.00000 0.00003 0.00000 0.00003 0.00063 D115 -0.00084 0.00000 0.00001 0.00000 0.00002 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14119 0.00000 -0.00003 0.00000 -0.00003 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00001 -3.14036 D120 0.00014 0.00000 -0.00002 0.00000 -0.00002 0.00012 D121 3.13175 0.00000 0.00001 0.00000 0.00001 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00877 0.00000 0.00004 0.00000 0.00004 -0.00873 D124 -3.13980 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000762 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-2.458658D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927689 6.677273 2 9 0 -2.006959 10.812362 2.835641 3 9 0 2.412106 9.469339 -0.000047 4 8 0 1.072979 8.393427 4.471294 5 7 0 1.117241 11.169754 5.084403 6 7 0 2.151837 10.906608 5.914608 7 7 0 2.699545 12.550992 4.462267 8 7 0 -0.511397 7.358195 6.486242 9 7 0 3.789826 4.281857 11.978544 10 6 0 3.071522 11.759432 5.503008 11 6 0 1.463947 12.145419 4.227271 12 6 0 -0.104882 10.396163 5.145335 13 6 0 -0.064480 9.169033 4.193471 14 6 0 -1.365210 8.319482 4.372194 15 6 0 -1.373811 7.104287 3.433557 16 6 0 -1.499404 7.859332 5.800388 17 6 0 -2.209274 7.235640 8.040551 18 6 0 -0.890957 7.007088 7.765339 19 6 0 2.997866 4.744210 11.268401 20 6 0 0.109676 6.428947 8.681394 21 6 0 -0.108409 6.398392 10.064220 22 6 0 0.832817 5.843544 10.916352 23 6 0 2.017514 5.316135 10.389601 24 6 0 2.251289 5.348911 9.010515 25 6 0 1.300600 5.902589 8.167329 26 6 0 0.062493 9.652371 2.751388 27 6 0 1.188019 9.325409 1.997183 28 6 0 1.313317 9.799610 0.701610 29 6 0 0.353023 10.600203 0.105821 30 6 0 -0.775518 10.932547 0.846859 31 6 0 -0.899209 10.457741 2.141299 32 1 0 4.042637 11.816773 5.974026 33 1 0 0.794393 12.524838 3.468871 34 1 0 0.904581 7.946448 5.320446 35 1 0 -2.219795 8.957094 4.135885 36 1 0 -2.757794 7.022014 8.945766 37 1 0 -1.011593 6.825489 10.485843 38 1 0 0.658222 5.825364 11.985904 39 1 0 3.170009 4.940434 8.605405 40 1 0 1.475423 5.924279 7.098177 41 1 0 1.961310 8.705368 2.430201 42 1 0 0.485538 10.953720 -0.909415 43 1 0 -1.558828 11.555827 0.432525 44 1 0 -0.946224 11.045176 4.900744 45 1 0 -0.210250 10.061475 6.177646 46 1 0 -0.494656 6.482337 3.614671 47 1 0 -2.270435 6.502958 3.599967 48 1 0 -1.365094 7.426704 2.389986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904242 0.000000 3 F 8.727975 5.419684 0.000000 4 O 4.649167 4.244128 4.789962 0.000000 5 N 5.471892 3.865913 5.515407 2.843563 0.000000 6 N 5.993671 5.175375 6.092342 3.092437 1.352359 7 N 7.660632 5.274460 5.430603 4.464431 2.190561 8 N 2.553184 5.243555 7.421303 2.764411 4.375568 9 N 9.348858 12.642899 13.126109 8.980260 10.105197 10 C 7.269013 5.814014 5.996913 4.048283 2.083786 11 C 6.607221 3.969995 5.092213 3.780191 1.344173 12 C 4.096454 3.020895 5.802515 2.419223 1.447667 13 C 4.035585 2.884000 4.879472 1.404479 2.488595 14 C 2.848914 2.997881 5.891246 2.441322 3.846278 15 C 3.717685 3.808964 5.631720 2.953906 5.045657 16 C 1.733256 4.215178 7.178933 2.944300 4.279995 17 C 1.718009 6.318621 9.539276 4.985304 5.939846 18 C 2.539610 6.326728 8.790570 4.077954 5.343039 19 C 8.191608 11.531790 12.233065 7.951267 9.114065 20 C 3.986076 7.607056 9.482225 4.744690 6.035626 21 C 4.704310 8.679861 10.820036 6.054475 7.004762 22 C 6.078624 9.902089 11.610698 6.935298 7.903229 23 C 6.760621 10.171884 11.195964 6.737080 7.951131 24 C 6.292518 9.279603 9.909289 5.591245 7.112146 25 C 4.975497 7.966977 8.981268 4.462820 6.105823 26 C 5.265228 2.373881 3.622785 2.358833 2.976223 27 C 6.429392 3.622420 2.346919 2.646327 3.596880 28 C 7.599755 4.074799 1.344893 4.030586 4.596152 29 C 7.843572 3.614754 2.351570 4.944244 5.068994 30 C 6.923854 2.342252 3.608209 4.795894 4.647105 31 C 5.599984 1.354613 4.065354 3.685076 3.637979 32 H 8.069605 6.888825 6.622584 4.774554 3.125380 33 H 6.765451 3.343820 4.897597 4.260401 2.133173 34 H 4.126961 4.781714 5.735807 0.974274 3.238926 35 H 2.848867 2.275512 6.230797 3.357466 4.114774 36 H 2.453892 7.229393 10.618137 6.047850 6.865112 37 H 4.432346 8.683980 11.343083 6.555812 7.251215 38 H 6.777325 10.756423 12.649809 7.952128 8.740933 39 H 7.114986 9.724748 9.753933 5.780275 7.444175 40 H 4.914963 7.361355 7.989343 3.627557 5.630149 41 H 6.571662 4.511204 2.587079 2.247776 3.718929 42 H 8.877744 4.500885 2.596536 5.987672 6.030885 43 H 7.363211 2.555098 4.506535 5.765312 5.380555 44 H 4.130827 2.333240 6.146494 3.360562 2.075365 45 H 3.542019 3.867944 6.737303 2.709371 2.045897 46 H 4.208310 4.652211 5.517031 2.616017 5.170126 47 H 3.467225 4.384585 6.609516 3.938464 5.954736 48 H 4.613200 3.474663 4.914453 3.348222 5.237584 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473345 6.432089 0.000000 9 N 9.129165 11.227721 7.624287 0.000000 10 C 1.320054 1.359439 5.759770 9.917795 0.000000 11 C 2.203396 1.321520 5.649995 11.283951 2.088250 12 C 2.438261 3.602038 3.345525 9.962240 3.475050 13 C 3.300537 4.376040 2.955617 9.967323 4.273121 14 C 4.630538 5.868222 2.474322 10.036601 5.726831 15 C 5.748344 6.878740 3.182312 10.375262 6.761212 16 C 4.757153 6.436879 1.302955 8.885037 6.016027 17 C 6.083990 8.071777 2.305143 7.760272 7.402069 18 C 5.281104 7.384907 1.379648 6.862049 6.588183 19 C 8.206948 10.361384 6.482043 1.159860 9.080667 20 C 5.645793 7.873239 2.463316 5.387458 6.876682 21 C 6.530850 8.781854 3.726332 4.831211 7.723819 22 C 7.238223 9.493668 4.871032 3.508707 8.325493 23 C 7.162192 9.377719 5.079529 2.595296 8.155110 24 C 6.362587 8.529798 4.247541 3.509259 7.353242 25 C 5.553338 7.738591 2.868480 4.832016 6.673633 26 C 3.993048 4.275880 4.420603 11.308220 4.589703 27 C 4.333054 4.331944 5.187446 11.481915 4.665068 28 C 5.394804 4.861509 6.538506 12.796403 5.475912 29 C 6.088648 5.318869 7.208857 13.881451 6.153347 30 C 5.852535 5.269403 6.681945 13.747307 6.096161 31 C 4.873215 4.766511 5.351272 12.525972 5.363039 32 H 2.099298 2.151368 6.393787 9.638107 1.080837 33 H 3.231556 2.148749 6.124036 12.220224 3.147836 34 H 3.266684 5.015994 1.926166 8.129215 4.389512 35 H 5.106431 6.101028 3.316517 10.930723 6.141674 36 H 6.955750 8.969610 3.347921 7.718648 8.262968 37 H 6.896304 9.101505 4.065806 5.634877 8.114448 38 H 8.056709 10.295930 5.827852 3.491334 9.114007 39 H 6.623616 8.677990 4.887655 3.492272 7.492216 40 H 5.165459 7.236008 2.525477 5.645529 6.256285 41 H 4.125875 4.411701 4.937673 10.680907 4.472361 42 H 7.024676 6.025618 8.283564 14.883937 6.961010 43 H 6.651598 5.946673 7.440747 14.657056 6.869599 44 H 3.262684 3.968800 4.036919 10.875105 4.124945 45 H 2.522478 4.196084 2.737452 9.113452 3.756091 46 H 5.645158 6.910131 3.002221 9.651595 6.643130 47 H 6.656290 7.875467 3.486578 10.576417 7.732308 48 H 6.074660 6.861047 4.184830 11.331536 6.938803 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346058 1.553553 0.000000 14 C 4.760559 2.549271 1.563835 0.000000 15 C 5.839166 3.921328 2.560272 1.535517 0.000000 16 C 5.443040 2.968047 2.521212 1.506481 2.487520 17 C 7.220775 4.774898 4.810216 3.917142 4.683978 18 C 6.668278 4.355246 4.256209 3.668885 4.359693 19 C 10.329971 8.891769 8.888850 8.909358 9.277192 20 C 7.372335 5.318699 5.261165 4.931391 5.495144 21 C 8.340899 6.338582 6.491847 6.137531 6.787136 22 C 9.211718 7.410145 7.553883 7.334002 7.902587 23 C 9.215198 7.603524 7.587593 7.528088 7.942614 24 C 8.348164 6.779816 6.569629 6.589186 6.879327 25 C 7.384014 5.594643 5.322091 5.229815 5.568227 26 C 3.218321 2.512414 1.526218 2.538099 3.003508 27 C 3.605814 3.567768 2.533157 3.629263 3.682326 28 C 4.237428 4.702537 3.806447 4.778962 4.684971 29 C 4.539626 5.064387 4.351028 5.133806 5.126131 30 C 4.232429 4.383418 3.849073 4.427622 4.658813 31 C 3.575478 3.107890 2.562996 3.125092 3.625028 32 H 3.131901 4.461700 5.200895 6.636393 7.615734 33 H 1.080477 2.854905 3.538945 4.812993 5.838213 34 H 4.374847 2.655331 1.924543 2.488029 3.075817 35 H 4.872753 2.750049 2.166477 1.092111 2.154495 36 H 8.144726 5.732896 5.869237 4.953813 5.683891 37 H 8.579025 6.487902 6.781089 6.303472 7.067083 38 H 10.039356 8.262440 8.510255 8.263381 8.882985 39 H 8.601774 7.243064 6.914342 7.064436 7.216409 40 H 6.851628 5.129201 4.619204 4.608381 4.789571 41 H 3.912899 3.807871 2.725422 3.871173 3.833173 42 H 5.363113 6.108966 5.433882 6.185457 6.093991 43 H 4.887217 5.066494 4.698358 5.102197 5.371837 44 H 2.733683 1.090367 2.190347 2.807904 4.226828 45 H 3.309036 1.090314 2.180516 2.761906 4.198673 46 H 6.023446 4.220532 2.781797 2.169518 1.092033 47 H 6.795328 4.715383 3.510903 2.171526 1.092348 48 H 5.800462 4.242378 2.824865 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431304 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734893 6.613663 5.702193 0.000000 20 C 3.596572 2.537510 1.474676 4.227598 0.000000 21 C 4.716935 3.034774 2.503547 3.719585 1.400251 22 C 5.972917 4.411629 3.775462 2.453551 2.420881 23 C 6.316442 5.202717 4.266765 1.435436 2.792162 24 C 5.538485 4.939351 3.764800 2.453791 2.421013 25 C 4.155872 3.756636 2.486853 3.720107 1.399863 26 C 3.866641 6.243137 5.748590 10.258945 6.749642 27 C 4.882212 7.240928 6.555026 10.498495 7.364170 28 C 6.137884 8.534790 7.909062 11.834350 8.745689 29 C 6.585740 8.991419 8.551385 12.879870 9.539343 30 C 5.874190 8.214133 7.955370 12.694190 9.079974 31 C 4.527791 6.848312 6.598249 11.451445 7.747378 32 H 6.812173 8.021452 7.119144 8.896241 7.199076 33 H 5.697756 7.609067 7.193442 11.235040 8.049790 34 H 2.452972 4.195272 3.175508 7.072081 3.772354 35 H 2.120052 4.267310 4.329119 9.790054 5.699089 36 H 3.489706 1.079779 2.208780 6.611402 2.940068 37 H 4.822891 2.753564 2.729226 4.584743 2.161139 38 H 6.859517 5.077127 4.648612 2.675376 3.403674 39 H 6.179927 5.875688 4.633381 2.675759 3.403981 40 H 3.778661 4.023025 2.686510 4.593600 2.150938 41 H 4.904128 7.143521 6.283571 9.740585 6.905654 42 H 7.650928 10.059226 9.629226 13.898525 10.611243 43 H 6.517788 8.773207 8.654896 13.585940 9.854575 44 H 3.356333 5.095710 4.951274 9.788007 6.059523 45 H 2.579472 3.930885 3.509047 8.030012 4.423389 46 H 2.771821 4.805809 4.202435 8.590598 5.102917 47 H 2.697423 4.501039 4.416721 9.468530 5.611711 48 H 3.440356 5.716470 5.412513 10.249753 6.538523 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407569 1.386120 0.000000 26 C 8.005942 9.042521 8.998186 7.904888 6.702700 27 C 8.679012 9.581290 9.337828 8.132029 7.056846 28 C 10.062209 10.964592 10.698347 9.472402 8.421632 29 C 10.818404 11.820474 11.681098 10.510616 9.378347 30 C 10.293850 11.396463 11.419678 10.343298 9.121405 31 C 8.937357 10.064406 10.147801 9.122055 7.867757 32 H 7.957369 8.391007 8.115216 7.366303 6.878002 33 H 9.046934 10.005305 10.067668 9.182934 8.135474 34 H 5.091760 5.978420 5.818376 4.709291 3.526887 35 H 6.793384 8.061474 8.385723 7.534692 6.162445 36 H 2.942632 4.261981 5.272404 5.281512 4.281312 37 H 1.084397 2.133401 3.385690 3.873405 3.401982 38 H 2.146847 1.083861 2.157584 3.408491 3.873000 39 H 3.873217 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083568 41 H 8.239182 9.026532 8.651134 7.392592 6.419248 42 H 11.896405 12.887329 12.719949 11.529820 10.419479 43 H 11.021452 12.176238 12.282807 11.252764 9.998131 44 H 6.996858 8.149203 8.469547 7.717625 6.493458 45 H 5.341723 6.429173 6.724712 6.024331 4.851581 46 H 6.461650 7.448811 7.319202 6.159545 4.928058 47 H 6.817027 7.974614 8.117523 7.145056 5.828681 48 H 7.844141 8.946290 8.938142 7.824758 6.542671 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384947 0.000000 30 C 2.443019 2.785968 2.380730 1.390394 0.000000 31 C 1.394883 2.378963 2.720499 2.394067 1.384311 32 H 5.559817 5.492815 6.270287 7.037693 7.091143 33 H 3.049841 3.543608 3.918404 3.899889 3.446007 34 H 3.196771 3.609148 4.993488 5.876985 5.634936 35 H 2.758457 4.040161 4.998696 5.055751 4.099517 36 H 7.296788 8.316121 9.604951 10.031214 9.209450 37 H 8.304620 9.118401 10.487221 11.129039 10.480156 38 H 10.013848 10.597431 11.981614 12.807366 12.337635 39 H 8.131944 8.174649 9.461969 10.592985 10.567291 40 H 5.898272 6.137623 7.480677 8.486288 8.320364 41 H 2.146038 1.081635 2.145993 3.402900 3.867496 42 H 3.908191 3.404877 2.147694 1.083161 2.162223 43 H 3.410125 3.868861 3.377265 2.162204 1.083386 44 H 2.752662 3.992901 4.928457 4.987718 4.059040 45 H 3.461357 4.469140 5.690061 6.121647 5.430983 46 H 3.332384 3.678412 4.770638 5.476076 5.248240 47 H 4.010168 4.743000 5.666716 5.989910 5.425462 48 H 2.668747 3.205894 3.956663 4.270882 3.875535 31 32 33 34 35 31 C 0.000000 32 H 6.399890 0.000000 33 H 2.983895 4.162720 0.000000 34 H 4.434775 5.025334 4.939851 0.000000 35 H 2.823873 7.125629 4.717949 3.490891 0.000000 36 H 7.845975 8.835542 8.537885 5.235504 5.212383 37 H 9.101499 8.415144 9.218571 5.622241 6.806281 38 H 10.990939 9.137501 10.837035 6.999144 8.928242 39 H 9.422519 7.414153 9.463124 4.995922 8.072184 40 H 7.124730 6.525012 7.563269 2.752336 5.623858 41 H 3.367022 5.154750 4.126606 3.169566 4.522650 42 H 3.386794 7.796125 4.661888 6.930401 6.063035 43 H 2.135603 7.883700 3.961822 6.556506 4.572216 44 H 2.821670 5.161011 2.696184 3.633696 2.562631 45 H 4.113853 4.605386 3.796699 2.539877 3.070296 46 H 4.258910 7.389843 6.180188 2.647858 3.061404 47 H 4.432638 8.586481 6.758210 3.889015 2.512480 48 H 3.076699 7.833364 5.640776 3.742880 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.726899 2.457379 0.000000 39 H 6.291873 4.957345 4.303481 0.000000 40 H 4.747497 4.298105 4.956559 2.472106 0.000000 41 H 8.219257 8.790077 10.064984 7.332722 5.455322 42 H 11.095139 12.212109 13.878728 11.571421 9.507717 43 H 9.719478 11.124062 13.085644 11.529149 9.238610 44 H 5.985802 7.000241 8.945400 8.242316 6.075909 45 H 4.836403 5.447414 7.241183 6.598880 4.561278 46 H 5.816667 6.899129 8.475747 6.380804 4.040724 47 H 5.393004 7.007424 8.908428 7.556078 5.157886 48 H 6.714286 8.125842 9.936787 8.085798 5.700252 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518485 0.000000 44 H 4.475716 5.984668 4.538835 0.000000 45 H 4.538505 7.176813 6.087542 1.771950 0.000000 46 H 3.518039 6.435945 6.082664 4.762079 4.411343 47 H 4.911886 6.909356 6.005877 4.906863 4.853023 48 H 3.563924 5.172110 4.573712 4.424104 4.756264 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319095 0.0729731 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4758613624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334051212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000158 0.000038 -0.000038 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3633 3545. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3082 1615. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000854 0.000001928 0.000001701 2 9 0.000000579 0.000001944 0.000001252 3 9 -0.000001720 -0.000000499 -0.000000566 4 8 -0.000000649 0.000000115 -0.000000619 5 7 0.000002391 -0.000000269 0.000000295 6 7 0.000000820 -0.000001885 -0.000000506 7 7 0.000002132 -0.000001091 -0.000001239 8 7 -0.000000594 0.000000731 -0.000000033 9 7 0.000000127 -0.000003032 -0.000001835 10 6 0.000001457 -0.000001462 -0.000000633 11 6 0.000001828 -0.000000527 0.000000567 12 6 0.000001533 0.000000632 0.000000369 13 6 0.000000098 -0.000000309 -0.000000098 14 6 -0.000000670 0.000001201 0.000000407 15 6 -0.000001717 0.000001295 0.000000435 16 6 -0.000000235 0.000001111 -0.000000217 17 6 -0.000000092 0.000001022 0.000001445 18 6 -0.000000450 0.000000269 0.000000604 19 6 -0.000000670 -0.000002597 -0.000001776 20 6 0.000000032 -0.000000224 0.000000224 21 6 0.000000652 -0.000000377 -0.000000567 22 6 0.000000546 -0.000000992 -0.000000660 23 6 0.000000098 -0.000001722 -0.000001244 24 6 -0.000000794 -0.000001370 -0.000001358 25 6 -0.000000499 -0.000001058 -0.000000484 26 6 -0.000000488 0.000001012 0.000000252 27 6 -0.000001171 0.000000201 0.000000197 28 6 -0.000000450 -0.000000353 -0.000000582 29 6 -0.000001112 0.000000946 0.000000352 30 6 -0.000000425 0.000001423 0.000000824 31 6 0.000000288 0.000000638 0.000001058 32 1 0.000002456 -0.000002427 -0.000000945 33 1 0.000001974 -0.000000115 0.000000477 34 1 -0.000000514 -0.000000259 -0.000000231 35 1 -0.000000103 0.000001564 0.000001225 36 1 0.000000399 0.000001353 0.000000956 37 1 0.000000879 0.000000136 0.000000427 38 1 0.000000839 -0.000001150 -0.000000428 39 1 -0.000000912 -0.000002299 -0.000001683 40 1 -0.000001002 -0.000001190 -0.000000867 41 1 -0.000001184 -0.000000529 -0.000000630 42 1 -0.000000906 0.000000822 0.000000091 43 1 -0.000000122 0.000001966 0.000001167 44 1 0.000001296 0.000000813 0.000000916 45 1 0.000001190 0.000000189 0.000000545 46 1 -0.000002125 0.000000978 0.000000096 47 1 -0.000001998 0.000001926 0.000000749 48 1 -0.000001862 0.000001518 0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003032 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000922 RMS 0.000000190 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 DE= -2.38D-09 DEPred=-2.46D-09 R= 9.68D-01 Trust test= 9.68D-01 RLast= 4.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00190 0.00264 0.00422 0.00513 Eigenvalues --- 0.00643 0.00780 0.00939 0.01142 0.01256 Eigenvalues --- 0.01379 0.01756 0.01784 0.01873 0.01921 Eigenvalues --- 0.01964 0.01992 0.02049 0.02073 0.02162 Eigenvalues --- 0.02201 0.02241 0.02252 0.02312 0.02350 Eigenvalues --- 0.02431 0.02448 0.02543 0.02652 0.02807 Eigenvalues --- 0.02895 0.03238 0.03638 0.03929 0.04631 Eigenvalues --- 0.04810 0.05039 0.05061 0.05233 0.05373 Eigenvalues --- 0.05493 0.05678 0.05876 0.06082 0.06707 Eigenvalues --- 0.07733 0.08083 0.08574 0.08795 0.09833 Eigenvalues --- 0.11112 0.11877 0.13192 0.13236 0.13567 Eigenvalues --- 0.13970 0.14417 0.14494 0.15051 0.15275 Eigenvalues --- 0.15487 0.15616 0.15821 0.15926 0.16189 Eigenvalues --- 0.16515 0.17193 0.17715 0.18460 0.19927 Eigenvalues --- 0.20036 0.21078 0.21152 0.21767 0.22100 Eigenvalues --- 0.22568 0.22840 0.23166 0.23387 0.23739 Eigenvalues --- 0.23912 0.24071 0.24750 0.25156 0.26273 Eigenvalues --- 0.26628 0.28015 0.28612 0.29043 0.29828 Eigenvalues --- 0.30446 0.31601 0.33060 0.33489 0.33973 Eigenvalues --- 0.34111 0.34370 0.34604 0.34734 0.35085 Eigenvalues --- 0.35140 0.35254 0.35307 0.35494 0.35560 Eigenvalues --- 0.35610 0.35725 0.35870 0.35978 0.36234 Eigenvalues --- 0.36623 0.37197 0.37718 0.38506 0.40541 Eigenvalues --- 0.41420 0.41489 0.41816 0.42585 0.42864 Eigenvalues --- 0.44036 0.45804 0.46159 0.46893 0.47626 Eigenvalues --- 0.48223 0.48389 0.48791 0.49775 0.50191 Eigenvalues --- 0.51010 0.52218 0.53757 0.54435 0.59043 Eigenvalues --- 0.60818 0.64048 1.24783 Eigenvalue 1 is 1.45D-08 Eigenvector: D59 D58 D57 D62 D61 1 -0.25263 -0.24407 -0.24127 -0.22689 -0.21834 D60 D66 D56 D68 D55 1 -0.21553 0.20510 -0.18765 0.17927 -0.17909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 196 195 194 193 192 RFO step: Lambda=-1.61579835D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.31339 0.00914 0.01087 0.75096 -0.08436 Iteration 1 RMS(Cart)= 0.00005265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 -0.00002 -0.00002 3.27536 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 -0.00001 -0.00001 2.54147 R5 2.65408 0.00000 0.00000 -0.00001 -0.00001 2.65407 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 -0.00001 2.55558 R8 2.54012 0.00000 0.00000 0.00001 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00001 0.00001 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 -0.00001 -0.00001 2.49731 R13 2.46223 0.00000 0.00000 0.00001 0.00001 2.46224 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00002 0.00002 2.93581 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90172 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 -0.00001 -0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00001 0.00001 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00001 0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00001 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00001 0.00001 1.56334 A2 1.86062 0.00000 0.00000 -0.00001 -0.00001 1.86061 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00002 0.00002 1.95451 A16 1.90063 0.00000 0.00000 -0.00001 -0.00001 1.90062 A17 1.86029 0.00000 0.00000 -0.00001 -0.00001 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00002 0.00002 1.92947 A23 1.86964 0.00000 0.00000 0.00001 0.00001 1.86965 A24 1.91500 0.00000 0.00000 -0.00001 -0.00001 1.91499 A25 1.90810 0.00000 0.00000 -0.00001 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 -0.00001 -0.00001 1.92753 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91483 0.00000 0.00000 0.00002 0.00002 1.91485 A31 1.90222 0.00000 0.00000 -0.00001 -0.00001 1.90221 A32 1.88995 0.00000 0.00000 -0.00001 -0.00001 1.88993 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 -0.00001 -0.00001 1.98477 A40 2.14639 0.00000 0.00000 0.00001 0.00001 2.14641 A41 2.15192 0.00000 0.00000 -0.00001 -0.00001 2.15191 A42 1.92595 0.00000 0.00000 0.00000 -0.00001 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 -0.00001 -0.00001 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00001 0.00001 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09285 0.00000 0.00000 0.00000 0.00001 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08787 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 -0.00001 -0.00001 2.13824 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11827 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00002 -0.00002 3.14149 A85 3.14189 0.00000 0.00000 0.00001 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00001 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00002 0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00001 0.00807 D4 -3.11310 0.00000 0.00000 -0.00003 -0.00002 -3.11312 D5 1.26448 0.00000 0.00000 0.00000 -0.00001 1.26447 D6 -0.84896 0.00000 0.00000 0.00000 -0.00001 -0.84896 D7 -2.94999 0.00000 0.00000 -0.00001 -0.00001 -2.95000 D8 0.00508 0.00000 0.00000 -0.00001 -0.00001 0.00506 D9 3.08667 0.00000 0.00000 0.00002 0.00003 3.08669 D10 -0.00608 0.00000 0.00000 0.00001 0.00001 -0.00607 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 -0.00003 -0.00003 -3.08135 D13 0.06781 0.00000 0.00000 -0.00004 -0.00004 0.06777 D14 -1.58259 0.00000 0.00000 -0.00003 -0.00004 -1.58263 D15 2.55897 0.00000 0.00000 -0.00004 -0.00004 2.55893 D16 0.51527 0.00000 -0.00001 -0.00003 -0.00003 0.51524 D17 1.48601 0.00000 0.00000 0.00001 0.00001 1.48601 D18 -0.65562 0.00000 0.00000 0.00001 0.00000 -0.65561 D19 -2.69932 0.00000 0.00000 0.00002 0.00001 -2.69930 D20 -0.00262 0.00000 0.00000 0.00001 0.00001 -0.00260 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 -0.00001 -0.00001 -0.00086 D23 -3.13534 0.00000 0.00000 0.00001 0.00001 -3.13533 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00001 3.13783 D26 -0.00853 0.00000 0.00000 -0.00001 -0.00001 -0.00854 D27 -3.13583 0.00000 0.00000 -0.00002 -0.00002 -3.13585 D28 0.01515 0.00000 0.00000 0.00002 0.00002 0.01517 D29 -3.13630 0.00000 0.00000 0.00002 0.00002 -3.13628 D30 0.95272 0.00000 0.00000 0.00004 0.00004 0.95276 D31 3.07485 0.00000 0.00000 0.00006 0.00006 3.07491 D32 -1.09203 0.00000 0.00000 0.00004 0.00004 -1.09199 D33 3.07681 0.00000 0.00000 0.00004 0.00004 3.07685 D34 -1.08425 0.00000 0.00000 0.00006 0.00006 -1.08419 D35 1.03206 0.00000 0.00000 0.00004 0.00004 1.03210 D36 -1.11123 0.00000 0.00000 0.00004 0.00004 -1.11119 D37 1.01091 0.00000 0.00000 0.00006 0.00006 1.01096 D38 3.12721 0.00000 0.00000 0.00004 0.00003 3.12725 D39 -1.04233 0.00000 0.00000 -0.00003 -0.00003 -1.04237 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08945 D41 -3.13060 0.00000 0.00000 -0.00002 -0.00002 -3.13062 D42 3.12829 0.00000 0.00000 -0.00004 -0.00004 3.12825 D43 -1.02311 0.00000 0.00000 -0.00001 -0.00001 -1.02311 D44 1.04002 0.00000 0.00000 -0.00002 -0.00002 1.04000 D45 1.02372 0.00000 0.00000 -0.00002 -0.00001 1.02371 D46 -3.12767 0.00000 0.00000 0.00001 0.00002 -3.12766 D47 -1.06455 0.00000 0.00000 0.00000 0.00000 -1.06455 D48 -0.02879 0.00000 0.00000 -0.00001 -0.00001 -0.02880 D49 -3.13849 0.00000 0.00000 -0.00002 -0.00002 -3.13851 D50 2.04345 0.00000 0.00000 -0.00001 -0.00001 2.04344 D51 -1.06625 0.00000 0.00000 -0.00002 -0.00002 -1.06627 D52 -2.13104 0.00000 0.00000 -0.00004 -0.00004 -2.13108 D53 1.04244 0.00000 0.00000 -0.00004 -0.00004 1.04240 D54 1.00705 0.00000 0.00000 -0.00005 -0.00005 1.00700 D55 3.10352 0.00000 0.00000 -0.00005 -0.00005 3.10346 D56 -1.08917 0.00000 0.00000 -0.00005 -0.00005 -1.08922 D57 -1.13154 0.00000 0.00000 -0.00008 -0.00007 -1.13161 D58 0.96492 0.00000 0.00000 -0.00008 -0.00007 0.96485 D59 3.05543 0.00000 0.00000 -0.00008 -0.00008 3.05535 D60 3.08501 0.00000 0.00000 -0.00006 -0.00006 3.08495 D61 -1.10171 0.00000 0.00000 -0.00007 -0.00006 -1.10177 D62 0.98880 0.00000 0.00000 -0.00007 -0.00006 0.98873 D63 2.36970 0.00000 0.00000 0.00005 0.00004 2.36975 D64 -0.78749 0.00000 0.00000 0.00006 0.00005 -0.78743 D65 -1.76454 0.00000 0.00000 0.00007 0.00006 -1.76448 D66 1.36145 0.00000 0.00000 0.00008 0.00007 1.36153 D67 0.30967 0.00000 0.00000 0.00006 0.00005 0.30973 D68 -2.84752 0.00000 0.00000 0.00007 0.00007 -2.84745 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13764 0.00000 0.00000 -0.00001 -0.00002 3.13762 D71 3.10445 0.00000 0.00000 0.00002 0.00002 3.10447 D72 -0.02643 0.00000 -0.00001 0.00002 0.00001 -0.02642 D73 2.83198 0.00000 -0.00001 0.00000 0.00000 2.83198 D74 -0.30739 0.00000 -0.00001 0.00000 0.00000 -0.30740 D75 -0.32081 0.00000 0.00000 0.00000 0.00000 -0.32080 D76 2.82300 0.00000 0.00000 0.00000 0.00000 2.82301 D77 3.13259 0.00000 0.00000 -0.00003 -0.00003 3.13257 D78 -0.02753 0.00000 0.00000 -0.00002 -0.00002 -0.02755 D79 -0.01120 0.00000 0.00000 -0.00003 -0.00003 -0.01123 D80 3.11186 0.00000 0.00000 -0.00002 -0.00002 3.11183 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00115 0.00000 0.00000 0.00003 0.00002 -0.00113 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14057 0.00000 0.00000 0.00003 0.00002 -3.14055 D85 0.00728 0.00000 0.00000 0.00003 0.00003 0.00731 D86 3.13921 0.00000 0.00000 0.00002 0.00002 3.13922 D87 -3.11603 0.00000 0.00000 0.00003 0.00003 -3.11601 D88 0.01590 0.00000 0.00000 0.00001 0.00001 0.01591 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D91 0.00602 0.00000 0.00000 0.00001 0.00001 0.00604 D92 -3.13155 0.00000 0.00000 0.00001 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 -0.00002 -0.00003 3.14158 D94 0.00318 0.00000 0.00000 -0.00002 -0.00002 0.00316 D95 -0.00401 0.00000 0.00000 -0.00002 -0.00002 -0.00403 D96 3.14075 0.00000 0.00000 -0.00002 -0.00001 3.14074 D97 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D98 -3.13507 0.00000 0.00000 -0.00001 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00002 0.00002 3.13842 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10965 0.00000 0.00000 -0.00001 -0.00001 -3.10966 D102 0.02721 0.00000 0.00000 -0.00001 -0.00001 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00001 -0.02214 D106 3.10872 0.00000 0.00000 0.00002 0.00002 3.10874 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00002 0.00002 -0.00192 D109 3.13917 0.00000 0.00000 -0.00001 -0.00001 3.13916 D110 -0.00044 0.00000 0.00000 -0.00001 -0.00001 -0.00045 D111 0.00234 0.00000 0.00000 -0.00001 -0.00001 0.00232 D112 -3.13727 0.00000 0.00000 -0.00001 -0.00001 -3.13728 D113 -3.14042 0.00000 0.00000 0.00001 0.00001 -3.14041 D114 0.00063 0.00000 0.00000 0.00002 0.00002 0.00065 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14022 0.00000 0.00000 0.00002 0.00002 3.14025 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14036 0.00000 0.00000 -0.00001 -0.00001 -3.14037 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00070 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 -0.00003 -0.00002 -3.13981 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.375574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927634 6.677256 2 9 0 -2.006937 10.812345 2.835691 3 9 0 2.412101 9.469374 -0.000064 4 8 0 1.072996 8.393359 4.471264 5 7 0 1.117293 11.169730 5.084395 6 7 0 2.151904 10.906619 5.914587 7 7 0 2.699532 12.551044 4.462259 8 7 0 -0.511406 7.358167 6.486229 9 7 0 3.789776 4.281884 11.978617 10 6 0 3.071553 11.759481 5.502982 11 6 0 1.463949 12.145427 4.227275 12 6 0 -0.104815 10.396110 5.145356 13 6 0 -0.064446 9.168985 4.193468 14 6 0 -1.365210 8.319476 4.372189 15 6 0 -1.373885 7.104314 3.433498 16 6 0 -1.499418 7.859302 5.800372 17 6 0 -2.209282 7.235586 8.040536 18 6 0 -0.890962 7.007058 7.765329 19 6 0 2.997845 4.744236 11.268443 20 6 0 0.109678 6.428943 8.681396 21 6 0 -0.108422 6.398402 10.064221 22 6 0 0.832793 5.843554 10.916361 23 6 0 2.017509 5.316163 10.389622 24 6 0 2.251308 5.348950 9.010538 25 6 0 1.300616 5.902603 8.167343 26 6 0 0.062512 9.652356 2.751396 27 6 0 1.188029 9.325406 1.997176 28 6 0 1.313317 9.799624 0.701605 29 6 0 0.353007 10.600215 0.105835 30 6 0 -0.775527 10.932550 0.846892 31 6 0 -0.899196 10.457737 2.141331 32 1 0 4.042669 11.816858 5.973994 33 1 0 0.794368 12.524823 3.468890 34 1 0 0.904595 7.946378 5.320417 35 1 0 -2.219771 8.957132 4.135910 36 1 0 -2.757799 7.021971 8.945752 37 1 0 -1.011608 6.825505 10.485833 38 1 0 0.658182 5.825369 11.985912 39 1 0 3.170048 4.940500 8.605440 40 1 0 1.475457 5.924302 7.098194 41 1 0 1.961323 8.705358 2.430178 42 1 0 0.485501 10.953729 -0.909405 43 1 0 -1.558848 11.555820 0.432563 44 1 0 -0.946174 11.045116 4.900811 45 1 0 -0.210137 10.061406 6.177666 46 1 0 -0.494728 6.482349 3.614528 47 1 0 -2.270504 6.502986 3.599942 48 1 0 -1.365234 7.426772 2.389938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904217 0.000000 3 F 8.727988 5.419683 0.000000 4 O 4.649189 4.244123 4.789967 0.000000 5 N 5.471949 3.865902 5.515383 2.843611 0.000000 6 N 5.993764 5.175369 6.092328 3.092522 1.352356 7 N 7.660687 5.274434 5.430619 4.464532 2.190563 8 N 2.553172 5.243509 7.421325 2.764423 4.375592 9 N 9.348843 12.642860 13.126189 8.980282 10.105192 10 C 7.269098 5.813998 5.996914 4.048389 2.083784 11 C 6.607258 3.969970 5.092213 3.780263 1.344176 12 C 4.096490 3.020906 5.802503 2.419224 1.447671 13 C 4.035604 2.884001 4.879470 1.404472 2.488622 14 C 2.848913 2.997839 5.891259 2.441337 3.846298 15 C 3.717672 3.808888 5.631744 2.953951 5.045695 16 C 1.733244 4.215136 7.178953 2.944327 4.280039 17 C 1.718007 6.318589 9.539299 4.985327 5.939895 18 C 2.539603 6.326686 8.790594 4.077968 5.343065 19 C 8.191597 11.531743 12.233122 7.951275 9.114050 20 C 3.986070 7.607006 9.482252 4.744694 6.035625 21 C 4.704297 8.679799 10.820062 6.054484 7.004757 22 C 6.078608 9.902030 11.610733 6.935307 7.903223 23 C 6.760608 10.171827 11.196001 6.737076 7.951105 24 C 6.292514 9.279552 9.909324 5.591230 7.112108 25 C 4.975494 7.966931 8.981302 4.462810 6.105801 26 C 5.265234 2.373879 3.622786 2.358834 2.976218 27 C 6.429404 3.622417 2.346922 2.646329 3.596867 28 C 7.599764 4.074802 1.344890 4.030591 4.596135 29 C 7.843562 3.614754 2.351570 4.944246 5.068977 30 C 6.923835 2.342252 3.608211 4.795895 4.647091 31 C 5.599974 1.354612 4.065355 3.685076 3.637965 32 H 8.069705 6.888811 6.622597 4.774673 3.125378 33 H 6.765449 3.343775 4.897598 4.260444 2.133170 34 H 4.126981 4.781700 5.735818 0.974275 3.238973 35 H 2.848870 2.275453 6.230803 3.357472 4.114755 36 H 2.453892 7.229356 10.618158 6.047871 6.865153 37 H 4.432329 8.683907 11.343097 6.555820 7.251210 38 H 6.777306 10.756363 12.649847 7.952143 8.740934 39 H 7.114986 9.724698 9.753968 5.780249 7.444117 40 H 4.914967 7.361316 7.989374 3.627530 5.630114 41 H 6.571684 4.511200 2.587082 2.247777 3.718923 42 H 8.877729 4.500887 2.596536 5.987675 6.030875 43 H 7.363184 2.555105 4.506534 5.765316 5.380551 44 H 4.130813 2.333264 6.146507 3.360562 2.075362 45 H 3.542096 3.867971 6.737283 2.709357 2.045897 46 H 4.208338 4.652122 5.516996 2.616050 5.170171 47 H 3.467183 4.384532 6.609560 3.938491 5.954768 48 H 4.613167 3.474563 4.914528 3.348310 5.237630 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473421 6.432150 0.000000 9 N 9.129195 11.227791 7.624304 0.000000 10 C 1.320056 1.359440 5.759855 9.917871 0.000000 11 C 2.203395 1.321517 5.650022 11.283975 2.088246 12 C 2.438261 3.602045 3.345497 9.962181 3.475053 13 C 3.300580 4.376089 2.955602 9.967313 4.273171 14 C 4.630593 5.868255 2.474320 10.036622 5.726884 15 C 5.748435 6.878804 3.182370 10.375383 6.761307 16 C 4.757240 6.436939 1.302960 8.885056 6.016113 17 C 6.084084 8.071841 2.305142 7.760254 7.402164 18 C 5.281179 7.384965 1.379652 6.862046 6.588268 19 C 8.206969 10.361437 6.482056 1.159859 9.080729 20 C 5.645839 7.873283 2.463323 5.387454 6.876747 21 C 6.530893 8.781891 3.726336 4.831201 7.723880 22 C 7.238261 9.493713 4.871037 3.508696 8.325558 23 C 7.162206 9.377756 5.079534 2.595298 8.155159 24 C 6.362584 8.529825 4.247550 3.509274 7.353276 25 C 5.553357 7.738630 2.868490 4.832025 6.673685 26 C 3.993058 4.275900 4.420595 11.308231 4.589721 27 C 4.333059 4.331976 5.187456 11.481959 4.665090 28 C 5.394798 4.861525 6.538516 12.796457 5.475916 29 C 6.088637 5.318866 7.208849 13.881485 6.153339 30 C 5.852526 5.269387 6.681923 13.747315 6.096148 31 C 4.873209 4.766496 5.351248 12.525966 5.363030 32 H 2.099300 2.151369 6.393896 9.638221 1.080838 33 H 3.231551 2.148748 6.124028 12.220228 3.147833 34 H 3.266779 5.016093 1.926179 8.129232 4.389624 35 H 5.106440 6.101004 3.316504 10.930721 6.141674 36 H 6.955835 8.969662 3.347920 7.718619 8.263052 37 H 6.896346 9.101528 4.065804 5.634865 8.114501 38 H 8.056755 10.295979 5.827858 3.491315 9.114079 39 H 6.623586 8.678003 4.887666 3.492300 7.492227 40 H 5.165461 7.236037 2.525489 5.645542 6.256320 41 H 4.125891 4.411758 4.937698 10.680967 4.472405 42 H 7.024670 6.025622 8.283555 14.883981 6.961007 43 H 6.651596 5.946656 7.440718 14.657056 6.869588 44 H 3.262669 3.968794 4.036851 10.875011 4.124932 45 H 2.522465 4.196081 2.737421 9.113353 3.756082 46 H 5.645272 6.910211 3.002333 9.651788 6.643249 47 H 6.656369 7.875523 3.486605 10.576507 7.732392 48 H 6.074763 6.861123 4.184893 11.331691 6.938912 11 12 13 14 15 11 C 0.000000 12 C 2.522698 0.000000 13 C 3.346093 1.553562 0.000000 14 C 4.760572 2.549273 1.563839 0.000000 15 C 5.839196 3.921341 2.560283 1.535524 0.000000 16 C 5.443073 2.968056 2.521221 1.506479 2.487541 17 C 7.220812 4.774910 4.810227 3.917148 4.684007 18 C 6.668304 4.355223 4.256201 3.668890 4.359752 19 C 10.329981 8.891702 8.888830 8.909372 9.277303 20 C 7.372342 5.318646 5.261145 4.931397 5.495227 21 C 8.340899 6.338527 6.491826 6.137530 6.787209 22 C 9.211723 7.410086 7.553861 7.334003 7.902669 23 C 9.215194 7.603450 7.587562 7.528093 7.942713 24 C 8.348152 6.779733 6.569593 6.589197 6.879441 25 C 7.384014 5.594573 5.322060 5.229828 5.568335 26 C 3.218330 2.512411 1.526217 2.538096 3.003501 27 C 3.605827 3.567757 2.533153 3.629271 3.682346 28 C 4.237432 4.702532 3.806448 4.778967 4.684975 29 C 4.539618 5.064388 4.351026 5.133791 5.126092 30 C 4.232413 4.383425 3.849074 4.427596 4.658751 31 C 3.575460 3.107894 2.562998 3.125069 3.624979 32 H 3.131897 4.461703 5.200952 6.636462 7.615855 33 H 1.080476 2.854906 3.538958 4.812970 5.838193 34 H 4.374912 2.655324 1.924532 2.488042 3.075875 35 H 4.872716 2.750032 2.166476 1.092111 2.154493 36 H 8.144752 5.732901 5.869244 4.953818 5.683920 37 H 8.579015 6.487849 6.781067 6.303462 7.067136 38 H 10.039365 8.262388 8.510238 8.263381 8.883062 39 H 8.601749 7.242969 6.914300 7.064451 7.216537 40 H 6.851620 5.129123 4.619167 4.608400 4.789694 41 H 3.912929 3.807855 2.725415 3.871193 3.833224 42 H 5.363114 6.108972 5.433882 6.185439 6.093941 43 H 4.887205 5.066513 4.698364 5.102163 5.371753 44 H 2.733684 1.090365 2.190353 2.807873 4.226803 45 H 3.309038 1.090314 2.180523 2.761931 4.198710 46 H 6.023482 4.220544 2.781785 2.169522 1.092030 47 H 6.795353 4.715392 3.510914 2.171533 1.092348 48 H 5.800499 4.242399 2.824903 2.173991 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226566 1.365991 0.000000 19 C 7.734909 6.613651 5.702191 0.000000 20 C 3.596584 2.537508 1.474678 4.227595 0.000000 21 C 4.716939 3.034764 2.503545 3.719584 1.400252 22 C 5.972922 4.411615 3.775457 2.453550 2.420877 23 C 6.316451 5.202706 4.266760 1.435439 2.792156 24 C 5.538500 4.939349 3.764801 2.453799 2.421013 25 C 4.155889 3.756635 2.486855 3.720110 1.399864 26 C 3.866642 6.243142 5.748586 10.258943 6.749631 27 C 4.882226 7.240944 6.555039 10.498521 7.364179 28 C 6.137895 8.534805 7.909075 11.834384 8.745701 29 C 6.585729 8.991414 8.551379 12.879886 9.539337 30 C 5.874167 8.214117 7.955350 12.694183 9.079951 31 C 4.527771 6.848299 6.598228 11.451427 7.747351 32 H 6.812278 8.021567 7.119254 8.896338 7.199172 33 H 5.697750 7.609066 7.193432 11.235029 8.049768 34 H 2.453002 4.195295 3.175523 7.072087 3.772357 35 H 2.120040 4.267310 4.329112 9.790047 5.699080 36 H 3.489708 1.079777 2.208778 6.611384 2.940066 37 H 4.822887 2.753555 2.729223 4.584743 2.161142 38 H 6.859521 5.077111 4.648608 2.675375 3.403673 39 H 6.179946 5.875690 4.633384 2.675772 3.403983 40 H 3.778684 4.023031 2.686516 4.593604 2.150941 41 H 4.904156 7.143549 6.283597 9.740626 6.905678 42 H 7.650914 10.059219 9.629220 13.898549 10.611239 43 H 6.517756 8.773183 8.654870 13.585927 9.854546 44 H 3.356292 5.095668 4.951205 9.787906 6.059430 45 H 2.579507 3.930919 3.509023 8.029909 4.423316 46 H 2.771880 4.805893 4.202556 8.590781 5.103069 47 H 2.697417 4.501036 4.416749 9.468612 5.611766 48 H 3.440371 5.716488 5.412571 10.249893 6.538614 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407636 1.399696 0.000000 24 C 2.789252 2.426722 1.399146 0.000000 25 C 2.414406 2.789166 2.407566 1.386119 0.000000 26 C 8.005926 9.042509 8.998171 7.904872 6.702688 27 C 8.679019 9.581302 9.337838 8.132037 7.056856 28 C 10.062218 10.964608 10.698363 9.472418 8.421649 29 C 10.818392 11.820469 11.681098 10.510617 9.378349 30 C 10.293818 11.396438 11.419657 10.343280 9.121389 31 C 8.937322 10.064374 10.147771 9.122028 7.867734 32 H 7.957461 8.391107 8.115300 7.366371 6.878085 33 H 9.046904 10.005282 10.067641 9.182902 8.135450 34 H 5.091769 5.978429 5.818371 4.709274 3.526873 35 H 6.793362 8.061454 8.385709 7.534688 6.162445 36 H 2.942620 4.261961 5.272391 5.281510 4.281313 37 H 1.084398 2.133401 3.385694 3.873414 3.401989 38 H 2.146845 1.083863 2.157592 3.408501 3.873004 39 H 3.873227 3.408610 2.157029 1.083983 2.147638 40 H 3.395698 3.872718 3.390745 2.142437 1.083568 41 H 8.239206 9.026562 8.651159 7.392612 6.419270 42 H 11.896396 12.887329 12.719954 11.529827 10.419484 43 H 11.021413 12.176204 12.282779 11.252741 9.998110 44 H 6.996756 8.149099 8.469437 7.717516 6.493361 45 H 5.341653 6.429091 6.724605 6.024211 4.851477 46 H 6.461798 7.448969 7.319373 6.159727 4.928234 47 H 6.817070 7.974666 8.117596 7.145148 5.828766 48 H 7.844218 8.946385 8.938264 7.824901 6.542802 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405794 1.385310 0.000000 29 C 2.825210 2.428903 1.384949 0.000000 30 C 2.443019 2.785968 2.380735 1.390396 0.000000 31 C 1.394883 2.378962 2.720503 2.394066 1.384310 32 H 5.559844 5.492849 6.270301 7.037692 7.091135 33 H 3.049833 3.543612 3.918404 3.899879 3.445981 34 H 3.196770 3.609153 4.993495 5.876986 5.634933 35 H 2.758447 4.040162 4.998695 5.055730 4.099483 36 H 7.296789 8.316134 9.604963 10.031205 9.209429 37 H 8.304597 9.118399 10.487219 11.129014 10.480112 38 H 10.013838 10.597445 11.981631 12.807362 12.337609 39 H 8.131926 8.174654 9.461985 10.592988 10.567275 40 H 5.898258 6.137630 7.480692 8.486291 8.320352 41 H 2.146036 1.081635 2.145995 3.402900 3.867496 42 H 3.908191 3.404878 2.147695 1.083162 2.162225 43 H 3.410127 3.868862 3.377268 2.162203 1.083386 44 H 2.752674 3.992909 4.928477 4.987745 4.059071 45 H 3.461356 4.469123 5.690052 6.121648 5.430996 46 H 3.332335 3.678379 4.770583 5.475984 5.248138 47 H 4.010178 4.743033 5.666741 5.989898 5.425429 48 H 2.668770 3.205967 3.956707 4.270857 3.875464 31 32 33 34 35 31 C 0.000000 32 H 6.399887 0.000000 33 H 2.983860 4.162718 0.000000 34 H 4.434769 5.025464 4.939885 0.000000 35 H 2.823841 7.125640 4.717878 3.490894 0.000000 36 H 7.845957 8.835647 8.537874 5.235524 5.212380 37 H 9.101454 8.415225 9.218528 5.622252 6.806248 38 H 10.990907 9.137607 10.837015 6.999159 8.928219 39 H 9.422493 7.414195 9.463085 4.995894 8.072186 40 H 7.124710 6.525076 7.563241 2.752301 5.623868 41 H 3.367021 5.154810 4.126624 3.169575 4.522660 42 H 3.386795 7.796129 4.661889 6.930403 6.063011 43 H 2.135606 7.883691 3.961802 6.556504 4.572174 44 H 2.821693 5.160994 2.696186 3.633675 2.562577 45 H 4.113865 4.605372 3.796699 2.539852 3.070312 46 H 4.258828 7.389996 6.180168 2.647932 3.061399 47 H 4.432616 8.586589 6.758191 3.889045 2.512502 48 H 3.076645 7.833501 5.640758 3.742970 2.473996 36 37 38 39 40 36 H 0.000000 37 H 2.336585 0.000000 38 H 4.726876 2.457379 0.000000 39 H 6.291876 4.957355 4.303493 0.000000 40 H 4.747505 4.298111 4.956563 2.472104 0.000000 41 H 8.219283 8.790094 10.065017 7.332738 5.455338 42 H 11.095127 12.212085 13.878729 11.571431 9.507723 43 H 9.719448 11.124009 13.085609 11.529130 9.238595 44 H 5.985753 7.000133 8.945299 8.242203 6.075815 45 H 4.836429 5.447358 7.241112 6.598744 4.561165 46 H 5.816755 6.899258 8.475901 6.380994 4.040912 47 H 5.393004 7.007448 8.908471 7.556189 5.157991 48 H 6.714299 8.125890 9.936872 8.085964 5.700405 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950475 2.518482 0.000000 44 H 4.475716 5.984702 4.538880 0.000000 45 H 4.538477 7.176819 6.087570 1.771947 0.000000 46 H 3.518045 6.435842 6.082546 4.762056 4.411385 47 H 4.911940 6.909333 6.005820 4.906837 4.853053 48 H 3.564040 5.172070 4.573602 4.424083 4.756305 46 47 48 46 H 0.000000 47 H 1.775956 0.000000 48 H 1.774637 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319086 0.0729731 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4724249286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4299687640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000080 -0.000015 0.000008 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3661 3511. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006095 0.000003245 0.000002588 2 9 -0.000000426 0.000003260 0.000001336 3 9 -0.000000573 -0.000001402 -0.000001382 4 8 0.000000064 -0.000003256 0.000001381 5 7 -0.000000651 -0.000000872 -0.000001088 6 7 0.000004700 -0.000001947 -0.000001566 7 7 0.000004108 -0.000002231 0.000000095 8 7 -0.000001333 0.000001746 0.000000313 9 7 0.000002291 -0.000004146 -0.000000787 10 6 0.000001284 -0.000000959 0.000001362 11 6 -0.000002068 -0.000003635 0.000000322 12 6 0.000002356 -0.000000084 -0.000000098 13 6 -0.000004432 0.000008178 0.000001539 14 6 -0.000001745 0.000000453 -0.000002512 15 6 -0.000002787 0.000003994 0.000002408 16 6 0.000010110 -0.000003368 0.000002953 17 6 -0.000000125 0.000003206 0.000000204 18 6 0.000002363 0.000000361 -0.000003255 19 6 -0.000003820 -0.000000389 -0.000004046 20 6 -0.000000911 0.000000184 -0.000000561 21 6 0.000000146 -0.000000919 -0.000002969 22 6 0.000005056 -0.000001595 -0.000000696 23 6 -0.000001478 -0.000002263 0.000001027 24 6 -0.000000373 -0.000002371 0.000001404 25 6 -0.000001146 0.000001139 -0.000000379 26 6 0.000000269 -0.000000066 0.000000124 27 6 0.000000802 0.000000221 -0.000002349 28 6 -0.000004140 0.000000951 0.000002270 29 6 -0.000000378 0.000000444 -0.000000303 30 6 0.000000712 0.000000855 -0.000000454 31 6 0.000000028 -0.000000224 0.000000643 32 1 0.000002461 -0.000002697 -0.000001231 33 1 0.000001811 0.000000743 -0.000000360 34 1 -0.000000196 -0.000000265 -0.000000875 35 1 0.000000224 0.000001422 0.000000881 36 1 -0.000000593 0.000000608 0.000001639 37 1 0.000001103 -0.000000794 -0.000000043 38 1 0.000001602 -0.000001315 -0.000001361 39 1 -0.000001994 -0.000002342 -0.000001113 40 1 -0.000001782 -0.000001535 -0.000001282 41 1 -0.000001136 -0.000000404 -0.000000531 42 1 -0.000000928 0.000001080 0.000001143 43 1 -0.000000031 0.000002204 0.000001873 44 1 0.000000104 0.000001208 0.000000182 45 1 0.000001195 -0.000000115 0.000000129 46 1 -0.000000210 -0.000000329 0.000000831 47 1 -0.000001854 0.000002327 0.000000753 48 1 -0.000001584 0.000001690 0.000001839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010110 RMS 0.000002169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005287 RMS 0.000001185 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 DE= 8.79D-10 DEPred=-3.38D-11 R=-2.60D+01 Trust test=-2.60D+01 RLast= 3.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00159 0.00287 0.00330 0.00527 Eigenvalues --- 0.00657 0.00754 0.00865 0.01023 0.01260 Eigenvalues --- 0.01421 0.01580 0.01697 0.01817 0.01844 Eigenvalues --- 0.01858 0.01958 0.02008 0.02060 0.02108 Eigenvalues --- 0.02147 0.02201 0.02212 0.02258 0.02356 Eigenvalues --- 0.02369 0.02401 0.02499 0.02587 0.02665 Eigenvalues --- 0.02798 0.03240 0.03661 0.04026 0.04424 Eigenvalues --- 0.04863 0.04954 0.05086 0.05249 0.05341 Eigenvalues --- 0.05471 0.05642 0.05949 0.06391 0.06808 Eigenvalues --- 0.07600 0.07831 0.08393 0.08564 0.09430 Eigenvalues --- 0.11038 0.11704 0.12741 0.13017 0.13549 Eigenvalues --- 0.13951 0.14187 0.14531 0.15193 0.15344 Eigenvalues --- 0.15509 0.15574 0.15783 0.16043 0.16061 Eigenvalues --- 0.16877 0.17424 0.17544 0.18284 0.18922 Eigenvalues --- 0.20285 0.20769 0.21256 0.21564 0.22097 Eigenvalues --- 0.22426 0.22769 0.23030 0.23191 0.23271 Eigenvalues --- 0.24023 0.24194 0.24578 0.24945 0.25176 Eigenvalues --- 0.26143 0.27607 0.28486 0.29113 0.29392 Eigenvalues --- 0.30438 0.31369 0.32808 0.33449 0.33773 Eigenvalues --- 0.34049 0.34175 0.34573 0.34778 0.34969 Eigenvalues --- 0.35101 0.35205 0.35297 0.35473 0.35539 Eigenvalues --- 0.35596 0.35683 0.35927 0.36126 0.36201 Eigenvalues --- 0.36383 0.37155 0.37512 0.38410 0.39870 Eigenvalues --- 0.41034 0.41546 0.41583 0.42139 0.43033 Eigenvalues --- 0.44192 0.45053 0.46123 0.46665 0.47204 Eigenvalues --- 0.48037 0.48102 0.48360 0.49400 0.50181 Eigenvalues --- 0.51299 0.51437 0.52488 0.54269 0.59450 Eigenvalues --- 0.60753 0.64156 1.25390 Eigenvalue 1 is 5.36D-07 Eigenvector: D19 D16 D18 D15 D17 1 -0.29626 -0.29477 -0.28148 -0.27999 -0.20053 D14 D33 D6 D52 D50 1 -0.19904 0.16481 0.15520 -0.15503 -0.15374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 197 196 195 194 193 RFO step: Lambda=-6.82328759D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02200 0.71089 -0.05916 -0.15651 0.48278 Iteration 1 RMS(Cart)= 0.00015338 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 3.27536 0.00000 0.00002 0.00001 0.00003 3.27539 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55984 R4 2.54147 0.00000 0.00001 0.00001 0.00002 2.54149 R5 2.65407 0.00000 0.00001 0.00000 0.00001 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00000 0.00001 0.00002 2.55560 R8 2.54012 0.00000 -0.00001 -0.00001 -0.00002 2.54011 R9 2.73570 0.00000 -0.00001 0.00001 0.00001 2.73571 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56898 R12 2.49731 0.00000 0.00001 -0.00001 0.00000 2.49731 R13 2.46224 0.00000 -0.00001 0.00000 -0.00001 2.46223 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00001 0.00001 2.04250 R17 2.04180 0.00000 0.00000 -0.00001 -0.00001 2.04179 R18 2.93581 0.00000 -0.00002 -0.00004 -0.00005 2.93575 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 -0.00001 0.00003 0.00002 2.95525 R22 2.88413 0.00000 0.00000 -0.00002 -0.00002 2.88411 R23 2.90172 0.00000 -0.00001 -0.00001 -0.00002 2.90169 R24 2.84683 0.00000 0.00000 -0.00001 -0.00001 2.84682 R25 2.06379 0.00000 0.00000 -0.00001 -0.00001 2.06378 R26 2.06364 0.00000 0.00001 0.00000 0.00001 2.06365 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06424 R28 2.06411 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 0.00000 -0.00001 -0.00001 2.78672 R32 2.71259 0.00000 0.00000 0.00003 0.00003 2.71261 R33 2.64609 0.00000 0.00000 -0.00002 -0.00003 2.64607 R34 2.64536 0.00000 0.00000 -0.00001 -0.00001 2.64535 R35 2.61840 0.00000 0.00000 0.00001 0.00002 2.61842 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 -0.00001 -0.00001 -0.00002 2.64502 R38 2.04820 0.00000 0.00000 0.00000 -0.00001 2.04820 R39 2.64400 0.00000 0.00000 0.00002 0.00002 2.64402 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00001 2.63381 R44 2.63595 0.00000 0.00000 -0.00002 -0.00002 2.63593 R45 2.61786 0.00000 -0.00001 -0.00001 -0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00002 0.00002 2.61719 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 -0.00001 0.00002 0.00001 1.56334 A2 1.86061 0.00000 0.00001 -0.00004 -0.00003 1.86058 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00002 0.00002 2.11302 A5 2.25552 0.00000 0.00000 -0.00002 -0.00003 2.25550 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00001 1.78572 A8 1.95766 0.00000 0.00000 0.00001 0.00001 1.95767 A9 2.00893 0.00000 0.00000 -0.00001 -0.00001 2.00892 A10 2.12277 0.00000 0.00000 0.00001 0.00001 2.12278 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00001 0.00001 0.00001 2.14438 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95451 -0.00001 -0.00002 -0.00003 -0.00005 1.95446 A16 1.90062 0.00000 0.00001 -0.00001 0.00000 1.90062 A17 1.86029 0.00000 0.00000 0.00001 0.00001 1.86030 A18 1.93134 0.00000 0.00000 -0.00002 -0.00002 1.93132 A19 1.91787 0.00000 0.00000 0.00006 0.00007 1.91794 A20 1.89708 0.00000 0.00000 -0.00001 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00001 0.00001 1.91355 A22 1.92947 0.00000 -0.00002 0.00001 -0.00001 1.92946 A23 1.86965 0.00000 -0.00001 0.00000 -0.00001 1.86964 A24 1.91499 0.00000 0.00001 0.00003 0.00004 1.91504 A25 1.90809 0.00000 0.00001 -0.00003 -0.00002 1.90806 A26 1.92753 0.00000 0.00001 -0.00003 -0.00002 1.92751 A27 1.94413 0.00000 0.00000 -0.00001 -0.00001 1.94412 A28 1.92664 0.00000 -0.00001 0.00001 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00001 0.00002 1.88491 A30 1.91485 0.00000 -0.00002 -0.00001 -0.00003 1.91482 A31 1.90221 0.00000 0.00001 -0.00001 0.00000 1.90221 A32 1.88993 0.00000 0.00001 0.00001 0.00002 1.88996 A33 1.92286 0.00000 0.00000 0.00001 0.00002 1.92287 A34 1.92530 0.00000 0.00000 0.00002 0.00001 1.92532 A35 1.92877 0.00000 0.00000 -0.00002 -0.00002 1.92875 A36 1.89866 0.00000 0.00000 0.00000 0.00001 1.89867 A37 1.89668 0.00000 0.00000 -0.00002 -0.00002 1.89666 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98477 0.00000 0.00001 -0.00002 -0.00002 1.98475 A40 2.14641 0.00000 -0.00001 0.00003 0.00002 2.14643 A41 2.15191 0.00000 0.00001 -0.00001 0.00000 2.15191 A42 1.92595 0.00000 0.00000 -0.00002 -0.00001 1.92593 A43 2.10973 0.00000 0.00000 0.00004 0.00004 2.10977 A44 2.24729 0.00000 0.00000 -0.00003 -0.00003 2.24727 A45 1.99294 0.00000 0.00000 0.00001 0.00002 1.99296 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20842 A48 2.11335 0.00000 0.00001 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07940 0.00000 -0.00001 0.00001 0.00001 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00001 2.10631 A52 2.10029 0.00000 0.00000 -0.00001 -0.00001 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08793 A55 2.09921 0.00000 0.00000 0.00001 0.00002 2.09922 A56 2.09600 0.00000 0.00000 -0.00001 -0.00001 2.09599 A57 2.09184 0.00000 0.00001 0.00001 0.00003 2.09186 A58 2.09286 0.00000 -0.00001 -0.00001 -0.00002 2.09284 A59 2.09848 0.00000 0.00000 -0.00001 -0.00001 2.09847 A60 2.08787 0.00000 0.00000 0.00000 0.00001 2.08788 A61 2.09573 0.00000 0.00000 -0.00002 -0.00002 2.09570 A62 2.09958 0.00000 0.00000 0.00002 0.00002 2.09960 A63 2.10633 0.00000 0.00000 -0.00001 -0.00001 2.10632 A64 2.08527 0.00000 0.00000 -0.00001 -0.00001 2.08526 A65 2.09157 0.00000 0.00000 0.00002 0.00002 2.09159 A66 2.09924 0.00000 0.00000 0.00000 0.00001 2.09925 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13975 A68 2.04377 0.00000 0.00000 0.00001 0.00001 2.04378 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 -0.00002 -0.00002 2.08883 A71 2.10130 0.00000 0.00000 0.00002 0.00002 2.10132 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 -0.00001 -0.00001 2.07603 A74 2.13824 0.00000 0.00001 0.00000 0.00001 2.13825 A75 2.06201 0.00000 0.00000 -0.00001 -0.00001 2.06200 A76 2.10255 0.00000 0.00000 -0.00001 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00001 0.00001 2.11864 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11827 0.00000 0.00001 0.00002 0.00003 2.11830 A80 2.08328 0.00000 -0.00001 -0.00002 -0.00003 2.08325 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14149 0.00000 0.00002 -0.00002 -0.00001 3.14148 A85 3.14189 0.00000 0.00000 -0.00009 -0.00009 3.14181 D1 0.00026 0.00000 0.00000 -0.00004 -0.00005 0.00022 D2 3.12762 0.00000 -0.00001 -0.00002 -0.00003 3.12760 D3 0.00807 0.00000 0.00000 0.00003 0.00002 0.00810 D4 -3.11312 0.00000 0.00003 0.00002 0.00005 -3.11308 D5 1.26447 0.00000 0.00000 -0.00005 -0.00005 1.26442 D6 -0.84896 0.00000 0.00000 -0.00011 -0.00011 -0.84907 D7 -2.95000 0.00000 0.00001 -0.00008 -0.00007 -2.95008 D8 0.00506 0.00000 0.00001 0.00002 0.00004 0.00510 D9 3.08669 0.00000 -0.00003 0.00003 0.00000 3.08669 D10 -0.00607 0.00000 -0.00001 -0.00003 -0.00004 -0.00611 D11 -3.14014 0.00000 0.00000 -0.00004 -0.00005 -3.14018 D12 -3.08135 0.00000 0.00003 -0.00004 0.00000 -3.08135 D13 0.06777 0.00000 0.00004 -0.00005 -0.00001 0.06777 D14 -1.58263 0.00000 0.00003 0.00014 0.00017 -1.58246 D15 2.55893 0.00000 0.00004 0.00019 0.00023 2.55916 D16 0.51524 0.00000 0.00003 0.00020 0.00023 0.51547 D17 1.48601 0.00000 -0.00002 0.00015 0.00013 1.48614 D18 -0.65561 0.00000 -0.00001 0.00020 0.00019 -0.65542 D19 -2.69930 0.00000 -0.00002 0.00021 0.00019 -2.69911 D20 -0.00260 0.00000 -0.00001 -0.00001 -0.00002 -0.00263 D21 3.13199 0.00000 0.00000 -0.00002 -0.00002 3.13197 D22 -0.00086 0.00000 0.00000 -0.00001 0.00000 -0.00087 D23 -3.13533 0.00000 -0.00001 0.00000 0.00000 -3.13533 D24 0.00412 0.00000 0.00000 0.00002 0.00002 0.00414 D25 3.13783 0.00000 0.00000 0.00004 0.00003 3.13786 D26 -0.00854 0.00000 0.00001 0.00004 0.00005 -0.00849 D27 -3.13585 0.00000 0.00002 0.00002 0.00004 -3.13581 D28 0.01517 0.00000 -0.00001 -0.00002 -0.00003 0.01514 D29 -3.13628 0.00000 -0.00002 -0.00001 -0.00003 -3.13631 D30 0.95276 0.00000 -0.00003 -0.00007 -0.00010 0.95266 D31 3.07491 0.00000 -0.00005 -0.00002 -0.00007 3.07484 D32 -1.09199 0.00000 -0.00003 -0.00006 -0.00009 -1.09207 D33 3.07685 0.00000 -0.00003 -0.00012 -0.00015 3.07670 D34 -1.08419 0.00000 -0.00005 -0.00007 -0.00012 -1.08431 D35 1.03210 0.00000 -0.00003 -0.00011 -0.00014 1.03196 D36 -1.11119 0.00000 -0.00003 -0.00010 -0.00012 -1.11131 D37 1.01096 0.00000 -0.00004 -0.00005 -0.00010 1.01086 D38 3.12725 0.00000 -0.00002 -0.00009 -0.00011 3.12714 D39 -1.04237 0.00000 0.00003 0.00007 0.00010 -1.04227 D40 1.08945 0.00000 0.00000 0.00005 0.00005 1.08951 D41 -3.13062 0.00000 0.00002 0.00007 0.00009 -3.13053 D42 3.12825 0.00000 0.00004 0.00002 0.00006 3.12831 D43 -1.02311 0.00000 0.00001 0.00000 0.00001 -1.02310 D44 1.04000 0.00000 0.00002 0.00003 0.00005 1.04005 D45 1.02371 0.00000 0.00001 0.00006 0.00007 1.02378 D46 -3.12766 0.00000 -0.00002 0.00004 0.00003 -3.12763 D47 -1.06455 0.00000 0.00000 0.00007 0.00006 -1.06448 D48 -0.02880 0.00000 0.00002 0.00011 0.00012 -0.02868 D49 -3.13851 0.00000 0.00002 0.00008 0.00009 -3.13842 D50 2.04344 0.00000 0.00002 0.00010 0.00013 2.04356 D51 -1.06627 0.00000 0.00002 0.00008 0.00010 -1.06618 D52 -2.13108 0.00000 0.00004 0.00011 0.00015 -2.13093 D53 1.04240 0.00000 0.00004 0.00008 0.00012 1.04252 D54 1.00700 0.00000 0.00004 -0.00006 -0.00001 1.00699 D55 3.10346 0.00000 0.00005 -0.00003 0.00002 3.10348 D56 -1.08922 0.00000 0.00005 -0.00003 0.00001 -1.08921 D57 -1.13161 0.00000 0.00007 -0.00005 0.00002 -1.13160 D58 0.96485 0.00000 0.00007 -0.00003 0.00004 0.96489 D59 3.05535 0.00000 0.00007 -0.00003 0.00004 3.05539 D60 3.08495 0.00000 0.00006 -0.00005 0.00001 3.08496 D61 -1.10177 0.00000 0.00006 -0.00003 0.00003 -1.10174 D62 0.98873 0.00000 0.00006 -0.00003 0.00003 0.98876 D63 2.36975 0.00000 -0.00005 0.00005 0.00001 2.36975 D64 -0.78743 0.00000 -0.00005 0.00008 0.00002 -0.78741 D65 -1.76448 0.00000 -0.00006 0.00004 -0.00003 -1.76450 D66 1.36153 0.00000 -0.00007 0.00006 -0.00001 1.36152 D67 0.30973 0.00000 -0.00005 0.00003 -0.00003 0.30970 D68 -2.84745 0.00000 -0.00006 0.00005 -0.00001 -2.84746 D69 -0.01467 0.00000 0.00001 -0.00001 0.00000 -0.01467 D70 3.13762 0.00000 0.00002 -0.00002 -0.00001 3.13762 D71 3.10447 0.00000 -0.00002 0.00000 -0.00002 3.10445 D72 -0.02642 0.00000 -0.00002 -0.00001 -0.00003 -0.02645 D73 2.83198 0.00000 0.00000 -0.00003 -0.00002 2.83196 D74 -0.30740 0.00000 0.00000 0.00002 0.00002 -0.30738 D75 -0.32080 0.00000 0.00000 -0.00001 -0.00001 -0.32082 D76 2.82301 0.00000 -0.00001 0.00003 0.00002 2.82303 D77 3.13257 0.00000 0.00002 0.00001 0.00003 3.13260 D78 -0.02755 0.00000 0.00002 0.00003 0.00005 -0.02751 D79 -0.01123 0.00000 0.00002 -0.00003 0.00000 -0.01123 D80 3.11183 0.00000 0.00003 -0.00002 0.00001 3.11184 D81 -3.13623 0.00000 0.00000 -0.00008 -0.00007 -3.13631 D82 -0.00113 0.00000 -0.00002 -0.00003 -0.00005 -0.00118 D83 0.00753 0.00000 0.00000 -0.00004 -0.00004 0.00750 D84 -3.14055 0.00000 -0.00003 0.00001 -0.00001 -3.14057 D85 0.00731 0.00000 -0.00003 0.00007 0.00004 0.00735 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13922 D87 -3.11601 0.00000 -0.00003 0.00006 0.00003 -3.11598 D88 0.01591 0.00000 -0.00001 -0.00001 -0.00002 0.01589 D89 3.13797 0.00000 0.00000 -0.00008 -0.00008 3.13789 D90 0.00039 0.00000 0.00001 -0.00005 -0.00004 0.00035 D91 0.00604 0.00000 -0.00002 -0.00001 -0.00003 0.00601 D92 -3.13155 0.00000 -0.00001 0.00002 0.00001 -3.13154 D93 3.14158 0.00000 0.00002 0.00001 0.00004 -3.14157 D94 0.00316 0.00000 0.00002 0.00003 0.00005 0.00321 D95 -0.00403 0.00000 0.00002 -0.00002 0.00000 -0.00403 D96 3.14074 0.00000 0.00002 0.00000 0.00002 3.14075 D97 0.00000 0.00000 -0.00002 0.00006 0.00004 0.00004 D98 -3.13507 0.00000 0.00001 0.00001 0.00002 -3.13506 D99 3.13842 0.00000 -0.00002 0.00004 0.00002 3.13844 D100 0.00334 0.00000 0.00001 -0.00001 0.00000 0.00334 D101 -3.10966 0.00000 0.00001 -0.00006 -0.00005 -3.10972 D102 0.02720 0.00000 0.00000 -0.00004 -0.00003 0.02717 D103 0.00176 0.00000 0.00001 -0.00003 -0.00002 0.00173 D104 3.13862 0.00000 0.00001 -0.00001 -0.00001 3.13862 D105 -0.02214 0.00000 0.00000 0.00004 0.00003 -0.02210 D106 3.10874 0.00000 -0.00002 0.00004 0.00002 3.10877 D107 -3.13280 0.00000 0.00000 0.00001 0.00000 -3.13280 D108 -0.00192 0.00000 -0.00002 0.00001 -0.00001 -0.00193 D109 3.13916 0.00000 0.00001 0.00003 0.00003 3.13919 D110 -0.00045 0.00000 0.00001 0.00002 0.00003 -0.00041 D111 0.00232 0.00000 0.00001 0.00001 0.00002 0.00234 D112 -3.13728 0.00000 0.00001 0.00001 0.00002 -3.13726 D113 -3.14041 0.00000 -0.00001 0.00000 -0.00001 -3.14043 D114 0.00065 0.00000 -0.00002 -0.00001 -0.00003 0.00062 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14025 0.00000 -0.00002 -0.00001 -0.00003 3.14021 D117 0.00069 0.00000 0.00000 -0.00002 -0.00002 0.00067 D118 3.14117 0.00000 -0.00001 -0.00001 -0.00002 3.14115 D119 -3.14037 0.00000 0.00001 -0.00001 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00002 0.00002 3.13178 D122 0.00070 0.00000 0.00001 0.00001 0.00003 0.00072 D123 -0.00874 0.00000 0.00001 0.00001 0.00002 -0.00872 D124 -3.13981 0.00000 0.00003 0.00000 0.00003 -3.13978 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000832 0.000006 NO RMS Displacement 0.000153 0.000004 NO Predicted change in Energy=-1.194658D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992982 7.927527 6.677194 2 9 0 -2.006841 10.812577 2.835871 3 9 0 2.411889 9.469181 -0.000177 4 8 0 1.073005 8.393393 4.471259 5 7 0 1.117341 11.169646 5.084424 6 7 0 2.151998 10.906363 5.914520 7 7 0 2.699637 12.550902 4.462327 8 7 0 -0.511435 7.358191 6.486220 9 7 0 3.789945 4.282324 11.978651 10 6 0 3.071677 11.759209 5.502954 11 6 0 1.464017 12.145383 4.227371 12 6 0 -0.104831 10.396119 5.145353 13 6 0 -0.064454 9.169013 4.193488 14 6 0 -1.365204 8.319454 4.372156 15 6 0 -1.373765 7.104274 3.433510 16 6 0 -1.499448 7.859271 5.800328 17 6 0 -2.209362 7.235459 8.040472 18 6 0 -0.891022 7.007012 7.765284 19 6 0 2.997919 4.744491 11.268462 20 6 0 0.109611 6.428918 8.681359 21 6 0 -0.108521 6.398330 10.064164 22 6 0 0.832710 5.843533 10.916333 23 6 0 2.017495 5.316288 10.389630 24 6 0 2.251327 5.349127 9.010542 25 6 0 1.300596 5.902683 8.167322 26 6 0 0.062492 9.652407 2.751436 27 6 0 1.187942 9.325362 1.997151 28 6 0 1.313186 9.799557 0.701576 29 6 0 0.352918 10.600252 0.105861 30 6 0 -0.775532 10.932698 0.846995 31 6 0 -0.899175 10.457874 2.141441 32 1 0 4.042831 11.816484 5.973913 33 1 0 0.794440 12.524888 3.469044 34 1 0 0.904619 7.946458 5.320438 35 1 0 -2.219782 8.957057 4.135816 36 1 0 -2.757868 7.021745 8.945671 37 1 0 -1.011759 6.825349 10.485751 38 1 0 0.658082 5.825315 11.985878 39 1 0 3.170124 4.940770 8.605481 40 1 0 1.475443 5.924414 7.098174 41 1 0 1.961198 8.705244 2.430122 42 1 0 0.485397 10.953766 -0.909381 43 1 0 -1.558825 11.556062 0.432754 44 1 0 -0.946124 11.045174 4.900703 45 1 0 -0.210260 10.061491 6.177676 46 1 0 -0.494589 6.482344 3.614598 47 1 0 -2.270375 6.502910 3.599892 48 1 0 -1.365046 7.426720 2.389952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904259 0.000000 3 F 8.727922 5.419692 0.000000 4 O 4.649240 4.244101 4.789956 0.000000 5 N 5.472020 3.865747 5.515488 2.843504 0.000000 6 N 5.993826 5.175212 6.092346 3.092287 1.352365 7 N 7.660753 5.274284 5.430815 4.464403 2.190556 8 N 2.553172 5.243479 7.421285 2.764446 4.375515 9 N 9.348853 12.642680 13.126113 8.980177 10.104869 10 C 7.269162 5.813845 5.997000 4.048185 2.083791 11 C 6.607328 3.969824 5.092414 3.780185 1.344168 12 C 4.096571 3.020727 5.802549 2.419216 1.447674 13 C 4.035636 2.883972 4.879468 1.404477 2.488562 14 C 2.848942 2.997921 5.891147 2.441342 3.846290 15 C 3.717674 3.809130 5.631534 2.953884 5.045629 16 C 1.733262 4.215148 7.178875 2.944355 4.280033 17 C 1.718007 6.318597 9.539262 4.985381 5.939949 18 C 2.539591 6.326650 8.790557 4.077997 5.343038 19 C 8.191603 11.531604 12.233085 7.951211 9.113809 20 C 3.986050 7.606943 9.482234 4.744706 6.035559 21 C 4.704266 8.679713 10.820054 6.054491 7.004713 22 C 6.078589 9.901935 11.610742 6.935309 7.903142 23 C 6.760594 10.171714 11.195989 6.737044 7.950930 24 C 6.292490 9.279431 9.909273 5.591161 7.111875 25 C 4.975469 7.966842 8.981254 4.462770 6.105632 26 C 5.265236 2.373871 3.622791 2.358823 2.976164 27 C 6.429376 3.622416 2.346924 2.646316 3.596891 28 C 7.599710 4.074801 1.344899 4.030570 4.596179 29 C 7.843528 3.614761 2.351581 4.944234 5.068988 30 C 6.923825 2.342259 3.608218 4.795878 4.647033 31 C 5.599977 1.354611 4.065364 3.685054 3.637870 32 H 8.069774 6.888663 6.622655 4.774452 3.125393 33 H 6.765539 3.343664 4.897855 4.260432 2.133166 34 H 4.127038 4.781665 5.735809 0.974274 3.238811 35 H 2.848925 2.275556 6.230657 3.357481 4.114826 36 H 2.453917 7.229393 10.618123 6.047923 6.865242 37 H 4.432285 8.683827 11.343100 6.555846 7.251228 38 H 6.777292 10.756264 12.649866 7.952149 8.740872 39 H 7.114977 9.724582 9.753911 5.780165 7.443834 40 H 4.914927 7.361227 7.989299 3.627464 5.629910 41 H 6.571633 4.511188 2.587099 2.247749 3.718963 42 H 8.877689 4.500899 2.596539 5.987661 6.030892 43 H 7.363159 2.555085 4.506559 5.765286 5.380447 44 H 4.131013 2.332972 6.146433 3.360542 2.075363 45 H 3.542155 3.867751 6.737386 2.709460 2.045906 46 H 4.208327 4.652337 5.516831 2.615975 5.170058 47 H 3.467201 4.384793 6.609301 3.938451 5.954736 48 H 4.613180 3.474877 4.914225 3.348192 5.237549 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473281 6.432059 0.000000 9 N 9.128770 11.227345 7.624279 0.000000 10 C 1.320055 1.359447 5.759728 9.917377 0.000000 11 C 2.203397 1.321517 5.649957 11.283615 2.088256 12 C 2.438287 3.602035 3.345483 9.962014 3.475068 13 C 3.300453 4.376031 2.955586 9.967190 4.273071 14 C 4.630517 5.868238 2.474311 10.036570 5.726826 15 C 5.748242 6.878723 3.182314 10.375294 6.761137 16 C 4.757191 6.436922 1.302957 8.885038 6.016073 17 C 6.084132 8.071885 2.305150 7.760280 7.402208 18 C 5.281121 7.384922 1.379644 6.862058 6.588209 19 C 8.206640 10.361105 6.482039 1.159859 9.080352 20 C 5.645729 7.873192 2.463307 5.387472 6.876635 21 C 6.530838 8.781826 3.726305 4.831230 7.723815 22 C 7.238156 9.493598 4.871018 3.508723 8.325435 23 C 7.161958 9.377520 5.079514 2.595313 8.154884 24 C 6.362239 8.529525 4.247516 3.509286 7.352911 25 C 5.553090 7.738418 2.868460 4.832044 6.673416 26 C 3.992936 4.275857 4.420570 11.308103 4.589625 27 C 4.332983 4.332023 5.187426 11.481855 4.665054 28 C 5.394758 4.861626 6.538473 12.796352 5.475926 29 C 6.088588 5.318922 7.208818 13.881373 6.153328 30 C 5.852429 5.269347 6.681894 13.747175 6.096072 31 C 4.873081 4.766416 5.351214 12.525812 5.362920 32 H 2.099309 2.151379 6.393761 9.637655 1.080843 33 H 3.231554 2.148736 6.124004 12.219915 3.147835 34 H 3.266485 5.015910 1.926218 8.129131 4.389365 35 H 5.106470 6.101067 3.316507 10.930691 6.141715 36 H 6.955927 8.969744 3.347918 7.718630 8.263139 37 H 6.896389 9.101541 4.065770 5.634899 8.114536 38 H 8.056687 10.295886 5.827839 3.491339 9.113991 39 H 6.623153 8.677626 4.887645 3.492278 7.491761 40 H 5.165131 7.235792 2.525448 5.645568 6.255999 41 H 4.125815 4.411829 4.937651 10.680868 4.472377 42 H 7.024630 6.025691 8.283523 14.883869 6.961008 43 H 6.651471 5.946568 7.440672 14.656887 6.869479 44 H 3.262736 3.968748 4.036912 10.874917 4.124958 45 H 2.522562 4.196080 2.737469 9.113272 3.756143 46 H 5.644998 6.910074 3.002266 9.651668 6.643000 47 H 6.656221 7.875469 3.486583 10.576487 7.732260 48 H 6.074544 6.861023 4.184826 11.331563 6.938715 11 12 13 14 15 11 C 0.000000 12 C 2.522677 0.000000 13 C 3.346065 1.553533 0.000000 14 C 4.760586 2.549295 1.563849 0.000000 15 C 5.839178 3.921332 2.560275 1.535511 0.000000 16 C 5.443076 2.968088 2.521223 1.506475 2.487498 17 C 7.220859 4.774990 4.810254 3.917166 4.683965 18 C 6.668275 4.355247 4.256194 3.668879 4.359675 19 C 10.329715 8.891592 8.888744 8.909334 9.277212 20 C 7.372272 5.318647 5.261122 4.931373 5.495128 21 C 8.340842 6.338535 6.491799 6.137501 6.787103 22 C 9.211627 7.410076 7.553831 7.333980 7.902571 23 C 9.215005 7.603380 7.587501 7.528058 7.942615 24 C 8.347914 6.779623 6.569503 6.589139 6.879324 25 C 7.383848 5.594505 5.321995 5.229776 5.568213 26 C 3.218320 2.512358 1.526205 2.538073 3.003506 27 C 3.605914 3.567767 2.533148 3.629195 3.682215 28 C 4.237556 4.702533 3.806433 4.778874 4.684840 29 C 4.539693 5.064355 4.351016 5.133737 5.126066 30 C 4.232390 4.383336 3.849056 4.427586 4.658838 31 C 3.575397 3.107778 2.562971 3.125078 3.625095 32 H 3.131911 4.461732 5.200847 6.636391 7.615647 33 H 1.080471 2.854884 3.538985 4.813039 5.838273 34 H 4.374779 2.655274 1.924516 2.488064 3.075842 35 H 4.872800 2.750106 2.166492 1.092107 2.154480 36 H 8.144835 5.733011 5.869283 4.953847 5.683878 37 H 8.579018 6.487893 6.781056 6.303437 7.067032 38 H 10.039283 8.262388 8.510212 8.263363 8.882968 39 H 8.601459 7.242834 6.914204 7.064400 7.216437 40 H 6.851430 5.129027 4.619080 4.608326 4.789552 41 H 3.913035 3.807888 2.725400 3.871082 3.832998 42 H 5.363196 6.108940 5.433871 6.185383 6.093913 43 H 4.887125 5.066375 4.698326 5.102157 5.371890 44 H 2.733608 1.090367 2.190314 2.807942 4.226846 45 H 3.309003 1.090312 2.180545 2.761972 4.198728 46 H 6.023424 4.220516 2.781783 2.169525 1.092034 47 H 6.795359 4.715411 3.510918 2.171534 1.092351 48 H 5.800473 4.242371 2.824866 2.173962 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.431329 0.000000 18 C 2.226562 1.365992 0.000000 19 C 7.734898 6.613669 5.702203 0.000000 20 C 3.596570 2.537494 1.474671 4.227614 0.000000 21 C 4.716918 3.034739 2.503527 3.719609 1.400238 22 C 5.972910 4.411602 3.775453 2.453573 2.420879 23 C 6.316434 5.202699 4.266757 1.435454 2.792160 24 C 5.538465 4.939334 3.764785 2.453811 2.421003 25 C 4.155856 3.756619 2.486839 3.720132 1.399858 26 C 3.866619 6.243146 5.748564 10.258855 6.749600 27 C 4.882177 7.240932 6.555014 10.498457 7.364159 28 C 6.137825 8.534773 7.909034 11.834319 8.745670 29 C 6.585681 8.991394 8.551347 12.879815 9.539308 30 C 5.874140 8.214107 7.955317 12.694085 9.079910 31 C 4.527751 6.848293 6.598191 11.451314 7.747301 32 H 6.812233 8.021619 7.119195 8.895908 7.199053 33 H 5.697788 7.609129 7.193429 11.234804 8.049725 34 H 2.453046 4.195352 3.175556 7.072021 3.772367 35 H 2.120051 4.267359 4.329124 9.790033 5.699081 36 H 3.489735 1.079777 2.208765 6.611378 2.940023 37 H 4.822864 2.753512 2.729197 4.584771 2.161124 38 H 6.859514 5.077101 4.648606 2.675389 3.403674 39 H 6.179922 5.875687 4.633379 2.675751 3.403981 40 H 3.778631 4.023003 2.686487 4.593632 2.150930 41 H 4.904083 7.143519 6.283558 9.740565 6.905650 42 H 7.650863 10.059195 9.629186 13.898479 10.611210 43 H 6.517718 8.773151 8.654815 13.585801 9.854480 44 H 3.356407 5.095865 4.951324 9.787871 6.059518 45 H 2.579568 3.931014 3.509099 8.029882 4.423385 46 H 2.771838 4.805828 4.202455 8.590656 5.102938 47 H 2.697399 4.501011 4.416698 9.468575 5.611694 48 H 3.440325 5.716453 5.412491 10.249769 6.538504 21 22 23 24 25 21 C 0.000000 22 C 1.385608 0.000000 23 C 2.407632 1.399686 0.000000 24 C 2.789235 2.426716 1.399157 0.000000 25 C 2.414392 2.789171 2.407583 1.386121 0.000000 26 C 8.005889 9.042472 8.998110 7.904785 6.702623 27 C 8.679000 9.581291 9.337802 8.131967 7.056801 28 C 10.062189 10.964591 10.698325 9.472346 8.421589 29 C 10.818358 11.820444 11.681053 10.510548 9.378295 30 C 10.293765 11.396385 11.419586 10.343192 9.121323 31 C 8.937257 10.064308 10.147684 9.121924 7.867655 32 H 7.957403 8.390980 8.114992 7.365956 6.877786 33 H 9.046859 10.005203 10.067487 9.182715 8.135331 34 H 5.091766 5.978420 5.818332 4.709205 3.526834 35 H 6.793365 8.061461 8.385697 7.534648 6.162410 36 H 2.942568 4.261917 5.272352 5.281466 4.281268 37 H 1.084397 2.133407 3.385688 3.873396 3.401971 38 H 2.146860 1.083860 2.157573 3.408491 3.873006 39 H 3.873210 3.408596 2.157025 1.083983 2.147649 40 H 3.395679 3.872724 3.390770 2.142452 1.083569 41 H 8.239186 9.026552 8.651125 7.392538 6.419206 42 H 11.896362 12.887305 12.719911 11.529759 10.419430 43 H 11.021326 12.176118 12.282680 11.252632 9.998026 44 H 6.996860 8.149179 8.469444 7.717474 6.493363 45 H 5.341712 6.429139 6.724612 6.024194 4.851501 46 H 6.461656 7.448834 7.319242 6.159581 4.928082 47 H 6.816990 7.974598 8.117539 7.145077 5.828681 48 H 7.844104 8.946272 8.938141 7.824753 6.542656 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405788 1.385302 0.000000 29 C 2.825212 2.428907 1.384957 0.000000 30 C 2.443015 2.785968 2.380735 1.390395 0.000000 31 C 1.394874 2.378962 2.720502 2.394074 1.384317 32 H 5.559738 5.492788 6.270287 7.037664 7.091050 33 H 3.049894 3.543766 3.918598 3.900021 3.446015 34 H 3.196751 3.609140 4.993475 5.876974 5.634912 35 H 2.758404 4.040064 4.998567 5.055631 4.099433 36 H 7.296806 8.316129 9.604938 10.031199 9.209439 37 H 8.304571 9.118393 10.487200 11.128987 10.480063 38 H 10.013804 10.597440 11.981620 12.807340 12.337557 39 H 8.131836 8.174578 9.461911 10.592919 10.567190 40 H 5.898177 6.137552 7.480610 8.486222 8.320278 41 H 2.146030 1.081635 2.145999 3.402912 3.867497 42 H 3.908192 3.404878 2.147700 1.083162 2.162231 43 H 3.410111 3.868861 3.377280 2.162219 1.083386 44 H 2.752536 3.992819 4.928358 4.987582 4.058855 45 H 3.461338 4.469188 5.690094 6.121631 5.430901 46 H 3.332370 3.678287 4.770498 5.476009 5.248257 47 H 4.010172 4.742886 5.666571 5.989836 5.425497 48 H 2.668749 3.205758 3.956500 4.270805 3.875580 31 32 33 34 35 31 C 0.000000 32 H 6.399772 0.000000 33 H 2.983857 4.162722 0.000000 34 H 4.434739 5.025188 4.939820 0.000000 35 H 2.823825 7.125675 4.718001 3.490920 0.000000 36 H 7.845972 8.835744 8.537969 5.235572 5.212454 37 H 9.101397 8.415283 9.218529 5.622263 6.806260 38 H 10.990841 9.137524 10.836943 6.999150 8.928235 39 H 9.422391 7.413651 9.462860 4.995816 8.072147 40 H 7.124624 6.524717 7.563108 2.752243 5.623804 41 H 3.367013 5.154751 4.126785 3.169549 4.522542 42 H 3.386807 7.796112 4.662031 6.930390 6.062908 43 H 2.135595 7.883579 3.961759 6.556467 4.572129 44 H 2.821463 5.161043 2.696065 3.633658 2.562712 45 H 4.113747 4.605464 3.796635 2.539916 3.070366 46 H 4.258958 7.389695 6.180220 2.647886 3.061398 47 H 4.432721 8.586420 6.758286 3.889048 2.512491 48 H 3.076799 7.833259 5.640845 3.742895 2.473973 36 37 38 39 40 36 H 0.000000 37 H 2.336517 0.000000 38 H 4.726839 2.457400 0.000000 39 H 6.291842 4.957338 4.303471 0.000000 40 H 4.747452 4.298085 4.956566 2.472140 0.000000 41 H 8.219254 8.790087 10.065017 7.332655 5.455243 42 H 11.095117 12.212057 13.878708 11.571365 9.507655 43 H 9.719439 11.123924 13.085519 11.529029 9.238510 44 H 5.985997 7.000285 8.945395 8.242125 6.075775 45 H 4.836544 5.447433 7.241161 6.598713 4.561175 46 H 5.816676 6.899120 8.475768 6.380869 4.040744 47 H 5.392977 7.007363 8.908409 7.556139 5.157885 48 H 6.714270 8.125788 9.936767 8.085822 5.700233 41 42 43 44 45 41 H 0.000000 42 H 4.287904 0.000000 43 H 4.950475 2.518517 0.000000 44 H 4.475663 5.984537 4.538610 0.000000 45 H 4.538589 7.176801 6.087405 1.771944 0.000000 46 H 3.517835 6.435866 6.082709 4.762076 4.411405 47 H 4.911705 6.909265 6.005948 4.906925 4.853096 48 H 3.563726 5.172020 4.573799 4.424091 4.756301 46 47 48 46 H 0.000000 47 H 1.775966 0.000000 48 H 1.774627 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319088 0.0729749 0.0655476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4848591784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4424028007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000126 -0.000045 0.000077 Rot= 1.000000 0.000002 -0.000003 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3666 3557. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738099 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 -0.000005292 0.000001607 -0.000003109 2 9 -0.000002617 0.000002556 -0.000000001 3 9 -0.000005835 0.000001220 0.000002413 4 8 -0.000005325 -0.000003450 0.000005715 5 7 0.000001229 -0.000005271 0.000003026 6 7 -0.000004409 0.000001237 0.000000866 7 7 0.000009594 -0.000003840 0.000001147 8 7 -0.000000097 -0.000001445 -0.000004619 9 7 0.000001432 -0.000007141 -0.000001211 10 6 -0.000000734 0.000002527 -0.000004527 11 6 0.000005368 0.000002277 0.000002460 12 6 0.000005963 0.000008254 0.000006080 13 6 -0.000005167 -0.000004675 -0.000003560 14 6 0.000003726 0.000000924 0.000004217 15 6 -0.000001307 -0.000001731 -0.000003915 16 6 0.000003084 0.000003294 0.000013764 17 6 0.000005335 0.000003386 -0.000004423 18 6 -0.000000944 -0.000000259 0.000001599 19 6 -0.000011816 0.000008701 -0.000008847 20 6 0.000000494 0.000002745 -0.000005312 21 6 -0.000000077 -0.000005409 0.000011601 22 6 0.000001345 0.000004061 -0.000001485 23 6 0.000009725 -0.000007946 -0.000007683 24 6 -0.000001484 -0.000005799 0.000006217 25 6 0.000007130 -0.000001616 0.000001320 26 6 0.000003975 -0.000002516 -0.000004406 27 6 -0.000002029 -0.000002008 0.000002509 28 6 -0.000000764 0.000003427 -0.000007969 29 6 0.000002120 -0.000001698 0.000004919 30 6 -0.000001744 0.000000157 0.000004709 31 6 0.000000824 0.000003082 -0.000008523 32 1 -0.000001496 -0.000003665 -0.000002914 33 1 -0.000001709 0.000001938 -0.000001188 34 1 0.000001930 -0.000002004 -0.000001405 35 1 -0.000002171 0.000004998 0.000001481 36 1 -0.000003287 0.000002814 0.000000382 37 1 0.000001322 -0.000000484 0.000001344 38 1 -0.000001148 -0.000000857 0.000000158 39 1 -0.000002258 -0.000001595 -0.000003152 40 1 0.000000359 -0.000002137 0.000000166 41 1 -0.000000961 -0.000000260 -0.000002574 42 1 -0.000001744 0.000000890 0.000000669 43 1 0.000001346 0.000001772 -0.000000960 44 1 0.000002533 0.000001359 0.000003641 45 1 0.000001450 -0.000004096 0.000000656 46 1 -0.000003058 0.000001679 0.000001992 47 1 -0.000000322 0.000003746 0.000001148 48 1 -0.000002489 0.000001249 -0.000002415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013764 RMS 0.000004053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013807 RMS 0.000002894 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 DE= 4.72D-09 DEPred=-1.19D-09 R=-3.95D+00 Trust test=-3.95D+00 RLast= 7.82D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00013 0.00162 0.00279 0.00345 0.00522 Eigenvalues --- 0.00664 0.00828 0.00862 0.01048 0.01195 Eigenvalues --- 0.01406 0.01581 0.01704 0.01831 0.01842 Eigenvalues --- 0.01939 0.01969 0.01998 0.02075 0.02106 Eigenvalues --- 0.02182 0.02207 0.02253 0.02291 0.02356 Eigenvalues --- 0.02391 0.02464 0.02576 0.02620 0.02672 Eigenvalues --- 0.02833 0.03259 0.03708 0.04210 0.04563 Eigenvalues --- 0.04870 0.04921 0.05114 0.05321 0.05329 Eigenvalues --- 0.05564 0.05750 0.06112 0.06291 0.06812 Eigenvalues --- 0.07613 0.08021 0.08392 0.08724 0.10490 Eigenvalues --- 0.11133 0.11464 0.12716 0.13134 0.13547 Eigenvalues --- 0.14066 0.14310 0.14512 0.15221 0.15425 Eigenvalues --- 0.15542 0.15577 0.15827 0.16055 0.16435 Eigenvalues --- 0.17030 0.17487 0.17557 0.18504 0.19548 Eigenvalues --- 0.20442 0.20748 0.21298 0.21818 0.22051 Eigenvalues --- 0.22461 0.22804 0.22989 0.23185 0.23618 Eigenvalues --- 0.23952 0.24233 0.24681 0.24895 0.25181 Eigenvalues --- 0.27390 0.27838 0.28949 0.29106 0.29421 Eigenvalues --- 0.30654 0.30775 0.33218 0.33586 0.34004 Eigenvalues --- 0.34099 0.34185 0.34634 0.34786 0.34974 Eigenvalues --- 0.35200 0.35262 0.35367 0.35491 0.35530 Eigenvalues --- 0.35591 0.35705 0.35946 0.36158 0.36274 Eigenvalues --- 0.36392 0.37160 0.37516 0.38579 0.39234 Eigenvalues --- 0.40864 0.41169 0.42003 0.42660 0.43224 Eigenvalues --- 0.44181 0.45937 0.46367 0.46710 0.47228 Eigenvalues --- 0.47564 0.48090 0.48658 0.49476 0.50235 Eigenvalues --- 0.50824 0.51426 0.52191 0.54461 0.59497 Eigenvalues --- 0.60683 0.64224 1.25047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 198 197 196 195 194 RFO step: Lambda=-3.95732503D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00971 0.01031 0.98655 0.04860 -0.05518 Iteration 1 RMS(Cart)= 0.00011738 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 3.27539 0.00000 -0.00001 0.00000 -0.00001 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55984 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54149 -0.00001 -0.00001 0.00000 -0.00001 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00001 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55560 -0.00001 -0.00001 -0.00001 -0.00002 2.55558 R8 2.54011 0.00000 0.00001 0.00000 0.00001 2.54012 R9 2.73571 0.00000 -0.00001 0.00000 -0.00001 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56898 -0.00001 -0.00001 0.00000 -0.00002 2.56896 R12 2.49731 0.00000 0.00001 0.00001 0.00001 2.49732 R13 2.46223 0.00000 0.00000 0.00000 -0.00001 2.46223 R14 2.60715 0.00000 0.00001 0.00000 0.00001 2.60715 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04250 0.00000 -0.00001 0.00000 -0.00001 2.04249 R17 2.04179 0.00000 0.00001 0.00000 0.00001 2.04181 R18 2.93575 0.00001 0.00004 0.00000 0.00003 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95525 -0.00001 -0.00003 0.00000 -0.00002 2.95522 R22 2.88411 0.00001 0.00002 -0.00001 0.00002 2.88413 R23 2.90169 0.00000 0.00001 0.00000 0.00002 2.90171 R24 2.84682 0.00000 0.00001 0.00000 0.00001 2.84684 R25 2.06378 0.00000 0.00001 0.00000 0.00001 2.06379 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 -0.00001 0.00000 -0.00001 2.06424 R28 2.06410 0.00000 0.00001 0.00000 0.00001 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78672 0.00001 0.00001 0.00001 0.00002 2.78674 R32 2.71261 -0.00001 -0.00003 -0.00001 -0.00004 2.71257 R33 2.64607 0.00001 0.00002 0.00000 0.00002 2.64609 R34 2.64535 0.00001 0.00001 0.00000 0.00001 2.64536 R35 2.61842 0.00000 -0.00001 0.00000 -0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64502 0.00000 0.00001 -0.00001 0.00000 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 -0.00001 -0.00002 0.00000 -0.00002 2.64400 R40 2.61939 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 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63593 0.00001 0.00002 -0.00001 0.00000 2.63593 R45 2.61784 0.00000 0.00001 0.00000 0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61719 -0.00001 -0.00002 0.00001 -0.00001 2.61718 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 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 -0.00001 -0.00002 0.00000 -0.00002 1.56333 A2 1.86058 0.00001 0.00004 0.00000 0.00004 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11302 0.00000 -0.00002 -0.00001 -0.00003 2.11299 A5 2.25550 0.00000 0.00002 0.00000 0.00003 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 -0.00001 0.00000 0.00000 1.95767 A9 2.00892 0.00000 0.00001 0.00000 0.00001 2.00893 A10 2.12278 0.00000 -0.00001 0.00000 -0.00001 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92893 A13 2.14438 0.00000 -0.00001 0.00001 0.00000 2.14437 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95446 0.00001 0.00003 0.00000 0.00003 1.95449 A16 1.90062 0.00000 0.00001 0.00001 0.00002 1.90064 A17 1.86030 0.00000 0.00000 -0.00001 -0.00001 1.86029 A18 1.93132 0.00000 0.00002 0.00001 0.00003 1.93135 A19 1.91794 -0.00001 -0.00006 -0.00001 -0.00007 1.91787 A20 1.89708 0.00000 0.00001 0.00000 0.00000 1.89708 A21 1.91355 0.00000 -0.00001 0.00000 -0.00001 1.91353 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86964 0.00000 0.00000 0.00000 -0.00001 1.86964 A24 1.91504 -0.00001 -0.00003 -0.00001 -0.00004 1.91500 A25 1.90806 0.00001 0.00003 0.00001 0.00004 1.90810 A26 1.92751 0.00000 0.00003 0.00000 0.00003 1.92754 A27 1.94412 0.00000 0.00000 0.00001 0.00001 1.94413 A28 1.92663 0.00000 -0.00001 0.00000 0.00000 1.92663 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88489 A30 1.91482 0.00000 0.00001 -0.00001 0.00001 1.91482 A31 1.90221 0.00000 0.00001 0.00001 0.00002 1.90223 A32 1.88996 0.00000 -0.00001 -0.00001 -0.00002 1.88994 A33 1.92287 0.00000 -0.00002 -0.00001 -0.00003 1.92285 A34 1.92532 0.00000 -0.00001 0.00000 -0.00001 1.92531 A35 1.92875 0.00000 0.00002 0.00001 0.00002 1.92878 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89666 0.00000 0.00002 0.00000 0.00002 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98475 0.00001 0.00002 0.00000 0.00002 1.98477 A40 2.14643 -0.00001 -0.00003 -0.00001 -0.00004 2.14639 A41 2.15191 0.00000 0.00001 0.00001 0.00002 2.15193 A42 1.92593 0.00001 0.00002 0.00000 0.00002 1.92595 A43 2.10977 -0.00001 -0.00004 -0.00001 -0.00005 2.10972 A44 2.24727 0.00000 0.00002 0.00001 0.00003 2.24730 A45 1.99296 0.00000 -0.00002 0.00000 -0.00002 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20842 0.00000 0.00002 0.00000 0.00001 2.20844 A48 2.11336 0.00000 0.00001 0.00000 0.00000 2.11336 A49 2.09042 0.00000 0.00001 0.00001 0.00001 2.09043 A50 2.07940 0.00000 -0.00001 0.00000 -0.00001 2.07939 A51 2.10631 0.00000 -0.00001 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00001 0.00000 0.00001 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08793 0.00000 0.00001 0.00000 0.00001 2.08794 A55 2.09922 0.00000 -0.00001 0.00000 -0.00002 2.09921 A56 2.09599 0.00000 0.00001 0.00000 0.00001 2.09600 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09284 0.00000 0.00001 0.00000 0.00001 2.09285 A59 2.09847 0.00000 0.00001 0.00000 0.00001 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09570 0.00000 0.00002 0.00000 0.00002 2.09572 A62 2.09960 0.00000 -0.00002 0.00000 -0.00002 2.09958 A63 2.10632 0.00000 0.00001 0.00000 0.00001 2.10633 A64 2.08526 0.00000 0.00001 0.00000 0.00001 2.08527 A65 2.09159 0.00000 -0.00002 0.00000 -0.00002 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00001 0.00001 0.00000 0.00001 2.13976 A68 2.04378 0.00000 -0.00001 0.00000 -0.00001 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08883 0.00000 0.00002 0.00000 0.00001 2.08884 A71 2.10132 0.00000 -0.00002 0.00000 -0.00002 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00001 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00001 0.00000 0.00001 2.06200 A76 2.10255 0.00000 0.00001 0.00000 0.00000 2.10255 A77 2.11864 0.00000 -0.00001 0.00000 -0.00001 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11830 0.00000 -0.00002 0.00000 -0.00002 2.11828 A80 2.08325 0.00000 0.00002 0.00000 0.00002 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05170 0.00000 0.00000 0.00000 -0.00001 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00001 2.14768 A84 3.14148 0.00000 0.00002 0.00001 0.00003 3.14151 A85 3.14181 0.00001 0.00008 -0.00002 0.00006 3.14187 D1 0.00022 0.00000 0.00004 -0.00001 0.00003 0.00025 D2 3.12760 0.00000 0.00001 -0.00002 -0.00001 3.12759 D3 0.00810 0.00000 -0.00003 0.00001 -0.00002 0.00807 D4 -3.11308 0.00000 -0.00002 0.00002 0.00000 -3.11308 D5 1.26442 0.00000 0.00005 -0.00004 0.00001 1.26443 D6 -0.84907 0.00000 0.00011 -0.00003 0.00008 -0.84899 D7 -2.95008 0.00000 0.00008 -0.00003 0.00005 -2.95003 D8 0.00510 0.00000 -0.00002 0.00000 -0.00003 0.00507 D9 3.08669 0.00000 -0.00003 0.00001 -0.00002 3.08667 D10 -0.00611 0.00000 0.00003 0.00000 0.00003 -0.00608 D11 -3.14018 0.00000 0.00004 0.00000 0.00004 -3.14014 D12 -3.08135 0.00000 0.00004 -0.00001 0.00003 -3.08132 D13 0.06777 0.00000 0.00005 -0.00001 0.00004 0.06781 D14 -1.58246 0.00000 -0.00013 -0.00004 -0.00017 -1.58262 D15 2.55916 0.00000 -0.00018 -0.00005 -0.00023 2.55893 D16 0.51547 0.00000 -0.00020 -0.00005 -0.00025 0.51523 D17 1.48614 0.00000 -0.00014 -0.00002 -0.00016 1.48598 D18 -0.65542 0.00000 -0.00020 -0.00004 -0.00023 -0.65565 D19 -2.69911 0.00000 -0.00021 -0.00003 -0.00024 -2.69935 D20 -0.00263 0.00000 0.00001 0.00000 0.00001 -0.00261 D21 3.13197 0.00000 0.00002 0.00001 0.00003 3.13200 D22 -0.00087 0.00000 0.00001 0.00000 0.00001 -0.00086 D23 -3.13533 0.00000 -0.00001 0.00000 -0.00001 -3.13534 D24 0.00414 0.00000 -0.00002 0.00000 -0.00003 0.00412 D25 3.13786 0.00000 -0.00004 0.00000 -0.00003 3.13783 D26 -0.00849 0.00000 -0.00004 0.00001 -0.00004 -0.00852 D27 -3.13581 0.00000 -0.00001 0.00002 0.00001 -3.13581 D28 0.01514 0.00000 0.00002 0.00000 0.00002 0.01515 D29 -3.13631 0.00000 0.00001 0.00001 0.00002 -3.13628 D30 0.95266 0.00000 0.00006 0.00002 0.00008 0.95274 D31 3.07484 0.00000 0.00001 0.00002 0.00003 3.07487 D32 -1.09207 0.00000 0.00005 0.00002 0.00007 -1.09200 D33 3.07670 0.00000 0.00011 0.00004 0.00015 3.07685 D34 -1.08431 0.00000 0.00006 0.00004 0.00010 -1.08421 D35 1.03196 0.00000 0.00010 0.00004 0.00014 1.03210 D36 -1.11131 0.00000 0.00009 0.00004 0.00012 -1.11119 D37 1.01086 0.00000 0.00004 0.00004 0.00008 1.01094 D38 3.12714 0.00000 0.00008 0.00004 0.00011 3.12725 D39 -1.04227 0.00000 -0.00007 0.00000 -0.00006 -1.04233 D40 1.08951 0.00000 -0.00005 0.00000 -0.00005 1.08945 D41 -3.13053 0.00000 -0.00007 -0.00001 -0.00008 -3.13061 D42 3.12831 0.00000 -0.00002 0.00001 -0.00002 3.12829 D43 -1.02310 0.00000 -0.00001 0.00000 0.00000 -1.02311 D44 1.04005 0.00000 -0.00003 -0.00001 -0.00003 1.04002 D45 1.02378 0.00000 -0.00006 0.00000 -0.00006 1.02372 D46 -3.12763 0.00000 -0.00004 0.00000 -0.00005 -3.12768 D47 -1.06448 0.00000 -0.00007 -0.00001 -0.00008 -1.06456 D48 -0.02868 0.00000 -0.00011 0.00003 -0.00009 -0.02876 D49 -3.13842 0.00000 -0.00008 0.00000 -0.00007 -3.13849 D50 2.04356 0.00000 -0.00011 0.00003 -0.00008 2.04348 D51 -1.06618 0.00000 -0.00008 0.00001 -0.00007 -1.06625 D52 -2.13093 0.00000 -0.00011 0.00002 -0.00009 -2.13101 D53 1.04252 0.00000 -0.00008 0.00000 -0.00008 1.04244 D54 1.00699 0.00000 0.00006 0.00001 0.00006 1.00705 D55 3.10348 0.00000 0.00003 0.00000 0.00004 3.10351 D56 -1.08921 0.00000 0.00003 0.00001 0.00004 -1.08916 D57 -1.13160 0.00000 0.00005 0.00001 0.00006 -1.13154 D58 0.96489 0.00000 0.00003 0.00000 0.00003 0.96492 D59 3.05539 0.00000 0.00003 0.00001 0.00004 3.05543 D60 3.08496 0.00000 0.00005 0.00001 0.00007 3.08502 D61 -1.10174 0.00000 0.00003 0.00001 0.00004 -1.10170 D62 0.98876 0.00000 0.00003 0.00002 0.00005 0.98881 D63 2.36975 0.00000 -0.00004 0.00005 0.00001 2.36977 D64 -0.78741 0.00000 -0.00007 0.00004 -0.00003 -0.78744 D65 -1.76450 0.00000 -0.00003 0.00006 0.00003 -1.76447 D66 1.36152 0.00000 -0.00006 0.00004 -0.00002 1.36150 D67 0.30970 0.00000 -0.00002 0.00006 0.00004 0.30974 D68 -2.84746 0.00000 -0.00005 0.00004 -0.00001 -2.84747 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13762 0.00000 0.00002 -0.00002 0.00000 3.13762 D71 3.10445 0.00000 0.00000 -0.00002 -0.00001 3.10443 D72 -0.02645 0.00000 0.00002 -0.00004 -0.00002 -0.02647 D73 2.83196 0.00000 0.00002 0.00000 0.00001 2.83197 D74 -0.30738 0.00000 -0.00002 0.00000 -0.00002 -0.30740 D75 -0.32082 0.00000 0.00001 0.00001 0.00002 -0.32080 D76 2.82303 0.00000 -0.00003 0.00002 -0.00001 2.82301 D77 3.13260 0.00000 -0.00001 0.00001 0.00001 3.13261 D78 -0.02751 0.00000 -0.00002 0.00001 -0.00001 -0.02752 D79 -0.01123 0.00000 0.00003 0.00001 0.00004 -0.01119 D80 3.11184 0.00000 0.00001 0.00001 0.00002 3.11187 D81 -3.13631 0.00000 0.00007 -0.00001 0.00006 -3.13625 D82 -0.00118 0.00000 0.00003 -0.00003 0.00000 -0.00119 D83 0.00750 0.00000 0.00004 -0.00001 0.00003 0.00752 D84 -3.14057 0.00000 -0.00001 -0.00003 -0.00004 -3.14060 D85 0.00735 0.00000 -0.00007 -0.00001 -0.00008 0.00727 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13920 D87 -3.11598 0.00000 -0.00005 0.00000 -0.00006 -3.11603 D88 0.01589 0.00000 0.00001 0.00000 0.00001 0.01590 D89 3.13789 0.00000 0.00007 -0.00001 0.00006 3.13796 D90 0.00035 0.00000 0.00005 0.00000 0.00004 0.00039 D91 0.00601 0.00000 0.00001 -0.00002 0.00000 0.00601 D92 -3.13154 0.00000 -0.00001 -0.00001 -0.00002 -3.13156 D93 -3.14157 0.00000 -0.00001 0.00001 0.00000 -3.14156 D94 0.00321 0.00000 -0.00003 0.00002 -0.00001 0.00320 D95 -0.00403 0.00000 0.00002 0.00001 0.00002 -0.00400 D96 3.14075 0.00000 0.00000 0.00001 0.00001 3.14076 D97 0.00004 0.00000 -0.00006 0.00000 -0.00006 -0.00001 D98 -3.13506 0.00000 -0.00001 0.00002 0.00001 -3.13505 D99 3.13844 0.00000 -0.00004 -0.00001 -0.00005 3.13840 D100 0.00334 0.00000 0.00000 0.00001 0.00002 0.00336 D101 -3.10972 0.00000 0.00006 -0.00003 0.00003 -3.10968 D102 0.02717 0.00000 0.00004 -0.00002 0.00002 0.02719 D103 0.00173 0.00000 0.00003 -0.00001 0.00002 0.00175 D104 3.13862 0.00000 0.00001 0.00000 0.00001 3.13863 D105 -0.02210 0.00000 -0.00004 0.00002 -0.00002 -0.02212 D106 3.10877 0.00000 -0.00004 0.00003 -0.00002 3.10875 D107 -3.13280 0.00000 -0.00001 0.00000 -0.00001 -3.13281 D108 -0.00193 0.00000 -0.00001 0.00000 -0.00001 -0.00193 D109 3.13919 0.00000 -0.00002 0.00000 -0.00002 3.13917 D110 -0.00041 0.00000 -0.00002 0.00000 -0.00002 -0.00044 D111 0.00234 0.00000 0.00000 -0.00001 -0.00001 0.00233 D112 -3.13726 0.00000 0.00000 -0.00001 -0.00001 -3.13728 D113 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00001 0.00000 0.00001 0.00063 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14021 0.00000 0.00001 0.00000 0.00001 3.14022 D117 0.00067 0.00000 0.00002 -0.00001 0.00001 0.00068 D118 3.14115 0.00000 0.00001 -0.00001 0.00000 3.14115 D119 -3.14036 0.00000 0.00001 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 -0.00001 0.00000 0.00011 D121 3.13178 0.00000 -0.00002 0.00001 -0.00001 3.13177 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00072 D123 -0.00872 0.00000 -0.00001 0.00001 0.00000 -0.00872 D124 -3.13978 0.00000 -0.00001 0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000566 0.000006 NO RMS Displacement 0.000117 0.000004 NO Predicted change in Energy=-5.923877D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992935 7.927619 6.677240 2 9 0 -2.006912 10.812441 2.835692 3 9 0 2.412046 9.469270 -0.000093 4 8 0 1.072980 8.393406 4.471265 5 7 0 1.117278 11.169735 5.084408 6 7 0 2.151873 10.906587 5.914607 7 7 0 2.699582 12.550965 4.462261 8 7 0 -0.511399 7.358202 6.486241 9 7 0 3.789871 4.282025 11.978590 10 6 0 3.071559 11.759406 5.502999 11 6 0 1.463977 12.145399 4.227272 12 6 0 -0.104846 10.396146 5.145358 13 6 0 -0.064470 9.169036 4.193469 14 6 0 -1.365215 8.319505 4.372191 15 6 0 -1.373854 7.104319 3.433538 16 6 0 -1.499404 7.859328 5.800378 17 6 0 -2.209303 7.235545 8.040512 18 6 0 -0.890973 7.007044 7.765318 19 6 0 2.997882 4.744317 11.268439 20 6 0 0.109666 6.428925 8.681386 21 6 0 -0.108449 6.398339 10.064206 22 6 0 0.832785 5.843530 10.916353 23 6 0 2.017517 5.316186 10.389626 24 6 0 2.251320 5.348983 9.010544 25 6 0 1.300627 5.902622 8.167343 26 6 0 0.062499 9.652392 2.751395 27 6 0 1.187999 9.325393 1.997167 28 6 0 1.313285 9.799581 0.701588 29 6 0 0.352998 10.600202 0.105816 30 6 0 -0.775512 10.932587 0.846882 31 6 0 -0.899186 10.457787 2.141328 32 1 0 4.042678 11.816739 5.974010 33 1 0 0.794422 12.524819 3.468874 34 1 0 0.904599 7.946442 5.320430 35 1 0 -2.219790 8.957140 4.135909 36 1 0 -2.757845 7.021863 8.945700 37 1 0 -1.011663 6.825384 10.485816 38 1 0 0.658165 5.825330 11.985901 39 1 0 3.170064 4.940542 8.605450 40 1 0 1.475468 5.924307 7.098193 41 1 0 1.961276 8.705325 2.430171 42 1 0 0.485499 10.953707 -0.909427 43 1 0 -1.558810 11.555895 0.432568 44 1 0 -0.946204 11.045160 4.900817 45 1 0 -0.210175 10.061428 6.177664 46 1 0 -0.494708 6.482355 3.614645 47 1 0 -2.270487 6.503005 3.599948 48 1 0 -1.365137 7.426742 2.389968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904277 0.000000 3 F 8.727959 5.419684 0.000000 4 O 4.649187 4.244121 4.789950 0.000000 5 N 5.471953 3.865869 5.515447 2.843573 0.000000 6 N 5.993739 5.175333 6.092392 3.092463 1.352355 7 N 7.660692 5.274399 5.430666 4.464439 2.190560 8 N 2.553181 5.243552 7.421298 2.764423 4.375558 9 N 9.348857 12.642849 13.126110 8.980250 10.105100 10 C 7.269079 5.813961 5.996974 4.048302 2.083782 11 C 6.607273 3.969930 5.092260 3.780193 1.344173 12 C 4.096503 3.020880 5.802543 2.419223 1.447667 13 C 4.035609 2.883994 4.879470 1.404480 2.488593 14 C 2.848912 2.997888 5.891224 2.441325 3.846275 15 C 3.717641 3.808983 5.631682 2.953916 5.045663 16 C 1.733259 4.215187 7.178914 2.944306 4.280004 17 C 1.718009 6.318647 9.539272 4.985333 5.939911 18 C 2.539609 6.326735 8.790568 4.077976 5.343065 19 C 8.191606 11.531752 12.233077 7.951268 9.113995 20 C 3.986077 7.607053 9.482232 4.744711 6.035628 21 C 4.704306 8.679855 10.820057 6.054507 7.004785 22 C 6.078621 9.902072 11.610721 6.935324 7.903226 23 C 6.760622 10.171861 11.195982 6.737093 7.951088 24 C 6.292526 9.279586 9.909297 5.591248 7.112085 25 C 4.975509 7.966971 8.981271 4.462826 6.105782 26 C 5.265242 2.373874 3.622788 2.358828 2.976212 27 C 6.429391 3.622416 2.346920 2.646317 3.596896 28 C 7.599749 4.074800 1.344893 4.030576 4.596178 29 C 7.843570 3.614754 2.351575 4.944236 5.069011 30 C 6.923862 2.342253 3.608211 4.795885 4.647098 31 C 5.600003 1.354613 4.065355 3.685066 3.637955 32 H 8.069673 6.888773 6.622649 4.774574 3.125376 33 H 6.765496 3.343745 4.897634 4.260394 2.133176 34 H 4.126991 4.781713 5.735797 0.974274 3.238913 35 H 2.848865 2.275527 6.230786 3.357468 4.114760 36 H 2.453889 7.229425 10.618134 6.047885 6.865202 37 H 4.432337 8.683982 11.343113 6.555857 7.251275 38 H 6.777317 10.756404 12.649839 7.952159 8.740941 39 H 7.114997 9.724731 9.753940 5.780270 7.444093 40 H 4.914985 7.361368 7.989343 3.627561 5.630110 41 H 6.571653 4.511197 2.587080 2.247761 3.718955 42 H 8.877737 4.500887 2.596541 5.987664 6.030909 43 H 7.363221 2.555098 4.506540 5.765304 5.380537 44 H 4.130841 2.333238 6.146559 3.360567 2.075375 45 H 3.542100 3.867954 6.737312 2.709351 2.045894 46 H 4.208256 4.652222 5.516992 2.616020 5.170129 47 H 3.467158 4.384609 6.609473 3.938475 5.954741 48 H 4.613166 3.474694 4.914410 3.348231 5.237594 6 7 8 9 10 6 N 0.000000 7 N 2.261254 0.000000 8 N 4.473346 6.432082 0.000000 9 N 9.129062 11.227614 7.624283 0.000000 10 C 1.320054 1.359437 5.759770 9.917685 0.000000 11 C 2.203396 1.321524 5.649982 11.283854 2.088251 12 C 2.438252 3.602039 3.345497 9.962146 3.475045 13 C 3.300542 4.376035 2.955617 9.967294 4.273121 14 C 4.630545 5.868215 2.474331 10.036606 5.726833 15 C 5.748365 6.878743 3.182339 10.375323 6.761228 16 C 4.757170 6.436886 1.302954 8.885034 6.016041 17 C 6.084068 8.071848 2.305142 7.760273 7.402148 18 C 5.281144 7.384939 1.379647 6.862047 6.588223 19 C 8.206877 10.361312 6.482042 1.159860 9.080594 20 C 5.645807 7.873250 2.463319 5.387453 6.876699 21 C 6.530891 8.781893 3.726331 4.831206 7.723866 22 C 7.238233 9.493678 4.871032 3.508704 8.325509 23 C 7.162153 9.377681 5.079533 2.595291 8.155073 24 C 6.362522 8.529734 4.247551 3.509250 7.353175 25 C 5.553297 7.738551 2.868493 4.832006 6.673593 26 C 3.993044 4.275862 4.420604 11.308195 4.589692 27 C 4.333078 4.331961 5.187445 11.481904 4.665091 28 C 5.394836 4.861543 6.538503 12.796393 5.475946 29 C 6.088668 5.318887 7.208854 13.881435 6.153367 30 C 5.852529 5.269383 6.681942 13.747277 6.096147 31 C 4.873193 4.766472 5.351268 12.525934 5.363008 32 H 2.099297 2.151367 6.393790 9.637988 1.080838 33 H 3.231557 2.148753 6.124019 12.220133 3.147837 34 H 3.266680 5.015980 1.926186 8.129197 4.389504 35 H 5.106422 6.101009 3.316514 10.930708 6.141662 36 H 6.955857 8.969711 3.347922 7.718660 8.263078 37 H 6.896386 9.101585 4.065804 5.634872 8.114539 38 H 8.056734 10.295956 5.827850 3.491336 9.114041 39 H 6.623523 8.677898 4.887669 3.492260 7.492117 40 H 5.165416 7.235965 2.525506 5.645514 6.256239 41 H 4.125915 4.411738 4.937669 10.680902 4.472405 42 H 7.024703 6.025648 8.283560 14.883924 6.961039 43 H 6.651580 5.946638 7.440743 14.657019 6.869571 44 H 3.262676 3.968821 4.036865 10.874984 4.124948 45 H 2.522452 4.196080 2.737405 9.113321 3.756072 46 H 5.645180 6.910136 3.002242 9.651666 6.643148 47 H 6.656309 7.875469 3.486609 10.576499 7.732323 48 H 6.074682 6.861050 4.184856 11.331594 6.938819 11 12 13 14 15 11 C 0.000000 12 C 2.522691 0.000000 13 C 3.346046 1.553552 0.000000 14 C 4.760545 2.549266 1.563836 0.000000 15 C 5.839159 3.921331 2.560281 1.535520 0.000000 16 C 5.443040 2.968044 2.521216 1.506482 2.487516 17 C 7.220834 4.774940 4.810243 3.917146 4.683952 18 C 6.668301 4.355249 4.256222 3.668892 4.359697 19 C 10.329903 8.891693 8.888832 8.909367 9.277250 20 C 7.372337 5.318679 5.261172 4.931402 5.495171 21 C 8.340924 6.338575 6.491861 6.137538 6.787151 22 C 9.211718 7.410117 7.553889 7.334011 7.902618 23 C 9.215159 7.603470 7.587588 7.528102 7.942668 24 C 8.348106 6.779752 6.569620 6.589207 6.879396 25 C 7.383975 5.594595 5.322088 5.229838 5.568288 26 C 3.218297 2.512415 1.526214 2.538096 3.003515 27 C 3.605824 3.567782 2.533154 3.629250 3.682312 28 C 4.237454 4.702561 3.806445 4.778945 4.684944 29 C 4.539638 5.064410 4.351025 5.133789 5.126104 30 C 4.232406 4.383430 3.849069 4.427612 4.658802 31 C 3.575435 3.107889 2.562989 3.125089 3.625033 32 H 3.131902 4.461693 5.200897 6.636398 7.615755 33 H 1.080478 2.854914 3.538929 4.812970 5.838193 34 H 4.374830 2.655312 1.924545 2.488049 3.075855 35 H 4.872728 2.750039 2.166476 1.092111 2.154502 36 H 8.144812 5.732956 5.869270 4.953815 5.683851 37 H 8.579087 6.487923 6.781115 6.303476 7.067080 38 H 10.039369 8.262419 8.510263 8.263386 8.883008 39 H 8.601694 7.242989 6.914330 7.064463 7.216495 40 H 6.851591 5.129161 4.619210 4.608420 4.789651 41 H 3.912925 3.807883 2.725416 3.871155 3.833152 42 H 5.363135 6.108994 5.433880 6.185438 6.093958 43 H 4.887181 5.066500 4.698353 5.102189 5.371830 44 H 2.733708 1.090368 2.190351 2.807883 4.226821 45 H 3.309040 1.090314 2.180511 2.761911 4.198676 46 H 6.023440 4.220526 2.781798 2.169511 1.092033 47 H 6.795319 4.715384 3.510912 2.171532 1.092347 48 H 5.800456 4.242389 2.824878 2.173990 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226559 1.365994 0.000000 19 C 7.734893 6.613661 5.702191 0.000000 20 C 3.596577 2.537513 1.474680 4.227593 0.000000 21 C 4.716935 3.034772 2.503548 3.719578 1.400251 22 C 5.972918 4.411628 3.775464 2.453545 2.420881 23 C 6.316447 5.202719 4.266768 1.435431 2.792162 24 C 5.538495 4.939356 3.764806 2.453786 2.421013 25 C 4.155886 3.756645 2.486862 3.720100 1.399866 26 C 3.866641 6.243155 5.748599 10.258933 6.749649 27 C 4.882202 7.240936 6.555031 10.498496 7.364178 28 C 6.137871 8.534794 7.909064 11.834352 8.745696 29 C 6.585729 8.991424 8.551387 12.879866 9.539349 30 C 5.874186 8.214146 7.955374 12.694173 9.079976 31 C 4.527792 6.848330 6.598254 11.451420 7.747378 32 H 6.812189 8.021536 7.119189 8.896163 7.199098 33 H 5.697750 7.609117 7.193457 11.234975 8.049789 34 H 2.452992 4.195308 3.175535 7.072075 3.772373 35 H 2.120048 4.267309 4.329115 9.790044 5.699088 36 H 3.489710 1.079779 2.208785 6.611408 2.940077 37 H 4.822890 2.753559 2.729227 4.584735 2.161140 38 H 6.859515 5.077122 4.648612 2.675373 3.403674 39 H 6.179941 5.875695 4.633387 2.675754 3.403982 40 H 3.778689 4.023039 2.686525 4.593590 2.150943 41 H 4.904112 7.143523 6.283572 9.740591 6.905661 42 H 7.650915 10.059229 9.629227 13.898525 10.611248 43 H 6.517785 8.773219 8.654899 13.585917 9.854574 44 H 3.356302 5.095711 4.951241 9.787903 6.059471 45 H 2.579478 3.930945 3.509044 8.029899 4.423347 46 H 2.771804 4.805771 4.202430 8.590665 5.102940 47 H 2.697420 4.500996 4.416721 9.468603 5.611740 48 H 3.440356 5.716451 5.412519 10.249809 6.538549 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407630 1.399687 0.000000 24 C 2.789241 2.426712 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386118 0.000000 26 C 8.005953 9.042528 8.998186 7.904885 6.702702 27 C 8.679030 9.581307 9.337838 8.132033 7.056849 28 C 10.062226 10.964609 10.698357 9.472406 8.421635 29 C 10.818416 11.820484 11.681104 10.510619 9.378351 30 C 10.293855 11.396463 11.419673 10.343294 9.121406 31 C 8.937359 10.064400 10.147789 9.122045 7.867754 32 H 7.957426 8.391031 8.115179 7.366232 6.877960 33 H 9.046952 10.005301 10.067630 9.182880 8.135438 34 H 5.091788 5.978440 5.818382 4.709288 3.526889 35 H 6.793374 8.061464 8.385719 7.534699 6.162457 36 H 2.942640 4.261990 5.272412 5.281521 4.281323 37 H 1.084397 2.133398 3.385685 3.873403 3.401984 38 H 2.146846 1.083861 2.157581 3.408489 3.872999 39 H 3.873215 3.408597 2.157025 1.083981 2.147635 40 H 3.395694 3.872714 3.390746 2.142436 1.083568 41 H 8.239202 9.026553 8.651148 7.392596 6.419248 42 H 11.896419 12.887342 12.719957 11.529826 10.419483 43 H 11.021451 12.176230 12.282796 11.252756 9.998130 44 H 6.996811 8.149137 8.469463 7.717542 6.493391 45 H 5.341702 6.429121 6.724623 6.024227 4.851495 46 H 6.461664 7.448844 7.319262 6.159621 4.928121 47 H 6.817037 7.974646 8.117588 7.145142 5.828757 48 H 7.844157 8.946321 8.938194 7.824824 6.542728 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405794 1.385307 0.000000 29 C 2.825213 2.428904 1.384951 0.000000 30 C 2.443017 2.785965 2.380732 1.390393 0.000000 31 C 1.394876 2.378958 2.720499 2.394067 1.384313 32 H 5.559809 5.492839 6.270323 7.037713 7.091130 33 H 3.049807 3.543607 3.918420 3.899893 3.445974 34 H 3.196770 3.609142 4.993481 5.876982 5.634933 35 H 2.758459 4.040156 4.998689 5.055744 4.099516 36 H 7.296810 8.316132 9.604957 10.031222 9.209466 37 H 8.304641 9.118428 10.487248 11.129060 10.480169 38 H 10.013856 10.597451 11.981635 12.807379 12.337635 39 H 8.131941 8.174651 9.461973 10.592989 10.567287 40 H 5.898284 6.137629 7.480682 8.486299 8.320377 41 H 2.146038 1.081635 2.145993 3.402902 3.867493 42 H 3.908192 3.404879 2.147698 1.083162 2.162224 43 H 3.410121 3.868859 3.377268 2.162204 1.083386 44 H 2.752688 3.992944 4.928517 4.987780 4.059088 45 H 3.461355 4.469138 5.690071 6.121665 5.431000 46 H 3.332389 3.678397 4.770611 5.476052 5.248231 47 H 4.010175 4.742986 5.666686 5.989880 5.425451 48 H 2.668762 3.205882 3.956633 4.270853 3.875529 31 32 33 34 35 31 C 0.000000 32 H 6.399861 0.000000 33 H 2.983841 4.162722 0.000000 34 H 4.434770 5.025327 4.939832 0.000000 35 H 2.823878 7.125618 4.717917 3.490904 0.000000 36 H 7.845997 8.835660 8.537960 5.235544 5.212379 37 H 9.101510 8.415248 9.218622 5.622281 6.806268 38 H 10.990933 9.137546 10.837042 6.999167 8.928227 39 H 9.422509 7.414042 9.463053 4.995911 8.072199 40 H 7.124741 6.524961 7.563236 2.752337 5.623889 41 H 3.367016 5.154797 4.126619 3.169554 4.522639 42 H 3.386797 7.796156 4.661903 6.930397 6.063026 43 H 2.135604 7.883672 3.961776 6.556503 4.572216 44 H 2.821700 5.161010 2.696226 3.633676 2.562602 45 H 4.113860 4.605361 3.796717 2.539831 3.070305 46 H 4.258912 7.389867 6.180169 2.647889 3.061403 47 H 4.432645 8.586501 6.758188 3.889054 2.512490 48 H 3.076714 7.833384 5.640756 3.742913 2.474037 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726905 2.457374 0.000000 39 H 6.291881 4.957343 4.303479 0.000000 40 H 4.747509 4.298110 4.956558 2.472100 0.000000 41 H 8.219262 8.790107 10.065011 7.332724 5.455319 42 H 11.095143 12.212130 13.878744 11.571428 9.507727 43 H 9.719493 11.124069 13.085635 11.529144 9.238624 44 H 5.985820 7.000215 8.945336 8.242229 6.075861 45 H 4.836487 5.447435 7.241143 6.598761 4.561199 46 H 5.816615 6.899124 8.475773 6.380900 4.040807 47 H 5.392939 7.007407 8.908448 7.556186 5.157983 48 H 6.714252 8.125843 9.936810 8.085880 5.700327 41 42 43 44 45 41 H 0.000000 42 H 4.287896 0.000000 43 H 4.950472 2.518487 0.000000 44 H 4.475752 5.984736 4.538875 0.000000 45 H 4.538493 7.176836 6.087559 1.771950 0.000000 46 H 3.518016 6.435916 6.082658 4.762066 4.411326 47 H 4.911865 6.909318 6.005871 4.906848 4.853029 48 H 3.563905 5.172074 4.573711 4.424117 4.756275 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774640 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319085 0.0729734 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 3126.4751741910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4327179638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000076 0.000033 -0.000049 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1824. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3077 1616. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1824. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3634 726. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000625 0.000001257 0.000001014 2 9 0.000000110 0.000002302 0.000001426 3 9 -0.000002035 -0.000000264 -0.000000527 4 8 -0.000001025 -0.000000271 0.000001483 5 7 -0.000002202 0.000000044 -0.000000914 6 7 0.000003103 -0.000002635 0.000000408 7 7 -0.000001103 -0.000000943 -0.000002681 8 7 0.000001939 0.000000172 -0.000002082 9 7 -0.000000228 -0.000003707 -0.000001552 10 6 0.000003405 -0.000001527 0.000000428 11 6 0.000005190 0.000000109 0.000001150 12 6 0.000001428 0.000000417 0.000001358 13 6 -0.000000500 -0.000001068 0.000001256 14 6 -0.000000141 0.000000249 0.000001122 15 6 -0.000000452 0.000002723 0.000001034 16 6 -0.000002365 0.000001456 0.000001669 17 6 -0.000000190 0.000001035 0.000000063 18 6 0.000000167 -0.000000089 0.000003030 19 6 0.000002225 -0.000003123 -0.000000032 20 6 -0.000000196 -0.000000558 -0.000000994 21 6 -0.000000293 0.000000763 -0.000000859 22 6 -0.000001202 -0.000000860 0.000000400 23 6 0.000000714 -0.000001503 -0.000003608 24 6 -0.000000571 -0.000002339 -0.000000710 25 6 -0.000003180 -0.000001093 -0.000001352 26 6 0.000002673 -0.000002153 -0.000000348 27 6 -0.000000579 -0.000000337 -0.000000518 28 6 -0.000003005 0.000000918 -0.000000442 29 6 0.000001413 0.000000134 0.000000811 30 6 -0.000000410 0.000001323 0.000001531 31 6 -0.000003246 0.000003273 -0.000001797 32 1 0.000002372 -0.000002253 -0.000000953 33 1 0.000002223 -0.000000275 0.000001077 34 1 -0.000000905 0.000000175 -0.000001462 35 1 -0.000000343 0.000001506 0.000000450 36 1 0.000001188 0.000001899 0.000001435 37 1 0.000000965 0.000000324 -0.000000024 38 1 0.000000923 -0.000001072 -0.000000303 39 1 -0.000000649 -0.000001956 -0.000001596 40 1 -0.000001028 0.000000139 -0.000001049 41 1 -0.000001173 -0.000000322 -0.000000845 42 1 -0.000001100 0.000000724 0.000000686 43 1 -0.000000101 0.000001613 0.000001079 44 1 0.000002658 0.000000799 0.000000303 45 1 0.000001024 0.000000588 0.000000053 46 1 -0.000002181 0.000000378 -0.000000512 47 1 -0.000002236 0.000002047 0.000001190 48 1 -0.000001705 0.000001982 0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005190 RMS 0.000001551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004165 RMS 0.000000713 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 DE= -5.28D-09 DEPred=-5.92D-09 R= 8.91D-01 Trust test= 8.91D-01 RLast= 7.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00108 0.00179 0.00310 0.00476 0.00527 Eigenvalues --- 0.00664 0.00773 0.00891 0.01206 0.01250 Eigenvalues --- 0.01606 0.01647 0.01678 0.01740 0.01852 Eigenvalues --- 0.01933 0.01989 0.02071 0.02110 0.02155 Eigenvalues --- 0.02200 0.02226 0.02286 0.02341 0.02358 Eigenvalues --- 0.02384 0.02482 0.02592 0.02638 0.02699 Eigenvalues --- 0.02813 0.03082 0.03601 0.03987 0.04385 Eigenvalues --- 0.04916 0.04946 0.05116 0.05245 0.05343 Eigenvalues --- 0.05570 0.05816 0.06134 0.06473 0.06854 Eigenvalues --- 0.07320 0.07895 0.08235 0.08765 0.10053 Eigenvalues --- 0.10918 0.11892 0.12973 0.13394 0.13587 Eigenvalues --- 0.14125 0.14353 0.14566 0.15259 0.15303 Eigenvalues --- 0.15505 0.15666 0.15723 0.15970 0.16185 Eigenvalues --- 0.17262 0.17376 0.17403 0.18452 0.19198 Eigenvalues --- 0.20294 0.20726 0.21338 0.21801 0.22170 Eigenvalues --- 0.22495 0.22666 0.23142 0.23198 0.23823 Eigenvalues --- 0.24114 0.24369 0.24905 0.25353 0.25962 Eigenvalues --- 0.27340 0.28260 0.29096 0.29239 0.29728 Eigenvalues --- 0.30499 0.31395 0.32560 0.33502 0.33607 Eigenvalues --- 0.34159 0.34247 0.34634 0.34819 0.35021 Eigenvalues --- 0.35119 0.35284 0.35361 0.35476 0.35542 Eigenvalues --- 0.35566 0.35747 0.35870 0.36156 0.36441 Eigenvalues --- 0.36997 0.37201 0.37647 0.38536 0.39682 Eigenvalues --- 0.40939 0.41823 0.42613 0.43421 0.44039 Eigenvalues --- 0.44514 0.45662 0.46364 0.46545 0.46938 Eigenvalues --- 0.47521 0.48288 0.48922 0.49448 0.50061 Eigenvalues --- 0.50663 0.51550 0.52252 0.54362 0.59874 Eigenvalues --- 0.60334 0.62796 1.24375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 199 198 197 196 195 RFO step: Lambda=-2.60436014D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.07777 0.01360 0.01751 0.86996 0.02116 Iteration 1 RMS(Cart)= 0.00005945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 -0.00001 3.27537 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00001 0.00000 0.00001 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73570 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00000 0.00000 0.00001 2.56897 R12 2.49732 0.00000 -0.00001 0.00000 -0.00001 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60715 0.00000 0.00000 0.00000 0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 -0.00001 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 -0.00001 2.78673 R32 2.71257 0.00000 0.00001 0.00000 0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 -0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64502 0.00000 0.00001 0.00000 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63593 0.00000 0.00001 0.00000 0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 -0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00001 0.00000 0.00001 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 -0.00001 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 -0.00001 0.00000 -0.00001 1.90063 A17 1.86029 0.00000 0.00001 0.00000 0.00000 1.86029 A18 1.93135 0.00000 -0.00001 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00001 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00001 1.89709 A21 1.91353 0.00000 0.00000 0.00000 -0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00001 0.00000 0.00001 1.91501 A25 1.90810 0.00000 -0.00001 0.00000 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 -0.00001 0.00000 -0.00001 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91482 0.00000 0.00001 0.00000 0.00001 1.91483 A31 1.90223 0.00000 -0.00001 0.00000 -0.00001 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00001 1.88995 A33 1.92285 0.00000 0.00001 0.00000 0.00001 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92878 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00001 0.00000 0.00001 2.14640 A41 2.15193 0.00000 -0.00001 0.00000 -0.00002 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10972 0.00000 0.00001 0.00000 0.00001 2.10973 A44 2.24730 0.00000 -0.00001 0.00000 -0.00001 2.24729 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 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 -0.00001 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 -0.00001 0.00000 0.00000 3.14151 A85 3.14187 0.00000 0.00002 0.00000 0.00002 3.14189 D1 0.00025 0.00000 0.00001 0.00000 0.00001 0.00026 D2 3.12759 0.00000 0.00002 0.00000 0.00002 3.12761 D3 0.00807 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11308 0.00000 -0.00002 0.00000 -0.00002 -3.11310 D5 1.26443 0.00000 0.00004 0.00001 0.00004 1.26448 D6 -0.84899 0.00000 0.00003 0.00001 0.00004 -0.84896 D7 -2.95003 0.00000 0.00003 0.00000 0.00004 -2.94999 D8 0.00507 0.00000 0.00000 0.00000 0.00001 0.00508 D9 3.08667 0.00000 0.00000 0.00001 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00001 -0.00001 0.00000 0.06780 D14 -1.58262 0.00000 0.00003 0.00000 0.00003 -1.58259 D15 2.55893 0.00000 0.00004 -0.00001 0.00004 2.55897 D16 0.51523 0.00000 0.00004 -0.00001 0.00004 0.51526 D17 1.48598 0.00000 0.00002 0.00000 0.00002 1.48601 D18 -0.65565 0.00000 0.00004 0.00000 0.00003 -0.65562 D19 -2.69935 0.00000 0.00004 -0.00001 0.00003 -2.69932 D20 -0.00261 0.00000 0.00000 -0.00001 -0.00001 -0.00262 D21 3.13200 0.00000 -0.00001 0.00000 0.00000 3.13200 D22 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00852 0.00000 -0.00001 0.00000 -0.00001 -0.00853 D27 -3.13581 0.00000 -0.00002 0.00000 -0.00002 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13628 0.00000 -0.00001 0.00000 -0.00001 -3.13630 D30 0.95274 0.00000 -0.00002 -0.00001 -0.00003 0.95271 D31 3.07487 0.00000 -0.00002 -0.00001 -0.00003 3.07484 D32 -1.09200 0.00000 -0.00002 -0.00001 -0.00003 -1.09203 D33 3.07685 0.00000 -0.00004 -0.00001 -0.00005 3.07680 D34 -1.08421 0.00000 -0.00004 -0.00001 -0.00005 -1.08425 D35 1.03210 0.00000 -0.00004 -0.00001 -0.00005 1.03206 D36 -1.11119 0.00000 -0.00003 -0.00001 -0.00004 -1.11123 D37 1.01094 0.00000 -0.00003 -0.00001 -0.00004 1.01090 D38 3.12725 0.00000 -0.00003 0.00000 -0.00004 3.12721 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04234 D40 1.08945 0.00000 0.00000 0.00000 0.00000 1.08945 D41 -3.13061 0.00000 0.00001 0.00000 0.00001 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02311 0.00000 0.00000 0.00000 0.00000 -1.02311 D44 1.04002 0.00000 0.00001 0.00000 0.00001 1.04002 D45 1.02372 0.00000 0.00000 0.00000 0.00000 1.02372 D46 -3.12768 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06456 0.00000 0.00001 0.00000 0.00001 -1.06454 D48 -0.02876 0.00000 -0.00002 0.00000 -0.00002 -0.02879 D49 -3.13849 0.00000 0.00000 0.00001 0.00000 -3.13849 D50 2.04348 0.00000 -0.00003 0.00000 -0.00003 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13101 0.00000 -0.00002 0.00000 -0.00002 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00001 0.00000 1.00706 D55 3.10351 0.00000 0.00000 0.00001 0.00001 3.10352 D56 -1.08916 0.00000 -0.00001 0.00001 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00001 0.00000 -1.13154 D58 0.96492 0.00000 0.00000 0.00001 0.00001 0.96493 D59 3.05543 0.00000 -0.00001 0.00001 0.00000 3.05543 D60 3.08502 0.00000 -0.00001 0.00001 0.00000 3.08502 D61 -1.10170 0.00000 -0.00001 0.00001 0.00000 -1.10170 D62 0.98881 0.00000 -0.00001 0.00001 0.00000 0.98881 D63 2.36977 0.00000 -0.00005 0.00000 -0.00006 2.36971 D64 -0.78744 0.00000 -0.00004 0.00000 -0.00004 -0.78748 D65 -1.76447 0.00000 -0.00006 0.00000 -0.00006 -1.76454 D66 1.36150 0.00000 -0.00004 0.00000 -0.00004 1.36146 D67 0.30974 0.00000 -0.00006 -0.00001 -0.00006 0.30968 D68 -2.84747 0.00000 -0.00004 0.00000 -0.00004 -2.84751 D69 -0.01466 0.00000 0.00000 0.00000 0.00001 -0.01466 D70 3.13762 0.00000 0.00002 0.00000 0.00002 3.13764 D71 3.10443 0.00000 0.00002 0.00000 0.00002 3.10445 D72 -0.02647 0.00000 0.00003 -0.00001 0.00003 -0.02644 D73 2.83197 0.00000 0.00001 -0.00003 -0.00002 2.83195 D74 -0.30740 0.00000 0.00001 -0.00003 -0.00002 -0.30743 D75 -0.32080 0.00000 -0.00001 -0.00002 -0.00003 -0.32083 D76 2.82301 0.00000 -0.00001 -0.00003 -0.00003 2.82298 D77 3.13261 0.00000 -0.00001 0.00000 -0.00001 3.13260 D78 -0.02752 0.00000 -0.00001 0.00000 -0.00001 -0.02753 D79 -0.01119 0.00000 -0.00001 0.00000 -0.00001 -0.01120 D80 3.11187 0.00000 -0.00001 0.00001 0.00000 3.11186 D81 -3.13625 0.00000 0.00001 0.00000 0.00001 -3.13624 D82 -0.00119 0.00000 0.00003 0.00000 0.00003 -0.00116 D83 0.00752 0.00000 0.00001 0.00000 0.00000 0.00753 D84 -3.14060 0.00000 0.00003 0.00000 0.00002 -3.14058 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13920 0.00000 0.00000 0.00000 0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00001 0.00000 0.00001 3.13797 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D91 0.00601 0.00000 0.00002 0.00000 0.00001 0.00602 D92 -3.13156 0.00000 0.00001 -0.00001 0.00000 -3.13156 D93 -3.14156 0.00000 -0.00001 0.00000 -0.00002 -3.14158 D94 0.00320 0.00000 -0.00002 0.00000 -0.00002 0.00318 D95 -0.00400 0.00000 -0.00001 0.00000 -0.00001 -0.00401 D96 3.14076 0.00000 -0.00001 0.00000 -0.00001 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13505 0.00000 -0.00002 0.00000 -0.00002 -3.13507 D99 3.13840 0.00000 0.00001 0.00000 0.00001 3.13840 D100 0.00336 0.00000 -0.00001 0.00000 -0.00001 0.00335 D101 -3.10968 0.00000 0.00003 0.00000 0.00002 -3.10966 D102 0.02719 0.00000 0.00002 0.00000 0.00002 0.02721 D103 0.00175 0.00000 0.00001 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 -0.00001 3.13862 D105 -0.02212 0.00000 -0.00002 0.00000 -0.00001 -0.02214 D106 3.10875 0.00000 -0.00002 0.00000 -0.00002 3.10873 D107 -3.13281 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00233 0.00000 0.00001 0.00000 0.00001 0.00234 D112 -3.13728 0.00000 0.00001 0.00000 0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00001 0.00000 0.00000 0.00011 D121 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13176 D122 0.00072 0.00000 0.00000 0.00000 -0.00001 0.00071 D123 -0.00872 0.00000 -0.00001 0.00000 -0.00002 -0.00873 D124 -3.13978 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-4.453585D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992922 7.927669 6.677265 2 9 0 -2.006957 10.812377 2.835645 3 9 0 2.412099 9.469337 -0.000047 4 8 0 1.072975 8.393431 4.471293 5 7 0 1.117244 11.169745 5.084413 6 7 0 2.151828 10.906592 5.914629 7 7 0 2.699560 12.550974 4.462291 8 7 0 -0.511403 7.358192 6.486235 9 7 0 3.789844 4.281900 11.978544 10 6 0 3.071520 11.759415 5.503038 11 6 0 1.463962 12.145408 4.227286 12 6 0 -0.104884 10.396163 5.145335 13 6 0 -0.064484 9.169034 4.193469 14 6 0 -1.365214 8.319481 4.372191 15 6 0 -1.373811 7.104287 3.433552 16 6 0 -1.499412 7.859325 5.800381 17 6 0 -2.209281 7.235620 8.040543 18 6 0 -0.890963 7.007077 7.765331 19 6 0 2.997876 4.744242 11.268400 20 6 0 0.109675 6.428944 8.681386 21 6 0 -0.108397 6.398417 10.064213 22 6 0 0.832833 5.843579 10.916346 23 6 0 2.017523 5.316154 10.389596 24 6 0 2.251283 5.348902 9.010507 25 6 0 1.300589 5.902567 8.167319 26 6 0 0.062489 9.652375 2.751388 27 6 0 1.188014 9.325412 1.997185 28 6 0 1.313313 9.799611 0.701611 29 6 0 0.353020 10.600206 0.105821 30 6 0 -0.775520 10.932553 0.846861 31 6 0 -0.899211 10.457748 2.141302 32 1 0 4.042630 11.816751 5.974066 33 1 0 0.794422 12.524828 3.468876 34 1 0 0.904580 7.946450 5.320446 35 1 0 -2.219799 8.957093 4.135880 36 1 0 -2.757803 7.021985 8.945754 37 1 0 -1.011575 6.825525 10.485836 38 1 0 0.658248 5.825417 11.985900 39 1 0 3.169997 4.940410 8.605396 40 1 0 1.475400 5.924230 7.098164 41 1 0 1.961304 8.705371 2.430204 42 1 0 0.485534 10.953720 -0.909416 43 1 0 -1.558828 11.555835 0.432527 44 1 0 -0.946222 11.045183 4.900742 45 1 0 -0.210256 10.061470 6.177645 46 1 0 -0.494659 6.482337 3.614672 47 1 0 -2.270437 6.502959 3.599955 48 1 0 -1.365084 7.426705 2.389982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904254 0.000000 3 F 8.727972 5.419683 0.000000 4 O 4.649168 4.244128 4.789959 0.000000 5 N 5.471900 3.865915 5.515413 2.843553 0.000000 6 N 5.993667 5.175375 6.092359 3.092429 1.352358 7 N 7.660640 5.274467 5.430615 4.464417 2.190561 8 N 2.553182 5.243556 7.421297 2.764410 4.375560 9 N 9.348856 12.642888 13.126093 8.980249 10.105158 10 C 7.269012 5.814017 5.996936 4.048274 2.083783 11 C 6.607233 3.970002 5.092216 3.780177 1.344173 12 C 4.096466 3.020891 5.802514 2.419219 1.447666 13 C 4.035589 2.884001 4.879470 1.404478 2.488596 14 C 2.848915 2.997888 5.891241 2.441322 3.846279 15 C 3.717681 3.808976 5.631712 2.953906 5.045656 16 C 1.733254 4.215184 7.178930 2.944303 4.279998 17 C 1.718009 6.318630 9.539273 4.985306 5.939849 18 C 2.539609 6.326733 8.790565 4.077954 5.343034 19 C 8.191606 11.531781 12.233052 7.951257 9.114031 20 C 3.986074 7.607055 9.482216 4.744685 6.035611 21 C 4.704309 8.679848 10.820018 6.054459 7.004725 22 C 6.078623 9.902075 11.610678 6.935281 7.903187 23 C 6.760619 10.171876 11.195950 6.737070 7.951100 24 C 6.292516 9.279606 9.909285 5.591246 7.112135 25 C 4.975494 7.966984 8.981268 4.462827 6.105824 26 C 5.265231 2.373881 3.622784 2.358833 2.976227 27 C 6.429391 3.622419 2.346920 2.646325 3.596881 28 C 7.599755 4.074800 1.344893 4.030585 4.596158 29 C 7.843574 3.614754 2.351570 4.944243 5.069003 30 C 6.923857 2.342251 3.608209 4.795892 4.647113 31 C 5.599990 1.354613 4.065354 3.685076 3.637985 32 H 8.069600 6.888828 6.622613 4.774546 3.125378 33 H 6.765471 3.343829 4.897584 4.260384 2.133172 34 H 4.126964 4.781717 5.735804 0.974274 3.238915 35 H 2.848871 2.275520 6.230792 3.357466 4.114778 36 H 2.453893 7.229403 10.618134 6.047853 6.865118 37 H 4.432344 8.683961 11.343060 6.555791 7.251171 38 H 6.777324 10.756405 12.649785 7.952107 8.740883 39 H 7.114983 9.724755 9.753934 5.780282 7.444174 40 H 4.914959 7.361375 7.989354 3.627581 5.630177 41 H 6.571659 4.511203 2.587079 2.247773 3.718925 42 H 8.877745 4.500886 2.596536 5.987670 6.030896 43 H 7.363217 2.555098 4.506535 5.765312 5.380565 44 H 4.130848 2.333234 6.146490 3.360561 2.075365 45 H 3.542027 3.867939 6.737302 2.709367 2.045894 46 H 4.208299 4.652223 5.517029 2.616020 5.170122 47 H 3.467220 4.384595 6.609506 3.938467 5.954737 48 H 4.613200 3.474678 4.914437 3.348216 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261259 0.000000 8 N 4.473329 6.432077 0.000000 9 N 9.129113 11.227661 7.624286 0.000000 10 C 1.320055 1.359440 5.759754 9.917731 0.000000 11 C 2.203395 1.321519 5.649987 11.283903 2.088247 12 C 2.438258 3.602037 3.345525 9.962221 3.475046 13 C 3.300536 4.376040 2.955615 9.967312 4.273121 14 C 4.630534 5.868223 2.474319 10.036597 5.726828 15 C 5.748338 6.878739 3.182309 10.375263 6.761209 16 C 4.757147 6.436881 1.302955 8.885037 6.016023 17 C 6.083981 8.071778 2.305144 7.760271 7.402061 18 C 5.281088 7.384898 1.379649 6.862048 6.588167 19 C 8.206901 10.361332 6.482043 1.159860 9.080610 20 C 5.645765 7.873216 2.463316 5.387457 6.876651 21 C 6.530797 8.781806 3.726327 4.831209 7.723761 22 C 7.238164 9.493611 4.871027 3.508705 8.325427 23 C 7.162148 9.377673 5.079528 2.595295 8.155058 24 C 6.362568 8.529775 4.247544 3.509259 7.353217 25 C 5.553331 7.738584 2.868484 4.832016 6.673624 26 C 3.993055 4.275887 4.420600 11.308208 4.589712 27 C 4.333064 4.331948 5.187442 11.481901 4.665080 28 C 5.394819 4.861522 6.538501 12.796388 5.475932 29 C 6.088664 5.318888 7.208853 13.881436 6.153369 30 C 5.852547 5.269421 6.681942 13.747293 6.096179 31 C 4.873223 4.766523 5.351270 12.525959 5.363050 32 H 2.099299 2.151369 6.393769 9.638030 1.080838 33 H 3.231555 2.148745 6.124031 12.220182 3.147832 34 H 3.266668 5.015977 1.926167 8.129203 4.389495 35 H 5.106429 6.101035 3.316515 10.930718 6.141676 36 H 6.955744 8.969614 3.347922 7.718650 8.262962 37 H 6.896242 9.101450 4.065797 5.634876 8.114382 38 H 8.056640 10.295862 5.827846 3.491331 9.113929 39 H 6.623611 8.677979 4.887660 3.492273 7.492206 40 H 5.165485 7.236030 2.525487 5.645530 6.256309 41 H 4.125881 4.411696 4.937668 10.680892 4.472368 42 H 7.024695 6.025642 8.283559 14.883922 6.961036 43 H 6.651611 5.946694 7.440745 14.657043 6.869618 44 H 3.262681 3.968800 4.036924 10.875090 4.124941 45 H 2.522469 4.196081 2.737449 9.113433 3.756083 46 H 5.645151 6.910127 3.002212 9.651592 6.643125 47 H 6.656285 7.875467 3.486580 10.576429 7.732306 48 H 6.074654 6.861044 4.184825 11.331531 6.938800 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346057 1.553553 0.000000 14 C 4.760562 2.549273 1.563835 0.000000 15 C 5.839167 3.921329 2.560271 1.535517 0.000000 16 C 5.443044 2.968054 2.521215 1.506480 2.487516 17 C 7.220780 4.774908 4.810220 3.917144 4.683975 18 C 6.668274 4.355250 4.256209 3.668885 4.359690 19 C 10.329930 8.891753 8.888841 8.909355 9.277193 20 C 7.372317 5.318695 5.261161 4.931388 5.495141 21 C 8.340860 6.338561 6.491832 6.137524 6.787134 22 C 9.211672 7.410122 7.553867 7.333994 7.902586 23 C 9.215162 7.603511 7.587583 7.528084 7.942613 24 C 8.348148 6.779817 6.569630 6.589186 6.879325 25 C 7.384011 5.594654 5.322097 5.229816 5.568222 26 C 3.218325 2.512413 1.526217 2.538098 3.003507 27 C 3.605812 3.567765 2.533155 3.629259 3.682322 28 C 4.237434 4.702536 3.806446 4.778959 4.684967 29 C 4.539638 5.064387 4.351026 5.133804 5.126128 30 C 4.232442 4.383417 3.849072 4.427621 4.658813 31 C 3.575488 3.107888 2.562995 3.125094 3.625032 32 H 3.131898 4.461697 5.200896 6.636390 7.615731 33 H 1.080476 2.854905 3.538942 4.812998 5.838214 34 H 4.374832 2.655330 1.924545 2.488032 3.075820 35 H 4.872762 2.750053 2.166476 1.092111 2.154495 36 H 8.144735 5.732909 5.869242 4.953815 5.683887 37 H 8.578979 6.487872 6.781068 6.303461 7.067080 38 H 10.039300 8.262410 8.510234 8.263372 8.882985 39 H 8.601767 7.243073 6.914349 7.064438 7.216407 40 H 6.851651 5.129232 4.619225 4.608388 4.789563 41 H 3.912890 3.807867 2.725418 3.871168 3.833167 42 H 5.363128 6.108967 5.433881 6.185455 6.093986 43 H 4.887234 5.066493 4.698358 5.102198 5.371840 44 H 2.733684 1.090368 2.190349 2.807912 4.226835 45 H 3.309034 1.090314 2.180515 2.761905 4.198670 46 H 6.023443 4.220532 2.781798 2.169516 1.092033 47 H 6.795330 4.715385 3.510903 2.171527 1.092348 48 H 5.800461 4.242376 2.824860 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431305 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734893 6.613662 5.702192 0.000000 20 C 3.596573 2.537511 1.474676 4.227597 0.000000 21 C 4.716931 3.034776 2.503545 3.719583 1.400250 22 C 5.972913 4.411630 3.775460 2.453548 2.420880 23 C 6.316442 5.202717 4.266764 1.435435 2.792162 24 C 5.538488 4.939349 3.764800 2.453792 2.421012 25 C 4.155876 3.756633 2.486853 3.720108 1.399862 26 C 3.866642 6.243140 5.748590 10.258936 6.749637 27 C 4.882211 7.240927 6.555023 10.498484 7.364163 28 C 6.137882 8.534790 7.909059 11.834338 8.745682 29 C 6.585739 8.991420 8.551383 12.879858 9.539337 30 C 5.874190 8.214137 7.955369 12.694179 9.079969 31 C 4.527793 6.848317 6.598250 11.451436 7.747375 32 H 6.812167 8.021439 7.119124 8.896172 7.199040 33 H 5.697764 7.609080 7.193443 11.235004 8.049779 34 H 2.452979 4.195275 3.175509 7.072071 3.772349 35 H 2.120051 4.267314 4.329120 9.790051 5.699088 36 H 3.489707 1.079779 2.208781 6.611403 2.940071 37 H 4.822884 2.753567 2.729223 4.584741 2.161138 38 H 6.859513 5.077129 4.648610 2.675371 3.403673 39 H 6.179931 5.875685 4.633381 2.675761 3.403980 40 H 3.778668 4.023020 2.686511 4.593602 2.150938 41 H 4.904125 7.143518 6.283566 9.740572 6.905645 42 H 7.650926 10.059227 9.629224 13.898514 10.611237 43 H 6.517789 8.773212 8.654898 13.585931 9.854572 44 H 3.356346 5.095727 4.951284 9.787995 6.059525 45 H 2.579476 3.930893 3.509049 8.029995 4.423383 46 H 2.771813 4.805798 4.202425 8.590595 5.102907 47 H 2.697421 4.501038 4.416722 9.468541 5.611715 48 H 3.440353 5.716469 5.412509 10.249749 6.538517 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789242 2.426711 1.399143 0.000000 25 C 2.414398 2.789162 2.407569 1.386121 0.000000 26 C 8.005926 9.042505 8.998177 7.904889 6.702705 27 C 8.678994 9.581271 9.337816 8.132027 7.056848 28 C 10.062192 10.964573 10.698334 9.472400 8.421634 29 C 10.818388 11.820455 11.681087 10.510615 9.378350 30 C 10.293834 11.396446 11.419667 10.343298 9.121408 31 C 8.937342 10.064390 10.147792 9.122056 7.867762 32 H 7.957303 8.390930 8.115154 7.366272 6.877988 33 H 9.046904 10.005267 10.067637 9.182921 8.135473 34 H 5.091744 5.978404 5.818366 4.709291 3.526892 35 H 6.793377 8.061467 8.385719 7.534693 6.162448 36 H 2.942642 4.261988 5.272407 5.281510 4.281308 37 H 1.084398 2.133401 3.385690 3.873404 3.401981 38 H 2.146847 1.083862 2.157583 3.408488 3.872998 39 H 3.873216 3.408597 2.157023 1.083981 2.147637 40 H 3.395691 3.872714 3.390749 2.142442 1.083569 41 H 8.239163 9.026512 8.651120 7.392589 6.419248 42 H 11.896389 12.887312 12.719937 11.529819 10.419481 43 H 11.021438 12.176222 12.282798 11.252764 9.998136 44 H 6.996844 8.149185 8.469538 7.717631 6.493472 45 H 5.341699 6.429147 6.724697 6.024333 4.851591 46 H 6.461642 7.448804 7.319196 6.159538 4.928046 47 H 6.817036 7.974625 8.117532 7.145060 5.828680 48 H 7.844136 8.946285 8.938136 7.824751 6.542663 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405790 1.385307 0.000000 29 C 2.825211 2.428903 1.384947 0.000000 30 C 2.443018 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378963 2.720499 2.394067 1.384310 32 H 5.559829 5.492830 6.270311 7.037720 7.091164 33 H 3.049837 3.543593 3.918394 3.899890 3.446015 34 H 3.196772 3.609147 4.993487 5.876985 5.634936 35 H 2.758455 4.040157 4.998692 5.055749 4.099516 36 H 7.296791 8.316121 9.604951 10.031216 9.209454 37 H 8.304599 9.118379 10.487199 11.129018 10.480135 38 H 10.013827 10.597408 11.981591 12.807343 12.337613 39 H 8.131951 8.174653 9.461973 10.592989 10.567296 40 H 5.898291 6.137639 7.480691 8.486303 8.320379 41 H 2.146036 1.081634 2.145993 3.402900 3.867495 42 H 3.908190 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868860 3.377265 2.162204 1.083386 44 H 2.752659 3.992896 4.928453 4.987715 4.059036 45 H 3.461355 4.469137 5.690060 6.121646 5.430981 46 H 3.332389 3.678414 4.770639 5.476079 5.248246 47 H 4.010166 4.742995 5.666708 5.989903 5.425459 48 H 2.668742 3.205883 3.956651 4.270875 3.875535 31 32 33 34 35 31 C 0.000000 32 H 6.399903 0.000000 33 H 2.983901 4.162716 0.000000 34 H 4.434776 5.025317 4.939837 0.000000 35 H 2.823874 7.125629 4.717961 3.490894 0.000000 36 H 7.845980 8.835531 8.537902 5.235508 5.212387 37 H 9.101479 8.415069 9.218536 5.622221 6.806271 38 H 10.990918 9.137411 10.836990 6.999124 8.928234 39 H 9.422526 7.414138 9.463117 4.995927 8.072188 40 H 7.124748 6.525034 7.563289 2.752360 5.623866 41 H 3.367021 5.154761 4.126585 3.169563 4.522645 42 H 3.386795 7.796157 4.661891 6.930400 6.063032 43 H 2.135603 7.883722 3.961837 6.556507 4.572217 44 H 2.821666 5.161007 2.696188 3.633698 2.562642 45 H 4.113850 4.605377 3.796701 2.539874 3.070296 46 H 4.258918 7.389838 6.180185 2.647859 3.061402 47 H 4.432639 8.586478 6.758213 3.889021 2.512479 48 H 3.076703 7.833360 5.640774 3.742877 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.726909 2.457380 0.000000 39 H 6.291868 4.957344 4.303478 0.000000 40 H 4.747490 4.298104 4.956558 2.472107 0.000000 41 H 8.219255 8.790053 10.064960 7.332726 5.455337 42 H 11.095141 12.212088 13.878706 11.571425 9.507730 43 H 9.719484 11.124043 13.085623 11.529155 9.238626 44 H 5.985822 7.000218 8.945375 8.242328 6.075941 45 H 4.836414 5.447381 7.241151 6.598889 4.561309 46 H 5.816655 6.899121 8.475741 6.380796 4.040708 47 H 5.393002 7.007434 8.908441 7.556079 5.157876 48 H 6.714284 8.125837 9.936782 8.085790 5.700241 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475710 5.984665 4.538832 0.000000 45 H 4.538501 7.176814 6.087541 1.771953 0.000000 46 H 3.518039 6.435948 6.082671 4.762084 4.411339 47 H 4.911880 6.909347 6.005876 4.906871 4.853022 48 H 3.563910 5.172103 4.573716 4.424109 4.756259 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319089 0.0729734 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766551186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341988869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000005 0.000026 -0.000038 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2802 2683. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000581 0.000002124 0.000001794 2 9 0.000000199 0.000001686 0.000001427 3 9 -0.000001419 -0.000000522 -0.000000654 4 8 -0.000000085 -0.000000732 -0.000000755 5 7 0.000000694 -0.000000886 -0.000000115 6 7 0.000002185 0.000000018 -0.000000816 7 7 0.000002717 -0.000001506 0.000000785 8 7 -0.000000744 0.000000083 0.000000721 9 7 -0.000000058 -0.000003143 -0.000001611 10 6 0.000003237 -0.000002146 -0.000000375 11 6 0.000001265 -0.000000555 -0.000000842 12 6 0.000000653 0.000000177 0.000000848 13 6 0.000000148 0.000000515 0.000000895 14 6 -0.000001414 0.000001288 0.000000143 15 6 -0.000001801 0.000001265 0.000000246 16 6 0.000001539 0.000001346 0.000000505 17 6 0.000000224 0.000000967 0.000000959 18 6 -0.000000136 0.000000844 -0.000000376 19 6 0.000000236 -0.000002629 -0.000002276 20 6 -0.000000712 -0.000000158 0.000000094 21 6 0.000000160 -0.000000352 0.000000210 22 6 -0.000000232 -0.000000911 0.000000009 23 6 -0.000000337 -0.000001675 -0.000000638 24 6 -0.000000414 -0.000001769 -0.000002469 25 6 0.000000391 -0.000001159 -0.000000876 26 6 -0.000000446 0.000000989 0.000000687 27 6 -0.000000769 -0.000000067 -0.000000700 28 6 -0.000000861 -0.000000220 -0.000000336 29 6 -0.000001460 0.000001013 0.000000481 30 6 0.000000008 0.000001574 -0.000000097 31 6 0.000000318 0.000000782 0.000000998 32 1 0.000002204 -0.000002430 -0.000001001 33 1 0.000001242 0.000000010 0.000000258 34 1 -0.000000847 -0.000000045 -0.000000481 35 1 -0.000000188 0.000001696 0.000001097 36 1 0.000000505 0.000001422 0.000001043 37 1 0.000001125 0.000000136 0.000000388 38 1 0.000000766 -0.000000991 -0.000000451 39 1 -0.000000851 -0.000002282 -0.000001763 40 1 -0.000000898 -0.000000997 -0.000000586 41 1 -0.000001052 -0.000000711 -0.000000591 42 1 -0.000000968 0.000000782 0.000000336 43 1 -0.000000090 0.000001946 0.000001280 44 1 0.000001530 0.000000489 0.000001155 45 1 0.000000803 0.000000462 0.000000284 46 1 -0.000001933 0.000000727 0.000000092 47 1 -0.000001846 0.000002063 0.000000672 48 1 -0.000002005 0.000001482 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003237 RMS 0.000001155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001357 RMS 0.000000273 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 DE= -2.79D-10 DEPred=-4.45D-10 R= 6.26D-01 Trust test= 6.26D-01 RLast= 2.45D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00332 0.00392 0.00548 0.00719 Eigenvalues --- 0.00829 0.00906 0.01060 0.01195 0.01377 Eigenvalues --- 0.01671 0.01779 0.01846 0.01886 0.01895 Eigenvalues --- 0.01962 0.01996 0.02104 0.02140 0.02198 Eigenvalues --- 0.02212 0.02255 0.02336 0.02353 0.02406 Eigenvalues --- 0.02530 0.02580 0.02634 0.02694 0.02730 Eigenvalues --- 0.02888 0.03422 0.03819 0.04343 0.04829 Eigenvalues --- 0.04934 0.05066 0.05206 0.05381 0.05443 Eigenvalues --- 0.05622 0.05787 0.06435 0.06917 0.07234 Eigenvalues --- 0.07986 0.08033 0.08691 0.09022 0.10571 Eigenvalues --- 0.11444 0.12237 0.13316 0.13689 0.14183 Eigenvalues --- 0.14339 0.14494 0.15094 0.15404 0.15446 Eigenvalues --- 0.15545 0.15739 0.15924 0.16212 0.16531 Eigenvalues --- 0.17451 0.17697 0.18433 0.19221 0.20605 Eigenvalues --- 0.20859 0.21302 0.21334 0.22041 0.22413 Eigenvalues --- 0.22575 0.22858 0.23128 0.23584 0.24015 Eigenvalues --- 0.24514 0.24845 0.25791 0.25868 0.27300 Eigenvalues --- 0.28060 0.28710 0.29242 0.29925 0.30462 Eigenvalues --- 0.31335 0.32197 0.33346 0.33692 0.33899 Eigenvalues --- 0.34194 0.34642 0.34685 0.34796 0.34961 Eigenvalues --- 0.35204 0.35333 0.35493 0.35538 0.35630 Eigenvalues --- 0.35674 0.35968 0.36104 0.36332 0.36604 Eigenvalues --- 0.37256 0.37424 0.37674 0.39528 0.40065 Eigenvalues --- 0.40965 0.41735 0.42529 0.43463 0.44721 Eigenvalues --- 0.45264 0.46283 0.46429 0.47029 0.47399 Eigenvalues --- 0.48352 0.48728 0.49704 0.49765 0.50769 Eigenvalues --- 0.51053 0.51663 0.53860 0.54998 0.59498 Eigenvalues --- 0.60736 0.66152 1.24826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 200 199 198 197 196 RFO step: Lambda=-3.39210866D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.32278 0.06426 0.00930 0.02175 0.58191 Iteration 1 RMS(Cart)= 0.00001527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27537 0.00000 0.00000 0.00000 0.00001 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 0.00000 0.00000 -0.00001 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 -0.00001 1.26447 D6 -0.84896 0.00000 0.00000 0.00000 -0.00001 -0.84896 D7 -2.94999 0.00000 0.00000 0.00000 -0.00001 -2.95000 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06780 0.00000 0.00000 0.00000 0.00001 0.06781 D14 -1.58259 0.00000 0.00000 0.00000 0.00000 -1.58259 D15 2.55897 0.00000 0.00000 0.00000 0.00001 2.55897 D16 0.51526 0.00000 0.00000 0.00000 0.00001 0.51527 D17 1.48601 0.00000 0.00000 0.00000 0.00000 1.48601 D18 -0.65562 0.00000 0.00000 0.00000 0.00000 -0.65562 D19 -2.69932 0.00000 0.00000 0.00000 0.00001 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95271 0.00000 0.00001 0.00000 0.00001 0.95272 D31 3.07484 0.00000 0.00001 0.00000 0.00001 3.07485 D32 -1.09203 0.00000 0.00001 0.00000 0.00001 -1.09202 D33 3.07680 0.00000 0.00001 0.00000 0.00001 3.07681 D34 -1.08425 0.00000 0.00001 0.00000 0.00001 -1.08424 D35 1.03206 0.00000 0.00001 0.00000 0.00001 1.03207 D36 -1.11123 0.00000 0.00001 0.00000 0.00001 -1.11122 D37 1.01090 0.00000 0.00001 0.00000 0.00001 1.01091 D38 3.12721 0.00000 0.00000 0.00000 0.00001 3.12722 D39 -1.04234 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08945 0.00000 0.00000 0.00000 0.00001 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02311 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02372 0.00000 0.00000 0.00000 0.00000 1.02372 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 -0.00001 0.00001 0.00000 1.00705 D55 3.10352 0.00000 -0.00001 0.00001 0.00000 3.10352 D56 -1.08916 0.00000 -0.00001 0.00001 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00001 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00001 0.00000 0.96493 D59 3.05543 0.00000 -0.00001 0.00001 0.00000 3.05543 D60 3.08502 0.00000 -0.00001 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 -0.00001 0.00001 0.00000 -1.10170 D62 0.98881 0.00000 -0.00001 0.00001 0.00000 0.98880 D63 2.36971 0.00000 0.00000 -0.00001 0.00000 2.36970 D64 -0.78748 0.00000 0.00000 0.00000 0.00000 -0.78749 D65 -1.76454 0.00000 0.00000 -0.00001 0.00000 -1.76454 D66 1.36146 0.00000 0.00000 0.00000 0.00000 1.36146 D67 0.30968 0.00000 0.00000 -0.00001 0.00000 0.30968 D68 -2.84751 0.00000 0.00000 0.00000 0.00000 -2.84751 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83195 0.00000 0.00002 0.00000 0.00002 2.83197 D74 -0.30743 0.00000 0.00002 0.00000 0.00002 -0.30741 D75 -0.32083 0.00000 0.00002 0.00000 0.00002 -0.32081 D76 2.82298 0.00000 0.00002 0.00000 0.00002 2.82300 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 -0.00001 0.00000 3.10872 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 -0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 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 0.000087 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.400174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992917 7.927680 6.677270 2 9 0 -2.006955 10.812371 2.835651 3 9 0 2.412100 9.469343 -0.000051 4 8 0 1.072978 8.393421 4.471287 5 7 0 1.117245 11.169746 5.084404 6 7 0 2.151843 10.906598 5.914606 7 7 0 2.699547 12.550985 4.462265 8 7 0 -0.511400 7.358189 6.486240 9 7 0 3.789829 4.281883 11.978553 10 6 0 3.071526 11.759424 5.503004 11 6 0 1.463947 12.145414 4.227275 12 6 0 -0.104877 10.396155 5.145338 13 6 0 -0.064480 9.169028 4.193469 14 6 0 -1.365211 8.319477 4.372190 15 6 0 -1.373810 7.104284 3.433552 16 6 0 -1.499406 7.859325 5.800384 17 6 0 -2.209279 7.235628 8.040548 18 6 0 -0.890961 7.007080 7.765336 19 6 0 2.997867 4.744228 11.268406 20 6 0 0.109673 6.428945 8.681394 21 6 0 -0.108408 6.398401 10.064220 22 6 0 0.832820 5.843559 10.916353 23 6 0 2.017516 5.316146 10.389604 24 6 0 2.251287 5.348913 9.010517 25 6 0 1.300596 5.902583 8.167330 26 6 0 0.062493 9.652372 2.751388 27 6 0 1.188016 9.325410 1.997180 28 6 0 1.313314 9.799615 0.701609 29 6 0 0.353022 10.600216 0.105825 30 6 0 -0.775517 10.932560 0.846867 31 6 0 -0.899208 10.457747 2.141305 32 1 0 4.042642 11.816764 5.974019 33 1 0 0.794392 12.524833 3.468877 34 1 0 0.904582 7.946444 5.320442 35 1 0 -2.219795 8.957090 4.135881 36 1 0 -2.757801 7.021999 8.945760 37 1 0 -1.011591 6.825500 10.485842 38 1 0 0.658226 5.825385 11.985905 39 1 0 3.170007 4.940433 8.605407 40 1 0 1.475414 5.924260 7.098176 41 1 0 1.961305 8.705366 2.430195 42 1 0 0.485537 10.953737 -0.909410 43 1 0 -1.558825 11.555846 0.432538 44 1 0 -0.946221 11.045169 4.900753 45 1 0 -0.210242 10.061463 6.177648 46 1 0 -0.494659 6.482332 3.614670 47 1 0 -2.270438 6.502958 3.599956 48 1 0 -1.365085 7.426704 2.389982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904242 0.000000 3 F 8.727975 5.419684 0.000000 4 O 4.649170 4.244126 4.789960 0.000000 5 N 5.471896 3.865907 5.515406 2.843563 0.000000 6 N 5.993677 5.175368 6.092339 3.092438 1.352359 7 N 7.660636 5.274449 5.430599 4.464431 2.190561 8 N 2.553182 5.243553 7.421306 2.764415 4.375567 9 N 9.348856 12.642889 13.126113 8.980260 10.105180 10 C 7.269019 5.814005 5.996910 4.048284 2.083785 11 C 6.607223 3.969985 5.092213 3.780191 1.344173 12 C 4.096457 3.020892 5.802515 2.419221 1.447666 13 C 4.035587 2.884000 4.879471 1.404478 2.488596 14 C 2.848916 2.997884 5.891244 2.441322 3.846280 15 C 3.717687 3.808971 5.631718 2.953903 5.045657 16 C 1.733256 4.215178 7.178933 2.944302 4.279997 17 C 1.718008 6.318621 9.539280 4.985310 5.939851 18 C 2.539609 6.326727 8.790574 4.077960 5.343040 19 C 8.191606 11.531781 12.233069 7.951267 9.114050 20 C 3.986074 7.607052 9.482230 4.744694 6.035622 21 C 4.704309 8.679851 10.820037 6.054476 7.004750 22 C 6.078623 9.902078 11.610698 6.935297 7.903214 23 C 6.760619 10.171875 11.195967 6.737080 7.951117 24 C 6.292517 9.279599 9.909296 5.591247 7.112138 25 C 4.975495 7.966976 8.981277 4.462826 6.105821 26 C 5.265229 2.373881 3.622785 2.358832 2.976221 27 C 6.429392 3.622419 2.346920 2.646326 3.596879 28 C 7.599756 4.074800 1.344893 4.030585 4.596151 29 C 7.843573 3.614755 2.351570 4.944243 5.068990 30 C 6.923854 2.342252 3.608209 4.795892 4.647099 31 C 5.599985 1.354613 4.065354 3.685075 3.637975 32 H 8.069612 6.888816 6.622580 4.774556 3.125379 33 H 6.765450 3.343807 4.897597 4.260399 2.133172 34 H 4.126964 4.781711 5.735807 0.974274 3.238922 35 H 2.848870 2.275514 6.230793 3.357466 4.114776 36 H 2.453892 7.229393 10.618140 6.047857 6.865118 37 H 4.432345 8.683969 11.343083 6.555813 7.251203 38 H 6.777323 10.756411 12.649809 7.952126 8.740916 39 H 7.114984 9.724746 9.753941 5.780278 7.444168 40 H 4.914961 7.361361 7.989357 3.627569 5.630158 41 H 6.571663 4.511203 2.587079 2.247774 3.718929 42 H 8.877745 4.500886 2.596536 5.987671 6.030881 43 H 7.363212 2.555099 4.506536 5.765311 5.380547 44 H 4.130825 2.333237 6.146497 3.360561 2.075365 45 H 3.542024 3.867943 6.737303 2.709369 2.045897 46 H 4.208306 4.652219 5.517036 2.616016 5.170126 47 H 3.467228 4.384589 6.609512 3.938464 5.954737 48 H 4.613204 3.474674 4.914444 3.348213 5.237580 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473346 6.432090 0.000000 9 N 9.129146 11.227705 7.624286 0.000000 10 C 1.320055 1.359440 5.759772 9.917778 0.000000 11 C 2.203395 1.321520 5.649994 11.283934 2.088249 12 C 2.438259 3.602037 3.345522 9.962224 3.475049 13 C 3.300537 4.376040 2.955617 9.967318 4.273121 14 C 4.630540 5.868222 2.474323 10.036601 5.726832 15 C 5.748343 6.878739 3.182314 10.375268 6.761211 16 C 4.757156 6.436881 1.302955 8.885037 6.016031 17 C 6.083998 8.071784 2.305144 7.760271 7.402078 18 C 5.281108 7.384911 1.379649 6.862048 6.588188 19 C 8.206933 10.361372 6.482042 1.159860 9.080654 20 C 5.645790 7.873238 2.463316 5.387457 6.876681 21 C 6.530840 8.781845 3.726330 4.831209 7.723810 22 C 7.238209 9.493655 4.871030 3.508705 8.325480 23 C 7.162178 9.377708 5.079528 2.595295 8.155098 24 C 6.362579 8.529793 4.247541 3.509260 7.353236 25 C 5.553337 7.738593 2.868481 4.832016 6.673636 26 C 3.993045 4.275876 4.420604 11.308217 4.589699 27 C 4.333052 4.331940 5.187449 11.481917 4.665065 28 C 5.394801 4.861504 6.538509 12.796405 5.475907 29 C 6.088642 5.318858 7.208859 13.881450 6.153338 30 C 5.852528 5.269390 6.681947 13.747303 6.096151 31 C 4.873210 4.766502 5.351272 12.525966 5.363032 32 H 2.099299 2.151369 6.393790 9.638090 1.080838 33 H 3.231554 2.148748 6.124032 12.220207 3.147834 34 H 3.266680 5.015991 1.926170 8.129214 4.389509 35 H 5.106433 6.101027 3.316517 10.930721 6.141675 36 H 6.955760 8.969619 3.347922 7.718648 8.262978 37 H 6.896295 9.101495 4.065805 5.634874 8.114439 38 H 8.056692 10.295914 5.827850 3.491331 9.113991 39 H 6.623609 8.677988 4.887655 3.492275 7.492212 40 H 5.165470 7.236022 2.525480 5.645530 6.256299 41 H 4.125875 4.411700 4.937677 10.680910 4.472361 42 H 7.024669 6.025606 8.283566 14.883937 6.961000 43 H 6.651590 5.946657 7.440748 14.657050 6.869587 44 H 3.262683 3.968800 4.036912 10.875085 4.124943 45 H 2.522477 4.196085 2.737446 9.113431 3.756091 46 H 5.645157 6.910132 3.002219 9.651599 6.643130 47 H 6.656291 7.875465 3.486584 10.576432 7.732309 48 H 6.074654 6.861039 4.184830 11.331538 6.938796 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346058 1.553554 0.000000 14 C 4.760559 2.549272 1.563835 0.000000 15 C 5.839165 3.921329 2.560271 1.535517 0.000000 16 C 5.443041 2.968047 2.521213 1.506481 2.487520 17 C 7.220778 4.774901 4.810220 3.917145 4.683980 18 C 6.668279 4.355244 4.256210 3.668887 4.359696 19 C 10.329957 8.891753 8.888845 8.909358 9.277197 20 C 7.372330 5.318691 5.261165 4.931392 5.495148 21 C 8.340887 6.338569 6.491843 6.137531 6.787140 22 C 9.211703 7.410130 7.553878 7.334001 7.902592 23 C 9.215185 7.603510 7.587588 7.528087 7.942619 24 C 8.348157 6.779806 6.569628 6.589187 6.879331 25 C 7.384013 5.594639 5.322092 5.229817 5.568230 26 C 3.218318 2.512414 1.526217 2.538099 3.003509 27 C 3.605812 3.567768 2.533157 3.629262 3.682325 28 C 4.237426 4.702538 3.806447 4.778961 4.684972 29 C 4.539619 5.064386 4.351027 5.133806 5.126135 30 C 4.232419 4.383417 3.849073 4.427623 4.658819 31 C 3.575471 3.107889 2.562995 3.125093 3.625033 32 H 3.131900 4.461699 5.200895 6.636395 7.615734 33 H 1.080476 2.854904 3.538943 4.812990 5.838210 34 H 4.374843 2.655326 1.924541 2.488030 3.075818 35 H 4.872752 2.750053 2.166476 1.092111 2.154495 36 H 8.144731 5.732900 5.869241 4.953816 5.683893 37 H 8.579012 6.487888 6.781085 6.303472 7.067087 38 H 10.039337 8.262422 8.510248 8.263380 8.882990 39 H 8.601769 7.243056 6.914342 7.064437 7.216413 40 H 6.851639 5.129205 4.619212 4.608385 4.789573 41 H 3.912900 3.807871 2.725421 3.871171 3.833169 42 H 5.363106 6.108965 5.433882 6.185458 6.093995 43 H 4.887204 5.066491 4.698358 5.102199 5.371845 44 H 2.733683 1.090367 2.190347 2.807904 4.226829 45 H 3.309036 1.090314 2.180517 2.761909 4.198674 46 H 6.023447 4.220532 2.781798 2.169516 1.092033 47 H 6.795327 4.715384 3.510903 2.171526 1.092348 48 H 5.800456 4.242376 2.824860 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734893 6.613661 5.702192 0.000000 20 C 3.596573 2.537510 1.474677 4.227597 0.000000 21 C 4.716935 3.034775 2.503547 3.719583 1.400250 22 C 5.972916 4.411630 3.775462 2.453548 2.420880 23 C 6.316442 5.202717 4.266764 1.435435 2.792162 24 C 5.538485 4.939351 3.764800 2.453791 2.421013 25 C 4.155873 3.756635 2.486853 3.720107 1.399863 26 C 3.866642 6.243141 5.748592 10.258943 6.749642 27 C 4.882212 7.240932 6.555030 10.498497 7.364173 28 C 6.137884 8.534794 7.909066 11.834352 8.745693 29 C 6.585740 8.991422 8.551387 12.879869 9.539345 30 C 5.874191 8.214136 7.955371 12.694187 9.079974 31 C 4.527791 6.848314 6.598249 11.451440 7.747377 32 H 6.812178 8.021463 7.119151 8.896227 7.199077 33 H 5.697754 7.609067 7.193439 11.235024 8.049784 34 H 2.452976 4.195279 3.175514 7.072080 3.772358 35 H 2.120052 4.267313 4.329120 9.790052 5.699090 36 H 3.489708 1.079779 2.208781 6.611402 2.940069 37 H 4.822891 2.753566 2.729227 4.584741 2.161139 38 H 6.859516 5.077127 4.648612 2.675374 3.403673 39 H 6.179928 5.875688 4.633381 2.675760 3.403981 40 H 3.778663 4.023023 2.686510 4.593600 2.150938 41 H 4.904128 7.143525 6.283576 9.740588 6.905658 42 H 7.650929 10.059230 9.629229 13.898525 10.611245 43 H 6.517789 8.773209 8.654897 13.585935 9.854574 44 H 3.356330 5.095707 4.951268 9.787988 6.059512 45 H 2.579473 3.930889 3.509043 8.029992 4.423378 46 H 2.771817 4.805806 4.202433 8.590601 5.102917 47 H 2.697426 4.501044 4.416728 9.468543 5.611721 48 H 3.440355 5.716473 5.412514 10.249754 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789243 2.426713 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005938 9.042517 8.998184 7.904889 6.702704 27 C 8.679011 9.581289 9.337829 8.132033 7.056852 28 C 10.062209 10.964591 10.698348 9.472407 8.421639 29 C 10.818401 11.820470 11.681098 10.510620 9.378353 30 C 10.293844 11.396457 11.419675 10.343299 9.121408 31 C 8.937351 10.064399 10.147796 9.122054 7.867759 32 H 7.957363 8.390995 8.115205 7.366299 6.878006 33 H 9.046920 10.005288 10.067654 9.182926 8.135471 34 H 5.091760 5.978419 5.818376 4.709293 3.526892 35 H 6.793383 8.061472 8.385721 7.534693 6.162446 36 H 2.942636 4.261984 5.272406 5.281512 4.281312 37 H 1.084397 2.133400 3.385690 3.873405 3.401982 38 H 2.146847 1.083861 2.157584 3.408490 3.872999 39 H 3.873217 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872714 3.390748 2.142440 1.083569 41 H 8.239183 9.026533 8.651136 7.392597 6.419255 42 H 11.896403 12.887326 12.719949 11.529825 10.419485 43 H 11.021445 12.176230 12.282802 11.252764 9.998134 44 H 6.996841 8.149183 8.469529 7.717613 6.493451 45 H 5.341707 6.429154 6.724694 6.024317 4.851571 46 H 6.461651 7.448812 7.319203 6.159547 4.928058 47 H 6.817039 7.974627 8.117536 7.145067 5.828691 48 H 7.844143 8.946292 8.938143 7.824759 6.542671 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559814 5.492812 6.270282 7.037684 7.091133 33 H 3.049836 3.543605 3.918401 3.899882 3.445996 34 H 3.196770 3.609148 4.993488 5.876985 5.634935 35 H 2.758455 4.040158 4.998693 5.055750 4.099516 36 H 7.296791 8.316125 9.604955 10.031217 9.209452 37 H 8.304616 9.118399 10.487219 11.129035 10.480149 38 H 10.013842 10.597428 11.981611 12.807360 12.337627 39 H 8.131947 8.174655 9.461976 10.592991 10.567294 40 H 5.898282 6.137636 7.480690 8.486301 8.320374 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162205 1.083386 44 H 2.752663 3.992902 4.928459 4.987720 4.059041 45 H 3.461357 4.469139 5.690061 6.121647 5.430983 46 H 3.332391 3.678418 4.770645 5.476086 5.248252 47 H 4.010167 4.742998 5.666713 5.989909 5.425464 48 H 2.668744 3.205886 3.956657 4.270883 3.875541 31 32 33 34 35 31 C 0.000000 32 H 6.399884 0.000000 33 H 2.983886 4.162719 0.000000 34 H 4.434773 5.025332 4.939846 0.000000 35 H 2.823872 7.125630 4.717945 3.490891 0.000000 36 H 7.845976 8.835555 8.537886 5.235511 5.212386 37 H 9.101492 8.415137 9.218556 5.622241 6.806279 38 H 10.990930 9.137486 10.837016 6.999142 8.928240 39 H 9.422520 7.414150 9.463118 4.995924 8.072185 40 H 7.124739 6.525027 7.563277 2.752347 5.623862 41 H 3.367021 5.154750 4.126605 3.169566 4.522646 42 H 3.386795 7.796115 4.661880 6.930401 6.063034 43 H 2.135603 7.883688 3.961808 6.556505 4.572217 44 H 2.821671 5.161009 2.696184 3.633690 2.562634 45 H 4.113852 4.605385 3.796699 2.539869 3.070302 46 H 4.258919 7.389844 6.180188 2.647859 3.061403 47 H 4.432639 8.586483 6.758205 3.889019 2.512478 48 H 3.076703 7.833356 5.640769 3.742875 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726902 2.457378 0.000000 39 H 6.291873 4.957345 4.303481 0.000000 40 H 4.747495 4.298105 4.956558 2.472106 0.000000 41 H 8.219262 8.790077 10.064984 7.332730 5.455335 42 H 11.095142 12.212104 13.878723 11.571428 9.507729 43 H 9.719479 11.124054 13.085633 11.529152 9.238620 44 H 5.985800 7.000222 8.945378 8.242306 6.075911 45 H 4.836408 5.447399 7.241163 6.598867 4.561277 46 H 5.816663 6.899130 8.475748 6.380806 4.040723 47 H 5.393010 7.007436 8.908442 7.556088 5.157891 48 H 6.714289 8.125845 9.936788 8.085797 5.700251 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475716 5.984670 4.538834 0.000000 45 H 4.538504 7.176813 6.087540 1.771949 0.000000 46 H 3.518042 6.435957 6.082677 4.762079 4.411340 47 H 4.911882 6.909356 6.005881 4.906863 4.853026 48 H 3.563912 5.172112 4.573723 4.424105 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319096 0.0729732 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4761711254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4337148733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000016 -0.000002 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3672 3582. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2965 2756. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000123 0.000001929 0.000001079 2 9 0.000000486 0.000001853 0.000001190 3 9 -0.000001568 -0.000000546 -0.000000698 4 8 -0.000000470 -0.000000503 -0.000000006 5 7 0.000001650 -0.000000637 0.000000352 6 7 0.000001626 -0.000001066 -0.000000633 7 7 0.000002484 -0.000001360 -0.000000084 8 7 -0.000000373 0.000000376 0.000000121 9 7 -0.000000387 -0.000002959 -0.000002244 10 6 0.000001971 -0.000001713 -0.000000565 11 6 0.000001574 -0.000000760 -0.000000048 12 6 0.000001100 0.000000422 0.000000279 13 6 -0.000000001 0.000000520 0.000000078 14 6 -0.000000576 0.000001217 0.000000912 15 6 -0.000001787 0.000001412 0.000000473 16 6 -0.000000358 0.000001253 0.000000636 17 6 0.000000351 0.000001278 0.000000912 18 6 -0.000000098 0.000000486 0.000000356 19 6 0.000000623 -0.000002805 -0.000001031 20 6 0.000000053 -0.000000368 -0.000000262 21 6 0.000000498 -0.000000305 -0.000000162 22 6 0.000000181 -0.000000947 -0.000000557 23 6 -0.000000333 -0.000001597 -0.000001224 24 6 -0.000000653 -0.000001692 -0.000001661 25 6 -0.000000570 -0.000001058 -0.000000698 26 6 -0.000000550 0.000000850 0.000000230 27 6 -0.000000937 -0.000000073 -0.000000092 28 6 -0.000000952 0.000000064 -0.000000235 29 6 -0.000000984 0.000000828 0.000000201 30 6 -0.000000340 0.000001254 0.000000952 31 6 0.000000188 0.000001189 0.000000780 32 1 0.000002256 -0.000002416 -0.000001039 33 1 0.000001630 0.000000083 0.000000145 34 1 -0.000000277 -0.000000354 -0.000000447 35 1 -0.000000304 0.000001703 0.000001162 36 1 0.000000425 0.000001400 0.000001050 37 1 0.000000927 0.000000198 0.000000329 38 1 0.000000910 -0.000001082 -0.000000417 39 1 -0.000000999 -0.000002348 -0.000001634 40 1 -0.000000968 -0.000001008 -0.000000823 41 1 -0.000001068 -0.000000606 -0.000000593 42 1 -0.000001024 0.000000775 0.000000273 43 1 -0.000000097 0.000001871 0.000001151 44 1 0.000001250 0.000000918 0.000000866 45 1 0.000001279 0.000000227 0.000000451 46 1 -0.000001990 0.000000780 0.000000044 47 1 -0.000001999 0.000001887 0.000000719 48 1 -0.000001919 0.000001431 0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002959 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 0.000000518 RMS 0.000000119 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 DE= -2.44D-10 DEPred=-4.40D-11 R= 5.54D+00 Trust test= 5.54D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00069 0.00199 0.00272 0.00525 0.00692 Eigenvalues --- 0.00828 0.00971 0.01028 0.01344 0.01501 Eigenvalues --- 0.01621 0.01682 0.01763 0.01815 0.01851 Eigenvalues --- 0.01975 0.01992 0.02054 0.02153 0.02170 Eigenvalues --- 0.02184 0.02208 0.02301 0.02370 0.02440 Eigenvalues --- 0.02549 0.02588 0.02639 0.02732 0.02888 Eigenvalues --- 0.02991 0.03306 0.03995 0.04185 0.04622 Eigenvalues --- 0.04882 0.04958 0.05358 0.05477 0.05558 Eigenvalues --- 0.05688 0.05993 0.06690 0.06796 0.07127 Eigenvalues --- 0.07922 0.08420 0.08504 0.08871 0.10513 Eigenvalues --- 0.11229 0.12356 0.13620 0.13839 0.14088 Eigenvalues --- 0.14254 0.14447 0.14930 0.15123 0.15403 Eigenvalues --- 0.15490 0.15738 0.15870 0.16050 0.16242 Eigenvalues --- 0.16644 0.18137 0.18659 0.18859 0.20162 Eigenvalues --- 0.20602 0.20992 0.21229 0.21915 0.22198 Eigenvalues --- 0.22630 0.22736 0.22884 0.23704 0.23886 Eigenvalues --- 0.23978 0.24741 0.25114 0.25819 0.26646 Eigenvalues --- 0.28092 0.29167 0.29549 0.29740 0.30539 Eigenvalues --- 0.31641 0.32336 0.33262 0.33940 0.34154 Eigenvalues --- 0.34486 0.34529 0.34734 0.34896 0.35278 Eigenvalues --- 0.35321 0.35418 0.35517 0.35604 0.35714 Eigenvalues --- 0.35763 0.36018 0.36170 0.36262 0.36898 Eigenvalues --- 0.37070 0.37606 0.38122 0.39395 0.40913 Eigenvalues --- 0.41388 0.41629 0.42434 0.42894 0.44166 Eigenvalues --- 0.46196 0.46847 0.47264 0.47587 0.48311 Eigenvalues --- 0.48807 0.49147 0.49734 0.50452 0.51107 Eigenvalues --- 0.51656 0.52534 0.54216 0.55652 0.59803 Eigenvalues --- 0.61649 0.66832 1.24931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 201 200 199 198 197 RFO step: Lambda=-8.31704629D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.72991 0.29636 -0.02760 -0.00790 0.00924 Iteration 1 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26447 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84896 0.00000 0.00000 0.00000 0.00000 -0.84896 D7 -2.95000 0.00000 0.00000 0.00000 0.00000 -2.95000 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58259 0.00000 0.00000 -0.00001 -0.00001 -1.58260 D15 2.55897 0.00000 0.00000 0.00000 -0.00001 2.55896 D16 0.51527 0.00000 0.00000 0.00000 -0.00001 0.51526 D17 1.48601 0.00000 0.00000 -0.00001 -0.00001 1.48600 D18 -0.65562 0.00000 0.00000 0.00000 -0.00001 -0.65562 D19 -2.69932 0.00000 0.00000 0.00000 -0.00001 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00000 -0.00001 -0.00001 0.95271 D31 3.07485 0.00000 0.00000 -0.00001 -0.00001 3.07484 D32 -1.09202 0.00000 0.00000 -0.00001 -0.00001 -1.09203 D33 3.07681 0.00000 0.00000 -0.00001 -0.00001 3.07680 D34 -1.08424 0.00000 0.00000 -0.00001 -0.00001 -1.08426 D35 1.03207 0.00000 0.00000 -0.00001 -0.00001 1.03206 D36 -1.11122 0.00000 0.00000 -0.00001 -0.00001 -1.11124 D37 1.01091 0.00000 0.00000 -0.00001 -0.00001 1.01090 D38 3.12722 0.00000 0.00000 -0.00001 -0.00001 3.12721 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02372 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 -0.00001 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00706 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00001 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36970 0.00000 0.00000 0.00000 0.00000 2.36970 D64 -0.78749 0.00000 0.00000 0.00000 0.00000 -0.78749 D65 -1.76454 0.00000 0.00000 0.00000 0.00000 -1.76454 D66 1.36146 0.00000 0.00000 0.00000 0.00000 1.36145 D67 0.30968 0.00000 0.00000 0.00000 0.00000 0.30967 D68 -2.84751 0.00000 0.00000 0.00000 0.00000 -2.84752 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 -0.00001 -0.00001 -0.00002 2.83195 D74 -0.30741 0.00000 -0.00001 -0.00001 -0.00002 -0.30742 D75 -0.32081 0.00000 -0.00001 -0.00001 -0.00002 -0.32083 D76 2.82300 0.00000 -0.00001 -0.00001 -0.00002 2.82298 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.920176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992920 7.927675 6.677266 2 9 0 -2.006967 10.812358 2.835642 3 9 0 2.412106 9.469365 -0.000046 4 8 0 1.072973 8.393421 4.471284 5 7 0 1.117241 11.169735 5.084414 6 7 0 2.151825 10.906584 5.914632 7 7 0 2.699562 12.550962 4.462292 8 7 0 -0.511401 7.358188 6.486235 9 7 0 3.789839 4.281897 11.978546 10 6 0 3.071520 11.759402 5.503040 11 6 0 1.463963 12.145397 4.227284 12 6 0 -0.104886 10.396154 5.145335 13 6 0 -0.064485 9.169026 4.193465 14 6 0 -1.365214 8.319472 4.372186 15 6 0 -1.373809 7.104279 3.433546 16 6 0 -1.499408 7.859320 5.800380 17 6 0 -2.209278 7.235631 8.040546 18 6 0 -0.890960 7.007083 7.765334 19 6 0 2.997876 4.744239 11.268399 20 6 0 0.109675 6.428951 8.681391 21 6 0 -0.108395 6.398429 10.064219 22 6 0 0.832835 5.843588 10.916351 23 6 0 2.017521 5.316155 10.389598 24 6 0 2.251281 5.348900 9.010508 25 6 0 1.300588 5.902569 8.167322 26 6 0 0.062488 9.652373 2.751386 27 6 0 1.188016 9.325420 1.997181 28 6 0 1.313316 9.799629 0.701610 29 6 0 0.353021 10.600225 0.105825 30 6 0 -0.775523 10.932560 0.846864 31 6 0 -0.899215 10.457743 2.141300 32 1 0 4.042629 11.816737 5.974069 33 1 0 0.794421 12.524816 3.468874 34 1 0 0.904576 7.946442 5.320437 35 1 0 -2.219801 8.957081 4.135876 36 1 0 -2.757796 7.022005 8.945762 37 1 0 -1.011569 6.825544 10.485842 38 1 0 0.658252 5.825432 11.985905 39 1 0 3.169992 4.940404 8.605395 40 1 0 1.475398 5.924233 7.098167 41 1 0 1.961308 8.705379 2.430197 42 1 0 0.485537 10.953748 -0.909408 43 1 0 -1.558834 11.555840 0.432532 44 1 0 -0.946224 11.045171 4.900741 45 1 0 -0.210263 10.061462 6.177644 46 1 0 -0.494657 6.482328 3.614667 47 1 0 -2.270436 6.502952 3.599946 48 1 0 -1.365080 7.426700 2.389976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904240 0.000000 3 F 8.727979 5.419683 0.000000 4 O 4.649168 4.244127 4.789961 0.000000 5 N 5.471888 3.865925 5.515403 2.843555 0.000000 6 N 5.993656 5.175385 6.092353 3.092436 1.352358 7 N 7.660629 5.274481 5.430592 4.464416 2.190561 8 N 2.553183 5.243552 7.421308 2.764413 4.375554 9 N 9.348855 12.642886 13.126106 8.980255 10.105155 10 C 7.269001 5.814029 5.996920 4.048276 2.083785 11 C 6.607223 3.970015 5.092195 3.780176 1.344174 12 C 4.096455 3.020897 5.802511 2.419222 1.447666 13 C 4.035585 2.884001 4.879472 1.404478 2.488595 14 C 2.848917 2.997881 5.891249 2.441321 3.846279 15 C 3.717691 3.808966 5.631726 2.953901 5.045655 16 C 1.733257 4.215177 7.178936 2.944301 4.279990 17 C 1.718008 6.318617 9.539281 4.985307 5.939834 18 C 2.539609 6.326724 8.790575 4.077957 5.343021 19 C 8.191605 11.531778 12.233062 7.951261 9.114025 20 C 3.986074 7.607050 9.482228 4.744690 6.035600 21 C 4.704310 8.679843 10.820028 6.054465 7.004713 22 C 6.078623 9.902071 11.610688 6.935287 7.903178 23 C 6.760618 10.171872 11.195961 6.737074 7.951093 24 C 6.292515 9.279602 9.909298 5.591249 7.112129 25 C 4.975493 7.966979 8.981281 4.462830 6.105815 26 C 5.265230 2.373881 3.622785 2.358832 2.976225 27 C 6.429395 3.622419 2.346919 2.646326 3.596876 28 C 7.599759 4.074800 1.344892 4.030586 4.596151 29 C 7.843576 3.614754 2.351570 4.944243 5.068996 30 C 6.923855 2.342252 3.608209 4.795893 4.647111 31 C 5.599985 1.354613 4.065354 3.685075 3.637987 32 H 8.069588 6.888840 6.622599 4.774548 3.125379 33 H 6.765459 3.343841 4.897560 4.260380 2.133173 34 H 4.126962 4.781712 5.735807 0.974274 3.238913 35 H 2.848869 2.275512 6.230798 3.357466 4.114780 36 H 2.453893 7.229390 10.618142 6.047853 6.865099 37 H 4.432347 8.683954 11.343068 6.555796 7.251156 38 H 6.777325 10.756400 12.649794 7.952113 8.740871 39 H 7.114981 9.724752 9.753948 5.780285 7.444170 40 H 4.914957 7.361368 7.989368 3.627581 5.630166 41 H 6.571667 4.511203 2.587078 2.247775 3.718921 42 H 8.877748 4.500886 2.596536 5.987671 6.030887 43 H 7.363212 2.555099 4.506536 5.765312 5.380563 44 H 4.130834 2.333241 6.146484 3.360561 2.075366 45 H 3.542012 3.867940 6.737303 2.709376 2.045896 46 H 4.208309 4.652217 5.517047 2.616015 5.170122 47 H 3.467235 4.384581 6.609519 3.938463 5.954735 48 H 4.613209 3.474668 4.914450 3.348208 5.237579 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473323 6.432070 0.000000 9 N 9.129109 11.227654 7.624284 0.000000 10 C 1.320055 1.359439 5.759747 9.917724 0.000000 11 C 2.203396 1.321520 5.649982 11.283900 2.088249 12 C 2.438258 3.602037 3.345520 9.962218 3.475047 13 C 3.300539 4.376038 2.955615 9.967313 4.273121 14 C 4.630536 5.868222 2.474322 10.036598 5.726828 15 C 5.748339 6.878736 3.182315 10.375265 6.761207 16 C 4.757140 6.436872 1.302954 8.885035 6.016015 17 C 6.083965 8.071762 2.305144 7.760270 7.402045 18 C 5.281075 7.384885 1.379649 6.862047 6.588153 19 C 8.206895 10.361322 6.482040 1.159860 9.080601 20 C 5.645754 7.873203 2.463316 5.387456 6.876638 21 C 6.530784 8.781792 3.726328 4.831209 7.723746 22 C 7.238153 9.493598 4.871027 3.508705 8.325414 23 C 7.162141 9.377663 5.079526 2.595296 8.155048 24 C 6.362562 8.529767 4.247540 3.509261 7.353208 25 C 5.553322 7.738572 2.868481 4.832016 6.673612 26 C 3.993057 4.275883 4.420604 11.308212 4.589711 27 C 4.333062 4.331935 5.187449 11.481910 4.665073 28 C 5.394816 4.861505 6.538510 12.796398 5.475921 29 C 6.088660 5.318874 7.208860 13.881444 6.153361 30 C 5.852548 5.269418 6.681946 13.747298 6.096178 31 C 4.873227 4.766525 5.351271 12.525962 5.363054 32 H 2.099298 2.151369 6.393760 9.638022 1.080837 33 H 3.231555 2.148749 6.124025 12.220178 3.147835 34 H 3.266672 5.015974 1.926167 8.129209 4.389494 35 H 5.106432 6.101037 3.316516 10.930718 6.141679 36 H 6.955723 8.969594 3.347922 7.718646 8.262941 37 H 6.896225 9.101432 4.065801 5.634876 8.114364 38 H 8.056627 10.295846 5.827847 3.491331 9.113913 39 H 6.623608 8.677972 4.887655 3.492276 7.492199 40 H 5.165475 7.236017 2.525481 5.645531 6.256296 41 H 4.125880 4.411682 4.937678 10.680904 4.472359 42 H 7.024689 6.025625 8.283567 14.883930 6.961025 43 H 6.651612 5.946693 7.440747 14.657046 6.869618 44 H 3.262682 3.968803 4.036918 10.875086 4.124943 45 H 2.522473 4.196084 2.737445 9.113433 3.756087 46 H 5.645153 6.910124 3.002219 9.651595 6.643123 47 H 6.656286 7.875464 3.486588 10.576434 7.732304 48 H 6.074653 6.861039 4.184830 11.331534 6.938796 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346055 1.553554 0.000000 14 C 4.760562 2.549273 1.563835 0.000000 15 C 5.839164 3.921329 2.560270 1.535517 0.000000 16 C 5.443037 2.968046 2.521211 1.506481 2.487522 17 C 7.220766 4.774894 4.810216 3.917145 4.683985 18 C 6.668263 4.355239 4.256207 3.668887 4.359699 19 C 10.329924 8.891748 8.888840 8.909354 9.277194 20 C 7.372307 5.318686 5.261161 4.931391 5.495149 21 C 8.340849 6.338552 6.491832 6.137527 6.787144 22 C 9.211663 7.410115 7.553867 7.333997 7.902594 23 C 9.215155 7.603505 7.587583 7.528084 7.942616 24 C 8.348142 6.779812 6.569629 6.589185 6.879326 25 C 7.384002 5.594646 5.322096 5.229816 5.568226 26 C 3.218319 2.512413 1.526218 2.538101 3.003510 27 C 3.605798 3.567764 2.533157 3.629265 3.682331 28 C 4.237417 4.702534 3.806448 4.778966 4.684978 29 C 4.539623 5.064384 4.351028 5.133810 5.126139 30 C 4.232436 4.383417 3.849074 4.427625 4.658820 31 C 3.575489 3.107890 2.562996 3.125094 3.625032 32 H 3.131899 4.461697 5.200896 6.636390 7.615728 33 H 1.080477 2.854904 3.538937 4.812995 5.838209 34 H 4.374829 2.655328 1.924541 2.488028 3.075814 35 H 4.872765 2.750055 2.166477 1.092111 2.154494 36 H 8.144718 5.732892 5.869237 4.953817 5.683899 37 H 8.578965 6.487861 6.781068 6.303466 7.067092 38 H 10.039289 8.262401 8.510234 8.263375 8.882993 39 H 8.601762 7.243069 6.914348 7.064436 7.216406 40 H 6.851640 5.129222 4.619221 4.608385 4.789564 41 H 3.912876 3.807867 2.725422 3.871175 3.833176 42 H 5.363110 6.108963 5.433882 6.185461 6.094000 43 H 4.887230 5.066493 4.698359 5.102200 5.371845 44 H 2.733687 1.090367 2.190348 2.807911 4.226833 45 H 3.309036 1.090314 2.180518 2.761905 4.198671 46 H 6.023441 4.220533 2.781798 2.169517 1.092033 47 H 6.795327 4.715384 3.510902 2.171526 1.092348 48 H 5.800456 4.242375 2.824857 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734890 6.613661 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716932 3.034777 2.503546 3.719584 1.400250 22 C 5.972914 4.411631 3.775461 2.453549 2.420880 23 C 6.316439 5.202716 4.266763 1.435436 2.792161 24 C 5.538484 4.939348 3.764799 2.453791 2.421013 25 C 4.155872 3.756632 2.486852 3.720107 1.399863 26 C 3.866643 6.243139 5.748591 10.258937 6.749640 27 C 4.882215 7.240932 6.555030 10.498490 7.364171 28 C 6.137888 8.534795 7.909066 11.834345 8.745691 29 C 6.585742 8.991422 8.551387 12.879863 9.539343 30 C 5.874192 8.214134 7.955370 12.694182 9.079971 31 C 4.527792 6.848312 6.598248 11.451436 7.747374 32 H 6.812158 8.021421 7.119109 8.896160 7.199025 33 H 5.697756 7.609065 7.193431 11.234997 8.049769 34 H 2.452973 4.195275 3.175510 7.072076 3.772354 35 H 2.120051 4.267312 4.329119 9.790050 5.699088 36 H 3.489708 1.079779 2.208780 6.611400 2.940067 37 H 4.822887 2.753571 2.729225 4.584743 2.161139 38 H 6.859514 5.077130 4.648611 2.675375 3.403673 39 H 6.179926 5.875684 4.633379 2.675760 3.403981 40 H 3.778661 4.023018 2.686508 4.593600 2.150938 41 H 4.904132 7.143526 6.283576 9.740581 6.905657 42 H 7.650931 10.059230 9.629229 13.898519 10.611243 43 H 6.517789 8.773207 8.654896 13.585931 9.854572 44 H 3.356339 5.095712 4.951272 9.787989 6.059515 45 H 2.579467 3.930876 3.509036 8.029994 4.423375 46 H 2.771818 4.805809 4.202435 8.590597 5.102917 47 H 2.697429 4.501054 4.416735 9.468545 5.611727 48 H 3.440357 5.716478 5.412516 10.249750 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789245 2.426714 1.399145 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005928 9.042507 8.998179 7.904891 6.702707 27 C 8.679001 9.581279 9.337823 8.132035 7.056856 28 C 10.062200 10.964581 10.698343 9.472409 8.421644 29 C 10.818392 11.820460 11.681093 10.510622 9.378357 30 C 10.293835 11.396448 11.419670 10.343301 9.121412 31 C 8.937342 10.064390 10.147792 9.122057 7.867762 32 H 7.957286 8.390914 8.115142 7.366262 6.877975 33 H 9.046893 10.005258 10.067630 9.182914 8.135464 34 H 5.091750 5.978410 5.818371 4.709295 3.526896 35 H 6.793378 8.061468 8.385718 7.534692 6.162446 36 H 2.942639 4.261985 5.272403 5.281507 4.281306 37 H 1.084397 2.133401 3.385691 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408492 3.873000 39 H 3.873219 3.408601 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239174 9.026523 8.651131 7.392600 6.419260 42 H 11.896394 12.887317 12.719944 11.529827 10.419489 43 H 11.021436 12.176221 12.282798 11.252766 9.998137 44 H 6.996833 8.149177 8.469531 7.717624 6.493464 45 H 5.341690 6.429142 6.724694 6.024331 4.851585 46 H 6.461653 7.448813 7.319200 6.159540 4.928052 47 H 6.817050 7.974636 8.117538 7.145063 5.828687 48 H 7.844144 8.946292 8.938139 7.824753 6.542666 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443020 2.785968 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559828 5.492824 6.270303 7.037712 7.091164 33 H 3.049827 3.543576 3.918372 3.899869 3.446004 34 H 3.196770 3.609148 4.993489 5.876985 5.634935 35 H 2.758458 4.040162 4.998698 5.055754 4.099519 36 H 7.296789 8.316125 9.604956 10.031217 9.209451 37 H 8.304600 9.118384 10.487205 11.129020 10.480134 38 H 10.013829 10.597414 11.981597 12.807346 12.337614 39 H 8.131953 8.174662 9.461983 10.592997 10.567300 40 H 5.898292 6.137647 7.480701 8.486310 8.320382 41 H 2.146037 1.081634 2.145993 3.402900 3.867496 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752657 3.992893 4.928448 4.987708 4.059032 45 H 3.461357 4.469140 5.690061 6.121645 5.430980 46 H 3.332394 3.678426 4.770655 5.476093 5.248255 47 H 4.010167 4.743002 5.666719 5.989912 5.425463 48 H 2.668743 3.205889 3.956662 4.270887 3.875542 31 32 33 34 35 31 C 0.000000 32 H 6.399907 0.000000 33 H 2.983898 4.162719 0.000000 34 H 4.434773 5.025316 4.939831 0.000000 35 H 2.823874 7.125631 4.717961 3.490890 0.000000 36 H 7.845974 8.835508 8.537885 5.235507 5.212385 37 H 9.101477 8.415048 9.218522 5.622227 6.806273 38 H 10.990917 9.137391 10.836979 6.999130 8.928235 39 H 9.422527 7.414131 9.463112 4.995931 8.072185 40 H 7.124747 6.525019 7.563278 2.752360 5.623862 41 H 3.367021 5.154753 4.126569 3.169568 4.522651 42 H 3.386795 7.796147 4.661868 6.930401 6.063038 43 H 2.135603 7.883723 3.961830 6.556505 4.572218 44 H 2.821666 5.161008 2.696190 3.633694 2.562643 45 H 4.113850 4.605380 3.796701 2.539878 3.070296 46 H 4.258920 7.389836 6.180181 2.647855 3.061402 47 H 4.432636 8.586476 6.758208 3.889017 2.512476 48 H 3.076701 7.833356 5.640767 3.742870 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726906 2.457379 0.000000 39 H 6.291867 4.957347 4.303483 0.000000 40 H 4.747487 4.298105 4.956559 2.472106 0.000000 41 H 8.219263 8.790063 10.064970 7.332737 5.455348 42 H 11.095142 12.212090 13.878709 11.571434 9.507739 43 H 9.719478 11.124039 13.085621 11.529158 9.238627 44 H 5.985804 7.000206 8.945366 8.242323 6.075931 45 H 4.836393 5.447369 7.241144 6.598889 4.561302 46 H 5.816668 6.899134 8.475751 6.380796 4.040712 47 H 5.393021 7.007452 8.908454 7.556079 5.157880 48 H 6.714295 8.125848 9.936790 8.085789 5.700243 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518486 0.000000 44 H 4.475708 5.984658 4.538829 0.000000 45 H 4.538507 7.176811 6.087538 1.771949 0.000000 46 H 3.518052 6.435964 6.082679 4.762084 4.411341 47 H 4.911889 6.909360 6.005878 4.906869 4.853023 48 H 3.563916 5.172117 4.573721 4.424106 4.756259 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319095 0.0729734 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4768438442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343875926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000020 0.000004 -0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3636. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2594 2520. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3636. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3671 3581. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 0.000002154 0.000001197 2 9 0.000000574 0.000001857 0.000001277 3 9 -0.000001375 -0.000000576 -0.000000816 4 8 -0.000000364 -0.000000517 -0.000000080 5 7 0.000001989 0.000000297 -0.000000155 6 7 0.000001627 -0.000001415 -0.000000702 7 7 0.000002260 -0.000001261 -0.000000318 8 7 -0.000000615 0.000000403 0.000000404 9 7 -0.000000278 -0.000003029 -0.000002199 10 6 0.000002147 -0.000001690 -0.000000402 11 6 0.000001098 -0.000001090 0.000000179 12 6 0.000000773 -0.000000066 0.000000263 13 6 -0.000000094 0.000000963 -0.000000196 14 6 -0.000000448 0.000001302 0.000000704 15 6 -0.000001891 0.000001342 0.000000463 16 6 -0.000000610 0.000001015 0.000000345 17 6 0.000000050 0.000001120 0.000001151 18 6 0.000000036 0.000000550 -0.000000201 19 6 -0.000000092 -0.000002527 -0.000001398 20 6 0.000000124 -0.000000299 -0.000000224 21 6 0.000000524 -0.000000602 -0.000000129 22 6 0.000000605 -0.000001222 -0.000000724 23 6 -0.000000111 -0.000001709 -0.000000935 24 6 -0.000000678 -0.000001481 -0.000001199 25 6 -0.000000448 -0.000000848 -0.000000715 26 6 -0.000000797 0.000000754 0.000000418 27 6 -0.000000757 -0.000000061 -0.000000319 28 6 -0.000001231 -0.000000034 0.000000076 29 6 -0.000000988 0.000000792 0.000000056 30 6 -0.000000115 0.000001284 0.000000671 31 6 0.000000050 0.000001096 0.000001118 32 1 0.000002488 -0.000002393 -0.000001008 33 1 0.000001865 0.000000088 0.000000478 34 1 -0.000000206 -0.000000361 -0.000000278 35 1 -0.000000296 0.000001887 0.000001130 36 1 0.000000371 0.000001397 0.000000945 37 1 0.000000954 0.000000067 0.000000334 38 1 0.000000908 -0.000001228 -0.000000522 39 1 -0.000001005 -0.000002199 -0.000001585 40 1 -0.000000999 -0.000001026 -0.000000734 41 1 -0.000001145 -0.000000601 -0.000000562 42 1 -0.000001034 0.000000795 0.000000319 43 1 -0.000000092 0.000001959 0.000001218 44 1 0.000001284 0.000000940 0.000000823 45 1 0.000001299 0.000000146 0.000000519 46 1 -0.000001948 0.000000782 0.000000051 47 1 -0.000002043 0.000001829 0.000000728 48 1 -0.000001924 0.000001411 0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003029 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 0.000000533 RMS 0.000000159 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 DE= 4.91D-11 DEPred=-1.92D-11 R=-2.56D+00 Trust test=-2.56D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00083 0.00285 0.00524 0.00602 Eigenvalues --- 0.00652 0.00762 0.00996 0.01123 0.01368 Eigenvalues --- 0.01457 0.01524 0.01692 0.01759 0.01766 Eigenvalues --- 0.01816 0.01951 0.01979 0.02100 0.02118 Eigenvalues --- 0.02205 0.02213 0.02235 0.02282 0.02300 Eigenvalues --- 0.02327 0.02448 0.02554 0.02654 0.02797 Eigenvalues --- 0.02857 0.03069 0.03374 0.03970 0.04374 Eigenvalues --- 0.04779 0.05017 0.05142 0.05231 0.05449 Eigenvalues --- 0.05534 0.05686 0.05949 0.06245 0.06889 Eigenvalues --- 0.07638 0.08406 0.08421 0.08775 0.10445 Eigenvalues --- 0.11175 0.11629 0.12423 0.13034 0.13412 Eigenvalues --- 0.13544 0.14232 0.14281 0.15114 0.15339 Eigenvalues --- 0.15419 0.15597 0.15843 0.15855 0.16033 Eigenvalues --- 0.16316 0.17324 0.18222 0.18916 0.18990 Eigenvalues --- 0.19483 0.20035 0.20836 0.21452 0.21705 Eigenvalues --- 0.22093 0.22430 0.22773 0.23223 0.23284 Eigenvalues --- 0.24036 0.24303 0.24791 0.24842 0.26283 Eigenvalues --- 0.27053 0.27976 0.28771 0.29173 0.29420 Eigenvalues --- 0.30077 0.32038 0.32613 0.33204 0.33919 Eigenvalues --- 0.34152 0.34257 0.34344 0.34502 0.34603 Eigenvalues --- 0.34722 0.35299 0.35404 0.35474 0.35600 Eigenvalues --- 0.35644 0.35781 0.35885 0.36066 0.36133 Eigenvalues --- 0.36667 0.36983 0.37201 0.38321 0.40415 Eigenvalues --- 0.40703 0.41930 0.42767 0.43361 0.43817 Eigenvalues --- 0.45094 0.45410 0.46429 0.46816 0.47205 Eigenvalues --- 0.48098 0.48435 0.48940 0.49458 0.50071 Eigenvalues --- 0.50658 0.51121 0.52254 0.54256 0.59063 Eigenvalues --- 0.59729 0.65286 1.23403 Eigenvalue 1 is 4.52D-06 Eigenvector: D66 D68 D64 D7 D18 1 0.30749 0.30608 0.30145 -0.21516 0.21297 D76 D19 D74 D65 D17 1 -0.21102 0.20418 -0.18800 0.18571 0.18521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 202 201 200 199 198 RFO step: Lambda=-1.54000320D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.31508 0.50178 0.12410 0.05152 0.00753 Iteration 1 RMS(Cart)= 0.00001987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 -0.00001 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00001 0.00001 1.26448 D6 -0.84896 0.00000 0.00000 0.00001 0.00001 -0.84895 D7 -2.95000 0.00000 0.00000 0.00001 0.00001 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58260 0.00000 0.00000 0.00000 0.00000 -1.58260 D15 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 D16 0.51526 0.00000 0.00000 0.00000 0.00000 0.51526 D17 1.48600 0.00000 0.00000 0.00000 0.00000 1.48600 D18 -0.65562 0.00000 0.00000 0.00000 0.00000 -0.65562 D19 -2.69932 0.00000 0.00000 0.00000 0.00000 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00001 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95271 0.00000 0.00001 0.00000 0.00001 0.95272 D31 3.07484 0.00000 0.00001 0.00000 0.00001 3.07485 D32 -1.09203 0.00000 0.00001 0.00000 0.00001 -1.09203 D33 3.07680 0.00000 0.00001 0.00000 0.00001 3.07681 D34 -1.08426 0.00000 0.00001 0.00000 0.00001 -1.08424 D35 1.03206 0.00000 0.00001 0.00000 0.00001 1.03206 D36 -1.11124 0.00000 0.00001 0.00000 0.00001 -1.11123 D37 1.01090 0.00000 0.00001 0.00000 0.00001 1.01091 D38 3.12721 0.00000 0.00001 0.00000 0.00001 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04002 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02372 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06455 D48 -0.02879 0.00000 0.00001 0.00001 0.00001 -0.02878 D49 -3.13850 0.00000 0.00000 0.00000 0.00001 -3.13849 D50 2.04345 0.00000 0.00001 0.00001 0.00001 2.04346 D51 -1.06626 0.00000 0.00000 0.00000 0.00001 -1.06625 D52 -2.13104 0.00000 0.00001 0.00001 0.00001 -2.13103 D53 1.04244 0.00000 0.00000 0.00000 0.00001 1.04244 D54 1.00706 0.00000 0.00000 0.00000 -0.00001 1.00705 D55 3.10352 0.00000 0.00000 -0.00001 -0.00001 3.10352 D56 -1.08916 0.00000 0.00000 -0.00001 -0.00001 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 -0.00001 -1.13154 D58 0.96493 0.00000 0.00000 -0.00001 -0.00001 0.96493 D59 3.05544 0.00000 0.00000 0.00000 -0.00001 3.05543 D60 3.08502 0.00000 0.00000 0.00000 -0.00001 3.08502 D61 -1.10170 0.00000 0.00000 -0.00001 -0.00001 -1.10170 D62 0.98881 0.00000 0.00000 -0.00001 -0.00001 0.98880 D63 2.36970 0.00000 0.00001 -0.00001 0.00000 2.36970 D64 -0.78749 0.00000 0.00000 -0.00002 -0.00001 -0.78750 D65 -1.76454 0.00000 0.00001 -0.00001 0.00000 -1.76455 D66 1.36145 0.00000 0.00000 -0.00002 -0.00001 1.36144 D67 0.30967 0.00000 0.00001 -0.00001 0.00000 0.30967 D68 -2.84752 0.00000 0.00000 -0.00002 -0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 -0.00001 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 -0.00001 -0.02644 D73 2.83195 0.00000 0.00001 0.00001 0.00001 2.83197 D74 -0.30742 0.00000 0.00001 0.00001 0.00002 -0.30740 D75 -0.32083 0.00000 0.00001 0.00001 0.00002 -0.32081 D76 2.82298 0.00000 0.00001 0.00001 0.00002 2.82300 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 -0.00001 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00001 3.10873 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.062028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992914 7.927696 6.677275 2 9 0 -2.006952 10.812374 2.835647 3 9 0 2.412097 9.469324 -0.000053 4 8 0 1.072980 8.393432 4.471295 5 7 0 1.117241 11.169756 5.084408 6 7 0 2.151831 10.906614 5.914620 7 7 0 2.699545 12.550995 4.462277 8 7 0 -0.511401 7.358189 6.486239 9 7 0 3.789831 4.281871 11.978543 10 6 0 3.071516 11.759440 5.503024 11 6 0 1.463949 12.145418 4.227275 12 6 0 -0.104881 10.396165 5.145337 13 6 0 -0.064478 9.169036 4.193471 14 6 0 -1.365209 8.319483 4.372193 15 6 0 -1.373805 7.104288 3.433556 16 6 0 -1.499405 7.859333 5.800387 17 6 0 -2.209277 7.235636 8.040551 18 6 0 -0.890961 7.007081 7.765336 19 6 0 2.997868 4.744215 11.268397 20 6 0 0.109672 6.428941 8.681391 21 6 0 -0.108405 6.398399 10.064217 22 6 0 0.832823 5.843555 10.916348 23 6 0 2.017516 5.316137 10.389596 24 6 0 2.251284 5.348902 9.010508 25 6 0 1.300593 5.902575 8.167323 26 6 0 0.062495 9.652374 2.751389 27 6 0 1.188016 9.325405 1.997182 28 6 0 1.313313 9.799601 0.701607 29 6 0 0.353020 10.600198 0.105818 30 6 0 -0.775517 10.932548 0.846860 31 6 0 -0.899205 10.457745 2.141302 32 1 0 4.042628 11.816785 5.974048 33 1 0 0.794401 12.524832 3.468868 34 1 0 0.904582 7.946449 5.320446 35 1 0 -2.219795 8.957093 4.135882 36 1 0 -2.757797 7.022009 8.945764 37 1 0 -1.011584 6.825503 10.485841 38 1 0 0.658233 5.825384 11.985902 39 1 0 3.170002 4.940419 8.605397 40 1 0 1.475409 5.924254 7.098169 41 1 0 1.961304 8.705361 2.430200 42 1 0 0.485533 10.953710 -0.909419 43 1 0 -1.558826 11.555830 0.432527 44 1 0 -0.946225 11.045176 4.900748 45 1 0 -0.210249 10.061474 6.177647 46 1 0 -0.494650 6.482341 3.614673 47 1 0 -2.270429 6.502957 3.599962 48 1 0 -1.365084 7.426706 2.389985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904243 0.000000 3 F 8.727970 5.419683 0.000000 4 O 4.649167 4.244126 4.789961 0.000000 5 N 5.471887 3.865906 5.515420 2.843561 0.000000 6 N 5.993663 5.175368 6.092363 3.092440 1.352358 7 N 7.660627 5.274452 5.430627 4.464429 2.190561 8 N 2.553183 5.243557 7.421301 2.764415 4.375574 9 N 9.348856 12.642892 13.126103 8.980255 10.105187 10 C 7.269006 5.814007 5.996943 4.048286 2.083785 11 C 6.607216 3.969986 5.092226 3.780185 1.344173 12 C 4.096451 3.020890 5.802521 2.419221 1.447666 13 C 4.035584 2.883999 4.879471 1.404478 2.488596 14 C 2.848916 2.997885 5.891240 2.441323 3.846279 15 C 3.717691 3.808972 5.631706 2.953905 5.045657 16 C 1.733256 4.215180 7.178929 2.944302 4.279995 17 C 1.718009 6.318624 9.539274 4.985307 5.939848 18 C 2.539609 6.326731 8.790568 4.077957 5.343043 19 C 8.191607 11.531785 12.233059 7.951262 9.114058 20 C 3.986074 7.607056 9.482223 4.744691 6.035628 21 C 4.704308 8.679855 10.820029 6.054470 7.004752 22 C 6.078622 9.902082 11.610690 6.935291 7.903217 23 C 6.760619 10.171878 11.195957 6.737075 7.951124 24 C 6.292517 9.279602 9.909285 5.591244 7.112148 25 C 4.975496 7.966979 8.981268 4.462824 6.105831 26 C 5.265227 2.373881 3.622785 2.358833 2.976225 27 C 6.429389 3.622419 2.346920 2.646326 3.596888 28 C 7.599752 4.074800 1.344893 4.030586 4.596163 29 C 7.843570 3.614754 2.351570 4.944244 5.069002 30 C 6.923852 2.342252 3.608209 4.795892 4.647108 31 C 5.599984 1.354614 4.065354 3.685075 3.637978 32 H 8.069597 6.888818 6.622620 4.774560 3.125379 33 H 6.765448 3.343809 4.897600 4.260391 2.133173 34 H 4.126961 4.781713 5.735805 0.974274 3.238926 35 H 2.848868 2.275518 6.230791 3.357467 4.114776 36 H 2.453893 7.229397 10.618135 6.047854 6.865114 37 H 4.432344 8.683972 11.343075 6.555805 7.251201 38 H 6.777323 10.756414 12.649800 7.952119 8.740916 39 H 7.114985 9.724748 9.753930 5.780276 7.444181 40 H 4.914961 7.361362 7.989347 3.627569 5.630170 41 H 6.571658 4.511202 2.587079 2.247774 3.718939 42 H 8.877741 4.500886 2.596536 5.987671 6.030895 43 H 7.363209 2.555098 4.506536 5.765311 5.380556 44 H 4.130819 2.333234 6.146502 3.360561 2.075366 45 H 3.542014 3.867940 6.737308 2.709369 2.045896 46 H 4.208314 4.652217 5.517018 2.616015 5.170123 47 H 3.467235 4.384594 6.609500 3.938464 5.954737 48 H 4.613207 3.474674 4.914434 3.348219 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473351 6.432094 0.000000 9 N 9.129153 11.227707 7.624286 0.000000 10 C 1.320055 1.359440 5.759776 9.917781 0.000000 11 C 2.203395 1.321520 5.649999 11.283938 2.088249 12 C 2.438258 3.602037 3.345531 9.962233 3.475048 13 C 3.300539 4.376041 2.955620 9.967318 4.273124 14 C 4.630539 5.868223 2.474321 10.036598 5.726833 15 C 5.748345 6.878740 3.182308 10.375258 6.761215 16 C 4.757151 6.436879 1.302955 8.885036 6.016027 17 C 6.083988 8.071779 2.305144 7.760271 7.402068 18 C 5.281106 7.384911 1.379649 6.862048 6.588186 19 C 8.206940 10.361375 6.482041 1.159860 9.080657 20 C 5.645794 7.873240 2.463316 5.387457 6.876682 21 C 6.530837 8.781843 3.726329 4.831209 7.723804 22 C 7.238207 9.493653 4.871029 3.508705 8.325475 23 C 7.162184 9.377710 5.079526 2.595296 8.155100 24 C 6.362591 8.529800 4.247540 3.509261 7.353246 25 C 5.553349 7.738600 2.868480 4.832017 6.673645 26 C 3.993053 4.275883 4.420604 11.308214 4.589709 27 C 4.333068 4.331957 5.187446 11.481910 4.665086 28 C 5.394821 4.861528 6.538505 12.796397 5.475934 29 C 6.088660 5.318883 7.208857 13.881445 6.153364 30 C 5.852540 5.269409 6.681946 13.747301 6.096169 31 C 4.873216 4.766511 5.351273 12.525965 5.363041 32 H 2.099299 2.151369 6.393794 9.638091 1.080838 33 H 3.231555 2.148748 6.124038 12.220212 3.147835 34 H 3.266687 5.015994 1.926170 8.129210 4.389515 35 H 5.106432 6.101030 3.316517 10.930720 6.141677 36 H 6.955749 8.969612 3.347921 7.718649 8.262966 37 H 6.896284 9.101487 4.065803 5.634875 8.114426 38 H 8.056686 10.295909 5.827849 3.491331 9.113982 39 H 6.623627 8.677998 4.887654 3.492276 7.492227 40 H 5.165486 7.236031 2.525478 5.645531 6.256313 41 H 4.125893 4.411716 4.937672 10.680901 4.472384 42 H 7.024690 6.025636 8.283563 14.883931 6.961030 43 H 6.651601 5.946676 7.440748 14.657050 6.869604 44 H 3.262681 3.968802 4.036921 10.875096 4.124943 45 H 2.522472 4.196083 2.737457 9.113443 3.756086 46 H 5.645158 6.910129 3.002213 9.651589 6.643131 47 H 6.656291 7.875468 3.486573 10.576417 7.732311 48 H 6.074660 6.861045 4.184826 11.331530 6.938805 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346055 1.553553 0.000000 14 C 4.760558 2.549272 1.563836 0.000000 15 C 5.839163 3.921329 2.560272 1.535517 0.000000 16 C 5.443038 2.968047 2.521213 1.506481 2.487521 17 C 7.220776 4.774901 4.810220 3.917144 4.683980 18 C 6.668281 4.355250 4.256211 3.668886 4.359691 19 C 10.329962 8.891763 8.888846 8.909355 9.277188 20 C 7.372335 5.318700 5.261166 4.931390 5.495141 21 C 8.340888 6.338574 6.491842 6.137528 6.787134 22 C 9.211705 7.410136 7.553876 7.333998 7.902584 23 C 9.215189 7.603519 7.587588 7.528084 7.942609 24 C 8.348163 6.779817 6.569628 6.589183 6.879320 25 C 7.384020 5.594650 5.322094 5.229814 5.568220 26 C 3.218320 2.512414 1.526217 2.538098 3.003506 27 C 3.605819 3.567771 2.533156 3.629259 3.682317 28 C 4.237439 4.702542 3.806447 4.778957 4.684961 29 C 4.539634 5.064391 4.351027 5.133802 5.126124 30 C 4.232431 4.383420 3.849073 4.427620 4.658811 31 C 3.575475 3.107889 2.562994 3.125092 3.625030 32 H 3.131900 4.461698 5.200899 6.636397 7.615739 33 H 1.080477 2.854905 3.538939 4.812990 5.838207 34 H 4.374843 2.655331 1.924543 2.488029 3.075815 35 H 4.872754 2.750052 2.166478 1.092111 2.154495 36 H 8.144729 5.732900 5.869240 4.953816 5.683894 37 H 8.579010 6.487890 6.781082 6.303469 7.067083 38 H 10.039337 8.262427 8.510246 8.263377 8.882984 39 H 8.601777 7.243068 6.914343 7.064433 7.216402 40 H 6.851646 5.129216 4.619213 4.608381 4.789561 41 H 3.912906 3.807875 2.725420 3.871167 3.833160 42 H 5.363123 6.108971 5.433881 6.185453 6.093982 43 H 4.887217 5.066494 4.698358 5.102196 5.371837 44 H 2.733686 1.090367 2.190348 2.807904 4.226829 45 H 3.309035 1.090314 2.180516 2.761907 4.198672 46 H 6.023440 4.220530 2.781795 2.169516 1.092033 47 H 6.795326 4.715384 3.510904 2.171527 1.092348 48 H 5.800457 4.242377 2.824863 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613662 5.702192 0.000000 20 C 3.596572 2.537510 1.474676 4.227597 0.000000 21 C 4.716933 3.034774 2.503546 3.719584 1.400250 22 C 5.972914 4.411629 3.775461 2.453550 2.420880 23 C 6.316440 5.202717 4.266763 1.435436 2.792161 24 C 5.538484 4.939351 3.764799 2.453793 2.421013 25 C 4.155872 3.756635 2.486852 3.720108 1.399863 26 C 3.866641 6.243140 5.748592 10.258940 6.749642 27 C 4.882209 7.240928 6.555026 10.498490 7.364168 28 C 6.137881 8.534791 7.909062 11.834345 8.745688 29 C 6.585737 8.991419 8.551385 12.879865 9.539342 30 C 5.874189 8.214135 7.955371 12.694185 9.079973 31 C 4.527791 6.848314 6.598250 11.451440 7.747378 32 H 6.812174 8.021450 7.119147 8.896229 7.199077 33 H 5.697754 7.609070 7.193445 11.235031 8.049791 34 H 2.452974 4.195276 3.175511 7.072077 3.772355 35 H 2.120051 4.267313 4.329120 9.790052 5.699089 36 H 3.489708 1.079779 2.208781 6.611403 2.940069 37 H 4.822889 2.753565 2.729226 4.584742 2.161139 38 H 6.859515 5.077127 4.648612 2.675374 3.403673 39 H 6.179927 5.875688 4.633380 2.675761 3.403981 40 H 3.778662 4.023023 2.686509 4.593601 2.150938 41 H 4.904124 7.143520 6.283570 9.740579 6.905651 42 H 7.650925 10.059226 9.629226 13.898520 10.611241 43 H 6.517787 8.773209 8.654897 13.585935 9.854574 44 H 3.356331 5.095710 4.951276 9.788000 6.059523 45 H 2.579471 3.930888 3.509051 8.030005 4.423390 46 H 2.771820 4.805808 4.202430 8.590591 5.102910 47 H 2.697425 4.501043 4.416719 9.468528 5.611709 48 H 3.440356 5.716473 5.412511 10.249747 6.538519 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005936 9.042514 8.998181 7.904886 6.702702 27 C 8.679005 9.581282 9.337822 8.132026 7.056847 28 C 10.062203 10.964585 10.698340 9.472399 8.421633 29 C 10.818398 11.820466 11.681093 10.510614 9.378348 30 C 10.293844 11.396456 11.419672 10.343296 9.121406 31 C 8.937351 10.064398 10.147795 9.122053 7.867758 32 H 7.957353 8.390987 8.115206 7.366309 6.878015 33 H 9.046926 10.005294 10.067659 9.182932 8.135478 34 H 5.091755 5.978414 5.818371 4.709290 3.526890 35 H 6.793382 8.061471 8.385720 7.534691 6.162445 36 H 2.942635 4.261984 5.272406 5.281512 4.281311 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239175 9.026524 8.651127 7.392588 6.419248 42 H 11.896399 12.887322 12.719943 11.529818 10.419479 43 H 11.021446 12.176230 12.282802 11.252762 9.998132 44 H 6.996849 8.149192 8.469540 7.717625 6.493463 45 H 5.341715 6.429162 6.724706 6.024332 4.851587 46 H 6.461645 7.448805 7.319193 6.159535 4.928047 47 H 6.817028 7.974615 8.117520 7.145050 5.828674 48 H 7.844138 8.946286 8.938135 7.824750 6.542663 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559826 5.492836 6.270314 7.037714 7.091154 33 H 3.049833 3.543604 3.918404 3.899890 3.446004 34 H 3.196770 3.609147 4.993487 5.876984 5.634935 35 H 2.758456 4.040157 4.998691 5.055748 4.099515 36 H 7.296790 8.316121 9.604951 10.031215 9.209452 37 H 8.304613 9.118393 10.487214 11.129032 10.480148 38 H 10.013839 10.597421 11.981604 12.807357 12.337626 39 H 8.131944 8.174648 9.461968 10.592984 10.567290 40 H 5.898280 6.137630 7.480682 8.486294 8.320370 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752664 3.992906 4.928464 4.987724 4.059043 45 H 3.461357 4.469142 5.690065 6.121650 5.430984 46 H 3.332383 3.678404 4.770629 5.476071 5.248240 47 H 4.010166 4.742990 5.666703 5.989900 5.425459 48 H 2.668743 3.205881 3.956648 4.270872 3.875532 31 32 33 34 35 31 C 0.000000 32 H 6.399894 0.000000 33 H 2.983887 4.162719 0.000000 34 H 4.434773 5.025339 4.939845 0.000000 35 H 2.823874 7.125632 4.717949 3.490891 0.000000 36 H 7.845977 8.835539 8.537890 5.235508 5.212386 37 H 9.101492 8.415119 9.218560 5.622235 6.806279 38 H 10.990929 9.137472 10.837020 6.999136 8.928239 39 H 9.422519 7.414168 9.463124 4.995923 8.072183 40 H 7.124737 6.525043 7.563282 2.752348 5.623859 41 H 3.367021 5.154777 4.126603 3.169564 4.522644 42 H 3.386795 7.796150 4.661891 6.930400 6.063031 43 H 2.135603 7.883707 3.961819 6.556505 4.572216 44 H 2.821671 5.161009 2.696190 3.633696 2.562634 45 H 4.113852 4.605380 3.796701 2.539876 3.070299 46 H 4.258912 7.389847 6.180179 2.647853 3.061402 47 H 4.432639 8.586486 6.758205 3.889013 2.512480 48 H 3.076700 7.833368 5.640767 3.742875 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726903 2.457379 0.000000 39 H 6.291873 4.957346 4.303482 0.000000 40 H 4.747495 4.298105 4.956559 2.472106 0.000000 41 H 8.219257 8.790068 10.064974 7.332721 5.455327 42 H 11.095139 12.212101 13.878720 11.571420 9.507721 43 H 9.719479 11.124055 13.085635 11.529149 9.238616 44 H 5.985802 7.000228 8.945386 8.242318 6.075922 45 H 4.836406 5.447401 7.241170 6.598883 4.561293 46 H 5.816667 6.899126 8.475742 6.380793 4.040710 47 H 5.393008 7.007429 8.908431 7.556069 5.157873 48 H 6.714289 8.125841 9.936783 8.085788 5.700242 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475720 5.984675 4.538837 0.000000 45 H 4.538507 7.176817 6.087542 1.771949 0.000000 46 H 3.518026 6.435939 6.082666 4.762077 4.411339 47 H 4.911873 6.909345 6.005876 4.906864 4.853024 48 H 3.563907 5.172099 4.573712 4.424105 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319091 0.0729732 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4759251651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334689293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000036 0.000000 0.000005 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1109 589. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3042 2472. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000173 0.000001842 0.000001464 2 9 0.000000510 0.000001798 0.000001228 3 9 -0.000001542 -0.000000546 -0.000000665 4 8 -0.000000361 -0.000000401 -0.000000416 5 7 0.000001476 -0.000000802 -0.000000034 6 7 0.000001939 -0.000001157 0.000000073 7 7 0.000002238 -0.000001751 -0.000000342 8 7 -0.000000177 0.000000739 0.000000203 9 7 -0.000000009 -0.000003300 -0.000001812 10 6 0.000001831 -0.000001565 -0.000001012 11 6 0.000002068 0.000000300 -0.000000006 12 6 0.000000766 0.000000176 0.000000418 13 6 -0.000000355 0.000000237 0.000000445 14 6 -0.000000503 0.000001404 0.000000466 15 6 -0.000001796 0.000001414 0.000000613 16 6 -0.000000295 0.000000570 0.000000236 17 6 0.000000227 0.000001329 0.000000792 18 6 -0.000000364 0.000000455 0.000000424 19 6 -0.000000191 -0.000002114 -0.000001937 20 6 0.000000051 -0.000000100 -0.000000264 21 6 0.000000535 -0.000000347 0.000000015 22 6 0.000000552 -0.000001073 -0.000000601 23 6 -0.000000211 -0.000001826 -0.000000948 24 6 -0.000000479 -0.000001859 -0.000001136 25 6 -0.000000551 -0.000001042 -0.000000829 26 6 -0.000000458 0.000000617 0.000000350 27 6 -0.000000700 0.000000017 -0.000000297 28 6 -0.000001081 0.000000124 -0.000000310 29 6 -0.000000819 0.000000690 0.000000408 30 6 -0.000000284 0.000001373 0.000000847 31 6 -0.000000322 0.000001253 0.000000592 32 1 0.000002246 -0.000002490 -0.000001029 33 1 0.000001693 -0.000000062 0.000000390 34 1 -0.000000523 -0.000000259 -0.000000285 35 1 -0.000000182 0.000001841 0.000001094 36 1 0.000000436 0.000001511 0.000001011 37 1 0.000000938 0.000000138 0.000000306 38 1 0.000000907 -0.000001087 -0.000000522 39 1 -0.000001081 -0.000002314 -0.000001638 40 1 -0.000001016 -0.000001110 -0.000000812 41 1 -0.000001040 -0.000000575 -0.000000610 42 1 -0.000000955 0.000000865 0.000000261 43 1 -0.000000070 0.000001902 0.000001211 44 1 0.000001477 0.000000876 0.000000855 45 1 0.000001190 0.000000177 0.000000469 46 1 -0.000001976 0.000000722 0.000000042 47 1 -0.000002002 0.000001930 0.000000735 48 1 -0.000001911 0.000001483 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 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 0.000000610 RMS 0.000000146 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 DE= 1.37D-10 DEPred=-3.06D-11 R=-4.47D+00 Trust test=-4.47D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00009 0.00099 0.00211 0.00239 0.00506 Eigenvalues --- 0.00612 0.00777 0.01000 0.01155 0.01389 Eigenvalues --- 0.01508 0.01650 0.01710 0.01778 0.01831 Eigenvalues --- 0.01927 0.01969 0.02006 0.02058 0.02151 Eigenvalues --- 0.02170 0.02211 0.02261 0.02292 0.02299 Eigenvalues --- 0.02470 0.02518 0.02600 0.02659 0.02894 Eigenvalues --- 0.03017 0.03529 0.03863 0.04191 0.04316 Eigenvalues --- 0.04546 0.04906 0.05066 0.05350 0.05436 Eigenvalues --- 0.05619 0.05748 0.06445 0.06696 0.06784 Eigenvalues --- 0.07535 0.08309 0.08687 0.09491 0.10919 Eigenvalues --- 0.11452 0.12271 0.12519 0.13002 0.13627 Eigenvalues --- 0.13745 0.14207 0.14790 0.15057 0.15417 Eigenvalues --- 0.15561 0.15682 0.15853 0.16001 0.16199 Eigenvalues --- 0.16335 0.17993 0.18154 0.18491 0.18913 Eigenvalues --- 0.19821 0.20964 0.21188 0.21957 0.22207 Eigenvalues --- 0.22445 0.22548 0.22824 0.23439 0.23886 Eigenvalues --- 0.24093 0.24477 0.24886 0.25266 0.26145 Eigenvalues --- 0.27019 0.27659 0.29310 0.29567 0.30304 Eigenvalues --- 0.31830 0.32167 0.32720 0.33300 0.34014 Eigenvalues --- 0.34342 0.34591 0.34629 0.34749 0.35008 Eigenvalues --- 0.35154 0.35385 0.35466 0.35535 0.35607 Eigenvalues --- 0.35756 0.35854 0.35919 0.36235 0.36297 Eigenvalues --- 0.36934 0.37310 0.37874 0.38779 0.39780 Eigenvalues --- 0.40208 0.41752 0.42066 0.43350 0.44204 Eigenvalues --- 0.45766 0.45863 0.46437 0.46995 0.47245 Eigenvalues --- 0.47631 0.48033 0.49380 0.49916 0.49985 Eigenvalues --- 0.51492 0.52346 0.53438 0.54893 0.58469 Eigenvalues --- 0.60193 0.65323 1.24976 Eigenvalue 1 is 9.02D-05 Eigenvector: D15 D16 D70 D14 D49 1 -0.24367 -0.19143 -0.18613 -0.18599 0.18221 D59 D58 D91 D29 D57 1 0.17088 0.16351 -0.15797 0.15575 0.15246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 203 202 201 200 199 RFO step: Lambda=-1.32977502D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05878 0.16921 0.47677 0.31467 -0.01943 Iteration 1 RMS(Cart)= 0.00004545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 -0.00001 -0.00001 1.84110 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 -0.00001 -0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00001 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00001 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 -0.00001 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00001 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25551 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 -0.00001 -0.00001 1.90062 A17 1.86029 0.00000 0.00000 0.00001 0.00001 1.86030 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00001 1.89709 A21 1.91353 0.00000 0.00000 0.00001 0.00001 1.91354 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86964 0.00000 0.00000 -0.00001 -0.00001 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00001 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 -0.00001 -0.00001 1.88994 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 -0.00001 -0.00001 1.92530 A35 1.92877 0.00000 0.00000 0.00001 0.00001 1.92878 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 -0.00001 -0.00001 1.98477 A40 2.14640 0.00000 0.00000 -0.00001 -0.00001 2.14639 A41 2.15192 0.00000 0.00000 0.00001 0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 -0.00001 -0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09599 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09285 0.00000 0.00000 0.00001 0.00001 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00001 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 A85 3.14188 0.00000 0.00000 -0.00001 -0.00001 3.14187 D1 0.00026 0.00000 0.00000 0.00001 0.00001 0.00027 D2 3.12761 0.00000 0.00000 0.00000 0.00001 3.12761 D3 0.00807 0.00000 0.00000 -0.00001 -0.00002 0.00805 D4 -3.11310 0.00000 0.00000 0.00002 0.00002 -3.11308 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 -0.00001 0.00000 0.00000 -0.84896 D7 -2.94999 0.00000 -0.00001 0.00001 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00001 0.00000 0.00508 D9 3.08667 0.00000 0.00000 -0.00001 -0.00002 3.08666 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14014 0.00000 0.00000 -0.00001 -0.00001 -3.14015 D12 -3.08132 0.00000 0.00000 0.00002 0.00002 -3.08130 D13 0.06781 0.00000 0.00000 0.00001 0.00001 0.06782 D14 -1.58260 0.00000 0.00000 0.00003 0.00004 -1.58256 D15 2.55896 0.00000 0.00001 0.00004 0.00005 2.55901 D16 0.51526 0.00000 0.00000 0.00003 0.00004 0.51530 D17 1.48600 0.00000 0.00000 0.00001 0.00001 1.48601 D18 -0.65562 0.00000 0.00001 0.00002 0.00002 -0.65560 D19 -2.69932 0.00000 0.00000 0.00001 0.00001 -2.69931 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00262 D21 3.13199 0.00000 0.00000 0.00002 0.00002 3.13201 D22 -0.00086 0.00000 0.00000 0.00000 0.00001 -0.00085 D23 -3.13534 0.00000 0.00000 -0.00002 -0.00002 -3.13536 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00001 0.00001 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00001 0.00000 -3.13582 D28 0.01516 0.00000 0.00000 -0.00001 -0.00002 0.01514 D29 -3.13629 0.00000 0.00000 -0.00002 -0.00003 -3.13632 D30 0.95272 0.00000 0.00000 0.00001 0.00001 0.95273 D31 3.07485 0.00000 0.00000 0.00001 0.00001 3.07486 D32 -1.09203 0.00000 0.00000 0.00001 0.00001 -1.09202 D33 3.07681 0.00000 -0.00001 0.00000 0.00000 3.07681 D34 -1.08424 0.00000 -0.00001 0.00000 -0.00001 -1.08425 D35 1.03206 0.00000 0.00000 0.00000 0.00000 1.03206 D36 -1.11123 0.00000 0.00000 0.00000 0.00000 -1.11123 D37 1.01091 0.00000 0.00000 0.00000 0.00000 1.01090 D38 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00001 -1.04233 D40 1.08946 0.00000 0.00000 0.00001 0.00001 1.08947 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00000 0.00000 0.00000 1.04002 D45 1.02372 0.00000 0.00000 -0.00001 0.00000 1.02372 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06455 0.00000 0.00000 -0.00001 -0.00001 -1.06455 D48 -0.02878 0.00000 -0.00001 -0.00002 -0.00003 -0.02881 D49 -3.13849 0.00000 0.00000 -0.00003 -0.00003 -3.13852 D50 2.04346 0.00000 -0.00001 -0.00001 -0.00002 2.04344 D51 -1.06625 0.00000 0.00000 -0.00002 -0.00002 -1.06627 D52 -2.13103 0.00000 -0.00001 -0.00001 -0.00002 -2.13105 D53 1.04244 0.00000 0.00000 -0.00002 -0.00002 1.04242 D54 1.00705 0.00000 0.00001 -0.00003 -0.00002 1.00703 D55 3.10352 0.00000 0.00001 -0.00003 -0.00002 3.10349 D56 -1.08916 0.00000 0.00001 -0.00003 -0.00002 -1.08919 D57 -1.13154 0.00000 0.00000 -0.00003 -0.00002 -1.13156 D58 0.96493 0.00000 0.00000 -0.00003 -0.00003 0.96490 D59 3.05543 0.00000 0.00000 -0.00003 -0.00003 3.05540 D60 3.08502 0.00000 0.00000 -0.00002 -0.00002 3.08500 D61 -1.10170 0.00000 0.00000 -0.00002 -0.00002 -1.10172 D62 0.98880 0.00000 0.00000 -0.00002 -0.00002 0.98878 D63 2.36970 0.00000 0.00001 0.00000 0.00001 2.36971 D64 -0.78750 0.00000 0.00001 0.00000 0.00001 -0.78749 D65 -1.76455 0.00000 0.00001 0.00000 0.00001 -1.76454 D66 1.36144 0.00000 0.00001 0.00000 0.00001 1.36145 D67 0.30967 0.00000 0.00001 0.00000 0.00001 0.30967 D68 -2.84753 0.00000 0.00001 0.00000 0.00001 -2.84752 D69 -0.01466 0.00000 0.00000 0.00002 0.00002 -0.01464 D70 3.13763 0.00000 0.00000 0.00003 0.00003 3.13766 D71 3.10445 0.00000 0.00000 -0.00002 -0.00002 3.10443 D72 -0.02644 0.00000 0.00000 -0.00001 -0.00001 -0.02645 D73 2.83197 0.00000 -0.00001 0.00001 0.00000 2.83197 D74 -0.30740 0.00000 -0.00001 -0.00001 -0.00002 -0.30743 D75 -0.32081 0.00000 -0.00001 0.00000 -0.00001 -0.32082 D76 2.82300 0.00000 -0.00001 -0.00002 -0.00003 2.82297 D77 3.13260 0.00000 0.00000 -0.00002 -0.00002 3.13258 D78 -0.02753 0.00000 0.00000 -0.00003 -0.00003 -0.02756 D79 -0.01120 0.00000 0.00000 0.00001 0.00001 -0.01120 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13624 0.00000 0.00000 0.00001 0.00002 -3.13622 D82 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00115 D83 0.00753 0.00000 0.00000 -0.00001 -0.00001 0.00752 D84 -3.14057 0.00000 0.00000 -0.00001 -0.00001 -3.14059 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 -0.00001 -0.00001 3.13920 D87 -3.11603 0.00000 0.00000 0.00001 0.00001 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00002 0.00002 3.13799 D90 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D91 0.00602 0.00000 0.00000 0.00003 0.00003 0.00605 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D94 0.00318 0.00000 0.00000 -0.00001 -0.00001 0.00317 D95 -0.00401 0.00000 0.00000 0.00001 0.00001 -0.00400 D96 3.14075 0.00000 0.00000 0.00001 0.00001 3.14076 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 -0.00001 -0.00001 -3.10967 D102 0.02721 0.00000 0.00000 -0.00002 -0.00001 0.02719 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 -0.00001 -0.00001 3.13862 D105 -0.02214 0.00000 0.00000 0.00002 0.00002 -0.02212 D106 3.10873 0.00000 0.00000 0.00002 0.00002 3.10874 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00192 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13916 D110 -0.00044 0.00000 0.00000 -0.00001 -0.00001 -0.00045 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 -0.00001 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00001 0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00002 0.00002 -0.00081 D116 3.14022 0.00000 0.00000 0.00001 0.00001 3.14023 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 -0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 -0.00001 -0.00001 3.13175 D122 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00070 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -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 0.000234 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.161595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992890 7.927679 6.677275 2 9 0 -2.006973 10.812352 2.835632 3 9 0 2.412111 9.469386 -0.000048 4 8 0 1.072998 8.393452 4.471279 5 7 0 1.117234 11.169784 5.084391 6 7 0 2.151855 10.906627 5.914562 7 7 0 2.699514 12.551033 4.462225 8 7 0 -0.511370 7.358211 6.486261 9 7 0 3.789739 4.281758 11.978607 10 6 0 3.071522 11.759464 5.502947 11 6 0 1.463909 12.145461 4.227260 12 6 0 -0.104874 10.396179 5.145335 13 6 0 -0.064466 9.169054 4.193469 14 6 0 -1.365188 8.319488 4.372199 15 6 0 -1.373775 7.104297 3.433560 16 6 0 -1.499376 7.859337 5.800395 17 6 0 -2.209252 7.235650 8.040565 18 6 0 -0.890938 7.007099 7.765356 19 6 0 2.997810 4.744127 11.268441 20 6 0 0.109689 6.428949 8.681409 21 6 0 -0.108402 6.398403 10.064233 22 6 0 0.832806 5.843532 10.916370 23 6 0 2.017495 5.316092 10.389624 24 6 0 2.251271 5.348853 9.010538 25 6 0 1.300598 5.902551 8.167350 26 6 0 0.062499 9.652391 2.751386 27 6 0 1.188032 9.325445 1.997185 28 6 0 1.313316 9.799635 0.701606 29 6 0 0.352996 10.600189 0.105806 30 6 0 -0.775548 10.932517 0.846843 31 6 0 -0.899220 10.457733 2.141289 32 1 0 4.042656 11.816791 5.973924 33 1 0 0.794338 12.524886 3.468874 34 1 0 0.904614 7.946466 5.320427 35 1 0 -2.219787 8.957087 4.135898 36 1 0 -2.757779 7.022004 8.945769 37 1 0 -1.011571 6.825530 10.485855 38 1 0 0.658214 5.825364 11.985924 39 1 0 3.169979 4.940342 8.605435 40 1 0 1.475421 5.924223 7.098197 41 1 0 1.961339 8.705431 2.430214 42 1 0 0.485497 10.953690 -0.909436 43 1 0 -1.558875 11.555770 0.432504 44 1 0 -0.946223 11.045185 4.900746 45 1 0 -0.210236 10.061481 6.177645 46 1 0 -0.494600 6.482367 3.614653 47 1 0 -2.270382 6.502948 3.599991 48 1 0 -1.365087 7.426713 2.389987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904243 0.000000 3 F 8.727974 5.419680 0.000000 4 O 4.649173 4.244130 4.789950 0.000000 5 N 5.471896 3.865921 5.515395 2.843569 0.000000 6 N 5.993685 5.175379 6.092291 3.092418 1.352359 7 N 7.660634 5.274451 5.430564 4.464428 2.190560 8 N 2.553179 5.243568 7.421320 2.764434 4.375577 9 N 9.348846 12.642964 13.126215 8.980350 10.105315 10 C 7.269025 5.814009 5.996852 4.048269 2.083783 11 C 6.607218 3.969991 5.092209 3.780202 1.344174 12 C 4.096459 3.020912 5.802510 2.419225 1.447662 13 C 4.035588 2.884004 4.879469 1.404479 2.488589 14 C 2.848913 2.997882 5.891247 2.441319 3.846274 15 C 3.717685 3.808953 5.631717 2.953891 5.045646 16 C 1.733256 4.215183 7.178935 2.944305 4.279995 17 C 1.718008 6.318627 9.539289 4.985326 5.939855 18 C 2.539604 6.326742 8.790590 4.077984 5.343057 19 C 8.191599 11.531847 12.233150 7.951345 9.114171 20 C 3.986068 7.607075 9.482252 4.744727 6.035660 21 C 4.704300 8.679873 10.820059 6.054508 7.004790 22 C 6.078613 9.902113 11.610736 6.935343 7.903280 23 C 6.760612 10.171923 11.196020 6.737138 7.951206 24 C 6.292510 9.279651 9.909355 5.591313 7.112236 25 C 4.975490 7.967018 8.981322 4.462883 6.105898 26 C 5.265229 2.373883 3.622783 2.358827 2.976216 27 C 6.429394 3.622422 2.346918 2.646315 3.596866 28 C 7.599753 4.074797 1.344892 4.030575 4.596146 29 C 7.843563 3.614749 2.351568 4.944234 5.069005 30 C 6.923843 2.342249 3.608205 4.795885 4.647121 31 C 5.599982 1.354615 4.065349 3.685071 3.637987 32 H 8.069623 6.888816 6.622487 4.774523 3.125378 33 H 6.765445 3.343816 4.897621 4.260424 2.133181 34 H 4.126975 4.781720 5.735790 0.974270 3.238935 35 H 2.848854 2.275519 6.230808 3.357469 4.114775 36 H 2.453893 7.229400 10.618149 6.047874 6.865132 37 H 4.432340 8.683979 11.343092 6.555832 7.251218 38 H 6.777318 10.756446 12.649845 7.952170 8.740977 39 H 7.114980 9.724811 9.754022 5.780359 7.444290 40 H 4.914958 7.361408 7.989409 3.627635 5.630242 41 H 6.571668 4.511205 2.587082 2.247761 3.718898 42 H 8.877731 4.500879 2.596533 5.987660 6.030900 43 H 7.363193 2.555090 4.506532 5.765303 5.380577 44 H 4.130829 2.333259 6.146489 3.360563 2.075357 45 H 3.542020 3.867961 6.737296 2.709371 2.045902 46 H 4.208329 4.652194 5.517002 2.615992 5.170108 47 H 3.467211 4.384586 6.609521 3.938443 5.954724 48 H 4.613193 3.474646 4.914469 3.348226 5.237586 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473350 6.432099 0.000000 9 N 9.129305 11.227890 7.624302 0.000000 10 C 1.320055 1.359439 5.759779 9.917969 0.000000 11 C 2.203399 1.321520 5.650007 11.284091 2.088250 12 C 2.438256 3.602031 3.345530 9.962318 3.475043 13 C 3.300515 4.376025 2.955634 9.967394 4.273099 14 C 4.630525 5.868209 2.474331 10.036632 5.726816 15 C 5.748317 6.878718 3.182325 10.375280 6.761183 16 C 4.757152 6.436877 1.302956 8.885051 6.016026 17 C 6.084013 8.071791 2.305144 7.760255 7.402093 18 C 5.281131 7.384932 1.379650 6.862049 6.588213 19 C 8.207075 10.361532 6.482055 1.159859 9.080821 20 C 5.645838 7.873285 2.463314 5.387459 6.876734 21 C 6.530897 8.781899 3.726326 4.831203 7.723873 22 C 7.238294 9.493743 4.871029 3.508695 8.325578 23 C 7.162284 9.377824 5.079533 2.595297 8.155221 24 C 6.362688 8.529916 4.247550 3.509275 7.353363 25 C 5.553419 7.738684 2.868490 4.832027 6.673728 26 C 3.993018 4.275856 4.420619 11.308299 4.589669 27 C 4.333005 4.331907 5.187464 11.482006 4.665014 28 C 5.394765 4.861480 6.538521 12.796499 5.475864 29 C 6.088632 5.318864 7.208866 13.881541 6.153327 30 C 5.852532 5.269405 6.681953 13.747386 6.096154 31 C 4.873208 4.766501 5.351284 12.526046 5.363025 32 H 2.099298 2.151367 6.393792 9.638304 1.080837 33 H 3.231564 2.148750 6.124053 12.220358 3.147839 34 H 3.266675 5.015996 1.926193 8.129292 4.389506 35 H 5.106427 6.101020 3.316519 10.930746 6.141668 36 H 6.955790 8.969636 3.347920 7.718617 8.263008 37 H 6.896328 9.101519 4.065797 5.634861 8.114476 38 H 8.056776 10.295999 5.827851 3.491307 9.114088 39 H 6.623741 8.678143 4.887670 3.492295 7.492367 40 H 5.165550 7.236116 2.525495 5.645544 6.256389 41 H 4.125802 4.411647 4.937693 10.681000 4.472283 42 H 7.024664 6.025621 8.283570 14.884030 6.960995 43 H 6.651606 5.946686 7.440749 14.657129 6.869604 44 H 3.262684 3.968788 4.036921 10.875174 4.124938 45 H 2.522490 4.196091 2.737443 9.113515 3.756101 46 H 5.645120 6.910098 3.002251 9.651630 6.643089 47 H 6.656261 7.875446 3.486567 10.576387 7.732279 48 H 6.074645 6.861035 4.184851 11.331576 6.938786 11 12 13 14 15 11 C 0.000000 12 C 2.522683 0.000000 13 C 3.346053 1.553550 0.000000 14 C 4.760553 2.549270 1.563837 0.000000 15 C 5.839156 3.921322 2.560268 1.535515 0.000000 16 C 5.443038 2.968047 2.521217 1.506482 2.487522 17 C 7.220780 4.774904 4.810230 3.917149 4.683991 18 C 6.668297 4.355257 4.256228 3.668895 4.359706 19 C 10.330094 8.891838 8.888912 8.909384 9.277205 20 C 7.372372 5.318719 5.261189 4.931398 5.495151 21 C 8.340929 6.338595 6.491865 6.137535 6.787141 22 C 9.211775 7.410174 7.553912 7.334010 7.902593 23 C 9.215285 7.603572 7.587636 7.528103 7.942620 24 C 8.348267 6.779875 6.569682 6.589206 6.879333 25 C 7.384098 5.594695 5.322139 5.229834 5.568234 26 C 3.218315 2.512414 1.526216 2.538100 3.003502 27 C 3.605805 3.567762 2.533155 3.629266 3.682326 28 C 4.237429 4.702537 3.806444 4.778961 4.684962 29 C 4.539644 5.064397 4.351024 5.133796 5.126104 30 C 4.232448 4.383435 3.849071 4.427610 4.658782 31 C 3.575483 3.107904 2.562996 3.125088 3.625010 32 H 3.131900 4.461693 5.200864 6.636372 7.615692 33 H 1.080481 2.854907 3.538953 4.812995 5.838214 34 H 4.374859 2.655338 1.924545 2.488028 3.075804 35 H 4.872750 2.750055 2.166484 1.092113 2.154494 36 H 8.144740 5.732911 5.869252 4.953819 5.683898 37 H 8.579026 6.487896 6.781094 6.303471 7.067091 38 H 10.039405 8.262464 8.510281 8.263390 8.882994 39 H 8.601909 7.243143 6.914412 7.064464 7.216418 40 H 6.851731 5.129269 4.619267 4.608408 4.789578 41 H 3.912878 3.807853 2.725417 3.871181 3.833186 42 H 5.363138 6.108978 5.433877 6.185444 6.093958 43 H 4.887242 5.066513 4.698354 5.102179 5.371797 44 H 2.733666 1.090367 2.190343 2.807903 4.226823 45 H 3.309039 1.090316 2.180511 2.761899 4.198661 46 H 6.023427 4.220521 2.781786 2.169519 1.092035 47 H 6.795318 4.715375 3.510898 2.171520 1.092348 48 H 5.800463 4.242382 2.824874 2.173985 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226562 1.365990 0.000000 19 C 7.734905 6.613651 5.702194 0.000000 20 C 3.596574 2.537505 1.474674 4.227601 0.000000 21 C 4.716933 3.034763 2.503540 3.719584 1.400250 22 C 5.972917 4.411617 3.775456 2.453546 2.420880 23 C 6.316447 5.202708 4.266764 1.435438 2.792163 24 C 5.538492 4.939343 3.764802 2.453802 2.421013 25 C 4.155880 3.756630 2.486856 3.720114 1.399863 26 C 3.866645 6.243148 5.748608 10.259012 6.749665 27 C 4.882216 7.240941 6.555047 10.498570 7.364195 28 C 6.137885 8.534800 7.909080 11.834428 8.745713 29 C 6.585734 8.991420 8.551396 12.879943 9.539361 30 C 5.874184 8.214133 7.955378 12.694256 9.079989 31 C 4.527792 6.848318 6.598262 11.451509 7.747397 32 H 6.812171 8.021485 7.119179 8.896414 7.199135 33 H 5.697758 7.609069 7.193461 11.235157 8.049827 34 H 2.452983 4.195303 3.175545 7.072151 3.772395 35 H 2.120046 4.267304 4.329117 9.790073 5.699089 36 H 3.489712 1.079778 2.208777 6.611379 2.940063 37 H 4.822889 2.753559 2.729219 4.584737 2.161140 38 H 6.859520 5.077118 4.648609 2.675363 3.403677 39 H 6.179940 5.875682 4.633386 2.675770 3.403983 40 H 3.778674 4.023023 2.686517 4.593608 2.150938 41 H 4.904135 7.143538 6.283594 9.740661 6.905681 42 H 7.650919 10.059225 9.629235 13.898600 10.611259 43 H 6.517776 8.773199 8.654898 13.586001 9.854585 44 H 3.356333 5.095710 4.951281 9.788068 6.059537 45 H 2.579464 3.930885 3.509049 8.030070 4.423400 46 H 2.771838 4.805846 4.202470 8.590627 5.102943 47 H 2.697410 4.501032 4.416707 9.468497 5.611686 48 H 3.440360 5.716481 5.412530 10.249785 6.538539 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407637 1.399693 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414398 2.789162 2.407567 1.386120 0.000000 26 C 8.005959 9.042551 8.998232 7.904944 6.702749 27 C 8.679031 9.581323 9.337878 8.132089 7.056898 28 C 10.062229 10.964626 10.698398 9.472464 8.421683 29 C 10.818418 11.820503 11.681145 10.510672 9.378392 30 C 10.293861 11.396488 11.419720 10.343348 9.121445 31 C 8.937371 10.064433 10.147844 9.122106 7.867800 32 H 7.957439 8.391110 8.115342 7.366431 6.878098 33 H 9.046960 10.005357 10.067751 9.183035 8.135557 34 H 5.091797 5.978466 5.818430 4.709352 3.526947 35 H 6.793377 8.061473 8.385732 7.534708 6.162459 36 H 2.942625 4.261967 5.272390 5.281496 4.281300 37 H 1.084397 2.133398 3.385691 3.873405 3.401982 38 H 2.146851 1.083863 2.157585 3.408491 3.872999 39 H 3.873218 3.408599 2.157021 1.083981 2.147639 40 H 3.395690 3.872713 3.390746 2.142438 1.083568 41 H 8.239203 9.026566 8.651185 7.392655 6.419303 42 H 11.896418 12.887359 12.719996 11.529876 10.419521 43 H 11.021457 12.176258 12.282844 11.252809 9.998165 44 H 6.996865 8.149225 8.469588 7.717678 6.493503 45 H 5.341730 6.429194 6.724750 6.024380 4.851622 46 H 6.461678 7.448837 7.319225 6.159564 4.928079 47 H 6.817002 7.974584 8.117489 7.145019 5.828648 48 H 7.844153 8.946306 8.938164 7.824784 6.542695 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405789 1.385307 0.000000 29 C 2.825209 2.428904 1.384947 0.000000 30 C 2.443017 2.785967 2.380728 1.390392 0.000000 31 C 1.394883 2.378963 2.720495 2.394062 1.384307 32 H 5.559769 5.492735 6.270212 7.037650 7.091121 33 H 3.049853 3.543626 3.918431 3.899932 3.446045 34 H 3.196765 3.609134 4.993474 5.876972 5.634927 35 H 2.758468 4.040174 4.998705 5.055753 4.099516 36 H 7.296799 8.316134 9.604961 10.031215 9.209450 37 H 8.304624 9.118407 10.487227 11.129039 10.480153 38 H 10.013875 10.597461 11.981645 12.807393 12.337659 39 H 8.132018 8.174730 9.462053 10.593062 10.567360 40 H 5.898334 6.137689 7.480740 8.486344 8.320415 41 H 2.146037 1.081635 2.145996 3.402902 3.867495 42 H 3.908187 3.404876 2.147692 1.083160 2.162220 43 H 3.410121 3.868860 3.377263 2.162202 1.083385 44 H 2.752661 3.992896 4.928457 4.987729 4.059059 45 H 3.461356 4.469133 5.690059 6.121655 5.430998 46 H 3.332362 3.678389 4.770605 5.476029 5.248194 47 H 4.010169 4.743006 5.666716 5.989894 5.425444 48 H 2.668755 3.205915 3.956669 4.270860 3.875502 31 32 33 34 35 31 C 0.000000 32 H 6.399865 0.000000 33 H 2.983914 4.162721 0.000000 34 H 4.434772 5.025315 4.939873 0.000000 35 H 2.823880 7.125618 4.717950 3.490894 0.000000 36 H 7.845981 8.835596 8.537893 5.235538 5.212374 37 H 9.101500 8.415189 9.218567 5.622269 6.806268 38 H 10.990964 9.137603 10.837078 6.999188 8.928241 39 H 9.422588 7.414308 9.463257 4.995992 8.072210 40 H 7.124786 6.525109 7.563373 2.752409 5.623882 41 H 3.367021 5.154641 4.126614 3.169548 4.522665 42 H 3.386789 7.796087 4.661935 6.930386 6.063033 43 H 2.135598 7.883694 3.961861 6.556497 4.572208 44 H 2.821686 5.161008 2.696169 3.633702 2.562637 45 H 4.113865 4.605400 3.796705 2.539882 3.070295 46 H 4.258879 7.389786 6.180182 2.647838 3.061406 47 H 4.432631 8.586439 6.758212 3.888990 2.512480 48 H 3.076681 7.833331 5.640787 3.742882 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726891 2.457381 0.000000 39 H 6.291856 4.957345 4.303479 0.000000 40 H 4.747486 4.298105 4.956559 2.472107 0.000000 41 H 8.219274 8.790084 10.065015 7.332808 5.455393 42 H 11.095137 12.212108 13.878756 11.571498 9.507769 43 H 9.719470 11.124055 13.085662 11.529213 9.238655 44 H 5.985811 7.000229 8.945418 8.242387 6.075969 45 H 4.836415 5.447402 7.241201 6.598945 4.561333 46 H 5.816699 6.899162 8.475778 6.380821 4.040741 47 H 5.392988 7.007410 8.908404 7.556039 5.157849 48 H 6.714288 8.125852 9.936804 8.085831 5.700281 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518484 0.000000 44 H 4.475700 5.984682 4.538858 0.000000 45 H 4.538485 7.176824 6.087559 1.771954 0.000000 46 H 3.518032 6.435892 6.082612 4.762069 4.411331 47 H 4.911901 6.909335 6.005850 4.906860 4.853005 48 H 3.563965 5.172081 4.573664 4.424104 4.756262 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774639 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319119 0.0729723 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4737383977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4312821879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000012 0.000011 -0.000018 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3671 3510. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3655 3551. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001357 0.000003678 0.000001513 2 9 0.000001359 0.000001069 0.000001184 3 9 -0.000000817 -0.000000727 -0.000001213 4 8 0.000000089 0.000001016 -0.000001318 5 7 0.000003360 0.000000304 -0.000000273 6 7 0.000001062 0.000000430 -0.000001163 7 7 0.000002110 -0.000000688 -0.000000432 8 7 -0.000000603 0.000000564 -0.000001994 9 7 0.000002183 -0.000004968 -0.000000120 10 6 0.000002760 -0.000003061 -0.000001732 11 6 0.000001450 -0.000000529 -0.000000373 12 6 -0.000000755 -0.000000146 0.000001220 13 6 -0.000001170 -0.000001939 -0.000000579 14 6 -0.000000241 0.000002737 0.000001112 15 6 -0.000002079 -0.000000760 0.000000002 16 6 0.000000956 -0.000000600 0.000003200 17 6 -0.000002394 -0.000000043 -0.000000545 18 6 0.000003645 0.000001642 -0.000002918 19 6 -0.000002427 0.000000881 -0.000005165 20 6 -0.000000557 -0.000001826 0.000001619 21 6 0.000001855 -0.000000021 0.000001407 22 6 0.000002724 -0.000000688 -0.000000580 23 6 -0.000003112 -0.000003114 0.000001360 24 6 0.000000364 -0.000002221 0.000000061 25 6 -0.000000505 -0.000000208 -0.000001793 26 6 -0.000000464 0.000000515 -0.000000240 27 6 -0.000001727 0.000001226 0.000000063 28 6 -0.000000664 -0.000001405 0.000000206 29 6 0.000000815 0.000000746 -0.000000746 30 6 -0.000001804 0.000002799 -0.000000239 31 6 -0.000001268 0.000000503 0.000004496 32 1 0.000002471 -0.000001761 -0.000000092 33 1 0.000002910 -0.000001239 0.000002715 34 1 -0.000001111 -0.000001019 0.000002375 35 1 0.000000898 0.000001657 0.000000677 36 1 0.000000036 0.000001837 0.000001727 37 1 0.000000364 0.000000079 0.000000110 38 1 0.000000387 -0.000001310 -0.000001673 39 1 -0.000000813 -0.000002109 -0.000002370 40 1 -0.000001075 -0.000000783 -0.000001280 41 1 -0.000001273 -0.000000647 -0.000001126 42 1 -0.000000823 0.000001136 -0.000000533 43 1 -0.000000381 0.000002385 0.000000764 44 1 0.000000718 0.000000208 0.000001288 45 1 0.000001553 0.000001435 -0.000000355 46 1 -0.000003028 0.000001634 0.000000225 47 1 -0.000001682 0.000001653 0.000000141 48 1 -0.000001940 0.000001677 0.000001387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005165 RMS 0.000001668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003656 RMS 0.000000863 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 DE= 2.05D-10 DEPred=-4.16D-11 R=-4.92D+00 Trust test=-4.92D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00181 0.00190 0.00271 0.00431 0.00498 Eigenvalues --- 0.00602 0.00710 0.00869 0.01070 0.01463 Eigenvalues --- 0.01533 0.01588 0.01635 0.01797 0.01862 Eigenvalues --- 0.01896 0.01948 0.01989 0.02052 0.02075 Eigenvalues --- 0.02173 0.02189 0.02237 0.02272 0.02346 Eigenvalues --- 0.02360 0.02446 0.02521 0.02598 0.02767 Eigenvalues --- 0.02913 0.03259 0.03499 0.03966 0.04328 Eigenvalues --- 0.04717 0.04881 0.05010 0.05121 0.05350 Eigenvalues --- 0.05539 0.05596 0.05966 0.06542 0.07035 Eigenvalues --- 0.07499 0.07804 0.07967 0.08598 0.10681 Eigenvalues --- 0.11515 0.12464 0.12578 0.13540 0.13725 Eigenvalues --- 0.14069 0.14332 0.14556 0.15214 0.15395 Eigenvalues --- 0.15519 0.15724 0.15851 0.16065 0.16240 Eigenvalues --- 0.16913 0.17837 0.18238 0.18644 0.18761 Eigenvalues --- 0.20012 0.20443 0.21206 0.21621 0.21924 Eigenvalues --- 0.22380 0.22487 0.22718 0.22977 0.23399 Eigenvalues --- 0.23842 0.24305 0.24897 0.25262 0.26836 Eigenvalues --- 0.26985 0.27902 0.28507 0.29502 0.29582 Eigenvalues --- 0.30911 0.32137 0.33026 0.33812 0.34036 Eigenvalues --- 0.34197 0.34376 0.34438 0.34652 0.34841 Eigenvalues --- 0.35177 0.35221 0.35391 0.35470 0.35556 Eigenvalues --- 0.35635 0.35748 0.35895 0.36067 0.36538 Eigenvalues --- 0.36629 0.36799 0.37400 0.39203 0.39300 Eigenvalues --- 0.39929 0.40628 0.42108 0.42943 0.43783 Eigenvalues --- 0.44554 0.45140 0.45831 0.46456 0.47252 Eigenvalues --- 0.47762 0.48691 0.48836 0.49333 0.49897 Eigenvalues --- 0.49917 0.51391 0.52514 0.53936 0.58917 Eigenvalues --- 0.59594 0.63170 1.25392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 204 203 202 201 200 RFO step: Lambda=-3.81738165D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01822 0.18894 0.32960 0.37848 0.08476 Iteration 1 RMS(Cart)= 0.00004557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84110 0.00000 0.00001 0.00000 0.00001 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73568 0.00000 0.00001 0.00000 0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 -0.00001 0.00000 -0.00001 2.04181 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00001 0.00000 0.00001 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 -0.00001 0.00000 -0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00001 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 -0.00001 0.00000 -0.00001 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25551 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90062 0.00000 0.00001 0.00000 0.00001 1.90063 A17 1.86030 0.00000 -0.00001 0.00000 -0.00001 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 -0.00001 0.00000 -0.00001 1.89709 A21 1.91354 0.00000 -0.00001 0.00000 -0.00001 1.91353 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86964 0.00000 0.00001 0.00000 0.00001 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00001 0.00000 0.00001 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00001 0.00000 0.00001 1.92530 A35 1.92878 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00001 0.00000 0.00001 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00001 2.14640 A41 2.15193 0.00000 -0.00001 0.00000 -0.00001 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00001 0.00000 0.00001 2.11336 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09599 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09286 0.00000 -0.00001 0.00000 -0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00001 0.00000 0.00001 3.14150 A85 3.14187 0.00000 0.00001 0.00000 0.00001 3.14189 D1 0.00027 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00805 0.00000 0.00001 0.00000 0.00002 0.00807 D4 -3.11308 0.00000 -0.00002 0.00000 -0.00002 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84896 0.00000 0.00000 0.00000 0.00000 -0.84896 D7 -2.94999 0.00000 -0.00001 0.00000 -0.00001 -2.94999 D8 0.00508 0.00000 -0.00001 0.00000 0.00000 0.00508 D9 3.08666 0.00000 0.00001 0.00000 0.00002 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14014 D12 -3.08130 0.00000 -0.00002 0.00000 -0.00002 -3.08132 D13 0.06782 0.00000 -0.00001 0.00000 -0.00001 0.06781 D14 -1.58256 0.00000 -0.00003 0.00000 -0.00003 -1.58259 D15 2.55901 0.00000 -0.00004 0.00000 -0.00004 2.55897 D16 0.51530 0.00000 -0.00003 0.00000 -0.00003 0.51527 D17 1.48601 0.00000 -0.00001 0.00000 -0.00001 1.48601 D18 -0.65560 0.00000 -0.00002 0.00000 -0.00001 -0.65561 D19 -2.69931 0.00000 -0.00001 0.00000 -0.00001 -2.69932 D20 -0.00262 0.00000 0.00001 0.00000 0.00001 -0.00262 D21 3.13201 0.00000 -0.00002 0.00000 -0.00002 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13536 0.00000 0.00002 0.00000 0.00002 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 -0.00001 0.00000 -0.00001 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13582 0.00000 -0.00001 0.00000 -0.00001 -3.13583 D28 0.01514 0.00000 0.00001 0.00000 0.00001 0.01515 D29 -3.13632 0.00000 0.00002 0.00000 0.00002 -3.13630 D30 0.95273 0.00000 -0.00001 0.00001 -0.00001 0.95272 D31 3.07486 0.00000 -0.00001 0.00000 0.00000 3.07485 D32 -1.09202 0.00000 -0.00001 0.00000 -0.00001 -1.09202 D33 3.07681 0.00000 0.00000 0.00001 0.00000 3.07681 D34 -1.08425 0.00000 0.00000 0.00000 0.00001 -1.08424 D35 1.03206 0.00000 0.00000 0.00000 0.00000 1.03207 D36 -1.11123 0.00000 0.00000 0.00001 0.00000 -1.11122 D37 1.01090 0.00000 0.00000 0.00000 0.00000 1.01091 D38 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08947 0.00000 -0.00001 0.00000 -0.00001 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00000 0.00000 0.00001 1.04003 D45 1.02372 0.00000 0.00001 0.00000 0.00001 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00001 -3.12767 D47 -1.06455 0.00000 0.00001 0.00000 0.00001 -1.06454 D48 -0.02881 0.00000 0.00002 0.00000 0.00002 -0.02879 D49 -3.13852 0.00000 0.00003 0.00000 0.00003 -3.13849 D50 2.04344 0.00000 0.00001 0.00000 0.00001 2.04345 D51 -1.06627 0.00000 0.00002 0.00000 0.00002 -1.06625 D52 -2.13105 0.00000 0.00001 0.00000 0.00001 -2.13104 D53 1.04242 0.00000 0.00002 0.00000 0.00002 1.04244 D54 1.00703 0.00000 0.00003 0.00000 0.00002 1.00705 D55 3.10349 0.00000 0.00003 0.00000 0.00003 3.10352 D56 -1.08919 0.00000 0.00003 0.00000 0.00003 -1.08916 D57 -1.13156 0.00000 0.00003 0.00000 0.00003 -1.13154 D58 0.96490 0.00000 0.00003 0.00000 0.00003 0.96493 D59 3.05540 0.00000 0.00003 0.00000 0.00003 3.05543 D60 3.08500 0.00000 0.00002 0.00000 0.00002 3.08502 D61 -1.10172 0.00000 0.00002 0.00000 0.00002 -1.10170 D62 0.98878 0.00000 0.00002 0.00000 0.00002 0.98880 D63 2.36971 0.00000 0.00000 -0.00001 -0.00001 2.36970 D64 -0.78749 0.00000 0.00000 0.00000 0.00000 -0.78749 D65 -1.76454 0.00000 0.00000 -0.00001 -0.00001 -1.76455 D66 1.36145 0.00000 0.00000 0.00000 0.00000 1.36145 D67 0.30967 0.00000 0.00000 -0.00001 -0.00001 0.30967 D68 -2.84752 0.00000 0.00000 0.00000 0.00000 -2.84752 D69 -0.01464 0.00000 -0.00002 0.00000 -0.00002 -0.01466 D70 3.13766 0.00000 -0.00003 0.00000 -0.00003 3.13763 D71 3.10443 0.00000 0.00002 0.00000 0.00002 3.10445 D72 -0.02645 0.00000 0.00001 0.00000 0.00001 -0.02644 D73 2.83197 0.00000 -0.00001 0.00000 -0.00001 2.83196 D74 -0.30743 0.00000 0.00001 0.00000 0.00001 -0.30741 D75 -0.32082 0.00000 0.00000 0.00000 0.00000 -0.32082 D76 2.82297 0.00000 0.00002 0.00000 0.00002 2.82299 D77 3.13258 0.00000 0.00002 0.00000 0.00002 3.13260 D78 -0.02756 0.00000 0.00002 0.00000 0.00002 -0.02753 D79 -0.01120 0.00000 -0.00001 0.00000 -0.00001 -0.01120 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13622 0.00000 -0.00001 0.00000 -0.00001 -3.13624 D82 -0.00115 0.00000 -0.00001 0.00000 -0.00001 -0.00116 D83 0.00752 0.00000 0.00001 0.00000 0.00001 0.00753 D84 -3.14059 0.00000 0.00001 0.00000 0.00001 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00001 0.00000 0.00001 3.13921 D87 -3.11602 0.00000 -0.00001 0.00000 -0.00001 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13799 0.00000 -0.00002 0.00000 -0.00002 3.13797 D90 0.00039 0.00000 0.00001 0.00000 0.00001 0.00040 D91 0.00605 0.00000 -0.00003 0.00000 -0.00003 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 3.14159 0.00000 0.00002 0.00000 0.00002 -3.14158 D94 0.00317 0.00000 0.00001 0.00000 0.00001 0.00318 D95 -0.00400 0.00000 -0.00001 0.00000 -0.00001 -0.00401 D96 3.14076 0.00000 -0.00001 0.00000 -0.00001 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10967 0.00000 0.00001 0.00000 0.00001 -3.10966 D102 0.02719 0.00000 0.00002 0.00000 0.00001 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00001 0.00000 0.00001 3.13863 D105 -0.02212 0.00000 -0.00002 0.00000 -0.00002 -0.02214 D106 3.10874 0.00000 -0.00002 0.00000 -0.00002 3.10873 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00192 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00045 0.00000 0.00001 0.00000 0.00001 -0.00043 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00001 0.00000 0.00001 -3.13727 D113 -3.14042 0.00000 -0.00001 0.00000 -0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00081 0.00000 -0.00002 0.00000 -0.00002 -0.00083 D116 3.14023 0.00000 -0.00001 0.00000 -0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13175 0.00000 0.00001 0.00000 0.00001 3.13176 D122 0.00070 0.00000 0.00001 0.00000 0.00001 0.00071 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.699969D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927687 6.677270 2 9 0 -2.006955 10.812369 2.835650 3 9 0 2.412101 9.469345 -0.000051 4 8 0 1.072979 8.393422 4.471289 5 7 0 1.117241 11.169746 5.084409 6 7 0 2.151837 10.906597 5.914611 7 7 0 2.699542 12.550990 4.462279 8 7 0 -0.511400 7.358187 6.486237 9 7 0 3.789829 4.281879 11.978548 10 6 0 3.071520 11.759427 5.503016 11 6 0 1.463944 12.145417 4.227282 12 6 0 -0.104880 10.396155 5.145339 13 6 0 -0.064479 9.169028 4.193468 14 6 0 -1.365210 8.319475 4.372188 15 6 0 -1.373805 7.104281 3.433550 16 6 0 -1.499406 7.859324 5.800382 17 6 0 -2.209277 7.235636 8.040549 18 6 0 -0.890961 7.007083 7.765334 19 6 0 2.997868 4.744226 11.268402 20 6 0 0.109673 6.428946 8.681391 21 6 0 -0.108401 6.398416 10.064219 22 6 0 0.832827 5.843573 10.916351 23 6 0 2.017515 5.316146 10.389600 24 6 0 2.251280 5.348898 9.010511 25 6 0 1.300589 5.902569 8.167324 26 6 0 0.062494 9.652373 2.751389 27 6 0 1.188018 9.325412 1.997181 28 6 0 1.313315 9.799616 0.701609 29 6 0 0.353021 10.600213 0.105823 30 6 0 -0.775519 10.932556 0.846865 31 6 0 -0.899208 10.457745 2.141304 32 1 0 4.042635 11.816766 5.974034 33 1 0 0.794392 12.524837 3.468884 34 1 0 0.904582 7.946442 5.320441 35 1 0 -2.219795 8.957085 4.135877 36 1 0 -2.757797 7.022009 8.945762 37 1 0 -1.011577 6.825526 10.485842 38 1 0 0.658240 5.825410 11.985905 39 1 0 3.169994 4.940405 8.605400 40 1 0 1.475401 5.924236 7.098170 41 1 0 1.961308 8.705370 2.430197 42 1 0 0.485534 10.953732 -0.909412 43 1 0 -1.558828 11.555840 0.432535 44 1 0 -0.946225 11.045167 4.900752 45 1 0 -0.210247 10.061460 6.177648 46 1 0 -0.494651 6.482332 3.614670 47 1 0 -2.270430 6.502952 3.599953 48 1 0 -1.365079 7.426699 2.389980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904238 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649168 4.244126 4.789962 0.000000 5 N 5.471886 3.865907 5.515411 2.843563 0.000000 6 N 5.993666 5.175368 6.092345 3.092436 1.352358 7 N 7.660626 5.274451 5.430612 4.464433 2.190561 8 N 2.553183 5.243552 7.421306 2.764414 4.375566 9 N 9.348855 12.642887 13.126110 8.980256 10.105177 10 C 7.269008 5.814006 5.996920 4.048285 2.083785 11 C 6.607214 3.969987 5.092220 3.780192 1.344173 12 C 4.096449 3.020891 5.802517 2.419221 1.447666 13 C 4.035584 2.883999 4.879472 1.404478 2.488596 14 C 2.848916 2.997884 5.891244 2.441322 3.846280 15 C 3.717692 3.808974 5.631716 2.953902 5.045657 16 C 1.733256 4.215177 7.178933 2.944302 4.279994 17 C 1.718009 6.318617 9.539279 4.985307 5.939841 18 C 2.539608 6.326724 8.790573 4.077957 5.343034 19 C 8.191605 11.531778 12.233066 7.951262 9.114046 20 C 3.986074 7.607049 9.482228 4.744690 6.035616 21 C 4.704308 8.679844 10.820031 6.054467 7.004734 22 C 6.078622 9.902072 11.610692 6.935289 7.903200 23 C 6.760618 10.171872 11.195964 6.737075 7.951112 24 C 6.292515 9.279600 9.909297 5.591248 7.112144 25 C 4.975494 7.966977 8.981279 4.462828 6.105828 26 C 5.265227 2.373880 3.622785 2.358833 2.976222 27 C 6.429391 3.622419 2.346920 2.646328 3.596881 28 C 7.599754 4.074800 1.344893 4.030587 4.596155 29 C 7.843570 3.614754 2.351570 4.944245 5.068995 30 C 6.923850 2.342252 3.608209 4.795893 4.647104 31 C 5.599981 1.354613 4.065354 3.685075 3.637977 32 H 8.069600 6.888817 6.622591 4.774556 3.125380 33 H 6.765443 3.343811 4.897604 4.260401 2.133173 34 H 4.126963 4.781712 5.735808 0.974274 3.238924 35 H 2.848868 2.275516 6.230793 3.357466 4.114778 36 H 2.453893 7.229389 10.618139 6.047854 6.865108 37 H 4.432345 8.683958 11.343073 6.555801 7.251179 38 H 6.777323 10.756402 12.649800 7.952116 8.740896 39 H 7.114983 9.724750 9.753947 5.780283 7.444183 40 H 4.914959 7.361367 7.989364 3.627579 5.630177 41 H 6.571663 4.511202 2.587079 2.247776 3.718930 42 H 8.877742 4.500886 2.596537 5.987672 6.030887 43 H 7.363206 2.555098 4.506536 5.765312 5.380552 44 H 4.130816 2.333236 6.146498 3.360561 2.075366 45 H 3.542013 3.867942 6.737304 2.709369 2.045897 46 H 4.208312 4.652221 5.517035 2.616014 5.170124 47 H 3.467237 4.384592 6.609510 3.938463 5.954737 48 H 4.613209 3.474678 4.914442 3.348212 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473344 6.432089 0.000000 9 N 9.129142 11.227699 7.624285 0.000000 10 C 1.320055 1.359439 5.759770 9.917772 0.000000 11 C 2.203395 1.321520 5.649994 11.283930 2.088249 12 C 2.438259 3.602038 3.345521 9.962222 3.475049 13 C 3.300536 4.376042 2.955617 9.967316 4.273122 14 C 4.630539 5.868224 2.474321 10.036599 5.726832 15 C 5.748341 6.878741 3.182311 10.375261 6.761212 16 C 4.757152 6.436879 1.302955 8.885036 6.016028 17 C 6.083986 8.071773 2.305144 7.760270 7.402066 18 C 5.281099 7.384904 1.379649 6.862048 6.588180 19 C 8.206927 10.361365 6.482041 1.159860 9.080646 20 C 5.645783 7.873231 2.463316 5.387456 6.876673 21 C 6.530821 8.781825 3.726328 4.831209 7.723788 22 C 7.238191 9.493637 4.871028 3.508705 8.325459 23 C 7.162172 9.377701 5.079526 2.595296 8.155090 24 C 6.362586 8.529800 4.247541 3.509260 7.353243 25 C 5.553345 7.738601 2.868481 4.832016 6.673644 26 C 3.993045 4.275880 4.420604 11.308214 4.589702 27 C 4.333054 4.331947 5.187448 11.481913 4.665071 28 C 5.394806 4.861515 6.538508 12.796402 5.475916 29 C 6.088648 5.318872 7.208858 13.881447 6.153349 30 C 5.852533 5.269401 6.681945 13.747300 6.096160 31 C 4.873212 4.766508 5.351271 12.525963 5.363036 32 H 2.099299 2.151369 6.393788 9.638082 1.080838 33 H 3.231555 2.148748 6.124034 12.220204 3.147835 34 H 3.266681 5.015994 1.926169 8.129210 4.389511 35 H 5.106434 6.101031 3.316516 10.930719 6.141678 36 H 6.955747 8.969605 3.347922 7.718647 8.262964 37 H 6.896266 9.101465 4.065802 5.634875 8.114408 38 H 8.056668 10.295888 5.827848 3.491332 9.113963 39 H 6.623626 8.678006 4.887656 3.492274 7.492232 40 H 5.165491 7.236043 2.525482 5.645530 6.256322 41 H 4.125875 4.411705 4.937677 10.680907 4.472365 42 H 7.024677 6.025622 8.283565 14.883934 6.961013 43 H 6.651595 5.946669 7.440746 14.657048 6.869596 44 H 3.262683 3.968801 4.036911 10.875084 4.124944 45 H 2.522476 4.196085 2.737445 9.113430 3.756090 46 H 5.645153 6.910133 3.002215 9.651591 6.643129 47 H 6.656289 7.875468 3.486581 10.576425 7.732309 48 H 6.074653 6.861044 4.184828 11.331531 6.938799 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346059 1.553554 0.000000 14 C 4.760561 2.549272 1.563835 0.000000 15 C 5.839168 3.921329 2.560271 1.535517 0.000000 16 C 5.443039 2.968045 2.521212 1.506481 2.487520 17 C 7.220769 4.774893 4.810217 3.917145 4.683983 18 C 6.668273 4.355239 4.256208 3.668886 4.359695 19 C 10.329952 8.891751 8.888843 8.909355 9.277191 20 C 7.372325 5.318688 5.261162 4.931390 5.495145 21 C 8.340870 6.338557 6.491836 6.137528 6.787139 22 C 9.211688 7.410120 7.553871 7.333998 7.902589 23 C 9.215179 7.603507 7.587585 7.528084 7.942613 24 C 8.348163 6.779811 6.569629 6.589185 6.879324 25 C 7.384021 5.594645 5.322095 5.229816 5.568223 26 C 3.218321 2.512413 1.526217 2.538099 3.003510 27 C 3.605816 3.567768 2.533157 3.629262 3.682325 28 C 4.237434 4.702539 3.806447 4.778961 4.684970 29 C 4.539629 5.064388 4.351027 5.133805 5.126132 30 C 4.232428 4.383418 3.849073 4.427621 4.658817 31 C 3.575476 3.107889 2.562995 3.125092 3.625033 32 H 3.131900 4.461699 5.200896 6.636395 7.615733 33 H 1.080477 2.854905 3.538946 4.812994 5.838215 34 H 4.374845 2.655328 1.924543 2.488030 3.075815 35 H 4.872756 2.750054 2.166478 1.092111 2.154495 36 H 8.144720 5.732892 5.869238 4.953817 5.683897 37 H 8.578986 6.487870 6.781074 6.303467 7.067088 38 H 10.039316 8.262409 8.510239 8.263376 8.882989 39 H 8.601785 7.243067 6.914348 7.064436 7.216404 40 H 6.851658 5.129220 4.619220 4.608385 4.789563 41 H 3.912903 3.807871 2.725421 3.871171 3.833169 42 H 5.363117 6.108968 5.433882 6.185456 6.093992 43 H 4.887214 5.066493 4.698358 5.102197 5.371843 44 H 2.733684 1.090367 2.190348 2.807904 4.226829 45 H 3.309035 1.090314 2.180516 2.761908 4.198672 46 H 6.023448 4.220530 2.781797 2.169516 1.092033 47 H 6.795329 4.715384 3.510903 2.171526 1.092348 48 H 5.800461 4.242377 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613661 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716933 3.034775 2.503546 3.719584 1.400250 22 C 5.972914 4.411630 3.775461 2.453550 2.420880 23 C 6.316440 5.202716 4.266763 1.435436 2.792161 24 C 5.538484 4.939349 3.764799 2.453792 2.421013 25 C 4.155873 3.756634 2.486852 3.720107 1.399863 26 C 3.866641 6.243138 5.748590 10.258939 6.749640 27 C 4.882212 7.240930 6.555029 10.498493 7.364171 28 C 6.137884 8.534793 7.909064 11.834348 8.745690 29 C 6.585739 8.991419 8.551385 12.879866 9.539342 30 C 5.874189 8.214132 7.955368 12.694183 9.079971 31 C 4.527790 6.848311 6.598247 11.451437 7.747374 32 H 6.812174 8.021449 7.119142 8.896218 7.199068 33 H 5.697754 7.609060 7.193436 11.235021 8.049780 34 H 2.452976 4.195277 3.175511 7.072076 3.772354 35 H 2.120051 4.267313 4.329119 9.790051 5.699088 36 H 3.489708 1.079779 2.208781 6.611402 2.940069 37 H 4.822888 2.753567 2.729226 4.584742 2.161139 38 H 6.859514 5.077128 4.648612 2.675375 3.403673 39 H 6.179928 5.875686 4.633380 2.675760 3.403981 40 H 3.778663 4.023021 2.686510 4.593600 2.150938 41 H 4.904129 7.143525 6.283575 9.740584 6.905656 42 H 7.650927 10.059227 9.629226 13.898523 10.611242 43 H 6.517786 8.773204 8.654894 13.585932 9.854570 44 H 3.356328 5.095699 4.951264 9.787987 6.059509 45 H 2.579469 3.930878 3.509037 8.029991 4.423374 46 H 2.771818 4.805810 4.202432 8.590594 5.102913 47 H 2.697427 4.501050 4.416728 9.468536 5.611718 48 H 3.440356 5.716477 5.412514 10.249748 6.538521 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005931 9.042510 8.998180 7.904890 6.702706 27 C 8.679004 9.581282 9.337825 8.132034 7.056855 28 C 10.062202 10.964585 10.698345 9.472408 8.421642 29 C 10.818394 11.820463 11.681094 10.510621 9.378355 30 C 10.293837 11.396450 11.419671 10.343300 9.121410 31 C 8.937343 10.064392 10.147793 9.122055 7.867760 32 H 7.957339 8.390972 8.115195 7.366306 6.878014 33 H 9.046907 10.005276 10.067650 9.182933 8.135479 34 H 5.091753 5.978412 5.818371 4.709293 3.526894 35 H 6.793380 8.061469 8.385719 7.534691 6.162446 36 H 2.942637 4.261985 5.272404 5.281510 4.281309 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390748 2.142440 1.083569 41 H 8.239176 9.026526 8.651133 7.392599 6.419258 42 H 11.896396 12.887320 12.719945 11.529826 10.419487 43 H 11.021438 12.176223 12.282799 11.252764 9.998134 44 H 6.996830 8.149174 8.469527 7.717618 6.493456 45 H 5.341695 6.429143 6.724691 6.024323 4.851578 46 H 6.461649 7.448809 7.319197 6.159537 4.928049 47 H 6.817039 7.974626 8.117530 7.145057 5.828680 48 H 7.844141 8.946289 8.938137 7.824751 6.542665 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559817 5.492817 6.270291 7.037695 7.091142 33 H 3.049840 3.543609 3.918408 3.899892 3.446006 34 H 3.196771 3.609149 4.993489 5.876986 5.634936 35 H 2.758456 4.040158 4.998693 5.055748 4.099515 36 H 7.296789 8.316124 9.604953 10.031214 9.209449 37 H 8.304605 9.118389 10.487209 11.129024 10.480138 38 H 10.013833 10.597419 11.981602 12.807351 12.337618 39 H 8.131952 8.174660 9.461982 10.592996 10.567298 40 H 5.898290 6.137644 7.480698 8.486307 8.320380 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752663 3.992903 4.928461 4.987721 4.059042 45 H 3.461357 4.469140 5.690062 6.121648 5.430984 46 H 3.332391 3.678418 4.770644 5.476085 5.248250 47 H 4.010168 4.742997 5.666712 5.989907 5.425463 48 H 2.668746 3.205886 3.956655 4.270881 3.875541 31 32 33 34 35 31 C 0.000000 32 H 6.399888 0.000000 33 H 2.983892 4.162719 0.000000 34 H 4.434773 5.025333 4.939849 0.000000 35 H 2.823872 7.125632 4.717951 3.490892 0.000000 36 H 7.845973 8.835539 8.537878 5.235509 5.212385 37 H 9.101481 8.415103 9.218534 5.622231 6.806275 38 H 10.990921 9.137455 10.836998 6.999133 8.928237 39 H 9.422525 7.414171 9.463133 4.995928 8.072185 40 H 7.124745 6.525051 7.563295 2.752357 5.623862 41 H 3.367021 5.154754 4.126608 3.169567 4.522647 42 H 3.386795 7.796129 4.661892 6.930402 6.063031 43 H 2.135603 7.883697 3.961819 6.556506 4.572215 44 H 2.821671 5.161010 2.696186 3.633692 2.562636 45 H 4.113852 4.605384 3.796700 2.539871 3.070302 46 H 4.258919 7.389841 6.180191 2.647853 3.061402 47 H 4.432640 8.586482 6.758210 3.889016 2.512478 48 H 3.076705 7.833358 5.640776 3.742873 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726905 2.457379 0.000000 39 H 6.291870 4.957346 4.303482 0.000000 40 H 4.747492 4.298106 4.956559 2.472106 0.000000 41 H 8.219261 8.790067 10.064975 7.332736 5.455344 42 H 11.095139 12.212094 13.878714 11.571433 9.507735 43 H 9.719475 11.124043 13.085624 11.529156 9.238625 44 H 5.985792 7.000205 8.945365 8.242316 6.075924 45 H 4.836397 5.447379 7.241149 6.598879 4.561293 46 H 5.816668 6.899130 8.475746 6.380795 4.040711 47 H 5.393016 7.007441 8.908443 7.556074 5.157876 48 H 6.714293 8.125845 9.936787 8.085789 5.700243 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475717 5.984672 4.538836 0.000000 45 H 4.538504 7.176815 6.087541 1.771950 0.000000 46 H 3.518041 6.435954 6.082675 4.762078 4.411338 47 H 4.911882 6.909353 6.005879 4.906864 4.853024 48 H 3.563911 5.172109 4.573721 4.424107 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319095 0.0729732 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4764026777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4339464341 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000006 -0.000011 0.000016 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3673 3474. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 0.000001978 0.000001215 2 9 0.000000376 0.000001803 0.000001248 3 9 -0.000001497 -0.000000565 -0.000000722 4 8 -0.000000389 -0.000000286 -0.000000524 5 7 0.000001578 -0.000000540 0.000000007 6 7 0.000001814 -0.000001169 -0.000000259 7 7 0.000002098 -0.000001354 -0.000000404 8 7 -0.000000588 0.000000377 0.000000284 9 7 -0.000000105 -0.000003091 -0.000001936 10 6 0.000001956 -0.000001931 -0.000000617 11 6 0.000001716 -0.000000377 -0.000000012 12 6 0.000001105 0.000000226 0.000000384 13 6 -0.000000077 0.000000574 0.000000426 14 6 -0.000000596 0.000001339 0.000000597 15 6 -0.000001724 0.000001266 0.000000469 16 6 -0.000000046 0.000000988 0.000000633 17 6 0.000000358 0.000001221 0.000000817 18 6 0.000000037 0.000000466 0.000000239 19 6 -0.000000230 -0.000002464 -0.000001689 20 6 -0.000000144 -0.000000291 -0.000000215 21 6 0.000000463 -0.000000306 -0.000000158 22 6 0.000000546 -0.000001130 -0.000000531 23 6 0.000000138 -0.000001886 -0.000001107 24 6 -0.000000599 -0.000001732 -0.000001170 25 6 -0.000000533 -0.000001025 -0.000000736 26 6 -0.000000334 0.000000510 0.000000251 27 6 -0.000000914 -0.000000034 -0.000000171 28 6 -0.000001088 0.000000086 -0.000000163 29 6 -0.000000878 0.000000735 0.000000297 30 6 -0.000000363 0.000001312 0.000000821 31 6 -0.000000030 0.000001354 0.000000730 32 1 0.000002252 -0.000002429 -0.000001003 33 1 0.000001722 -0.000000002 0.000000389 34 1 -0.000000473 -0.000000326 -0.000000262 35 1 -0.000000244 0.000001842 0.000001059 36 1 0.000000453 0.000001482 0.000001008 37 1 0.000000925 0.000000151 0.000000294 38 1 0.000000880 -0.000001118 -0.000000504 39 1 -0.000001066 -0.000002219 -0.000001608 40 1 -0.000000989 -0.000000916 -0.000000810 41 1 -0.000001059 -0.000000598 -0.000000596 42 1 -0.000000974 0.000000791 0.000000251 43 1 -0.000000075 0.000001869 0.000001200 44 1 0.000001358 0.000000928 0.000000870 45 1 0.000001266 0.000000292 0.000000403 46 1 -0.000002034 0.000000794 0.000000042 47 1 -0.000002018 0.000001904 0.000000742 48 1 -0.000001927 0.000001504 0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003091 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000223 RMS 0.000000057 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 DE= -3.85D-10 DEPred=-4.70D-10 R= 8.20D-01 Trust test= 8.20D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00001 0.00101 0.00212 0.00382 0.00580 Eigenvalues --- 0.00665 0.00760 0.00937 0.01217 0.01287 Eigenvalues --- 0.01508 0.01597 0.01692 0.01819 0.01881 Eigenvalues --- 0.01897 0.01938 0.02002 0.02088 0.02140 Eigenvalues --- 0.02186 0.02197 0.02233 0.02281 0.02321 Eigenvalues --- 0.02366 0.02416 0.02675 0.02874 0.02952 Eigenvalues --- 0.03226 0.03583 0.03671 0.04054 0.04216 Eigenvalues --- 0.04853 0.04945 0.05092 0.05308 0.05374 Eigenvalues --- 0.05554 0.05601 0.05835 0.06522 0.07237 Eigenvalues --- 0.07460 0.08392 0.08482 0.09329 0.10853 Eigenvalues --- 0.11577 0.12062 0.13306 0.13376 0.13568 Eigenvalues --- 0.13911 0.13978 0.14653 0.14800 0.15315 Eigenvalues --- 0.15459 0.15488 0.15618 0.15780 0.16172 Eigenvalues --- 0.16478 0.16738 0.17167 0.18161 0.18920 Eigenvalues --- 0.20239 0.20554 0.21148 0.21715 0.22278 Eigenvalues --- 0.22411 0.22588 0.22822 0.23193 0.23722 Eigenvalues --- 0.24375 0.24622 0.24907 0.25773 0.26783 Eigenvalues --- 0.27409 0.27877 0.28840 0.29281 0.29488 Eigenvalues --- 0.31317 0.31855 0.32937 0.33609 0.34030 Eigenvalues --- 0.34248 0.34466 0.34607 0.34726 0.35201 Eigenvalues --- 0.35229 0.35298 0.35357 0.35554 0.35595 Eigenvalues --- 0.35708 0.35808 0.35865 0.36095 0.36318 Eigenvalues --- 0.37014 0.37593 0.37824 0.38745 0.39712 Eigenvalues --- 0.40773 0.41633 0.42480 0.42782 0.44034 Eigenvalues --- 0.44550 0.45355 0.46147 0.47021 0.47496 Eigenvalues --- 0.48147 0.48554 0.48918 0.49355 0.50104 Eigenvalues --- 0.50427 0.50994 0.54513 0.57059 0.58487 Eigenvalues --- 0.61007 0.64723 1.25806 Eigenvalue 1 is 8.16D-06 Eigenvector: D17 D63 D65 D19 D67 1 0.24258 0.24053 0.23808 0.23219 0.22829 D75 D73 D18 D76 D74 1 -0.22563 -0.21238 0.20891 -0.18300 -0.16975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 205 204 203 202 201 RFO step: Lambda=-1.70453907D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.62883 0.03046 0.01712 0.15442 0.16916 Iteration 1 RMS(Cart)= 0.00001428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00001 0.00001 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84896 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58259 0.00000 0.00000 0.00000 0.00000 -1.58259 D15 2.55897 0.00000 0.00000 0.00001 0.00000 2.55898 D16 0.51527 0.00000 0.00000 0.00000 0.00000 0.51528 D17 1.48601 0.00000 0.00000 0.00000 0.00000 1.48601 D18 -0.65561 0.00000 0.00000 0.00000 0.00000 -0.65561 D19 -2.69932 0.00000 0.00000 0.00000 0.00000 -2.69931 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00000 0.00001 0.00000 0.95272 D31 3.07485 0.00000 0.00000 0.00001 0.00000 3.07485 D32 -1.09202 0.00000 0.00000 0.00000 0.00000 -1.09202 D33 3.07681 0.00000 0.00000 0.00001 0.00000 3.07681 D34 -1.08424 0.00000 0.00000 0.00000 0.00000 -1.08424 D35 1.03207 0.00000 0.00000 0.00000 0.00000 1.03207 D36 -1.11122 0.00000 0.00000 0.00001 0.00000 -1.11122 D37 1.01091 0.00000 0.00000 0.00000 0.00000 1.01091 D38 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36970 0.00000 0.00000 -0.00002 -0.00002 2.36968 D64 -0.78749 0.00000 0.00000 -0.00001 -0.00001 -0.78750 D65 -1.76455 0.00000 0.00000 -0.00002 -0.00002 -1.76456 D66 1.36145 0.00000 0.00000 -0.00001 -0.00001 1.36144 D67 0.30967 0.00000 0.00000 -0.00002 -0.00002 0.30965 D68 -2.84752 0.00000 0.00000 -0.00001 -0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 0.00001 0.00001 2.83197 D74 -0.30741 0.00000 0.00000 0.00001 0.00001 -0.30741 D75 -0.32082 0.00000 0.00000 0.00001 0.00001 -0.32081 D76 2.82299 0.00000 0.00000 0.00001 0.00001 2.82300 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02213 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.808064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927712 6.677281 2 9 0 -2.006958 10.812359 2.835645 3 9 0 2.412110 9.469351 -0.000045 4 8 0 1.072983 8.393431 4.471296 5 7 0 1.117234 11.169758 5.084403 6 7 0 2.151835 10.906613 5.914601 7 7 0 2.699528 12.551008 4.462265 8 7 0 -0.511397 7.358186 6.486239 9 7 0 3.789808 4.281831 11.978546 10 6 0 3.071513 11.759446 5.503001 11 6 0 1.463930 12.145429 4.227275 12 6 0 -0.104883 10.396160 5.145338 13 6 0 -0.064477 9.169032 4.193471 14 6 0 -1.365205 8.319474 4.372190 15 6 0 -1.373794 7.104278 3.433556 16 6 0 -1.499401 7.859329 5.800385 17 6 0 -2.209269 7.235657 8.040558 18 6 0 -0.890956 7.007090 7.765339 19 6 0 2.997856 4.744195 11.268399 20 6 0 0.109676 6.428947 8.681394 21 6 0 -0.108398 6.398415 10.064221 22 6 0 0.832826 5.843563 10.916352 23 6 0 2.017511 5.316130 10.389599 24 6 0 2.251276 5.348884 9.010510 25 6 0 1.300588 5.902563 8.167325 26 6 0 0.062497 9.652374 2.751390 27 6 0 1.188024 9.325418 1.997186 28 6 0 1.313320 9.799616 0.701611 29 6 0 0.353021 10.600205 0.105821 30 6 0 -0.775521 10.932544 0.846861 31 6 0 -0.899208 10.457738 2.141301 32 1 0 4.042630 11.816789 5.974014 33 1 0 0.794372 12.524846 3.468878 34 1 0 0.904585 7.946449 5.320447 35 1 0 -2.219793 8.957080 4.135876 36 1 0 -2.757788 7.022038 8.945775 37 1 0 -1.011572 6.825529 10.485846 38 1 0 0.658238 5.825397 11.985906 39 1 0 3.169985 4.940384 8.605398 40 1 0 1.475400 5.924230 7.098170 41 1 0 1.961318 8.705382 2.430205 42 1 0 0.485533 10.953720 -0.909415 43 1 0 -1.558834 11.555820 0.432527 44 1 0 -0.946231 11.045168 4.900750 45 1 0 -0.210247 10.061468 6.177648 46 1 0 -0.494638 6.482333 3.614677 47 1 0 -2.270416 6.502945 3.599960 48 1 0 -1.365069 7.426693 2.389984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904228 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649163 4.244126 4.789964 0.000000 5 N 5.471871 3.865906 5.515406 2.843563 0.000000 6 N 5.993654 5.175366 6.092332 3.092433 1.352358 7 N 7.660611 5.274448 5.430601 4.464434 2.190561 8 N 2.553182 5.243553 7.421306 2.764415 4.375576 9 N 9.348853 12.642900 13.126121 8.980267 10.105216 10 C 7.268995 5.814003 5.996905 4.048283 2.083785 11 C 6.607197 3.969984 5.092217 3.780196 1.344173 12 C 4.096433 3.020892 5.802516 2.419221 1.447666 13 C 4.035577 2.883998 4.879472 1.404478 2.488596 14 C 2.848917 2.997881 5.891245 2.441322 3.846280 15 C 3.717703 3.808971 5.631718 2.953902 5.045656 16 C 1.733256 4.215174 7.178933 2.944300 4.279994 17 C 1.718008 6.318612 9.539278 4.985304 5.939834 18 C 2.539608 6.326723 8.790572 4.077955 5.343037 19 C 8.191604 11.531788 12.233071 7.951269 9.114077 20 C 3.986073 7.607051 9.482227 4.744690 6.035628 21 C 4.704306 8.679847 10.820031 6.054467 7.004747 22 C 6.078620 9.902077 11.610693 6.935290 7.903219 23 C 6.760617 10.171878 11.195966 6.737079 7.951136 24 C 6.292515 9.279605 9.909299 5.591252 7.112168 25 C 4.975494 7.966980 8.981280 4.462831 6.105847 26 C 5.265222 2.373880 3.622785 2.358834 2.976218 27 C 6.429389 3.622419 2.346920 2.646329 3.596876 28 C 7.599752 4.074799 1.344893 4.030588 4.596151 29 C 7.843566 3.614754 2.351570 4.944245 5.068993 30 C 6.923843 2.342252 3.608209 4.795893 4.647102 31 C 5.599974 1.354613 4.065354 3.685075 3.637975 32 H 8.069589 6.888814 6.622571 4.774552 3.125380 33 H 6.765424 3.343807 4.897607 4.260406 2.133173 34 H 4.126958 4.781711 5.735808 0.974273 3.238928 35 H 2.848866 2.275513 6.230793 3.357466 4.114778 36 H 2.453893 7.229382 10.618139 6.047850 6.865098 37 H 4.432343 8.683962 11.343073 6.555800 7.251188 38 H 6.777321 10.756409 12.649802 7.952118 8.740916 39 H 7.114983 9.724756 9.753951 5.780290 7.444212 40 H 4.914961 7.361368 7.989366 3.627584 5.630196 41 H 6.571663 4.511202 2.587079 2.247777 3.718924 42 H 8.877737 4.500885 2.596537 5.987673 6.030886 43 H 7.363198 2.555098 4.506536 5.765312 5.380552 44 H 4.130796 2.333238 6.146499 3.360561 2.075365 45 H 3.541996 3.867944 6.737303 2.709367 2.045898 46 H 4.208325 4.652217 5.517035 2.616013 5.170124 47 H 3.467254 4.384591 6.609512 3.938462 5.954737 48 H 4.613218 3.474675 4.914445 3.348214 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473356 6.432099 0.000000 9 N 9.129190 11.227755 7.624287 0.000000 10 C 1.320055 1.359439 5.759782 9.917830 0.000000 11 C 2.203395 1.321520 5.650003 11.283975 2.088249 12 C 2.438259 3.602038 3.345528 9.962247 3.475049 13 C 3.300533 4.376041 2.955619 9.967328 4.273119 14 C 4.630539 5.868223 2.474321 10.036601 5.726832 15 C 5.748339 6.878739 3.182306 10.375251 6.761209 16 C 4.757154 6.436880 1.302954 8.885037 6.016029 17 C 6.083982 8.071767 2.305144 7.760267 7.402062 18 C 5.281107 7.384910 1.379649 6.862047 6.588188 19 C 8.206967 10.361409 6.482042 1.159860 9.080693 20 C 5.645799 7.873246 2.463315 5.387456 6.876690 21 C 6.530839 8.781843 3.726329 4.831208 7.723808 22 C 7.238216 9.493663 4.871029 3.508704 8.325489 23 C 7.162203 9.377734 5.079527 2.595296 8.155126 24 C 6.362617 8.529833 4.247540 3.509262 7.353279 25 C 5.553369 7.738625 2.868480 4.832017 6.673670 26 C 3.993038 4.275874 4.420605 11.308226 4.589694 27 C 4.333043 4.331938 5.187449 11.481925 4.665058 28 C 5.394795 4.861506 6.538508 12.796413 5.475903 29 C 6.088641 5.318865 7.208858 13.881460 6.153339 30 C 5.852528 5.269396 6.681944 13.747313 6.096153 31 C 4.873207 4.766503 5.351271 12.525976 5.363031 32 H 2.099299 2.151369 6.393800 9.638149 1.080838 33 H 3.231555 2.148748 6.124041 12.220245 3.147835 34 H 3.266684 5.016000 1.926170 8.129220 4.389515 35 H 5.106434 6.101029 3.316516 10.930723 6.141677 36 H 6.955741 8.969596 3.347923 7.718642 8.262958 37 H 6.896280 9.101478 4.065804 5.634873 8.114423 38 H 8.056694 10.295915 5.827849 3.491329 9.113994 39 H 6.623663 8.678046 4.887656 3.492277 7.492274 40 H 5.165515 7.236067 2.525481 5.645531 6.256348 41 H 4.125862 4.411695 4.937678 10.680917 4.472350 42 H 7.024670 6.025616 8.283564 14.883947 6.961003 43 H 6.651592 5.946665 7.440745 14.657061 6.869591 44 H 3.262684 3.968801 4.036916 10.875109 4.124944 45 H 2.522478 4.196086 2.737454 9.113455 3.756092 46 H 5.645151 6.910131 3.002210 9.651579 6.643126 47 H 6.656288 7.875466 3.486573 10.576406 7.732307 48 H 6.074651 6.861041 4.184824 11.331523 6.938795 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346059 1.553553 0.000000 14 C 4.760560 2.549273 1.563836 0.000000 15 C 5.839167 3.921329 2.560272 1.535517 0.000000 16 C 5.443038 2.968043 2.521211 1.506480 2.487521 17 C 7.220761 4.774885 4.810214 3.917145 4.683989 18 C 6.668277 4.355240 4.256208 3.668886 4.359693 19 C 10.329987 8.891771 8.888851 8.909356 9.277181 20 C 7.372337 5.318694 5.261164 4.931389 5.495140 21 C 8.340883 6.338564 6.491838 6.137528 6.787135 22 C 9.211708 7.410131 7.553875 7.333998 7.902583 23 C 9.215206 7.603522 7.587591 7.528084 7.942604 24 C 8.348190 6.779826 6.569635 6.589184 6.879313 25 C 7.384040 5.594656 5.322099 5.229814 5.568214 26 C 3.218318 2.512413 1.526217 2.538099 3.003510 27 C 3.605813 3.567767 2.533157 3.629263 3.682327 28 C 4.237431 4.702539 3.806448 4.778961 4.684971 29 C 4.539627 5.064389 4.351027 5.133803 5.126130 30 C 4.232426 4.383420 3.849072 4.427619 4.658813 31 C 3.575473 3.107890 2.562994 3.125091 3.625031 32 H 3.131900 4.461699 5.200892 6.636394 7.615730 33 H 1.080477 2.854905 3.538947 4.812993 5.838215 34 H 4.374852 2.655330 1.924543 2.488028 3.075813 35 H 4.872754 2.750055 2.166478 1.092111 2.154494 36 H 8.144709 5.732881 5.869234 4.953817 5.683904 37 H 8.578996 6.487875 6.781076 6.303469 7.067086 38 H 10.039338 8.262421 8.510244 8.263377 8.882983 39 H 8.601818 7.243085 6.914355 7.064435 7.216392 40 H 6.851678 5.129231 4.619225 4.608383 4.789553 41 H 3.912899 3.807869 2.725421 3.871174 3.833173 42 H 5.363116 6.108969 5.433882 6.185454 6.093989 43 H 4.887213 5.066495 4.698357 5.102194 5.371838 44 H 2.733682 1.090367 2.190348 2.807903 4.226829 45 H 3.309036 1.090314 2.180516 2.761910 4.198673 46 H 6.023448 4.220530 2.781796 2.169516 1.092033 47 H 6.795329 4.715385 3.510903 2.171526 1.092348 48 H 5.800460 4.242379 2.824862 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613659 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716933 3.034772 2.503546 3.719584 1.400250 22 C 5.972915 4.411627 3.775460 2.453550 2.420880 23 C 6.316440 5.202715 4.266763 1.435436 2.792160 24 C 5.538484 4.939349 3.764799 2.453792 2.421012 25 C 4.155872 3.756634 2.486852 3.720107 1.399863 26 C 3.866640 6.243136 5.748590 10.258947 6.749641 27 C 4.882213 7.240929 6.555028 10.498500 7.364171 28 C 6.137883 8.534791 7.909064 11.834355 8.745690 29 C 6.585737 8.991416 8.551384 12.879874 9.539342 30 C 5.874186 8.214128 7.955367 12.694192 9.079971 31 C 4.527787 6.848306 6.598245 11.451445 7.747375 32 H 6.812176 8.021447 7.119151 8.896272 7.199088 33 H 5.697752 7.609050 7.193437 11.235053 8.049790 34 H 2.452974 4.195273 3.175509 7.072082 3.772354 35 H 2.120050 4.267312 4.329119 9.790053 5.699089 36 H 3.489709 1.079779 2.208781 6.611399 2.940069 37 H 4.822890 2.753564 2.729226 4.584742 2.161139 38 H 6.859515 5.077124 4.648611 2.675375 3.403673 39 H 6.179927 5.875687 4.633380 2.675761 3.403981 40 H 3.778663 4.023023 2.686510 4.593600 2.150939 41 H 4.904130 7.143525 6.283575 9.740590 6.905657 42 H 7.650925 10.059224 9.629225 13.898530 10.611242 43 H 6.517783 8.773199 8.654891 13.585941 9.854571 44 H 3.356324 5.095688 4.951263 9.788005 6.059513 45 H 2.579470 3.930869 3.509039 8.030011 4.423382 46 H 2.771820 4.805817 4.202432 8.590582 5.102907 47 H 2.697427 4.501058 4.416725 9.468519 5.611710 48 H 3.440357 5.716481 5.412512 10.249740 6.538517 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005932 9.042514 8.998185 7.904894 6.702709 27 C 8.679005 9.581284 9.337828 8.132038 7.056857 28 C 10.062203 10.964587 10.698348 9.472411 8.421643 29 C 10.818395 11.820466 11.681098 10.510624 9.378356 30 C 10.293839 11.396454 11.419676 10.343303 9.121411 31 C 8.937346 10.064396 10.147798 9.122059 7.867762 32 H 7.957362 8.391006 8.115237 7.366346 6.878043 33 H 9.046917 10.005293 10.067673 9.182956 8.135496 34 H 5.091752 5.978414 5.818375 4.709297 3.526897 35 H 6.793381 8.061471 8.385720 7.534692 6.162445 36 H 2.942634 4.261981 5.272403 5.281510 4.281311 37 H 1.084397 2.133400 3.385689 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408492 3.873000 39 H 3.873218 3.408601 2.157025 1.083982 2.147637 40 H 3.395692 3.872715 3.390748 2.142440 1.083569 41 H 8.239176 9.026527 8.651135 7.392602 6.419260 42 H 11.896397 12.887323 12.719949 11.529829 10.419487 43 H 11.021440 12.176227 12.282804 11.252768 9.998135 44 H 6.996836 8.149184 8.469540 7.717631 6.493465 45 H 5.341703 6.429156 6.724706 6.024338 4.851590 46 H 6.461644 7.448801 7.319186 6.159525 4.928039 47 H 6.817032 7.974615 8.117515 7.145041 5.828667 48 H 7.844138 8.946284 8.938130 7.824743 6.542657 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559807 5.492801 6.270275 7.037682 7.091133 33 H 3.049840 3.543611 3.918412 3.899895 3.446007 34 H 3.196771 3.609149 4.993490 5.876986 5.634935 35 H 2.758456 4.040159 4.998693 5.055747 4.099512 36 H 7.296785 8.316122 9.604952 10.031211 9.209443 37 H 8.304607 9.118390 10.487210 11.129026 10.480140 38 H 10.013837 10.597422 11.981605 12.807355 12.337623 39 H 8.131958 8.174666 9.461986 10.593000 10.567303 40 H 5.898292 6.137647 7.480699 8.486308 8.320380 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868860 3.377266 2.162204 1.083386 44 H 2.752663 3.992903 4.928462 4.987724 4.059045 45 H 3.461357 4.469138 5.690062 6.121649 5.430985 46 H 3.332390 3.678418 4.770643 5.476081 5.248246 47 H 4.010169 4.743000 5.666713 5.989905 5.425460 48 H 2.668748 3.205890 3.956657 4.270879 3.875537 31 32 33 34 35 31 C 0.000000 32 H 6.399881 0.000000 33 H 2.983892 4.162719 0.000000 34 H 4.434773 5.025336 4.939856 0.000000 35 H 2.823871 7.125631 4.717947 3.490891 0.000000 36 H 7.845968 8.835535 8.537865 5.235505 5.212384 37 H 9.101483 8.415121 9.218541 5.622230 6.806278 38 H 10.990926 9.137490 10.837016 6.999135 8.928239 39 H 9.422530 7.414218 9.463162 4.995935 8.072185 40 H 7.124746 6.525079 7.563312 2.752363 5.623861 41 H 3.367020 5.154735 4.126610 3.169568 4.522649 42 H 3.386795 7.796116 4.661896 6.930402 6.063030 43 H 2.135603 7.883691 3.961820 6.556505 4.572211 44 H 2.821674 5.161011 2.696183 3.633693 2.562636 45 H 4.113854 4.605387 3.796699 2.539872 3.070305 46 H 4.258915 7.389837 6.180192 2.647850 3.061402 47 H 4.432638 8.586479 6.758210 3.889012 2.512479 48 H 3.076703 7.833353 5.640777 3.742872 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.726899 2.457378 0.000000 39 H 6.291871 4.957346 4.303482 0.000000 40 H 4.747494 4.298106 4.956559 2.472106 0.000000 41 H 8.219261 8.790067 10.064976 7.332741 5.455348 42 H 11.095135 12.212096 13.878719 11.571437 9.507736 43 H 9.719468 11.124045 13.085630 11.529161 9.238625 44 H 5.985778 7.000209 8.945377 8.242332 6.075933 45 H 4.836385 5.447385 7.241162 6.598898 4.561306 46 H 5.816677 6.899128 8.475739 6.380780 4.040699 47 H 5.393026 7.007438 8.908433 7.556056 5.157861 48 H 6.714299 8.125844 9.936782 8.085779 5.700235 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475716 5.984675 4.538840 0.000000 45 H 4.538501 7.176816 6.087544 1.771950 0.000000 46 H 3.518045 6.435950 6.082670 4.762078 4.411338 47 H 4.911887 6.909350 6.005875 4.906864 4.853026 48 H 3.563918 5.172106 4.573716 4.424108 4.756264 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319100 0.0729730 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4764110602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4339548017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000021 0.000006 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3672 3560. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1619 1400. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000001665 0.000001050 2 9 0.000000243 0.000001849 0.000001312 3 9 -0.000001579 -0.000000583 -0.000000707 4 8 -0.000000342 -0.000000223 -0.000000789 5 7 0.000001606 -0.000000466 0.000000173 6 7 0.000001914 -0.000001199 -0.000000235 7 7 0.000001970 -0.000001388 -0.000000449 8 7 -0.000000220 0.000000188 0.000000281 9 7 0.000000230 -0.000002864 -0.000001960 10 6 0.000001850 -0.000001912 -0.000000586 11 6 0.000001864 -0.000000436 -0.000000098 12 6 0.000001073 0.000000310 0.000000359 13 6 -0.000000095 0.000000426 0.000000497 14 6 -0.000000542 0.000001447 0.000000611 15 6 -0.000001746 0.000001228 0.000000455 16 6 -0.000000449 0.000001374 0.000000756 17 6 0.000000212 0.000001390 0.000000643 18 6 -0.000000151 0.000000450 0.000000466 19 6 -0.000000796 -0.000002573 -0.000001810 20 6 -0.000000170 -0.000000412 -0.000000192 21 6 0.000000398 -0.000000345 0.000000063 22 6 0.000000879 -0.000001269 -0.000000578 23 6 0.000000175 -0.000001936 -0.000000882 24 6 -0.000000609 -0.000001852 -0.000000877 25 6 -0.000000457 -0.000001055 -0.000000899 26 6 -0.000000202 0.000000270 0.000000246 27 6 -0.000000844 -0.000000136 -0.000000329 28 6 -0.000001123 0.000000148 -0.000000103 29 6 -0.000000694 0.000000665 0.000000224 30 6 -0.000000302 0.000001439 0.000000610 31 6 -0.000000212 0.000001458 0.000000854 32 1 0.000002220 -0.000002410 -0.000000990 33 1 0.000001739 0.000000017 0.000000417 34 1 -0.000000493 -0.000000389 -0.000000208 35 1 -0.000000265 0.000001904 0.000001024 36 1 0.000000556 0.000001505 0.000000892 37 1 0.000000991 0.000000184 0.000000192 38 1 0.000000930 -0.000001082 -0.000000606 39 1 -0.000001029 -0.000002120 -0.000001617 40 1 -0.000001027 -0.000000840 -0.000000838 41 1 -0.000001090 -0.000000670 -0.000000587 42 1 -0.000000981 0.000000803 0.000000330 43 1 -0.000000078 0.000001939 0.000001220 44 1 0.000001302 0.000000949 0.000000861 45 1 0.000001324 0.000000309 0.000000389 46 1 -0.000001976 0.000000768 0.000000079 47 1 -0.000002032 0.000001930 0.000000766 48 1 -0.000001918 0.000001545 0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002864 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 0.000000626 RMS 0.000000112 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 DE= 1.16D-10 DEPred=-4.81D-12 R=-2.41D+01 Trust test=-2.41D+01 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00012 0.00087 0.00314 0.00377 0.00503 Eigenvalues --- 0.00663 0.00797 0.01033 0.01171 0.01244 Eigenvalues --- 0.01451 0.01609 0.01683 0.01767 0.01793 Eigenvalues --- 0.01923 0.02014 0.02062 0.02103 0.02137 Eigenvalues --- 0.02196 0.02210 0.02239 0.02250 0.02365 Eigenvalues --- 0.02436 0.02442 0.02612 0.02820 0.02834 Eigenvalues --- 0.03228 0.03403 0.03760 0.03856 0.04295 Eigenvalues --- 0.04519 0.04827 0.05222 0.05259 0.05418 Eigenvalues --- 0.05574 0.05615 0.06022 0.06443 0.07477 Eigenvalues --- 0.07792 0.08333 0.08670 0.08961 0.10245 Eigenvalues --- 0.11007 0.11968 0.13223 0.13387 0.13520 Eigenvalues --- 0.13941 0.14195 0.14403 0.14849 0.15133 Eigenvalues --- 0.15398 0.15519 0.15668 0.15891 0.16096 Eigenvalues --- 0.16311 0.17266 0.18189 0.18849 0.19751 Eigenvalues --- 0.20051 0.21036 0.21351 0.21667 0.21983 Eigenvalues --- 0.22122 0.22532 0.22985 0.23432 0.23685 Eigenvalues --- 0.24132 0.24324 0.24638 0.25484 0.25826 Eigenvalues --- 0.27791 0.28136 0.28625 0.28905 0.29722 Eigenvalues --- 0.30301 0.31452 0.32284 0.33499 0.34056 Eigenvalues --- 0.34168 0.34248 0.34636 0.34692 0.34739 Eigenvalues --- 0.35230 0.35299 0.35332 0.35477 0.35542 Eigenvalues --- 0.35721 0.35784 0.36019 0.36070 0.36557 Eigenvalues --- 0.36796 0.37411 0.37784 0.38700 0.40246 Eigenvalues --- 0.41475 0.41940 0.42233 0.42581 0.43821 Eigenvalues --- 0.44016 0.45093 0.45653 0.46436 0.47268 Eigenvalues --- 0.48115 0.48740 0.49028 0.49248 0.50027 Eigenvalues --- 0.50272 0.50929 0.52396 0.54187 0.58314 Eigenvalues --- 0.59800 0.64433 1.25919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 206 205 204 203 202 RFO step: Lambda=-7.88025369D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.15202 0.45243 0.01893 0.12739 0.24923 Iteration 1 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00001 0.00001 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10972 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 A85 3.14189 0.00000 -0.00001 -0.00001 -0.00002 3.14188 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84896 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 -0.00001 -0.00001 0.00507 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58259 0.00000 -0.00001 0.00001 0.00000 -1.58258 D15 2.55898 0.00000 -0.00001 0.00001 0.00001 2.55898 D16 0.51528 0.00000 -0.00001 0.00001 0.00001 0.51528 D17 1.48601 0.00000 0.00000 0.00001 0.00001 1.48602 D18 -0.65561 0.00000 -0.00001 0.00002 0.00001 -0.65560 D19 -2.69931 0.00000 -0.00001 0.00002 0.00001 -2.69930 D20 -0.00262 0.00000 0.00000 0.00001 0.00001 -0.00261 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 -0.00001 -0.00001 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13630 0.00000 0.00000 0.00001 0.00001 -3.13629 D30 0.95272 0.00000 -0.00001 0.00001 0.00000 0.95272 D31 3.07485 0.00000 -0.00001 0.00001 0.00000 3.07485 D32 -1.09202 0.00000 -0.00001 0.00001 0.00000 -1.09202 D33 3.07681 0.00000 -0.00001 0.00001 0.00000 3.07681 D34 -1.08424 0.00000 -0.00001 0.00000 0.00000 -1.08424 D35 1.03207 0.00000 -0.00001 0.00000 0.00000 1.03207 D36 -1.11122 0.00000 -0.00001 0.00000 0.00000 -1.11123 D37 1.01091 0.00000 -0.00001 0.00000 0.00000 1.01090 D38 3.12722 0.00000 -0.00001 0.00000 0.00000 3.12721 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 -0.00001 -0.00001 3.12829 D43 -1.02310 0.00000 0.00000 -0.00001 -0.00001 -1.02311 D44 1.04003 0.00000 0.00000 -0.00001 -0.00001 1.04002 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02372 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 -0.00001 -0.00001 -0.02880 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 -0.00001 -0.00001 2.04344 D51 -1.06626 0.00000 0.00000 0.00000 0.00001 -1.06625 D52 -2.13104 0.00000 0.00000 -0.00001 -0.00001 -2.13105 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08917 D57 -1.13154 0.00000 0.00000 -0.00001 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 -0.00001 0.00000 0.96492 D59 3.05543 0.00000 0.00000 -0.00001 -0.00001 3.05543 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08501 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 -0.00001 -0.00001 0.98880 D63 2.36968 0.00000 0.00002 0.00000 0.00001 2.36969 D64 -0.78750 0.00000 0.00001 0.00000 0.00001 -0.78749 D65 -1.76456 0.00000 0.00002 0.00000 0.00001 -1.76455 D66 1.36144 0.00000 0.00001 0.00000 0.00001 1.36145 D67 0.30965 0.00000 0.00002 0.00000 0.00001 0.30966 D68 -2.84753 0.00000 0.00001 0.00000 0.00001 -2.84752 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 -0.00001 -0.00001 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 -0.00001 0.00000 -0.00001 2.83196 D74 -0.30741 0.00000 -0.00001 0.00000 0.00000 -0.30741 D75 -0.32081 0.00000 -0.00001 0.00001 0.00000 -0.32082 D76 2.82300 0.00000 -0.00001 0.00001 0.00000 2.82300 D77 3.13259 0.00000 0.00000 0.00000 0.00001 3.13260 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 -0.00001 3.11185 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13921 0.00000 0.00000 -0.00001 -0.00001 3.13920 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14076 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 -0.00001 -3.13507 D99 3.13840 0.00000 0.00000 -0.00001 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10966 0.00000 0.00000 0.00002 0.00002 -3.10964 D102 0.02720 0.00000 0.00000 0.00001 0.00001 0.02722 D103 0.00176 0.00000 0.00000 0.00000 0.00001 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02213 0.00000 0.00000 -0.00001 -0.00001 -0.02214 D106 3.10873 0.00000 0.00000 -0.00001 -0.00001 3.10871 D107 -3.13280 0.00000 0.00000 0.00001 0.00000 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13916 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 -0.00001 -0.00001 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.790950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927691 6.677280 2 9 0 -2.006954 10.812365 2.835646 3 9 0 2.412119 9.469371 -0.000039 4 8 0 1.072974 8.393411 4.471286 5 7 0 1.117239 11.169748 5.084394 6 7 0 2.151840 10.906600 5.914590 7 7 0 2.699531 12.550997 4.462256 8 7 0 -0.511401 7.358177 6.486239 9 7 0 3.789819 4.281886 11.978573 10 6 0 3.071520 11.759428 5.502987 11 6 0 1.463932 12.145421 4.227268 12 6 0 -0.104879 10.396154 5.145330 13 6 0 -0.064480 9.169021 4.193467 14 6 0 -1.365211 8.319471 4.372194 15 6 0 -1.373814 7.104278 3.433554 16 6 0 -1.499404 7.859319 5.800388 17 6 0 -2.209273 7.235632 8.040555 18 6 0 -0.890958 7.007075 7.765338 19 6 0 2.997865 4.744220 11.268411 20 6 0 0.109675 6.428939 8.681394 21 6 0 -0.108400 6.398408 10.064221 22 6 0 0.832828 5.843569 10.916355 23 6 0 2.017517 5.316140 10.389606 24 6 0 2.251281 5.348890 9.010516 25 6 0 1.300591 5.902563 8.167329 26 6 0 0.062492 9.652367 2.751386 27 6 0 1.188021 9.325413 1.997183 28 6 0 1.313327 9.799631 0.701617 29 6 0 0.353036 10.600233 0.105833 30 6 0 -0.775511 10.932564 0.846868 31 6 0 -0.899206 10.457742 2.141302 32 1 0 4.042638 11.816768 5.973997 33 1 0 0.794370 12.524843 3.468877 34 1 0 0.904579 7.946429 5.320439 35 1 0 -2.219797 8.957083 4.135887 36 1 0 -2.757794 7.022011 8.945770 37 1 0 -1.011576 6.825521 10.485844 38 1 0 0.658241 5.825412 11.985909 39 1 0 3.169992 4.940392 8.605405 40 1 0 1.475407 5.924230 7.098175 41 1 0 1.961310 8.705368 2.430197 42 1 0 0.485556 10.953762 -0.909398 43 1 0 -1.558819 11.555848 0.432537 44 1 0 -0.946226 11.045163 4.900739 45 1 0 -0.210247 10.061469 6.177642 46 1 0 -0.494661 6.482328 3.614664 47 1 0 -2.270440 6.502951 3.599964 48 1 0 -1.365099 7.426702 2.389985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904244 0.000000 3 F 8.727986 5.419683 0.000000 4 O 4.649165 4.244127 4.789964 0.000000 5 N 5.471888 3.865898 5.515384 2.843573 0.000000 6 N 5.993669 5.175360 6.092307 3.092442 1.352358 7 N 7.660626 5.274438 5.430571 4.464448 2.190560 8 N 2.553183 5.243561 7.421316 2.764415 4.375581 9 N 9.348853 12.642897 13.126127 8.980270 10.105198 10 C 7.269010 5.813995 5.996871 4.048292 2.083785 11 C 6.607213 3.969975 5.092193 3.780209 1.344172 12 C 4.096451 3.020888 5.802503 2.419226 1.447664 13 C 4.035585 2.884001 4.879472 1.404478 2.488597 14 C 2.848916 2.997888 5.891258 2.441318 3.846279 15 C 3.717694 3.808972 5.631742 2.953899 5.045657 16 C 1.733257 4.215185 7.178944 2.944299 4.280001 17 C 1.718009 6.318625 9.539288 4.985306 5.939851 18 C 2.539609 6.326732 8.790581 4.077957 5.343048 19 C 8.191604 11.531787 12.233075 7.951270 9.114067 20 C 3.986073 7.607057 9.482234 4.744692 6.035633 21 C 4.704305 8.679851 10.820036 6.054470 7.004752 22 C 6.078619 9.902078 11.610696 6.935292 7.903217 23 C 6.760618 10.171881 11.195971 6.737081 7.951132 24 C 6.292517 9.279609 9.909306 5.591255 7.112164 25 C 4.975496 7.966986 8.981288 4.462832 6.105846 26 C 5.265230 2.373880 3.622786 2.358834 2.976216 27 C 6.429397 3.622419 2.346921 2.646328 3.596867 28 C 7.599764 4.074798 1.344893 4.030587 4.596130 29 C 7.843582 3.614753 2.351570 4.944245 5.068967 30 C 6.923860 2.342251 3.608209 4.795894 4.647083 31 C 5.599987 1.354613 4.065353 3.685076 3.637965 32 H 8.069603 6.888805 6.622536 4.774560 3.125378 33 H 6.765439 3.343797 4.897591 4.260419 2.133172 34 H 4.126961 4.781716 5.735810 0.974274 3.238939 35 H 2.848866 2.275521 6.230808 3.357464 4.114773 36 H 2.453891 7.229395 10.618149 6.047853 6.865116 37 H 4.432339 8.683964 11.343077 6.555802 7.251194 38 H 6.777318 10.756406 12.649801 7.952118 8.740910 39 H 7.114985 9.724760 9.753958 5.780291 7.444205 40 H 4.914965 7.361376 7.989374 3.627582 5.630191 41 H 6.571668 4.511202 2.587079 2.247777 3.718922 42 H 8.877756 4.500885 2.596535 5.987673 6.030856 43 H 7.363217 2.555098 4.506535 5.765313 5.380532 44 H 4.130818 2.333226 6.146481 3.360564 2.075365 45 H 3.542015 3.867938 6.737294 2.709378 2.045896 46 H 4.208320 4.652217 5.517054 2.616012 5.170129 47 H 3.467237 4.384593 6.609541 3.938458 5.954737 48 H 4.613206 3.474666 4.914477 3.348214 5.237579 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473359 6.432105 0.000000 9 N 9.129167 11.227732 7.624289 0.000000 10 C 1.320054 1.359441 5.759785 9.917802 0.000000 11 C 2.203395 1.321520 5.650009 11.283956 2.088250 12 C 2.438257 3.602035 3.345535 9.962236 3.475046 13 C 3.300533 4.376044 2.955622 9.967326 4.273119 14 C 4.630537 5.868224 2.474322 10.036605 5.726830 15 C 5.748341 6.878743 3.182312 10.375276 6.761210 16 C 4.757158 6.436886 1.302953 8.885037 6.016032 17 C 6.083998 8.071783 2.305143 7.760265 7.402078 18 C 5.281116 7.384920 1.379648 6.862047 6.588196 19 C 8.206953 10.361395 6.482043 1.159860 9.080676 20 C 5.645803 7.873251 2.463315 5.387457 6.876694 21 C 6.530844 8.781847 3.726328 4.831203 7.723813 22 C 7.238213 9.493659 4.871028 3.508697 8.325484 23 C 7.162196 9.377728 5.079528 2.595295 8.155117 24 C 6.362609 8.529828 4.247542 3.509267 7.353269 25 C 5.553364 7.738623 2.868482 4.832021 6.673663 26 C 3.993036 4.275874 4.420610 11.308227 4.589690 27 C 4.333033 4.331932 5.187455 11.481928 4.665046 28 C 5.394773 4.861479 6.538516 12.796416 5.475874 29 C 6.088614 5.318828 7.208868 13.881461 6.153304 30 C 5.852509 5.269370 6.681954 13.747313 6.096129 31 C 4.873198 4.766492 5.351278 12.525975 5.363019 32 H 2.099298 2.151370 6.393802 9.638117 1.080837 33 H 3.231555 2.148749 6.124047 12.220228 3.147836 34 H 3.266693 5.016012 1.926170 8.129221 4.389524 35 H 5.106429 6.101026 3.316516 10.930722 6.141672 36 H 6.955759 8.969614 3.347922 7.718641 8.262976 37 H 6.896287 9.101484 4.065801 5.634866 8.114430 38 H 8.056688 10.295908 5.827846 3.491319 9.113986 39 H 6.623651 8.678037 4.887657 3.492288 7.492259 40 H 5.165505 7.236062 2.525484 5.645537 6.256336 41 H 4.125859 4.411700 4.937682 10.680923 4.472346 42 H 7.024638 6.025571 8.283575 14.883948 6.960962 43 H 6.651572 5.946637 7.440756 14.657060 6.869566 44 H 3.262685 3.968797 4.036924 10.875099 4.124944 45 H 2.522479 4.196082 2.737465 9.113446 3.756091 46 H 5.645158 6.910139 3.002222 9.651616 6.643131 47 H 6.656289 7.875469 3.486577 10.576434 7.732308 48 H 6.074651 6.861043 4.184830 11.331552 6.938795 11 12 13 14 15 11 C 0.000000 12 C 2.522686 0.000000 13 C 3.346064 1.553554 0.000000 14 C 4.760562 2.549272 1.563835 0.000000 15 C 5.839170 3.921329 2.560271 1.535517 0.000000 16 C 5.443045 2.968052 2.521215 1.506481 2.487522 17 C 7.220777 4.774903 4.810220 3.917144 4.683984 18 C 6.668287 4.355252 4.256212 3.668886 4.359696 19 C 10.329976 8.891765 8.888850 8.909358 9.277200 20 C 7.372342 5.318701 5.261166 4.931390 5.495148 21 C 8.340888 6.338570 6.491839 6.137526 6.787140 22 C 9.211705 7.410131 7.553874 7.333997 7.902593 23 C 9.215202 7.603521 7.587591 7.528087 7.942621 24 C 8.348187 6.779825 6.569636 6.589188 6.879332 25 C 7.384040 5.594657 5.322101 5.229819 5.568231 26 C 3.218320 2.512410 1.526218 2.538103 3.003512 27 C 3.605808 3.567760 2.533157 3.629269 3.682337 28 C 4.237409 4.702525 3.806447 4.778973 4.684990 29 C 4.539595 5.064373 4.351028 5.133818 5.126153 30 C 4.232403 4.383407 3.849074 4.427632 4.658828 31 C 3.575463 3.107882 2.562996 3.125099 3.625036 32 H 3.131900 4.461696 5.200891 6.636392 7.615732 33 H 1.080477 2.854901 3.538953 4.812995 5.838218 34 H 4.374863 2.655338 1.924545 2.488026 3.075813 35 H 4.872752 2.750051 2.166478 1.092111 2.154494 36 H 8.144726 5.732900 5.869240 4.953815 5.683898 37 H 8.579000 6.487881 6.781076 6.303464 7.067087 38 H 10.039330 8.262418 8.510241 8.263374 8.882991 39 H 8.601812 7.243082 6.914356 7.064441 7.216414 40 H 6.851675 5.129231 4.619226 4.608390 4.789574 41 H 3.912904 3.807866 2.725421 3.871177 3.833180 42 H 5.363079 6.108951 5.433882 6.185471 6.094015 43 H 4.887187 5.066483 4.698360 5.102207 5.371853 44 H 2.733678 1.090368 2.190346 2.807900 4.226823 45 H 3.309032 1.090314 2.180519 2.761909 4.198677 46 H 6.023454 4.220534 2.781797 2.169518 1.092032 47 H 6.795331 4.715384 3.510903 2.171526 1.092348 48 H 5.800460 4.242373 2.824860 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431305 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734891 6.613658 5.702191 0.000000 20 C 3.596570 2.537508 1.474675 4.227597 0.000000 21 C 4.716930 3.034771 2.503545 3.719583 1.400250 22 C 5.972912 4.411626 3.775459 2.453548 2.420880 23 C 6.316440 5.202715 4.266763 1.435435 2.792162 24 C 5.538485 4.939348 3.764799 2.453793 2.421013 25 C 4.155873 3.756633 2.486852 3.720108 1.399863 26 C 3.866646 6.243142 5.748595 10.258948 6.749645 27 C 4.882219 7.240935 6.555033 10.498501 7.364175 28 C 6.137894 8.534800 7.909071 11.834356 8.745696 29 C 6.585750 8.991428 8.551393 12.879874 9.539349 30 C 5.874199 8.214140 7.955376 12.694192 9.079977 31 C 4.527797 6.848317 6.598253 11.451445 7.747380 32 H 6.812178 8.021462 7.119159 8.896252 7.199091 33 H 5.697759 7.609064 7.193446 11.235043 8.049794 34 H 2.452972 4.195275 3.175511 7.072083 3.772356 35 H 2.120051 4.267310 4.329118 9.790052 5.699087 36 H 3.489707 1.079780 2.208782 6.611399 2.940069 37 H 4.822884 2.753563 2.729225 4.584740 2.161139 38 H 6.859510 5.077123 4.648609 2.675373 3.403673 39 H 6.179928 5.875685 4.633380 2.675763 3.403981 40 H 3.778666 4.023023 2.686511 4.593601 2.150938 41 H 4.904134 7.143528 6.283579 9.740593 6.905660 42 H 7.650940 10.059237 9.629236 13.898530 10.611249 43 H 6.517797 8.773214 8.654903 13.585941 9.854578 44 H 3.356334 5.095710 4.951277 9.788002 6.059522 45 H 2.579479 3.930890 3.509055 8.030008 4.423392 46 H 2.771824 4.805817 4.202440 8.590611 5.102923 47 H 2.697424 4.501046 4.416724 9.468540 5.611716 48 H 3.440356 5.716475 5.412515 10.249761 6.538526 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789243 2.426713 1.399144 0.000000 25 C 2.414398 2.789162 2.407568 1.386120 0.000000 26 C 8.005936 9.042515 8.998188 7.904898 6.702713 27 C 8.679008 9.581285 9.337832 8.132042 7.056861 28 C 10.062206 10.964588 10.698351 9.472416 8.421649 29 C 10.818399 11.820467 11.681101 10.510630 9.378363 30 C 10.293843 11.396455 11.419679 10.343309 9.121418 31 C 8.937349 10.064397 10.147800 9.122064 7.867768 32 H 7.957366 8.391000 8.115225 7.366333 6.878034 33 H 9.046920 10.005289 10.067669 9.182955 8.135497 34 H 5.091755 5.978415 5.818377 4.709298 3.526897 35 H 6.793376 8.061466 8.385720 7.534694 6.162448 36 H 2.942635 4.261983 5.272404 5.281511 4.281311 37 H 1.084398 2.133400 3.385690 3.873405 3.401982 38 H 2.146846 1.083861 2.157585 3.408490 3.872998 39 H 3.873217 3.408599 2.157025 1.083981 2.147636 40 H 3.395691 3.872713 3.390748 2.142439 1.083569 41 H 8.239180 9.026530 8.651139 7.392607 6.419264 42 H 11.896401 12.887324 12.719952 11.529835 10.419496 43 H 11.021444 12.176228 12.282807 11.252774 9.998144 44 H 6.996845 8.149187 8.469542 7.717633 6.493469 45 H 5.341711 6.429158 6.724709 6.024342 4.851596 46 H 6.461658 7.448821 7.319212 6.159553 4.928065 47 H 6.817035 7.974624 8.117532 7.145061 5.828684 48 H 7.844143 8.946294 8.938148 7.824765 6.542677 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825211 2.428903 1.384948 0.000000 30 C 2.443019 2.785968 2.380731 1.390394 0.000000 31 C 1.394882 2.378961 2.720498 2.394066 1.384311 32 H 5.559803 5.492790 6.270245 7.037647 7.091109 33 H 3.049845 3.543613 3.918395 3.899867 3.445984 34 H 3.196774 3.609151 4.993491 5.876988 5.634939 35 H 2.758461 4.040167 4.998706 5.055764 4.099528 36 H 7.296792 8.316128 9.604960 10.031223 9.209456 37 H 8.304608 9.118391 10.487212 11.129028 10.480142 38 H 10.013836 10.597420 11.981603 12.807352 12.337620 39 H 8.131961 8.174670 9.461992 10.593006 10.567309 40 H 5.898296 6.137651 7.480706 8.486317 8.320389 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162203 1.083386 44 H 2.752655 3.992892 4.928444 4.987702 4.059025 45 H 3.461356 4.469136 5.690052 6.121636 5.430974 46 H 3.332389 3.678423 4.770657 5.476097 5.248254 47 H 4.010172 4.743011 5.666736 5.989933 5.425479 48 H 2.668747 3.205904 3.956683 4.270906 3.875550 31 32 33 34 35 31 C 0.000000 32 H 6.399869 0.000000 33 H 2.983883 4.162720 0.000000 34 H 4.434776 5.025344 4.939868 0.000000 35 H 2.823881 7.125626 4.717946 3.490889 0.000000 36 H 7.845978 8.835553 8.537879 5.235508 5.212382 37 H 9.101485 8.415128 9.218543 5.622232 6.806270 38 H 10.990923 9.137481 10.837007 6.999134 8.928231 39 H 9.422534 7.414200 9.463159 4.995934 8.072189 40 H 7.124753 6.525064 7.563313 2.752359 5.623867 41 H 3.367021 5.154732 4.126620 3.169569 4.522653 42 H 3.386795 7.796073 4.661862 6.930404 6.063049 43 H 2.135604 7.883665 3.961793 6.556509 4.572228 44 H 2.821659 5.161010 2.696174 3.633700 2.562628 45 H 4.113847 4.605385 3.796693 2.539887 3.070298 46 H 4.258917 7.389844 6.180197 2.647854 3.061402 47 H 4.432646 8.586480 6.758212 3.889011 2.512478 48 H 3.076703 7.833354 5.640776 3.742875 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726900 2.457377 0.000000 39 H 6.291870 4.957345 4.303481 0.000000 40 H 4.747496 4.298105 4.956557 2.472104 0.000000 41 H 8.219265 8.790070 10.064977 7.332745 5.455350 42 H 11.095149 12.212098 13.878715 11.571443 9.507746 43 H 9.719483 11.124048 13.085627 11.529167 9.238635 44 H 5.985801 7.000218 8.945376 8.242332 6.075935 45 H 4.836406 5.447393 7.241160 6.598899 4.561310 46 H 5.816677 6.899138 8.475757 6.380811 4.040729 47 H 5.393013 7.007435 8.908440 7.556079 5.157884 48 H 6.714291 8.125844 9.936790 8.085805 5.700259 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475710 5.984651 4.538821 0.000000 45 H 4.538503 7.176801 6.087532 1.771949 0.000000 46 H 3.518048 6.435969 6.082678 4.762076 4.411349 47 H 4.911894 6.909384 6.005895 4.906858 4.853027 48 H 3.563930 5.172137 4.573727 4.424093 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319101 0.0729731 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 3126.4760300086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4335737557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000036 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3666 3665. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000695 0.000001584 0.000000987 2 9 0.000000032 0.000001464 0.000001343 3 9 -0.000001804 -0.000000552 -0.000000393 4 8 0.000000426 0.000000016 -0.000000054 5 7 0.000001777 -0.000000524 0.000000769 6 7 0.000002028 -0.000002110 -0.000000850 7 7 0.000003029 -0.000002155 -0.000000123 8 7 0.000000644 0.000000179 0.000000276 9 7 0.000000481 -0.000004037 -0.000002139 10 6 0.000001085 -0.000000143 -0.000000932 11 6 0.000001715 0.000000025 -0.000000454 12 6 -0.000000689 -0.000000044 0.000000684 13 6 -0.000000903 0.000000286 0.000000253 14 6 -0.000000909 0.000001284 0.000000198 15 6 -0.000002575 0.000001917 0.000000476 16 6 -0.000001222 0.000002110 -0.000000454 17 6 -0.000000874 0.000001842 0.000001374 18 6 -0.000000261 0.000000327 0.000000450 19 6 -0.000000247 -0.000001400 -0.000000735 20 6 0.000000401 -0.000000570 0.000000133 21 6 0.000000484 0.000000265 0.000000283 22 6 0.000000241 -0.000001181 -0.000000435 23 6 -0.000000615 -0.000001985 -0.000001816 24 6 -0.000000717 -0.000001663 -0.000001214 25 6 -0.000000416 -0.000001293 -0.000001166 26 6 0.000000119 0.000000165 0.000000883 27 6 -0.000000670 0.000000101 -0.000000339 28 6 -0.000000988 0.000000085 -0.000000682 29 6 -0.000000696 0.000000125 -0.000000199 30 6 -0.000000026 0.000001498 0.000000654 31 6 -0.000000381 0.000001713 0.000001011 32 1 0.000002642 -0.000002356 -0.000000921 33 1 0.000002052 -0.000000084 0.000000488 34 1 -0.000000628 0.000000077 -0.000000689 35 1 -0.000000234 0.000001789 0.000001126 36 1 0.000000880 0.000001389 0.000000819 37 1 0.000001079 -0.000000077 0.000000181 38 1 0.000000890 -0.000001289 -0.000000341 39 1 -0.000000672 -0.000002195 -0.000001703 40 1 -0.000001101 -0.000000997 -0.000000821 41 1 -0.000001046 -0.000000577 -0.000000458 42 1 -0.000001049 0.000000763 0.000000434 43 1 -0.000000204 0.000001989 0.000001316 44 1 0.000002073 0.000000434 0.000001103 45 1 0.000001394 0.000000016 0.000000365 46 1 -0.000001645 0.000000666 0.000000124 47 1 -0.000001788 0.000001982 0.000000589 48 1 -0.000001811 0.000001143 0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004037 RMS 0.000001173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001450 RMS 0.000000321 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 DE= 2.62D-10 DEPred=-1.79D-11 R=-1.47D+01 Trust test=-1.47D+01 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00054 0.00286 0.00329 0.00454 0.00548 Eigenvalues --- 0.00741 0.00781 0.01056 0.01215 0.01348 Eigenvalues --- 0.01547 0.01631 0.01714 0.01824 0.01895 Eigenvalues --- 0.01923 0.01999 0.02051 0.02131 0.02171 Eigenvalues --- 0.02210 0.02215 0.02261 0.02282 0.02397 Eigenvalues --- 0.02454 0.02606 0.02718 0.02794 0.02849 Eigenvalues --- 0.02941 0.03418 0.03723 0.04235 0.04781 Eigenvalues --- 0.04798 0.05119 0.05378 0.05443 0.05554 Eigenvalues --- 0.05622 0.05752 0.06561 0.06987 0.07238 Eigenvalues --- 0.07656 0.08238 0.08658 0.09204 0.10694 Eigenvalues --- 0.11304 0.12320 0.13053 0.13544 0.13877 Eigenvalues --- 0.13909 0.14213 0.14587 0.15064 0.15193 Eigenvalues --- 0.15559 0.15580 0.15812 0.15994 0.16386 Eigenvalues --- 0.16672 0.18028 0.18739 0.18921 0.20155 Eigenvalues --- 0.20481 0.20726 0.21192 0.21581 0.21836 Eigenvalues --- 0.22157 0.22436 0.22883 0.23225 0.23510 Eigenvalues --- 0.24047 0.24447 0.24650 0.24916 0.26127 Eigenvalues --- 0.27488 0.27663 0.28622 0.29349 0.29918 Eigenvalues --- 0.31074 0.31439 0.32371 0.33676 0.33895 Eigenvalues --- 0.34083 0.34320 0.34465 0.34552 0.34939 Eigenvalues --- 0.35199 0.35296 0.35351 0.35484 0.35579 Eigenvalues --- 0.35700 0.35795 0.35856 0.36178 0.36272 Eigenvalues --- 0.36779 0.37095 0.37650 0.38595 0.39909 Eigenvalues --- 0.40234 0.42107 0.42359 0.42751 0.43532 Eigenvalues --- 0.44218 0.45219 0.45665 0.46018 0.46782 Eigenvalues --- 0.47791 0.48374 0.49058 0.49459 0.50031 Eigenvalues --- 0.50690 0.51305 0.52568 0.54135 0.58531 Eigenvalues --- 0.59896 0.62875 1.24961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 207 206 205 204 203 RFO step: Lambda=-5.98995560D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04196 0.22690 0.69275 0.02289 0.01551 Iteration 1 RMS(Cart)= 0.00001257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 -0.00001 0.00000 -0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00001 0.00000 0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10972 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00001 0.00000 0.00001 3.14150 A85 3.14188 0.00000 0.00001 0.00000 0.00001 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26447 D6 -0.84896 0.00000 0.00000 0.00000 0.00000 -0.84896 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.95000 D8 0.00507 0.00000 0.00001 0.00000 0.00001 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58258 0.00000 -0.00001 0.00000 0.00000 -1.58259 D15 2.55898 0.00000 -0.00001 0.00000 -0.00001 2.55898 D16 0.51528 0.00000 -0.00001 0.00000 -0.00001 0.51528 D17 1.48602 0.00000 -0.00001 0.00000 -0.00001 1.48601 D18 -0.65560 0.00000 -0.00001 0.00000 -0.00001 -0.65561 D19 -2.69930 0.00000 -0.00001 0.00000 -0.00001 -2.69931 D20 -0.00261 0.00000 -0.00001 0.00000 -0.00001 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00001 0.00000 0.00001 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13629 0.00000 -0.00001 0.00000 -0.00001 -3.13630 D30 0.95272 0.00000 0.00000 0.00000 0.00000 0.95272 D31 3.07485 0.00000 0.00000 0.00000 0.00000 3.07485 D32 -1.09202 0.00000 0.00000 0.00000 0.00000 -1.09202 D33 3.07681 0.00000 0.00000 0.00000 0.00000 3.07681 D34 -1.08424 0.00000 0.00000 0.00000 0.00000 -1.08424 D35 1.03207 0.00000 0.00000 0.00000 0.00000 1.03207 D36 -1.11123 0.00000 0.00000 0.00000 0.00000 -1.11122 D37 1.01090 0.00000 0.00000 0.00000 0.00000 1.01091 D38 3.12721 0.00000 0.00000 0.00000 0.00000 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00001 0.00000 0.00001 3.12829 D43 -1.02311 0.00000 0.00001 0.00000 0.00001 -1.02310 D44 1.04002 0.00000 0.00001 0.00000 0.00001 1.04003 D45 1.02372 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02880 0.00000 0.00001 0.00000 0.00001 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04344 0.00000 0.00001 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 -0.00001 -1.06626 D52 -2.13105 0.00000 0.00001 0.00000 0.00001 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 -0.00001 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08917 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96492 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00001 0.00000 0.00001 3.05543 D60 3.08501 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00001 0.00000 0.00000 0.98880 D63 2.36969 0.00000 0.00000 0.00000 0.00000 2.36970 D64 -0.78749 0.00000 0.00000 0.00000 0.00000 -0.78749 D65 -1.76455 0.00000 0.00000 0.00000 0.00000 -1.76455 D66 1.36145 0.00000 0.00000 0.00000 0.00000 1.36145 D67 0.30966 0.00000 0.00000 0.00000 0.00000 0.30967 D68 -2.84752 0.00000 0.00000 0.00000 0.00000 -2.84752 D69 -0.01466 0.00000 0.00000 0.00000 0.00001 -0.01466 D70 3.13763 0.00000 0.00001 0.00000 0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 0.00000 0.00000 2.83196 D74 -0.30741 0.00000 0.00000 0.00000 0.00000 -0.30741 D75 -0.32082 0.00000 0.00000 0.00000 0.00000 -0.32082 D76 2.82300 0.00000 -0.00001 0.00000 -0.00001 2.82299 D77 3.13260 0.00000 0.00000 0.00000 -0.00001 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13920 0.00000 0.00001 0.00000 0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14076 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00001 0.00000 0.00001 3.13840 D100 0.00334 0.00000 0.00000 0.00000 0.00001 0.00335 D101 -3.10964 0.00000 -0.00002 0.00000 -0.00002 -3.10966 D102 0.02722 0.00000 -0.00001 0.00000 -0.00001 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00001 0.00000 0.00001 -0.02214 D106 3.10871 0.00000 0.00001 0.00000 0.00001 3.10873 D107 -3.13279 0.00000 0.00000 0.00000 -0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13175 0.00000 0.00001 0.00000 0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.404848D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927692 6.677273 2 9 0 -2.006959 10.812360 2.835644 3 9 0 2.412108 9.469353 -0.000047 4 8 0 1.072981 8.393425 4.471288 5 7 0 1.117239 11.169751 5.084406 6 7 0 2.151838 10.906602 5.914605 7 7 0 2.699537 12.550998 4.462273 8 7 0 -0.511397 7.358190 6.486239 9 7 0 3.789821 4.281861 11.978549 10 6 0 3.071519 11.759433 5.503008 11 6 0 1.463939 12.145423 4.227280 12 6 0 -0.104881 10.396157 5.145337 13 6 0 -0.064478 9.169030 4.193468 14 6 0 -1.365208 8.319476 4.372190 15 6 0 -1.373803 7.104281 3.433553 16 6 0 -1.499403 7.859326 5.800384 17 6 0 -2.209273 7.235642 8.040552 18 6 0 -0.890957 7.007087 7.765337 19 6 0 2.997862 4.744211 11.268402 20 6 0 0.109675 6.428947 8.681394 21 6 0 -0.108400 6.398415 10.064221 22 6 0 0.832826 5.843567 10.916353 23 6 0 2.017512 5.316136 10.389601 24 6 0 2.251278 5.348890 9.010512 25 6 0 1.300589 5.902567 8.167326 26 6 0 0.062494 9.652373 2.751388 27 6 0 1.188021 9.325417 1.997183 28 6 0 1.313318 9.799619 0.701610 29 6 0 0.353022 10.600211 0.105822 30 6 0 -0.775521 10.932550 0.846862 31 6 0 -0.899210 10.457741 2.141301 32 1 0 4.042635 11.816773 5.974024 33 1 0 0.794383 12.524843 3.468883 34 1 0 0.904585 7.946445 5.320441 35 1 0 -2.219794 8.957086 4.135879 36 1 0 -2.757793 7.022017 8.945767 37 1 0 -1.011574 6.825529 10.485845 38 1 0 0.658238 5.825403 11.985907 39 1 0 3.169990 4.940396 8.605401 40 1 0 1.475403 5.924236 7.098172 41 1 0 1.961313 8.705378 2.430201 42 1 0 0.485535 10.953728 -0.909414 43 1 0 -1.558832 11.555829 0.432529 44 1 0 -0.946226 11.045168 4.900750 45 1 0 -0.210247 10.061464 6.177646 46 1 0 -0.494648 6.482334 3.614673 47 1 0 -2.270427 6.502951 3.599960 48 1 0 -1.365080 7.426698 2.389982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904235 0.000000 3 F 8.727975 5.419683 0.000000 4 O 4.649167 4.244127 4.789960 0.000000 5 N 5.471884 3.865912 5.515405 2.843564 0.000000 6 N 5.993665 5.175372 6.092334 3.092435 1.352358 7 N 7.660623 5.274456 5.430603 4.464435 2.190561 8 N 2.553183 5.243553 7.421307 2.764416 4.375568 9 N 9.348854 12.642895 13.126117 8.980265 10.105193 10 C 7.269006 5.814010 5.996908 4.048285 2.083785 11 C 6.607211 3.969992 5.092216 3.780195 1.344173 12 C 4.096446 3.020895 5.802514 2.419222 1.447666 13 C 4.035583 2.884000 4.879471 1.404478 2.488596 14 C 2.848916 2.997881 5.891247 2.441322 3.846279 15 C 3.717692 3.808968 5.631723 2.953902 5.045657 16 C 1.733256 4.215176 7.178934 2.944302 4.279994 17 C 1.718009 6.318616 9.539280 4.985308 5.939840 18 C 2.539609 6.326724 8.790574 4.077959 5.343035 19 C 8.191605 11.531786 12.233071 7.951270 9.114062 20 C 3.986074 7.607052 9.482229 4.744694 6.035622 21 C 4.704309 8.679848 10.820033 6.054471 7.004741 22 C 6.078622 9.902078 11.610695 6.935295 7.903210 23 C 6.760618 10.171879 11.195968 6.737082 7.951125 24 C 6.292515 9.279605 9.909301 5.591255 7.112156 25 C 4.975494 7.966981 8.981282 4.462833 6.105837 26 C 5.265226 2.373880 3.622785 2.358832 2.976221 27 C 6.429392 3.622419 2.346920 2.646326 3.596876 28 C 7.599755 4.074799 1.344893 4.030585 4.596151 29 C 7.843570 3.614754 2.351570 4.944243 5.068994 30 C 6.923849 2.342252 3.608209 4.795892 4.647105 31 C 5.599980 1.354613 4.065354 3.685074 3.637979 32 H 8.069599 6.888821 6.622576 4.774555 3.125380 33 H 6.765439 3.343817 4.897604 4.260405 2.133173 34 H 4.126963 4.781713 5.735806 0.974274 3.238924 35 H 2.848867 2.275512 6.230796 3.357466 4.114776 36 H 2.453893 7.229388 10.618140 6.047855 6.865106 37 H 4.432346 8.683962 11.343074 6.555804 7.251183 38 H 6.777323 10.756408 12.649803 7.952122 8.740907 39 H 7.114983 9.724755 9.753951 5.780289 7.444196 40 H 4.914959 7.361368 7.989367 3.627583 5.630183 41 H 6.571663 4.511202 2.587079 2.247774 3.718924 42 H 8.877742 4.500886 2.596536 5.987671 6.030886 43 H 7.363205 2.555098 4.506536 5.765311 5.380555 44 H 4.130813 2.333241 6.146495 3.360562 2.075365 45 H 3.542010 3.867945 6.737302 2.709370 2.045897 46 H 4.208313 4.652215 5.517038 2.616012 5.170123 47 H 3.467236 4.384587 6.609518 3.938462 5.954737 48 H 4.613208 3.474671 4.914451 3.348214 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473345 6.432091 0.000000 9 N 9.129162 11.227722 7.624287 0.000000 10 C 1.320055 1.359439 5.759772 9.917796 0.000000 11 C 2.203395 1.321520 5.649996 11.283949 2.088249 12 C 2.438259 3.602037 3.345522 9.962234 3.475049 13 C 3.300535 4.376042 2.955618 9.967323 4.273121 14 C 4.630537 5.868223 2.474322 10.036601 5.726831 15 C 5.748340 6.878742 3.182311 10.375260 6.761211 16 C 4.757152 6.436879 1.302954 8.885036 6.016027 17 C 6.083986 8.071772 2.305144 7.760269 7.402066 18 C 5.281101 7.384906 1.379649 6.862047 6.588182 19 C 8.206946 10.361386 6.482042 1.159860 9.080668 20 C 5.645789 7.873237 2.463316 5.387456 6.876680 21 C 6.530829 8.781834 3.726329 4.831209 7.723798 22 C 7.238204 9.493650 4.871029 3.508704 8.325474 23 C 7.162188 9.377718 5.079527 2.595296 8.155108 24 C 6.362600 8.529816 4.247541 3.509261 7.353260 25 C 5.553354 7.738612 2.868482 4.832016 6.673654 26 C 3.993043 4.275879 4.420605 11.308221 4.589699 27 C 4.333046 4.331942 5.187450 11.481920 4.665062 28 C 5.394798 4.861509 6.538509 12.796409 5.475908 29 C 6.088644 5.318869 7.208859 13.881455 6.153344 30 C 5.852532 5.269402 6.681945 13.747308 6.096159 31 C 4.873212 4.766509 5.351271 12.525971 5.363036 32 H 2.099299 2.151369 6.393789 9.638109 1.080838 33 H 3.231555 2.148748 6.124035 12.220222 3.147835 34 H 3.266680 5.015995 1.926171 8.129217 4.389511 35 H 5.106432 6.101029 3.316516 10.930722 6.141676 36 H 6.955747 8.969604 3.347922 7.718645 8.262963 37 H 6.896272 9.101470 4.065803 5.634874 8.114414 38 H 8.056682 10.295901 5.827849 3.491330 9.113978 39 H 6.623642 8.678024 4.887656 3.492276 7.492250 40 H 5.165497 7.236051 2.525482 5.645530 6.256329 41 H 4.125864 4.411698 4.937678 10.680913 4.472354 42 H 7.024673 6.025620 8.283565 14.883942 6.961008 43 H 6.651596 5.946672 7.440746 14.657056 6.869597 44 H 3.262684 3.968800 4.036913 10.875096 4.124944 45 H 2.522477 4.196084 2.737447 9.113442 3.756091 46 H 5.645151 6.910132 3.002216 9.651590 6.643127 47 H 6.656287 7.875468 3.486579 10.576418 7.732308 48 H 6.074654 6.861046 4.184829 11.331532 6.938799 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346060 1.553553 0.000000 14 C 4.760560 2.549271 1.563835 0.000000 15 C 5.839169 3.921328 2.560271 1.535517 0.000000 16 C 5.443039 2.968045 2.521212 1.506481 2.487520 17 C 7.220767 4.774892 4.810217 3.917145 4.683983 18 C 6.668274 4.355240 4.256209 3.668886 4.359695 19 C 10.329969 8.891762 8.888849 8.909357 9.277189 20 C 7.372330 5.318692 5.261165 4.931391 5.495144 21 C 8.340877 6.338563 6.491839 6.137529 6.787138 22 C 9.211699 7.410128 7.553876 7.333999 7.902588 23 C 9.215194 7.603517 7.587591 7.528086 7.942612 24 C 8.348177 6.779820 6.569635 6.589186 6.879322 25 C 7.384030 5.594651 5.322099 5.229817 5.568222 26 C 3.218322 2.512413 1.526217 2.538099 3.003511 27 C 3.605814 3.567766 2.533156 3.629264 3.682330 28 C 4.237432 4.702537 3.806447 4.778962 4.684974 29 C 4.539629 5.064388 4.351027 5.133806 5.126134 30 C 4.232430 4.383419 3.849073 4.427621 4.658815 31 C 3.575479 3.107890 2.562995 3.125091 3.625031 32 H 3.131900 4.461699 5.200895 6.636394 7.615732 33 H 1.080477 2.854904 3.538948 4.812994 5.838217 34 H 4.374847 2.655328 1.924543 2.488030 3.075816 35 H 4.872754 2.750053 2.166477 1.092111 2.154495 36 H 8.144717 5.732890 5.869237 4.953816 5.683897 37 H 8.578990 6.487874 6.781076 6.303468 7.067088 38 H 10.039327 8.262417 8.510244 8.263378 8.882987 39 H 8.601800 7.243076 6.914353 7.064437 7.216402 40 H 6.851665 5.129224 4.619223 4.608386 4.789562 41 H 3.912899 3.807867 2.725420 3.871173 3.833175 42 H 5.363118 6.108967 5.433882 6.185456 6.093993 43 H 4.887218 5.066495 4.698358 5.102195 5.371840 44 H 2.733682 1.090367 2.190348 2.807903 4.226829 45 H 3.309034 1.090314 2.180516 2.761907 4.198672 46 H 6.023448 4.220529 2.781795 2.169516 1.092033 47 H 6.795330 4.715383 3.510903 2.171526 1.092348 48 H 5.800464 4.242378 2.824862 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613660 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716933 3.034774 2.503546 3.719584 1.400250 22 C 5.972915 4.411629 3.775461 2.453549 2.420880 23 C 6.316440 5.202716 4.266763 1.435436 2.792161 24 C 5.538485 4.939349 3.764799 2.453792 2.421013 25 C 4.155873 3.756633 2.486852 3.720107 1.399863 26 C 3.866642 6.243138 5.748591 10.258946 6.749642 27 C 4.882213 7.240931 6.555029 10.498499 7.364173 28 C 6.137885 8.534793 7.909065 11.834354 8.745692 29 C 6.585739 8.991419 8.551386 12.879873 9.539344 30 C 5.874189 8.214132 7.955369 12.694190 9.079973 31 C 4.527789 6.848310 6.598247 11.451444 7.747376 32 H 6.812174 8.021450 7.119145 8.896243 7.199076 33 H 5.697754 7.609058 7.193437 11.235037 8.049785 34 H 2.452976 4.195278 3.175513 7.072083 3.772358 35 H 2.120051 4.267312 4.329119 9.790053 5.699089 36 H 3.489708 1.079779 2.208781 6.611399 2.940068 37 H 4.822889 2.753568 2.729226 4.584742 2.161139 38 H 6.859515 5.077127 4.648611 2.675374 3.403673 39 H 6.179927 5.875686 4.633380 2.675761 3.403981 40 H 3.778663 4.023021 2.686510 4.593600 2.150938 41 H 4.904130 7.143525 6.283575 9.740590 6.905658 42 H 7.650927 10.059227 9.629227 13.898529 10.611244 43 H 6.517786 8.773204 8.654894 13.585939 9.854573 44 H 3.356328 5.095698 4.951265 9.787998 6.059513 45 H 2.579469 3.930877 3.509039 8.030002 4.423379 46 H 2.771818 4.805811 4.202433 8.590592 5.102913 47 H 2.697425 4.501048 4.416725 9.468529 5.611714 48 H 3.440356 5.716476 5.412514 10.249749 6.538522 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005934 9.042515 8.998186 7.904895 6.702710 27 C 8.679006 9.581286 9.337830 8.132039 7.056858 28 C 10.062204 10.964588 10.698349 9.472413 8.421645 29 C 10.818397 11.820468 11.681100 10.510625 9.378358 30 C 10.293840 11.396455 11.419677 10.343305 9.121413 31 C 8.937347 10.064397 10.147799 9.122060 7.867764 32 H 7.957349 8.390989 8.115216 7.366324 6.878025 33 H 9.046912 10.005286 10.067663 9.182946 8.135488 34 H 5.091756 5.978417 5.818377 4.709299 3.526899 35 H 6.793381 8.061471 8.385721 7.534693 6.162447 36 H 2.942636 4.261983 5.272403 5.281509 4.281309 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147636 40 H 3.395692 3.872715 3.390748 2.142440 1.083569 41 H 8.239178 9.026529 8.651137 7.392603 6.419261 42 H 11.896399 12.887324 12.719950 11.529830 10.419489 43 H 11.021441 12.176228 12.282805 11.252769 9.998137 44 H 6.996835 8.149182 8.469536 7.717626 6.493462 45 H 5.341701 6.429152 6.724702 6.024332 4.851585 46 H 6.461649 7.448808 7.319195 6.159536 4.928049 47 H 6.817035 7.974621 8.117523 7.145050 5.828675 48 H 7.844141 8.946289 8.938138 7.824752 6.542666 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559813 5.492808 6.270281 7.037689 7.091140 33 H 3.049843 3.543611 3.918410 3.899896 3.446011 34 H 3.196771 3.609147 4.993487 5.876985 5.634935 35 H 2.758456 4.040160 4.998695 5.055749 4.099515 36 H 7.296788 8.316124 9.604954 10.031214 9.209448 37 H 8.304607 9.118390 10.487211 11.129026 10.480141 38 H 10.013838 10.597423 11.981605 12.807356 12.337623 39 H 8.131957 8.174665 9.461986 10.593000 10.567303 40 H 5.898292 6.137647 7.480699 8.486309 8.320381 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162204 1.083386 44 H 2.752662 3.992901 4.928459 4.987721 4.059043 45 H 3.461356 4.469138 5.690060 6.121648 5.430984 46 H 3.332390 3.678420 4.770645 5.476083 5.248246 47 H 4.010170 4.743003 5.666717 5.989910 5.425463 48 H 2.668748 3.205894 3.956662 4.270884 3.875539 31 32 33 34 35 31 C 0.000000 32 H 6.399887 0.000000 33 H 2.983897 4.162719 0.000000 34 H 4.434773 5.025332 4.939852 0.000000 35 H 2.823872 7.125630 4.717949 3.490892 0.000000 36 H 7.845972 8.835540 8.537875 5.235510 5.212384 37 H 9.101484 8.415110 9.218537 5.622234 6.806276 38 H 10.990926 9.137472 10.837007 6.999138 8.928238 39 H 9.422530 7.414191 9.463148 4.995934 8.072187 40 H 7.124747 6.525058 7.563302 2.752361 5.623863 41 H 3.367021 5.154741 4.126609 3.169565 4.522649 42 H 3.386795 7.796122 4.661896 6.930400 6.063033 43 H 2.135603 7.883698 3.961825 6.556505 4.572214 44 H 2.821673 5.161010 2.696183 3.633693 2.562634 45 H 4.113853 4.605385 3.796698 2.539873 3.070301 46 H 4.258915 7.389839 6.180192 2.647853 3.061402 47 H 4.432639 8.586480 6.758212 3.889015 2.512479 48 H 3.076703 7.833358 5.640780 3.742875 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726902 2.457378 0.000000 39 H 6.291869 4.957346 4.303482 0.000000 40 H 4.747492 4.298106 4.956559 2.472106 0.000000 41 H 8.219262 8.790068 10.064977 7.332741 5.455347 42 H 11.095139 12.212096 13.878719 11.571437 9.507737 43 H 9.719474 11.124046 13.085630 11.529161 9.238626 44 H 5.985790 7.000208 8.945373 8.242325 6.075928 45 H 4.836395 5.447383 7.241158 6.598889 4.561298 46 H 5.816670 6.899131 8.475746 6.380793 4.040710 47 H 5.393015 7.007438 8.908437 7.556068 5.157872 48 H 6.714293 8.125846 9.936787 8.085789 5.700244 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475714 5.984672 4.538839 0.000000 45 H 4.538501 7.176815 6.087543 1.771949 0.000000 46 H 3.518046 6.435952 6.082670 4.762077 4.411337 47 H 4.911889 6.909356 6.005877 4.906863 4.853023 48 H 3.563922 5.172111 4.573717 4.424107 4.756263 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729731 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4761477749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4336915348 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000017 0.000003 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3042 2472. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000123 0.000001922 0.000001312 2 9 0.000000384 0.000001870 0.000001301 3 9 -0.000001657 -0.000000556 -0.000000630 4 8 -0.000000483 -0.000000307 -0.000000229 5 7 0.000001621 -0.000000560 0.000000040 6 7 0.000001582 -0.000001227 -0.000000289 7 7 0.000002066 -0.000001337 -0.000000320 8 7 -0.000000156 0.000000031 0.000000177 9 7 0.000000020 -0.000003158 -0.000001869 10 6 0.000001981 -0.000001750 -0.000000777 11 6 0.000001986 -0.000000472 0.000000011 12 6 0.000001130 0.000000524 0.000000520 13 6 0.000000003 0.000000480 0.000000291 14 6 -0.000000737 0.000001000 0.000000518 15 6 -0.000001681 0.000001412 0.000000411 16 6 -0.000000520 0.000001549 0.000000563 17 6 0.000000304 0.000001258 0.000000773 18 6 -0.000000196 0.000000504 0.000000443 19 6 -0.000000219 -0.000002447 -0.000001705 20 6 -0.000000001 -0.000000334 -0.000000214 21 6 0.000000476 -0.000000352 -0.000000173 22 6 0.000000459 -0.000001033 -0.000000492 23 6 -0.000000058 -0.000001775 -0.000000996 24 6 -0.000000438 -0.000001722 -0.000001238 25 6 -0.000000677 -0.000000929 -0.000000822 26 6 -0.000000369 0.000000533 0.000000203 27 6 -0.000000888 -0.000000073 -0.000000315 28 6 -0.000000939 0.000000072 -0.000000264 29 6 -0.000000868 0.000000713 0.000000356 30 6 -0.000000361 0.000001321 0.000000783 31 6 -0.000000032 0.000001323 0.000000627 32 1 0.000002252 -0.000002439 -0.000001021 33 1 0.000001688 0.000000000 0.000000366 34 1 -0.000000444 -0.000000310 -0.000000303 35 1 -0.000000208 0.000001772 0.000001136 36 1 0.000000441 0.000001456 0.000000970 37 1 0.000000945 0.000000100 0.000000256 38 1 0.000000929 -0.000001142 -0.000000551 39 1 -0.000001044 -0.000002252 -0.000001605 40 1 -0.000001014 -0.000000976 -0.000000811 41 1 -0.000001071 -0.000000596 -0.000000604 42 1 -0.000000978 0.000000852 0.000000291 43 1 -0.000000067 0.000001917 0.000001207 44 1 0.000001401 0.000000801 0.000000846 45 1 0.000001240 0.000000201 0.000000483 46 1 -0.000002007 0.000000713 0.000000003 47 1 -0.000002011 0.000001927 0.000000741 48 1 -0.000001910 0.000001496 0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000292 RMS 0.000000053 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 DE= -3.12D-10 DEPred=-9.40D-11 R= 3.32D+00 Trust test= 3.32D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00143 0.00178 0.00457 0.00619 Eigenvalues --- 0.00680 0.00856 0.00968 0.01036 0.01315 Eigenvalues --- 0.01548 0.01610 0.01739 0.01768 0.01856 Eigenvalues --- 0.01878 0.01936 0.01966 0.02086 0.02103 Eigenvalues --- 0.02161 0.02207 0.02220 0.02249 0.02289 Eigenvalues --- 0.02377 0.02605 0.02633 0.02829 0.02940 Eigenvalues --- 0.03140 0.03343 0.03542 0.04203 0.04351 Eigenvalues --- 0.04755 0.04875 0.05179 0.05347 0.05544 Eigenvalues --- 0.05674 0.06039 0.06360 0.06464 0.07281 Eigenvalues --- 0.08186 0.08563 0.09222 0.09349 0.10528 Eigenvalues --- 0.11202 0.11952 0.12181 0.12932 0.13709 Eigenvalues --- 0.13870 0.14159 0.14551 0.14757 0.15058 Eigenvalues --- 0.15296 0.15561 0.15772 0.15885 0.15928 Eigenvalues --- 0.16355 0.17285 0.17559 0.17983 0.18697 Eigenvalues --- 0.20034 0.20612 0.20957 0.21200 0.21777 Eigenvalues --- 0.22040 0.22552 0.22943 0.23016 0.23322 Eigenvalues --- 0.23822 0.24300 0.24756 0.26158 0.26942 Eigenvalues --- 0.27501 0.28398 0.28813 0.28932 0.29330 Eigenvalues --- 0.31261 0.31582 0.33121 0.33503 0.33909 Eigenvalues --- 0.34163 0.34295 0.34475 0.34706 0.34758 Eigenvalues --- 0.34894 0.35313 0.35407 0.35527 0.35595 Eigenvalues --- 0.35730 0.35739 0.36043 0.36139 0.36376 Eigenvalues --- 0.36710 0.37303 0.38014 0.39183 0.39496 Eigenvalues --- 0.40673 0.42019 0.42272 0.42720 0.43598 Eigenvalues --- 0.44298 0.44856 0.45938 0.46181 0.47196 Eigenvalues --- 0.47424 0.48198 0.48722 0.49383 0.49848 Eigenvalues --- 0.51144 0.51615 0.52756 0.54795 0.59425 Eigenvalues --- 0.60490 0.64947 1.25834 Eigenvalue 1 is 2.45D-06 Eigenvector: D19 D17 D18 D73 D16 1 0.29960 0.29835 0.29319 -0.20067 0.19962 D14 D15 D30 D36 D31 1 0.19838 0.19322 0.16768 0.16001 0.15756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 208 207 206 205 204 RFO step: Lambda=-1.95318108D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.03151 0.00412 0.03686 0.92374 0.00377 Iteration 1 RMS(Cart)= 0.00001836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90063 0.00000 0.00000 -0.00001 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 -0.00001 -0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00026 0.00000 0.00000 0.00001 0.00001 0.00026 D2 3.12761 0.00000 0.00000 -0.00001 -0.00001 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26447 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84896 0.00000 0.00000 0.00000 0.00000 -0.84896 D7 -2.95000 0.00000 0.00000 0.00000 0.00001 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00001 0.00001 3.08668 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 -0.00001 -0.00002 -3.08133 D13 0.06781 0.00000 0.00000 -0.00001 -0.00001 0.06780 D14 -1.58259 0.00000 0.00000 0.00002 0.00002 -1.58257 D15 2.55898 0.00000 0.00000 0.00002 0.00002 2.55899 D16 0.51528 0.00000 0.00000 0.00002 0.00002 0.51529 D17 1.48601 0.00000 0.00000 0.00003 0.00003 1.48604 D18 -0.65561 0.00000 0.00000 0.00003 0.00003 -0.65558 D19 -2.69931 0.00000 0.00000 0.00003 0.00003 -2.69928 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 -0.00085 0.00000 0.00000 -0.00001 -0.00001 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00001 0.00001 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 -0.00001 -0.00001 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00001 0.00001 0.01516 D29 -3.13630 0.00000 0.00000 0.00001 0.00001 -3.13629 D30 0.95272 0.00000 0.00000 0.00001 0.00001 0.95273 D31 3.07485 0.00000 0.00000 0.00001 0.00001 3.07486 D32 -1.09202 0.00000 0.00000 0.00001 0.00001 -1.09201 D33 3.07681 0.00000 0.00000 0.00001 0.00001 3.07682 D34 -1.08424 0.00000 0.00000 0.00001 0.00001 -1.08424 D35 1.03207 0.00000 0.00000 0.00001 0.00001 1.03207 D36 -1.11122 0.00000 0.00000 0.00001 0.00001 -1.11121 D37 1.01091 0.00000 0.00000 0.00001 0.00001 1.01092 D38 3.12722 0.00000 0.00000 0.00001 0.00001 3.12723 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00001 0.00001 -1.02309 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02372 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00001 0.00001 -0.02878 D49 -3.13850 0.00000 0.00000 0.00001 0.00001 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00001 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00001 -2.13103 D53 1.04244 0.00000 0.00000 0.00000 0.00001 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 -0.00001 0.00000 0.98880 D63 2.36970 0.00000 0.00000 -0.00001 -0.00001 2.36969 D64 -0.78749 0.00000 0.00000 -0.00002 -0.00002 -0.78751 D65 -1.76455 0.00000 0.00000 0.00000 0.00000 -1.76455 D66 1.36145 0.00000 0.00000 -0.00001 -0.00001 1.36144 D67 0.30967 0.00000 0.00000 0.00000 0.00000 0.30967 D68 -2.84752 0.00000 0.00000 -0.00001 -0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 -0.00001 3.13763 D71 3.10445 0.00000 0.00000 -0.00001 -0.00001 3.10444 D72 -0.02644 0.00000 0.00000 -0.00001 -0.00001 -0.02645 D73 2.83196 0.00000 0.00000 -0.00001 -0.00002 2.83195 D74 -0.30741 0.00000 0.00000 -0.00001 -0.00001 -0.30742 D75 -0.32082 0.00000 0.00000 -0.00001 -0.00001 -0.32083 D76 2.82299 0.00000 0.00000 0.00000 0.00000 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 -0.00001 0.00000 -0.01121 D80 3.11186 0.00000 0.00000 -0.00001 -0.00001 3.11185 D81 -3.13623 0.00000 0.00000 0.00000 -0.00001 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 -0.00001 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00001 0.00001 -3.13154 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 -0.00001 -0.00001 -0.00402 D96 3.14075 0.00000 0.00000 -0.00001 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13506 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13916 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.234019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927702 6.677273 2 9 0 -2.006950 10.812371 2.835646 3 9 0 2.412108 9.469334 -0.000049 4 8 0 1.072988 8.393427 4.471293 5 7 0 1.117241 11.169756 5.084405 6 7 0 2.151855 10.906600 5.914582 7 7 0 2.699507 12.551047 4.462289 8 7 0 -0.511399 7.358177 6.486236 9 7 0 3.789825 4.281861 11.978544 10 6 0 3.071517 11.759456 5.502993 11 6 0 1.463912 12.145457 4.227299 12 6 0 -0.104873 10.396151 5.145341 13 6 0 -0.064473 9.169029 4.193469 14 6 0 -1.365203 8.319474 4.372188 15 6 0 -1.373802 7.104279 3.433553 16 6 0 -1.499399 7.859329 5.800383 17 6 0 -2.209276 7.235644 8.040550 18 6 0 -0.890962 7.007078 7.765334 19 6 0 2.997859 4.744207 11.268403 20 6 0 0.109670 6.428936 8.681393 21 6 0 -0.108395 6.398423 10.064221 22 6 0 0.832831 5.843575 10.916353 23 6 0 2.017509 5.316129 10.389602 24 6 0 2.251267 5.348869 9.010512 25 6 0 1.300578 5.902542 8.167325 26 6 0 0.062499 9.652371 2.751389 27 6 0 1.188023 9.325406 1.997182 28 6 0 1.313321 9.799606 0.701609 29 6 0 0.353027 10.600200 0.105820 30 6 0 -0.775513 10.932547 0.846859 31 6 0 -0.899202 10.457744 2.141302 32 1 0 4.042639 11.816798 5.973995 33 1 0 0.794338 12.524887 3.468922 34 1 0 0.904591 7.946444 5.320446 35 1 0 -2.219785 8.957088 4.135876 36 1 0 -2.757798 7.022019 8.945762 37 1 0 -1.011561 6.825553 10.485846 38 1 0 0.658251 5.825430 11.985908 39 1 0 3.169975 4.940365 8.605402 40 1 0 1.475383 5.924197 7.098169 41 1 0 1.961312 8.705364 2.430200 42 1 0 0.485543 10.953715 -0.909416 43 1 0 -1.558821 11.555830 0.432528 44 1 0 -0.946223 11.045161 4.900763 45 1 0 -0.210228 10.061454 6.177651 46 1 0 -0.494651 6.482326 3.614669 47 1 0 -2.270430 6.502954 3.599958 48 1 0 -1.365078 7.426699 2.389983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904236 0.000000 3 F 8.727969 5.419685 0.000000 4 O 4.649167 4.244131 4.789959 0.000000 5 N 5.471879 3.865903 5.515414 2.843567 0.000000 6 N 5.993673 5.175364 6.092316 3.092423 1.352358 7 N 7.660617 5.274438 5.430655 4.464465 2.190561 8 N 2.553182 5.243562 7.421305 2.764420 4.375584 9 N 9.348854 12.642893 13.126106 8.980256 10.105195 10 C 7.269010 5.813995 5.996911 4.048293 2.083784 11 C 6.607198 3.969974 5.092267 3.780223 1.344174 12 C 4.096438 3.020899 5.802518 2.419215 1.447667 13 C 4.035580 2.884004 4.879470 1.404479 2.488599 14 C 2.848916 2.997889 5.891240 2.441324 3.846282 15 C 3.717694 3.808979 5.631715 2.953911 5.045663 16 C 1.733256 4.215179 7.178928 2.944302 4.279995 17 C 1.718006 6.318619 9.539276 4.985310 5.939844 18 C 2.539606 6.326730 8.790571 4.077962 5.343047 19 C 8.191604 11.531787 12.233067 7.951266 9.114068 20 C 3.986073 7.607059 9.482229 4.744697 6.035636 21 C 4.704308 8.679847 10.820025 6.054465 7.004739 22 C 6.078622 9.902076 11.610688 6.935288 7.903209 23 C 6.760619 10.171883 11.195967 6.737082 7.951136 24 C 6.292514 9.279614 9.909304 5.591260 7.112177 25 C 4.975494 7.966993 8.981286 4.462842 6.105863 26 C 5.265221 2.373882 3.622785 2.358834 2.976223 27 C 6.429386 3.622422 2.346919 2.646326 3.596886 28 C 7.599749 4.074801 1.344893 4.030585 4.596157 29 C 7.843566 3.614756 2.351569 4.944243 5.068997 30 C 6.923848 2.342254 3.608208 4.795895 4.647105 31 C 5.599978 1.354614 4.065355 3.685077 3.637975 32 H 8.069608 6.888805 6.622569 4.774559 3.125378 33 H 6.765416 3.343795 4.897688 4.260441 2.133174 34 H 4.126963 4.781720 5.735805 0.974275 3.238932 35 H 2.848869 2.275516 6.230786 3.357465 4.114772 36 H 2.453891 7.229389 10.618136 6.047856 6.865110 37 H 4.432345 8.683955 11.343062 6.555793 7.251170 38 H 6.777323 10.756402 12.649791 7.952110 8.740895 39 H 7.114982 9.724767 9.753959 5.780299 7.444223 40 H 4.914956 7.361385 7.989377 3.627602 5.630222 41 H 6.571657 4.511205 2.587078 2.247773 3.718937 42 H 8.877738 4.500888 2.596534 5.987670 6.030888 43 H 7.363203 2.555098 4.506536 5.765313 5.380550 44 H 4.130794 2.333247 6.146508 3.360558 2.075362 45 H 3.542009 3.867956 6.737301 2.709357 2.045896 46 H 4.208318 4.652227 5.517033 2.616028 5.170138 47 H 3.467239 4.384595 6.609510 3.938472 5.954741 48 H 4.613208 3.474678 4.914442 3.348220 5.237585 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473368 6.432120 0.000000 9 N 9.129170 11.227748 7.624283 0.000000 10 C 1.320055 1.359438 5.759801 9.917820 0.000000 11 C 2.203396 1.321521 5.650018 11.283963 2.088249 12 C 2.438260 3.602038 3.345527 9.962223 3.475049 13 C 3.300529 4.376059 2.955623 9.967317 4.273125 14 C 4.630540 5.868236 2.474322 10.036597 5.726838 15 C 5.748340 6.878766 3.182307 10.375257 6.761221 16 C 4.757159 6.436887 1.302956 8.885035 6.016037 17 C 6.084006 8.071778 2.305145 7.760273 7.402083 18 C 5.281126 7.384928 1.379649 6.862048 6.588211 19 C 8.206961 10.361416 6.482040 1.159860 9.080699 20 C 5.645817 7.873267 2.463316 5.387456 6.876715 21 C 6.530842 8.781841 3.726327 4.831210 7.723814 22 C 7.238215 9.493661 4.871027 3.508706 8.325492 23 C 7.162209 9.377750 5.079528 2.595294 8.155143 24 C 6.362628 8.529866 4.247541 3.509257 7.353307 25 C 5.553389 7.738663 2.868483 4.832013 6.673705 26 C 3.993031 4.275899 4.420607 11.308215 4.589698 27 C 4.333033 4.331985 5.187449 11.481912 4.665068 28 C 5.394781 4.861548 6.538508 12.796399 5.475907 29 C 6.088627 5.318890 7.208859 13.881447 6.153336 30 C 5.852519 5.269406 6.681950 13.747303 6.096146 31 C 4.873199 4.766509 5.351276 12.525967 5.363025 32 H 2.099298 2.151367 6.393821 9.638143 1.080838 33 H 3.231557 2.148751 6.124053 12.220233 3.147836 34 H 3.266679 5.016027 1.926176 8.129207 4.389527 35 H 5.106430 6.101025 3.316518 10.930718 6.141673 36 H 6.955769 8.969607 3.347922 7.718653 8.262982 37 H 6.896275 9.101458 4.065800 5.634876 8.114416 38 H 8.056684 10.295897 5.827846 3.491334 9.113984 39 H 6.623673 8.678087 4.887657 3.492267 7.492305 40 H 5.165543 7.236123 2.525482 5.645527 6.256395 41 H 4.125854 4.411757 4.937675 10.680904 4.472370 42 H 7.024654 6.025639 8.283565 14.883932 6.960997 43 H 6.651581 5.946662 7.440750 14.657050 6.869578 44 H 3.262685 3.968790 4.036911 10.875080 4.124940 45 H 2.522482 4.196080 2.737451 9.113423 3.756091 46 H 5.645157 6.910172 3.002215 9.651590 6.643149 47 H 6.656290 7.875488 3.486574 10.576419 7.732319 48 H 6.074646 6.861067 4.184824 11.331528 6.938803 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346077 1.553552 0.000000 14 C 4.760570 2.549272 1.563836 0.000000 15 C 5.839189 3.921330 2.560275 1.535516 0.000000 16 C 5.443041 2.968039 2.521210 1.506480 2.487521 17 C 7.220766 4.774888 4.810217 3.917145 4.683983 18 C 6.668288 4.355240 4.256211 3.668886 4.359692 19 C 10.329987 8.891755 8.888847 8.909355 9.277189 20 C 7.372350 5.318692 5.261168 4.931392 5.495143 21 C 8.340875 6.338550 6.491834 6.137526 6.787138 22 C 9.211700 7.410116 7.553870 7.333997 7.902588 23 C 9.215215 7.603513 7.587592 7.528087 7.942613 24 C 8.348213 6.779823 6.569640 6.589187 6.879321 25 C 7.384069 5.594659 5.322108 5.229819 5.568221 26 C 3.218346 2.512415 1.526217 2.538097 3.003511 27 C 3.605860 3.567770 2.533156 3.629258 3.682324 28 C 4.237474 4.702541 3.806446 4.778957 4.684969 29 C 4.539656 5.064394 4.351027 5.133802 5.126130 30 C 4.232440 4.383427 3.849075 4.427622 4.658817 31 C 3.575482 3.107894 2.562997 3.125094 3.625036 32 H 3.131900 4.461699 5.200896 6.636401 7.615742 33 H 1.080478 2.854904 3.538971 4.813004 5.838243 34 H 4.374874 2.655324 1.924545 2.488033 3.075822 35 H 4.872748 2.750050 2.166473 1.092111 2.154495 36 H 8.144713 5.732886 5.869237 4.953816 5.683895 37 H 8.578971 6.487854 6.781066 6.303465 7.067089 38 H 10.039315 8.262397 8.510234 8.263374 8.882988 39 H 8.601848 7.243083 6.914362 7.064440 7.216402 40 H 6.851722 5.129241 4.619238 4.608388 4.789557 41 H 3.912955 3.807870 2.725419 3.871166 3.833167 42 H 5.363143 6.108973 5.433881 6.185453 6.093989 43 H 4.887214 5.066501 4.698359 5.102197 5.371842 44 H 2.733670 1.090368 2.190347 2.807900 4.226829 45 H 3.309031 1.090314 2.180515 2.761912 4.198675 46 H 6.023483 4.220535 2.781804 2.169518 1.092032 47 H 6.795345 4.715383 3.510906 2.171525 1.092348 48 H 5.800482 4.242377 2.824862 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734892 6.613663 5.702192 0.000000 20 C 3.596574 2.537512 1.474678 4.227596 0.000000 21 C 4.716932 3.034779 2.503548 3.719583 1.400249 22 C 5.972915 4.411634 3.775463 2.453548 2.420879 23 C 6.316442 5.202720 4.266766 1.435434 2.792162 24 C 5.538486 4.939351 3.764800 2.453790 2.421013 25 C 4.155876 3.756635 2.486854 3.720105 1.399864 26 C 3.866638 6.243137 5.748592 10.258944 6.749645 27 C 4.882208 7.240928 6.555029 10.498496 7.364174 28 C 6.137879 8.534790 7.909063 11.834351 8.745693 29 C 6.585735 8.991417 8.551385 12.879870 9.539346 30 C 5.874188 8.214132 7.955372 12.694190 9.079977 31 C 4.527789 6.848310 6.598250 11.451443 7.747381 32 H 6.812187 8.021475 7.119180 8.896283 7.199119 33 H 5.697752 7.609045 7.193442 11.235052 8.049798 34 H 2.452978 4.195280 3.175516 7.072078 3.772360 35 H 2.120051 4.267313 4.329120 9.790052 5.699091 36 H 3.489709 1.079778 2.208781 6.611404 2.940069 37 H 4.822887 2.753573 2.729227 4.584741 2.161137 38 H 6.859513 5.077132 4.648612 2.675373 3.403672 39 H 6.179930 5.875687 4.633381 2.675757 3.403981 40 H 3.778665 4.023019 2.686508 4.593600 2.150937 41 H 4.904123 7.143522 6.283573 9.740586 6.905658 42 H 7.650923 10.059224 9.629226 13.898525 10.611245 43 H 6.517785 8.773203 8.654896 13.585938 9.854576 44 H 3.356314 5.095683 4.951256 9.787984 6.059505 45 H 2.579467 3.930877 3.509039 8.029987 4.423375 46 H 2.771822 4.805814 4.202433 8.590595 5.102915 47 H 2.697427 4.501048 4.416722 9.468532 5.611714 48 H 3.440354 5.716474 5.412510 10.249747 6.538520 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399688 0.000000 24 C 2.789242 2.426711 1.399145 0.000000 25 C 2.414398 2.789161 2.407569 1.386119 0.000000 26 C 8.005928 9.042509 8.998187 7.904901 6.702718 27 C 8.679000 9.581280 9.337830 8.132043 7.056864 28 C 10.062197 10.964581 10.698349 9.472416 8.421650 29 C 10.818391 11.820462 11.681100 10.510629 9.378364 30 C 10.293837 11.396452 11.419679 10.343311 9.121422 31 C 8.937343 10.064393 10.147801 9.122067 7.867773 32 H 7.957375 8.391016 8.115260 7.366380 6.878083 33 H 9.046903 10.005280 10.067679 9.182978 8.135523 34 H 5.091749 5.978410 5.818375 4.709301 3.526906 35 H 6.793379 8.061470 8.385722 7.534695 6.162450 36 H 2.942644 4.261991 5.272408 5.281510 4.281309 37 H 1.084397 2.133401 3.385689 3.873403 3.401981 38 H 2.146847 1.083861 2.157582 3.408488 3.872997 39 H 3.873215 3.408596 2.157023 1.083981 2.147636 40 H 3.395689 3.872713 3.390750 2.142441 1.083569 41 H 8.239171 9.026522 8.651137 7.392607 6.419267 42 H 11.896392 12.887317 12.719950 11.529833 10.419494 43 H 11.021437 12.176224 12.282807 11.252775 9.998146 44 H 6.996815 8.149162 8.469526 7.717623 6.493464 45 H 5.341684 6.429135 6.724690 6.024327 4.851586 46 H 6.461652 7.448812 7.319200 6.159538 4.928050 47 H 6.817039 7.974625 8.117527 7.145051 5.828674 48 H 7.844140 8.946288 8.938138 7.824751 6.542665 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405791 1.385306 0.000000 29 C 2.825212 2.428903 1.384947 0.000000 30 C 2.443020 2.785968 2.380730 1.390394 0.000000 31 C 1.394883 2.378963 2.720499 2.394067 1.384312 32 H 5.559807 5.492806 6.270271 7.037672 7.091122 33 H 3.049884 3.543683 3.918485 3.899953 3.446041 34 H 3.196773 3.609148 4.993488 5.876986 5.634939 35 H 2.758449 4.040151 4.998686 5.055742 4.099511 36 H 7.296786 8.316121 9.604950 10.031211 9.209448 37 H 8.304597 9.118380 10.487199 11.129016 10.480133 38 H 10.013828 10.597412 11.981594 12.807345 12.337615 39 H 8.131967 8.174674 9.461994 10.593008 10.567313 40 H 5.898306 6.137659 7.480711 8.486320 8.320395 41 H 2.146037 1.081634 2.145993 3.402900 3.867496 42 H 3.908191 3.404876 2.147693 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162205 1.083386 44 H 2.752670 3.992912 4.928472 4.987737 4.059059 45 H 3.461358 4.469138 5.690061 6.121653 5.430994 46 H 3.332395 3.678418 4.770642 5.476081 5.248250 47 H 4.010169 4.742997 5.666711 5.989904 5.425461 48 H 2.668745 3.205885 3.956654 4.270877 3.875537 31 32 33 34 35 31 C 0.000000 32 H 6.399872 0.000000 33 H 2.983913 4.162721 0.000000 34 H 4.434778 5.025347 4.939883 0.000000 35 H 2.823868 7.125628 4.717940 3.490893 0.000000 36 H 7.845971 8.835567 8.537857 5.235511 5.212385 37 H 9.101475 8.415121 9.218508 5.622223 6.806274 38 H 10.990917 9.137487 10.836988 6.999127 8.928235 39 H 9.422540 7.414255 9.463195 4.995939 8.072189 40 H 7.124762 6.525129 7.563357 2.752378 5.623866 41 H 3.367022 5.154749 4.126685 3.169564 4.522639 42 H 3.386796 7.796102 4.661951 6.930401 6.063026 43 H 2.135603 7.883674 3.961833 6.556509 4.572211 44 H 2.821683 5.161007 2.696166 3.633689 2.562627 45 H 4.113860 4.605386 3.796691 2.539861 3.070308 46 H 4.258922 7.389859 6.180233 2.647866 3.061404 47 H 4.432641 8.586492 6.758229 3.889023 2.512479 48 H 3.076705 7.833359 5.640807 3.742879 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.336621 0.000000 38 H 4.726913 2.457378 0.000000 39 H 6.291869 4.957343 4.303477 0.000000 40 H 4.747487 4.298103 4.956557 2.472109 0.000000 41 H 8.219258 8.790056 10.064966 7.332749 5.455360 42 H 11.095136 12.212085 13.878707 11.571444 9.507747 43 H 9.719473 11.124037 13.085621 11.529170 9.238639 44 H 5.985774 7.000179 8.945346 8.242328 6.075939 45 H 4.836396 5.447360 7.241133 6.598886 4.561308 46 H 5.816671 6.899136 8.475750 6.380795 4.040707 47 H 5.393012 7.007444 8.908444 7.556068 5.157863 48 H 6.714289 8.125844 9.936785 8.085790 5.700241 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950473 2.518488 0.000000 44 H 4.475722 5.984689 4.538853 0.000000 45 H 4.538497 7.176820 6.087553 1.771951 0.000000 46 H 3.518042 6.435949 6.082674 4.762081 4.411342 47 H 4.911882 6.909350 6.005877 4.906859 4.853026 48 H 3.563912 5.172105 4.573717 4.424106 4.756263 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319090 0.0729730 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4748730420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4324168814 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000006 0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 3275 3013. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3670 3571. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000808 0.000002852 0.000000105 2 9 0.000001273 0.000001594 0.000000876 3 9 -0.000001482 -0.000000597 -0.000000756 4 8 -0.000000674 -0.000001821 0.000000338 5 7 0.000001574 -0.000000691 -0.000000807 6 7 0.000001177 -0.000001013 -0.000000435 7 7 0.000001712 -0.000001812 -0.000002403 8 7 -0.000000997 0.000001498 0.000000085 9 7 -0.000000265 -0.000003238 -0.000001729 10 6 0.000002203 -0.000001462 0.000000471 11 6 0.000001841 -0.000000627 0.000001118 12 6 0.000000244 0.000001707 0.000000731 13 6 0.000000623 -0.000000297 0.000000500 14 6 -0.000000244 0.000002531 0.000001157 15 6 -0.000002480 0.000001764 0.000000226 16 6 -0.000000172 -0.000000865 0.000001763 17 6 0.000001417 0.000000648 0.000000780 18 6 0.000000822 0.000000121 0.000000769 19 6 0.000001110 -0.000002827 -0.000001170 20 6 0.000000153 0.000000061 -0.000001533 21 6 0.000000300 -0.000000445 0.000000788 22 6 -0.000000871 -0.000000344 0.000000079 23 6 -0.000000183 -0.000001297 -0.000002203 24 6 -0.000000458 -0.000002042 -0.000001580 25 6 -0.000001210 -0.000000905 -0.000001098 26 6 0.000000025 0.000001225 -0.000000304 27 6 -0.000001624 0.000000306 0.000000731 28 6 -0.000000667 -0.000000276 -0.000000619 29 6 -0.000000925 0.000001107 -0.000000108 30 6 -0.000000788 0.000001260 0.000002486 31 6 0.000000183 0.000000773 0.000000633 32 1 0.000002425 -0.000002400 -0.000000949 33 1 0.000002231 -0.000000155 0.000000811 34 1 -0.000000440 0.000000456 -0.000001806 35 1 -0.000000519 0.000001404 0.000001117 36 1 0.000000263 0.000001517 0.000001617 37 1 0.000000695 0.000000010 0.000000383 38 1 0.000000640 -0.000001300 -0.000000184 39 1 -0.000000623 -0.000002451 -0.000002029 40 1 -0.000000650 -0.000000923 -0.000000645 41 1 -0.000000992 -0.000000646 -0.000000573 42 1 -0.000001081 0.000000895 0.000000092 43 1 -0.000000096 0.000001930 0.000000861 44 1 0.000001381 0.000000590 0.000001061 45 1 0.000001029 0.000000221 0.000000095 46 1 -0.000001512 0.000000634 0.000000320 47 1 -0.000001641 0.000002099 0.000000632 48 1 -0.000001920 0.000001234 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003238 RMS 0.000001236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001830 RMS 0.000000426 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 DE= 1.09D-10 DEPred=-1.23D-11 R=-8.81D+00 Trust test=-8.81D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00001 0.00266 0.00363 0.00526 0.00688 Eigenvalues --- 0.00758 0.00930 0.00990 0.01101 0.01363 Eigenvalues --- 0.01535 0.01579 0.01618 0.01721 0.01805 Eigenvalues --- 0.01893 0.01964 0.01977 0.02015 0.02137 Eigenvalues --- 0.02169 0.02203 0.02254 0.02266 0.02295 Eigenvalues --- 0.02439 0.02477 0.02562 0.02636 0.02870 Eigenvalues --- 0.02932 0.03316 0.03659 0.04017 0.04658 Eigenvalues --- 0.04870 0.05041 0.05153 0.05356 0.05405 Eigenvalues --- 0.05582 0.05803 0.06281 0.06905 0.07104 Eigenvalues --- 0.07656 0.08354 0.08698 0.08797 0.10212 Eigenvalues --- 0.10889 0.11992 0.12773 0.13120 0.13451 Eigenvalues --- 0.14005 0.14328 0.14408 0.14823 0.15274 Eigenvalues --- 0.15534 0.15649 0.15802 0.15959 0.16059 Eigenvalues --- 0.16822 0.17474 0.18502 0.18886 0.19669 Eigenvalues --- 0.19917 0.20556 0.21055 0.21471 0.21828 Eigenvalues --- 0.22216 0.22371 0.22844 0.23038 0.23238 Eigenvalues --- 0.23864 0.24184 0.24831 0.25714 0.26581 Eigenvalues --- 0.27621 0.28290 0.29001 0.29395 0.29822 Eigenvalues --- 0.30431 0.31890 0.32845 0.33407 0.33566 Eigenvalues --- 0.33922 0.34115 0.34497 0.34578 0.34925 Eigenvalues --- 0.35152 0.35272 0.35444 0.35460 0.35560 Eigenvalues --- 0.35606 0.35751 0.35798 0.36065 0.36238 Eigenvalues --- 0.36592 0.37123 0.37602 0.38757 0.39598 Eigenvalues --- 0.40146 0.41913 0.42230 0.42495 0.42844 Eigenvalues --- 0.44232 0.45198 0.45431 0.45988 0.46124 Eigenvalues --- 0.47526 0.47841 0.48297 0.48833 0.50170 Eigenvalues --- 0.50312 0.51160 0.52168 0.54561 0.58741 Eigenvalues --- 0.59851 0.62636 1.25572 Eigenvalue 1 is 1.32D-05 Eigenvector: D62 D60 D61 D56 D54 1 0.27360 0.26848 0.26513 0.24573 0.24061 D59 D55 D57 D58 D36 1 0.23763 0.23726 0.23251 0.22916 0.19056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 209 208 207 206 205 RFO step: Lambda=-9.04324120D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03711 0.50273 0.02401 0.15449 0.28167 Iteration 1 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 -0.00001 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00001 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00001 0.00000 0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 -0.00001 0.00000 -0.00001 3.14150 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12761 0.00000 0.00001 0.00000 0.00001 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84896 0.00000 0.00000 0.00000 0.00000 -0.84896 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 -0.00001 0.00000 -0.00001 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08133 0.00000 0.00001 0.00000 0.00001 -3.08132 D13 0.06780 0.00000 0.00001 0.00000 0.00001 0.06781 D14 -1.58257 0.00000 -0.00002 0.00000 -0.00002 -1.58259 D15 2.55899 0.00000 -0.00002 0.00000 -0.00002 2.55897 D16 0.51529 0.00000 -0.00002 0.00000 -0.00002 0.51527 D17 1.48604 0.00000 -0.00003 0.00000 -0.00003 1.48601 D18 -0.65558 0.00000 -0.00003 0.00000 -0.00003 -0.65561 D19 -2.69928 0.00000 -0.00003 0.00000 -0.00003 -2.69931 D20 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00001 0.00000 0.00001 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 -0.00001 0.00000 -0.00001 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00001 0.00000 0.00001 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01516 0.00000 -0.00001 0.00000 -0.00001 0.01515 D29 -3.13629 0.00000 -0.00001 0.00000 -0.00001 -3.13630 D30 0.95273 0.00000 -0.00001 0.00000 -0.00001 0.95272 D31 3.07486 0.00000 -0.00001 0.00000 -0.00001 3.07485 D32 -1.09201 0.00000 -0.00001 0.00000 -0.00001 -1.09202 D33 3.07682 0.00000 -0.00001 0.00000 -0.00001 3.07681 D34 -1.08424 0.00000 -0.00001 0.00000 -0.00001 -1.08425 D35 1.03207 0.00000 -0.00001 0.00000 -0.00001 1.03206 D36 -1.11121 0.00000 -0.00001 0.00000 -0.00001 -1.11123 D37 1.01092 0.00000 -0.00001 0.00000 -0.00001 1.01091 D38 3.12723 0.00000 -0.00001 0.00000 -0.00001 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02309 0.00000 -0.00001 0.00000 -0.00001 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02372 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02878 0.00000 -0.00001 0.00000 -0.00001 -0.02879 D49 -3.13849 0.00000 -0.00001 0.00000 -0.00001 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13103 0.00000 -0.00001 0.00000 -0.00001 -2.13104 D53 1.04244 0.00000 -0.00001 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 -0.00001 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36969 0.00000 0.00000 0.00000 0.00000 2.36969 D64 -0.78751 0.00000 0.00002 0.00000 0.00001 -0.78750 D65 -1.76455 0.00000 0.00000 0.00000 0.00000 -1.76455 D66 1.36144 0.00000 0.00001 0.00000 0.00001 1.36144 D67 0.30967 0.00000 0.00000 0.00000 -0.00001 0.30966 D68 -2.84753 0.00000 0.00001 0.00000 0.00000 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00001 0.00000 0.00000 3.13763 D71 3.10444 0.00000 0.00001 0.00000 0.00001 3.10445 D72 -0.02645 0.00000 0.00001 0.00000 0.00001 -0.02644 D73 2.83195 0.00000 0.00002 0.00000 0.00002 2.83196 D74 -0.30742 0.00000 0.00001 0.00000 0.00001 -0.30741 D75 -0.32083 0.00000 0.00001 0.00000 0.00001 -0.32082 D76 2.82299 0.00000 0.00000 0.00000 0.00001 2.82299 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 0.00001 0.00000 0.00001 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00001 0.00000 0.00001 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 -0.00001 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13154 0.00000 -0.00001 0.00000 -0.00001 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00402 0.00000 0.00001 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.327340D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927699 6.677276 2 9 0 -2.006959 10.812362 2.835643 3 9 0 2.412109 9.469349 -0.000045 4 8 0 1.072980 8.393428 4.471290 5 7 0 1.117237 11.169752 5.084406 6 7 0 2.151834 10.906604 5.914608 7 7 0 2.699536 12.550997 4.462274 8 7 0 -0.511398 7.358187 6.486238 9 7 0 3.789822 4.281859 11.978549 10 6 0 3.071515 11.759434 5.503012 11 6 0 1.463939 12.145423 4.227278 12 6 0 -0.104884 10.396160 5.145336 13 6 0 -0.064480 9.169031 4.193468 14 6 0 -1.365209 8.319476 4.372190 15 6 0 -1.373803 7.104280 3.433554 16 6 0 -1.499403 7.859328 5.800384 17 6 0 -2.209271 7.235645 8.040553 18 6 0 -0.890957 7.007086 7.765337 19 6 0 2.997863 4.744209 11.268402 20 6 0 0.109676 6.428945 8.681393 21 6 0 -0.108398 6.398415 10.064221 22 6 0 0.832828 5.843566 10.916352 23 6 0 2.017514 5.316134 10.389599 24 6 0 2.251278 5.348888 9.010510 25 6 0 1.300589 5.902564 8.167325 26 6 0 0.062494 9.652373 2.751388 27 6 0 1.188021 9.325416 1.997184 28 6 0 1.313319 9.799616 0.701610 29 6 0 0.353023 10.600208 0.105821 30 6 0 -0.775519 10.932549 0.846860 31 6 0 -0.899209 10.457741 2.141300 32 1 0 4.042630 11.816775 5.974030 33 1 0 0.794384 12.524842 3.468880 34 1 0 0.904583 7.946448 5.320443 35 1 0 -2.219795 8.957085 4.135878 36 1 0 -2.757791 7.022023 8.945769 37 1 0 -1.011572 6.825529 10.485845 38 1 0 0.658241 5.825403 11.985906 39 1 0 3.169990 4.940393 8.605398 40 1 0 1.475401 5.924233 7.098171 41 1 0 1.961313 8.705378 2.430203 42 1 0 0.485538 10.953726 -0.909415 43 1 0 -1.558829 11.555829 0.432526 44 1 0 -0.946229 11.045171 4.900747 45 1 0 -0.210251 10.061468 6.177646 46 1 0 -0.494647 6.482334 3.614673 47 1 0 -2.270426 6.502949 3.599961 48 1 0 -1.365080 7.426697 2.389983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904236 0.000000 3 F 8.727975 5.419684 0.000000 4 O 4.649165 4.244126 4.789960 0.000000 5 N 5.471879 3.865910 5.515406 2.843562 0.000000 6 N 5.993657 5.175371 6.092337 3.092433 1.352358 7 N 7.660618 5.274455 5.430604 4.464432 2.190561 8 N 2.553183 5.243556 7.421306 2.764416 4.375570 9 N 9.348855 12.642898 13.126114 8.980265 10.105196 10 C 7.268999 5.814009 5.996911 4.048282 2.083784 11 C 6.607207 3.969991 5.092216 3.780192 1.344173 12 C 4.096442 3.020894 5.802515 2.419222 1.447666 13 C 4.035581 2.884000 4.879471 1.404478 2.488595 14 C 2.848916 2.997883 5.891246 2.441322 3.846279 15 C 3.717695 3.808971 5.631721 2.953903 5.045657 16 C 1.733256 4.215177 7.178933 2.944301 4.279993 17 C 1.718009 6.318618 9.539278 4.985306 5.939837 18 C 2.539609 6.326727 8.790572 4.077957 5.343036 19 C 8.191606 11.531789 12.233068 7.951270 9.114064 20 C 3.986074 7.607055 9.482227 4.744693 6.035623 21 C 4.704308 8.679850 10.820030 6.054469 7.004741 22 C 6.078622 9.902080 11.610692 6.935293 7.903211 23 C 6.760619 10.171881 11.195964 6.737081 7.951127 24 C 6.292516 9.279608 9.909298 5.591255 7.112159 25 C 4.975495 7.966984 8.981279 4.462834 6.105840 26 C 5.265225 2.373881 3.622785 2.358832 2.976221 27 C 6.429391 3.622419 2.346920 2.646326 3.596877 28 C 7.599755 4.074800 1.344892 4.030585 4.596152 29 C 7.843571 3.614755 2.351571 4.944243 5.068995 30 C 6.923850 2.342252 3.608210 4.795892 4.647105 31 C 5.599981 1.354614 4.065354 3.685074 3.637978 32 H 8.069591 6.888820 6.622581 4.774553 3.125379 33 H 6.765436 3.343815 4.897603 4.260401 2.133172 34 H 4.126960 4.781712 5.735805 0.974274 3.238923 35 H 2.848868 2.275514 6.230796 3.357466 4.114776 36 H 2.453893 7.229389 10.618138 6.047852 6.865102 37 H 4.432344 8.683964 11.343072 6.555801 7.251183 38 H 6.777323 10.756411 12.649799 7.952120 8.740907 39 H 7.114984 9.724758 9.753948 5.780291 7.444199 40 H 4.914961 7.361371 7.989364 3.627584 5.630187 41 H 6.571662 4.511203 2.587079 2.247774 3.718924 42 H 8.877743 4.500886 2.596537 5.987670 6.030887 43 H 7.363207 2.555099 4.506536 5.765311 5.380555 44 H 4.130811 2.333239 6.146495 3.360561 2.075365 45 H 3.542004 3.867943 6.737303 2.709370 2.045897 46 H 4.208317 4.652217 5.517036 2.616013 5.170123 47 H 3.467241 4.384591 6.609516 3.938462 5.954736 48 H 4.613211 3.474673 4.914451 3.348215 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473346 6.432092 0.000000 9 N 9.129163 11.227722 7.624288 0.000000 10 C 1.320055 1.359440 5.759772 9.917795 0.000000 11 C 2.203396 1.321520 5.649998 11.283951 2.088249 12 C 2.438258 3.602037 3.345527 9.962239 3.475048 13 C 3.300534 4.376041 2.955619 9.967325 4.273119 14 C 4.630536 5.868223 2.474322 10.036603 5.726830 15 C 5.748339 6.878741 3.182309 10.375260 6.761210 16 C 4.757149 6.436877 1.302955 8.885038 6.016024 17 C 6.083980 8.071768 2.305143 7.760269 7.402059 18 C 5.281100 7.384905 1.379649 6.862048 6.588180 19 C 8.206947 10.361386 6.482043 1.159860 9.080668 20 C 5.645789 7.873237 2.463316 5.387457 6.876678 21 C 6.530827 8.781832 3.726329 4.831209 7.723794 22 C 7.238202 9.493648 4.871029 3.508704 8.325470 23 C 7.162188 9.377717 5.079528 2.595296 8.155107 24 C 6.362602 8.529816 4.247542 3.509262 7.353260 25 C 5.553356 7.738612 2.868482 4.832017 6.673654 26 C 3.993043 4.275879 4.420605 11.308223 4.589700 27 C 4.333048 4.331942 5.187449 11.481920 4.665064 28 C 5.394800 4.861511 6.538509 12.796408 5.475910 29 C 6.088645 5.318870 7.208859 13.881455 6.153346 30 C 5.852533 5.269403 6.681947 13.747310 6.096160 31 C 4.873212 4.766509 5.351273 12.525973 5.363036 32 H 2.099298 2.151369 6.393789 9.638107 1.080838 33 H 3.231555 2.148748 6.124038 12.220224 3.147835 34 H 3.266678 5.015993 1.926170 8.129218 4.389508 35 H 5.106431 6.101029 3.316518 10.930724 6.141675 36 H 6.955740 8.969599 3.347921 7.718645 8.262956 37 H 6.896268 9.101468 4.065803 5.634874 8.114410 38 H 8.056679 10.295899 5.827849 3.491329 9.113974 39 H 6.623645 8.678024 4.887657 3.492277 7.492251 40 H 5.165501 7.236053 2.525482 5.645532 6.256331 41 H 4.125866 4.411698 4.937676 10.680912 4.472355 42 H 7.024674 6.025621 8.283566 14.883941 6.961010 43 H 6.651596 5.946672 7.440748 14.657058 6.869597 44 H 3.262684 3.968800 4.036918 10.875102 4.124943 45 H 2.522476 4.196084 2.737453 9.113448 3.756089 46 H 5.645150 6.910131 3.002213 9.651589 6.643125 47 H 6.656286 7.875468 3.486575 10.576416 7.732306 48 H 6.074653 6.861046 4.184826 11.331532 6.938799 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346059 1.553554 0.000000 14 C 4.760561 2.549272 1.563835 0.000000 15 C 5.839169 3.921329 2.560272 1.535517 0.000000 16 C 5.443038 2.968044 2.521211 1.506481 2.487520 17 C 7.220765 4.774891 4.810216 3.917145 4.683984 18 C 6.668276 4.355243 4.256209 3.668887 4.359694 19 C 10.329971 8.891767 8.888851 8.909359 9.277189 20 C 7.372332 5.318696 5.261166 4.931392 5.495143 21 C 8.340877 6.338565 6.491839 6.137529 6.787137 22 C 9.211699 7.410130 7.553876 7.334000 7.902587 23 C 9.215195 7.603521 7.587592 7.528087 7.942610 24 C 8.348179 6.779825 6.569636 6.589187 6.879321 25 C 7.384032 5.594656 5.322101 5.229818 5.568220 26 C 3.218322 2.512414 1.526217 2.538100 3.003511 27 C 3.605814 3.567767 2.533156 3.629263 3.682329 28 C 4.237432 4.702538 3.806448 4.778963 4.684974 29 C 4.539629 5.064388 4.351027 5.133806 5.126134 30 C 4.232430 4.383419 3.849073 4.427622 4.658817 31 C 3.575478 3.107890 2.562995 3.125093 3.625033 32 H 3.131900 4.461698 5.200893 6.636393 7.615731 33 H 1.080477 2.854903 3.538946 4.812994 5.838216 34 H 4.374845 2.655329 1.924542 2.488029 3.075815 35 H 4.872755 2.750053 2.166477 1.092111 2.154495 36 H 8.144714 5.732888 5.869236 4.953816 5.683898 37 H 8.578990 6.487875 6.781076 6.303469 7.067087 38 H 10.039327 8.262419 8.510244 8.263379 8.882986 39 H 8.601802 7.243081 6.914355 7.064439 7.216400 40 H 6.851668 5.129229 4.619225 4.608387 4.789560 41 H 3.912898 3.807868 2.725420 3.871173 3.833174 42 H 5.363117 6.108967 5.433882 6.185457 6.093993 43 H 4.887217 5.066494 4.698358 5.102197 5.371842 44 H 2.733682 1.090367 2.190348 2.807904 4.226830 45 H 3.309035 1.090314 2.180516 2.761907 4.198672 46 H 6.023447 4.220530 2.781796 2.169516 1.092033 47 H 6.795330 4.715384 3.510904 2.171526 1.092348 48 H 5.800463 4.242378 2.824863 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734894 6.613661 5.702192 0.000000 20 C 3.596573 2.537510 1.474676 4.227597 0.000000 21 C 4.716933 3.034774 2.503546 3.719584 1.400250 22 C 5.972916 4.411629 3.775461 2.453549 2.420880 23 C 6.316442 5.202716 4.266764 1.435436 2.792161 24 C 5.538486 4.939350 3.764800 2.453793 2.421013 25 C 4.155874 3.756634 2.486853 3.720108 1.399863 26 C 3.866641 6.243138 5.748591 10.258947 6.749643 27 C 4.882212 7.240929 6.555028 10.498498 7.364172 28 C 6.137885 8.534793 7.909064 11.834353 8.745691 29 C 6.585739 8.991419 8.551386 12.879872 9.539344 30 C 5.874190 8.214132 7.955370 12.694192 9.079974 31 C 4.527790 6.848311 6.598249 11.451446 7.747378 32 H 6.812170 8.021442 7.119141 8.896241 7.199073 33 H 5.697753 7.609057 7.193438 11.235039 8.049787 34 H 2.452974 4.195275 3.175511 7.072084 3.772357 35 H 2.120051 4.267313 4.329120 9.790055 5.699091 36 H 3.489708 1.079779 2.208780 6.611400 2.940068 37 H 4.822889 2.753567 2.729226 4.584742 2.161139 38 H 6.859516 5.077127 4.648612 2.675373 3.403673 39 H 6.179929 5.875687 4.633381 2.675762 3.403982 40 H 3.778664 4.023022 2.686510 4.593601 2.150938 41 H 4.904129 7.143523 6.283574 9.740588 6.905656 42 H 7.650927 10.059227 9.629227 13.898528 10.611244 43 H 6.517787 8.773206 8.654896 13.585942 9.854575 44 H 3.356329 5.095699 4.951269 9.788003 6.059518 45 H 2.579469 3.930875 3.509042 8.030008 4.423384 46 H 2.771819 4.805812 4.202432 8.590591 5.102911 47 H 2.697425 4.501050 4.416723 9.468528 5.611712 48 H 3.440356 5.716477 5.412513 10.249748 6.538521 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005934 9.042514 8.998186 7.904896 6.702710 27 C 8.679005 9.581284 9.337828 8.132038 7.056857 28 C 10.062203 10.964586 10.698348 9.472411 8.421643 29 C 10.818396 11.820467 11.681099 10.510624 9.378357 30 C 10.293841 11.396455 11.419677 10.343305 9.121414 31 C 8.937348 10.064398 10.147800 9.122062 7.867765 32 H 7.957343 8.390983 8.115213 7.366323 6.878024 33 H 9.046913 10.005286 10.067664 9.182947 8.135489 34 H 5.091754 5.978416 5.818377 4.709300 3.526900 35 H 6.793382 8.061472 8.385723 7.534695 6.162448 36 H 2.942636 4.261983 5.272404 5.281510 4.281309 37 H 1.084397 2.133401 3.385690 3.873406 3.401982 38 H 2.146847 1.083862 2.157585 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872714 3.390748 2.142440 1.083569 41 H 8.239175 9.026526 8.651134 7.392601 6.419260 42 H 11.896398 12.887323 12.719949 11.529829 10.419489 43 H 11.021443 12.176230 12.282806 11.252771 9.998139 44 H 6.996840 8.149186 8.469542 7.717632 6.493468 45 H 5.341703 6.429156 6.724707 6.024339 4.851591 46 H 6.461648 7.448807 7.319194 6.159534 4.928047 47 H 6.817034 7.974619 8.117521 7.145048 5.828673 48 H 7.844140 8.946288 8.938136 7.824751 6.542664 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559814 5.492810 6.270285 7.037692 7.091142 33 H 3.049842 3.543610 3.918409 3.899895 3.446010 34 H 3.196770 3.609147 4.993487 5.876984 5.634935 35 H 2.758457 4.040160 4.998695 5.055750 4.099516 36 H 7.296787 8.316122 9.604953 10.031214 9.209449 37 H 8.304607 9.118389 10.487210 11.129026 10.480142 38 H 10.013838 10.597421 11.981604 12.807355 12.337624 39 H 8.131958 8.174664 9.461985 10.592999 10.567304 40 H 5.898293 6.137646 7.480699 8.486308 8.320382 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752662 3.992901 4.928459 4.987721 4.059042 45 H 3.461357 4.469139 5.690061 6.121648 5.430984 46 H 3.332389 3.678418 4.770644 5.476082 5.248247 47 H 4.010170 4.743002 5.666717 5.989911 5.425465 48 H 2.668748 3.205893 3.956662 4.270884 3.875540 31 32 33 34 35 31 C 0.000000 32 H 6.399888 0.000000 33 H 2.983895 4.162719 0.000000 34 H 4.434773 5.025330 4.939850 0.000000 35 H 2.823873 7.125629 4.717950 3.490891 0.000000 36 H 7.845973 8.835530 8.537873 5.235507 5.212385 37 H 9.101485 8.415103 9.218538 5.622231 6.806278 38 H 10.990927 9.137465 10.837008 6.999136 8.928240 39 H 9.422531 7.414191 9.463149 4.995936 8.072188 40 H 7.124749 6.525060 7.563304 2.752363 5.623864 41 H 3.367021 5.154744 4.126607 3.169565 4.522649 42 H 3.386795 7.796125 4.661894 6.930400 6.063034 43 H 2.135603 7.883698 3.961823 6.556505 4.572216 44 H 2.821672 5.161009 2.696182 3.633693 2.562635 45 H 4.113853 4.605383 3.796698 2.539874 3.070300 46 H 4.258916 7.389838 6.180191 2.647853 3.061402 47 H 4.432641 8.586479 6.758212 3.889014 2.512480 48 H 3.076705 7.833359 5.640779 3.742874 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726903 2.457379 0.000000 39 H 6.291870 4.957346 4.303482 0.000000 40 H 4.747492 4.298105 4.956559 2.472106 0.000000 41 H 8.219259 8.790065 10.064975 7.332739 5.455346 42 H 11.095139 12.212096 13.878718 11.571436 9.507736 43 H 9.719475 11.124048 13.085632 11.529162 9.238628 44 H 5.985790 7.000212 8.945378 8.242331 6.075933 45 H 4.836392 5.447384 7.241161 6.598896 4.561305 46 H 5.816671 6.899130 8.475744 6.380790 4.040708 47 H 5.393016 7.007437 8.908436 7.556065 5.157868 48 H 6.714293 8.125844 9.936785 8.085788 5.700242 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475714 5.984671 4.538837 0.000000 45 H 4.538502 7.176815 6.087543 1.771950 0.000000 46 H 3.518044 6.435952 6.082672 4.762078 4.411339 47 H 4.911888 6.909357 6.005881 4.906864 4.853023 48 H 3.563921 5.172112 4.573719 4.424107 4.756263 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729731 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4761250491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4336688087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000011 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3659 3589. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3666 3478. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 0.000001902 0.000001342 2 9 0.000000454 0.000001847 0.000001212 3 9 -0.000001508 -0.000000562 -0.000000777 4 8 -0.000000340 -0.000000393 -0.000000214 5 7 0.000001393 -0.000000369 -0.000000181 6 7 0.000001727 -0.000001211 -0.000000361 7 7 0.000002274 -0.000001310 -0.000000273 8 7 -0.000000180 0.000000405 -0.000000037 9 7 -0.000000072 -0.000003145 -0.000001960 10 6 0.000002148 -0.000001541 -0.000000681 11 6 0.000001692 -0.000000689 0.000000305 12 6 0.000000954 0.000000103 0.000000266 13 6 -0.000000345 0.000000544 0.000000075 14 6 -0.000000327 0.000001114 0.000000704 15 6 -0.000001796 0.000001551 0.000000494 16 6 -0.000000421 0.000001065 0.000000677 17 6 0.000000006 0.000001308 0.000000823 18 6 -0.000000194 0.000000551 0.000000312 19 6 -0.000000042 -0.000002455 -0.000001755 20 6 0.000000041 -0.000000286 -0.000000234 21 6 0.000000498 -0.000000428 -0.000000046 22 6 0.000000583 -0.000001258 -0.000000727 23 6 -0.000000387 -0.000001523 -0.000000786 24 6 -0.000000651 -0.000001716 -0.000001251 25 6 -0.000000443 -0.000001061 -0.000000836 26 6 -0.000000462 0.000000736 0.000000362 27 6 -0.000000723 -0.000000067 -0.000000496 28 6 -0.000001383 0.000000122 0.000000100 29 6 -0.000000772 0.000000762 0.000000253 30 6 -0.000000093 0.000001319 0.000000692 31 6 -0.000000086 0.000001133 0.000000834 32 1 0.000002355 -0.000002442 -0.000001066 33 1 0.000001787 0.000000043 0.000000377 34 1 -0.000000388 -0.000000433 -0.000000240 35 1 -0.000000311 0.000001792 0.000001132 36 1 0.000000424 0.000001444 0.000001075 37 1 0.000000927 0.000000177 0.000000318 38 1 0.000000911 -0.000001072 -0.000000548 39 1 -0.000001025 -0.000002270 -0.000001647 40 1 -0.000000986 -0.000000975 -0.000000842 41 1 -0.000001124 -0.000000613 -0.000000614 42 1 -0.000001042 0.000000787 0.000000349 43 1 -0.000000122 0.000001903 0.000001191 44 1 0.000001421 0.000000870 0.000000889 45 1 0.000001233 0.000000226 0.000000494 46 1 -0.000001964 0.000000746 0.000000040 47 1 -0.000002022 0.000001910 0.000000742 48 1 -0.000001885 0.000001461 0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000364 RMS 0.000000077 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 DE= 5.68D-11 DEPred=-1.33D-10 R=-4.28D-01 Trust test=-4.28D-01 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00073 0.00206 0.00309 0.00413 Eigenvalues --- 0.00749 0.00770 0.00987 0.01085 0.01360 Eigenvalues --- 0.01368 0.01585 0.01695 0.01806 0.01842 Eigenvalues --- 0.01880 0.01966 0.01976 0.02020 0.02166 Eigenvalues --- 0.02189 0.02208 0.02221 0.02240 0.02297 Eigenvalues --- 0.02366 0.02444 0.02602 0.02777 0.02909 Eigenvalues --- 0.03052 0.03525 0.03734 0.04207 0.04357 Eigenvalues --- 0.04753 0.05080 0.05156 0.05318 0.05582 Eigenvalues --- 0.05758 0.06139 0.06500 0.06809 0.07280 Eigenvalues --- 0.08132 0.08568 0.08781 0.08959 0.09998 Eigenvalues --- 0.10968 0.11508 0.12692 0.12811 0.13816 Eigenvalues --- 0.13981 0.14164 0.14519 0.14822 0.15155 Eigenvalues --- 0.15390 0.15556 0.15746 0.15921 0.15971 Eigenvalues --- 0.17003 0.17629 0.17970 0.18779 0.19498 Eigenvalues --- 0.19864 0.20974 0.21285 0.21530 0.21939 Eigenvalues --- 0.22369 0.22386 0.22574 0.22969 0.23545 Eigenvalues --- 0.24040 0.24814 0.24822 0.25213 0.26559 Eigenvalues --- 0.27168 0.27638 0.28124 0.29349 0.29533 Eigenvalues --- 0.30683 0.32027 0.32215 0.32448 0.32910 Eigenvalues --- 0.33906 0.34218 0.34590 0.34650 0.34747 Eigenvalues --- 0.34827 0.35147 0.35342 0.35519 0.35601 Eigenvalues --- 0.35657 0.35734 0.35760 0.35942 0.36226 Eigenvalues --- 0.36379 0.37405 0.37710 0.39010 0.39404 Eigenvalues --- 0.40793 0.41457 0.41883 0.42387 0.43517 Eigenvalues --- 0.44522 0.44531 0.45647 0.46157 0.47128 Eigenvalues --- 0.47860 0.48389 0.48790 0.49347 0.49646 Eigenvalues --- 0.50451 0.51269 0.53729 0.54787 0.58716 Eigenvalues --- 0.61183 0.63794 1.25784 Eigenvalue 1 is 4.67D-11 Eigenvector: D19 D17 D18 D55 D56 1 -0.22794 -0.22420 -0.22047 0.20224 0.19278 D61 D54 D62 D60 D30 1 0.17992 0.17929 0.17046 0.15697 0.14418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 210 209 208 207 206 RFO step: Lambda=-4.31917620D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.08085 0.02881 0.65715 0.07315 0.32174 Iteration 1 RMS(Cart)= 0.00002605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 -0.00001 -0.00001 3.27537 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00001 0.00000 3.14151 A85 3.14189 0.00000 0.00000 -0.00002 -0.00002 3.14187 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00806 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84896 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00001 0.00001 -2.94999 D8 0.00508 0.00000 0.00000 -0.00001 -0.00001 0.00507 D9 3.08667 0.00000 0.00000 -0.00001 -0.00001 3.08666 D10 -0.00608 0.00000 0.00000 0.00001 0.00001 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00001 0.00001 -3.08131 D13 0.06781 0.00000 0.00000 0.00001 0.00001 0.06782 D14 -1.58259 0.00000 0.00000 0.00000 0.00000 -1.58259 D15 2.55897 0.00000 0.00000 0.00001 0.00001 2.55898 D16 0.51527 0.00000 0.00000 0.00000 0.00000 0.51528 D17 1.48601 0.00000 0.00000 -0.00001 0.00000 1.48601 D18 -0.65561 0.00000 0.00000 0.00000 0.00000 -0.65561 D19 -2.69931 0.00000 0.00000 -0.00001 0.00000 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00261 D21 3.13199 0.00000 0.00000 0.00000 0.00001 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00411 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00000 0.00003 0.00003 0.95275 D31 3.07485 0.00000 0.00000 0.00002 0.00003 3.07488 D32 -1.09202 0.00000 0.00000 0.00002 0.00002 -1.09200 D33 3.07681 0.00000 0.00000 0.00002 0.00003 3.07683 D34 -1.08425 0.00000 0.00000 0.00002 0.00002 -1.08422 D35 1.03206 0.00000 0.00000 0.00002 0.00002 1.03208 D36 -1.11123 0.00000 0.00000 0.00002 0.00003 -1.11120 D37 1.01091 0.00000 0.00000 0.00002 0.00002 1.01093 D38 3.12722 0.00000 0.00000 0.00002 0.00002 3.12724 D39 -1.04233 0.00000 0.00000 0.00001 0.00001 -1.04232 D40 1.08946 0.00000 0.00000 0.00001 0.00001 1.08947 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13059 D42 3.12829 0.00000 0.00000 0.00001 0.00001 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00001 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00001 0.00001 1.02373 D46 -3.12767 0.00000 0.00000 0.00001 0.00001 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00001 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 -0.00001 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00001 0.00002 1.00707 D55 3.10352 0.00000 0.00000 0.00002 0.00002 3.10353 D56 -1.08916 0.00000 0.00000 0.00001 0.00002 -1.08915 D57 -1.13154 0.00000 0.00000 0.00002 0.00002 -1.13152 D58 0.96493 0.00000 0.00000 0.00002 0.00002 0.96494 D59 3.05543 0.00000 0.00000 0.00002 0.00002 3.05545 D60 3.08502 0.00000 0.00000 0.00002 0.00002 3.08503 D61 -1.10170 0.00000 0.00000 0.00002 0.00002 -1.10169 D62 0.98880 0.00000 0.00000 0.00002 0.00002 0.98882 D63 2.36969 0.00000 0.00000 -0.00001 -0.00001 2.36968 D64 -0.78750 0.00000 0.00000 -0.00002 -0.00001 -0.78751 D65 -1.76455 0.00000 0.00000 -0.00001 -0.00001 -1.76457 D66 1.36144 0.00000 0.00000 -0.00002 -0.00001 1.36143 D67 0.30966 0.00000 0.00000 -0.00001 -0.00002 0.30965 D68 -2.84753 0.00000 0.00000 -0.00002 -0.00001 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01465 D70 3.13763 0.00000 0.00000 0.00000 0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 0.00001 0.00001 2.83197 D74 -0.30741 0.00000 0.00000 0.00001 0.00001 -0.30740 D75 -0.32082 0.00000 0.00000 0.00001 0.00001 -0.32081 D76 2.82299 0.00000 0.00000 0.00001 0.00001 2.82300 D77 3.13259 0.00000 0.00000 0.00001 0.00001 3.13260 D78 -0.02753 0.00000 0.00000 0.00001 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00001 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 -0.00001 -0.00001 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 -0.00001 -0.00001 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 -0.00002 -0.00002 3.13795 D90 0.00040 0.00000 0.00000 0.00000 -0.00001 0.00039 D91 0.00602 0.00000 0.00000 -0.00002 -0.00001 0.00601 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D94 0.00318 0.00000 0.00000 0.00001 0.00001 0.00319 D95 -0.00401 0.00000 0.00000 0.00000 0.00001 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00001 0.00001 3.13841 D100 0.00335 0.00000 0.00000 0.00001 0.00001 0.00336 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00001 0.00001 -0.02213 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13916 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 -0.00001 -0.00001 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.415065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992905 7.927724 6.677280 2 9 0 -2.006943 10.812362 2.835660 3 9 0 2.412117 9.469352 -0.000040 4 8 0 1.072991 8.393422 4.471302 5 7 0 1.117234 11.169771 5.084397 6 7 0 2.151852 10.906640 5.914577 7 7 0 2.699502 12.551034 4.462222 8 7 0 -0.511401 7.358179 6.486244 9 7 0 3.789831 4.281866 11.978539 10 6 0 3.071516 11.759478 5.502954 11 6 0 1.463903 12.145445 4.227262 12 6 0 -0.104874 10.396157 5.145347 13 6 0 -0.064465 9.169030 4.193477 14 6 0 -1.365197 8.319475 4.372194 15 6 0 -1.373786 7.104275 3.433565 16 6 0 -1.499401 7.859332 5.800389 17 6 0 -2.209276 7.235669 8.040562 18 6 0 -0.890965 7.007088 7.765343 19 6 0 2.997856 4.744195 11.268396 20 6 0 0.109663 6.428934 8.681396 21 6 0 -0.108409 6.398399 10.064224 22 6 0 0.832815 5.843543 10.916353 23 6 0 2.017498 5.316108 10.389596 24 6 0 2.251258 5.348860 9.010507 25 6 0 1.300570 5.902544 8.167324 26 6 0 0.062509 9.652371 2.751398 27 6 0 1.188034 9.325415 1.997191 28 6 0 1.313328 9.799616 0.701618 29 6 0 0.353029 10.600206 0.105830 30 6 0 -0.775513 10.932544 0.846871 31 6 0 -0.899198 10.457736 2.141311 32 1 0 4.042643 11.816832 5.973946 33 1 0 0.794328 12.524856 3.468879 34 1 0 0.904586 7.946441 5.320451 35 1 0 -2.219783 8.957083 4.135876 36 1 0 -2.757798 7.022057 8.945778 37 1 0 -1.011581 6.825516 10.485850 38 1 0 0.658232 5.825379 11.985907 39 1 0 3.169968 4.940364 8.605393 40 1 0 1.475379 5.924212 7.098169 41 1 0 1.961327 8.705378 2.430209 42 1 0 0.485539 10.953726 -0.909405 43 1 0 -1.558825 11.555823 0.432539 44 1 0 -0.946232 11.045152 4.900767 45 1 0 -0.210221 10.061460 6.177657 46 1 0 -0.494640 6.482319 3.614703 47 1 0 -2.270419 6.502954 3.599958 48 1 0 -1.365041 7.426686 2.389993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904212 0.000000 3 F 8.727971 5.419683 0.000000 4 O 4.649163 4.244124 4.789967 0.000000 5 N 5.471872 3.865881 5.515400 2.843581 0.000000 6 N 5.993678 5.175345 6.092309 3.092450 1.352358 7 N 7.660611 5.274401 5.430574 4.464454 2.190562 8 N 2.553182 5.243548 7.421313 2.764420 4.375598 9 N 9.348858 12.642871 13.126098 8.980240 10.105207 10 C 7.269015 5.813968 5.996868 4.048301 2.083786 11 C 6.607185 3.969942 5.092216 3.780217 1.344172 12 C 4.096425 3.020885 5.802518 2.419224 1.447668 13 C 4.035576 2.883995 4.879471 1.404478 2.488597 14 C 2.848916 2.997876 5.891244 2.441322 3.846282 15 C 3.717701 3.808974 5.631722 2.953898 5.045660 16 C 1.733254 4.215164 7.178936 2.944304 4.280004 17 C 1.718009 6.318598 9.539282 4.985306 5.939843 18 C 2.539607 6.326713 8.790579 4.077959 5.343058 19 C 8.191607 11.531769 12.233064 7.951255 9.114089 20 C 3.986073 7.607042 9.482234 4.744692 6.035656 21 C 4.704311 8.679841 10.820038 6.054470 7.004775 22 C 6.078625 9.902069 11.610698 6.935290 7.903247 23 C 6.760619 10.171867 11.195968 6.737074 7.951163 24 C 6.292514 9.279594 9.909303 5.591248 7.112198 25 C 4.975491 7.966969 8.981286 4.462829 6.105877 26 C 5.265217 2.373880 3.622784 2.358834 2.976211 27 C 6.429387 3.622419 2.346919 2.646332 3.596874 28 C 7.599748 4.074800 1.344892 4.030591 4.596143 29 C 7.843557 3.614754 2.351570 4.944248 5.068978 30 C 6.923831 2.342252 3.608209 4.795894 4.647084 31 C 5.599963 1.354614 4.065353 3.685075 3.637958 32 H 8.069620 6.888780 6.622520 4.774569 3.125381 33 H 6.765397 3.343758 4.897626 4.260428 2.133171 34 H 4.126957 4.781704 5.735812 0.974273 3.238950 35 H 2.848865 2.275505 6.230788 3.357467 4.114773 36 H 2.453893 7.229366 10.618142 6.047852 6.865105 37 H 4.432348 8.683956 11.343080 6.555803 7.251213 38 H 6.777329 10.756402 12.649806 7.952117 8.740941 39 H 7.114980 9.724741 9.753950 5.780279 7.444236 40 H 4.914954 7.361356 7.989372 3.627581 5.630225 41 H 6.571664 4.511202 2.587079 2.247781 3.718929 42 H 8.877727 4.500885 2.596539 5.987676 6.030868 43 H 7.363184 2.555100 4.506535 5.765313 5.380530 44 H 4.130766 2.333231 6.146508 3.360561 2.075365 45 H 3.542002 3.867947 6.737299 2.709360 2.045900 46 H 4.208314 4.652229 5.517061 2.616016 5.170139 47 H 3.467256 4.384582 6.609511 3.938464 5.954740 48 H 4.613221 3.474688 4.914434 3.348197 5.237574 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473398 6.432130 0.000000 9 N 9.129197 11.227776 7.624277 0.000000 10 C 1.320056 1.359440 5.759825 9.917855 0.000000 11 C 2.203394 1.321519 5.650021 11.283976 2.088248 12 C 2.438262 3.602038 3.345531 9.962218 3.475051 13 C 3.300536 4.376036 2.955624 9.967304 4.273117 14 C 4.630551 5.868217 2.474321 10.036587 5.726837 15 C 5.748350 6.878735 3.182299 10.375236 6.761212 16 C 4.757181 6.436889 1.302957 8.885031 6.016053 17 C 6.084018 8.071785 2.305145 7.760277 7.402098 18 C 5.281153 7.384944 1.379648 6.862048 6.588237 19 C 8.206999 10.361455 6.482034 1.159860 9.080746 20 C 5.645855 7.873297 2.463312 5.387457 6.876755 21 C 6.530895 8.781897 3.726328 4.831210 7.723877 22 C 7.238271 9.493722 4.871027 3.508706 8.325560 23 C 7.162255 9.377795 5.079522 2.595296 8.155197 24 C 6.362671 8.529896 4.247534 3.509259 7.353351 25 C 5.553425 7.738683 2.868473 4.832016 6.673739 26 C 3.993025 4.275850 4.420607 11.308200 4.589671 27 C 4.333028 4.331920 5.187455 11.481901 4.665034 28 C 5.394773 4.861473 6.538513 12.796389 5.475866 29 C 6.088613 5.318818 7.208860 13.881435 6.153294 30 C 5.852502 5.269346 6.681943 13.747287 6.096110 31 C 4.873187 4.766462 5.351269 12.525949 5.362997 32 H 2.099301 2.151369 6.393852 9.638192 1.080838 33 H 3.231553 2.148745 6.124049 12.220238 3.147832 34 H 3.266717 5.016030 1.926173 8.129199 4.389549 35 H 5.106441 6.101012 3.316519 10.930712 6.141674 36 H 6.955776 8.969614 3.347923 7.718661 8.262995 37 H 6.896333 9.101526 4.065803 5.634877 8.114487 38 H 8.056746 10.295972 5.827848 3.491332 9.114063 39 H 6.623707 8.678104 4.887647 3.492272 7.492338 40 H 5.165568 7.236122 2.525471 5.645529 6.256412 41 H 4.125854 4.411694 4.937687 10.680893 4.472337 42 H 7.024639 6.025563 8.283566 14.883923 6.960953 43 H 6.651564 5.946607 7.440743 14.657035 6.869544 44 H 3.262686 3.968800 4.036903 10.875072 4.124947 45 H 2.522485 4.196091 2.737456 9.113416 3.756100 46 H 5.645171 6.910146 3.002193 9.651551 6.643144 47 H 6.656305 7.875460 3.486575 10.576412 7.732315 48 H 6.074645 6.861019 4.184814 11.331497 6.938779 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346057 1.553554 0.000000 14 C 4.760552 2.549272 1.563838 0.000000 15 C 5.839163 3.921329 2.560273 1.535516 0.000000 16 C 5.443038 2.968041 2.521214 1.506481 2.487519 17 C 7.220762 4.774878 4.810214 3.917145 4.683987 18 C 6.668293 4.355239 4.256210 3.668885 4.359687 19 C 10.330009 8.891756 8.888838 8.909347 9.277166 20 C 7.372366 5.318696 5.261165 4.931387 5.495129 21 C 8.340913 6.338567 6.491841 6.137529 6.787127 22 C 9.211741 7.410132 7.553875 7.333997 7.902572 23 C 9.215241 7.603519 7.587587 7.528079 7.942589 24 C 8.348229 6.779825 6.569631 6.589177 6.879296 25 C 7.384076 5.594656 5.322096 5.229807 5.568197 26 C 3.218306 2.512415 1.526216 2.538098 3.003513 27 C 3.605813 3.567771 2.533157 3.629263 3.682330 28 C 4.237423 4.702541 3.806447 4.778959 4.684974 29 C 4.539604 5.064390 4.351026 5.133800 5.126133 30 C 4.232394 4.383419 3.849070 4.427613 4.658815 31 C 3.575443 3.107889 2.562992 3.125085 3.625032 32 H 3.131899 4.461703 5.200890 6.636403 7.615736 33 H 1.080476 2.854903 3.538946 4.812978 5.838207 34 H 4.374875 2.655331 1.924540 2.488024 3.075803 35 H 4.872735 2.750055 2.166480 1.092111 2.154495 36 H 8.144707 5.732872 5.869233 4.953816 5.683902 37 H 8.579020 6.487878 6.781079 6.303470 7.067080 38 H 10.039368 8.262421 8.510244 8.263377 8.882974 39 H 8.601853 7.243078 6.914345 7.064424 7.216371 40 H 6.851713 5.129230 4.619220 4.608372 4.789532 41 H 3.912913 3.807873 2.725421 3.871175 3.833176 42 H 5.363090 6.108969 5.433880 6.185450 6.093993 43 H 4.887172 5.066493 4.698356 5.102188 5.371841 44 H 2.733679 1.090366 2.190345 2.807889 4.226819 45 H 3.309037 1.090314 2.180515 2.761916 4.198675 46 H 6.023463 4.220535 2.781806 2.169517 1.092034 47 H 6.795320 4.715383 3.510905 2.171525 1.092348 48 H 5.800445 4.242376 2.824857 2.173981 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734888 6.613666 5.702192 0.000000 20 C 3.596571 2.537512 1.474676 4.227597 0.000000 21 C 4.716935 3.034777 2.503547 3.719584 1.400251 22 C 5.972915 4.411632 3.775462 2.453550 2.420881 23 C 6.316438 5.202720 4.266764 1.435435 2.792161 24 C 5.538480 4.939352 3.764800 2.453791 2.421013 25 C 4.155868 3.756635 2.486851 3.720107 1.399863 26 C 3.866640 6.243133 5.748590 10.258934 6.749641 27 C 4.882215 7.240931 6.555033 10.498489 7.364176 28 C 6.137885 8.534792 7.909067 11.834345 8.745695 29 C 6.585734 8.991412 8.551384 12.879862 9.539343 30 C 5.874180 8.214119 7.955362 12.694178 9.079968 31 C 4.527781 6.848298 6.598241 11.451430 7.747371 32 H 6.812208 8.021499 7.119215 8.896346 7.199171 33 H 5.697741 7.609035 7.193440 11.235065 8.049805 34 H 2.452975 4.195275 3.175513 7.072072 3.772357 35 H 2.120050 4.267312 4.329119 9.790047 5.699088 36 H 3.489708 1.079779 2.208782 6.611412 2.940072 37 H 4.822891 2.753567 2.729225 4.584742 2.161138 38 H 6.859517 5.077132 4.648613 2.675373 3.403675 39 H 6.179921 5.875689 4.633380 2.675760 3.403981 40 H 3.778655 4.023022 2.686508 4.593601 2.150937 41 H 4.904136 7.143531 6.283583 9.740581 6.905664 42 H 7.650922 10.059219 9.629225 13.898520 10.611244 43 H 6.517775 8.773188 8.654885 13.585927 9.854566 44 H 3.356303 5.095660 4.951244 9.787982 6.059500 45 H 2.579474 3.930869 3.509038 8.029986 4.423379 46 H 2.771811 4.805803 4.202413 8.590554 5.102883 47 H 2.697430 4.501064 4.416728 9.468522 5.611710 48 H 3.440355 5.716481 5.412505 10.249716 6.538503 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414400 2.789164 2.407569 1.386121 0.000000 26 C 8.005935 9.042513 8.998180 7.904890 6.702706 27 C 8.679010 9.581287 9.337828 8.132038 7.056859 28 C 10.062208 10.964589 10.698347 9.472412 8.421645 29 C 10.818398 11.820467 11.681096 10.510622 9.378355 30 C 10.293838 11.396452 11.419670 10.343298 9.121406 31 C 8.937344 10.064393 10.147791 9.122052 7.867756 32 H 7.957451 8.391100 8.115330 7.366439 6.878130 33 H 9.046933 10.005313 10.067697 9.182984 8.135520 34 H 5.091756 5.978415 5.818372 4.709295 3.526897 35 H 6.793385 8.061473 8.385718 7.534687 6.162440 36 H 2.942640 4.261990 5.272412 5.281517 4.281314 37 H 1.084397 2.133401 3.385690 3.873405 3.401982 38 H 2.146848 1.083861 2.157584 3.408490 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083568 41 H 8.239184 9.026532 8.651136 7.392604 6.419266 42 H 11.896400 12.887324 12.719948 11.529828 10.419488 43 H 11.021438 12.176224 12.282797 11.252762 9.998130 44 H 6.996825 8.149173 8.469527 7.717619 6.493453 45 H 5.341702 6.429151 6.724695 6.024327 4.851582 46 H 6.461621 7.448776 7.319158 6.159496 4.928010 47 H 6.817035 7.974617 8.117514 7.145036 5.828661 48 H 7.844127 8.946269 8.938108 7.824717 6.542633 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394882 2.378962 2.720498 2.394066 1.384311 32 H 5.559782 5.492771 6.270228 7.037629 7.091085 33 H 3.049837 3.543627 3.918421 3.899887 3.445981 34 H 3.196769 3.609151 4.993491 5.876986 5.634933 35 H 2.758453 4.040156 4.998687 5.055738 4.099502 36 H 7.296782 8.316123 9.604951 10.031205 9.209433 37 H 8.304609 9.118395 10.487215 11.129027 10.480139 38 H 10.013837 10.597424 11.981607 12.807356 12.337621 39 H 8.131948 8.174660 9.461982 10.592994 10.567294 40 H 5.898287 6.137648 7.480701 8.486306 8.320374 41 H 2.146036 1.081634 2.145993 3.402901 3.867495 42 H 3.908191 3.404878 2.147696 1.083161 2.162222 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752669 3.992912 4.928472 4.987733 4.059052 45 H 3.461357 4.469136 5.690059 6.121649 5.430988 46 H 3.332408 3.678441 4.770668 5.476104 5.248264 47 H 4.010166 4.742999 5.666710 5.989898 5.425448 48 H 2.668743 3.205878 3.956649 4.270877 3.875540 31 32 33 34 35 31 C 0.000000 32 H 6.399845 0.000000 33 H 2.983865 4.162717 0.000000 34 H 4.434769 5.025374 4.939875 0.000000 35 H 2.823861 7.125633 4.717918 3.490888 0.000000 36 H 7.845958 8.835590 8.537846 5.235507 5.212384 37 H 9.101482 8.415206 9.218550 5.622233 6.806283 38 H 10.990923 9.137583 10.837033 6.999135 8.928244 39 H 9.422519 7.414302 9.463189 4.995927 8.072176 40 H 7.124738 6.525158 7.563337 2.752361 5.623852 41 H 3.367020 5.154715 4.126636 3.169572 4.522647 42 H 3.386794 7.796054 4.661885 6.930402 6.063020 43 H 2.135604 7.883638 3.961781 6.556502 4.572201 44 H 2.821678 5.161015 2.696178 3.633687 2.562621 45 H 4.113856 4.605397 3.796699 2.539863 3.070319 46 H 4.258931 7.389857 6.180206 2.647841 3.061405 47 H 4.432629 8.586493 6.758191 3.889011 2.512473 48 H 3.076706 7.833335 5.640763 3.742852 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726911 2.457381 0.000000 39 H 6.291878 4.957345 4.303481 0.000000 40 H 4.747495 4.298104 4.956559 2.472107 0.000000 41 H 8.219267 8.790074 10.064980 7.332737 5.455353 42 H 11.095129 12.212097 13.878719 11.571433 9.507735 43 H 9.719455 11.124043 13.085627 11.529150 9.238617 44 H 5.985748 7.000196 8.945365 8.242317 6.075920 45 H 4.836384 5.447387 7.241157 6.598879 4.561294 46 H 5.816663 6.899107 8.475715 6.380749 4.040668 47 H 5.393033 7.007441 8.908437 7.556049 5.157851 48 H 6.714300 8.125838 9.936770 8.085747 5.700205 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950473 2.518483 0.000000 44 H 4.475724 5.984683 4.538845 0.000000 45 H 4.538496 7.176815 6.087548 1.771951 0.000000 46 H 3.518066 6.435975 6.082688 4.762074 4.411335 47 H 4.911890 6.909343 6.005863 4.906846 4.853031 48 H 3.563902 5.172106 4.573724 4.424103 4.756264 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319098 0.0729730 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4765362466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4340799456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000011 0.000005 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 3665 3343. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3665 3343. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000626 0.000002184 0.000001809 2 9 0.000000445 0.000001657 0.000000800 3 9 -0.000001172 -0.000000693 -0.000000991 4 8 -0.000000168 0.000000689 -0.000001079 5 7 0.000000852 -0.000000791 0.000001179 6 7 0.000002923 -0.000001479 -0.000000963 7 7 0.000002658 -0.000001651 0.000000951 8 7 -0.000002256 0.000001632 -0.000001016 9 7 -0.000000405 -0.000003787 -0.000001784 10 6 0.000001277 -0.000001641 -0.000000512 11 6 0.000001979 -0.000000449 -0.000001360 12 6 0.000002657 -0.000000009 -0.000000145 13 6 -0.000001373 -0.000000450 0.000000930 14 6 -0.000000472 0.000001566 0.000000915 15 6 -0.000001307 0.000000848 0.000000634 16 6 0.000002043 0.000000338 0.000000939 17 6 0.000000299 0.000000952 0.000000281 18 6 0.000000493 0.000000161 0.000000665 19 6 0.000000149 -0.000001845 -0.000001953 20 6 -0.000000535 -0.000000367 0.000000723 21 6 0.000000976 -0.000000645 -0.000000751 22 6 0.000000731 -0.000001092 -0.000000872 23 6 -0.000000246 -0.000001551 -0.000000670 24 6 -0.000000758 -0.000001113 -0.000002033 25 6 0.000000062 -0.000001504 -0.000000187 26 6 -0.000000881 0.000000738 0.000000086 27 6 -0.000000621 -0.000000205 -0.000000003 28 6 -0.000001721 0.000000472 -0.000000401 29 6 -0.000000517 0.000000458 0.000000589 30 6 -0.000000339 0.000001527 0.000000867 31 6 -0.000000223 0.000001786 0.000001105 32 1 0.000001863 -0.000002537 -0.000000916 33 1 0.000001085 0.000000134 -0.000000213 34 1 -0.000000300 -0.000000910 0.000000494 35 1 -0.000000048 0.000001645 0.000000978 36 1 0.000000408 0.000001386 0.000001117 37 1 0.000000589 0.000000321 0.000000639 38 1 0.000000698 -0.000001014 -0.000000436 39 1 -0.000001107 -0.000002380 -0.000001599 40 1 -0.000000832 -0.000000934 -0.000000856 41 1 -0.000000998 -0.000000682 -0.000000655 42 1 -0.000000799 0.000000690 0.000000072 43 1 -0.000000104 0.000001835 0.000001280 44 1 0.000000808 0.000001480 0.000001038 45 1 0.000001245 0.000000545 0.000000459 46 1 -0.000002523 0.000001201 -0.000000059 47 1 -0.000001929 0.000001872 0.000000791 48 1 -0.000001977 0.000001612 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003787 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 0.000001669 RMS 0.000000324 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 DE= 3.73D-11 DEPred=-1.42D-11 R=-2.64D+00 Trust test=-2.64D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00205 0.00326 0.00412 0.00675 Eigenvalues --- 0.00743 0.00817 0.00989 0.01116 0.01279 Eigenvalues --- 0.01522 0.01580 0.01689 0.01781 0.01815 Eigenvalues --- 0.01919 0.01961 0.02022 0.02087 0.02143 Eigenvalues --- 0.02164 0.02211 0.02223 0.02269 0.02306 Eigenvalues --- 0.02341 0.02446 0.02503 0.02678 0.02831 Eigenvalues --- 0.02920 0.03380 0.03576 0.03867 0.04661 Eigenvalues --- 0.04784 0.05051 0.05108 0.05351 0.05537 Eigenvalues --- 0.05556 0.05692 0.06362 0.06610 0.06932 Eigenvalues --- 0.07857 0.08463 0.08565 0.09035 0.09736 Eigenvalues --- 0.10994 0.11337 0.13035 0.13456 0.13905 Eigenvalues --- 0.14133 0.14517 0.14601 0.15148 0.15201 Eigenvalues --- 0.15585 0.15646 0.15769 0.15898 0.15944 Eigenvalues --- 0.17240 0.17660 0.18526 0.18738 0.19289 Eigenvalues --- 0.20061 0.20941 0.21196 0.21631 0.21956 Eigenvalues --- 0.22178 0.22522 0.22774 0.23047 0.23638 Eigenvalues --- 0.23798 0.24350 0.24897 0.26126 0.26886 Eigenvalues --- 0.27374 0.27597 0.28626 0.28766 0.29321 Eigenvalues --- 0.30392 0.31766 0.32617 0.32907 0.33566 Eigenvalues --- 0.33969 0.34127 0.34304 0.34597 0.34793 Eigenvalues --- 0.34981 0.35216 0.35428 0.35468 0.35594 Eigenvalues --- 0.35621 0.35772 0.35869 0.35906 0.36252 Eigenvalues --- 0.36656 0.37194 0.37780 0.39033 0.39532 Eigenvalues --- 0.40109 0.40504 0.41378 0.42209 0.42854 Eigenvalues --- 0.44204 0.44544 0.45436 0.45650 0.46575 Eigenvalues --- 0.47836 0.48007 0.48348 0.48843 0.49569 Eigenvalues --- 0.50090 0.51154 0.52291 0.54429 0.58853 Eigenvalues --- 0.59774 0.63003 1.25388 Eigenvalue 1 is 1.91D-10 Eigenvector: D15 D91 A85 D21 D16 1 -0.23740 0.22414 0.20721 0.20257 -0.19657 D23 D18 D14 D43 D19 1 -0.19094 -0.18585 -0.18307 0.14595 -0.14502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 211 210 209 208 207 RFO step: Lambda=-6.17124289D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03605 -0.00740 0.03467 0.86939 0.06729 Iteration 1 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27537 0.00000 0.00001 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73570 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 0.00000 0.00000 -0.00001 3.14150 A85 3.14187 0.00000 0.00001 0.00001 0.00002 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00806 0.00000 0.00000 0.00000 0.00001 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84896 D7 -2.94999 0.00000 -0.00001 0.00000 -0.00001 -2.94999 D8 0.00507 0.00000 0.00001 0.00000 0.00001 0.00508 D9 3.08666 0.00000 0.00001 0.00000 0.00001 3.08667 D10 -0.00608 0.00000 -0.00001 0.00000 -0.00001 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08131 0.00000 -0.00001 0.00000 -0.00001 -3.08132 D13 0.06782 0.00000 -0.00001 0.00000 -0.00001 0.06781 D14 -1.58259 0.00000 0.00000 -0.00001 -0.00001 -1.58259 D15 2.55898 0.00000 -0.00001 -0.00001 -0.00001 2.55897 D16 0.51528 0.00000 0.00000 -0.00001 -0.00001 0.51527 D17 1.48601 0.00000 0.00001 -0.00001 0.00000 1.48601 D18 -0.65561 0.00000 0.00000 -0.00001 -0.00001 -0.65562 D19 -2.69932 0.00000 0.00001 -0.00001 0.00000 -2.69932 D20 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 -0.00001 -3.13534 D24 0.00411 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95275 0.00000 -0.00003 0.00000 -0.00003 0.95272 D31 3.07488 0.00000 -0.00002 0.00000 -0.00003 3.07485 D32 -1.09200 0.00000 -0.00002 0.00000 -0.00002 -1.09202 D33 3.07683 0.00000 -0.00002 0.00000 -0.00002 3.07681 D34 -1.08422 0.00000 -0.00002 0.00000 -0.00002 -1.08424 D35 1.03208 0.00000 -0.00002 0.00000 -0.00002 1.03207 D36 -1.11120 0.00000 -0.00003 0.00000 -0.00002 -1.11122 D37 1.01093 0.00000 -0.00002 0.00000 -0.00002 1.01091 D38 3.12724 0.00000 -0.00002 0.00000 -0.00002 3.12722 D39 -1.04232 0.00000 -0.00001 0.00000 -0.00001 -1.04233 D40 1.08947 0.00000 -0.00001 0.00000 0.00000 1.08946 D41 -3.13059 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 -0.00001 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 -0.00001 0.00001 0.00000 -1.02309 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 -0.00001 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 -0.00001 0.00001 0.00000 -3.12766 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00001 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00001 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00001 1.04244 D54 1.00707 0.00000 -0.00001 0.00000 -0.00001 1.00706 D55 3.10353 0.00000 -0.00001 0.00000 -0.00001 3.10352 D56 -1.08915 0.00000 -0.00001 0.00000 -0.00001 -1.08916 D57 -1.13152 0.00000 -0.00002 0.00000 -0.00001 -1.13154 D58 0.96494 0.00000 -0.00002 0.00000 -0.00001 0.96493 D59 3.05545 0.00000 -0.00002 0.00000 -0.00001 3.05543 D60 3.08503 0.00000 -0.00002 0.00000 -0.00001 3.08502 D61 -1.10169 0.00000 -0.00002 0.00000 -0.00001 -1.10170 D62 0.98882 0.00000 -0.00002 0.00000 -0.00001 0.98881 D63 2.36968 0.00000 0.00002 -0.00001 0.00001 2.36969 D64 -0.78751 0.00000 0.00002 -0.00001 0.00001 -0.78750 D65 -1.76457 0.00000 0.00002 -0.00001 0.00001 -1.76456 D66 1.36143 0.00000 0.00002 -0.00001 0.00001 1.36144 D67 0.30965 0.00000 0.00002 -0.00001 0.00001 0.30966 D68 -2.84754 0.00000 0.00002 -0.00001 0.00001 -2.84753 D69 -0.01465 0.00000 0.00000 0.00000 -0.00001 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 -0.00001 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 -0.00001 0.00000 -0.00001 2.83197 D74 -0.30740 0.00000 -0.00001 0.00000 -0.00001 -0.30741 D75 -0.32081 0.00000 -0.00001 0.00000 -0.00001 -0.32082 D76 2.82300 0.00000 -0.00001 0.00000 -0.00001 2.82299 D77 3.13260 0.00000 -0.00001 0.00000 -0.00001 3.13259 D78 -0.02753 0.00000 -0.00001 0.00000 -0.00001 -0.02753 D79 -0.01120 0.00000 -0.00001 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 -0.00001 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00001 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00001 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00001 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13795 0.00000 0.00002 0.00000 0.00002 3.13797 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D91 0.00601 0.00000 0.00001 0.00001 0.00002 0.00603 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14156 0.00000 -0.00002 0.00000 -0.00002 -3.14158 D94 0.00319 0.00000 -0.00001 0.00000 -0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00001 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 -0.00001 0.00000 -0.00001 3.13840 D100 0.00336 0.00000 -0.00001 0.00000 -0.00001 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02213 0.00000 -0.00001 0.00000 -0.00001 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 -0.00001 3.10872 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 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13175 0.00000 0.00001 0.00000 0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.178914D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927699 6.677273 2 9 0 -2.006958 10.812363 2.835651 3 9 0 2.412100 9.469358 -0.000054 4 8 0 1.072982 8.393422 4.471287 5 7 0 1.117240 11.169748 5.084404 6 7 0 2.151836 10.906603 5.914607 7 7 0 2.699539 12.550994 4.462271 8 7 0 -0.511399 7.358184 6.486237 9 7 0 3.789819 4.281862 11.978550 10 6 0 3.071517 11.759433 5.503010 11 6 0 1.463941 12.145418 4.227276 12 6 0 -0.104880 10.396152 5.145336 13 6 0 -0.064477 9.169026 4.193466 14 6 0 -1.365206 8.319470 4.372188 15 6 0 -1.373797 7.104274 3.433553 16 6 0 -1.499403 7.859324 5.800383 17 6 0 -2.209274 7.235646 8.040552 18 6 0 -0.890958 7.007086 7.765337 19 6 0 2.997862 4.744216 11.268404 20 6 0 0.109674 6.428947 8.681393 21 6 0 -0.108401 6.398418 10.064221 22 6 0 0.832824 5.843572 10.916354 23 6 0 2.017511 5.316142 10.389604 24 6 0 2.251276 5.348891 9.010515 25 6 0 1.300587 5.902564 8.167327 26 6 0 0.062494 9.652372 2.751387 27 6 0 1.188018 9.325416 1.997178 28 6 0 1.313314 9.799624 0.701608 29 6 0 0.353018 10.600221 0.105825 30 6 0 -0.775522 10.932559 0.846867 31 6 0 -0.899209 10.457744 2.141305 32 1 0 4.042634 11.816773 5.974025 33 1 0 0.794388 12.524837 3.468877 34 1 0 0.904587 7.946441 5.320439 35 1 0 -2.219793 8.957077 4.135876 36 1 0 -2.757794 7.022025 8.945768 37 1 0 -1.011576 6.825533 10.485843 38 1 0 0.658237 5.825411 11.985908 39 1 0 3.169988 4.940394 8.605405 40 1 0 1.475401 5.924231 7.098172 41 1 0 1.961310 8.705374 2.430192 42 1 0 0.485530 10.953744 -0.909409 43 1 0 -1.558834 11.555840 0.432539 44 1 0 -0.946226 11.045162 4.900752 45 1 0 -0.210242 10.061458 6.177646 46 1 0 -0.494643 6.482326 3.614674 47 1 0 -2.270422 6.502945 3.599954 48 1 0 -1.365069 7.426691 2.389982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904228 0.000000 3 F 8.727975 5.419682 0.000000 4 O 4.649167 4.244127 4.789965 0.000000 5 N 5.471877 3.865905 5.515406 2.843564 0.000000 6 N 5.993658 5.175366 6.092341 3.092438 1.352358 7 N 7.660618 5.274452 5.430603 4.464434 2.190562 8 N 2.553183 5.243552 7.421312 2.764418 4.375571 9 N 9.348854 12.642890 13.126126 8.980263 10.105192 10 C 7.269000 5.814005 5.996915 4.048287 2.083786 11 C 6.607205 3.969987 5.092212 3.780193 1.344173 12 C 4.096439 3.020890 5.802515 2.419221 1.447666 13 C 4.035580 2.883999 4.879472 1.404479 2.488597 14 C 2.848916 2.997885 5.891246 2.441322 3.846280 15 C 3.717698 3.808976 5.631721 2.953900 5.045656 16 C 1.733256 4.215173 7.178936 2.944303 4.279994 17 C 1.718008 6.318610 9.539282 4.985309 5.939837 18 C 2.539609 6.326721 8.790579 4.077960 5.343034 19 C 8.191605 11.531780 12.233079 7.951268 9.114058 20 C 3.986074 7.607048 9.482235 4.744694 6.035621 21 C 4.704307 8.679842 10.820038 6.054471 7.004738 22 C 6.078621 9.902072 11.610702 6.935294 7.903208 23 C 6.760618 10.171874 11.195977 6.737082 7.951122 24 C 6.292515 9.279602 9.909311 5.591255 7.112155 25 C 4.975495 7.966978 8.981291 4.462834 6.105837 26 C 5.265223 2.373880 3.622785 2.358834 2.976220 27 C 6.429391 3.622419 2.346919 2.646330 3.596878 28 C 7.599753 4.074798 1.344893 4.030589 4.596149 29 C 7.843567 3.614753 2.351570 4.944246 5.068989 30 C 6.923845 2.342251 3.608208 4.795894 4.647098 31 C 5.599975 1.354613 4.065353 3.685076 3.637973 32 H 8.069593 6.888816 6.622584 4.774556 3.125380 33 H 6.765435 3.343812 4.897594 4.260403 2.133173 34 H 4.126964 4.781713 5.735810 0.974273 3.238926 35 H 2.848864 2.275516 6.230793 3.357466 4.114779 36 H 2.453894 7.229381 10.618143 6.047855 6.865101 37 H 4.432342 8.683953 11.343077 6.555802 7.251179 38 H 6.777322 10.756401 12.649809 7.952121 8.740902 39 H 7.114984 9.724755 9.753965 5.780291 7.444197 40 H 4.914961 7.361368 7.989377 3.627585 5.630186 41 H 6.571664 4.511202 2.587079 2.247778 3.718929 42 H 8.877739 4.500884 2.596536 5.987674 6.030880 43 H 7.363198 2.555097 4.506535 5.765313 5.380547 44 H 4.130801 2.333236 6.146497 3.360561 2.075365 45 H 3.542004 3.867942 6.737302 2.709367 2.045897 46 H 4.208320 4.652225 5.517044 2.616013 5.170126 47 H 3.467247 4.384594 6.609514 3.938461 5.954737 48 H 4.613214 3.474682 4.914445 3.348208 5.237580 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473350 6.432095 0.000000 9 N 9.129161 11.227721 7.624286 0.000000 10 C 1.320055 1.359439 5.759776 9.917795 0.000000 11 C 2.203394 1.321520 5.649998 11.283947 2.088248 12 C 2.438258 3.602039 3.345523 9.962231 3.475049 13 C 3.300537 4.376043 2.955619 9.967322 4.273123 14 C 4.630540 5.868225 2.474320 10.036598 5.726833 15 C 5.748341 6.878741 3.182308 10.375255 6.761211 16 C 4.757152 6.436880 1.302954 8.885036 6.016028 17 C 6.083983 8.071769 2.305144 7.760269 7.402062 18 C 5.281102 7.384906 1.379649 6.862047 6.588182 19 C 8.206943 10.361381 6.482041 1.159860 9.080664 20 C 5.645789 7.873237 2.463316 5.387456 6.876679 21 C 6.530827 8.781831 3.726329 4.831210 7.723795 22 C 7.238201 9.493647 4.871029 3.508706 8.325471 23 C 7.162185 9.377714 5.079527 2.595296 8.155105 24 C 6.362601 8.529815 4.247541 3.509259 7.353260 25 C 5.553357 7.738612 2.868481 4.832016 6.673656 26 C 3.993045 4.275879 4.420606 11.308222 4.589702 27 C 4.333053 4.331944 5.187453 11.481925 4.665069 28 C 5.394802 4.861507 6.538512 12.796414 5.475911 29 C 6.088643 5.318863 7.208862 13.881458 6.153342 30 C 5.852528 5.269395 6.681947 13.747308 6.096154 31 C 4.873209 4.766505 5.351272 12.525969 5.363034 32 H 2.099299 2.151368 6.393793 9.638108 1.080838 33 H 3.231555 2.148748 6.124039 12.220220 3.147834 34 H 3.266684 5.015996 1.926174 8.129215 4.389514 35 H 5.106435 6.101033 3.316515 10.930719 6.141680 36 H 6.955742 8.969600 3.347922 7.718646 8.262958 37 H 6.896267 9.101467 4.065801 5.634877 8.114410 38 H 8.056677 10.295897 5.827849 3.491333 9.113973 39 H 6.623645 8.678025 4.887657 3.492272 7.492253 40 H 5.165503 7.236054 2.525482 5.645529 6.256334 41 H 4.125876 4.411703 4.937683 10.680920 4.472365 42 H 7.024670 6.025612 8.283568 14.883945 6.961005 43 H 6.651590 5.946664 7.440746 14.657054 6.869591 44 H 3.262682 3.968803 4.036911 10.875090 4.124944 45 H 2.522474 4.196085 2.737447 9.113436 3.756088 46 H 5.645155 6.910135 3.002213 9.651584 6.643130 47 H 6.656289 7.875469 3.486578 10.576417 7.732309 48 H 6.074652 6.861043 4.184824 11.331526 6.938797 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346060 1.553553 0.000000 14 C 4.760562 2.549273 1.563835 0.000000 15 C 5.839168 3.921328 2.560270 1.535516 0.000000 16 C 5.443038 2.968043 2.521212 1.506480 2.487521 17 C 7.220764 4.774887 4.810216 3.917144 4.683986 18 C 6.668274 4.355238 4.256209 3.668885 4.359694 19 C 10.329965 8.891757 8.888847 8.909354 9.277185 20 C 7.372329 5.318689 5.261164 4.931389 5.495142 21 C 8.340875 6.338558 6.491837 6.137526 6.787136 22 C 9.211696 7.410123 7.553874 7.333997 7.902586 23 C 9.215190 7.603512 7.587590 7.528084 7.942610 24 C 8.348176 6.779817 6.569634 6.589184 6.879319 25 C 7.384030 5.594649 5.322099 5.229814 5.568218 26 C 3.218320 2.512412 1.526217 2.538100 3.003512 27 C 3.605812 3.567767 2.533157 3.629264 3.682328 28 C 4.237426 4.702536 3.806447 4.778963 4.684976 29 C 4.539620 5.064385 4.351027 5.133808 5.126139 30 C 4.232421 4.383415 3.849072 4.427624 4.658823 31 C 3.575472 3.107887 2.562994 3.125094 3.625037 32 H 3.131900 4.461699 5.200896 6.636395 7.615731 33 H 1.080477 2.854908 3.538947 4.812996 5.838216 34 H 4.374847 2.655328 1.924543 2.488029 3.075812 35 H 4.872758 2.750056 2.166478 1.092111 2.154494 36 H 8.144714 5.732885 5.869236 4.953816 5.683901 37 H 8.578987 6.487868 6.781073 6.303465 7.067085 38 H 10.039323 8.262411 8.510242 8.263375 8.882986 39 H 8.601801 7.243075 6.914354 7.064436 7.216399 40 H 6.851667 5.129224 4.619224 4.608384 4.789558 41 H 3.912900 3.807870 2.725422 3.871173 3.833170 42 H 5.363107 6.108964 5.433881 6.185459 6.093999 43 H 4.887208 5.066490 4.698357 5.102198 5.371849 44 H 2.733686 1.090367 2.190348 2.807904 4.226829 45 H 3.309036 1.090314 2.180516 2.761909 4.198671 46 H 6.023450 4.220531 2.781798 2.169517 1.092033 47 H 6.795329 4.715384 3.510902 2.171526 1.092348 48 H 5.800460 4.242376 2.824859 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734891 6.613661 5.702191 0.000000 20 C 3.596572 2.537511 1.474676 4.227596 0.000000 21 C 4.716932 3.034774 2.503545 3.719585 1.400250 22 C 5.972914 4.411629 3.775461 2.453550 2.420880 23 C 6.316440 5.202716 4.266763 1.435435 2.792161 24 C 5.538484 4.939349 3.764799 2.453790 2.421012 25 C 4.155873 3.756634 2.486853 3.720106 1.399863 26 C 3.866641 6.243137 5.748592 10.258945 6.749642 27 C 4.882215 7.240932 6.555033 10.498502 7.364176 28 C 6.137886 8.534794 7.909068 11.834358 8.745696 29 C 6.585740 8.991418 8.551387 12.879874 9.539346 30 C 5.874188 8.214129 7.955368 12.694189 9.079972 31 C 4.527788 6.848306 6.598246 11.451441 7.747374 32 H 6.812174 8.021447 7.119145 8.896238 7.199075 33 H 5.697754 7.609057 7.193437 11.235034 8.049785 34 H 2.452978 4.195280 3.175515 7.072081 3.772358 35 H 2.120049 4.267310 4.329117 9.790050 5.699087 36 H 3.489708 1.079779 2.208781 6.611401 2.940069 37 H 4.822886 2.753565 2.729224 4.584744 2.161139 38 H 6.859514 5.077126 4.648611 2.675377 3.403674 39 H 6.179928 5.875687 4.633380 2.675757 3.403980 40 H 3.778664 4.023023 2.686511 4.593599 2.150938 41 H 4.904133 7.143529 6.283581 9.740595 6.905664 42 H 7.650928 10.059226 9.629229 13.898531 10.611246 43 H 6.517784 8.773199 8.654892 13.585936 9.854570 44 H 3.356322 5.095689 4.951258 9.787989 6.059506 45 H 2.579468 3.930872 3.509035 8.029994 4.423373 46 H 2.771821 4.805814 4.202433 8.590588 5.102910 47 H 2.697429 4.501055 4.416728 9.468530 5.611716 48 H 3.440357 5.716478 5.412513 10.249742 6.538518 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407633 1.399690 0.000000 24 C 2.789243 2.426713 1.399145 0.000000 25 C 2.414399 2.789164 2.407569 1.386120 0.000000 26 C 8.005933 9.042514 8.998186 7.904897 6.702711 27 C 8.679009 9.581290 9.337835 8.132045 7.056863 28 C 10.062207 10.964592 10.698354 9.472420 8.421651 29 C 10.818397 11.820469 11.681102 10.510630 9.378362 30 C 10.293837 11.396453 11.419676 10.343306 9.121414 31 C 8.937343 10.064394 10.147797 9.122060 7.867764 32 H 7.957346 8.390985 8.115212 7.366324 6.878027 33 H 9.046911 10.005284 10.067660 9.182945 8.135488 34 H 5.091756 5.978417 5.818377 4.709298 3.526899 35 H 6.793378 8.061469 8.385719 7.534691 6.162444 36 H 2.942635 4.261983 5.272403 5.281510 4.281310 37 H 1.084397 2.133401 3.385689 3.873405 3.401983 38 H 2.146847 1.083861 2.157584 3.408491 3.873000 39 H 3.873217 3.408599 2.157025 1.083981 2.147636 40 H 3.395692 3.872716 3.390750 2.142441 1.083569 41 H 8.239183 9.026535 8.651144 7.392611 6.419269 42 H 11.896399 12.887325 12.719954 11.529836 10.419495 43 H 11.021436 12.176224 12.282802 11.252769 9.998138 44 H 6.996827 8.149174 8.469528 7.717621 6.493458 45 H 5.341694 6.429145 6.724693 6.024325 4.851580 46 H 6.461647 7.448806 7.319193 6.159533 4.928045 47 H 6.817037 7.974623 8.117525 7.145051 5.828675 48 H 7.844138 8.946286 8.938134 7.824747 6.542660 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380730 1.390394 0.000000 31 C 1.394882 2.378962 2.720498 2.394066 1.384311 32 H 5.559815 5.492814 6.270284 7.037687 7.091136 33 H 3.049838 3.543605 3.918398 3.899881 3.445998 34 H 3.196772 3.609151 4.993491 5.876988 5.634937 35 H 2.758456 4.040159 4.998693 5.055749 4.099515 36 H 7.296787 8.316125 9.604954 10.031213 9.209444 37 H 8.304604 9.118391 10.487211 11.129023 10.480135 38 H 10.013836 10.597426 11.981608 12.807355 12.337619 39 H 8.131961 8.174674 9.461996 10.593009 10.567308 40 H 5.898295 6.137653 7.480707 8.486316 8.320385 41 H 2.146037 1.081635 2.145993 3.402901 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162223 43 H 3.410124 3.868861 3.377266 2.162204 1.083386 44 H 2.752663 3.992903 4.928459 4.987719 4.059040 45 H 3.461356 4.469139 5.690059 6.121645 5.430981 46 H 3.332396 3.678424 4.770653 5.476095 5.248259 47 H 4.010169 4.742999 5.666716 5.989913 5.425467 48 H 2.668746 3.205886 3.956659 4.270889 3.875548 31 32 33 34 35 31 C 0.000000 32 H 6.399885 0.000000 33 H 2.983889 4.162718 0.000000 34 H 4.434774 5.025334 4.939852 0.000000 35 H 2.823873 7.125633 4.717954 3.490892 0.000000 36 H 7.845968 8.835535 8.537873 5.235512 5.212382 37 H 9.101478 8.415106 9.218535 5.622233 6.806273 38 H 10.990922 9.137466 10.837004 6.999138 8.928236 39 H 9.422532 7.414193 9.463148 4.995934 8.072185 40 H 7.124749 6.525063 7.563304 2.752362 5.623861 41 H 3.367021 5.154751 4.126605 3.169569 4.522647 42 H 3.386794 7.796119 4.661879 6.930403 6.063032 43 H 2.135603 7.883692 3.961812 6.556506 4.572214 44 H 2.821670 5.161010 2.696191 3.633692 2.562637 45 H 4.113851 4.605382 3.796703 2.539871 3.070306 46 H 4.258925 7.389841 6.180194 2.647851 3.061403 47 H 4.432642 8.586481 6.758212 3.889014 2.512477 48 H 3.076710 7.833354 5.640777 3.742868 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726902 2.457380 0.000000 39 H 6.291870 4.957345 4.303481 0.000000 40 H 4.747494 4.298105 4.956560 2.472107 0.000000 41 H 8.219266 8.790071 10.064983 7.332751 5.455355 42 H 11.095138 12.212093 13.878719 11.571447 9.507744 43 H 9.719468 11.124038 13.085624 11.529164 9.238629 44 H 5.985779 7.000198 8.945364 8.242322 6.075925 45 H 4.836390 5.447376 7.241150 6.598883 4.561294 46 H 5.816674 6.899128 8.475744 6.380789 4.040706 47 H 5.393023 7.007440 8.908441 7.556068 5.157870 48 H 6.714296 8.125842 9.936784 8.085784 5.700238 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475717 5.984669 4.538834 0.000000 45 H 4.538503 7.176812 6.087539 1.771949 0.000000 46 H 3.518046 6.435965 6.082683 4.762080 4.411337 47 H 4.911883 6.909359 6.005883 4.906863 4.853025 48 H 3.563909 5.172117 4.573729 4.424108 4.756261 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729731 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763459069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338896591 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000008 -0.000004 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1655 1462. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3042 2472. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 -0.000000052 0.000001876 0.000001285 2 9 0.000000335 0.000001788 0.000001377 3 9 -0.000001527 -0.000000505 -0.000000616 4 8 -0.000000402 -0.000000072 -0.000000853 5 7 0.000002156 -0.000000182 0.000000033 6 7 0.000001990 -0.000001401 -0.000000055 7 7 0.000001433 -0.000001470 -0.000000529 8 7 -0.000000298 0.000000224 0.000000723 9 7 0.000000008 -0.000002884 -0.000002148 10 6 0.000002139 -0.000002288 -0.000000606 11 6 0.000001574 -0.000000040 -0.000000448 12 6 0.000000949 0.000000170 0.000000652 13 6 0.000000136 0.000000478 0.000000636 14 6 -0.000000733 0.000001855 0.000000273 15 6 -0.000001664 0.000000801 0.000000421 16 6 -0.000000102 0.000000864 0.000000504 17 6 0.000000440 0.000001376 0.000001070 18 6 -0.000000115 0.000000384 -0.000000099 19 6 -0.000000441 -0.000002627 -0.000001104 20 6 -0.000000465 -0.000000360 -0.000000015 21 6 0.000000606 -0.000000348 0.000000024 22 6 0.000000307 -0.000000611 -0.000000428 23 6 0.000000398 -0.000002340 -0.000002052 24 6 -0.000000564 -0.000001694 -0.000001014 25 6 -0.000000415 -0.000000903 -0.000000638 26 6 -0.000000014 0.000000246 0.000000278 27 6 -0.000001025 0.000000008 0.000000263 28 6 -0.000000737 -0.000000173 -0.000000565 29 6 -0.000000855 0.000000748 0.000000264 30 6 -0.000000600 0.000001387 0.000000782 31 6 -0.000000380 0.000001428 0.000000802 32 1 0.000002227 -0.000002338 -0.000000820 33 1 0.000001817 -0.000000182 0.000000582 34 1 -0.000000599 -0.000000344 -0.000000200 35 1 -0.000000205 0.000001917 0.000000883 36 1 0.000000539 0.000001541 0.000000808 37 1 0.000000979 0.000000063 0.000000330 38 1 0.000000774 -0.000001164 -0.000000415 39 1 -0.000000924 -0.000002222 -0.000001708 40 1 -0.000000990 -0.000001018 -0.000000817 41 1 -0.000001120 -0.000000600 -0.000000659 42 1 -0.000000919 0.000000803 0.000000118 43 1 0.000000015 0.000001929 0.000001222 44 1 0.000001178 0.000001034 0.000000772 45 1 0.000001302 0.000000333 0.000000309 46 1 -0.000002194 0.000001002 0.000000150 47 1 -0.000002018 0.000001910 0.000000774 48 1 -0.000001943 0.000001599 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002884 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 0.000000542 RMS 0.000000154 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 DE= -1.45D-10 DEPred=-1.18D-10 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00322 0.00391 0.00490 0.00698 Eigenvalues --- 0.00827 0.01057 0.01186 0.01315 0.01551 Eigenvalues --- 0.01636 0.01680 0.01732 0.01850 0.01940 Eigenvalues --- 0.01992 0.02091 0.02108 0.02142 0.02175 Eigenvalues --- 0.02217 0.02260 0.02296 0.02325 0.02378 Eigenvalues --- 0.02490 0.02530 0.02698 0.02908 0.02958 Eigenvalues --- 0.03294 0.03602 0.04236 0.04483 0.04794 Eigenvalues --- 0.05112 0.05326 0.05435 0.05517 0.05588 Eigenvalues --- 0.05636 0.06149 0.06863 0.07526 0.07881 Eigenvalues --- 0.08130 0.08577 0.09035 0.09621 0.10535 Eigenvalues --- 0.11175 0.12705 0.13074 0.13665 0.14092 Eigenvalues --- 0.14326 0.14398 0.14699 0.15162 0.15332 Eigenvalues --- 0.15591 0.15686 0.15850 0.16033 0.16164 Eigenvalues --- 0.17403 0.17749 0.18706 0.19069 0.19512 Eigenvalues --- 0.20309 0.21147 0.21246 0.21910 0.22047 Eigenvalues --- 0.22143 0.22563 0.22779 0.23057 0.23880 Eigenvalues --- 0.24166 0.24505 0.24832 0.26847 0.27255 Eigenvalues --- 0.27628 0.27928 0.28794 0.29702 0.29889 Eigenvalues --- 0.31049 0.31484 0.32530 0.33261 0.33965 Eigenvalues --- 0.34067 0.34369 0.34533 0.34641 0.34817 Eigenvalues --- 0.35090 0.35286 0.35441 0.35561 0.35630 Eigenvalues --- 0.35697 0.35819 0.35912 0.36157 0.36484 Eigenvalues --- 0.36817 0.37121 0.37236 0.38665 0.39897 Eigenvalues --- 0.41668 0.41732 0.42709 0.42907 0.43202 Eigenvalues --- 0.44881 0.45517 0.45626 0.46513 0.47271 Eigenvalues --- 0.47603 0.48223 0.49914 0.50105 0.50518 Eigenvalues --- 0.50932 0.51576 0.52478 0.53973 0.59073 Eigenvalues --- 0.60368 0.63504 1.25884 Eigenvalue 1 is 8.36D-10 Eigenvector: D61 D60 D62 D58 D57 1 -0.27493 -0.26242 -0.26050 -0.23260 -0.22009 D59 D55 D54 D56 D66 1 -0.21817 -0.19445 -0.18194 -0.18002 0.14469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 212 211 210 209 208 RFO step: Lambda=-1.20541385D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.18082 0.06104 0.37202 0.06440 0.32171 Iteration 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84896 0.00000 0.00000 0.00000 0.00000 -0.84896 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58259 0.00000 0.00001 0.00000 0.00001 -1.58259 D15 2.55897 0.00000 0.00001 0.00000 0.00001 2.55898 D16 0.51527 0.00000 0.00001 0.00000 0.00001 0.51528 D17 1.48601 0.00000 0.00001 0.00000 0.00001 1.48602 D18 -0.65562 0.00000 0.00001 0.00000 0.00001 -0.65561 D19 -2.69932 0.00000 0.00001 0.00000 0.00001 -2.69931 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00000 0.00000 0.00000 0.95272 D31 3.07485 0.00000 0.00000 0.00000 0.00000 3.07485 D32 -1.09202 0.00000 0.00000 0.00000 0.00000 -1.09202 D33 3.07681 0.00000 0.00000 0.00000 0.00000 3.07681 D34 -1.08424 0.00000 0.00000 0.00000 0.00000 -1.08424 D35 1.03207 0.00000 0.00000 0.00000 0.00000 1.03207 D36 -1.11122 0.00000 0.00000 0.00000 0.00000 -1.11122 D37 1.01091 0.00000 0.00000 0.00000 0.00000 1.01091 D38 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02309 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36969 0.00000 0.00000 0.00000 0.00000 2.36969 D64 -0.78750 0.00000 0.00000 0.00000 0.00000 -0.78750 D65 -1.76456 0.00000 0.00000 0.00000 0.00000 -1.76456 D66 1.36144 0.00000 0.00000 0.00000 0.00000 1.36144 D67 0.30966 0.00000 0.00000 0.00000 0.00000 0.30966 D68 -2.84753 0.00000 0.00000 0.00000 0.00000 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 0.00000 0.00000 0.00000 2.83197 D74 -0.30741 0.00000 0.00000 0.00000 0.00000 -0.30741 D75 -0.32082 0.00000 0.00000 0.00000 0.00000 -0.32082 D76 2.82299 0.00000 0.00000 0.00000 0.00000 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 -0.00001 0.00000 -0.00001 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10873 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.834436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927703 6.677276 2 9 0 -2.006955 10.812364 2.835646 3 9 0 2.412107 9.469348 -0.000048 4 8 0 1.072982 8.393425 4.471290 5 7 0 1.117237 11.169752 5.084404 6 7 0 2.151837 10.906605 5.914602 7 7 0 2.699529 12.551006 4.462272 8 7 0 -0.511399 7.358184 6.486237 9 7 0 3.789820 4.281858 11.978548 10 6 0 3.071514 11.759440 5.503005 11 6 0 1.463932 12.145427 4.227280 12 6 0 -0.104881 10.396156 5.145337 13 6 0 -0.064477 9.169028 4.193468 14 6 0 -1.365207 8.319474 4.372189 15 6 0 -1.373799 7.104277 3.433554 16 6 0 -1.499403 7.859326 5.800384 17 6 0 -2.209271 7.235650 8.040554 18 6 0 -0.890958 7.007086 7.765337 19 6 0 2.997861 4.744208 11.268402 20 6 0 0.109675 6.428945 8.681393 21 6 0 -0.108398 6.398417 10.064221 22 6 0 0.832827 5.843568 10.916353 23 6 0 2.017512 5.316134 10.389600 24 6 0 2.251275 5.348884 9.010511 25 6 0 1.300586 5.902560 8.167325 26 6 0 0.062496 9.652373 2.751388 27 6 0 1.188022 9.325414 1.997182 28 6 0 1.313319 9.799617 0.701610 29 6 0 0.353024 10.600211 0.105823 30 6 0 -0.775517 10.932553 0.846863 31 6 0 -0.899207 10.457743 2.141302 32 1 0 4.042631 11.816782 5.974020 33 1 0 0.794373 12.524848 3.468886 34 1 0 0.904585 7.946443 5.320441 35 1 0 -2.219793 8.957082 4.135876 36 1 0 -2.757791 7.022030 8.945771 37 1 0 -1.011571 6.825533 10.485845 38 1 0 0.658241 5.825407 11.985907 39 1 0 3.169986 4.940386 8.605399 40 1 0 1.475398 5.924226 7.098170 41 1 0 1.961313 8.705374 2.430200 42 1 0 0.485537 10.953730 -0.909413 43 1 0 -1.558827 11.555834 0.432532 44 1 0 -0.946229 11.045165 4.900751 45 1 0 -0.210245 10.061463 6.177647 46 1 0 -0.494645 6.482329 3.614676 47 1 0 -2.270424 6.502948 3.599958 48 1 0 -1.365073 7.426693 2.389983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904232 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649166 4.244126 4.789961 0.000000 5 N 5.471876 3.865904 5.515408 2.843565 0.000000 6 N 5.993659 5.175365 6.092334 3.092435 1.352358 7 N 7.660615 5.274446 5.430611 4.464439 2.190561 8 N 2.553183 5.243554 7.421307 2.764417 4.375573 9 N 9.348855 12.642894 13.126116 8.980263 10.105198 10 C 7.268999 5.814001 5.996911 4.048287 2.083785 11 C 6.607202 3.969982 5.092224 3.780199 1.344173 12 C 4.096438 3.020892 5.802516 2.419222 1.447666 13 C 4.035580 2.883999 4.879472 1.404478 2.488596 14 C 2.848917 2.997884 5.891245 2.441322 3.846279 15 C 3.717698 3.808974 5.631720 2.953902 5.045657 16 C 1.733256 4.215176 7.178934 2.944302 4.279994 17 C 1.718008 6.318614 9.539279 4.985307 5.939835 18 C 2.539609 6.326724 8.790573 4.077958 5.343036 19 C 8.191606 11.531785 12.233071 7.951269 9.114066 20 C 3.986074 7.607052 9.482229 4.744693 6.035625 21 C 4.704308 8.679847 10.820031 6.054469 7.004741 22 C 6.078622 9.902076 11.610694 6.935292 7.903211 23 C 6.760619 10.171878 11.195968 6.737081 7.951129 24 C 6.292516 9.279606 9.909302 5.591255 7.112163 25 C 4.975495 7.966982 8.981283 4.462834 6.105844 26 C 5.265224 2.373880 3.622785 2.358833 2.976220 27 C 6.429390 3.622419 2.346920 2.646327 3.596878 28 C 7.599754 4.074800 1.344893 4.030586 4.596151 29 C 7.843569 3.614754 2.351571 4.944244 5.068991 30 C 6.923848 2.342252 3.608210 4.795893 4.647100 31 C 5.599978 1.354613 4.065354 3.685075 3.637974 32 H 8.069593 6.888813 6.622578 4.774556 3.125379 33 H 6.765428 3.343806 4.897616 4.260410 2.133172 34 H 4.126962 4.781713 5.735806 0.974274 3.238928 35 H 2.848867 2.275515 6.230794 3.357467 4.114777 36 H 2.453893 7.229384 10.618139 6.047853 6.865099 37 H 4.432344 8.683959 11.343072 6.555801 7.251181 38 H 6.777323 10.756406 12.649801 7.952119 8.740906 39 H 7.114984 9.724757 9.753953 5.780291 7.444205 40 H 4.914961 7.361371 7.989369 3.627586 5.630193 41 H 6.571662 4.511202 2.587079 2.247775 3.718929 42 H 8.877741 4.500886 2.596537 5.987672 6.030883 43 H 7.363203 2.555098 4.506536 5.765312 5.380548 44 H 4.130800 2.333237 6.146499 3.360562 2.075365 45 H 3.542002 3.867944 6.737303 2.709369 2.045897 46 H 4.208319 4.652222 5.517039 2.616014 5.170126 47 H 3.467247 4.384593 6.609514 3.938463 5.954737 48 H 4.613214 3.474679 4.914445 3.348212 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473353 6.432098 0.000000 9 N 9.129168 11.227731 7.624287 0.000000 10 C 1.320055 1.359439 5.759780 9.917805 0.000000 11 C 2.203395 1.321520 5.650002 11.283955 2.088249 12 C 2.438259 3.602037 3.345526 9.962235 3.475048 13 C 3.300534 4.376043 2.955619 9.967322 4.273121 14 C 4.630538 5.868224 2.474321 10.036600 5.726832 15 C 5.748340 6.878744 3.182307 10.375256 6.761212 16 C 4.757153 6.436880 1.302955 8.885037 6.016029 17 C 6.083984 8.071768 2.305144 7.760270 7.402063 18 C 5.281105 7.384909 1.379649 6.862048 6.588186 19 C 8.206952 10.361394 6.482042 1.159860 9.080677 20 C 5.645795 7.873243 2.463316 5.387457 6.876687 21 C 6.530832 8.781835 3.726329 4.831209 7.723801 22 C 7.238207 9.493653 4.871029 3.508705 8.325478 23 C 7.162194 9.377726 5.079527 2.595296 8.155117 24 C 6.362610 8.529828 4.247541 3.509261 7.353272 25 C 5.553364 7.738623 2.868481 4.832017 6.673666 26 C 3.993040 4.275879 4.420606 11.308221 4.589697 27 C 4.333045 4.331947 5.187450 11.481920 4.665064 28 C 5.394796 4.861512 6.538510 12.796408 5.475907 29 C 6.088639 5.318866 7.208860 13.881454 6.153339 30 C 5.852526 5.269394 6.681947 13.747308 6.096151 31 C 4.873206 4.766503 5.351273 12.525970 5.363030 32 H 2.099298 2.151369 6.393798 9.638121 1.080838 33 H 3.231555 2.148748 6.124040 12.220227 3.147835 34 H 3.266684 5.016002 1.926172 8.129216 4.389517 35 H 5.106433 6.101029 3.316517 10.930722 6.141676 36 H 6.955742 8.969596 3.347922 7.718646 8.262958 37 H 6.896272 9.101468 4.065803 5.634874 8.114414 38 H 8.056683 10.295903 5.827849 3.491330 9.113981 39 H 6.623654 8.678040 4.887656 3.492276 7.492266 40 H 5.165511 7.236067 2.525482 5.645530 6.256345 41 H 4.125867 4.411708 4.937678 10.680913 4.472360 42 H 7.024667 6.025616 8.283567 14.883941 6.961002 43 H 6.651588 5.946661 7.440748 14.657055 6.869587 44 H 3.262684 3.968799 4.036914 10.875095 4.124943 45 H 2.522477 4.196084 2.737451 9.113441 3.756090 46 H 5.645152 6.910137 3.002210 9.651584 6.643130 47 H 6.656288 7.875470 3.486576 10.576416 7.732309 48 H 6.074651 6.861046 4.184824 11.331527 6.938798 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346062 1.553553 0.000000 14 C 4.760561 2.549272 1.563836 0.000000 15 C 5.839171 3.921329 2.560272 1.535517 0.000000 16 C 5.443038 2.968043 2.521211 1.506481 2.487521 17 C 7.220762 4.774886 4.810215 3.917145 4.683986 18 C 6.668276 4.355239 4.256208 3.668886 4.359694 19 C 10.329975 8.891763 8.888849 8.909356 9.277186 20 C 7.372334 5.318692 5.261165 4.931391 5.495142 21 C 8.340877 6.338560 6.491837 6.137528 6.787137 22 C 9.211700 7.410126 7.553874 7.333999 7.902586 23 C 9.215199 7.603517 7.587590 7.528086 7.942608 24 C 8.348186 6.779823 6.569635 6.589186 6.879318 25 C 7.384039 5.594654 5.322100 5.229816 5.568218 26 C 3.218323 2.512413 1.526217 2.538100 3.003512 27 C 3.605820 3.567768 2.533157 3.629263 3.682328 28 C 4.237436 4.702538 3.806447 4.778962 4.684974 29 C 4.539627 5.064388 4.351027 5.133806 5.126136 30 C 4.232424 4.383418 3.849073 4.427622 4.658820 31 C 3.575473 3.107889 2.562995 3.125093 3.625036 32 H 3.131900 4.461699 5.200894 6.636395 7.615733 33 H 1.080477 2.854904 3.538950 4.812994 5.838219 34 H 4.374853 2.655330 1.924543 2.488029 3.075813 35 H 4.872754 2.750054 2.166478 1.092111 2.154495 36 H 8.144709 5.732883 5.869234 4.953816 5.683901 37 H 8.578988 6.487870 6.781074 6.303468 7.067087 38 H 10.039327 8.262414 8.510242 8.263377 8.882986 39 H 8.601812 7.243080 6.914355 7.064437 7.216397 40 H 6.851678 5.129229 4.619226 4.608386 4.789557 41 H 3.912909 3.807870 2.725421 3.871172 3.833171 42 H 5.363116 6.108967 5.433882 6.185457 6.093995 43 H 4.887208 5.066493 4.698358 5.102197 5.371846 44 H 2.733682 1.090367 2.190347 2.807902 4.226828 45 H 3.309034 1.090314 2.180516 2.761909 4.198673 46 H 6.023453 4.220531 2.781797 2.169517 1.092033 47 H 6.795331 4.715384 3.510903 2.171526 1.092348 48 H 5.800464 4.242378 2.824862 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613661 5.702192 0.000000 20 C 3.596573 2.537510 1.474676 4.227597 0.000000 21 C 4.716933 3.034774 2.503546 3.719584 1.400250 22 C 5.972915 4.411629 3.775461 2.453549 2.420880 23 C 6.316441 5.202716 4.266764 1.435436 2.792161 24 C 5.538485 4.939350 3.764800 2.453792 2.421013 25 C 4.155873 3.756634 2.486853 3.720107 1.399863 26 C 3.866641 6.243137 5.748591 10.258946 6.749642 27 C 4.882213 7.240930 6.555029 10.498499 7.364173 28 C 6.137885 8.534792 7.909065 11.834354 8.745692 29 C 6.585739 8.991418 8.551386 12.879872 9.539344 30 C 5.874189 8.214130 7.955369 12.694190 9.079973 31 C 4.527790 6.848308 6.598247 11.451443 7.747376 32 H 6.812176 8.021448 7.119150 8.896254 7.199084 33 H 5.697752 7.609051 7.193436 11.235042 8.049787 34 H 2.452976 4.195276 3.175513 7.072082 3.772357 35 H 2.120051 4.267312 4.329119 9.790053 5.699089 36 H 3.489708 1.079779 2.208781 6.611401 2.940068 37 H 4.822889 2.753566 2.729226 4.584742 2.161139 38 H 6.859515 5.077127 4.648611 2.675374 3.403674 39 H 6.179928 5.875687 4.633381 2.675761 3.403981 40 H 3.778664 4.023022 2.686510 4.593601 2.150938 41 H 4.904130 7.143524 6.283575 9.740589 6.905658 42 H 7.650927 10.059226 9.629227 13.898528 10.611244 43 H 6.517786 8.773202 8.654894 13.585939 9.854573 44 H 3.356323 5.095689 4.951261 9.787997 6.059511 45 H 2.579469 3.930871 3.509038 8.030002 4.423379 46 H 2.771818 4.805812 4.202430 8.590587 5.102908 47 H 2.697427 4.501054 4.416726 9.468528 5.611714 48 H 3.440356 5.716479 5.412512 10.249743 6.538519 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005933 9.042513 8.998185 7.904896 6.702711 27 C 8.679005 9.581285 9.337830 8.132040 7.056859 28 C 10.062203 10.964587 10.698349 9.472414 8.421646 29 C 10.818396 11.820466 11.681099 10.510626 9.378359 30 C 10.293839 11.396454 11.419676 10.343306 9.121414 31 C 8.937346 10.064396 10.147798 9.122061 7.867765 32 H 7.957354 8.390994 8.115226 7.366339 6.878039 33 H 9.046911 10.005286 10.067667 9.182953 8.135495 34 H 5.091755 5.978416 5.818377 4.709299 3.526900 35 H 6.793381 8.061471 8.385721 7.534693 6.162447 36 H 2.942636 4.261983 5.272404 5.281510 4.281310 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239177 9.026528 8.651137 7.392604 6.419263 42 H 11.896398 12.887323 12.719950 11.529831 10.419491 43 H 11.021440 12.176227 12.282804 11.252770 9.998139 44 H 6.996831 8.149179 8.469535 7.717627 6.493463 45 H 5.341698 6.429150 6.724701 6.024334 4.851587 46 H 6.461645 7.448804 7.319190 6.159530 4.928042 47 H 6.817036 7.974621 8.117522 7.145048 5.828673 48 H 7.844139 8.946286 8.938133 7.824746 6.542660 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559811 5.492809 6.270280 7.037683 7.091132 33 H 3.049846 3.543620 3.918419 3.899898 3.446007 34 H 3.196771 3.609148 4.993488 5.876985 5.634935 35 H 2.758456 4.040159 4.998694 5.055749 4.099515 36 H 7.296786 8.316122 9.604952 10.031213 9.209446 37 H 8.304605 9.118389 10.487209 11.129024 10.480139 38 H 10.013836 10.597421 11.981604 12.807354 12.337621 39 H 8.131959 8.174667 9.461989 10.593002 10.567305 40 H 5.898295 6.137649 7.480702 8.486312 8.320384 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162205 1.083386 44 H 2.752663 3.992904 4.928462 4.987723 4.059043 45 H 3.461357 4.469139 5.690061 6.121648 5.430984 46 H 3.332394 3.678422 4.770649 5.476089 5.248254 47 H 4.010170 4.743000 5.666715 5.989911 5.425466 48 H 2.668748 3.205889 3.956660 4.270886 3.875545 31 32 33 34 35 31 C 0.000000 32 H 6.399881 0.000000 33 H 2.983892 4.162719 0.000000 34 H 4.434773 5.025338 4.939858 0.000000 35 H 2.823873 7.125631 4.717948 3.490892 0.000000 36 H 7.845970 8.835535 8.537865 5.235508 5.212384 37 H 9.101482 8.415111 9.218532 5.622232 6.806277 38 H 10.990924 9.137476 10.837005 6.999136 8.928239 39 H 9.422532 7.414209 9.463159 4.995935 8.072187 40 H 7.124750 6.525076 7.563313 2.752364 5.623863 41 H 3.367021 5.154747 4.126621 3.169566 4.522647 42 H 3.386795 7.796115 4.661897 6.930401 6.063032 43 H 2.135603 7.883687 3.961816 6.556506 4.572215 44 H 2.821672 5.161010 2.696182 3.633693 2.562633 45 H 4.113853 4.605384 3.796697 2.539873 3.070304 46 H 4.258921 7.389842 6.180198 2.647850 3.061403 47 H 4.432642 8.586482 6.758213 3.889014 2.512478 48 H 3.076709 7.833356 5.640782 3.742870 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726903 2.457379 0.000000 39 H 6.291870 4.957346 4.303482 0.000000 40 H 4.747493 4.298106 4.956559 2.472106 0.000000 41 H 8.219261 8.790066 10.064976 7.332743 5.455350 42 H 11.095137 12.212094 13.878717 11.571440 9.507740 43 H 9.719471 11.124044 13.085628 11.529163 9.238629 44 H 5.985779 7.000203 8.945369 8.242328 6.075931 45 H 4.836388 5.447379 7.241154 6.598892 4.561302 46 H 5.816672 6.899128 8.475741 6.380785 4.040703 47 H 5.393022 7.007440 8.908439 7.556064 5.157867 48 H 6.714296 8.125844 9.936784 8.085783 5.700238 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475717 5.984673 4.538837 0.000000 45 H 4.538502 7.176815 6.087542 1.771949 0.000000 46 H 3.518045 6.435959 6.082678 4.762078 4.411338 47 H 4.911885 6.909357 6.005882 4.906862 4.853025 48 H 3.563914 5.172114 4.573725 4.424107 4.756263 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729731 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4761039894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4336477499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3646 3621. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3662 3592. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000133 0.000001897 0.000001244 2 9 0.000000402 0.000001847 0.000001246 3 9 -0.000001605 -0.000000477 -0.000000714 4 8 -0.000000556 -0.000000276 -0.000000307 5 7 0.000001461 -0.000000234 -0.000000150 6 7 0.000001683 -0.000001191 -0.000000034 7 7 0.000002019 -0.000001407 -0.000000577 8 7 -0.000000192 0.000000387 0.000000255 9 7 -0.000000023 -0.000003249 -0.000001924 10 6 0.000002131 -0.000001726 -0.000000608 11 6 0.000001875 -0.000000567 0.000000034 12 6 0.000001008 0.000000086 0.000000446 13 6 -0.000000099 0.000000499 0.000000175 14 6 -0.000000443 0.000001209 0.000000613 15 6 -0.000001669 0.000001319 0.000000451 16 6 -0.000000332 0.000001078 0.000000609 17 6 0.000000190 0.000001281 0.000000873 18 6 -0.000000180 0.000000484 0.000000196 19 6 -0.000000361 -0.000002199 -0.000001833 20 6 -0.000000106 -0.000000276 -0.000000190 21 6 0.000000477 -0.000000409 -0.000000076 22 6 0.000000639 -0.000001189 -0.000000640 23 6 0.000000029 -0.000001814 -0.000000991 24 6 -0.000000648 -0.000001678 -0.000001106 25 6 -0.000000395 -0.000001066 -0.000000762 26 6 -0.000000362 0.000000519 0.000000283 27 6 -0.000000909 -0.000000057 -0.000000184 28 6 -0.000001016 -0.000000038 -0.000000154 29 6 -0.000000839 0.000000804 0.000000258 30 6 -0.000000286 0.000001356 0.000000749 31 6 -0.000000094 0.000001166 0.000000885 32 1 0.000002321 -0.000002412 -0.000000997 33 1 0.000001836 -0.000000078 0.000000402 34 1 -0.000000448 -0.000000308 -0.000000322 35 1 -0.000000268 0.000001855 0.000001038 36 1 0.000000448 0.000001444 0.000001014 37 1 0.000000906 0.000000128 0.000000291 38 1 0.000000870 -0.000001103 -0.000000533 39 1 -0.000001033 -0.000002204 -0.000001631 40 1 -0.000001014 -0.000000953 -0.000000807 41 1 -0.000001115 -0.000000608 -0.000000641 42 1 -0.000000981 0.000000819 0.000000290 43 1 -0.000000074 0.000001915 0.000001187 44 1 0.000001373 0.000000942 0.000000854 45 1 0.000001256 0.000000220 0.000000444 46 1 -0.000002062 0.000000829 0.000000047 47 1 -0.000002042 0.000001903 0.000000771 48 1 -0.000001905 0.000001531 0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003249 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000325 RMS 0.000000076 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 DE= 9.55D-11 DEPred=-1.83D-11 R=-5.21D+00 Trust test=-5.21D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00086 0.00314 0.00397 0.00464 Eigenvalues --- 0.00653 0.00726 0.00936 0.01308 0.01358 Eigenvalues --- 0.01481 0.01628 0.01656 0.01718 0.01850 Eigenvalues --- 0.01925 0.02013 0.02067 0.02138 0.02141 Eigenvalues --- 0.02163 0.02234 0.02264 0.02322 0.02334 Eigenvalues --- 0.02355 0.02488 0.02691 0.02792 0.02945 Eigenvalues --- 0.03092 0.03335 0.03876 0.04085 0.04609 Eigenvalues --- 0.04795 0.05079 0.05347 0.05396 0.05565 Eigenvalues --- 0.05698 0.06140 0.06557 0.07176 0.07260 Eigenvalues --- 0.07882 0.08368 0.08658 0.09485 0.10256 Eigenvalues --- 0.10877 0.11651 0.12857 0.13628 0.13695 Eigenvalues --- 0.14055 0.14348 0.14728 0.14832 0.14926 Eigenvalues --- 0.15609 0.15627 0.15769 0.15924 0.16069 Eigenvalues --- 0.17089 0.17736 0.18180 0.18699 0.19734 Eigenvalues --- 0.20240 0.20458 0.21121 0.21463 0.21685 Eigenvalues --- 0.21972 0.22501 0.22876 0.23121 0.23310 Eigenvalues --- 0.24063 0.24576 0.24867 0.26237 0.26639 Eigenvalues --- 0.27379 0.27688 0.28312 0.29186 0.30079 Eigenvalues --- 0.30614 0.31225 0.32627 0.32963 0.33875 Eigenvalues --- 0.34036 0.34483 0.34518 0.34691 0.34914 Eigenvalues --- 0.35009 0.35280 0.35465 0.35545 0.35621 Eigenvalues --- 0.35693 0.35800 0.36110 0.36220 0.36434 Eigenvalues --- 0.36677 0.37299 0.37823 0.38159 0.39878 Eigenvalues --- 0.41230 0.41883 0.42473 0.42885 0.43440 Eigenvalues --- 0.44063 0.45232 0.45961 0.46556 0.47219 Eigenvalues --- 0.48007 0.48256 0.49077 0.49437 0.49647 Eigenvalues --- 0.50824 0.52198 0.53621 0.54485 0.58843 Eigenvalues --- 0.60383 0.63141 1.25797 Eigenvalue 1 is 1.01D-09 Eigenvector: D111 D113 D68 D66 D64 1 0.22450 -0.21728 -0.19002 -0.18735 -0.18331 D7 D28 D5 D56 D114 1 0.17987 0.16521 0.16315 -0.15657 -0.14220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 213 212 211 210 209 RFO step: Lambda=-2.97161035D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.00779 0.06339 0.01701 1.08188 -0.15449 Iteration 1 RMS(Cart)= 0.00011507 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 3.27538 0.00000 0.00000 -0.00001 -0.00001 3.27537 R2 3.24657 0.00000 0.00000 0.00005 0.00005 3.24661 R3 2.55985 0.00000 0.00000 -0.00002 -0.00002 2.55983 R4 2.54148 0.00000 0.00000 0.00001 0.00000 2.54148 R5 2.65408 0.00000 0.00000 -0.00003 -0.00004 2.65404 R6 1.84111 0.00000 0.00000 -0.00001 -0.00001 1.84110 R7 2.55559 0.00000 0.00000 0.00002 0.00002 2.55561 R8 2.54012 0.00000 0.00000 0.00001 0.00001 2.54013 R9 2.73569 0.00000 0.00000 -0.00004 -0.00004 2.73565 R10 2.49454 0.00000 0.00000 0.00001 0.00001 2.49456 R11 2.56897 0.00000 0.00000 -0.00002 -0.00002 2.56895 R12 2.49731 0.00000 0.00000 0.00005 0.00005 2.49736 R13 2.46223 0.00000 0.00000 -0.00001 -0.00001 2.46221 R14 2.60716 0.00000 0.00000 0.00002 0.00002 2.60718 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00003 0.00003 2.04183 R18 2.93579 0.00000 0.00000 -0.00006 -0.00006 2.93573 R19 2.06050 0.00000 0.00000 0.00005 0.00005 2.06054 R20 2.06039 0.00000 0.00000 -0.00001 -0.00001 2.06038 R21 2.95522 0.00000 0.00000 -0.00010 -0.00010 2.95512 R22 2.88413 0.00000 0.00000 -0.00005 -0.00005 2.88409 R23 2.90171 0.00000 0.00000 0.00002 0.00003 2.90173 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84682 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06364 0.00000 0.00000 -0.00002 -0.00002 2.06362 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58135 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00001 0.00001 2.04050 R31 2.78673 0.00000 0.00000 -0.00001 -0.00001 2.78672 R32 2.71258 0.00000 0.00000 0.00001 0.00001 2.71259 R33 2.64609 0.00000 0.00000 -0.00003 -0.00003 2.64606 R34 2.64536 0.00000 0.00000 0.00004 0.00004 2.64540 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00001 0.00001 2.04922 R37 2.64503 0.00000 0.00000 -0.00002 -0.00002 2.64501 R38 2.04820 0.00000 0.00000 0.00001 0.00001 2.04821 R39 2.64400 0.00000 0.00000 0.00003 0.00003 2.64403 R40 2.61939 0.00000 0.00000 -0.00006 -0.00006 2.61933 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 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 -0.00001 -0.00001 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00001 2.61786 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61718 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56333 0.00000 0.00000 -0.00001 -0.00001 1.56331 A2 1.86062 0.00000 0.00000 -0.00004 -0.00005 1.86057 A3 1.91280 0.00000 0.00000 -0.00005 -0.00005 1.91274 A4 2.11300 0.00000 0.00000 0.00007 0.00007 2.11306 A5 2.25552 0.00000 0.00000 -0.00002 -0.00002 2.25550 A6 1.78838 0.00000 0.00000 0.00005 0.00005 1.78843 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 -0.00002 -0.00002 1.95764 A9 2.00893 0.00000 0.00000 -0.00002 -0.00002 2.00891 A10 2.12277 0.00000 0.00000 0.00001 0.00001 2.12278 A11 2.15146 0.00000 0.00000 0.00001 0.00001 2.15147 A12 1.92894 0.00000 0.00000 0.00003 0.00003 1.92896 A13 2.14437 0.00000 0.00000 0.00003 0.00003 2.14440 A14 2.20985 0.00000 0.00000 -0.00006 -0.00006 2.20979 A15 1.95449 0.00000 0.00000 0.00005 0.00005 1.95454 A16 1.90063 0.00000 0.00000 -0.00011 -0.00010 1.90053 A17 1.86029 0.00000 0.00000 0.00007 0.00007 1.86036 A18 1.93134 0.00000 0.00000 0.00003 0.00003 1.93137 A19 1.91787 0.00000 0.00000 -0.00002 -0.00002 1.91786 A20 1.89709 0.00000 0.00000 -0.00002 -0.00002 1.89707 A21 1.91353 0.00000 0.00000 0.00001 0.00001 1.91355 A22 1.92945 0.00000 0.00000 0.00002 0.00002 1.92947 A23 1.86964 0.00000 0.00000 -0.00002 -0.00002 1.86962 A24 1.91500 0.00000 0.00000 -0.00004 -0.00004 1.91497 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00003 0.00003 1.92757 A27 1.94413 0.00000 0.00000 0.00000 -0.00001 1.94412 A28 1.92663 0.00000 0.00000 0.00005 0.00005 1.92668 A29 1.88490 0.00000 0.00000 -0.00006 -0.00006 1.88483 A30 1.91483 0.00000 0.00000 -0.00003 -0.00003 1.91480 A31 1.90222 0.00000 0.00000 -0.00002 -0.00002 1.90220 A32 1.88995 0.00000 0.00000 0.00007 0.00007 1.89002 A33 1.92286 0.00000 0.00000 -0.00009 -0.00009 1.92276 A34 1.92530 0.00000 0.00000 -0.00002 -0.00002 1.92528 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00003 0.00003 1.89869 A37 1.89668 0.00000 0.00000 0.00003 0.00003 1.89671 A38 1.89083 0.00000 0.00000 0.00006 0.00006 1.89089 A39 1.98478 0.00000 0.00000 0.00003 0.00003 1.98481 A40 2.14640 0.00000 0.00000 -0.00003 -0.00003 2.14637 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15191 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10973 0.00000 0.00000 0.00006 0.00006 2.10978 A44 2.24729 0.00000 0.00000 -0.00005 -0.00005 2.24724 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99296 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08174 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 -0.00001 -0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 -0.00001 -0.00001 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 -0.00003 -0.00003 2.09918 A56 2.09600 0.00000 0.00000 0.00003 0.00003 2.09602 A57 2.09185 0.00000 0.00000 -0.00001 -0.00002 2.09183 A58 2.09285 0.00000 0.00000 0.00001 0.00001 2.09286 A59 2.09848 0.00000 0.00000 0.00001 0.00001 2.09849 A60 2.08788 0.00000 0.00000 -0.00001 -0.00001 2.08787 A61 2.09572 0.00000 0.00000 -0.00001 -0.00001 2.09572 A62 2.09958 0.00000 0.00000 0.00002 0.00002 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08527 0.00000 0.00000 -0.00001 -0.00001 2.08525 A65 2.09157 0.00000 0.00000 0.00001 0.00001 2.09158 A66 2.09924 0.00000 0.00000 -0.00003 -0.00003 2.09922 A67 2.13976 0.00000 0.00000 -0.00002 -0.00002 2.13974 A68 2.04377 0.00000 0.00000 0.00004 0.00004 2.04381 A69 2.09303 0.00000 0.00000 -0.00002 -0.00002 2.09301 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00003 0.00003 2.10133 A72 2.06890 0.00000 0.00000 0.00005 0.00005 2.06895 A73 2.07604 0.00000 0.00000 -0.00006 -0.00006 2.07598 A74 2.13825 0.00000 0.00000 0.00001 0.00001 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 -0.00002 -0.00002 2.10254 A77 2.11863 0.00000 0.00000 0.00002 0.00002 2.11865 A78 2.08163 0.00000 0.00000 0.00002 0.00002 2.08165 A79 2.11828 0.00000 0.00000 -0.00002 -0.00002 2.11825 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08377 0.00000 0.00000 0.00004 0.00004 2.08381 A82 2.05169 0.00000 0.00000 -0.00001 -0.00001 2.05169 A83 2.14768 0.00000 0.00000 -0.00003 -0.00003 2.14764 A84 3.14150 0.00000 0.00000 0.00003 0.00003 3.14153 A85 3.14189 0.00000 0.00000 0.00013 0.00013 3.14202 D1 0.00026 0.00000 0.00000 -0.00006 -0.00006 0.00020 D2 3.12761 0.00000 0.00000 0.00012 0.00012 3.12774 D3 0.00807 0.00000 0.00000 -0.00003 -0.00003 0.00804 D4 -3.11310 0.00000 0.00000 0.00005 0.00005 -3.11305 D5 1.26448 0.00000 0.00000 -0.00014 -0.00015 1.26433 D6 -0.84896 0.00000 0.00000 -0.00012 -0.00012 -0.84908 D7 -2.94999 0.00000 0.00000 -0.00016 -0.00016 -2.95015 D8 0.00508 0.00000 0.00000 -0.00001 -0.00001 0.00506 D9 3.08667 0.00000 0.00000 -0.00006 -0.00006 3.08661 D10 -0.00608 0.00000 0.00000 -0.00003 -0.00003 -0.00611 D11 -3.14014 0.00000 0.00000 0.00000 -0.00001 -3.14015 D12 -3.08132 0.00000 0.00000 0.00002 0.00002 -3.08130 D13 0.06781 0.00000 0.00000 0.00004 0.00004 0.06785 D14 -1.58259 0.00000 0.00000 -0.00005 -0.00005 -1.58264 D15 2.55898 0.00000 0.00000 -0.00004 -0.00004 2.55894 D16 0.51528 0.00000 -0.00001 0.00000 0.00000 0.51527 D17 1.48602 0.00000 -0.00001 -0.00010 -0.00011 1.48591 D18 -0.65561 0.00000 -0.00001 -0.00009 -0.00010 -0.65571 D19 -2.69931 0.00000 -0.00001 -0.00005 -0.00006 -2.69937 D20 -0.00262 0.00000 0.00000 0.00005 0.00005 -0.00257 D21 3.13199 0.00000 0.00000 -0.00001 -0.00002 3.13198 D22 -0.00085 0.00000 0.00000 -0.00007 -0.00007 -0.00092 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00005 0.00005 0.00417 D25 3.13783 0.00000 0.00000 0.00003 0.00003 3.13786 D26 -0.00853 0.00000 0.00000 0.00013 0.00013 -0.00840 D27 -3.13583 0.00000 0.00000 -0.00005 -0.00005 -3.13588 D28 0.01515 0.00000 0.00000 -0.00015 -0.00015 0.01500 D29 -3.13630 0.00000 0.00000 -0.00004 -0.00004 -3.13634 D30 0.95272 0.00000 -0.00001 0.00009 0.00009 0.95281 D31 3.07485 0.00000 -0.00001 0.00011 0.00010 3.07495 D32 -1.09202 0.00000 -0.00001 0.00012 0.00011 -1.09191 D33 3.07681 0.00000 -0.00001 0.00001 0.00000 3.07682 D34 -1.08424 0.00000 -0.00001 0.00002 0.00002 -1.08422 D35 1.03207 0.00000 0.00000 0.00003 0.00003 1.03210 D36 -1.11122 0.00000 -0.00001 -0.00001 -0.00001 -1.11123 D37 1.01091 0.00000 0.00000 0.00000 0.00000 1.01091 D38 3.12722 0.00000 0.00000 0.00002 0.00001 3.12723 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 -0.00001 -0.00001 1.08945 D41 -3.13060 0.00000 0.00000 0.00007 0.00007 -3.13053 D42 3.12830 0.00000 0.00000 0.00000 -0.00001 3.12829 D43 -1.02310 0.00000 0.00000 -0.00001 -0.00002 -1.02312 D44 1.04003 0.00000 0.00000 0.00006 0.00006 1.04009 D45 1.02373 0.00000 0.00000 0.00001 0.00001 1.02374 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00008 0.00007 -1.06447 D48 -0.02879 0.00000 0.00000 -0.00007 -0.00008 -0.02886 D49 -3.13849 0.00000 0.00000 0.00003 0.00002 -3.13847 D50 2.04345 0.00000 0.00000 -0.00007 -0.00008 2.04338 D51 -1.06625 0.00000 0.00000 0.00003 0.00002 -1.06623 D52 -2.13104 0.00000 0.00000 -0.00011 -0.00011 -2.13115 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04243 D54 1.00705 0.00000 0.00000 0.00012 0.00012 1.00717 D55 3.10352 0.00000 0.00000 0.00008 0.00007 3.10359 D56 -1.08916 0.00000 0.00000 0.00014 0.00014 -1.08902 D57 -1.13154 0.00000 0.00000 0.00008 0.00008 -1.13146 D58 0.96493 0.00000 0.00000 0.00004 0.00004 0.96497 D59 3.05543 0.00000 0.00000 0.00010 0.00010 3.05554 D60 3.08502 0.00000 0.00000 0.00002 0.00002 3.08504 D61 -1.10170 0.00000 0.00000 -0.00002 -0.00002 -1.10172 D62 0.98880 0.00000 0.00000 0.00005 0.00004 0.98885 D63 2.36969 0.00000 0.00000 -0.00003 -0.00003 2.36966 D64 -0.78750 0.00000 0.00000 0.00016 0.00017 -0.78733 D65 -1.76456 0.00000 0.00000 -0.00003 -0.00002 -1.76458 D66 1.36144 0.00000 0.00000 0.00017 0.00017 1.36161 D67 0.30966 0.00000 0.00000 -0.00002 -0.00002 0.30964 D68 -2.84753 0.00000 0.00000 0.00017 0.00017 -2.84735 D69 -0.01466 0.00000 0.00000 0.00011 0.00011 -0.01455 D70 3.13763 0.00000 0.00000 -0.00001 -0.00001 3.13762 D71 3.10445 0.00000 0.00000 0.00002 0.00002 3.10447 D72 -0.02644 0.00000 0.00000 -0.00010 -0.00010 -0.02654 D73 2.83197 0.00000 0.00000 -0.00009 -0.00009 2.83188 D74 -0.30741 0.00000 0.00000 -0.00007 -0.00006 -0.30747 D75 -0.32082 0.00000 0.00000 0.00004 0.00004 -0.32078 D76 2.82299 0.00000 0.00000 0.00006 0.00006 2.82305 D77 3.13259 0.00000 0.00000 0.00006 0.00006 3.13265 D78 -0.02753 0.00000 0.00000 -0.00003 -0.00003 -0.02756 D79 -0.01120 0.00000 0.00000 0.00003 0.00003 -0.01117 D80 3.11186 0.00000 0.00000 -0.00006 -0.00006 3.11180 D81 -3.13624 0.00000 0.00000 0.00002 0.00002 -3.13621 D82 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00115 D83 0.00753 0.00000 0.00000 0.00005 0.00005 0.00758 D84 -3.14058 0.00000 0.00000 0.00003 0.00003 -3.14055 D85 0.00728 0.00000 0.00000 -0.00011 -0.00011 0.00717 D86 3.13921 0.00000 0.00000 -0.00009 -0.00009 3.13912 D87 -3.11603 0.00000 0.00000 -0.00002 -0.00002 -3.11605 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00003 0.00003 3.13800 D90 0.00040 0.00000 0.00000 0.00011 0.00011 0.00051 D91 0.00602 0.00000 0.00000 0.00001 0.00001 0.00603 D92 -3.13155 0.00000 0.00000 0.00009 0.00008 -3.13147 D93 -3.14158 0.00000 0.00000 0.00005 0.00005 -3.14154 D94 0.00318 0.00000 0.00000 -0.00002 -0.00002 0.00316 D95 -0.00401 0.00000 0.00000 -0.00003 -0.00003 -0.00404 D96 3.14075 0.00000 0.00000 -0.00010 -0.00010 3.14065 D97 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00006 D98 -3.13507 0.00000 0.00000 -0.00003 -0.00003 -3.13510 D99 3.13840 0.00000 0.00000 0.00002 0.00002 3.13842 D100 0.00335 0.00000 0.00000 0.00003 0.00003 0.00338 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00008 0.00008 0.02728 D103 0.00176 0.00000 0.00000 -0.00010 -0.00010 0.00166 D104 3.13862 0.00000 0.00000 -0.00002 -0.00002 3.13860 D105 -0.02214 0.00000 0.00000 0.00002 0.00002 -0.02212 D106 3.10873 0.00000 0.00000 0.00002 0.00002 3.10875 D107 -3.13280 0.00000 0.00000 0.00012 0.00012 -3.13268 D108 -0.00194 0.00000 0.00000 0.00012 0.00012 -0.00181 D109 3.13917 0.00000 0.00000 -0.00013 -0.00013 3.13904 D110 -0.00044 0.00000 0.00000 0.00001 0.00001 -0.00042 D111 0.00234 0.00000 0.00000 -0.00021 -0.00021 0.00213 D112 -3.13727 0.00000 0.00000 -0.00007 -0.00007 -3.13733 D113 -3.14042 0.00000 0.00000 0.00020 0.00020 -3.14022 D114 0.00063 0.00000 0.00000 0.00013 0.00013 0.00076 D115 -0.00083 0.00000 0.00000 0.00006 0.00006 -0.00077 D116 3.14022 0.00000 0.00000 -0.00001 -0.00001 3.14021 D117 0.00069 0.00000 0.00000 -0.00004 -0.00004 0.00065 D118 3.14116 0.00000 0.00000 -0.00007 -0.00007 3.14109 D119 -3.14036 0.00000 0.00000 0.00003 0.00003 -3.14033 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 -0.00005 -0.00005 3.13171 D122 0.00071 0.00000 0.00000 -0.00005 -0.00005 0.00066 D123 -0.00873 0.00000 0.00000 -0.00002 -0.00002 -0.00875 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 0.000580 0.000006 NO RMS Displacement 0.000115 0.000004 NO Predicted change in Energy=-1.034069D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927694 6.677238 2 9 0 -2.006890 10.812438 2.835754 3 9 0 2.412239 9.469655 0.000041 4 8 0 1.072968 8.393288 4.471202 5 7 0 1.117201 11.169665 5.084380 6 7 0 2.151912 10.906655 5.914501 7 7 0 2.699383 12.551055 4.462113 8 7 0 -0.511384 7.358155 6.486230 9 7 0 3.789756 4.281827 11.978578 10 6 0 3.071522 11.759530 5.502810 11 6 0 1.463787 12.145339 4.227202 12 6 0 -0.104835 10.395984 5.145352 13 6 0 -0.064470 9.168917 4.193455 14 6 0 -1.365188 8.319449 4.372199 15 6 0 -1.373869 7.104268 3.433523 16 6 0 -1.499404 7.859226 5.800361 17 6 0 -2.209268 7.235671 8.040563 18 6 0 -0.890977 7.007027 7.765323 19 6 0 2.997829 4.744256 11.268444 20 6 0 0.109650 6.428906 8.681387 21 6 0 -0.108408 6.398449 10.064203 22 6 0 0.832851 5.843678 10.916354 23 6 0 2.017477 5.316137 10.389606 24 6 0 2.251232 5.348815 9.010500 25 6 0 1.300576 5.902487 8.167325 26 6 0 0.062506 9.652317 2.751420 27 6 0 1.188074 9.325424 1.997250 28 6 0 1.313374 9.799683 0.701695 29 6 0 0.353060 10.600266 0.105917 30 6 0 -0.775470 10.932596 0.846975 31 6 0 -0.899175 10.457761 2.141405 32 1 0 4.042662 11.816966 5.973761 33 1 0 0.794180 12.524718 3.468811 34 1 0 0.904605 7.946399 5.320402 35 1 0 -2.219712 8.957141 4.135857 36 1 0 -2.757749 7.022044 8.945808 37 1 0 -1.011559 6.825636 10.485819 38 1 0 0.658289 5.825652 11.985919 39 1 0 3.169957 4.940306 8.605409 40 1 0 1.475377 5.924131 7.098178 41 1 0 1.961332 8.705346 2.430258 42 1 0 0.485601 10.953823 -0.909301 43 1 0 -1.558754 11.555921 0.432657 44 1 0 -0.946195 11.045042 4.900830 45 1 0 -0.210189 10.061235 6.177639 46 1 0 -0.494775 6.482284 3.614746 47 1 0 -2.270560 6.503030 3.599908 48 1 0 -1.365027 7.426713 2.389956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904179 0.000000 3 F 8.728013 5.419690 0.000000 4 O 4.649162 4.244113 4.789937 0.000000 5 N 5.471797 3.865730 5.515221 2.843627 0.000000 6 N 5.993759 5.175248 6.092091 3.092612 1.352369 7 N 7.660576 5.274167 5.430246 4.464565 2.190606 8 N 2.553197 5.243527 7.421365 2.764419 4.375510 9 N 9.348854 12.642832 13.126174 8.980297 10.105189 10 C 7.269081 5.813814 5.996553 4.048458 2.083841 11 C 6.607066 3.969679 5.091929 3.780233 1.344178 12 C 4.096351 3.020843 5.802412 2.419192 1.447643 13 C 4.035537 2.884009 4.879473 1.404460 2.488591 14 C 2.848884 2.997906 5.891325 2.441282 3.846192 15 C 3.717661 3.809011 5.631915 2.953872 5.045613 16 C 1.733249 4.215198 7.179008 2.944314 4.279984 17 C 1.718034 6.318564 9.539340 4.985327 5.939758 18 C 2.539620 6.326694 8.790642 4.077993 5.343013 19 C 8.191603 11.531708 12.233120 7.951291 9.114016 20 C 3.986081 7.607004 9.482291 4.744727 6.035596 21 C 4.704302 8.679746 10.820043 6.054477 7.004660 22 C 6.078623 9.901959 11.610687 6.935283 7.903096 23 C 6.760611 10.171801 11.196009 6.737096 7.951083 24 C 6.292513 9.279561 9.909370 5.591274 7.112155 25 C 4.975522 7.966969 8.981370 4.462871 6.105845 26 C 5.265161 2.373898 3.622802 2.358779 2.976143 27 C 6.429350 3.622443 2.346962 2.646236 3.596751 28 C 7.599705 4.074805 1.344895 4.030499 4.596005 29 C 7.843494 3.614747 2.351533 4.944162 5.068848 30 C 6.923758 2.342237 3.608183 4.795813 4.646935 31 C 5.599887 1.354603 4.065373 3.685017 3.637812 32 H 8.069730 6.888632 6.622196 4.774761 3.125432 33 H 6.765254 3.343450 4.897335 4.260425 2.133207 34 H 4.126979 4.781679 5.735809 0.974267 3.238881 35 H 2.848897 2.275452 6.230779 3.357398 4.114601 36 H 2.453958 7.229359 10.618207 6.047875 6.865029 37 H 4.432332 8.683822 11.343050 6.555792 7.251052 38 H 6.777308 10.756241 12.649758 7.952086 8.740727 39 H 7.115000 9.724741 9.754050 5.780322 7.444218 40 H 4.914979 7.361384 7.989493 3.627626 5.630214 41 H 6.571610 4.511213 2.587169 2.247671 3.718842 42 H 8.877671 4.500882 2.596458 5.987583 6.030730 43 H 7.363126 2.555088 4.506490 5.765246 5.380377 44 H 4.130679 2.333177 6.146435 3.360565 2.075289 45 H 3.541908 3.867897 6.737196 2.709329 2.045922 46 H 4.208174 4.652263 5.517355 2.615964 5.170090 47 H 3.467191 4.384569 6.609728 3.938452 5.954667 48 H 4.613216 3.474746 4.914574 3.348084 5.237467 6 7 8 9 10 6 N 0.000000 7 N 2.261240 0.000000 8 N 4.473464 6.432130 0.000000 9 N 9.129289 11.227925 7.624269 0.000000 10 C 1.320063 1.359430 5.759899 9.918038 0.000000 11 C 2.203368 1.321547 5.649924 11.284005 2.088261 12 C 2.438295 3.602053 3.345391 9.962114 3.475093 13 C 3.300618 4.376062 2.955573 9.967288 4.273186 14 C 4.630586 5.868162 2.474306 10.036574 5.726852 15 C 5.748437 6.878726 3.182351 10.375315 6.761280 16 C 4.757307 6.436924 1.302947 8.885007 6.016168 17 C 6.084091 8.071771 2.305160 7.760248 7.402178 18 C 5.281270 7.384994 1.379659 6.862032 6.588372 19 C 8.207036 10.361531 6.482022 1.159862 9.080861 20 C 5.645949 7.873354 2.463311 5.387448 6.876888 21 C 6.530927 8.781894 3.726300 4.831212 7.723953 22 C 7.238246 9.493687 4.870996 3.508701 8.325588 23 C 7.162300 9.377858 5.079500 2.595304 8.155311 24 C 6.362756 8.530002 4.247521 3.509274 7.353505 25 C 5.553529 7.738780 2.868492 4.831998 6.673892 26 C 3.993002 4.275777 4.420559 11.308183 4.589626 27 C 4.332912 4.331778 5.187413 11.481878 4.664889 28 C 5.394616 4.861256 6.538474 12.796378 5.475654 29 C 6.088464 5.318577 7.208810 13.881413 6.153079 30 C 5.852355 5.269083 6.681883 13.747239 6.095897 31 C 4.873078 4.766255 5.351210 12.525901 5.362842 32 H 2.099312 2.151364 6.393979 9.638470 1.080837 33 H 3.231557 2.148754 6.123944 12.220265 3.147849 34 H 3.266779 5.016049 1.926191 8.129237 4.389620 35 H 5.106396 6.100832 3.316534 10.930715 6.141587 36 H 6.955847 8.969603 3.347932 7.718569 8.263075 37 H 6.896320 9.101459 4.065768 5.634884 8.114508 38 H 8.056651 10.295862 5.827802 3.491351 9.114016 39 H 6.623800 8.678240 4.887657 3.492279 7.492505 40 H 5.165689 7.236239 2.525495 5.645513 6.256577 41 H 4.125776 4.411647 4.937627 10.680874 4.472262 42 H 7.024463 6.025285 8.283519 14.883897 6.960697 43 H 6.651406 5.946305 7.440697 14.656988 6.869306 44 H 3.262660 3.968727 4.036792 10.874963 4.124915 45 H 2.522598 4.196170 2.737260 9.113288 3.756225 46 H 5.645253 6.910185 3.002140 9.651574 6.643235 47 H 6.656389 7.875426 3.486659 10.576544 7.732377 48 H 6.074642 6.860914 4.184838 11.331538 6.938740 11 12 13 14 15 11 C 0.000000 12 C 2.522661 0.000000 13 C 3.346012 1.553522 0.000000 14 C 4.760416 2.549168 1.563783 0.000000 15 C 5.839059 3.921250 2.560234 1.535530 0.000000 16 C 5.442986 2.967997 2.521205 1.506474 2.487498 17 C 7.220658 4.774774 4.810181 3.917134 4.684013 18 C 6.668243 4.355146 4.256186 3.668871 4.359718 19 C 10.329975 8.891614 8.888800 8.909327 9.277251 20 C 7.372317 5.318576 5.261132 4.931369 5.495182 21 C 8.340810 6.338406 6.491772 6.137478 6.787156 22 C 9.211610 7.409940 7.553791 7.333947 7.902624 23 C 9.215194 7.603371 7.587536 7.528047 7.942653 24 C 8.348218 6.779700 6.569595 6.589157 6.879364 25 C 7.384064 5.594552 5.322082 5.229816 5.568287 26 C 3.218179 2.512361 1.526193 2.538066 3.003497 27 C 3.605638 3.567669 2.533116 3.629259 3.682385 28 C 4.237207 4.702444 3.806404 4.778953 4.685020 29 C 4.539379 5.064318 4.350984 5.133778 5.126134 30 C 4.232134 4.383349 3.849028 4.427585 4.658798 31 C 3.575201 3.107811 2.562960 3.125059 3.625026 32 H 3.131915 4.461747 5.200979 6.636451 7.615848 33 H 1.080491 2.854913 3.538896 4.812824 5.838061 34 H 4.374799 2.655198 1.924490 2.488014 3.075864 35 H 4.872485 2.749919 2.166387 1.092117 2.154498 36 H 8.144615 5.732790 5.869214 4.953825 5.683940 37 H 8.578862 6.487690 6.780987 6.303402 7.067092 38 H 10.039171 8.262181 8.510128 8.263305 8.883018 39 H 8.601872 7.242974 6.914333 7.064433 7.216474 40 H 6.851720 5.129139 4.619218 4.608396 4.789637 41 H 3.912813 3.807760 2.725368 3.871148 3.833217 42 H 5.362855 6.108897 5.433837 6.185434 6.093999 43 H 4.886895 5.066442 4.698328 5.102178 5.371834 44 H 2.733577 1.090392 2.190357 2.807822 4.226771 45 H 3.309062 1.090308 2.180470 2.761785 4.198569 46 H 6.023392 4.220409 2.781737 2.169453 1.092022 47 H 6.795182 4.715279 3.510852 2.171522 1.092349 48 H 5.800267 4.242271 2.824772 2.173998 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431302 0.000000 18 C 2.226545 1.365990 0.000000 19 C 7.734861 6.613639 5.702175 0.000000 20 C 3.596551 2.537500 1.474670 4.227586 0.000000 21 C 4.716893 3.034744 2.503523 3.719578 1.400235 22 C 5.972874 4.411611 3.775441 2.453533 2.420865 23 C 6.316401 5.202691 4.266740 1.435442 2.792144 24 C 5.538450 4.939339 3.764785 2.453815 2.421009 25 C 4.155867 3.756655 2.486869 3.720095 1.399886 26 C 3.866625 6.243090 5.748558 10.258893 6.749601 27 C 4.882205 7.240900 6.555004 10.498445 7.364136 28 C 6.137874 8.534761 7.909041 11.834311 8.745660 29 C 6.585714 8.991365 8.551345 12.879816 9.539297 30 C 5.874157 8.214057 7.955311 12.694106 9.079904 31 C 4.527761 6.848231 6.598188 11.451359 7.747307 32 H 6.812362 8.021632 7.119410 8.896548 7.199376 33 H 5.697673 7.608918 7.193378 11.235032 8.049749 34 H 2.453002 4.195309 3.175559 7.072094 3.772395 35 H 2.120103 4.267353 4.329146 9.790042 5.699100 36 H 3.489719 1.079785 2.208757 6.611326 2.940018 37 H 4.822844 2.753528 2.729202 4.584739 2.161129 38 H 6.859460 5.077093 4.648580 2.675375 3.403653 39 H 6.179913 5.875697 4.633386 2.675784 3.403995 40 H 3.778656 4.023039 2.686518 4.593592 2.150944 41 H 4.904101 7.143484 6.283540 9.740538 6.905615 42 H 7.650905 10.059177 9.629188 13.898470 10.611197 43 H 6.517771 8.773139 8.654846 13.585857 9.854512 44 H 3.356281 5.095546 4.951155 9.787836 6.059384 45 H 2.579391 3.930727 3.508903 8.029816 4.423219 46 H 2.771671 4.805719 4.202335 8.590583 5.102845 47 H 2.697395 4.501104 4.416780 9.468667 5.611802 48 H 3.440347 5.716520 5.412526 10.249762 6.538531 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407629 1.399679 0.000000 24 C 2.789252 2.426720 1.399158 0.000000 25 C 2.414407 2.789155 2.407548 1.386089 0.000000 26 C 8.005852 9.042418 8.998126 7.904855 6.702691 27 C 8.678927 9.581187 9.337769 8.131999 7.056839 28 C 10.062128 10.964494 10.698297 9.472383 8.421635 29 C 10.818303 11.820359 11.681035 10.510585 9.378337 30 C 10.293723 11.396322 11.419587 10.343243 9.121375 31 C 8.937228 10.064264 10.147708 9.121999 7.867727 32 H 7.957602 8.391203 8.115531 7.366681 6.878359 33 H 9.046825 10.005183 10.067647 9.182968 8.135503 34 H 5.091758 5.978400 5.818385 4.709318 3.526945 35 H 6.793364 8.061447 8.385706 7.534687 6.162473 36 H 2.942564 4.261925 5.272329 5.281455 4.281290 37 H 1.084403 2.133413 3.385691 3.873419 3.401998 38 H 2.146838 1.083866 2.157594 3.408513 3.872996 39 H 3.873234 3.408608 2.157040 1.083990 2.147626 40 H 3.395683 3.872697 3.390727 2.142409 1.083559 41 H 8.239096 9.026430 8.651076 7.392559 6.419233 42 H 11.896305 12.887213 12.719884 11.529788 10.419468 43 H 11.021330 12.176100 12.282719 11.252713 9.998109 44 H 6.996651 8.148971 8.469378 7.717508 6.493369 45 H 5.341511 6.428930 6.724517 6.024168 4.851438 46 H 6.461563 7.448750 7.319155 6.159502 4.928024 47 H 6.817107 7.974728 8.117634 7.145160 5.828804 48 H 7.844137 8.946291 8.938135 7.824742 6.542683 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405776 1.385310 0.000000 29 C 2.825193 2.428911 1.384950 0.000000 30 C 2.442995 2.785971 2.380728 1.390393 0.000000 31 C 1.394879 2.378986 2.720516 2.394079 1.384312 32 H 5.559751 5.492640 6.270018 7.037409 7.090870 33 H 3.049702 3.543462 3.918202 3.899636 3.445675 34 H 3.196710 3.609072 4.993416 5.876909 5.634853 35 H 2.758343 4.040083 4.998603 5.055633 4.099389 36 H 7.296754 8.316101 9.604932 10.031176 9.209394 37 H 8.304498 9.118286 10.487104 11.128899 10.479989 38 H 10.013705 10.597291 11.981476 12.807207 12.337447 39 H 8.131943 8.174649 9.461984 10.592989 10.567271 40 H 5.898295 6.137655 7.480718 8.486315 8.320371 41 H 2.146028 1.081629 2.146009 3.402913 3.867494 42 H 3.908171 3.404877 2.147686 1.083160 2.162234 43 H 3.410111 3.868867 3.377258 2.162191 1.083388 44 H 2.752657 3.992864 4.928418 4.987693 4.059006 45 H 3.461294 4.469028 5.689957 6.121570 5.430910 46 H 3.332417 3.678548 4.770786 5.476174 5.248297 47 H 4.010129 4.743054 5.666757 5.989883 5.425401 48 H 2.668674 3.205876 3.956645 4.270842 3.875510 31 32 33 34 35 31 C 0.000000 32 H 6.399699 0.000000 33 H 2.983583 4.162731 0.000000 34 H 4.434702 5.025492 4.939796 0.000000 35 H 2.823741 7.125575 4.717637 3.490859 0.000000 36 H 7.845912 8.835719 8.537747 5.235536 5.212458 37 H 9.101330 8.415295 9.218386 5.622218 6.806245 38 H 10.990749 9.137607 10.836839 6.999097 8.928191 39 H 9.422499 7.414556 9.463206 4.995968 8.072199 40 H 7.124738 6.525394 7.563338 2.752424 5.623894 41 H 3.367030 5.154661 4.126552 3.169480 4.522564 42 H 3.386811 7.795783 4.661629 6.930321 6.062926 43 H 2.135608 7.883391 3.961451 6.556435 4.572112 44 H 2.821619 5.160983 2.696113 3.633605 2.562490 45 H 4.113771 4.605529 3.796743 2.539715 3.070192 46 H 4.258954 7.390001 6.180106 2.647859 3.061353 47 H 4.432586 8.586609 6.757998 3.889098 2.512466 48 H 3.076694 7.833331 5.640546 3.742835 2.474038 36 37 38 39 40 36 H 0.000000 37 H 2.336534 0.000000 38 H 4.726832 2.457368 0.000000 39 H 6.291836 4.957367 4.303506 0.000000 40 H 4.747474 4.298101 4.956545 2.472096 0.000000 41 H 8.219222 8.789963 10.064850 7.332721 5.455345 42 H 11.095106 12.211969 13.878568 11.571424 9.507743 43 H 9.719433 11.123898 13.085455 11.529135 9.238625 44 H 5.985657 6.999984 8.945104 8.242234 6.075860 45 H 4.836270 5.447175 7.240893 6.598740 4.561158 46 H 5.816581 6.899029 8.475686 6.380805 4.040709 47 H 5.393086 7.007491 8.908545 7.556214 5.158009 48 H 6.714360 8.125838 9.936786 8.085800 5.700263 41 42 43 44 45 41 H 0.000000 42 H 4.287899 0.000000 43 H 4.950474 2.518484 0.000000 44 H 4.475669 5.984645 4.538810 0.000000 45 H 4.538370 7.176737 6.087490 1.771954 0.000000 46 H 3.518164 6.436055 6.082725 4.761990 4.411156 47 H 4.911943 6.909337 6.005818 4.906751 4.852901 48 H 3.563872 5.172081 4.573720 4.424049 4.756143 46 47 48 46 H 0.000000 47 H 1.775968 0.000000 48 H 1.774654 1.771204 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319149 0.0729736 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4919138454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4494567889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000148 0.000037 -0.000066 Rot= 1.000000 -0.000002 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3673 3474. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2210 1157. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738098 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 0.000002769 -0.000006327 0.000015360 2 9 -0.000004186 -0.000000609 0.000006405 3 9 -0.000003512 -0.000011878 0.000004925 4 8 0.000009624 -0.000006223 0.000009708 5 7 0.000051624 0.000020469 -0.000002905 6 7 0.000002287 -0.000019157 0.000007554 7 7 -0.000023792 -0.000013847 -0.000014867 8 7 -0.000006554 -0.000017814 0.000005564 9 7 -0.000001403 0.000002910 -0.000002780 10 6 -0.000023482 -0.000004286 0.000004419 11 6 0.000015047 0.000020045 -0.000005080 12 6 -0.000022413 0.000026204 0.000004674 13 6 0.000008825 0.000009089 -0.000001635 14 6 -0.000020928 -0.000011039 -0.000020363 15 6 -0.000002134 0.000012670 0.000008435 16 6 -0.000001040 0.000025434 -0.000002445 17 6 -0.000004310 -0.000004563 -0.000005796 18 6 0.000007221 0.000015569 -0.000002804 19 6 -0.000001776 -0.000011681 -0.000006411 20 6 0.000011847 -0.000006877 -0.000009318 21 6 0.000001266 0.000006762 0.000006658 22 6 -0.000010380 -0.000004250 0.000003882 23 6 0.000012355 0.000004030 0.000000596 24 6 0.000018162 -0.000009302 0.000018537 25 6 -0.000029515 0.000009601 -0.000004951 26 6 -0.000004193 0.000005858 0.000001095 27 6 -0.000007008 -0.000002389 -0.000016355 28 6 0.000004047 0.000013381 -0.000003450 29 6 0.000000047 0.000000542 0.000009312 30 6 -0.000004762 0.000004714 -0.000005546 31 6 0.000008714 -0.000000840 -0.000016759 32 1 0.000002069 -0.000003964 -0.000000042 33 1 0.000005247 -0.000005339 0.000009002 34 1 0.000003707 -0.000007836 0.000004184 35 1 -0.000002858 -0.000004893 0.000009947 36 1 -0.000001942 0.000004315 -0.000005364 37 1 0.000004136 -0.000002512 -0.000000391 38 1 0.000003437 -0.000004080 -0.000003563 39 1 -0.000007172 -0.000001996 0.000000149 40 1 -0.000000234 -0.000000755 -0.000007992 41 1 0.000003310 0.000000373 0.000000135 42 1 -0.000002440 0.000001922 0.000000155 43 1 -0.000000622 0.000000867 0.000002540 44 1 0.000007412 -0.000015931 0.000004488 45 1 0.000006107 0.000003595 0.000006026 46 1 0.000001900 -0.000008499 -0.000005221 47 1 -0.000000375 0.000001214 -0.000003937 48 1 -0.000004130 -0.000002681 0.000004228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051624 RMS 0.000010356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000034452 RMS 0.000006157 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 DE= 2.33D-08 DEPred=-1.03D-10 R=-2.25D+02 Trust test=-2.25D+02 RLast= 9.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00119 0.00308 0.00333 0.00437 Eigenvalues --- 0.00667 0.00691 0.00840 0.01261 0.01295 Eigenvalues --- 0.01432 0.01581 0.01655 0.01706 0.01855 Eigenvalues --- 0.01911 0.01930 0.02039 0.02109 0.02139 Eigenvalues --- 0.02180 0.02216 0.02246 0.02288 0.02302 Eigenvalues --- 0.02358 0.02459 0.02593 0.02647 0.02812 Eigenvalues --- 0.02918 0.03154 0.03355 0.03949 0.04282 Eigenvalues --- 0.04575 0.04833 0.05166 0.05230 0.05367 Eigenvalues --- 0.05568 0.05605 0.06264 0.06744 0.07034 Eigenvalues --- 0.07149 0.07977 0.08378 0.08850 0.10512 Eigenvalues --- 0.10741 0.12657 0.13082 0.13570 0.13680 Eigenvalues --- 0.13976 0.14488 0.14643 0.14801 0.14880 Eigenvalues --- 0.15546 0.15647 0.15719 0.15908 0.16083 Eigenvalues --- 0.16828 0.17517 0.17759 0.18095 0.18549 Eigenvalues --- 0.19889 0.20610 0.21285 0.21557 0.21993 Eigenvalues --- 0.22036 0.22557 0.22604 0.22867 0.23206 Eigenvalues --- 0.23807 0.24266 0.24694 0.26119 0.26596 Eigenvalues --- 0.27032 0.27337 0.28191 0.28427 0.29244 Eigenvalues --- 0.30482 0.31371 0.32617 0.33578 0.33901 Eigenvalues --- 0.33971 0.34318 0.34417 0.34669 0.34774 Eigenvalues --- 0.35080 0.35357 0.35462 0.35533 0.35603 Eigenvalues --- 0.35627 0.35798 0.35873 0.36275 0.36329 Eigenvalues --- 0.36702 0.37154 0.37439 0.37911 0.39736 Eigenvalues --- 0.41231 0.41447 0.41868 0.42857 0.42883 Eigenvalues --- 0.44003 0.44800 0.45453 0.46017 0.46848 Eigenvalues --- 0.47801 0.48533 0.48966 0.49273 0.49527 Eigenvalues --- 0.50357 0.51636 0.53813 0.54524 0.58736 Eigenvalues --- 0.60286 0.66173 1.25637 Eigenvalue 1 is 1.70D-09 Eigenvector: D19 D16 D18 D63 D54 1 -0.23601 -0.22418 -0.19310 0.18897 0.18731 D15 D55 D56 D57 D58 1 -0.18127 0.17825 0.17815 0.17015 0.16110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 214 213 212 211 210 RFO step: Lambda=-1.73880906D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00212 0.41745 0.17217 0.01849 0.38978 Iteration 1 RMS(Cart)= 0.00011509 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 3.27537 0.00000 0.00001 0.00000 0.00001 3.27538 R2 3.24661 -0.00001 -0.00005 0.00000 -0.00005 3.24657 R3 2.55983 0.00001 0.00002 0.00000 0.00002 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65404 0.00002 0.00004 0.00000 0.00004 2.65408 R6 1.84110 0.00001 0.00001 0.00000 0.00001 1.84111 R7 2.55561 -0.00001 -0.00002 0.00000 -0.00002 2.55559 R8 2.54013 0.00000 -0.00001 0.00000 -0.00001 2.54012 R9 2.73565 0.00001 0.00004 0.00000 0.00004 2.73569 R10 2.49456 -0.00001 -0.00001 0.00000 -0.00001 2.49454 R11 2.56895 0.00001 0.00002 0.00000 0.00002 2.56897 R12 2.49736 -0.00003 -0.00005 0.00000 -0.00005 2.49731 R13 2.46221 0.00001 0.00001 0.00000 0.00001 2.46223 R14 2.60718 0.00000 -0.00002 0.00000 -0.00002 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04183 -0.00001 -0.00003 0.00000 -0.00003 2.04180 R18 2.93573 0.00002 0.00006 0.00000 0.00006 2.93579 R19 2.06054 -0.00002 -0.00005 0.00000 -0.00005 2.06050 R20 2.06038 0.00000 0.00001 0.00000 0.00001 2.06039 R21 2.95512 0.00003 0.00010 0.00000 0.00010 2.95522 R22 2.88409 0.00002 0.00005 0.00000 0.00005 2.88413 R23 2.90173 0.00000 -0.00003 0.00000 -0.00002 2.90171 R24 2.84682 0.00000 0.00001 0.00000 0.00001 2.84684 R25 2.06380 0.00000 -0.00001 0.00000 -0.00001 2.06379 R26 2.06362 0.00001 0.00002 0.00000 0.00002 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 -0.00001 0.00000 -0.00001 2.06410 R29 2.58135 0.00000 0.00001 0.00000 0.00001 2.58135 R30 2.04050 0.00000 -0.00001 0.00000 -0.00001 2.04049 R31 2.78672 0.00000 0.00001 0.00000 0.00001 2.78673 R32 2.71259 0.00000 -0.00001 0.00000 -0.00001 2.71258 R33 2.64606 0.00001 0.00003 0.00000 0.00003 2.64609 R34 2.64540 -0.00001 -0.00004 0.00000 -0.00004 2.64536 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61841 R36 2.04922 0.00000 -0.00001 0.00000 -0.00001 2.04921 R37 2.64501 0.00000 0.00002 0.00000 0.00002 2.64503 R38 2.04821 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64403 -0.00001 -0.00003 0.00000 -0.00003 2.64400 R40 2.61933 0.00002 0.00006 0.00000 0.00006 2.61939 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 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00001 0.00000 0.00001 2.63595 R45 2.61786 -0.00001 -0.00001 0.00000 -0.00001 2.61785 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56331 0.00000 0.00001 0.00000 0.00001 1.56333 A2 1.86057 0.00001 0.00005 0.00000 0.00005 1.86062 A3 1.91274 0.00002 0.00005 0.00000 0.00005 1.91280 A4 2.11306 -0.00002 -0.00007 0.00000 -0.00007 2.11300 A5 2.25550 0.00000 0.00002 0.00000 0.00002 2.25552 A6 1.78843 -0.00002 -0.00005 0.00000 -0.00005 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95764 0.00000 0.00002 0.00000 0.00002 1.95766 A9 2.00891 0.00001 0.00002 0.00000 0.00002 2.00893 A10 2.12278 -0.00001 -0.00001 0.00000 -0.00001 2.12277 A11 2.15147 0.00000 -0.00001 0.00000 -0.00001 2.15146 A12 1.92896 -0.00001 -0.00003 0.00000 -0.00003 1.92894 A13 2.14440 0.00000 -0.00003 0.00000 -0.00003 2.14437 A14 2.20979 0.00001 0.00006 0.00000 0.00006 2.20985 A15 1.95454 -0.00001 -0.00005 0.00000 -0.00005 1.95449 A16 1.90053 0.00001 0.00010 0.00000 0.00010 1.90063 A17 1.86036 -0.00001 -0.00007 0.00000 -0.00007 1.86029 A18 1.93137 0.00000 -0.00003 0.00000 -0.00003 1.93134 A19 1.91786 0.00001 0.00002 0.00000 0.00002 1.91787 A20 1.89707 0.00000 0.00002 0.00000 0.00002 1.89709 A21 1.91355 -0.00001 -0.00001 0.00000 -0.00001 1.91353 A22 1.92947 0.00000 -0.00002 0.00000 -0.00002 1.92945 A23 1.86962 0.00001 0.00002 0.00000 0.00002 1.86964 A24 1.91497 0.00001 0.00004 0.00000 0.00004 1.91500 A25 1.90809 0.00000 0.00001 0.00000 0.00001 1.90809 A26 1.92757 -0.00001 -0.00003 0.00000 -0.00003 1.92754 A27 1.94412 0.00000 0.00001 0.00000 0.00001 1.94413 A28 1.92668 0.00000 -0.00005 0.00000 -0.00005 1.92663 A29 1.88483 0.00001 0.00006 0.00000 0.00006 1.88490 A30 1.91480 0.00000 0.00003 0.00000 0.00003 1.91484 A31 1.90220 0.00000 0.00002 0.00000 0.00002 1.90222 A32 1.89002 0.00000 -0.00007 0.00000 -0.00007 1.88995 A33 1.92276 0.00001 0.00009 0.00000 0.00009 1.92286 A34 1.92528 0.00000 0.00002 0.00000 0.00002 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89869 -0.00001 -0.00003 0.00000 -0.00003 1.89866 A37 1.89671 -0.00001 -0.00003 0.00000 -0.00003 1.89668 A38 1.89089 0.00000 -0.00006 0.00000 -0.00006 1.89083 A39 1.98481 -0.00001 -0.00003 0.00000 -0.00003 1.98478 A40 2.14637 0.00000 0.00003 0.00000 0.00003 2.14640 A41 2.15191 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10978 -0.00001 -0.00006 0.00000 -0.00006 2.10973 A44 2.24724 0.00000 0.00005 0.00000 0.00005 2.24729 A45 1.99296 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00001 0.00000 0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00001 0.00000 0.00001 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 -0.00001 0.00000 -0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09918 0.00000 0.00003 0.00000 0.00003 2.09921 A56 2.09602 0.00000 -0.00003 0.00000 -0.00003 2.09600 A57 2.09183 0.00000 0.00002 0.00000 0.00002 2.09185 A58 2.09286 0.00000 -0.00001 0.00000 -0.00001 2.09285 A59 2.09849 0.00000 -0.00001 0.00000 -0.00001 2.09848 A60 2.08787 0.00000 0.00001 0.00000 0.00001 2.08788 A61 2.09572 0.00000 0.00001 0.00000 0.00001 2.09572 A62 2.09959 0.00000 -0.00002 0.00000 -0.00002 2.09958 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00001 0.00000 0.00001 2.08527 A65 2.09158 0.00000 -0.00001 0.00000 -0.00001 2.09157 A66 2.09922 0.00001 0.00003 0.00000 0.00002 2.09924 A67 2.13974 0.00000 0.00002 0.00000 0.00002 2.13976 A68 2.04381 -0.00001 -0.00004 0.00000 -0.00004 2.04377 A69 2.09301 0.00001 0.00002 0.00000 0.00002 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10133 0.00000 -0.00003 0.00000 -0.00003 2.10130 A72 2.06895 -0.00001 -0.00005 0.00000 -0.00005 2.06890 A73 2.07598 0.00001 0.00006 0.00000 0.00006 2.07604 A74 2.13825 0.00000 -0.00001 0.00000 -0.00001 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10254 0.00000 0.00002 0.00000 0.00002 2.10256 A77 2.11865 0.00000 -0.00002 0.00000 -0.00002 2.11863 A78 2.08165 0.00000 -0.00002 0.00000 -0.00002 2.08163 A79 2.11825 0.00000 0.00002 0.00000 0.00002 2.11828 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08381 -0.00001 -0.00004 0.00000 -0.00004 2.08377 A82 2.05169 0.00000 0.00001 0.00000 0.00001 2.05169 A83 2.14764 0.00001 0.00003 0.00000 0.00003 2.14768 A84 3.14153 0.00000 -0.00003 0.00000 -0.00003 3.14150 A85 3.14202 -0.00001 -0.00013 0.00000 -0.00013 3.14189 D1 0.00020 0.00000 0.00006 0.00000 0.00005 0.00025 D2 3.12774 0.00000 -0.00012 0.00000 -0.00012 3.12761 D3 0.00804 0.00000 0.00003 0.00000 0.00003 0.00807 D4 -3.11305 0.00000 -0.00005 0.00000 -0.00005 -3.11310 D5 1.26433 0.00000 0.00014 0.00000 0.00015 1.26448 D6 -0.84908 0.00000 0.00012 0.00001 0.00013 -0.84895 D7 -2.95015 0.00000 0.00016 0.00000 0.00016 -2.94999 D8 0.00506 0.00000 0.00001 0.00000 0.00001 0.00508 D9 3.08661 0.00000 0.00006 0.00000 0.00006 3.08667 D10 -0.00611 0.00000 0.00003 0.00000 0.00003 -0.00608 D11 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14014 D12 -3.08130 0.00000 -0.00002 0.00000 -0.00002 -3.08132 D13 0.06785 0.00000 -0.00004 0.00000 -0.00004 0.06781 D14 -1.58264 0.00000 0.00005 0.00000 0.00005 -1.58259 D15 2.55894 0.00000 0.00004 0.00000 0.00004 2.55897 D16 0.51527 0.00000 0.00000 0.00000 0.00000 0.51527 D17 1.48591 0.00000 0.00010 0.00000 0.00010 1.48601 D18 -0.65571 0.00000 0.00009 0.00000 0.00009 -0.65561 D19 -2.69937 0.00000 0.00006 0.00000 0.00006 -2.69931 D20 -0.00257 0.00000 -0.00005 0.00000 -0.00005 -0.00262 D21 3.13198 0.00000 0.00002 0.00000 0.00002 3.13199 D22 -0.00092 0.00000 0.00007 0.00000 0.00007 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00417 0.00000 -0.00005 0.00000 -0.00006 0.00412 D25 3.13786 0.00000 -0.00003 0.00000 -0.00003 3.13782 D26 -0.00840 0.00000 -0.00013 0.00000 -0.00012 -0.00852 D27 -3.13588 0.00000 0.00005 0.00000 0.00005 -3.13583 D28 0.01500 0.00001 0.00015 0.00000 0.00015 0.01515 D29 -3.13634 0.00000 0.00004 0.00000 0.00004 -3.13630 D30 0.95281 0.00000 -0.00009 0.00000 -0.00009 0.95272 D31 3.07495 0.00000 -0.00010 0.00000 -0.00010 3.07486 D32 -1.09191 -0.00001 -0.00011 0.00000 -0.00011 -1.09202 D33 3.07682 0.00000 -0.00001 0.00000 0.00000 3.07681 D34 -1.08422 0.00000 -0.00002 0.00000 -0.00002 -1.08424 D35 1.03210 0.00000 -0.00003 0.00000 -0.00003 1.03207 D36 -1.11123 0.00000 0.00001 0.00000 0.00001 -1.11122 D37 1.01091 0.00000 0.00000 0.00000 0.00000 1.01091 D38 3.12723 0.00000 -0.00001 0.00000 -0.00001 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08945 0.00000 0.00001 0.00000 0.00001 1.08946 D41 -3.13053 0.00000 -0.00007 0.00000 -0.00007 -3.13060 D42 3.12829 0.00000 0.00001 0.00000 0.00000 3.12829 D43 -1.02312 0.00000 0.00002 0.00000 0.00002 -1.02310 D44 1.04009 0.00000 -0.00006 0.00000 -0.00006 1.04003 D45 1.02374 0.00000 -0.00001 0.00000 -0.00001 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06447 0.00000 -0.00007 0.00000 -0.00008 -1.06454 D48 -0.02886 0.00000 0.00007 0.00000 0.00007 -0.02879 D49 -3.13847 0.00000 -0.00003 0.00000 -0.00003 -3.13849 D50 2.04338 0.00000 0.00008 0.00000 0.00007 2.04345 D51 -1.06623 0.00000 -0.00002 0.00000 -0.00002 -1.06626 D52 -2.13115 0.00000 0.00011 0.00000 0.00011 -2.13104 D53 1.04243 0.00000 0.00001 0.00000 0.00001 1.04244 D54 1.00717 0.00000 -0.00012 -0.00001 -0.00012 1.00705 D55 3.10359 0.00000 -0.00007 -0.00001 -0.00008 3.10351 D56 -1.08902 0.00000 -0.00014 -0.00001 -0.00014 -1.08917 D57 -1.13146 0.00000 -0.00008 -0.00001 -0.00009 -1.13154 D58 0.96497 0.00000 -0.00004 -0.00001 -0.00005 0.96492 D59 3.05554 0.00000 -0.00010 -0.00001 -0.00011 3.05543 D60 3.08504 0.00000 -0.00002 -0.00001 -0.00003 3.08501 D61 -1.10172 0.00000 0.00002 -0.00001 0.00001 -1.10171 D62 0.98885 0.00000 -0.00004 -0.00001 -0.00005 0.98880 D63 2.36966 0.00000 0.00003 -0.00001 0.00002 2.36968 D64 -0.78733 0.00000 -0.00017 0.00000 -0.00017 -0.78750 D65 -1.76458 0.00000 0.00003 -0.00001 0.00002 -1.76456 D66 1.36161 0.00000 -0.00017 0.00000 -0.00017 1.36144 D67 0.30964 0.00000 0.00002 -0.00001 0.00002 0.30965 D68 -2.84735 0.00000 -0.00017 0.00000 -0.00018 -2.84753 D69 -0.01455 0.00000 -0.00011 0.00000 -0.00011 -0.01466 D70 3.13762 0.00000 0.00001 0.00000 0.00001 3.13763 D71 3.10447 0.00000 -0.00002 0.00000 -0.00002 3.10445 D72 -0.02654 0.00000 0.00010 0.00000 0.00010 -0.02644 D73 2.83188 0.00000 0.00009 0.00001 0.00009 2.83197 D74 -0.30747 0.00000 0.00006 0.00001 0.00007 -0.30740 D75 -0.32078 0.00000 -0.00004 0.00000 -0.00003 -0.32081 D76 2.82305 0.00000 -0.00006 0.00000 -0.00006 2.82300 D77 3.13265 0.00000 -0.00006 0.00000 -0.00006 3.13259 D78 -0.02756 0.00000 0.00003 0.00000 0.00003 -0.02753 D79 -0.01117 0.00000 -0.00003 0.00000 -0.00003 -0.01120 D80 3.11180 0.00000 0.00006 0.00000 0.00006 3.11186 D81 -3.13621 0.00000 -0.00002 0.00000 -0.00002 -3.13624 D82 -0.00115 0.00000 -0.00001 0.00000 -0.00001 -0.00116 D83 0.00758 0.00000 -0.00005 0.00000 -0.00005 0.00753 D84 -3.14055 0.00000 -0.00003 0.00000 -0.00003 -3.14058 D85 0.00717 0.00000 0.00011 0.00000 0.00011 0.00728 D86 3.13912 0.00000 0.00009 0.00000 0.00008 3.13921 D87 -3.11605 0.00000 0.00002 0.00000 0.00002 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 -0.00001 0.01590 D89 3.13800 0.00000 -0.00003 0.00000 -0.00004 3.13797 D90 0.00051 0.00000 -0.00011 0.00000 -0.00011 0.00040 D91 0.00603 0.00000 -0.00001 0.00000 -0.00001 0.00602 D92 -3.13147 0.00000 -0.00008 0.00000 -0.00008 -3.13155 D93 -3.14154 0.00000 -0.00005 0.00000 -0.00004 -3.14158 D94 0.00316 0.00000 0.00002 0.00000 0.00002 0.00318 D95 -0.00404 0.00000 0.00003 0.00000 0.00003 -0.00401 D96 3.14065 0.00000 0.00010 0.00000 0.00010 3.14075 D97 -0.00006 0.00000 0.00005 0.00000 0.00005 -0.00001 D98 -3.13510 0.00000 0.00003 0.00000 0.00003 -3.13507 D99 3.13842 0.00000 -0.00002 0.00000 -0.00002 3.13840 D100 0.00338 0.00000 -0.00003 0.00000 -0.00004 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00001 -3.10965 D102 0.02728 0.00000 -0.00008 0.00000 -0.00007 0.02721 D103 0.00166 0.00000 0.00010 0.00000 0.00010 0.00176 D104 3.13860 0.00000 0.00002 0.00000 0.00002 3.13863 D105 -0.02212 0.00000 -0.00002 0.00000 -0.00002 -0.02214 D106 3.10875 0.00000 -0.00002 0.00000 -0.00003 3.10872 D107 -3.13268 0.00000 -0.00012 0.00000 -0.00012 -3.13280 D108 -0.00181 0.00000 -0.00012 0.00000 -0.00012 -0.00194 D109 3.13904 0.00000 0.00013 0.00000 0.00013 3.13917 D110 -0.00042 0.00000 -0.00001 0.00000 -0.00001 -0.00044 D111 0.00213 0.00001 0.00021 0.00000 0.00021 0.00233 D112 -3.13733 0.00000 0.00007 0.00000 0.00007 -3.13727 D113 -3.14022 -0.00001 -0.00020 0.00000 -0.00020 -3.14042 D114 0.00076 0.00000 -0.00013 0.00000 -0.00013 0.00063 D115 -0.00077 0.00000 -0.00006 0.00000 -0.00006 -0.00083 D116 3.14021 0.00000 0.00001 0.00000 0.00001 3.14022 D117 0.00065 0.00000 0.00004 0.00000 0.00004 0.00069 D118 3.14109 0.00000 0.00007 0.00000 0.00007 3.14116 D119 -3.14033 0.00000 -0.00003 0.00000 -0.00003 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13171 0.00000 0.00005 0.00000 0.00005 3.13176 D122 0.00066 0.00000 0.00005 0.00000 0.00005 0.00071 D123 -0.00875 0.00000 0.00002 0.00000 0.00002 -0.00873 D124 -3.13980 0.00000 0.00002 0.00000 0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.000574 0.000006 NO RMS Displacement 0.000115 0.000004 NO Predicted change in Energy=-2.337789D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927715 6.677283 2 9 0 -2.006958 10.812356 2.835638 3 9 0 2.412119 9.469351 -0.000039 4 8 0 1.072980 8.393425 4.471294 5 7 0 1.117233 11.169755 5.084401 6 7 0 2.151833 10.906613 5.914603 7 7 0 2.699524 12.551009 4.462266 8 7 0 -0.511400 7.358186 6.486240 9 7 0 3.789822 4.281844 11.978537 10 6 0 3.071508 11.759449 5.503005 11 6 0 1.463928 12.145427 4.227274 12 6 0 -0.104884 10.396157 5.145335 13 6 0 -0.064479 9.169028 4.193469 14 6 0 -1.365208 8.319474 4.372191 15 6 0 -1.373803 7.104276 3.433558 16 6 0 -1.499404 7.859330 5.800387 17 6 0 -2.209270 7.235659 8.040560 18 6 0 -0.890958 7.007091 7.765341 19 6 0 2.997863 4.744199 11.268394 20 6 0 0.109675 6.428946 8.681394 21 6 0 -0.108397 6.398413 10.064222 22 6 0 0.832829 5.843561 10.916351 23 6 0 2.017513 5.316128 10.389596 24 6 0 2.251275 5.348883 9.010507 25 6 0 1.300586 5.902563 8.167324 26 6 0 0.062496 9.652369 2.751388 27 6 0 1.188025 9.325413 1.997187 28 6 0 1.313327 9.799617 0.701615 29 6 0 0.353033 10.600209 0.105824 30 6 0 -0.775513 10.932547 0.846860 31 6 0 -0.899206 10.457737 2.141299 32 1 0 4.042624 11.816796 5.974021 33 1 0 0.794371 12.524843 3.468876 34 1 0 0.904580 7.946443 5.320445 35 1 0 -2.219794 8.957083 4.135878 36 1 0 -2.757788 7.022042 8.945777 37 1 0 -1.011570 6.825528 10.485848 38 1 0 0.658244 5.825398 11.985905 39 1 0 3.169985 4.940385 8.605393 40 1 0 1.475398 5.924233 7.098169 41 1 0 1.961315 8.705373 2.430207 42 1 0 0.485550 10.953728 -0.909411 43 1 0 -1.558822 11.555827 0.432526 44 1 0 -0.946232 11.045165 4.900747 45 1 0 -0.210248 10.061467 6.177645 46 1 0 -0.494646 6.482331 3.614675 47 1 0 -2.270426 6.502944 3.599968 48 1 0 -1.365084 7.426691 2.389986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904231 0.000000 3 F 8.727977 5.419683 0.000000 4 O 4.649163 4.244127 4.789961 0.000000 5 N 5.471870 3.865907 5.515400 2.843566 0.000000 6 N 5.993653 5.175369 6.092328 3.092439 1.352359 7 N 7.660608 5.274448 5.430597 4.464440 2.190561 8 N 2.553182 5.243555 7.421306 2.764415 4.375575 9 N 9.348855 12.642897 13.126103 8.980258 10.105205 10 C 7.268993 5.814005 5.996902 4.048291 2.083785 11 C 6.607195 3.969985 5.092212 3.780199 1.344173 12 C 4.096432 3.020895 5.802512 2.419221 1.447666 13 C 4.035577 2.884000 4.879471 1.404479 2.488597 14 C 2.848917 2.997882 5.891249 2.441322 3.846279 15 C 3.717701 3.808969 5.631729 2.953904 5.045658 16 C 1.733256 4.215176 7.178936 2.944301 4.279993 17 C 1.718008 6.318615 9.539279 4.985304 5.939833 18 C 2.539609 6.326727 8.790572 4.077956 5.343037 19 C 8.191605 11.531787 12.233059 7.951264 9.114072 20 C 3.986074 7.607054 9.482225 4.744690 6.035628 21 C 4.704309 8.679853 10.820028 6.054467 7.004748 22 C 6.078623 9.902082 11.610688 6.935290 7.903219 23 C 6.760619 10.171881 11.195959 6.737077 7.951135 24 C 6.292516 9.279606 9.909292 5.591250 7.112167 25 C 4.975495 7.966981 8.981275 4.462828 6.105845 26 C 5.265223 2.373880 3.622785 2.358833 2.976219 27 C 6.429390 3.622419 2.346920 2.646326 3.596874 28 C 7.599755 4.074799 1.344893 4.030585 4.596145 29 C 7.843571 3.614754 2.351571 4.944244 5.068985 30 C 6.923849 2.342251 3.608210 4.795893 4.647097 31 C 5.599978 1.354613 4.065354 3.685075 3.637973 32 H 8.069587 6.888816 6.622570 4.774562 3.125379 33 H 6.765422 3.343807 4.897603 4.260408 2.133172 34 H 4.126956 4.781712 5.735806 0.974274 3.238932 35 H 2.848867 2.275513 6.230798 3.357466 4.114774 36 H 2.453893 7.229386 10.618140 6.047850 6.865096 37 H 4.432345 8.683968 11.343072 6.555800 7.251189 38 H 6.777323 10.756413 12.649795 7.952116 8.740914 39 H 7.114983 9.724754 9.753940 5.780285 7.444208 40 H 4.914960 7.361366 7.989359 3.627578 5.630190 41 H 6.571662 4.511202 2.587079 2.247774 3.718924 42 H 8.877744 4.500886 2.596537 5.987671 6.030876 43 H 7.363205 2.555098 4.506536 5.765311 5.380545 44 H 4.130793 2.333241 6.146497 3.360562 2.075366 45 H 3.541995 3.867947 6.737298 2.709368 2.045896 46 H 4.208326 4.652214 5.517040 2.616014 5.170125 47 H 3.467250 4.384591 6.609526 3.938463 5.954737 48 H 4.613214 3.474670 4.914463 3.348220 5.237586 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473356 6.432100 0.000000 9 N 9.129177 11.227741 7.624285 0.000000 10 C 1.320055 1.359440 5.759783 9.917815 0.000000 11 C 2.203396 1.321520 5.650002 11.283962 2.088249 12 C 2.438260 3.602037 3.345527 9.962239 3.475049 13 C 3.300537 4.376043 2.955619 9.967321 4.273123 14 C 4.630540 5.868223 2.474321 10.036598 5.726834 15 C 5.748344 6.878745 3.182307 10.375250 6.761216 16 C 4.757154 6.436879 1.302954 8.885035 6.016029 17 C 6.083981 8.071765 2.305144 7.760270 7.402060 18 C 5.281106 7.384909 1.379649 6.862047 6.588187 19 C 8.206960 10.361402 6.482041 1.159860 9.080686 20 C 5.645799 7.873247 2.463316 5.387456 6.876691 21 C 6.530838 8.781842 3.726330 4.831209 7.723807 22 C 7.238215 9.493662 4.871029 3.508705 8.325487 23 C 7.162202 9.377734 5.079527 2.595295 8.155126 24 C 6.362616 8.529832 4.247540 3.509260 7.353279 25 C 5.553368 7.738625 2.868480 4.832016 6.673670 26 C 3.993042 4.275877 4.420605 11.308217 4.589699 27 C 4.333044 4.331941 5.187449 11.481911 4.665062 28 C 5.394792 4.861501 6.538509 12.796398 5.475901 29 C 6.088635 5.318855 7.208860 13.881447 6.153333 30 C 5.852524 5.269388 6.681947 13.747304 6.096148 31 C 4.873207 4.766500 5.351273 12.525969 5.363030 32 H 2.099299 2.151369 6.393802 9.638133 1.080838 33 H 3.231555 2.148747 6.124040 12.220233 3.147835 34 H 3.266692 5.016007 1.926168 8.129213 4.389524 35 H 5.106433 6.101026 3.316517 10.930721 6.141675 36 H 6.955738 8.969593 3.347921 7.718647 8.262954 37 H 6.896279 9.101477 4.065804 5.634875 8.114421 38 H 8.056691 10.295912 5.827849 3.491332 9.113989 39 H 6.623660 8.678043 4.887654 3.492274 7.492272 40 H 5.165511 7.236064 2.525479 5.645529 6.256346 41 H 4.125866 4.411703 4.937675 10.680902 4.472359 42 H 7.024662 6.025603 8.283567 14.883933 6.960994 43 H 6.651587 5.946655 7.440748 14.657053 6.869584 44 H 3.262684 3.968799 4.036914 10.875101 4.124943 45 H 2.522477 4.196083 2.737453 9.113448 3.756089 46 H 5.645157 6.910136 3.002213 9.651580 6.643133 47 H 6.656291 7.875470 3.486571 10.576404 7.732312 48 H 6.074660 6.861051 4.184825 11.331524 6.938806 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346061 1.553553 0.000000 14 C 4.760560 2.549271 1.563835 0.000000 15 C 5.839170 3.921328 2.560273 1.535517 0.000000 16 C 5.443037 2.968041 2.521211 1.506481 2.487521 17 C 7.220759 4.774884 4.810214 3.917145 4.683987 18 C 6.668276 4.355240 4.256208 3.668887 4.359694 19 C 10.329981 8.891767 8.888847 8.909354 9.277181 20 C 7.372337 5.318695 5.261164 4.931390 5.495140 21 C 8.340884 6.338566 6.491839 6.137529 6.787135 22 C 9.211707 7.410132 7.553875 7.333999 7.902583 23 C 9.215205 7.603522 7.587590 7.528084 7.942605 24 C 8.348189 6.779824 6.569633 6.589183 6.879314 25 C 7.384039 5.594654 5.322097 5.229814 5.568214 26 C 3.218320 2.512413 1.526217 2.538100 3.003513 27 C 3.605814 3.567765 2.533156 3.629265 3.682333 28 C 4.237426 4.702534 3.806446 4.778965 4.684980 29 C 4.539618 5.064385 4.351027 5.133809 5.126141 30 C 4.232418 4.383416 3.849072 4.427624 4.658821 31 C 3.575470 3.107888 2.562995 3.125093 3.625035 32 H 3.131900 4.461699 5.200897 6.636397 7.615739 33 H 1.080476 2.854904 3.538948 4.812992 5.838217 34 H 4.374856 2.655331 1.924543 2.488027 3.075812 35 H 4.872751 2.750051 2.166477 1.092111 2.154495 36 H 8.144707 5.732881 5.869233 4.953817 5.683902 37 H 8.578996 6.487878 6.781077 6.303470 7.067087 38 H 10.039335 8.262421 8.510244 8.263378 8.882983 39 H 8.601813 7.243081 6.914351 7.064433 7.216392 40 H 6.851673 5.129226 4.619220 4.608381 4.789553 41 H 3.912903 3.807867 2.725420 3.871173 3.833177 42 H 5.363105 6.108964 5.433881 6.185460 6.094001 43 H 4.887204 5.066492 4.698358 5.102198 5.371846 44 H 2.733682 1.090367 2.190347 2.807900 4.226827 45 H 3.309034 1.090314 2.180516 2.761908 4.198673 46 H 6.023450 4.220529 2.781795 2.169517 1.092033 47 H 6.795331 4.715383 3.510904 2.171526 1.092348 48 H 5.800466 4.242379 2.824865 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734891 6.613661 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716934 3.034775 2.503546 3.719583 1.400250 22 C 5.972915 4.411630 3.775461 2.453549 2.420880 23 C 6.316440 5.202717 4.266763 1.435435 2.792161 24 C 5.538484 4.939350 3.764799 2.453791 2.421013 25 C 4.155872 3.756635 2.486852 3.720106 1.399863 26 C 3.866641 6.243136 5.748591 10.258942 6.749641 27 C 4.882213 7.240929 6.555028 10.498491 7.364169 28 C 6.137886 8.534792 7.909064 11.834345 8.745689 29 C 6.585741 8.991420 8.551386 12.879866 9.539343 30 C 5.874190 8.214132 7.955370 12.694187 9.079973 31 C 4.527790 6.848309 6.598248 11.451442 7.747377 32 H 6.812177 8.021445 7.119152 8.896265 7.199090 33 H 5.697750 7.609049 7.193437 11.235046 8.049790 34 H 2.452972 4.195271 3.175508 7.072078 3.772354 35 H 2.120051 4.267312 4.329120 9.790052 5.699089 36 H 3.489708 1.079779 2.208780 6.611402 2.940069 37 H 4.822891 2.753567 2.729226 4.584742 2.161139 38 H 6.859516 5.077127 4.648611 2.675375 3.403673 39 H 6.179926 5.875687 4.633380 2.675759 3.403981 40 H 3.778661 4.023023 2.686510 4.593600 2.150939 41 H 4.904129 7.143522 6.283572 9.740579 6.905653 42 H 7.650930 10.059228 9.629228 13.898521 10.611243 43 H 6.517787 8.773204 8.654896 13.585937 9.854573 44 H 3.356322 5.095687 4.951262 9.788002 6.059514 45 H 2.579468 3.930869 3.509039 8.030008 4.423383 46 H 2.771822 4.805818 4.202435 8.590584 5.102910 47 H 2.697425 4.501052 4.416721 9.468516 5.611706 48 H 3.440356 5.716478 5.412513 10.249741 6.538518 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789243 2.426713 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005934 9.042513 8.998183 7.904892 6.702706 27 C 8.679003 9.581281 9.337824 8.132032 7.056852 28 C 10.062201 10.964583 10.698342 9.472405 8.421638 29 C 10.818396 11.820465 11.681095 10.510620 9.378353 30 C 10.293841 11.396455 11.419675 10.343301 9.121410 31 C 8.937349 10.064398 10.147798 9.122058 7.867762 32 H 7.957361 8.391004 8.115237 7.366348 6.878045 33 H 9.046918 10.005293 10.067672 9.182954 8.135494 34 H 5.091752 5.978413 5.818374 4.709295 3.526895 35 H 6.793383 8.061473 8.385721 7.534691 6.162445 36 H 2.942636 4.261984 5.272405 5.281511 4.281311 37 H 1.084397 2.133401 3.385690 3.873405 3.401983 38 H 2.146846 1.083861 2.157584 3.408490 3.872999 39 H 3.873217 3.408599 2.157025 1.083981 2.147636 40 H 3.395692 3.872714 3.390749 2.142440 1.083569 41 H 8.239172 9.026522 8.651129 7.392595 6.419254 42 H 11.896398 12.887321 12.719945 11.529824 10.419485 43 H 11.021444 12.176229 12.282804 11.252766 9.998135 44 H 6.996838 8.149186 8.469540 7.717630 6.493464 45 H 5.341705 6.429157 6.724707 6.024338 4.851589 46 H 6.461647 7.448804 7.319189 6.159528 4.928042 47 H 6.817028 7.974612 8.117512 7.145038 5.828664 48 H 7.844139 8.946285 8.938132 7.824745 6.542659 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559813 5.492807 6.270274 7.037677 7.091129 33 H 3.049842 3.543612 3.918406 3.899886 3.445999 34 H 3.196771 3.609147 4.993487 5.876985 5.634935 35 H 2.758457 4.040161 4.998697 5.055753 4.099518 36 H 7.296786 8.316121 9.604952 10.031214 9.209448 37 H 8.304609 9.118389 10.487210 11.129028 10.480144 38 H 10.013837 10.597418 11.981600 12.807353 12.337623 39 H 8.131953 8.174657 9.461977 10.592993 10.567298 40 H 5.898287 6.137640 7.480693 8.486303 8.320377 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752664 3.992902 4.928459 4.987721 4.059043 45 H 3.461357 4.469136 5.690057 6.121645 5.430983 46 H 3.332389 3.678419 4.770647 5.476086 5.248248 47 H 4.010173 4.743007 5.666726 5.989921 5.425472 48 H 2.668753 3.205902 3.956673 4.270895 3.875547 31 32 33 34 35 31 C 0.000000 32 H 6.399881 0.000000 33 H 2.983888 4.162719 0.000000 34 H 4.434773 5.025347 4.939858 0.000000 35 H 2.823874 7.125631 4.717944 3.490889 0.000000 36 H 7.845971 8.835531 8.537863 5.235503 5.212385 37 H 9.101488 8.415118 9.218542 5.622230 6.806281 38 H 10.990927 9.137485 10.837014 6.999133 8.928240 39 H 9.422526 7.414219 9.463158 4.995931 8.072183 40 H 7.124743 6.525079 7.563307 2.752357 5.623859 41 H 3.367021 5.154746 4.126614 3.169565 4.522649 42 H 3.386795 7.796107 4.661885 6.930401 6.063037 43 H 2.135603 7.883684 3.961810 6.556505 4.572217 44 H 2.821673 5.161010 2.696183 3.633694 2.562630 45 H 4.113853 4.605384 3.796698 2.539874 3.070302 46 H 4.258915 7.389848 6.180192 2.647849 3.061402 47 H 4.432645 8.586486 6.758212 3.889009 2.512481 48 H 3.076708 7.833367 5.640781 3.742874 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726902 2.457378 0.000000 39 H 6.291871 4.957345 4.303481 0.000000 40 H 4.747494 4.298106 4.956559 2.472106 0.000000 41 H 8.219258 8.790064 10.064970 7.332731 5.455339 42 H 11.095140 12.212098 13.878716 11.571429 9.507731 43 H 9.719474 11.124051 13.085632 11.529156 9.238622 44 H 5.985777 7.000211 8.945377 8.242329 6.075928 45 H 4.836385 5.447387 7.241162 6.598894 4.561301 46 H 5.816678 6.899131 8.475742 6.380782 4.040702 47 H 5.393020 7.007434 8.908429 7.556053 5.157859 48 H 6.714295 8.125845 9.936783 8.085781 5.700237 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475716 5.984672 4.538838 0.000000 45 H 4.538499 7.176812 6.087542 1.771949 0.000000 46 H 3.518044 6.435956 6.082672 4.762075 4.411339 47 H 4.911890 6.909368 6.005888 4.906861 4.853023 48 H 3.563928 5.172123 4.573724 4.424106 4.756265 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729731 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763591461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4339028915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000153 -0.000035 0.000065 Rot= 1.000000 0.000002 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 3627. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3627. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1364 734. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000014 0.000001685 0.000001087 2 9 0.000000213 0.000001956 0.000001494 3 9 -0.000001814 -0.000000485 -0.000000492 4 8 -0.000000585 -0.000000340 -0.000000276 5 7 0.000001527 -0.000000805 0.000000406 6 7 0.000001197 -0.000001075 -0.000000633 7 7 0.000002622 -0.000001179 0.000000133 8 7 -0.000000267 0.000000242 0.000000176 9 7 -0.000000327 -0.000002969 -0.000002206 10 6 0.000002155 -0.000001681 -0.000001064 11 6 0.000001785 -0.000000679 -0.000000009 12 6 0.000001098 0.000000744 0.000000700 13 6 -0.000000045 0.000000246 0.000000173 14 6 -0.000000708 0.000001213 0.000000610 15 6 -0.000001695 0.000001498 0.000000600 16 6 -0.000000274 0.000001198 0.000000699 17 6 0.000000250 0.000001445 0.000001138 18 6 -0.000000158 0.000000414 -0.000000069 19 6 0.000000373 -0.000002865 -0.000001024 20 6 -0.000000150 -0.000000275 0.000000131 21 6 0.000000232 -0.000000310 -0.000000359 22 6 0.000000470 -0.000000996 -0.000000353 23 6 -0.000000230 -0.000001589 -0.000001056 24 6 -0.000000736 -0.000001628 -0.000001940 25 6 -0.000000237 -0.000001184 -0.000000737 26 6 -0.000000423 0.000000474 0.000000575 27 6 -0.000000722 -0.000000057 -0.000000347 28 6 -0.000000894 0.000000065 -0.000000612 29 6 -0.000000854 0.000000659 0.000000429 30 6 -0.000000126 0.000001418 0.000000458 31 6 -0.000000019 0.000001115 0.000000629 32 1 0.000002253 -0.000002414 -0.000001033 33 1 0.000001567 0.000000024 0.000000197 34 1 -0.000000332 -0.000000270 -0.000000384 35 1 -0.000000298 0.000001782 0.000001070 36 1 0.000000420 0.000001520 0.000000984 37 1 0.000001043 0.000000148 0.000000262 38 1 0.000000922 -0.000001131 -0.000000411 39 1 -0.000000956 -0.000002253 -0.000001638 40 1 -0.000001011 -0.000001017 -0.000000743 41 1 -0.000001056 -0.000000578 -0.000000612 42 1 -0.000001018 0.000000802 0.000000377 43 1 -0.000000083 0.000001932 0.000001180 44 1 0.000001516 0.000000809 0.000000850 45 1 0.000001229 0.000000168 0.000000353 46 1 -0.000001984 0.000000739 0.000000079 47 1 -0.000001995 0.000001943 0.000000739 48 1 -0.000001886 0.000001539 0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002969 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 0.000000519 RMS 0.000000107 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 DE= -2.32D-08 DEPred=-2.34D-08 R= 9.93D-01 Trust test= 9.93D-01 RLast= 9.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00075 0.00179 0.00348 0.00525 Eigenvalues --- 0.00623 0.00947 0.01090 0.01154 0.01395 Eigenvalues --- 0.01476 0.01569 0.01637 0.01753 0.01803 Eigenvalues --- 0.01906 0.01932 0.02033 0.02076 0.02159 Eigenvalues --- 0.02203 0.02207 0.02278 0.02311 0.02340 Eigenvalues --- 0.02461 0.02657 0.02753 0.02835 0.03004 Eigenvalues --- 0.03151 0.03507 0.03617 0.04010 0.04180 Eigenvalues --- 0.04754 0.05059 0.05188 0.05258 0.05397 Eigenvalues --- 0.05571 0.05710 0.06292 0.06744 0.06852 Eigenvalues --- 0.07532 0.07923 0.08507 0.09045 0.10362 Eigenvalues --- 0.11601 0.12035 0.12540 0.13158 0.13805 Eigenvalues --- 0.14387 0.14545 0.14619 0.14942 0.15081 Eigenvalues --- 0.15523 0.15572 0.15586 0.15890 0.16014 Eigenvalues --- 0.16682 0.17194 0.17257 0.18530 0.18781 Eigenvalues --- 0.19422 0.20169 0.21041 0.21166 0.21845 Eigenvalues --- 0.22112 0.22292 0.22650 0.23175 0.23589 Eigenvalues --- 0.23991 0.24427 0.24914 0.25603 0.26347 Eigenvalues --- 0.27219 0.27774 0.28105 0.28524 0.28534 Eigenvalues --- 0.29789 0.32156 0.32925 0.33658 0.33778 Eigenvalues --- 0.33855 0.34146 0.34280 0.34623 0.34664 Eigenvalues --- 0.34789 0.35201 0.35366 0.35573 0.35594 Eigenvalues --- 0.35616 0.35802 0.35857 0.36090 0.36299 Eigenvalues --- 0.36541 0.36946 0.37369 0.37762 0.39990 Eigenvalues --- 0.40584 0.40939 0.42129 0.42547 0.43392 Eigenvalues --- 0.43615 0.44697 0.45257 0.46698 0.46958 Eigenvalues --- 0.47704 0.48205 0.48669 0.49248 0.50313 Eigenvalues --- 0.50952 0.52431 0.53744 0.56563 0.58821 Eigenvalues --- 0.62290 0.63346 1.25358 Eigenvalue 1 is 4.37D-09 Eigenvector: D13 D51 D78 D16 D106 1 0.23656 0.20442 -0.19904 0.17729 -0.17677 D49 D101 D15 D66 D7 1 0.17270 0.16989 0.15015 -0.14808 -0.14739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 215 214 213 212 211 RFO step: Lambda=-5.12979314D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.21427 0.00242 0.40704 0.31569 0.06058 Iteration 1 RMS(Cart)= 0.00004012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00001 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54011 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00001 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 -0.00001 2.60715 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64608 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90063 0.00000 0.00000 0.00001 0.00001 1.90064 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00001 0.00001 1.93135 A19 1.91787 0.00000 0.00000 0.00000 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 -0.00001 -0.00001 1.86964 A24 1.91500 0.00000 0.00000 0.00001 0.00001 1.91501 A25 1.90809 0.00000 0.00000 0.00001 0.00001 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08793 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08787 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 A85 3.14189 0.00000 0.00000 0.00001 0.00001 3.14190 D1 0.00025 0.00000 0.00000 0.00001 0.00002 0.00027 D2 3.12761 0.00000 0.00000 0.00001 0.00001 3.12762 D3 0.00807 0.00000 0.00000 -0.00001 -0.00001 0.00806 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26448 0.00000 0.00000 0.00001 0.00001 1.26449 D6 -0.84895 0.00000 0.00000 0.00001 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00002 0.00001 -2.94998 D8 0.00508 0.00000 0.00000 -0.00001 -0.00001 0.00507 D9 3.08667 0.00000 0.00000 0.00002 0.00002 3.08669 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 -0.00002 -0.00002 -3.14016 D12 -3.08132 0.00000 0.00000 -0.00002 -0.00002 -3.08134 D13 0.06781 0.00000 0.00000 -0.00004 -0.00004 0.06777 D14 -1.58259 0.00000 0.00000 -0.00002 -0.00002 -1.58261 D15 2.55897 0.00000 0.00000 -0.00003 -0.00003 2.55894 D16 0.51527 0.00000 0.00000 -0.00003 -0.00003 0.51524 D17 1.48601 0.00000 0.00000 0.00001 0.00001 1.48602 D18 -0.65561 0.00000 0.00000 0.00000 0.00000 -0.65561 D19 -2.69931 0.00000 0.00000 0.00000 -0.00001 -2.69932 D20 -0.00262 0.00000 0.00000 0.00001 0.00001 -0.00261 D21 3.13199 0.00000 0.00000 0.00001 0.00001 3.13201 D22 -0.00085 0.00000 0.00000 -0.00001 -0.00001 -0.00086 D23 -3.13534 0.00000 0.00000 -0.00001 -0.00001 -3.13535 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00002 0.00002 3.13785 D26 -0.00852 0.00000 0.00000 -0.00001 -0.00001 -0.00854 D27 -3.13583 0.00000 0.00000 -0.00001 -0.00001 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00001 0.01516 D29 -3.13630 0.00000 0.00000 0.00002 0.00002 -3.13628 D30 0.95272 0.00000 0.00000 -0.00001 -0.00001 0.95271 D31 3.07486 0.00000 0.00000 -0.00001 -0.00001 3.07484 D32 -1.09202 0.00000 0.00000 -0.00001 -0.00001 -1.09203 D33 3.07681 0.00000 0.00000 -0.00001 -0.00001 3.07681 D34 -1.08424 0.00000 0.00000 -0.00001 -0.00001 -1.08425 D35 1.03207 0.00000 0.00000 0.00000 0.00000 1.03207 D36 -1.11122 0.00000 0.00000 0.00000 0.00000 -1.11122 D37 1.01091 0.00000 0.00000 0.00000 0.00000 1.01091 D38 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D39 -1.04233 0.00000 0.00000 -0.00001 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00001 1.08947 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00001 -1.02309 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 -0.00002 -0.00001 1.02371 D46 -3.12767 0.00000 0.00000 -0.00001 -0.00001 -3.12767 D47 -1.06454 0.00000 0.00000 -0.00001 -0.00001 -1.06455 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 -0.00003 -0.00003 -3.13852 D50 2.04345 0.00000 0.00000 -0.00001 0.00000 2.04344 D51 -1.06626 0.00000 0.00000 -0.00003 -0.00003 -1.06629 D52 -2.13104 0.00000 0.00000 0.00001 0.00001 -2.13103 D53 1.04244 0.00000 0.00000 -0.00002 -0.00002 1.04242 D54 1.00705 0.00000 0.00001 0.00003 0.00003 1.00708 D55 3.10351 0.00000 0.00001 0.00003 0.00003 3.10355 D56 -1.08917 0.00000 0.00001 0.00003 0.00003 -1.08914 D57 -1.13154 0.00000 0.00001 0.00002 0.00003 -1.13151 D58 0.96492 0.00000 0.00001 0.00002 0.00003 0.96495 D59 3.05543 0.00000 0.00001 0.00002 0.00003 3.05545 D60 3.08501 0.00000 0.00001 0.00002 0.00003 3.08504 D61 -1.10171 0.00000 0.00001 0.00002 0.00003 -1.10168 D62 0.98880 0.00000 0.00001 0.00002 0.00003 0.98882 D63 2.36968 0.00000 0.00000 0.00001 0.00001 2.36969 D64 -0.78750 0.00000 0.00000 0.00001 0.00001 -0.78750 D65 -1.76456 0.00000 0.00000 0.00002 0.00002 -1.76454 D66 1.36144 0.00000 0.00000 0.00001 0.00001 1.36146 D67 0.30965 0.00000 0.00000 0.00001 0.00002 0.30967 D68 -2.84753 0.00000 0.00000 0.00001 0.00001 -2.84752 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13763 0.00000 0.00000 -0.00001 -0.00001 3.13763 D71 3.10445 0.00000 0.00000 -0.00001 -0.00001 3.10444 D72 -0.02644 0.00000 0.00000 -0.00002 -0.00002 -0.02646 D73 2.83197 0.00000 0.00000 -0.00001 -0.00001 2.83196 D74 -0.30740 0.00000 0.00000 0.00000 0.00000 -0.30741 D75 -0.32081 0.00000 0.00000 0.00000 0.00000 -0.32081 D76 2.82300 0.00000 0.00000 0.00001 0.00001 2.82301 D77 3.13259 0.00000 0.00000 0.00001 0.00001 3.13261 D78 -0.02753 0.00000 0.00000 0.00003 0.00003 -0.02751 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00001 0.00001 3.11187 D81 -3.13624 0.00000 0.00000 -0.00001 -0.00001 -3.13624 D82 -0.00116 0.00000 0.00000 -0.00001 -0.00001 -0.00116 D83 0.00753 0.00000 0.00000 0.00001 0.00000 0.00754 D84 -3.14058 0.00000 0.00000 0.00001 0.00001 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 -0.00002 -0.00002 -3.11605 D88 0.01590 0.00000 0.00000 -0.00002 -0.00002 0.01588 D89 3.13797 0.00000 0.00000 -0.00001 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 0.00001 0.00001 0.00040 D91 0.00602 0.00000 0.00000 -0.00001 -0.00001 0.00602 D92 -3.13155 0.00000 0.00000 0.00001 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D94 0.00318 0.00000 0.00000 0.00001 0.00001 0.00319 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 -0.00001 -0.00001 3.13840 D100 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00334 D101 -3.10965 0.00000 0.00000 -0.00002 -0.00002 -3.10967 D102 0.02721 0.00000 0.00000 -0.00001 -0.00001 0.02720 D103 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D104 3.13863 0.00000 0.00000 0.00001 0.00001 3.13864 D105 -0.02214 0.00000 0.00000 0.00002 0.00002 -0.02212 D106 3.10872 0.00000 0.00000 0.00002 0.00002 3.10874 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 -0.00001 -0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 -0.00001 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00001 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00001 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.306618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992924 7.927669 6.677262 2 9 0 -2.006977 10.812352 2.835643 3 9 0 2.412091 9.469358 -0.000048 4 8 0 1.072971 8.393425 4.471279 5 7 0 1.117263 11.169722 5.084423 6 7 0 2.151847 10.906559 5.914635 7 7 0 2.699576 12.550964 4.462322 8 7 0 -0.511407 7.358168 6.486227 9 7 0 3.789843 4.281955 11.978563 10 6 0 3.071543 11.759383 5.503054 11 6 0 1.463980 12.145398 4.227313 12 6 0 -0.104874 10.396151 5.145353 13 6 0 -0.064484 9.169036 4.193471 14 6 0 -1.365213 8.319478 4.372181 15 6 0 -1.373816 7.104300 3.433526 16 6 0 -1.499411 7.859314 5.800373 17 6 0 -2.209281 7.235622 8.040541 18 6 0 -0.890968 7.007066 7.765322 19 6 0 2.997886 4.744286 11.268401 20 6 0 0.109669 6.428939 8.681379 21 6 0 -0.108406 6.398419 10.064204 22 6 0 0.832828 5.843597 10.916342 23 6 0 2.017520 5.316179 10.389594 24 6 0 2.251289 5.348922 9.010504 25 6 0 1.300593 5.902576 8.167314 26 6 0 0.062491 9.652385 2.751395 27 6 0 1.188015 9.325428 1.997188 28 6 0 1.313306 9.799622 0.701613 29 6 0 0.353002 10.600206 0.105824 30 6 0 -0.775541 10.932538 0.846863 31 6 0 -0.899222 10.457737 2.141305 32 1 0 4.042658 11.816707 5.974075 33 1 0 0.794444 12.524821 3.468902 34 1 0 0.904572 7.946425 5.320421 35 1 0 -2.219797 8.957093 4.135877 36 1 0 -2.757798 7.021987 8.945756 37 1 0 -1.011596 6.825510 10.485821 38 1 0 0.658241 5.825446 11.985896 39 1 0 3.170008 4.940433 8.605399 40 1 0 1.475408 5.924241 7.098160 41 1 0 1.961309 8.705392 2.430206 42 1 0 0.485512 10.953721 -0.909413 43 1 0 -1.558857 11.555809 0.432529 44 1 0 -0.946215 11.045177 4.900783 45 1 0 -0.210234 10.061442 6.177659 46 1 0 -0.494679 6.482331 3.614650 47 1 0 -2.270457 6.502986 3.599908 48 1 0 -1.365069 7.426733 2.389960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904235 0.000000 3 F 8.727970 5.419680 0.000000 4 O 4.649171 4.244124 4.789952 0.000000 5 N 5.471899 3.865953 5.515402 2.843542 0.000000 6 N 5.993667 5.175411 6.092352 3.092425 1.352357 7 N 7.660637 5.274513 5.430625 4.464421 2.190560 8 N 2.553185 5.243556 7.421302 2.764421 4.375564 9 N 9.348848 12.642871 13.126099 8.980250 10.105107 10 C 7.269013 5.814061 5.996935 4.048274 2.083786 11 C 6.607229 3.970050 5.092218 3.780173 1.344171 12 C 4.096459 3.020923 5.802518 2.419216 1.447668 13 C 4.035588 2.884001 4.879469 1.404477 2.488587 14 C 2.848921 2.997871 5.891234 2.441318 3.846280 15 C 3.717697 3.808938 5.631699 2.953904 5.045651 16 C 1.733259 4.215172 7.178926 2.944302 4.279996 17 C 1.718009 6.318614 9.539273 4.985310 5.939838 18 C 2.539607 6.326721 8.790566 4.077961 5.343025 19 C 8.191598 11.531759 12.233046 7.951250 9.113975 20 C 3.986070 7.607044 9.482219 4.744691 6.035591 21 C 4.704298 8.679831 10.820016 6.054462 7.004699 22 C 6.078612 9.902055 11.610675 6.935281 7.903150 23 C 6.760609 10.171857 11.195948 6.737067 7.951055 24 C 6.292514 9.279591 9.909284 5.591243 7.112091 25 C 4.975494 7.966971 8.981268 4.462826 6.105789 26 C 5.265229 2.373882 3.622784 2.358824 2.976218 27 C 6.429391 3.622420 2.346919 2.646317 3.596866 28 C 7.599750 4.074798 1.344891 4.030575 4.596154 29 C 7.843562 3.614750 2.351568 4.944233 5.069013 30 C 6.923841 2.342248 3.608206 4.795882 4.647136 31 C 5.599977 1.354614 4.065350 3.685066 3.638004 32 H 8.069603 6.888872 6.622609 4.774547 3.125381 33 H 6.765466 3.343878 4.897576 4.260372 2.133170 34 H 4.126965 4.781712 5.735794 0.974274 3.238916 35 H 2.848872 2.275497 6.230785 3.357461 4.114783 36 H 2.453897 7.229389 10.618135 6.047857 6.865107 37 H 4.432329 8.683946 11.343060 6.555798 7.251160 38 H 6.777311 10.756381 12.649781 7.952106 8.740842 39 H 7.114986 9.724746 9.753939 5.780282 7.444130 40 H 4.914964 7.361364 7.989355 3.627578 5.630139 41 H 6.571663 4.511203 2.587080 2.247765 3.718898 42 H 8.877733 4.500881 2.596533 5.987661 6.030907 43 H 7.363195 2.555093 4.506532 5.765301 5.380595 44 H 4.130829 2.333287 6.146509 3.360562 2.075373 45 H 3.542026 3.867973 6.737300 2.709359 2.045898 46 H 4.208304 4.652201 5.517036 2.616032 5.170128 47 H 3.467245 4.384536 6.609485 3.938471 5.954733 48 H 4.613220 3.474636 4.914407 3.348197 5.237563 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473334 6.432086 0.000000 9 N 9.129054 11.227603 7.624277 0.000000 10 C 1.320056 1.359442 5.759762 9.917666 0.000000 11 C 2.203393 1.321518 5.649993 11.283850 2.088249 12 C 2.438258 3.602039 3.345528 9.962177 3.475050 13 C 3.300533 4.376043 2.955624 9.967300 4.273123 14 C 4.630536 5.868229 2.474327 10.036595 5.726834 15 C 5.748337 6.878742 3.182323 10.375291 6.761211 16 C 4.757147 6.436882 1.302956 8.885029 6.016025 17 C 6.083970 8.071765 2.305144 7.760261 7.402051 18 C 5.281081 7.384891 1.379646 6.862042 6.588161 19 C 8.206838 10.361270 6.482029 1.159861 9.080542 20 C 5.645746 7.873198 2.463310 5.387453 6.876633 21 C 6.530773 8.781780 3.726318 4.831205 7.723736 22 C 7.238126 9.493571 4.871017 3.508701 8.325386 23 C 7.162098 9.377626 5.079515 2.595298 8.155006 24 C 6.362517 8.529732 4.247533 3.509265 7.353165 25 C 5.553292 7.738552 2.868475 4.832018 6.673585 26 C 3.993050 4.275891 4.420606 11.308196 4.589712 27 C 4.333052 4.331949 5.187448 11.481898 4.665074 28 C 5.394818 4.861539 6.538504 12.796386 5.475938 29 C 6.088677 5.318923 7.208852 13.881430 6.153393 30 C 5.852571 5.269467 6.681939 13.747281 6.096215 31 C 4.873241 4.766557 5.351269 12.525943 5.363079 32 H 2.099302 2.151372 6.393777 9.637960 1.080838 33 H 3.231551 2.148743 6.124034 12.220130 3.147833 34 H 3.266678 5.015990 1.926173 8.129206 4.389507 35 H 5.106434 6.101042 3.316520 10.930710 6.141684 36 H 6.955731 8.969598 3.347921 7.718633 8.262949 37 H 6.896236 9.101437 4.065793 5.634870 8.114376 38 H 8.056598 10.295815 5.827836 3.491324 9.113884 39 H 6.623558 8.677936 4.887652 3.492281 7.492151 40 H 5.165442 7.235999 2.525478 5.645533 6.256268 41 H 4.125856 4.411684 4.937675 10.680892 4.472346 42 H 7.024709 6.025679 8.283558 14.883918 6.961062 43 H 6.651642 5.946748 7.440739 14.657027 6.869663 44 H 3.262682 3.968807 4.036921 10.875035 4.124948 45 H 2.522466 4.196081 2.737446 9.113374 3.756083 46 H 5.645160 6.910146 3.002220 9.651623 6.643139 47 H 6.656289 7.875469 3.486607 10.576487 7.732311 48 H 6.074638 6.861033 4.184834 11.331551 6.938785 11 12 13 14 15 11 C 0.000000 12 C 2.522690 0.000000 13 C 3.346055 1.553552 0.000000 14 C 4.760566 2.549279 1.563835 0.000000 15 C 5.839166 3.921333 2.560274 1.535515 0.000000 16 C 5.443044 2.968051 2.521214 1.506483 2.487526 17 C 7.220766 4.774892 4.810218 3.917150 4.683998 18 C 6.668264 4.355236 4.256208 3.668888 4.359708 19 C 10.329872 8.891705 8.888822 8.909348 9.277214 20 C 7.372298 5.318673 5.261157 4.931389 5.495161 21 C 8.340831 6.338530 6.491822 6.137520 6.787151 22 C 9.211632 7.410084 7.553854 7.333990 7.902606 23 C 9.215116 7.603469 7.587569 7.528078 7.942633 24 C 8.348106 6.779780 6.569619 6.589183 6.879348 25 C 7.383979 5.594623 5.322089 5.229816 5.568245 26 C 3.218325 2.512416 1.526214 2.538095 3.003502 27 C 3.605807 3.567766 2.533154 3.629256 3.682317 28 C 4.237444 4.702543 3.806444 4.778950 4.684948 29 C 4.539665 5.064399 4.351023 5.133789 5.126096 30 C 4.232484 4.383437 3.849068 4.427603 4.658773 31 C 3.575521 3.107907 2.562991 3.125077 3.624999 32 H 3.131900 4.461702 5.200898 6.636396 7.615732 33 H 1.080475 2.854907 3.538934 4.812997 5.838206 34 H 4.374838 2.655332 1.924543 2.488022 3.075809 35 H 4.872768 2.750060 2.166474 1.092111 2.154489 36 H 8.144719 5.732892 5.869239 4.953823 5.683912 37 H 8.578964 6.487852 6.781062 6.303458 7.067092 38 H 10.039254 8.262368 8.510219 8.263366 8.883004 39 H 8.601727 7.243040 6.914343 7.064440 7.216435 40 H 6.851620 5.129203 4.619219 4.608389 4.789589 41 H 3.912873 3.807861 2.725419 3.871169 3.833172 42 H 5.363156 6.108980 5.433877 6.185439 6.093954 43 H 4.887284 5.066516 4.698353 5.102175 5.371793 44 H 2.733695 1.090368 2.190353 2.807920 4.226843 45 H 3.309036 1.090315 2.180512 2.761913 4.198675 46 H 6.023457 4.220544 2.781813 2.169514 1.092032 47 H 6.795327 4.715388 3.510904 2.171523 1.092348 48 H 5.800447 4.242373 2.824852 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226556 1.365991 0.000000 19 C 7.734882 6.613654 5.702186 0.000000 20 C 3.596569 2.537507 1.474675 4.227592 0.000000 21 C 4.716923 3.034764 2.503540 3.719583 1.400248 22 C 5.972905 4.411620 3.775455 2.453550 2.420877 23 C 6.316430 5.202707 4.266756 1.435437 2.792155 24 C 5.538480 4.939347 3.764798 2.453791 2.421012 25 C 4.155870 3.756634 2.486853 3.720104 1.399864 26 C 3.866640 6.243137 5.748587 10.258916 6.749632 27 C 4.882209 7.240927 6.555024 10.498470 7.364162 28 C 6.137876 8.534787 7.909057 11.834325 8.745680 29 C 6.585728 8.991410 8.551375 12.879842 9.539330 30 C 5.874177 8.214123 7.955358 12.694159 9.079958 31 C 4.527782 6.848304 6.598240 11.451413 7.747363 32 H 6.812170 8.021432 7.119121 8.896099 7.199024 33 H 5.697761 7.609065 7.193431 11.234948 8.049758 34 H 2.452973 4.195280 3.175515 7.072066 3.772356 35 H 2.120052 4.267315 4.329118 9.790039 5.699084 36 H 3.489712 1.079780 2.208778 6.611391 2.940062 37 H 4.822877 2.753550 2.729218 4.584742 2.161137 38 H 6.859503 5.077116 4.648605 2.675377 3.403670 39 H 6.179928 5.875688 4.633382 2.675757 3.403983 40 H 3.778665 4.023026 2.686513 4.593598 2.150941 41 H 4.904127 7.143522 6.283570 9.740562 6.905648 42 H 7.650915 10.059218 9.629217 13.898499 10.611230 43 H 6.517773 8.773193 8.654882 13.585907 9.854557 44 H 3.356339 5.095697 4.951260 9.787937 6.059492 45 H 2.579474 3.930875 3.509029 8.029934 4.423350 46 H 2.771814 4.805811 4.202436 8.590618 5.102923 47 H 2.697440 4.501080 4.416758 9.468592 5.611758 48 H 3.440362 5.716492 5.412523 10.249761 6.538531 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407631 1.399689 0.000000 24 C 2.789245 2.426717 1.399146 0.000000 25 C 2.414400 2.789164 2.407566 1.386119 0.000000 26 C 8.005915 9.042491 8.998161 7.904877 6.702697 27 C 8.678988 9.581263 9.337807 8.132020 7.056844 28 C 10.062185 10.964565 10.698325 9.472393 8.421629 29 C 10.818375 11.820442 11.681074 10.510604 9.378341 30 C 10.293817 11.396428 11.419650 10.343283 9.121396 31 C 8.937325 10.064370 10.147772 9.122040 7.867749 32 H 7.957282 8.390891 8.115101 7.366217 6.877948 33 H 9.046875 10.005228 10.067592 9.182879 8.135441 34 H 5.091750 5.978408 5.818364 4.709287 3.526890 35 H 6.793368 8.061456 8.385708 7.534687 6.162444 36 H 2.942624 4.261972 5.272391 5.281505 4.281307 37 H 1.084398 2.133401 3.385688 3.873408 3.401984 38 H 2.146846 1.083862 2.157585 3.408494 3.873000 39 H 3.873220 3.408603 2.157027 1.083982 2.147638 40 H 3.395693 3.872716 3.390747 2.142439 1.083569 41 H 8.239161 9.026508 8.651115 7.392584 6.419247 42 H 11.896377 12.887299 12.719925 11.529810 10.419473 43 H 11.021417 12.176200 12.282777 11.252747 9.998120 44 H 6.996799 8.149133 8.469486 7.717588 6.493437 45 H 5.341661 6.429099 6.724642 6.024280 4.851546 46 H 6.461656 7.448823 7.319216 6.159562 4.928070 47 H 6.817075 7.974670 8.117579 7.145110 5.828729 48 H 7.844147 8.946298 8.938148 7.824765 6.542678 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405790 1.385306 0.000000 29 C 2.825209 2.428902 1.384948 0.000000 30 C 2.443017 2.785966 2.380730 1.390393 0.000000 31 C 1.394881 2.378960 2.720497 2.394064 1.384309 32 H 5.559828 5.492822 6.270315 7.037742 7.091199 33 H 3.049829 3.543579 3.918394 3.899911 3.446056 34 H 3.196763 3.609136 4.993475 5.876972 5.634924 35 H 2.758453 4.040154 4.998684 5.055734 4.099497 36 H 7.296789 8.316121 9.604949 10.031207 9.209442 37 H 8.304591 9.118375 10.487194 11.129007 10.480120 38 H 10.013810 10.597397 11.981579 12.807327 12.337592 39 H 8.131944 8.174652 9.461972 10.592985 10.567287 40 H 5.898284 6.137636 7.480687 8.486295 8.320368 41 H 2.146036 1.081634 2.145992 3.402899 3.867493 42 H 3.908189 3.404876 2.147695 1.083161 2.162223 43 H 3.410122 3.868859 3.377265 2.162203 1.083385 44 H 2.752676 3.992911 4.928476 4.987745 4.059075 45 H 3.461356 4.469133 5.690062 6.121656 5.431000 46 H 3.332401 3.678429 4.770641 5.476068 5.248226 47 H 4.010154 4.742986 5.666681 5.989855 5.425400 48 H 2.668725 3.205862 3.956617 4.270829 3.875483 31 32 33 34 35 31 C 0.000000 32 H 6.399930 0.000000 33 H 2.983932 4.162717 0.000000 34 H 4.434765 5.025330 4.939834 0.000000 35 H 2.823858 7.125638 4.717964 3.490885 0.000000 36 H 7.845969 8.835521 8.537888 5.235512 5.212390 37 H 9.101464 8.415069 9.218518 5.622233 6.806261 38 H 10.990896 9.137367 10.836944 6.999128 8.928220 39 H 9.422515 7.414077 9.463078 4.995925 8.072186 40 H 7.124736 6.524990 7.563258 2.752351 5.623865 41 H 3.367019 5.154736 4.126561 3.169553 4.522645 42 H 3.386793 7.796181 4.661913 6.930388 6.063017 43 H 2.135602 7.883766 3.961890 6.556495 4.572194 44 H 2.821705 5.161014 2.696205 3.633700 2.562653 45 H 4.113867 4.605377 3.796706 2.539871 3.070310 46 H 4.258903 7.389851 6.180191 2.647854 3.061398 47 H 4.432591 8.586485 6.758200 3.889021 2.512463 48 H 3.076659 7.833344 5.640755 3.742853 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336584 0.000000 38 H 4.726890 2.457378 0.000000 39 H 6.291867 4.957349 4.303484 0.000000 40 H 4.747493 4.298107 4.956560 2.472108 0.000000 41 H 8.219259 8.790054 10.064953 7.332727 5.455336 42 H 11.095132 12.212077 13.878690 11.571422 9.507723 43 H 9.719467 11.124024 13.085598 11.529145 9.238612 44 H 5.985791 7.000180 8.945317 8.242291 6.075912 45 H 4.836396 5.447357 7.241100 6.598840 4.561265 46 H 5.816668 6.899128 8.475759 6.380828 4.040736 47 H 5.393047 7.007464 8.908486 7.556134 5.157927 48 H 6.714311 8.125846 9.936795 8.085808 5.700258 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950471 2.518484 0.000000 44 H 4.475717 5.984696 4.538873 0.000000 45 H 4.538488 7.176825 6.087564 1.771952 0.000000 46 H 3.518066 6.435935 6.082643 4.762100 4.411344 47 H 4.911887 6.909297 6.005804 4.906872 4.853032 48 H 3.563900 5.172056 4.573660 4.424117 4.756258 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319088 0.0729737 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4777528319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4352965851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000049 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3003 2532. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2932 913. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001436 0.000002644 0.000001066 2 9 0.000001318 0.000001576 0.000001875 3 9 -0.000000125 -0.000001041 -0.000001209 4 8 0.000000807 -0.000001991 0.000001008 5 7 -0.000000718 -0.000000667 0.000002694 6 7 0.000004099 -0.000000760 -0.000000736 7 7 0.000005223 -0.000003112 0.000001287 8 7 -0.000002223 0.000002917 -0.000002953 9 7 -0.000000583 -0.000002211 -0.000003428 10 6 -0.000000038 -0.000000845 -0.000001348 11 6 0.000001022 -0.000000110 -0.000002016 12 6 0.000001419 -0.000000077 0.000000119 13 6 -0.000000362 -0.000001414 0.000000117 14 6 -0.000001848 0.000002953 0.000002370 15 6 -0.000002079 0.000000686 0.000000530 16 6 0.000000015 -0.000000301 0.000000459 17 6 -0.000001645 0.000000683 0.000000159 18 6 0.000001624 -0.000000262 0.000001166 19 6 -0.000000949 -0.000003597 0.000000146 20 6 0.000001130 0.000000090 -0.000001481 21 6 -0.000001017 -0.000001123 0.000001089 22 6 0.000000560 -0.000001441 0.000000289 23 6 0.000003324 -0.000001823 -0.000001624 24 6 -0.000001191 -0.000002123 0.000000153 25 6 -0.000001263 -0.000000783 -0.000000975 26 6 -0.000001567 -0.000000023 -0.000000283 27 6 -0.000000010 -0.000000251 -0.000000145 28 6 -0.000002313 0.000000931 -0.000000289 29 6 -0.000000008 0.000000501 -0.000000707 30 6 -0.000000368 0.000002261 0.000000084 31 6 -0.000001757 0.000002841 0.000001332 32 1 0.000001703 -0.000002345 -0.000000827 33 1 0.000000480 0.000000771 0.000000100 34 1 -0.000000187 0.000000148 -0.000000252 35 1 -0.000000401 0.000001790 0.000001555 36 1 0.000000319 0.000001944 0.000000611 37 1 0.000001789 0.000000623 0.000000217 38 1 0.000001034 -0.000001388 -0.000000650 39 1 -0.000001315 -0.000001812 -0.000001498 40 1 -0.000001306 -0.000000987 -0.000000813 41 1 -0.000001009 -0.000000494 -0.000000590 42 1 -0.000001077 0.000000634 0.000000402 43 1 -0.000000332 0.000001976 0.000001132 44 1 0.000002255 0.000000570 0.000000508 45 1 0.000001242 0.000000833 0.000000034 46 1 -0.000001312 0.000000274 -0.000000036 47 1 -0.000001797 0.000001935 0.000000713 48 1 -0.000001999 0.000001398 0.000000647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005223 RMS 0.000001489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002363 RMS 0.000000687 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 DE= 1.92D-10 DEPred=-1.31D-11 R=-1.47D+01 Trust test=-1.47D+01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00203 0.00327 0.00472 0.00560 Eigenvalues --- 0.00751 0.00805 0.00910 0.01081 0.01292 Eigenvalues --- 0.01545 0.01554 0.01616 0.01662 0.01862 Eigenvalues --- 0.01926 0.01958 0.02007 0.02091 0.02124 Eigenvalues --- 0.02164 0.02209 0.02249 0.02271 0.02302 Eigenvalues --- 0.02377 0.02493 0.02677 0.02707 0.02823 Eigenvalues --- 0.02887 0.03092 0.03550 0.04052 0.04340 Eigenvalues --- 0.04481 0.04765 0.05146 0.05430 0.05519 Eigenvalues --- 0.05545 0.05658 0.05754 0.06314 0.06907 Eigenvalues --- 0.07230 0.07460 0.07914 0.08467 0.10453 Eigenvalues --- 0.11277 0.12342 0.12684 0.13361 0.13736 Eigenvalues --- 0.14048 0.14286 0.14626 0.14953 0.15317 Eigenvalues --- 0.15432 0.15531 0.15799 0.15945 0.16007 Eigenvalues --- 0.16046 0.17181 0.17941 0.18663 0.18855 Eigenvalues --- 0.19958 0.20345 0.20855 0.21162 0.21480 Eigenvalues --- 0.21993 0.22299 0.22494 0.22691 0.23289 Eigenvalues --- 0.23825 0.24539 0.24961 0.25911 0.26481 Eigenvalues --- 0.26912 0.27509 0.27599 0.28517 0.29002 Eigenvalues --- 0.29998 0.31655 0.32537 0.32786 0.33328 Eigenvalues --- 0.33947 0.34004 0.34369 0.34523 0.34739 Eigenvalues --- 0.35002 0.35108 0.35363 0.35515 0.35578 Eigenvalues --- 0.35592 0.35652 0.35684 0.35834 0.36070 Eigenvalues --- 0.36432 0.36495 0.37170 0.37995 0.39704 Eigenvalues --- 0.40525 0.40852 0.42001 0.42067 0.42615 Eigenvalues --- 0.44431 0.44965 0.45158 0.45354 0.47106 Eigenvalues --- 0.47616 0.47827 0.48437 0.49239 0.49451 Eigenvalues --- 0.50528 0.50851 0.52065 0.54332 0.58399 Eigenvalues --- 0.59819 0.64149 1.25308 Eigenvalue 1 is 7.84D-08 Eigenvector: D64 D38 A85 D37 D66 1 -0.21609 -0.21287 -0.20586 -0.20124 -0.20077 D63 D36 D68 D65 D67 1 -0.19985 -0.19629 -0.19086 -0.18454 -0.17462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 216 215 214 213 212 RFO step: Lambda=-2.30071603D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00154 -0.08523 0.00209 0.41551 0.66608 Iteration 1 RMS(Cart)= 0.00005617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 -0.00001 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 -0.00001 0.00000 2.55558 R8 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R9 2.73570 0.00000 0.00000 0.00000 -0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 -0.00001 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00001 2.49732 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60715 0.00000 0.00001 0.00000 0.00000 2.60715 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 -0.00001 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 -0.00001 2.71258 R33 2.64608 0.00000 0.00000 0.00000 0.00001 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 -0.00001 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90064 0.00000 -0.00001 0.00000 -0.00001 1.90063 A17 1.86029 0.00000 0.00000 0.00001 0.00001 1.86030 A18 1.93135 0.00000 -0.00001 -0.00001 -0.00001 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00001 1.91788 A20 1.89709 0.00000 0.00000 0.00000 -0.00001 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00001 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00001 0.00000 0.00001 1.86964 A24 1.91501 0.00000 -0.00001 0.00000 -0.00001 1.91500 A25 1.90810 0.00000 -0.00001 0.00000 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00001 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88994 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 -0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 -0.00001 2.10973 A44 2.24729 0.00000 0.00000 0.00001 0.00001 2.24730 A45 1.99295 0.00000 -0.00001 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11336 0.00000 0.00000 0.00000 0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08793 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08787 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00001 -0.00001 0.00000 3.14149 A85 3.14190 0.00000 -0.00001 -0.00003 -0.00004 3.14186 D1 0.00027 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12762 0.00000 -0.00001 0.00000 -0.00001 3.12761 D3 0.00806 0.00000 0.00001 0.00000 0.00001 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 -0.00001 -3.11310 D5 1.26449 0.00000 -0.00002 0.00002 0.00000 1.26450 D6 -0.84895 0.00000 -0.00001 0.00002 0.00001 -0.84894 D7 -2.94998 0.00000 -0.00002 0.00002 0.00000 -2.94998 D8 0.00507 0.00000 0.00001 0.00000 0.00001 0.00508 D9 3.08669 0.00000 -0.00002 0.00000 -0.00001 3.08668 D10 -0.00608 0.00000 0.00000 0.00000 -0.00001 -0.00609 D11 -3.14016 0.00000 0.00002 0.00000 0.00002 -3.14014 D12 -3.08134 0.00000 0.00002 -0.00001 0.00002 -3.08133 D13 0.06777 0.00000 0.00004 0.00000 0.00004 0.06780 D14 -1.58261 0.00000 0.00002 -0.00002 -0.00001 -1.58262 D15 2.55894 0.00000 0.00003 -0.00002 0.00001 2.55895 D16 0.51524 0.00000 0.00003 -0.00002 0.00002 0.51526 D17 1.48602 0.00000 -0.00001 -0.00002 -0.00003 1.48599 D18 -0.65561 0.00000 0.00000 -0.00001 -0.00001 -0.65563 D19 -2.69932 0.00000 0.00000 -0.00001 -0.00001 -2.69932 D20 -0.00261 0.00000 -0.00001 0.00000 0.00000 -0.00261 D21 3.13201 0.00000 -0.00001 0.00000 -0.00001 3.13200 D22 -0.00086 0.00000 0.00001 -0.00001 0.00000 -0.00086 D23 -3.13535 0.00000 0.00001 0.00000 0.00001 -3.13534 D24 0.00412 0.00000 0.00000 0.00001 0.00000 0.00412 D25 3.13785 0.00000 -0.00002 0.00000 -0.00002 3.13783 D26 -0.00854 0.00000 0.00001 0.00000 0.00001 -0.00852 D27 -3.13584 0.00000 0.00001 0.00000 0.00001 -3.13583 D28 0.01516 0.00000 0.00000 -0.00001 -0.00001 0.01515 D29 -3.13628 0.00000 -0.00001 0.00000 -0.00001 -3.13629 D30 0.95271 0.00000 0.00001 -0.00001 0.00000 0.95271 D31 3.07484 0.00000 0.00001 -0.00001 0.00000 3.07484 D32 -1.09203 0.00000 0.00001 -0.00001 -0.00001 -1.09204 D33 3.07681 0.00000 0.00000 -0.00002 -0.00002 3.07679 D34 -1.08425 0.00000 0.00000 -0.00002 -0.00002 -1.08426 D35 1.03207 0.00000 0.00000 -0.00002 -0.00002 1.03205 D36 -1.11122 0.00000 0.00000 -0.00003 -0.00003 -1.11125 D37 1.01091 0.00000 0.00000 -0.00003 -0.00003 1.01088 D38 3.12722 0.00000 -0.00001 -0.00003 -0.00003 3.12719 D39 -1.04233 0.00000 0.00001 0.00000 0.00001 -1.04233 D40 1.08947 0.00000 0.00000 0.00000 0.00000 1.08947 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00001 0.00000 0.00000 3.12830 D43 -1.02309 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02371 0.00000 0.00002 0.00000 0.00002 1.02373 D46 -3.12767 0.00000 0.00001 0.00001 0.00001 -3.12766 D47 -1.06455 0.00000 0.00001 0.00000 0.00001 -1.06454 D48 -0.02879 0.00000 0.00000 -0.00001 -0.00001 -0.02880 D49 -3.13852 0.00000 0.00003 -0.00001 0.00002 -3.13850 D50 2.04344 0.00000 0.00001 -0.00001 0.00000 2.04344 D51 -1.06629 0.00000 0.00003 0.00000 0.00003 -1.06626 D52 -2.13103 0.00000 0.00000 -0.00001 -0.00002 -2.13105 D53 1.04242 0.00000 0.00002 -0.00001 0.00001 1.04244 D54 1.00708 0.00000 -0.00003 0.00002 -0.00001 1.00707 D55 3.10355 0.00000 -0.00002 0.00002 -0.00001 3.10354 D56 -1.08914 0.00000 -0.00002 0.00001 -0.00001 -1.08914 D57 -1.13151 0.00000 -0.00002 0.00001 -0.00001 -1.13152 D58 0.96495 0.00000 -0.00002 0.00001 0.00000 0.96495 D59 3.05545 0.00000 -0.00002 0.00001 -0.00001 3.05545 D60 3.08504 0.00000 -0.00002 0.00002 -0.00001 3.08504 D61 -1.10168 0.00000 -0.00002 0.00002 0.00000 -1.10168 D62 0.98882 0.00000 -0.00002 0.00001 0.00000 0.98882 D63 2.36969 0.00000 -0.00001 -0.00003 -0.00004 2.36966 D64 -0.78750 0.00000 0.00000 -0.00003 -0.00004 -0.78753 D65 -1.76454 0.00000 -0.00002 -0.00003 -0.00004 -1.76458 D66 1.36146 0.00000 -0.00001 -0.00003 -0.00004 1.36141 D67 0.30967 0.00000 -0.00001 -0.00003 -0.00004 0.30963 D68 -2.84752 0.00000 -0.00001 -0.00003 -0.00004 -2.84756 D69 -0.01465 0.00000 -0.00001 0.00000 0.00000 -0.01465 D70 3.13763 0.00000 0.00001 0.00000 0.00000 3.13763 D71 3.10444 0.00000 0.00001 0.00001 0.00002 3.10446 D72 -0.02646 0.00000 0.00002 0.00000 0.00002 -0.02644 D73 2.83196 0.00000 0.00001 0.00000 0.00001 2.83197 D74 -0.30741 0.00000 0.00000 0.00001 0.00000 -0.30740 D75 -0.32081 0.00000 0.00000 0.00001 0.00001 -0.32080 D76 2.82301 0.00000 -0.00002 0.00002 0.00000 2.82301 D77 3.13261 0.00000 -0.00001 0.00000 -0.00002 3.13259 D78 -0.02751 0.00000 -0.00003 -0.00001 -0.00004 -0.02754 D79 -0.01120 0.00000 0.00000 -0.00001 -0.00001 -0.01121 D80 3.11187 0.00000 -0.00001 -0.00001 -0.00003 3.11184 D81 -3.13624 0.00000 0.00001 0.00000 0.00001 -3.13623 D82 -0.00116 0.00000 0.00001 0.00000 0.00001 -0.00116 D83 0.00754 0.00000 -0.00001 0.00001 0.00000 0.00754 D84 -3.14057 0.00000 -0.00001 0.00000 0.00000 -3.14057 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11605 0.00000 0.00002 0.00001 0.00003 -3.11602 D88 0.01588 0.00000 0.00002 0.00000 0.00002 0.01590 D89 3.13796 0.00000 0.00001 0.00000 0.00001 3.13797 D90 0.00040 0.00000 -0.00001 0.00001 0.00000 0.00040 D91 0.00602 0.00000 0.00001 0.00000 0.00001 0.00603 D92 -3.13155 0.00000 -0.00001 0.00001 0.00000 -3.13154 D93 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D94 0.00319 0.00000 -0.00001 0.00000 -0.00002 0.00318 D95 -0.00401 0.00000 0.00000 -0.00001 0.00000 -0.00402 D96 3.14075 0.00000 0.00000 -0.00001 -0.00001 3.14074 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00001 -3.13507 D99 3.13840 0.00000 0.00001 0.00000 0.00001 3.13841 D100 0.00334 0.00000 0.00001 0.00001 0.00001 0.00335 D101 -3.10967 0.00000 0.00002 0.00002 0.00003 -3.10964 D102 0.02720 0.00000 0.00001 0.00001 0.00002 0.02722 D103 0.00177 0.00000 -0.00001 0.00001 0.00000 0.00177 D104 3.13864 0.00000 -0.00001 0.00000 -0.00001 3.13863 D105 -0.02212 0.00000 -0.00002 0.00000 -0.00002 -0.02214 D106 3.10874 0.00000 -0.00002 -0.00002 -0.00003 3.10871 D107 -3.13281 0.00000 0.00001 0.00001 0.00001 -3.13279 D108 -0.00194 0.00000 0.00001 -0.00001 0.00000 -0.00195 D109 3.13917 0.00000 0.00000 -0.00001 -0.00001 3.13916 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00001 0.00000 0.00001 0.00234 D112 -3.13727 0.00000 0.00001 0.00001 0.00001 -3.13726 D113 -3.14043 0.00000 0.00001 0.00000 0.00000 -3.14043 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 -0.00001 -0.00001 -0.00084 D116 3.14022 0.00000 0.00000 -0.00001 0.00000 3.14021 D117 0.00069 0.00000 -0.00001 0.00001 0.00001 0.00070 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00001 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 -0.00002 -0.00002 3.13174 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 -0.00001 -0.00001 -0.00001 -0.00874 D124 -3.13978 0.00000 -0.00001 0.00001 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.717071D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992884 7.927748 6.677296 2 9 0 -2.006974 10.812333 2.835638 3 9 0 2.412109 9.469394 -0.000059 4 8 0 1.072995 8.393433 4.471280 5 7 0 1.117233 11.169765 5.084391 6 7 0 2.151812 10.906649 5.914621 7 7 0 2.699531 12.551013 4.462260 8 7 0 -0.511387 7.358172 6.486245 9 7 0 3.789795 4.281815 11.978561 10 6 0 3.071498 11.759476 5.503024 11 6 0 1.463942 12.145415 4.227247 12 6 0 -0.104883 10.396167 5.145318 13 6 0 -0.064471 9.169028 4.193458 14 6 0 -1.365192 8.319464 4.372192 15 6 0 -1.373779 7.104261 3.433570 16 6 0 -1.499384 7.859331 5.800394 17 6 0 -2.209255 7.235687 8.040575 18 6 0 -0.890947 7.007091 7.765346 19 6 0 2.997838 4.744154 11.268405 20 6 0 0.109677 6.428938 8.681403 21 6 0 -0.108393 6.398417 10.064232 22 6 0 0.832825 5.843552 10.916362 23 6 0 2.017500 5.316097 10.389606 24 6 0 2.251263 5.348847 9.010517 25 6 0 1.300581 5.902538 8.167334 26 6 0 0.062492 9.652366 2.751375 27 6 0 1.188020 9.325424 1.997165 28 6 0 1.313314 9.799640 0.701598 29 6 0 0.353013 10.600231 0.105817 30 6 0 -0.775538 10.932545 0.846853 31 6 0 -0.899223 10.457721 2.141289 32 1 0 4.042602 11.816837 5.974060 33 1 0 0.794401 12.524810 3.468825 34 1 0 0.904595 7.946443 5.320428 35 1 0 -2.219783 8.957065 4.135878 36 1 0 -2.757776 7.022092 8.945797 37 1 0 -1.011553 6.825556 10.485859 38 1 0 0.658243 5.825399 11.985916 39 1 0 3.169968 4.940339 8.605404 40 1 0 1.475391 5.924201 7.098179 41 1 0 1.961321 8.705394 2.430179 42 1 0 0.485528 10.953766 -0.909412 43 1 0 -1.558855 11.555819 0.432525 44 1 0 -0.946226 11.045172 4.900712 45 1 0 -0.210269 10.061484 6.177628 46 1 0 -0.494629 6.482310 3.614704 47 1 0 -2.270408 6.502938 3.599971 48 1 0 -1.365042 7.426672 2.389997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904201 0.000000 3 F 8.727983 5.419682 0.000000 4 O 4.649166 4.244127 4.789967 0.000000 5 N 5.471845 3.865918 5.515396 2.843568 0.000000 6 N 5.993615 5.175378 6.092364 3.092464 1.352356 7 N 7.660584 5.274476 5.430588 4.464434 2.190561 8 N 2.553183 5.243562 7.421336 2.764438 4.375596 9 N 9.348849 12.642913 13.126170 8.980294 10.105247 10 C 7.268960 5.814026 5.996932 4.048303 2.083786 11 C 6.607174 3.970005 5.092174 3.780180 1.344171 12 C 4.096413 3.020888 5.802504 2.419228 1.447665 13 C 4.035571 2.883999 4.879472 1.404479 2.488601 14 C 2.848916 2.997880 5.891258 2.441320 3.846281 15 C 3.717713 3.808971 5.631750 2.953897 5.045659 16 C 1.733257 4.215169 7.178950 2.944307 4.279990 17 C 1.718008 6.318598 9.539300 4.985319 5.939824 18 C 2.539606 6.326722 8.790599 4.077976 5.343048 19 C 8.191599 11.531804 12.233121 7.951300 9.114119 20 C 3.986071 7.607059 9.482265 4.744720 6.035653 21 C 4.704304 8.679853 10.820064 6.054493 7.004766 22 C 6.078618 9.902088 11.610733 6.935320 7.903247 23 C 6.760615 10.171895 11.196014 6.737112 7.951177 24 C 6.292513 9.279623 9.909352 5.591287 7.112213 25 C 4.975493 7.966994 8.981329 4.462866 6.105885 26 C 5.265214 2.373881 3.622785 2.358835 2.976230 27 C 6.429392 3.622420 2.346918 2.646334 3.596882 28 C 7.599756 4.074799 1.344892 4.030592 4.596146 29 C 7.843566 3.614754 2.351570 4.944249 5.068984 30 C 6.923835 2.342254 3.608207 4.795898 4.647105 31 C 5.599959 1.354616 4.065351 3.685076 3.637987 32 H 8.069549 6.888839 6.622621 4.774580 3.125380 33 H 6.765412 3.343831 4.897521 4.260377 2.133172 34 H 4.126958 4.781710 5.735814 0.974275 3.238940 35 H 2.848856 2.275507 6.230801 3.357464 4.114777 36 H 2.453892 7.229362 10.618161 6.047866 6.865081 37 H 4.432342 8.683959 11.343096 6.555818 7.251189 38 H 6.777319 10.756416 12.649836 7.952143 8.740937 39 H 7.114981 9.724775 9.754009 5.780323 7.444259 40 H 4.914959 7.361383 7.989419 3.627620 5.630236 41 H 6.571673 4.511203 2.587076 2.247784 3.718931 42 H 8.877740 4.500885 2.596536 5.987676 6.030869 43 H 7.363186 2.555099 4.506535 5.765315 5.380552 44 H 4.130786 2.333223 6.146466 3.360563 2.075362 45 H 3.541955 3.867923 6.737303 2.709388 2.045902 46 H 4.208329 4.652229 5.517092 2.616019 5.170136 47 H 3.467273 4.384574 6.609541 3.938464 5.954737 48 H 4.613228 3.474676 4.914463 3.348192 5.237575 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473373 6.432115 0.000000 9 N 9.129227 11.227782 7.624282 0.000000 10 C 1.320056 1.359441 5.759797 9.917860 0.000000 11 C 2.203392 1.321522 5.650016 11.284000 2.088251 12 C 2.438256 3.602037 3.345555 9.962280 3.475048 13 C 3.300551 4.376046 2.955639 9.967349 4.273135 14 C 4.630543 5.868227 2.474325 10.036600 5.726838 15 C 5.748353 6.878747 3.182297 10.375238 6.761224 16 C 4.757144 6.436875 1.302954 8.885032 6.016021 17 C 6.083958 8.071753 2.305146 7.760264 7.402039 18 C 5.281110 7.384916 1.379646 6.862045 6.588189 19 C 8.207015 10.361449 6.482037 1.159860 9.080736 20 C 5.645821 7.873266 2.463314 5.387454 6.876708 21 C 6.530846 8.781854 3.726329 4.831204 7.723812 22 C 7.238238 9.493685 4.871028 3.508698 8.325505 23 C 7.162248 9.377772 5.079524 2.595294 8.155166 24 C 6.362674 8.529876 4.247537 3.509263 7.353329 25 C 5.553417 7.738660 2.868477 4.832016 6.673711 26 C 3.993071 4.275893 4.420624 11.308253 4.589728 27 C 4.333085 4.331948 5.187476 11.481964 4.665098 28 C 5.394827 4.861505 6.538535 12.796455 5.475935 29 C 6.088659 5.318862 7.208883 13.881495 6.153361 30 C 5.852549 5.269413 6.681965 13.747342 6.096182 31 C 4.873232 4.766530 5.351286 12.525998 5.363064 32 H 2.099301 2.151370 6.393813 9.638179 1.080837 33 H 3.231552 2.148749 6.124055 12.220269 3.147836 34 H 3.266716 5.016005 1.926187 8.129244 4.389536 35 H 5.106432 6.101036 3.316519 10.930722 6.141681 36 H 6.955707 8.969574 3.347926 7.718644 8.262924 37 H 6.896261 9.101469 4.065804 5.634866 8.114401 38 H 8.056704 10.295928 5.827848 3.491321 9.113998 39 H 6.623731 8.678093 4.887651 3.492282 7.492335 40 H 5.165573 7.236105 2.525476 5.645532 6.256397 41 H 4.125912 4.411700 4.937708 10.680963 4.472392 42 H 7.024681 6.025601 8.283590 14.883983 6.961016 43 H 6.651605 5.946682 7.440763 14.657085 6.869615 44 H 3.262674 3.968796 4.036950 10.875148 4.124938 45 H 2.522479 4.196090 2.737482 9.113501 3.756096 46 H 5.645179 6.910149 3.002193 9.651558 6.643154 47 H 6.656298 7.875471 3.486568 10.576400 7.732319 48 H 6.074658 6.861042 4.184813 11.331506 6.938805 11 12 13 14 15 11 C 0.000000 12 C 2.522684 0.000000 13 C 3.346052 1.553557 0.000000 14 C 4.760557 2.549273 1.563835 0.000000 15 C 5.839162 3.921329 2.560269 1.535515 0.000000 16 C 5.443032 2.968045 2.521214 1.506482 2.487521 17 C 7.220752 4.774885 4.810220 3.917147 4.683993 18 C 6.668285 4.355259 4.256221 3.668886 4.359685 19 C 10.330024 8.891812 8.888876 8.909356 9.277164 20 C 7.372357 5.318726 5.261186 4.931392 5.495130 21 C 8.340900 6.338591 6.491857 6.137531 6.787127 22 C 9.211734 7.410165 7.553897 7.334001 7.902573 23 C 9.215241 7.603563 7.587617 7.528086 7.942590 24 C 8.348226 6.779869 6.569662 6.589185 6.879298 25 C 7.384070 5.594695 5.322125 5.229816 5.568201 26 C 3.218316 2.512412 1.526217 2.538101 3.003515 27 C 3.605793 3.567766 2.533159 3.629270 3.682342 28 C 4.237399 4.702528 3.806448 4.778972 4.684998 29 C 4.539597 5.064373 4.351028 5.133817 5.126164 30 C 4.232422 4.383410 3.849075 4.427629 4.658836 31 C 3.575483 3.107886 2.562994 3.125092 3.625037 32 H 3.131902 4.461699 5.200912 6.636402 7.615750 33 H 1.080477 2.854902 3.538930 4.812987 5.838202 34 H 4.374846 2.655345 1.924543 2.488017 3.075792 35 H 4.872756 2.750051 2.166475 1.092111 2.154494 36 H 8.144694 5.732876 5.869238 4.953819 5.683911 37 H 8.578997 6.487888 6.781087 6.303471 7.067084 38 H 10.039357 8.262449 8.510263 8.263380 8.882974 39 H 8.601854 7.243128 6.914381 7.064435 7.216374 40 H 6.851706 5.129270 4.619251 4.608384 4.789538 41 H 3.912875 3.807872 2.725425 3.871181 3.833185 42 H 5.363077 6.108948 5.433881 6.185471 6.094030 43 H 4.887212 5.066482 4.698359 5.102203 5.371861 44 H 2.733678 1.090366 2.190346 2.807908 4.226830 45 H 3.309038 1.090314 2.180520 2.761898 4.198664 46 H 6.023451 4.220539 2.781806 2.169517 1.092033 47 H 6.795321 4.715382 3.510900 2.171523 1.092348 48 H 5.800446 4.242368 2.824847 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226555 1.365995 0.000000 19 C 7.734887 6.613656 5.702189 0.000000 20 C 3.596570 2.537509 1.474676 4.227594 0.000000 21 C 4.716932 3.034771 2.503548 3.719582 1.400250 22 C 5.972913 4.411626 3.775462 2.453547 2.420880 23 C 6.316437 5.202714 4.266763 1.435434 2.792160 24 C 5.538481 4.939350 3.764798 2.453790 2.421013 25 C 4.155869 3.756635 2.486851 3.720104 1.399863 26 C 3.866645 6.243141 5.748603 10.258976 6.749663 27 C 4.882224 7.240945 6.555051 10.498541 7.364204 28 C 6.137897 8.534807 7.909086 11.834398 8.745723 29 C 6.585750 8.991426 8.551402 12.879911 9.539370 30 C 5.874195 8.214130 7.955379 12.694223 9.079993 31 C 4.527789 6.848304 6.598253 11.451471 7.747391 32 H 6.812167 8.021418 7.119149 8.896317 7.199102 33 H 5.697750 7.609052 7.193450 11.235087 8.049813 34 H 2.452972 4.195287 3.175528 7.072110 3.772383 35 H 2.120049 4.267307 4.329116 9.790052 5.699089 36 H 3.489711 1.079780 2.208786 6.611400 2.940071 37 H 4.822889 2.753564 2.729229 4.584739 2.161139 38 H 6.859513 5.077123 4.648613 2.675373 3.403673 39 H 6.179923 5.875687 4.633378 2.675760 3.403981 40 H 3.778659 4.023024 2.686507 4.593597 2.150938 41 H 4.904146 7.143548 6.283604 9.740638 6.905697 42 H 7.650940 10.059236 9.629245 13.898568 10.611271 43 H 6.517789 8.773197 8.654900 13.585968 9.854588 44 H 3.356336 5.095700 4.951291 9.788053 6.059553 45 H 2.579457 3.930858 3.509058 8.030065 4.423420 46 H 2.771815 4.805814 4.202415 8.590555 5.102889 47 H 2.697433 4.501069 4.416722 9.468507 5.611705 48 H 3.440355 5.716485 5.412503 10.249719 6.538506 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789245 2.426715 1.399144 0.000000 25 C 2.414400 2.789163 2.407567 1.386119 0.000000 26 C 8.005952 9.042538 8.998214 7.904926 6.702737 27 C 8.679034 9.581319 9.337869 8.132082 7.056898 28 C 10.062231 10.964620 10.698389 9.472457 8.421685 29 C 10.818418 11.820494 11.681134 10.510664 9.378393 30 C 10.293857 11.396477 11.419706 10.343337 9.121441 31 C 8.937359 10.064415 10.147823 9.122086 7.867786 32 H 7.957358 8.391016 8.115276 7.366401 6.878086 33 H 9.046940 10.005323 10.067707 9.182987 8.135521 34 H 5.091778 5.978442 5.818405 4.709328 3.526928 35 H 6.793381 8.061472 8.385722 7.534693 6.162446 36 H 2.942635 4.261983 5.272406 5.281515 4.281316 37 H 1.084396 2.133400 3.385689 3.873406 3.401983 38 H 2.146847 1.083861 2.157585 3.408492 3.872999 39 H 3.873218 3.408601 2.157024 1.083981 2.147636 40 H 3.395692 3.872714 3.390747 2.142439 1.083568 41 H 8.239213 9.026569 8.651183 7.392653 6.419309 42 H 11.896420 12.887351 12.719986 11.529871 10.419526 43 H 11.021453 12.176246 12.282830 11.252797 9.998162 44 H 6.996874 8.149228 8.469589 7.717678 6.493508 45 H 5.341735 6.429198 6.724761 6.024396 4.851642 46 H 6.461627 7.448781 7.319162 6.159501 4.928017 47 H 6.817031 7.974611 8.117505 7.145029 5.828658 48 H 7.844129 8.946272 8.938112 7.824723 6.542641 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385306 0.000000 29 C 2.825213 2.428902 1.384947 0.000000 30 C 2.443022 2.785968 2.380729 1.390393 0.000000 31 C 1.394882 2.378960 2.720496 2.394065 1.384312 32 H 5.559849 5.492856 6.270323 7.037718 7.091171 33 H 3.049814 3.543556 3.918337 3.899827 3.445977 34 H 3.196772 3.609155 4.993494 5.876990 5.634939 35 H 2.758454 4.040162 4.998699 5.055756 4.099519 36 H 7.296788 8.316137 9.604965 10.031218 9.209441 37 H 8.304618 9.118410 10.487228 11.129038 10.480148 38 H 10.013858 10.597452 11.981634 12.807379 12.337642 39 H 8.131990 8.174712 9.462036 10.593045 10.567340 40 H 5.898322 6.137691 7.480745 8.486349 8.320413 41 H 2.146037 1.081634 2.145992 3.402899 3.867495 42 H 3.908191 3.404876 2.147694 1.083161 2.162221 43 H 3.410127 3.868861 3.377265 2.162204 1.083386 44 H 2.752648 3.992884 4.928430 4.987686 4.059014 45 H 3.461356 4.469146 5.690059 6.121636 5.430971 46 H 3.332413 3.678456 4.770694 5.476135 5.248286 47 H 4.010166 4.743010 5.666734 5.989930 5.425469 48 H 2.668737 3.205886 3.956673 4.270910 3.875559 31 32 33 34 35 31 C 0.000000 32 H 6.399919 0.000000 33 H 2.983885 4.162721 0.000000 34 H 4.434773 5.025363 4.939841 0.000000 35 H 2.823869 7.125635 4.717952 3.490882 0.000000 36 H 7.845961 8.835494 8.537862 5.235521 5.212377 37 H 9.101489 8.415088 9.218554 5.622249 6.806277 38 H 10.990942 9.137485 10.837043 6.999160 8.928240 39 H 9.422558 7.414289 9.463190 4.995962 8.072185 40 H 7.124771 6.525134 7.563333 2.752393 5.623861 41 H 3.367019 5.154795 4.126552 3.169577 4.522652 42 H 3.386793 7.796144 4.661817 6.930405 6.063041 43 H 2.135605 7.883722 3.961802 6.556507 4.572217 44 H 2.821652 5.161003 2.696184 3.633707 2.562637 45 H 4.113842 4.605390 3.796703 2.539904 3.070282 46 H 4.258937 7.389872 6.180185 2.647831 3.061404 47 H 4.432631 8.586497 6.758195 3.889001 2.512469 48 H 3.076703 7.833369 5.640751 3.742839 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726900 2.457378 0.000000 39 H 6.291877 4.957346 4.303482 0.000000 40 H 4.747501 4.298106 4.956558 2.472105 0.000000 41 H 8.219286 8.790094 10.065014 7.332794 5.455400 42 H 11.095144 12.212107 13.878741 11.571484 9.507779 43 H 9.719459 11.124049 13.085645 11.529193 9.238654 44 H 5.985783 7.000236 8.945417 8.242377 6.075972 45 H 4.836368 5.447398 7.241197 6.598956 4.561356 46 H 5.816678 6.899116 8.475720 6.380754 4.040676 47 H 5.393042 7.007443 8.908431 7.556042 5.157850 48 H 6.714306 8.125840 9.936771 8.085756 5.700215 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950473 2.518484 0.000000 44 H 4.475704 5.984631 4.538807 0.000000 45 H 4.538519 7.176798 6.087523 1.771946 0.000000 46 H 3.518080 6.436012 6.082708 4.762086 4.411341 47 H 4.911899 6.909384 6.005883 4.906860 4.853014 48 H 3.563907 5.172147 4.573742 4.424097 4.756247 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774640 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319108 0.0729726 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4740637786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4316075837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000071 0.000022 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2928 901. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 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 0.000000142 0.000002076 0.000000637 2 9 0.000001231 0.000001046 0.000000225 3 9 -0.000001477 -0.000000550 -0.000000829 4 8 -0.000001327 -0.000000517 0.000001856 5 7 0.000000498 -0.000001809 0.000000717 6 7 0.000004360 -0.000002295 0.000000883 7 7 0.000001212 -0.000003519 -0.000000024 8 7 0.000000356 0.000000686 -0.000001509 9 7 -0.000000090 -0.000004300 -0.000002173 10 6 -0.000000192 -0.000000739 -0.000001751 11 6 0.000003857 0.000002775 -0.000001124 12 6 0.000000109 -0.000001296 -0.000001056 13 6 0.000000036 0.000001151 0.000001134 14 6 -0.000000616 0.000002105 0.000002125 15 6 -0.000001845 0.000001059 0.000000198 16 6 -0.000001682 0.000001526 -0.000000246 17 6 0.000001233 0.000001230 -0.000000145 18 6 -0.000001299 0.000000659 0.000003689 19 6 0.000001106 -0.000000852 -0.000000152 20 6 0.000000272 -0.000000224 -0.000000359 21 6 0.000001382 -0.000000448 -0.000000291 22 6 0.000000777 -0.000000881 -0.000001152 23 6 -0.000001284 -0.000002021 -0.000001406 24 6 -0.000000821 -0.000001673 -0.000001062 25 6 -0.000000762 -0.000001249 -0.000001090 26 6 -0.000000640 0.000000422 -0.000000357 27 6 -0.000000827 -0.000000162 0.000000864 28 6 -0.000000308 0.000000072 -0.000000411 29 6 -0.000000841 0.000000216 -0.000000786 30 6 -0.000000890 0.000001267 0.000002906 31 6 -0.000001154 0.000003224 0.000001215 32 1 0.000002319 -0.000002482 -0.000000849 33 1 0.000001771 -0.000000209 0.000000594 34 1 0.000000374 0.000000444 -0.000001670 35 1 -0.000000322 0.000001675 0.000000738 36 1 0.000001177 0.000001280 0.000000488 37 1 0.000000250 -0.000000006 0.000000349 38 1 0.000000817 -0.000001370 -0.000000390 39 1 -0.000000817 -0.000002538 -0.000001749 40 1 -0.000001032 -0.000000810 -0.000000973 41 1 -0.000000944 -0.000000818 -0.000000468 42 1 -0.000000915 0.000000729 -0.000000211 43 1 -0.000000017 0.000001897 0.000001260 44 1 0.000000671 0.000001104 0.000000773 45 1 0.000002364 0.000000366 0.000000781 46 1 -0.000002295 0.000001058 -0.000000081 47 1 -0.000002004 0.000001641 0.000000617 48 1 -0.000001911 0.000001060 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004360 RMS 0.000001402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002075 RMS 0.000000554 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 DE= -2.82D-11 DEPred=-3.72D-10 R= 7.59D-02 Trust test= 7.59D-02 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00326 0.00400 0.00444 0.00512 Eigenvalues --- 0.00775 0.00832 0.00919 0.01119 0.01301 Eigenvalues --- 0.01592 0.01626 0.01665 0.01760 0.01853 Eigenvalues --- 0.01921 0.01960 0.01994 0.02060 0.02156 Eigenvalues --- 0.02185 0.02204 0.02265 0.02302 0.02356 Eigenvalues --- 0.02393 0.02512 0.02604 0.02716 0.02854 Eigenvalues --- 0.02900 0.03229 0.03667 0.04172 0.04564 Eigenvalues --- 0.04619 0.05007 0.05069 0.05371 0.05549 Eigenvalues --- 0.05606 0.05673 0.05800 0.06417 0.06882 Eigenvalues --- 0.06950 0.07367 0.07875 0.08493 0.10493 Eigenvalues --- 0.11587 0.12130 0.12708 0.13536 0.14091 Eigenvalues --- 0.14224 0.14405 0.14642 0.15007 0.15310 Eigenvalues --- 0.15530 0.15699 0.15822 0.15979 0.16019 Eigenvalues --- 0.16937 0.17485 0.18019 0.18293 0.19245 Eigenvalues --- 0.20187 0.21020 0.21136 0.21272 0.21694 Eigenvalues --- 0.22083 0.22442 0.22617 0.22802 0.23279 Eigenvalues --- 0.23914 0.24505 0.25170 0.25912 0.26705 Eigenvalues --- 0.27134 0.27698 0.28467 0.28920 0.29103 Eigenvalues --- 0.30393 0.31352 0.32695 0.33330 0.33898 Eigenvalues --- 0.33936 0.34048 0.34429 0.34627 0.34760 Eigenvalues --- 0.35080 0.35278 0.35338 0.35442 0.35534 Eigenvalues --- 0.35632 0.35659 0.35717 0.35853 0.35982 Eigenvalues --- 0.36463 0.36857 0.37660 0.38334 0.38990 Eigenvalues --- 0.41103 0.41644 0.42026 0.42441 0.43022 Eigenvalues --- 0.44472 0.44585 0.45041 0.45445 0.46627 Eigenvalues --- 0.47720 0.47749 0.48479 0.49167 0.49822 Eigenvalues --- 0.50312 0.50967 0.52377 0.54412 0.58650 Eigenvalues --- 0.59909 0.64343 1.25606 Eigenvalue 1 is 7.83D-07 Eigenvector: D58 D61 D55 D57 D60 1 -0.28344 -0.27939 -0.27709 -0.26780 -0.26374 D54 D59 D62 D56 A84 1 -0.26144 -0.25859 -0.25453 -0.25223 0.17751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 217 216 215 214 213 RFO step: Lambda=-1.58622973D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03844 0.00880 0.54651 0.00267 0.40358 Iteration 1 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00001 0.00000 0.00000 2.55559 R8 2.54011 0.00000 0.00000 0.00000 0.00001 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49732 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86030 0.00000 -0.00001 0.00000 -0.00001 1.86029 A18 1.93134 0.00000 0.00001 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00001 1.89709 A21 1.91354 0.00000 0.00000 0.00000 -0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24730 0.00000 -0.00001 0.00000 -0.00001 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00001 0.00001 0.00002 3.14151 A85 3.14186 0.00000 0.00003 0.00000 0.00003 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00001 0.00000 0.00000 -3.11310 D5 1.26450 0.00000 -0.00002 0.00000 -0.00002 1.26448 D6 -0.84894 0.00000 -0.00002 -0.00001 -0.00002 -0.84896 D7 -2.94998 0.00000 -0.00001 0.00000 -0.00002 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 0.00000 0.00000 -0.00001 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08133 0.00000 0.00001 0.00001 0.00001 -3.08132 D13 0.06780 0.00000 0.00000 0.00000 0.00001 0.06781 D14 -1.58262 0.00000 0.00003 -0.00001 0.00002 -1.58260 D15 2.55895 0.00000 0.00002 -0.00001 0.00001 2.55897 D16 0.51526 0.00000 0.00002 -0.00001 0.00001 0.51526 D17 1.48599 0.00000 0.00002 -0.00001 0.00001 1.48600 D18 -0.65563 0.00000 0.00001 -0.00001 0.00000 -0.65562 D19 -2.69932 0.00000 0.00001 -0.00001 0.00000 -2.69932 D20 -0.00261 0.00000 -0.00001 0.00000 -0.00001 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00001 0.00000 0.00001 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 -0.00001 0.00000 -0.00001 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 -0.00001 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00001 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95271 0.00000 0.00001 -0.00001 0.00001 0.95272 D31 3.07484 0.00000 0.00001 -0.00001 0.00001 3.07485 D32 -1.09204 0.00000 0.00002 -0.00001 0.00001 -1.09203 D33 3.07679 0.00000 0.00002 -0.00001 0.00001 3.07680 D34 -1.08426 0.00000 0.00002 -0.00001 0.00001 -1.08425 D35 1.03205 0.00000 0.00002 -0.00001 0.00001 1.03206 D36 -1.11125 0.00000 0.00003 -0.00001 0.00002 -1.11123 D37 1.01088 0.00000 0.00003 0.00000 0.00002 1.01090 D38 3.12719 0.00000 0.00003 0.00000 0.00002 3.12721 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08947 0.00000 -0.00001 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12766 0.00000 -0.00001 0.00000 -0.00001 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02880 0.00000 0.00001 0.00000 0.00001 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00001 -3.13849 D50 2.04344 0.00000 0.00001 0.00000 0.00001 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13105 0.00000 0.00001 0.00000 0.00001 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00001 1.04244 D54 1.00707 0.00000 -0.00002 0.00000 -0.00002 1.00705 D55 3.10354 0.00000 -0.00002 0.00000 -0.00002 3.10352 D56 -1.08914 0.00000 -0.00002 0.00000 -0.00002 -1.08916 D57 -1.13152 0.00000 -0.00002 0.00000 -0.00001 -1.13153 D58 0.96495 0.00000 -0.00002 0.00000 -0.00002 0.96493 D59 3.05545 0.00000 -0.00002 0.00000 -0.00001 3.05544 D60 3.08504 0.00000 -0.00002 0.00000 -0.00002 3.08502 D61 -1.10168 0.00000 -0.00002 0.00000 -0.00002 -1.10170 D62 0.98882 0.00000 -0.00002 0.00000 -0.00002 0.98880 D63 2.36966 0.00000 0.00003 0.00000 0.00003 2.36968 D64 -0.78753 0.00000 0.00003 0.00000 0.00003 -0.78750 D65 -1.76458 0.00000 0.00002 0.00000 0.00002 -1.76456 D66 1.36141 0.00000 0.00003 0.00000 0.00003 1.36144 D67 0.30963 0.00000 0.00002 0.00000 0.00002 0.30965 D68 -2.84756 0.00000 0.00003 0.00000 0.00003 -2.84753 D69 -0.01465 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00001 3.13764 D71 3.10446 0.00000 -0.00001 0.00000 -0.00001 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 0.00000 0.00000 -0.00001 2.83196 D74 -0.30740 0.00000 -0.00001 0.00000 -0.00001 -0.30741 D75 -0.32080 0.00000 -0.00001 0.00000 -0.00002 -0.32082 D76 2.82301 0.00000 -0.00001 -0.00001 -0.00002 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00001 0.00000 0.00001 -0.02753 D79 -0.01121 0.00000 0.00001 0.00000 0.00001 -0.01120 D80 3.11184 0.00000 0.00001 0.00000 0.00002 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00754 0.00000 0.00000 0.00000 -0.00001 0.00753 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11602 0.00000 -0.00001 0.00000 -0.00001 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 -0.00001 0.00000 -0.00001 0.00602 D92 -3.13154 0.00000 -0.00001 0.00000 -0.00001 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00001 0.00000 0.00000 0.00318 D95 -0.00402 0.00000 0.00001 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00001 0.00000 0.00001 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 -0.00001 0.00000 0.00000 0.00335 D101 -3.10964 0.00000 -0.00001 0.00000 -0.00001 -3.10966 D102 0.02722 0.00000 -0.00001 0.00000 -0.00001 0.02721 D103 0.00177 0.00000 -0.00001 0.00000 -0.00001 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10871 0.00000 0.00002 0.00000 0.00001 3.10872 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 3.13916 0.00000 0.00001 0.00000 0.00001 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13726 0.00000 -0.00001 0.00000 -0.00001 -3.13727 D113 -3.14043 0.00000 0.00001 0.00000 0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14021 0.00000 0.00001 0.00000 0.00001 3.14022 D117 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 -0.00001 0.00000 -0.00001 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13174 0.00000 0.00002 0.00000 0.00002 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 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 0.000120 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.517531D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927701 6.677274 2 9 0 -2.006961 10.812362 2.835648 3 9 0 2.412104 9.469359 -0.000048 4 8 0 1.072981 8.393428 4.471288 5 7 0 1.117236 11.169748 5.084408 6 7 0 2.151827 10.906605 5.914618 7 7 0 2.699541 12.550985 4.462273 8 7 0 -0.511400 7.358182 6.486235 9 7 0 3.789823 4.281858 11.978541 10 6 0 3.071512 11.759431 5.503020 11 6 0 1.463944 12.145411 4.227274 12 6 0 -0.104885 10.396156 5.145336 13 6 0 -0.064480 9.169028 4.193467 14 6 0 -1.365208 8.319470 4.372187 15 6 0 -1.373794 7.104272 3.433553 16 6 0 -1.499404 7.859323 5.800382 17 6 0 -2.209272 7.235652 8.040554 18 6 0 -0.890958 7.007088 7.765336 19 6 0 2.997862 4.744213 11.268400 20 6 0 0.109675 6.428948 8.681393 21 6 0 -0.108396 6.398425 10.064221 22 6 0 0.832830 5.843578 10.916352 23 6 0 2.017513 5.316140 10.389600 24 6 0 2.251274 5.348886 9.010510 25 6 0 1.300585 5.902560 8.167324 26 6 0 0.062492 9.652373 2.751387 27 6 0 1.188018 9.325417 1.997181 28 6 0 1.313316 9.799624 0.701610 29 6 0 0.353020 10.600219 0.105825 30 6 0 -0.775522 10.932557 0.846866 31 6 0 -0.899212 10.457743 2.141303 32 1 0 4.042625 11.816773 5.974043 33 1 0 0.794395 12.524825 3.468868 34 1 0 0.904587 7.946447 5.320441 35 1 0 -2.219795 8.957076 4.135872 36 1 0 -2.757790 7.022035 8.945772 37 1 0 -1.011568 6.825544 10.485844 38 1 0 0.658246 5.825419 11.985907 39 1 0 3.169984 4.940385 8.605398 40 1 0 1.475394 5.924222 7.098168 41 1 0 1.961310 8.705376 2.430197 42 1 0 0.485534 10.953742 -0.909409 43 1 0 -1.558832 11.555839 0.432536 44 1 0 -0.946230 11.045167 4.900746 45 1 0 -0.210253 10.061462 6.177645 46 1 0 -0.494638 6.482328 3.614679 47 1 0 -2.270416 6.502939 3.599955 48 1 0 -1.365065 7.426687 2.389981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904228 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649167 4.244125 4.789962 0.000000 5 N 5.471873 3.865908 5.515406 2.843558 0.000000 6 N 5.993650 5.175369 6.092347 3.092437 1.352358 7 N 7.660613 5.274455 5.430594 4.464421 2.190561 8 N 2.553183 5.243553 7.421309 2.764419 4.375570 9 N 9.348855 12.642890 13.126115 8.980261 10.105189 10 C 7.268993 5.814009 5.996916 4.048279 2.083785 11 C 6.607203 3.969990 5.092202 3.780181 1.344174 12 C 4.096437 3.020889 5.802514 2.419220 1.447666 13 C 4.035578 2.883998 4.879472 1.404478 2.488596 14 C 2.848917 2.997884 5.891245 2.441323 3.846280 15 C 3.717701 3.808978 5.631721 2.953900 5.045656 16 C 1.733256 4.215174 7.178935 2.944304 4.279993 17 C 1.718009 6.318609 9.539280 4.985308 5.939829 18 C 2.539608 6.326721 8.790575 4.077959 5.343029 19 C 8.191605 11.531781 12.233072 7.951268 9.114056 20 C 3.986074 7.607048 9.482231 4.744694 6.035616 21 C 4.704308 8.679841 10.820031 6.054468 7.004730 22 C 6.078622 9.902071 11.610694 6.935291 7.903199 23 C 6.760618 10.171874 11.195969 6.737080 7.951119 24 C 6.292515 9.279604 9.909305 5.591256 7.112156 25 C 4.975494 7.966980 8.981286 4.462836 6.105838 26 C 5.265222 2.373880 3.622785 2.358832 2.976222 27 C 6.429389 3.622419 2.346920 2.646327 3.596879 28 C 7.599753 4.074800 1.344892 4.030586 4.596151 29 C 7.843568 3.614754 2.351570 4.944244 5.068991 30 C 6.923845 2.342252 3.608209 4.795892 4.647102 31 C 5.599975 1.354613 4.065354 3.685074 3.637977 32 H 8.069584 6.888820 6.622591 4.774552 3.125379 33 H 6.765434 3.343814 4.897575 4.260387 2.133173 34 H 4.126964 4.781712 5.735807 0.974274 3.238919 35 H 2.848868 2.275514 6.230792 3.357467 4.114780 36 H 2.453893 7.229379 10.618140 6.047853 6.865091 37 H 4.432344 8.683952 11.343070 6.555798 7.251168 38 H 6.777323 10.756400 12.649800 7.952117 8.740893 39 H 7.114983 9.724755 9.753958 5.780293 7.444200 40 H 4.914959 7.361370 7.989374 3.627591 5.630191 41 H 6.571662 4.511202 2.587079 2.247775 3.718928 42 H 8.877740 4.500886 2.596537 5.987671 6.030883 43 H 7.363201 2.555099 4.506536 5.765311 5.380550 44 H 4.130805 2.333233 6.146492 3.360560 2.075366 45 H 3.541998 3.867939 6.737303 2.709369 2.045897 46 H 4.208320 4.652225 5.517042 2.616011 5.170120 47 H 3.467252 4.384597 6.609514 3.938462 5.954737 48 H 4.613217 3.474686 4.914444 3.348209 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473347 6.432089 0.000000 9 N 9.129156 11.227710 7.624285 0.000000 10 C 1.320055 1.359439 5.759771 9.917785 0.000000 11 C 2.203395 1.321520 5.649996 11.283941 2.088249 12 C 2.438258 3.602037 3.345527 9.962233 3.475048 13 C 3.300538 4.376038 2.955620 9.967320 4.273121 14 C 4.630539 5.868221 2.474321 10.036597 5.726831 15 C 5.748341 6.878736 3.182305 10.375249 6.761208 16 C 4.757149 6.436876 1.302955 8.885035 6.016024 17 C 6.083970 8.071760 2.305144 7.760270 7.402050 18 C 5.281093 7.384898 1.379649 6.862047 6.588172 19 C 8.206938 10.361373 6.482041 1.159860 9.080656 20 C 5.645781 7.873228 2.463316 5.387456 6.876669 21 C 6.530812 8.781818 3.726329 4.831210 7.723778 22 C 7.238187 9.493633 4.871028 3.508707 8.325454 23 C 7.162179 9.377705 5.079527 2.595295 8.155095 24 C 6.362600 8.529808 4.247540 3.509258 7.353255 25 C 5.553356 7.738607 2.868481 4.832015 6.673652 26 C 3.993050 4.275876 4.420606 11.308218 4.589704 27 C 4.333058 4.331936 5.187451 11.481918 4.665070 28 C 5.394809 4.861502 6.538511 12.796407 5.475914 29 C 6.088650 5.318862 7.208860 13.881452 6.153347 30 C 5.852534 5.269397 6.681947 13.747305 6.096160 31 C 4.873214 4.766507 5.351272 12.525967 5.363038 32 H 2.099299 2.151369 6.393788 9.638095 1.080838 33 H 3.231555 2.148749 6.124035 12.220214 3.147835 34 H 3.266678 5.015983 1.926175 8.129213 4.389504 35 H 5.106436 6.101032 3.316517 10.930720 6.141679 36 H 6.955725 8.969588 3.347922 7.718647 8.262943 37 H 6.896248 9.101451 4.065801 5.634877 8.114390 38 H 8.056661 10.295882 5.827849 3.491334 9.113955 39 H 6.623649 8.678020 4.887655 3.492271 7.492251 40 H 5.165510 7.236053 2.525480 5.645528 6.256337 41 H 4.125881 4.411692 4.937679 10.680911 4.472364 42 H 7.024678 6.025611 8.283567 14.883939 6.961010 43 H 6.651595 5.946667 7.440748 14.657052 6.869596 44 H 3.262682 3.968803 4.036919 10.875097 4.124944 45 H 2.522473 4.196085 2.737452 9.113443 3.756089 46 H 5.645150 6.910122 3.002206 9.651574 6.643122 47 H 6.656288 7.875464 3.486573 10.576409 7.732306 48 H 6.074654 6.861039 4.184822 11.331518 6.938797 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346055 1.553554 0.000000 14 C 4.760559 2.549274 1.563835 0.000000 15 C 5.839163 3.921330 2.560271 1.535517 0.000000 16 C 5.443037 2.968044 2.521212 1.506481 2.487520 17 C 7.220758 4.774884 4.810213 3.917145 4.683988 18 C 6.668269 4.355238 4.256207 3.668886 4.359693 19 C 10.329961 8.891761 8.888847 8.909354 9.277181 20 C 7.372324 5.318691 5.261164 4.931390 5.495140 21 C 8.340866 6.338556 6.491835 6.137527 6.787135 22 C 9.211687 7.410122 7.553871 7.333997 7.902584 23 C 9.215185 7.603515 7.587589 7.528084 7.942604 24 C 8.348173 6.779822 6.569635 6.589184 6.879313 25 C 7.384028 5.594654 5.322100 5.229815 5.568213 26 C 3.218315 2.512413 1.526217 2.538099 3.003512 27 C 3.605804 3.567767 2.533157 3.629262 3.682326 28 C 4.237419 4.702536 3.806447 4.778962 4.684975 29 C 4.539616 5.064385 4.351027 5.133807 5.126140 30 C 4.232421 4.383415 3.849072 4.427623 4.658824 31 C 3.575472 3.107887 2.562994 3.125093 3.625038 32 H 3.131900 4.461698 5.200896 6.636394 7.615730 33 H 1.080477 2.854905 3.538938 4.812991 5.838209 34 H 4.374836 2.655328 1.924543 2.488031 3.075813 35 H 4.872758 2.750057 2.166477 1.092111 2.154495 36 H 8.144706 5.732879 5.869233 4.953817 5.683904 37 H 8.578977 6.487863 6.781069 6.303466 7.067086 38 H 10.039314 8.262410 8.510239 8.263376 8.882984 39 H 8.601799 7.243081 6.914355 7.064435 7.216391 40 H 6.851668 5.129233 4.619228 4.608384 4.789550 41 H 3.912889 3.807870 2.725421 3.871171 3.833167 42 H 5.363103 6.108963 5.433881 6.185458 6.094000 43 H 4.887209 5.066489 4.698357 5.102199 5.371852 44 H 2.733686 1.090367 2.190348 2.807907 4.226833 45 H 3.309037 1.090314 2.180517 2.761908 4.198671 46 H 6.023439 4.220529 2.781795 2.169516 1.092033 47 H 6.795327 4.715386 3.510903 2.171527 1.092348 48 H 5.800457 4.242379 2.824860 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734891 6.613660 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716933 3.034774 2.503546 3.719584 1.400250 22 C 5.972915 4.411629 3.775461 2.453549 2.420880 23 C 6.316440 5.202716 4.266763 1.435435 2.792161 24 C 5.538484 4.939349 3.764799 2.453792 2.421012 25 C 4.155873 3.756634 2.486853 3.720107 1.399863 26 C 3.866641 6.243135 5.748590 10.258944 6.749641 27 C 4.882213 7.240929 6.555029 10.498498 7.364173 28 C 6.137885 8.534793 7.909066 11.834354 8.745693 29 C 6.585739 8.991417 8.551386 12.879871 9.539344 30 C 5.874189 8.214128 7.955368 12.694188 9.079971 31 C 4.527789 6.848306 6.598245 11.451441 7.747374 32 H 6.812170 8.021431 7.119133 8.896227 7.199063 33 H 5.697752 7.609052 7.193433 11.235029 8.049781 34 H 2.452979 4.195278 3.175514 7.072080 3.772358 35 H 2.120051 4.267313 4.329120 9.790052 5.699089 36 H 3.489708 1.079779 2.208781 6.611400 2.940068 37 H 4.822888 2.753566 2.729225 4.584742 2.161138 38 H 6.859515 5.077127 4.648611 2.675374 3.403673 39 H 6.179927 5.875686 4.633380 2.675760 3.403981 40 H 3.778663 4.023021 2.686510 4.593601 2.150938 41 H 4.904130 7.143525 6.283576 9.740590 6.905659 42 H 7.650928 10.059225 9.629227 13.898528 10.611244 43 H 6.517786 8.773200 8.654892 13.585937 9.854571 44 H 3.356329 5.095692 4.951264 9.787997 6.059513 45 H 2.579468 3.930866 3.509035 8.030002 4.423377 46 H 2.771817 4.805813 4.202428 8.590579 5.102904 47 H 2.697427 4.501059 4.416726 9.468523 5.611712 48 H 3.440356 5.716481 5.412512 10.249738 6.538516 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005930 9.042510 8.998184 7.904896 6.702711 27 C 8.679003 9.581283 9.337829 8.132041 7.056861 28 C 10.062202 10.964586 10.698349 9.472416 8.421648 29 C 10.818393 11.820464 11.681098 10.510627 9.378361 30 C 10.293835 11.396450 11.419674 10.343305 9.121414 31 C 8.937341 10.064392 10.147796 9.122060 7.867764 32 H 7.957326 8.390964 8.115199 7.366318 6.878022 33 H 9.046905 10.005277 10.067655 9.182940 8.135484 34 H 5.091753 5.978414 5.818375 4.709299 3.526901 35 H 6.793381 8.061471 8.385721 7.534693 6.162447 36 H 2.942636 4.261984 5.272404 5.281510 4.281309 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147636 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239176 9.026527 8.651137 7.392606 6.419265 42 H 11.896395 12.887321 12.719950 11.529833 10.419493 43 H 11.021436 12.176223 12.282802 11.252769 9.998139 44 H 6.996831 8.149178 8.469536 7.717630 6.493467 45 H 5.341693 6.429146 6.724700 6.024335 4.851589 46 H 6.461642 7.448800 7.319184 6.159522 4.928035 47 H 6.817037 7.974620 8.117519 7.145042 5.828667 48 H 7.844137 8.946283 8.938128 7.824740 6.542655 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559820 5.492820 6.270293 7.037696 7.091144 33 H 3.049827 3.543588 3.918383 3.899869 3.445991 34 H 3.196771 3.609148 4.993489 5.876985 5.634935 35 H 2.758454 4.040157 4.998692 5.055747 4.099514 36 H 7.296784 8.316122 9.604952 10.031211 9.209443 37 H 8.304600 9.118385 10.487206 11.129020 10.480133 38 H 10.013833 10.597419 11.981602 12.807351 12.337617 39 H 8.131960 8.174669 9.461991 10.593005 10.567306 40 H 5.898297 6.137653 7.480707 8.486315 8.320386 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752660 3.992899 4.928455 4.987715 4.059035 45 H 3.461356 4.469139 5.690061 6.121645 5.430980 46 H 3.332393 3.678421 4.770651 5.476094 5.248259 47 H 4.010169 4.742998 5.666716 5.989914 5.425470 48 H 2.668747 3.205886 3.956660 4.270890 3.875551 31 32 33 34 35 31 C 0.000000 32 H 6.399891 0.000000 33 H 2.983884 4.162719 0.000000 34 H 4.434773 5.025326 4.939839 0.000000 35 H 2.823871 7.125634 4.717952 3.490894 0.000000 36 H 7.845967 8.835515 8.537868 5.235510 5.212385 37 H 9.101476 8.415082 9.218528 5.622229 6.806276 38 H 10.990920 9.137443 10.836998 6.999134 8.928239 39 H 9.422532 7.414193 9.463144 4.995935 8.072186 40 H 7.124751 6.525067 7.563302 2.752368 5.623862 41 H 3.367021 5.154756 4.126586 3.169566 4.522645 42 H 3.386795 7.796129 4.661868 6.930401 6.063031 43 H 2.135603 7.883699 3.961809 6.556506 4.572214 44 H 2.821666 5.161009 2.696189 3.633694 2.562641 45 H 4.113850 4.605382 3.796702 2.539873 3.070305 46 H 4.258924 7.389834 6.180181 2.647848 3.061403 47 H 4.432645 8.586479 6.758207 3.889015 2.512480 48 H 3.076713 7.833356 5.640769 3.742869 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726903 2.457380 0.000000 39 H 6.291870 4.957346 4.303482 0.000000 40 H 4.747492 4.298105 4.956559 2.472106 0.000000 41 H 8.219261 8.790064 10.064975 7.332746 5.455354 42 H 11.095137 12.212090 13.878714 11.571443 9.507744 43 H 9.719468 11.124037 13.085623 11.529163 9.238631 44 H 5.985781 7.000201 8.945368 8.242331 6.075936 45 H 4.836381 5.447371 7.241150 6.598895 4.561308 46 H 5.816674 6.899125 8.475738 6.380777 4.040694 47 H 5.393028 7.007442 8.908439 7.556056 5.157858 48 H 6.714299 8.125843 9.936782 8.085775 5.700231 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475714 5.984664 4.538829 0.000000 45 H 4.538505 7.176811 6.087537 1.771950 0.000000 46 H 3.518042 6.435965 6.082685 4.762079 4.411335 47 H 4.911880 6.909361 6.005888 4.906868 4.853024 48 H 3.563907 5.172119 4.573734 4.424111 4.756262 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319099 0.0729732 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767523645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342960963 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000026 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3626. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1639 136. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3626. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3658 3563. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 0.000002267 0.000001349 2 9 0.000000287 0.000001838 0.000001230 3 9 -0.000001336 -0.000000558 -0.000000819 4 8 -0.000000340 -0.000000613 -0.000000200 5 7 0.000001674 -0.000000134 -0.000000418 6 7 0.000001608 -0.000000925 -0.000000327 7 7 0.000001920 -0.000000819 -0.000000712 8 7 -0.000000692 0.000000462 0.000000248 9 7 -0.000000155 -0.000002834 -0.000001688 10 6 0.000002259 -0.000002253 -0.000000073 11 6 0.000001622 -0.000001265 0.000000286 12 6 0.000001127 0.000000117 0.000000349 13 6 -0.000000144 0.000000921 0.000000381 14 6 -0.000000628 0.000001067 0.000000611 15 6 -0.000001597 0.000001349 0.000000508 16 6 0.000000240 0.000000910 0.000000729 17 6 0.000000172 0.000001365 0.000000835 18 6 0.000000320 0.000000288 -0.000000066 19 6 0.000000082 -0.000002895 -0.000002013 20 6 -0.000000112 -0.000000321 -0.000000361 21 6 0.000000578 -0.000000375 -0.000000131 22 6 0.000000322 -0.000001142 -0.000000532 23 6 -0.000000141 -0.000001760 -0.000001172 24 6 -0.000000607 -0.000001749 -0.000001168 25 6 -0.000000579 -0.000000890 -0.000000638 26 6 -0.000000236 0.000000527 0.000000149 27 6 -0.000000845 0.000000081 -0.000000467 28 6 -0.000001596 0.000000143 0.000000171 29 6 -0.000000717 0.000000717 0.000000342 30 6 -0.000000219 0.000001308 0.000000621 31 6 -0.000000043 0.000001162 0.000000774 32 1 0.000002248 -0.000002346 -0.000001035 33 1 0.000001858 -0.000000020 0.000000388 34 1 -0.000000544 -0.000000368 -0.000000380 35 1 -0.000000225 0.000001782 0.000001084 36 1 0.000000376 0.000001477 0.000001060 37 1 0.000000974 0.000000205 0.000000420 38 1 0.000000902 -0.000001045 -0.000000530 39 1 -0.000001052 -0.000002283 -0.000001600 40 1 -0.000000971 -0.000000940 -0.000000730 41 1 -0.000001072 -0.000000575 -0.000000587 42 1 -0.000000974 0.000000795 0.000000332 43 1 -0.000000101 0.000001847 0.000001189 44 1 0.000001264 0.000000922 0.000000960 45 1 0.000001211 0.000000336 0.000000379 46 1 -0.000002103 0.000000782 0.000000003 47 1 -0.000002069 0.000001924 0.000000765 48 1 -0.000001929 0.000001517 0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002895 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 0.000000687 RMS 0.000000167 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 DE= -3.45D-10 DEPred=-2.52D-10 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- -7.92258 0.00000 0.00002 0.00066 0.00175 Eigenvalues --- 0.00320 0.00469 0.00563 0.00646 0.00795 Eigenvalues --- 0.01025 0.01175 0.01322 0.01351 0.01517 Eigenvalues --- 0.01542 0.01709 0.01744 0.01886 0.01948 Eigenvalues --- 0.02015 0.02086 0.02139 0.02170 0.02217 Eigenvalues --- 0.02239 0.02314 0.02340 0.02417 0.02524 Eigenvalues --- 0.02699 0.02800 0.03180 0.03346 0.03756 Eigenvalues --- 0.04151 0.04171 0.04465 0.04620 0.04926 Eigenvalues --- 0.05236 0.05421 0.05695 0.05884 0.06242 Eigenvalues --- 0.06724 0.07440 0.07672 0.08280 0.08778 Eigenvalues --- 0.09394 0.10694 0.11185 0.11590 0.12753 Eigenvalues --- 0.12836 0.13534 0.14121 0.14594 0.14847 Eigenvalues --- 0.15025 0.15318 0.15378 0.15691 0.15768 Eigenvalues --- 0.16028 0.16303 0.16511 0.17130 0.18158 Eigenvalues --- 0.19126 0.19974 0.20168 0.20725 0.21157 Eigenvalues --- 0.21319 0.21761 0.21939 0.22400 0.22603 Eigenvalues --- 0.23034 0.23370 0.24361 0.25302 0.25335 Eigenvalues --- 0.26007 0.26572 0.27274 0.27811 0.28701 Eigenvalues --- 0.28965 0.29576 0.31202 0.32071 0.32622 Eigenvalues --- 0.33460 0.33679 0.33730 0.34002 0.34416 Eigenvalues --- 0.34614 0.35025 0.35129 0.35303 0.35406 Eigenvalues --- 0.35543 0.35621 0.35662 0.35906 0.35981 Eigenvalues --- 0.36288 0.36379 0.37373 0.37740 0.38571 Eigenvalues --- 0.40088 0.40517 0.40915 0.41831 0.42069 Eigenvalues --- 0.43289 0.43970 0.44404 0.44856 0.46474 Eigenvalues --- 0.46550 0.47748 0.48517 0.48904 0.49911 Eigenvalues --- 0.50166 0.51621 0.52160 0.53999 0.58202 Eigenvalues --- 0.59579 0.63106 1.27147 Eigenvalue 2 is 2.36D-13 Eigenvector: D65 D67 D63 D66 D68 1 -0.37660 -0.33928 -0.33625 -0.24574 -0.20842 D64 A84 D2 D27 D16 1 -0.20538 0.17745 0.17712 -0.17681 -0.12508 Eigenvalue 3 is 2.17D-05 Eigenvector: D18 D19 D17 D7 D73 1 -0.30533 -0.26628 -0.22054 -0.21626 0.21175 D74 D13 D75 D5 D8 1 0.18785 0.17492 0.16743 -0.16512 0.15754 Use linear search instead of GDIIS. RFO step: Lambda=-7.92258078D+00 EMin=-7.92258078D+00 I= 1 Eig= -7.92D+00 Dot1= 2.71D-08 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.71D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 3.30D-09. Quartic linear search produced a step of -0.07143. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04509582 RMS(Int)= 0.00042371 Iteration 2 RMS(Cart)= 0.00085957 RMS(Int)= 0.00001446 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00175 0.00174 3.27712 R2 3.24657 0.00000 0.00000 0.00538 0.00538 3.25195 R3 2.55985 0.00000 0.00000 0.00359 0.00359 2.56344 R4 2.54148 0.00000 0.00000 -0.01601 -0.01601 2.52547 R5 2.65408 0.00000 0.00000 -0.01024 -0.01024 2.64384 R6 1.84111 0.00000 0.00000 -0.02613 -0.02613 1.81498 R7 2.55559 0.00000 0.00000 -0.01160 -0.01159 2.54400 R8 2.54012 0.00000 0.00000 0.02732 0.02731 2.56743 R9 2.73569 0.00000 0.00000 -0.00329 -0.00329 2.73240 R10 2.49454 0.00000 0.00000 0.00936 0.00937 2.50392 R11 2.56897 0.00000 0.00000 -0.00571 -0.00571 2.56326 R12 2.49731 0.00000 0.00000 -0.00361 -0.00363 2.49368 R13 2.46223 0.00000 0.00000 -0.00115 -0.00115 2.46108 R14 2.60716 0.00000 0.00000 -0.00723 -0.00722 2.59994 R15 2.19182 0.00000 0.00000 -0.00745 -0.00745 2.18437 R16 2.04249 0.00000 0.00000 -0.00283 -0.00283 2.03965 R17 2.04181 0.00000 0.00000 0.00706 0.00706 2.04887 R18 2.93579 0.00000 0.00000 -0.00251 -0.00250 2.93329 R19 2.06049 0.00000 0.00000 -0.00727 -0.00727 2.05323 R20 2.06039 0.00000 0.00000 -0.00029 -0.00029 2.06011 R21 2.95522 0.00000 0.00000 0.00594 0.00594 2.96116 R22 2.88413 0.00000 0.00000 -0.00191 -0.00191 2.88222 R23 2.90171 0.00000 0.00000 -0.00186 -0.00186 2.89984 R24 2.84684 0.00000 0.00000 -0.01741 -0.01741 2.82942 R25 2.06379 0.00000 0.00000 -0.00339 -0.00339 2.06040 R26 2.06364 0.00000 0.00000 -0.00279 -0.00279 2.06086 R27 2.06424 0.00000 0.00000 0.00005 0.00005 2.06429 R28 2.06410 0.00000 0.00000 0.00074 0.00074 2.06485 R29 2.58135 0.00000 0.00000 -0.00712 -0.00711 2.57424 R30 2.04049 0.00000 0.00000 0.00441 0.00441 2.04490 R31 2.78673 0.00000 0.00000 -0.01826 -0.01826 2.76848 R32 2.71258 0.00000 0.00000 0.03179 0.03179 2.74437 R33 2.64609 0.00000 0.00000 -0.00566 -0.00565 2.64044 R34 2.64536 0.00000 0.00000 -0.00546 -0.00545 2.63991 R35 2.61841 0.00000 0.00000 -0.00147 -0.00147 2.61694 R36 2.04921 0.00000 0.00000 -0.00001 -0.00001 2.04920 R37 2.64503 0.00000 0.00000 0.03403 0.03402 2.67905 R38 2.04820 0.00000 0.00000 0.00778 0.00778 2.05598 R39 2.64400 0.00000 0.00000 0.01667 0.01666 2.66066 R40 2.61939 0.00000 0.00000 -0.00802 -0.00802 2.61137 R41 2.04843 0.00000 0.00000 0.00295 0.00295 2.05138 R42 2.04765 0.00000 0.00000 -0.00455 -0.00455 2.04309 R43 2.63380 0.00000 0.00000 -0.00213 -0.00213 2.63168 R44 2.63595 0.00000 0.00000 0.00081 0.00081 2.63676 R45 2.61785 0.00000 0.00000 0.01285 0.01285 2.63070 R46 2.04399 0.00000 0.00000 -0.00034 -0.00034 2.04365 R47 2.61717 0.00000 0.00000 -0.00009 -0.00009 2.61708 R48 2.62747 0.00000 0.00000 -0.00849 -0.00849 2.61897 R49 2.04688 0.00000 0.00000 -0.00066 -0.00066 2.04622 R50 2.61597 0.00000 0.00000 -0.01355 -0.01355 2.60242 R51 2.04730 0.00000 0.00000 -0.00146 -0.00146 2.04584 A1 1.56333 0.00000 0.00000 -0.00302 -0.00304 1.56029 A2 1.86062 0.00000 0.00000 0.00119 0.00119 1.86181 A3 1.91280 0.00000 0.00000 -0.00599 -0.00599 1.90680 A4 2.11300 0.00000 0.00000 0.00187 0.00187 2.11487 A5 2.25552 0.00000 0.00000 0.00408 0.00408 2.25959 A6 1.78838 0.00000 0.00000 -0.00457 -0.00454 1.78384 A7 1.78572 0.00000 0.00000 -0.01186 -0.01189 1.77383 A8 1.95766 0.00000 0.00000 -0.00714 -0.00714 1.95052 A9 2.00893 0.00000 0.00000 0.01549 0.01551 2.02444 A10 2.12277 0.00000 0.00000 -0.00673 -0.00673 2.11604 A11 2.15147 0.00000 0.00000 -0.00877 -0.00877 2.14269 A12 1.92894 0.00000 0.00000 0.00696 0.00693 1.93587 A13 2.14437 0.00000 0.00000 -0.00549 -0.00549 2.13888 A14 2.20985 0.00000 0.00000 -0.00142 -0.00142 2.20843 A15 1.95449 0.00000 0.00000 -0.00573 -0.00574 1.94875 A16 1.90063 0.00000 0.00000 -0.00313 -0.00314 1.89750 A17 1.86029 0.00000 0.00000 0.00897 0.00896 1.86925 A18 1.93134 0.00000 0.00000 0.00243 0.00242 1.93376 A19 1.91787 0.00000 0.00000 -0.00396 -0.00394 1.91393 A20 1.89709 0.00000 0.00000 0.00182 0.00182 1.89891 A21 1.91353 0.00000 0.00000 -0.00748 -0.00750 1.90603 A22 1.92945 0.00000 0.00000 0.00174 0.00177 1.93122 A23 1.86964 0.00000 0.00000 0.00923 0.00924 1.87888 A24 1.91501 0.00000 0.00000 0.00607 0.00608 1.92109 A25 1.90809 0.00000 0.00000 0.00563 0.00565 1.91375 A26 1.92754 0.00000 0.00000 -0.01518 -0.01518 1.91236 A27 1.94413 0.00000 0.00000 0.00471 0.00472 1.94884 A28 1.92663 0.00000 0.00000 -0.00657 -0.00657 1.92006 A29 1.88490 0.00000 0.00000 -0.00146 -0.00145 1.88345 A30 1.91483 0.00000 0.00000 0.00164 0.00165 1.91649 A31 1.90222 0.00000 0.00000 -0.00348 -0.00349 1.89873 A32 1.88995 0.00000 0.00000 0.00517 0.00516 1.89511 A33 1.92286 0.00000 0.00000 0.00363 0.00363 1.92649 A34 1.92530 0.00000 0.00000 -0.00161 -0.00161 1.92370 A35 1.92877 0.00000 0.00000 0.00091 0.00091 1.92968 A36 1.89866 0.00000 0.00000 -0.00139 -0.00139 1.89728 A37 1.89668 0.00000 0.00000 -0.00163 -0.00164 1.89504 A38 1.89083 0.00000 0.00000 -0.00001 -0.00001 1.89081 A39 1.98478 0.00000 0.00000 0.00415 0.00413 1.98891 A40 2.14640 0.00000 0.00000 0.00803 0.00803 2.15443 A41 2.15192 0.00000 0.00000 -0.01221 -0.01220 2.13971 A42 1.92595 0.00000 0.00000 -0.00468 -0.00468 1.92127 A43 2.10973 0.00000 0.00000 0.00140 0.00139 2.11112 A44 2.24729 0.00000 0.00000 0.00315 0.00314 2.25043 A45 1.99295 0.00000 0.00000 0.01078 0.01078 2.00372 A46 2.08175 0.00000 0.00000 0.00341 0.00339 2.08514 A47 2.20844 0.00000 0.00000 -0.01429 -0.01431 2.19413 A48 2.11336 0.00000 0.00000 -0.00615 -0.00618 2.10718 A49 2.09043 0.00000 0.00000 -0.00521 -0.00524 2.08519 A50 2.07939 0.00000 0.00000 0.01138 0.01139 2.09079 A51 2.10630 0.00000 0.00000 -0.00265 -0.00264 2.10366 A52 2.10029 0.00000 0.00000 0.00311 0.00309 2.10338 A53 2.07645 0.00000 0.00000 -0.00033 -0.00035 2.07609 A54 2.08794 0.00000 0.00000 -0.00588 -0.00589 2.08205 A55 2.09921 0.00000 0.00000 0.00364 0.00364 2.10285 A56 2.09600 0.00000 0.00000 0.00228 0.00228 2.09828 A57 2.09185 0.00000 0.00000 -0.00253 -0.00253 2.08932 A58 2.09285 0.00000 0.00000 0.00354 0.00354 2.09639 A59 2.09848 0.00000 0.00000 -0.00099 -0.00101 2.09747 A60 2.08788 0.00000 0.00000 -0.00728 -0.00729 2.08059 A61 2.09572 0.00000 0.00000 0.00176 0.00176 2.09748 A62 2.09958 0.00000 0.00000 0.00551 0.00551 2.10508 A63 2.10633 0.00000 0.00000 0.00538 0.00539 2.11172 A64 2.08526 0.00000 0.00000 -0.00142 -0.00144 2.08383 A65 2.09157 0.00000 0.00000 -0.00398 -0.00400 2.08757 A66 2.09925 0.00000 0.00000 0.01129 0.01128 2.11053 A67 2.13976 0.00000 0.00000 -0.00772 -0.00773 2.13202 A68 2.04377 0.00000 0.00000 -0.00341 -0.00341 2.04036 A69 2.09303 0.00000 0.00000 -0.00216 -0.00216 2.09087 A70 2.08884 0.00000 0.00000 0.00289 0.00289 2.09173 A71 2.10130 0.00000 0.00000 -0.00072 -0.00072 2.10058 A72 2.06890 0.00000 0.00000 0.00198 0.00199 2.07089 A73 2.07604 0.00000 0.00000 0.00215 0.00215 2.07819 A74 2.13825 0.00000 0.00000 -0.00413 -0.00414 2.13411 A75 2.06201 0.00000 0.00000 0.00299 0.00298 2.06498 A76 2.10256 0.00000 0.00000 -0.00118 -0.00117 2.10138 A77 2.11862 0.00000 0.00000 -0.00181 -0.00181 2.11682 A78 2.08163 0.00000 0.00000 -0.00007 -0.00007 2.08156 A79 2.11828 0.00000 0.00000 -0.00316 -0.00316 2.11512 A80 2.08327 0.00000 0.00000 0.00323 0.00323 2.08651 A81 2.08377 0.00000 0.00000 -0.00372 -0.00373 2.08004 A82 2.05169 0.00000 0.00000 -0.00303 -0.00304 2.04866 A83 2.14768 0.00000 0.00000 0.00680 0.00680 2.15448 A84 3.14151 0.00000 0.00000 -0.02079 -0.02079 3.12072 A85 3.14189 0.00000 0.00000 0.03861 0.03861 3.18050 D1 0.00026 0.00000 0.00000 -0.00475 -0.00476 -0.00450 D2 3.12762 0.00000 0.00000 -0.00795 -0.00799 3.11963 D3 0.00807 0.00000 0.00000 0.00087 0.00088 0.00894 D4 -3.11310 0.00000 0.00000 0.00695 0.00694 -3.10616 D5 1.26448 0.00000 0.00000 -0.00205 -0.00204 1.26244 D6 -0.84896 0.00000 0.00000 -0.00585 -0.00584 -0.85480 D7 -2.94999 0.00000 0.00000 0.00590 0.00589 -2.94411 D8 0.00508 0.00000 0.00000 -0.00472 -0.00468 0.00039 D9 3.08667 0.00000 0.00000 -0.00536 -0.00532 3.08135 D10 -0.00608 0.00000 0.00000 0.00589 0.00591 -0.00017 D11 -3.14014 0.00000 0.00000 -0.00077 -0.00075 -3.14089 D12 -3.08132 0.00000 0.00000 0.00675 0.00676 -3.07455 D13 0.06781 0.00000 0.00000 0.00009 0.00011 0.06792 D14 -1.58260 0.00000 0.00000 0.00118 0.00119 -1.58141 D15 2.55897 0.00000 0.00000 0.00411 0.00410 2.56307 D16 0.51526 0.00000 0.00000 -0.00125 -0.00126 0.51401 D17 1.48600 0.00000 0.00000 0.00000 0.00001 1.48601 D18 -0.65562 0.00000 0.00000 0.00293 0.00292 -0.65270 D19 -2.69932 0.00000 0.00000 -0.00243 -0.00244 -2.70176 D20 -0.00262 0.00000 0.00000 0.00208 0.00210 -0.00052 D21 3.13199 0.00000 0.00000 0.00232 0.00234 3.13433 D22 -0.00085 0.00000 0.00000 0.00127 0.00127 0.00042 D23 -3.13534 0.00000 0.00000 0.00101 0.00102 -3.13432 D24 0.00412 0.00000 0.00000 -0.00426 -0.00425 -0.00013 D25 3.13783 0.00000 0.00000 0.00269 0.00272 3.14055 D26 -0.00853 0.00000 0.00000 0.00726 0.00723 -0.00130 D27 -3.13584 0.00000 0.00000 0.01028 0.01024 -3.12559 D28 0.01515 0.00000 0.00000 -0.00654 -0.00652 0.00864 D29 -3.13630 0.00000 0.00000 -0.01664 -0.01672 3.13017 D30 0.95272 0.00000 0.00000 0.00647 0.00647 0.95919 D31 3.07485 0.00000 0.00000 0.00772 0.00772 3.08257 D32 -1.09203 0.00000 0.00000 -0.00364 -0.00362 -1.09565 D33 3.07680 0.00000 0.00000 0.00021 0.00020 3.07701 D34 -1.08425 0.00000 0.00000 0.00146 0.00145 -1.08280 D35 1.03206 0.00000 0.00000 -0.00990 -0.00989 1.02217 D36 -1.11123 0.00000 0.00000 0.00147 0.00145 -1.10977 D37 1.01090 0.00000 0.00000 0.00271 0.00270 1.01361 D38 3.12721 0.00000 0.00000 -0.00865 -0.00864 3.11858 D39 -1.04233 0.00000 0.00000 -0.00961 -0.00962 -1.05194 D40 1.08946 0.00000 0.00000 -0.00886 -0.00887 1.08059 D41 -3.13060 0.00000 0.00000 -0.00722 -0.00722 -3.13782 D42 3.12830 0.00000 0.00000 -0.00537 -0.00537 3.12293 D43 -1.02310 0.00000 0.00000 -0.00462 -0.00463 -1.02773 D44 1.04003 0.00000 0.00000 -0.00297 -0.00298 1.03705 D45 1.02373 0.00000 0.00000 -0.00662 -0.00661 1.01712 D46 -3.12767 0.00000 0.00000 -0.00587 -0.00586 -3.13353 D47 -1.06454 0.00000 0.00000 -0.00422 -0.00421 -1.06875 D48 -0.02879 0.00000 0.00000 -0.00596 -0.00599 -0.03477 D49 -3.13849 0.00000 0.00000 -0.01201 -0.01205 3.13265 D50 2.04345 0.00000 0.00000 -0.00656 -0.00653 2.03692 D51 -1.06625 0.00000 0.00000 -0.01261 -0.01259 -1.07884 D52 -2.13104 0.00000 0.00000 -0.00499 -0.00497 -2.13601 D53 1.04244 0.00000 0.00000 -0.01103 -0.01103 1.03141 D54 1.00705 0.00000 0.00000 -0.00030 -0.00029 1.00676 D55 3.10352 0.00000 0.00000 -0.00072 -0.00072 3.10280 D56 -1.08916 0.00000 0.00000 -0.00119 -0.00119 -1.09035 D57 -1.13153 0.00000 0.00000 0.00371 0.00371 -1.12782 D58 0.96493 0.00000 0.00000 0.00329 0.00328 0.96822 D59 3.05544 0.00000 0.00000 0.00282 0.00281 3.05825 D60 3.08502 0.00000 0.00000 -0.00145 -0.00144 3.08358 D61 -1.10170 0.00000 0.00000 -0.00187 -0.00187 -1.10357 D62 0.98880 0.00000 0.00000 -0.00234 -0.00234 0.98647 D63 2.36968 0.00000 0.00000 -0.01057 -0.01058 2.35911 D64 -0.78750 0.00000 0.00000 -0.01392 -0.01393 -0.80143 D65 -1.76456 0.00000 0.00000 -0.00792 -0.00793 -1.77249 D66 1.36144 0.00000 0.00000 -0.01127 -0.01128 1.35016 D67 0.30965 0.00000 0.00000 -0.00813 -0.00813 0.30153 D68 -2.84753 0.00000 0.00000 -0.01148 -0.01148 -2.85901 D69 -0.01466 0.00000 0.00000 0.00283 0.00283 -0.01183 D70 3.13764 0.00000 0.00000 0.01366 0.01365 -3.13190 D71 3.10445 0.00000 0.00000 -0.00390 -0.00389 3.10056 D72 -0.02644 0.00000 0.00000 0.00693 0.00692 -0.01952 D73 2.83196 0.00000 0.00000 0.01296 0.01290 2.84487 D74 -0.30741 0.00000 0.00000 0.00213 0.00214 -0.30527 D75 -0.32082 0.00000 0.00000 0.00167 0.00166 -0.31916 D76 2.82299 0.00000 0.00000 -0.00917 -0.00910 2.81389 D77 3.13259 0.00000 0.00000 -0.01490 -0.01491 3.11768 D78 -0.02753 0.00000 0.00000 -0.00697 -0.00698 -0.03451 D79 -0.01120 0.00000 0.00000 -0.00415 -0.00414 -0.01534 D80 3.11186 0.00000 0.00000 0.00378 0.00379 3.11565 D81 -3.13624 0.00000 0.00000 0.01448 0.01451 -3.12173 D82 -0.00116 0.00000 0.00000 0.00890 0.00892 0.00777 D83 0.00753 0.00000 0.00000 0.00388 0.00387 0.01141 D84 -3.14058 0.00000 0.00000 -0.00170 -0.00171 3.14090 D85 0.00728 0.00000 0.00000 0.00127 0.00125 0.00853 D86 3.13921 0.00000 0.00000 0.00682 0.00680 -3.13717 D87 -3.11603 0.00000 0.00000 -0.00659 -0.00659 -3.12262 D88 0.01590 0.00000 0.00000 -0.00104 -0.00104 0.01486 D89 3.13797 0.00000 0.00000 0.00859 0.00857 -3.13664 D90 0.00040 0.00000 0.00000 0.00182 0.00181 0.00221 D91 0.00602 0.00000 0.00000 0.00304 0.00303 0.00905 D92 -3.13155 0.00000 0.00000 -0.00372 -0.00373 -3.13529 D93 -3.14158 0.00000 0.00000 -0.00884 -0.00885 3.13275 D94 0.00318 0.00000 0.00000 -0.00423 -0.00424 -0.00106 D95 -0.00401 0.00000 0.00000 -0.00209 -0.00208 -0.00609 D96 3.14075 0.00000 0.00000 0.00252 0.00253 -3.13990 D97 -0.00001 0.00000 0.00000 -0.00074 -0.00072 -0.00073 D98 -3.13507 0.00000 0.00000 0.00485 0.00487 -3.13020 D99 3.13840 0.00000 0.00000 -0.00537 -0.00536 3.13304 D100 0.00335 0.00000 0.00000 0.00023 0.00023 0.00358 D101 -3.10966 0.00000 0.00000 -0.00887 -0.00889 -3.11854 D102 0.02721 0.00000 0.00000 -0.00791 -0.00792 0.01929 D103 0.00176 0.00000 0.00000 -0.00324 -0.00323 -0.00147 D104 3.13862 0.00000 0.00000 -0.00228 -0.00227 3.13636 D105 -0.02214 0.00000 0.00000 0.00542 0.00539 -0.01675 D106 3.10872 0.00000 0.00000 0.01096 0.01094 3.11966 D107 -3.13280 0.00000 0.00000 -0.00071 -0.00070 -3.13349 D108 -0.00194 0.00000 0.00000 0.00484 0.00485 0.00291 D109 3.13917 0.00000 0.00000 0.00006 0.00007 3.13923 D110 -0.00044 0.00000 0.00000 -0.00014 -0.00013 -0.00057 D111 0.00234 0.00000 0.00000 -0.00091 -0.00091 0.00142 D112 -3.13727 0.00000 0.00000 -0.00112 -0.00111 -3.13838 D113 -3.14042 0.00000 0.00000 0.00193 0.00194 -3.13849 D114 0.00063 0.00000 0.00000 0.00166 0.00166 0.00228 D115 -0.00083 0.00000 0.00000 0.00213 0.00214 0.00131 D116 3.14022 0.00000 0.00000 0.00186 0.00186 -3.14111 D117 0.00069 0.00000 0.00000 -0.00063 -0.00063 0.00006 D118 3.14116 0.00000 0.00000 0.00105 0.00103 -3.14099 D119 -3.14036 0.00000 0.00000 -0.00035 -0.00035 -3.14071 D120 0.00011 0.00000 0.00000 0.00132 0.00132 0.00143 D121 3.13176 0.00000 0.00000 0.00251 0.00251 3.13427 D122 0.00071 0.00000 0.00000 -0.00293 -0.00294 -0.00223 D123 -0.00873 0.00000 0.00000 0.00088 0.00087 -0.00786 D124 -3.13978 0.00000 0.00000 -0.00456 -0.00458 3.13883 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.283781 0.000006 NO RMS Displacement 0.045387 0.000004 NO Predicted change in Energy=-6.189418D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973980 7.954649 6.691703 2 9 0 -2.016276 10.756994 2.839618 3 9 0 2.403972 9.472061 -0.000041 4 8 0 1.091417 8.434961 4.525397 5 7 0 1.112656 11.207071 5.082233 6 7 0 2.143563 10.965164 5.913519 7 7 0 2.698182 12.594294 4.427202 8 7 0 -0.488757 7.388364 6.490402 9 7 0 3.708317 4.131687 11.969242 10 6 0 3.059791 11.818129 5.479187 11 6 0 1.464759 12.181866 4.203793 12 6 0 -0.103776 10.428544 5.152154 13 6 0 -0.045663 9.190018 4.218297 14 6 0 -1.343431 8.328140 4.386780 15 6 0 -1.336031 7.105853 3.459017 16 6 0 -1.482399 7.884044 5.809901 17 6 0 -2.181217 7.261290 8.052632 18 6 0 -0.868774 7.036629 7.765067 19 6 0 2.967420 4.652483 11.250915 20 6 0 0.117005 6.446493 8.674051 21 6 0 -0.117076 6.403616 10.050897 22 6 0 0.804798 5.819503 10.903363 23 6 0 1.997286 5.272710 10.365919 24 6 0 2.239110 5.327423 8.979963 25 6 0 1.298461 5.912522 8.153872 26 6 0 0.079901 9.646366 2.768391 27 6 0 1.207908 9.332448 2.014432 28 6 0 1.310345 9.784376 0.701712 29 6 0 0.320869 10.545736 0.102364 30 6 0 -0.804823 10.863616 0.845661 31 6 0 -0.902341 10.416320 2.144479 32 1 0 4.029514 11.884955 5.948379 33 1 0 0.791682 12.545783 3.435645 34 1 0 0.919362 8.008115 5.368398 35 1 0 -2.198168 8.955963 4.133692 36 1 0 -2.725776 7.040777 8.961368 37 1 0 -1.019009 6.835985 10.469799 38 1 0 0.619858 5.782877 11.974879 39 1 0 3.151480 4.907342 8.568239 40 1 0 1.472677 5.948563 7.087451 41 1 0 2.000997 8.742083 2.452635 42 1 0 0.431889 10.880916 -0.921261 43 1 0 -1.606770 11.455643 0.423249 44 1 0 -0.942670 11.068385 4.892565 45 1 0 -0.217053 10.103064 6.186411 46 1 0 -0.457399 6.488924 3.650649 47 1 0 -2.231049 6.501566 3.623533 48 1 0 -1.320140 7.418696 2.412209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.858898 0.000000 3 F 8.718047 5.408633 0.000000 4 O 4.631526 4.229828 4.824724 0.000000 5 N 5.465275 3.875836 5.523338 2.827563 0.000000 6 N 5.988156 5.176530 6.104699 3.071779 1.346225 7 N 7.669922 5.303038 5.425438 4.459977 2.206207 8 N 2.556860 5.197038 7.405101 2.730120 4.373783 9 N 9.333838 12.649730 13.171356 8.987611 10.209280 10 C 7.266572 5.818917 5.996338 4.028652 2.079014 11 C 6.615245 4.001104 5.088947 3.779168 1.358624 12 C 4.090041 3.018834 5.809369 2.407423 1.445926 13 C 4.027271 2.870450 4.886167 1.399061 2.481248 14 C 2.847956 2.957323 5.881818 2.441129 3.847630 15 C 3.722041 3.765265 5.617085 2.965838 5.044887 16 C 1.734179 4.166707 7.168061 2.928820 4.278588 17 C 1.720856 6.278747 9.526647 4.952678 5.936502 18 C 2.535106 6.278369 8.771493 4.036477 5.340061 19 C 8.184799 11.526152 12.252747 7.940977 9.189962 20 C 3.969688 7.561211 9.467003 4.702639 6.046121 21 C 4.674589 8.634894 10.807053 6.009823 7.019476 22 C 6.047816 9.867180 11.609597 6.899364 7.937645 23 C 6.738408 10.140574 11.191652 6.703143 7.994782 24 C 6.270148 9.235387 9.891697 5.551319 7.143630 25 C 4.956003 7.918187 8.965421 4.423957 6.123866 26 C 5.251711 2.373294 3.618827 2.361723 2.975945 27 C 6.423658 3.620170 2.346948 2.669081 3.596483 28 C 7.588368 4.072228 1.336419 4.060716 4.610001 29 C 7.809555 3.605473 2.345758 4.961081 5.085606 30 C 6.880665 2.335563 3.598333 4.799432 4.662964 31 C 5.570347 1.356514 4.052443 3.683697 3.649096 32 H 8.065282 6.891174 6.621793 4.749711 3.117338 33 H 6.772048 3.382254 4.883767 4.263362 2.146259 34 H 4.112433 4.750688 5.759110 0.960444 3.217541 35 H 2.854459 2.225179 6.207560 3.353542 4.114459 36 H 2.459298 7.196491 10.608124 6.016024 6.865803 37 H 4.398560 8.636464 11.326219 6.507422 7.257840 38 H 6.748646 10.730519 12.656692 7.921535 8.784834 39 H 7.094274 9.682005 9.737086 5.747393 7.483022 40 H 4.894257 7.303279 7.969623 3.590495 5.639363 41 H 6.583323 4.510888 2.590536 2.284295 3.712157 42 H 8.838564 4.489219 2.592803 6.006975 6.050766 43 H 7.308881 2.548460 4.494421 5.764751 5.400297 44 H 4.130190 2.337560 6.138881 3.347722 2.068713 45 H 3.531523 3.855626 6.748342 2.693256 2.050893 46 H 4.210646 4.615657 5.514897 2.636489 5.174497 47 H 3.475207 4.332357 6.590717 3.948437 5.953986 48 H 4.619145 3.436789 4.889199 3.363623 5.234435 6 7 8 9 10 6 N 0.000000 7 N 2.273940 0.000000 8 N 4.478325 6.443220 0.000000 9 N 9.263727 11.380617 7.631452 0.000000 10 C 1.325016 1.356416 5.765203 10.080812 0.000000 11 C 2.205516 1.319599 5.658839 11.407942 2.074383 12 C 2.432729 3.614831 3.343921 10.032703 3.470743 13 C 3.289017 4.377377 2.933385 9.987803 4.259185 14 C 4.630762 5.876763 2.457412 10.031157 5.723787 15 C 5.746863 6.880062 3.160218 10.330296 6.753509 16 C 4.759374 6.447912 1.302345 8.886010 6.018130 17 C 6.082616 8.086607 2.306758 7.734394 7.406454 18 C 5.285432 7.399470 1.375828 6.860287 6.597091 19 C 8.307616 10.474154 6.487888 1.155920 9.201514 20 C 5.669733 7.905294 2.454056 5.395751 6.908084 21 C 6.560191 8.824745 3.712816 4.845136 7.765949 22 C 7.291685 9.561556 4.858892 3.523527 8.395844 23 C 7.228368 9.453317 5.067152 2.607720 8.237207 24 C 6.418437 8.587537 4.229261 3.538946 7.420122 25 C 5.591294 7.777748 2.852962 4.851373 6.718066 26 C 3.986196 4.277538 4.390365 11.323989 4.576540 27 C 4.329444 4.322270 5.166472 11.506441 4.648936 28 C 5.408460 4.868368 6.518172 12.832006 5.479140 29 C 6.104723 5.343448 7.171576 13.908185 6.166920 30 C 5.863998 5.300352 6.636292 13.763043 6.108674 31 C 4.876927 4.787292 5.312873 12.541162 5.365057 32 H 2.098581 2.142332 6.397491 9.821768 1.079338 33 H 3.235088 2.149484 6.129440 12.333938 3.138449 34 H 3.246531 5.008302 1.904148 8.147152 4.371489 35 H 5.104439 6.107197 3.306589 10.934169 6.135836 36 H 6.957058 8.989969 3.351230 7.675132 8.271727 37 H 6.914598 9.137210 4.052393 5.648820 8.146445 38 H 8.118983 10.377007 5.821178 3.502147 9.196280 39 H 6.690339 8.743162 4.870749 3.532496 7.570312 40 H 5.195623 7.262543 2.505338 5.668422 6.289455 41 H 4.115839 4.384577 4.933051 10.711512 4.443323 42 H 7.046356 6.056221 8.244892 14.914829 6.982118 43 H 6.666981 5.988388 7.389388 14.669711 6.889899 44 H 3.252358 3.975018 4.037533 10.946634 4.114115 45 H 2.527883 4.218962 2.745146 9.192769 3.765544 46 H 5.649983 6.916377 2.978955 9.597329 6.641883 47 H 6.656198 7.878105 3.470004 10.513955 7.726725 48 H 6.069089 6.855212 4.162183 11.288342 6.924244 11 12 13 14 15 11 C 0.000000 12 C 2.536500 0.000000 13 C 3.351528 1.552229 0.000000 14 C 4.771857 2.556215 1.566978 0.000000 15 C 5.845085 3.927523 2.566184 1.534531 0.000000 16 C 5.453127 2.967779 2.510574 1.497267 2.480657 17 C 7.233172 4.770747 4.794028 3.908775 4.673306 18 C 6.678437 4.349439 4.230150 3.647756 4.331880 19 C 10.421686 8.943713 8.895257 8.900013 9.233221 20 C 7.395550 5.320642 5.235182 4.904504 5.453681 21 C 8.371320 6.340181 6.464391 6.106551 6.740316 22 C 9.262799 7.425979 7.534836 7.305751 7.852141 23 C 9.273178 7.627609 7.570482 7.499743 7.885220 24 C 8.390161 6.794311 6.543186 6.552575 6.813610 25 C 7.411846 5.600985 5.295035 5.196710 5.514186 26 C 3.225984 2.515525 1.525204 2.526415 2.989320 27 C 3.602563 3.573128 2.539438 3.625741 3.676435 28 C 4.246924 4.713929 3.815545 4.768949 4.666961 29 C 4.561482 5.068968 4.348933 5.103317 5.083821 30 C 4.262140 4.384819 3.840824 4.388424 4.607885 31 C 3.600151 3.111907 2.557037 3.095637 3.588216 32 H 3.116040 4.454122 5.182947 6.630088 7.604329 33 H 1.084213 2.868964 3.546104 4.822020 5.841280 34 H 4.367375 2.636674 1.910733 2.487212 3.089759 35 H 4.881434 2.755401 2.166845 1.090317 2.149738 36 H 8.162469 5.732535 5.856532 4.949246 5.675517 37 H 8.602929 6.482397 6.750566 6.271754 7.023132 38 H 10.102015 8.285858 8.498006 8.240881 8.837176 39 H 8.649400 7.262919 6.890938 7.027851 7.146702 40 H 6.868014 5.128431 4.587421 4.570173 4.732197 41 H 3.896949 3.815970 2.739895 3.885546 3.850430 42 H 5.387529 6.113751 5.431597 6.151725 6.046775 43 H 4.924856 5.067196 4.687484 5.055710 5.311296 44 H 2.740431 1.086520 2.188041 2.815203 4.232193 45 H 3.328766 1.090163 2.176350 2.767265 4.204053 46 H 6.034091 4.230860 2.790638 2.170175 1.090559 47 H 6.801581 4.720501 3.515313 2.169513 1.092376 48 H 5.801140 4.248061 2.832636 2.174066 1.092671 16 17 18 19 20 16 C 0.000000 17 C 2.430228 0.000000 18 C 2.217503 1.362231 0.000000 19 C 7.736181 6.598738 5.705407 0.000000 20 C 3.581619 2.516323 1.465016 4.240703 0.000000 21 C 4.694871 2.998224 2.488127 3.744412 1.397261 22 C 5.952894 4.372837 3.759141 2.481867 2.415783 23 C 6.299569 5.173551 4.253250 1.452260 2.788483 24 C 5.516813 4.913153 3.749173 2.478548 2.418518 25 C 4.136941 3.733307 2.472184 3.736950 1.396978 26 C 3.846731 6.222896 5.716422 10.258159 6.716947 27 C 4.872495 7.227428 6.530941 10.502883 7.339572 28 C 6.124073 8.520152 7.886042 11.847696 8.724890 29 C 6.550752 8.958502 8.511527 12.885062 9.503639 30 C 5.829292 8.173839 7.907471 12.691623 9.035731 31 C 4.492684 6.818798 6.558540 11.450941 7.709339 32 H 6.812316 8.023674 7.127402 9.030703 7.232835 33 H 5.704415 7.621061 7.200819 11.318854 8.068298 34 H 2.445152 4.168506 3.144079 7.075225 3.742964 35 H 2.114477 4.269695 4.317177 9.790715 5.680874 36 H 3.491251 1.082115 2.208984 6.584713 2.918411 37 H 4.798729 2.715568 2.716322 4.611880 2.160311 38 H 6.844074 5.041404 4.637935 2.704249 3.404221 39 H 6.159708 5.851887 4.619674 2.701034 3.404147 40 H 3.756420 4.000721 2.669353 4.609610 2.145479 41 H 4.913401 7.144482 6.274240 9.750309 6.893851 42 H 7.612771 10.023012 9.587625 13.906263 10.575125 43 H 6.464350 8.725255 8.600850 13.581037 9.805036 44 H 3.357505 5.100391 4.950937 9.842825 6.065017 45 H 2.582037 3.926373 3.509975 8.093139 4.435140 46 H 2.767553 4.790151 4.171048 8.536154 5.056313 47 H 2.692940 4.494060 4.392538 9.413827 5.569930 48 H 3.433247 5.707941 5.385424 10.205773 6.497786 21 22 23 24 25 21 C 0.000000 22 C 1.384824 0.000000 23 C 2.418411 1.417694 0.000000 24 C 2.802982 2.449258 1.407959 0.000000 25 C 2.417358 2.795005 2.406422 1.381878 0.000000 26 C 7.974278 9.019319 8.973720 7.867596 6.665574 27 C 8.655542 9.566418 9.319437 8.100754 7.028286 28 C 10.043621 10.956709 10.687558 9.447564 8.397981 29 C 10.785279 11.799705 11.660005 10.474836 9.340724 30 C 10.251876 11.366236 11.390582 10.299603 9.074530 31 C 8.901117 10.038082 10.122087 9.082369 7.825633 32 H 8.004371 8.469969 8.207704 7.442934 6.927684 33 H 9.072685 10.050364 10.118289 9.216248 8.155896 34 H 5.057115 5.953065 5.798239 4.687349 3.506293 35 H 6.771908 8.042613 8.367128 7.506136 6.136025 36 H 2.897992 4.210439 5.235086 5.252239 4.256699 37 H 1.084391 2.132483 3.398919 3.887250 3.403963 38 H 2.151766 1.087976 2.178608 3.434959 3.882964 39 H 3.888518 3.433913 2.167328 1.085543 2.148433 40 H 3.393583 3.876068 3.388266 2.134206 1.081159 41 H 8.227287 9.021483 8.640406 7.370387 6.403442 42 H 11.863213 12.867738 12.700507 11.495284 10.382385 43 H 10.974232 12.141438 12.250493 11.205500 9.946311 44 H 7.003575 8.169094 8.496516 7.732347 6.499362 45 H 5.350716 6.453116 6.760466 6.053380 4.871173 46 H 6.409857 7.392098 7.252551 6.084556 4.867679 47 H 6.766793 7.916912 8.052867 7.074763 5.773074 48 H 7.799186 8.897891 8.880994 7.757388 6.487859 26 27 28 29 30 26 C 0.000000 27 C 1.392623 0.000000 28 C 2.409191 1.392109 0.000000 29 C 2.823939 2.432059 1.384901 0.000000 30 C 2.441583 2.785963 2.378953 1.385900 0.000000 31 C 1.395312 2.375888 2.716047 2.383951 1.377139 32 H 5.542838 5.472905 6.271668 7.051485 7.102935 33 H 3.059163 3.538165 3.920301 3.915688 3.476569 34 H 3.185686 3.617486 5.008586 5.876123 5.619774 35 H 2.744139 4.029188 4.977391 5.012437 4.048667 36 H 7.281063 8.305753 9.593723 10.002436 9.174359 37 H 8.271488 9.093113 10.465869 11.092395 10.435120 38 H 9.998876 10.590362 11.982198 12.795735 12.316783 39 H 8.095132 8.143181 9.437026 10.558166 10.524625 40 H 5.853875 6.103793 7.451005 8.441096 8.264666 41 H 2.146635 1.081454 2.151536 3.405843 3.867286 42 H 3.906603 3.408556 2.146655 1.082811 2.156796 43 H 3.408524 3.868106 3.373461 2.155618 1.082611 44 H 2.753163 3.990253 4.928286 4.981538 4.054426 45 H 3.461158 4.475463 5.702317 6.123801 5.426557 46 H 3.322124 3.679141 4.762474 5.445526 5.208320 47 H 3.995187 4.735981 5.644055 5.938537 5.364529 48 H 2.655088 3.195575 3.929592 4.219795 3.819307 31 32 33 34 35 31 C 0.000000 32 H 6.399198 0.000000 33 H 3.011882 4.151395 0.000000 34 H 4.417206 5.003930 4.933789 0.000000 35 H 2.787253 7.117311 4.723694 3.484524 0.000000 36 H 7.822352 8.841839 8.556356 5.208858 5.220418 37 H 9.063298 8.451209 9.239032 5.581707 6.784613 38 H 10.973726 9.229292 10.894262 6.977606 8.915939 39 H 9.383336 7.504778 9.500418 4.983585 8.042094 40 H 7.073510 6.563205 7.571179 2.739170 5.589656 41 H 3.365621 5.119839 4.110582 3.195359 4.528210 42 H 3.375616 7.819396 4.678019 6.931842 6.014582 43 H 2.130504 7.904371 4.001938 6.536153 4.512820 44 H 2.824676 5.148218 2.704312 3.613701 2.571865 45 H 4.111564 4.611413 3.814595 2.519800 3.074787 46 H 4.229772 7.384383 6.188051 2.674710 3.057759 47 H 4.390714 8.577904 6.760530 3.903759 2.507072 48 H 3.038419 7.814779 5.638638 3.755241 2.469338 36 37 38 39 40 36 H 0.000000 37 H 2.286997 0.000000 38 H 4.675128 2.461745 0.000000 39 H 6.264840 4.972783 4.333690 0.000000 40 H 4.725622 4.293751 4.964042 2.468856 0.000000 41 H 8.221948 8.776592 10.066657 7.309545 5.437315 42 H 11.062725 12.174679 13.868518 11.538213 9.463129 43 H 9.676916 11.073386 13.060564 11.483120 9.177283 44 H 5.996353 7.001755 8.974256 8.260211 6.071573 45 H 4.834427 5.446499 7.271232 6.634429 4.574598 46 H 5.801191 6.851034 8.423289 6.301436 3.978541 47 H 5.387763 6.960764 8.853766 7.480861 5.101189 48 H 6.708958 8.084243 9.893642 8.012426 5.640833 41 42 43 44 45 41 H 0.000000 42 H 4.291839 0.000000 43 H 4.949526 2.508814 0.000000 44 H 4.475502 5.977051 4.534952 0.000000 45 H 4.551164 7.179497 6.080693 1.769859 0.000000 46 H 3.543398 6.401780 6.033695 4.769624 4.421523 47 H 4.929618 6.850189 5.930803 4.911842 4.857501 48 H 3.575323 5.115525 4.509442 4.428869 4.761012 46 47 48 46 H 0.000000 47 H 1.773903 0.000000 48 H 1.772718 1.771493 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327529 0.0727920 0.0657110 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3129.5599764105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3129.5174234474 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.056161 0.013229 -0.016309 Rot= 0.999999 -0.000565 -0.000459 0.001411 Ang= -0.18 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 2319 2115. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3093 1622. Error on total polarization charges = 0.01040 SCF Done: E(RwB97XD) = -1794.99536752 A.U. after 12 cycles NFock= 12 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 0.000938311 -0.000540925 0.000255407 2 9 0.000358605 0.000551831 -0.000328881 3 9 0.005199457 -0.001623236 -0.003101079 4 8 0.005589334 0.004579783 -0.013612744 5 7 0.002182507 0.010769028 -0.008627091 6 7 0.006506430 0.004450672 -0.002106463 7 7 -0.004509154 -0.003519386 0.002025042 8 7 -0.002229839 -0.000473803 0.000556672 9 7 0.007295856 -0.003270876 0.005542089 10 6 0.004333844 -0.004047031 0.006996465 11 6 -0.009793239 -0.006592314 0.000440491 12 6 -0.000242213 -0.000562420 -0.001456351 13 6 -0.002895162 -0.000334498 -0.002045892 14 6 0.000672614 0.002437262 -0.001972630 15 6 -0.000260232 0.000047422 -0.000901971 16 6 -0.000780436 -0.000671598 0.001538347 17 6 -0.005165224 0.001456088 -0.000840702 18 6 -0.000437356 -0.000008142 0.001341142 19 6 -0.016393034 0.007710048 -0.012449948 20 6 0.001610600 -0.000610041 0.000423618 21 6 0.001678210 -0.001571370 0.003262546 22 6 0.012325311 -0.006001437 -0.003020678 23 6 -0.002043724 0.001574484 0.004459356 24 6 0.001049997 -0.001983513 0.011871607 25 6 0.000073386 0.000016686 -0.001342369 26 6 0.000488406 0.001372052 -0.000519567 27 6 0.000368895 0.001357780 -0.003875937 28 6 -0.005354163 -0.000024671 0.007607764 29 6 0.004036838 -0.001123561 -0.002458293 30 6 -0.002134834 0.002209141 -0.002900260 31 6 -0.002387883 -0.001072809 0.005853170 32 1 0.001116963 -0.000148434 0.000881416 33 1 0.001232943 -0.001064080 0.001940091 34 1 -0.001912702 -0.006626552 0.011438315 35 1 -0.000682234 0.000449617 0.000110602 36 1 0.000856343 0.000481483 -0.001650321 37 1 0.000267289 0.000157753 -0.000052816 38 1 0.001102532 -0.000004855 -0.002856745 39 1 -0.000889206 0.000523542 0.000660403 40 1 0.000010629 0.000234368 -0.001760095 41 1 0.000187824 -0.000265539 0.000230696 42 1 0.000246055 0.000005717 -0.000327417 43 1 -0.000560056 0.000339553 0.000123187 44 1 -0.002365352 0.001252594 -0.000388994 45 1 0.000577226 0.000643656 0.000365545 46 1 0.000938962 -0.000431803 0.000411432 47 1 -0.000043740 0.000017768 -0.000035755 48 1 -0.000165585 -0.000065438 0.000297596 ------------------------------------------------------------------- Cartesian Forces: Max 0.016393034 RMS 0.003944107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015156529 RMS 0.002577839 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 -- RFO/linear search Update second derivatives using D2CorX and points 120 121 122 123 124 125 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 126 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 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)= 0.02860539 RMS(Int)= 0.00010200 Iteration 2 RMS(Cart)= 0.00016915 RMS(Int)= 0.00001039 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27712 -0.00058 0.00000 -0.00191 -0.00192 3.27520 R2 3.25195 -0.00033 0.00000 -0.00110 -0.00110 3.25084 R3 2.56344 -0.00033 0.00000 -0.00107 -0.00107 2.56237 R4 2.52547 0.00626 0.00000 0.02066 0.02066 2.54613 R5 2.64384 0.00362 0.00000 0.01193 0.01193 2.65577 R6 1.81498 0.01333 0.00000 0.04397 0.04397 1.85894 R7 2.54400 0.00661 0.00000 0.02180 0.02183 2.56583 R8 2.56743 -0.01282 0.00000 -0.04229 -0.04231 2.52512 R9 2.73240 0.00074 0.00000 0.00243 0.00243 2.73483 R10 2.50392 -0.00635 0.00000 -0.02095 -0.02091 2.48300 R11 2.56326 0.00251 0.00000 0.00830 0.00829 2.57155 R12 2.49368 0.00200 0.00000 0.00661 0.00657 2.50025 R13 2.46108 0.00252 0.00000 0.00830 0.00830 2.46937 R14 2.59994 0.00344 0.00000 0.01135 0.01136 2.61130 R15 2.18437 0.00959 0.00000 0.03165 0.03165 2.21602 R16 2.03965 0.00138 0.00000 0.00454 0.00454 2.04419 R17 2.04887 -0.00250 0.00000 -0.00823 -0.00823 2.04063 R18 2.93329 0.00103 0.00000 0.00339 0.00339 2.93668 R19 2.05323 0.00266 0.00000 0.00877 0.00877 2.06199 R20 2.06011 0.00009 0.00000 0.00031 0.00031 2.06042 R21 2.96116 0.00092 0.00000 0.00303 0.00303 2.96419 R22 2.88222 0.00027 0.00000 0.00088 0.00088 2.88309 R23 2.89984 0.00049 0.00000 0.00162 0.00162 2.90146 R24 2.82942 0.00660 0.00000 0.02177 0.02177 2.85119 R25 2.06040 0.00077 0.00000 0.00253 0.00253 2.06293 R26 2.06086 0.00108 0.00000 0.00355 0.00355 2.06440 R27 2.06429 0.00002 0.00000 0.00007 0.00007 2.06436 R28 2.06485 -0.00031 0.00000 -0.00101 -0.00101 2.06384 R29 2.57424 0.00372 0.00000 0.01228 0.01228 2.58653 R30 2.04490 -0.00192 0.00000 -0.00632 -0.00632 2.03858 R31 2.76848 0.00834 0.00000 0.02750 0.02750 2.79598 R32 2.74437 -0.01217 0.00000 -0.04015 -0.04015 2.70422 R33 2.64044 0.00280 0.00000 0.00924 0.00925 2.64969 R34 2.63991 0.00150 0.00000 0.00494 0.00496 2.64486 R35 2.61694 0.00060 0.00000 0.00197 0.00197 2.61891 R36 2.04920 -0.00018 0.00000 -0.00059 -0.00059 2.04861 R37 2.67905 -0.01516 0.00000 -0.05000 -0.05002 2.62904 R38 2.05598 -0.00301 0.00000 -0.00994 -0.00994 2.04604 R39 2.66066 -0.00850 0.00000 -0.02805 -0.02806 2.63259 R40 2.61137 0.00419 0.00000 0.01381 0.01382 2.62519 R41 2.05138 -0.00120 0.00000 -0.00396 -0.00396 2.04742 R42 2.04309 0.00175 0.00000 0.00576 0.00576 2.04885 R43 2.63168 0.00039 0.00000 0.00128 0.00129 2.63296 R44 2.63676 0.00086 0.00000 0.00283 0.00283 2.63959 R45 2.63070 -0.00445 0.00000 -0.01467 -0.01468 2.61603 R46 2.04365 0.00038 0.00000 0.00124 0.00124 2.04489 R47 2.61708 -0.00004 0.00000 -0.00012 -0.00013 2.61695 R48 2.61897 0.00483 0.00000 0.01593 0.01593 2.63490 R49 2.04622 0.00034 0.00000 0.00111 0.00111 2.04733 R50 2.60242 0.00548 0.00000 0.01807 0.01807 2.62049 R51 2.04584 0.00055 0.00000 0.00182 0.00182 2.04766 A1 1.56029 0.00202 0.00000 0.00666 0.00664 1.56693 A2 1.86181 0.00134 0.00000 0.00443 0.00443 1.86624 A3 1.90680 0.00215 0.00000 0.00711 0.00711 1.91391 A4 2.11487 0.00031 0.00000 0.00102 0.00102 2.11589 A5 2.25959 -0.00247 0.00000 -0.00815 -0.00816 2.25144 A6 1.78384 0.00265 0.00000 0.00874 0.00882 1.79266 A7 1.77383 0.00581 0.00000 0.01917 0.01911 1.79294 A8 1.95052 0.00295 0.00000 0.00972 0.00972 1.96024 A9 2.02444 -0.00715 0.00000 -0.02360 -0.02358 2.00086 A10 2.11604 0.00319 0.00000 0.01052 0.01050 2.12654 A11 2.14269 0.00397 0.00000 0.01308 0.01307 2.15576 A12 1.93587 -0.00346 0.00000 -0.01142 -0.01147 1.92440 A13 2.13888 0.00130 0.00000 0.00428 0.00431 2.14319 A14 2.20843 0.00216 0.00000 0.00714 0.00716 2.21560 A15 1.94875 0.00094 0.00000 0.00310 0.00310 1.95185 A16 1.89750 0.00013 0.00000 0.00043 0.00043 1.89792 A17 1.86925 -0.00106 0.00000 -0.00348 -0.00349 1.86577 A18 1.93376 -0.00051 0.00000 -0.00167 -0.00167 1.93209 A19 1.91393 0.00045 0.00000 0.00148 0.00148 1.91541 A20 1.89891 0.00001 0.00000 0.00003 0.00003 1.89894 A21 1.90603 0.00222 0.00000 0.00731 0.00731 1.91334 A22 1.93122 0.00015 0.00000 0.00051 0.00053 1.93175 A23 1.87888 -0.00254 0.00000 -0.00839 -0.00838 1.87050 A24 1.92109 -0.00202 0.00000 -0.00666 -0.00665 1.91444 A25 1.91375 -0.00066 0.00000 -0.00219 -0.00217 1.91158 A26 1.91236 0.00284 0.00000 0.00938 0.00938 1.92175 A27 1.94884 -0.00170 0.00000 -0.00560 -0.00560 1.94325 A28 1.92006 0.00281 0.00000 0.00926 0.00926 1.92932 A29 1.88345 -0.00036 0.00000 -0.00119 -0.00119 1.88226 A30 1.91649 -0.00058 0.00000 -0.00192 -0.00191 1.91458 A31 1.89873 0.00099 0.00000 0.00325 0.00324 1.90198 A32 1.89511 -0.00117 0.00000 -0.00385 -0.00385 1.89126 A33 1.92649 -0.00041 0.00000 -0.00134 -0.00134 1.92514 A34 1.92370 0.00006 0.00000 0.00020 0.00020 1.92389 A35 1.92968 0.00004 0.00000 0.00013 0.00013 1.92981 A36 1.89728 0.00016 0.00000 0.00053 0.00053 1.89781 A37 1.89504 0.00022 0.00000 0.00071 0.00071 1.89575 A38 1.89081 -0.00006 0.00000 -0.00019 -0.00019 1.89063 A39 1.98891 -0.00223 0.00000 -0.00735 -0.00736 1.98154 A40 2.15443 -0.00257 0.00000 -0.00847 -0.00846 2.14597 A41 2.13971 0.00480 0.00000 0.01582 0.01583 2.15554 A42 1.92127 0.00100 0.00000 0.00329 0.00329 1.92457 A43 2.11112 -0.00064 0.00000 -0.00210 -0.00211 2.10901 A44 2.25043 -0.00036 0.00000 -0.00117 -0.00118 2.24926 A45 2.00372 -0.00373 0.00000 -0.01231 -0.01230 1.99143 A46 2.08514 0.00025 0.00000 0.00081 0.00081 2.08595 A47 2.19413 0.00349 0.00000 0.01150 0.01149 2.20562 A48 2.10718 0.00306 0.00000 0.01009 0.01008 2.11726 A49 2.08519 0.00191 0.00000 0.00632 0.00630 2.09149 A50 2.09079 -0.00497 0.00000 -0.01640 -0.01637 2.07441 A51 2.10366 0.00087 0.00000 0.00286 0.00288 2.10654 A52 2.10338 -0.00045 0.00000 -0.00147 -0.00148 2.10190 A53 2.07609 -0.00042 0.00000 -0.00140 -0.00141 2.07469 A54 2.08205 0.00203 0.00000 0.00670 0.00668 2.08873 A55 2.10285 -0.00043 0.00000 -0.00140 -0.00140 2.10146 A56 2.09828 -0.00161 0.00000 -0.00530 -0.00529 2.09299 A57 2.08932 -0.00119 0.00000 -0.00394 -0.00392 2.08540 A58 2.09639 -0.00072 0.00000 -0.00239 -0.00237 2.09402 A59 2.09747 0.00192 0.00000 0.00632 0.00630 2.10376 A60 2.08059 0.00186 0.00000 0.00612 0.00611 2.08670 A61 2.09748 -0.00114 0.00000 -0.00377 -0.00376 2.09372 A62 2.10508 -0.00071 0.00000 -0.00235 -0.00235 2.10274 A63 2.11172 -0.00170 0.00000 -0.00561 -0.00559 2.10613 A64 2.08383 0.00052 0.00000 0.00171 0.00170 2.08553 A65 2.08757 0.00118 0.00000 0.00390 0.00389 2.09146 A66 2.11053 -0.00439 0.00000 -0.01449 -0.01450 2.09603 A67 2.13202 0.00346 0.00000 0.01140 0.01140 2.14342 A68 2.04036 0.00093 0.00000 0.00308 0.00309 2.04345 A69 2.09087 0.00185 0.00000 0.00611 0.00611 2.09698 A70 2.09173 -0.00104 0.00000 -0.00345 -0.00344 2.08828 A71 2.10058 -0.00081 0.00000 -0.00267 -0.00267 2.09791 A72 2.07089 -0.00068 0.00000 -0.00223 -0.00223 2.06866 A73 2.07819 -0.00003 0.00000 -0.00011 -0.00010 2.07809 A74 2.13411 0.00071 0.00000 0.00234 0.00233 2.13644 A75 2.06498 -0.00043 0.00000 -0.00140 -0.00142 2.06357 A76 2.10138 -0.00003 0.00000 -0.00009 -0.00008 2.10130 A77 2.11682 0.00045 0.00000 0.00149 0.00150 2.11832 A78 2.08156 -0.00062 0.00000 -0.00204 -0.00204 2.07952 A79 2.11512 0.00068 0.00000 0.00225 0.00225 2.11737 A80 2.08651 -0.00006 0.00000 -0.00021 -0.00021 2.08630 A81 2.08004 0.00175 0.00000 0.00577 0.00577 2.08581 A82 2.04866 0.00070 0.00000 0.00230 0.00230 2.05095 A83 2.15448 -0.00245 0.00000 -0.00808 -0.00807 2.14641 A84 3.12072 0.00179 0.00000 0.00589 0.00589 3.12661 A85 3.18050 -0.00248 0.00000 -0.00818 -0.00818 3.17232 D1 -0.00450 0.00025 0.00000 0.00083 0.00082 -0.00367 D2 3.11963 0.00032 0.00000 0.00107 0.00107 3.12070 D3 0.00894 -0.00006 0.00000 -0.00020 -0.00020 0.00874 D4 -3.10616 -0.00017 0.00000 -0.00055 -0.00055 -3.10671 D5 1.26244 0.00030 0.00000 0.00100 0.00101 1.26345 D6 -0.85480 0.00127 0.00000 0.00418 0.00418 -0.85063 D7 -2.94411 -0.00072 0.00000 -0.00237 -0.00237 -2.94648 D8 0.00039 0.00031 0.00000 0.00101 0.00102 0.00141 D9 3.08135 0.00011 0.00000 0.00036 0.00037 3.08172 D10 -0.00017 -0.00037 0.00000 -0.00122 -0.00122 -0.00139 D11 -3.14089 -0.00003 0.00000 -0.00011 -0.00011 -3.14100 D12 -3.07455 -0.00030 0.00000 -0.00100 -0.00099 -3.07554 D13 0.06792 0.00003 0.00000 0.00011 0.00012 0.06803 D14 -1.58141 -0.00013 0.00000 -0.00044 -0.00044 -1.58184 D15 2.56307 -0.00020 0.00000 -0.00066 -0.00066 2.56241 D16 0.51401 0.00029 0.00000 0.00097 0.00096 0.51497 D17 1.48601 -0.00017 0.00000 -0.00054 -0.00054 1.48547 D18 -0.65270 -0.00023 0.00000 -0.00077 -0.00077 -0.65347 D19 -2.70176 0.00026 0.00000 0.00086 0.00086 -2.70090 D20 -0.00052 -0.00015 0.00000 -0.00051 -0.00050 -0.00102 D21 3.13433 -0.00017 0.00000 -0.00056 -0.00055 3.13378 D22 0.00042 -0.00006 0.00000 -0.00019 -0.00019 0.00023 D23 -3.13432 -0.00004 0.00000 -0.00013 -0.00012 -3.13444 D24 -0.00013 0.00025 0.00000 0.00083 0.00084 0.00071 D25 3.14055 -0.00010 0.00000 -0.00034 -0.00033 3.14022 D26 -0.00130 -0.00036 0.00000 -0.00118 -0.00118 -0.00248 D27 -3.12559 -0.00035 0.00000 -0.00115 -0.00115 -3.12674 D28 0.00864 0.00028 0.00000 0.00093 0.00093 0.00957 D29 3.13017 0.00045 0.00000 0.00149 0.00149 3.13166 D30 0.95919 -0.00108 0.00000 -0.00357 -0.00357 0.95562 D31 3.08257 -0.00074 0.00000 -0.00245 -0.00246 3.08011 D32 -1.09565 0.00108 0.00000 0.00357 0.00358 -1.09207 D33 3.07701 -0.00062 0.00000 -0.00206 -0.00206 3.07495 D34 -1.08280 -0.00029 0.00000 -0.00094 -0.00095 -1.08375 D35 1.02217 0.00154 0.00000 0.00508 0.00508 1.02725 D36 -1.10977 -0.00064 0.00000 -0.00212 -0.00212 -1.11190 D37 1.01361 -0.00031 0.00000 -0.00101 -0.00101 1.01259 D38 3.11858 0.00152 0.00000 0.00502 0.00502 3.12360 D39 -1.05194 0.00131 0.00000 0.00432 0.00433 -1.04762 D40 1.08059 0.00138 0.00000 0.00454 0.00453 1.08512 D41 -3.13782 0.00134 0.00000 0.00442 0.00442 -3.13340 D42 3.12293 -0.00024 0.00000 -0.00078 -0.00078 3.12214 D43 -1.02773 -0.00017 0.00000 -0.00057 -0.00058 -1.02830 D44 1.03705 -0.00021 0.00000 -0.00068 -0.00069 1.03637 D45 1.01712 0.00005 0.00000 0.00015 0.00017 1.01729 D46 -3.13353 0.00011 0.00000 0.00037 0.00037 -3.13315 D47 -1.06875 0.00008 0.00000 0.00025 0.00026 -1.06848 D48 -0.03477 0.00018 0.00000 0.00058 0.00057 -0.03421 D49 3.13265 0.00037 0.00000 0.00122 0.00120 3.13385 D50 2.03692 0.00099 0.00000 0.00326 0.00327 2.04019 D51 -1.07884 0.00118 0.00000 0.00390 0.00390 -1.07494 D52 -2.13601 -0.00013 0.00000 -0.00043 -0.00042 -2.13643 D53 1.03141 0.00006 0.00000 0.00021 0.00022 1.03163 D54 1.00676 0.00095 0.00000 0.00315 0.00315 1.00991 D55 3.10280 0.00093 0.00000 0.00307 0.00307 3.10587 D56 -1.09035 0.00092 0.00000 0.00305 0.00305 -1.08730 D57 -1.12782 -0.00106 0.00000 -0.00350 -0.00350 -1.13132 D58 0.96822 -0.00108 0.00000 -0.00357 -0.00358 0.96464 D59 3.05825 -0.00109 0.00000 -0.00360 -0.00360 3.05465 D60 3.08358 0.00011 0.00000 0.00035 0.00035 3.08393 D61 -1.10357 0.00008 0.00000 0.00027 0.00027 -1.10330 D62 0.98647 0.00008 0.00000 0.00025 0.00025 0.98672 D63 2.35911 0.00034 0.00000 0.00111 0.00110 2.36021 D64 -0.80143 0.00034 0.00000 0.00112 0.00111 -0.80032 D65 -1.77249 -0.00031 0.00000 -0.00102 -0.00102 -1.77351 D66 1.35016 -0.00031 0.00000 -0.00101 -0.00101 1.34915 D67 0.30153 -0.00015 0.00000 -0.00049 -0.00048 0.30104 D68 -2.85901 -0.00015 0.00000 -0.00048 -0.00048 -2.85949 D69 -0.01183 -0.00008 0.00000 -0.00027 -0.00027 -0.01210 D70 -3.13190 -0.00021 0.00000 -0.00071 -0.00071 -3.13261 D71 3.10056 0.00003 0.00000 0.00010 0.00010 3.10066 D72 -0.01952 -0.00010 0.00000 -0.00034 -0.00033 -0.01985 D73 2.84487 -0.00027 0.00000 -0.00090 -0.00091 2.84396 D74 -0.30527 -0.00008 0.00000 -0.00026 -0.00026 -0.30553 D75 -0.31916 -0.00018 0.00000 -0.00059 -0.00059 -0.31975 D76 2.81389 0.00002 0.00000 0.00005 0.00006 2.81395 D77 3.11768 0.00029 0.00000 0.00095 0.00095 3.11864 D78 -0.03451 0.00004 0.00000 0.00012 0.00012 -0.03439 D79 -0.01534 0.00006 0.00000 0.00020 0.00020 -0.01514 D80 3.11565 -0.00019 0.00000 -0.00063 -0.00063 3.11502 D81 -3.12173 -0.00029 0.00000 -0.00095 -0.00095 -3.12267 D82 0.00777 -0.00016 0.00000 -0.00052 -0.00052 0.00725 D83 0.01141 -0.00006 0.00000 -0.00018 -0.00019 0.01122 D84 3.14090 0.00007 0.00000 0.00024 0.00024 3.14114 D85 0.00853 -0.00002 0.00000 -0.00007 -0.00007 0.00846 D86 -3.13717 -0.00017 0.00000 -0.00057 -0.00057 -3.13774 D87 -3.12262 0.00023 0.00000 0.00075 0.00075 -3.12187 D88 0.01486 0.00007 0.00000 0.00025 0.00025 0.01511 D89 -3.13664 -0.00010 0.00000 -0.00035 -0.00035 -3.13698 D90 0.00221 0.00004 0.00000 0.00014 0.00014 0.00235 D91 0.00905 0.00004 0.00000 0.00015 0.00015 0.00920 D92 -3.13529 0.00019 0.00000 0.00063 0.00063 -3.13465 D93 3.13275 0.00011 0.00000 0.00037 0.00036 3.13311 D94 -0.00106 0.00000 0.00000 0.00001 0.00001 -0.00105 D95 -0.00609 -0.00004 0.00000 -0.00012 -0.00012 -0.00621 D96 -3.13990 -0.00014 0.00000 -0.00047 -0.00047 -3.14037 D97 -0.00073 0.00001 0.00000 0.00003 0.00003 -0.00070 D98 -3.13020 -0.00012 0.00000 -0.00039 -0.00039 -3.13059 D99 3.13304 0.00011 0.00000 0.00037 0.00038 3.13342 D100 0.00358 -0.00001 0.00000 -0.00004 -0.00004 0.00354 D101 -3.11854 0.00005 0.00000 0.00017 0.00017 -3.11837 D102 0.01929 0.00012 0.00000 0.00040 0.00039 0.01968 D103 -0.00147 -0.00009 0.00000 -0.00029 -0.00029 -0.00176 D104 3.13636 -0.00002 0.00000 -0.00007 -0.00007 3.13629 D105 -0.01675 0.00016 0.00000 0.00052 0.00052 -0.01623 D106 3.11966 -0.00022 0.00000 -0.00071 -0.00072 3.11894 D107 -3.13349 0.00042 0.00000 0.00139 0.00139 -3.13210 D108 0.00291 0.00005 0.00000 0.00016 0.00016 0.00307 D109 3.13923 0.00006 0.00000 0.00019 0.00019 3.13942 D110 -0.00057 0.00006 0.00000 0.00020 0.00020 -0.00037 D111 0.00142 -0.00001 0.00000 -0.00003 -0.00003 0.00139 D112 -3.13838 -0.00001 0.00000 -0.00002 -0.00002 -3.13840 D113 -3.13849 0.00001 0.00000 0.00003 0.00003 -3.13846 D114 0.00228 -0.00005 0.00000 -0.00015 -0.00015 0.00213 D115 0.00131 0.00000 0.00000 0.00001 0.00001 0.00132 D116 -3.14111 -0.00005 0.00000 -0.00016 -0.00016 -3.14127 D117 0.00006 -0.00004 0.00000 -0.00014 -0.00013 -0.00008 D118 -3.14099 -0.00015 0.00000 -0.00049 -0.00049 -3.14148 D119 -3.14071 0.00001 0.00000 0.00005 0.00005 -3.14066 D120 0.00143 -0.00009 0.00000 -0.00030 -0.00031 0.00113 D121 3.13427 -0.00035 0.00000 -0.00114 -0.00114 3.13312 D122 -0.00223 0.00002 0.00000 0.00006 0.00006 -0.00217 D123 -0.00786 -0.00024 0.00000 -0.00080 -0.00080 -0.00866 D124 3.13883 0.00012 0.00000 0.00041 0.00041 3.13924 Item Value Threshold Converged? Maximum Force 0.015157 0.000002 NO RMS Force 0.002578 0.000001 NO Maximum Displacement 0.114829 0.000006 NO RMS Displacement 0.028596 0.000004 NO Predicted change in Energy=-1.066481D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.970405 7.956629 6.695892 2 9 0 -2.027945 10.792564 2.806748 3 9 0 2.423447 9.459340 0.001559 4 8 0 1.096078 8.441641 4.482244 5 7 0 1.106694 11.224848 5.059847 6 7 0 2.154245 10.984964 5.889697 7 7 0 2.667712 12.605201 4.413082 8 7 0 -0.490152 7.379953 6.506605 9 7 0 3.707664 4.111543 12.003180 10 6 0 3.061277 11.834697 5.463425 11 6 0 1.431952 12.187416 4.191980 12 6 0 -0.105739 10.438245 5.135224 13 6 0 -0.051330 9.201105 4.196337 14 6 0 -1.347717 8.338111 4.383619 15 6 0 -1.346079 7.117870 3.451729 16 6 0 -1.478786 7.883642 5.816347 17 6 0 -2.191414 7.258880 8.061781 18 6 0 -0.871260 7.024741 7.786471 19 6 0 2.950948 4.635355 11.276439 20 6 0 0.123280 6.425047 8.703194 21 6 0 -0.098494 6.374535 10.086778 22 6 0 0.829463 5.785585 10.930969 23 6 0 1.998184 5.247581 10.401672 24 6 0 2.243750 5.298829 9.031335 25 6 0 1.308207 5.886180 8.188943 26 6 0 0.065110 9.665153 2.747625 27 6 0 1.195852 9.343561 1.999762 28 6 0 1.315095 9.787320 0.693906 29 6 0 0.340079 10.554617 0.078798 30 6 0 -0.798013 10.887108 0.812521 31 6 0 -0.912295 10.441502 2.120694 32 1 0 4.036432 11.908232 5.925837 33 1 0 0.751519 12.545823 3.433927 34 1 0 0.937075 7.996103 5.344739 35 1 0 -2.206389 8.967647 4.142621 36 1 0 -2.743811 7.042622 8.962801 37 1 0 -0.995989 6.806106 10.515118 38 1 0 0.651757 5.746015 11.998270 39 1 0 3.156508 4.875913 8.629003 40 1 0 1.490092 5.919319 7.120616 41 1 0 1.981389 8.748088 2.446203 42 1 0 0.467031 10.884209 -0.945412 43 1 0 -1.591823 11.484966 0.380589 44 1 0 -0.954070 11.076610 4.883324 45 1 0 -0.207395 10.110945 6.170287 46 1 0 -0.462445 6.502203 3.634924 47 1 0 -2.238173 6.510938 3.622496 48 1 0 -1.340479 7.433504 2.406212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904711 0.000000 3 F 8.727306 5.427842 0.000000 4 O 4.655293 4.253663 4.782693 0.000000 5 N 5.475457 3.884493 5.516986 2.842530 0.000000 6 N 6.006896 5.199260 6.088527 3.093401 1.357777 7 N 7.655638 5.283479 5.423803 4.450847 2.181846 8 N 2.553437 5.263046 7.424858 2.782327 4.407521 9 N 9.356741 12.732149 13.201782 9.062814 10.274922 10 C 7.275958 5.834737 5.990085 4.041973 2.086908 11 C 6.599233 3.979368 5.097558 3.771988 1.336235 12 C 4.098831 3.040102 5.805993 2.420160 1.447211 13 C 4.039492 2.893217 4.877229 1.405373 2.486405 14 C 2.850482 2.995592 5.889082 2.447975 3.848983 15 C 3.723781 3.792666 5.620985 2.962847 5.046723 16 C 1.733162 4.221503 7.177883 2.953155 4.291929 17 C 1.720272 6.334746 9.544954 5.001961 5.968084 18 C 2.542477 6.350752 8.797001 4.098285 5.384021 19 C 8.189914 11.594665 12.274852 8.005588 9.244928 20 C 3.993231 7.646636 9.498218 4.778013 6.105667 21 C 4.716885 8.731586 10.843793 6.091858 7.088586 22 C 6.090017 9.961806 11.639986 6.979382 8.008278 23 C 6.764512 10.229341 11.228629 6.786416 8.065828 24 C 6.301239 9.336701 9.943792 5.647004 7.223802 25 C 4.982217 8.010651 9.002471 4.507216 6.191383 26 C 5.265188 2.378115 3.625602 2.359826 2.977233 27 C 6.429223 3.625425 2.348023 2.643129 3.593231 28 C 7.598734 4.080507 1.347353 4.026205 4.601235 29 C 7.841860 3.620203 2.354999 4.942321 5.084069 30 C 6.922502 2.344912 3.615797 4.799454 4.667093 31 C 5.598468 1.355946 4.072168 3.689163 3.650831 32 H 8.081084 6.910145 6.610285 4.769370 3.130546 33 H 6.749358 3.345548 4.909467 4.249941 2.124792 34 H 4.134679 4.801347 5.735847 0.983709 3.245725 35 H 2.850451 2.268638 6.231014 3.361296 4.112515 36 H 2.454716 7.243722 10.622850 6.064437 6.895684 37 H 4.450675 8.739321 11.369569 6.591455 7.328474 38 H 6.791324 10.822778 12.682615 7.997154 8.852474 39 H 7.125083 9.786929 9.796835 5.844263 7.566346 40 H 4.922099 7.398281 8.005240 3.671289 5.704595 41 H 6.573167 4.514935 2.584100 2.241239 3.705478 42 H 8.875596 4.506885 2.598956 5.985089 6.048830 43 H 7.364285 2.560444 4.513227 5.771500 5.407876 44 H 4.133436 2.355006 6.152626 3.362593 2.073616 45 H 3.542818 3.884894 6.737887 2.708340 2.049558 46 H 4.216010 4.641537 5.502215 2.628377 5.176483 47 H 3.474471 4.363710 6.598103 3.947660 5.956095 48 H 4.618622 3.452002 4.904437 3.356049 5.234953 6 7 8 9 10 6 N 0.000000 7 N 2.251489 0.000000 8 N 4.513260 6.454312 0.000000 9 N 9.329078 11.438239 7.649608 0.000000 10 C 1.313948 1.360805 5.791857 10.140676 0.000000 11 C 2.202235 1.323077 5.671303 11.463570 2.096588 12 C 2.444516 3.592939 3.373664 10.086527 3.476749 13 C 3.303662 4.362114 2.974306 10.048904 4.269618 14 C 4.640888 5.859402 2.482046 10.073652 5.729862 15 C 5.757636 6.866259 3.183326 10.378132 6.761668 16 C 4.777290 6.438611 1.306735 8.910943 6.028894 17 C 6.122614 8.093655 2.308143 7.761410 7.435073 18 C 5.332429 7.419272 1.381838 6.872692 6.633028 19 C 8.364763 10.521612 6.490401 1.172668 9.253854 20 C 5.730046 7.941882 2.472478 5.393516 6.956453 21 C 6.629206 8.869268 3.739238 4.824995 7.821311 22 C 7.362270 9.610888 4.884506 3.498013 8.453803 23 C 7.300674 9.510313 5.090224 2.603408 8.300997 24 C 6.496925 8.653963 4.263750 3.519169 7.491055 25 C 5.656847 7.826277 2.880228 4.843050 6.773962 26 C 3.997374 4.265110 4.434003 11.391930 4.589063 27 C 4.329471 4.316107 5.197114 11.565101 4.656450 28 C 5.397663 4.858219 6.545364 12.877830 5.476241 29 C 6.102700 5.329990 7.216957 13.965841 6.167474 30 C 5.873935 5.284612 6.694587 13.836193 6.117430 31 C 4.889213 4.770019 5.365398 12.612531 5.376255 32 H 2.096750 2.155827 6.429041 9.890933 1.081740 33 H 3.230283 2.152688 6.137533 12.381760 3.155875 34 H 3.272885 5.010676 1.940760 8.191508 4.388750 35 H 5.112433 6.087840 3.324855 10.970240 6.141074 36 H 6.998356 8.995932 3.350474 7.710815 8.301124 37 H 6.984365 9.180797 4.080852 5.621330 8.201691 38 H 8.186496 10.423415 5.842268 3.465558 9.251056 39 H 6.769701 8.817869 4.906417 3.503298 7.645563 40 H 5.255190 7.308799 2.536105 5.659073 6.340867 41 H 4.109884 4.383716 4.946430 10.761663 4.449375 42 H 7.040991 6.043034 8.290269 14.967857 6.979020 43 H 6.680816 5.971563 7.456063 14.749121 6.899918 44 H 3.268457 3.959169 4.063931 10.997103 4.127253 45 H 2.533769 4.192293 2.766112 9.238136 3.762338 46 H 5.659171 6.902897 3.002959 9.650532 6.647971 47 H 6.667117 7.863382 3.482650 10.552059 7.734055 48 H 6.079526 6.843944 4.187977 11.341119 6.934876 11 12 13 14 15 11 C 0.000000 12 C 2.512728 0.000000 13 C 3.334397 1.554023 0.000000 14 C 4.751888 2.553034 1.568583 0.000000 15 C 5.828012 3.923964 2.563334 1.535386 0.000000 16 C 5.443660 2.979125 2.529382 1.508784 2.489064 17 C 7.238412 4.798243 4.826371 3.924976 4.689036 18 C 6.699132 4.389436 4.277606 3.678499 4.361664 19 C 10.465683 8.985065 8.943578 8.927479 9.265711 20 C 7.434283 5.374813 5.296107 4.947967 5.496991 21 C 8.419055 6.405597 6.533683 6.159725 6.792120 22 C 9.314527 7.490828 7.602424 7.356854 7.902342 23 C 9.329642 7.687975 7.637869 7.547410 7.936233 24 C 8.457601 6.863919 6.623622 6.613406 6.879520 25 C 7.463016 5.660896 5.364510 5.248465 5.568078 26 C 3.211889 2.515450 1.525668 2.536454 2.995975 27 C 3.598483 3.567015 2.529959 3.628147 3.677406 28 C 4.243895 4.708267 3.804968 4.775433 4.670481 29 C 4.558124 5.077376 4.351933 5.127674 5.102060 30 C 4.252563 4.400737 3.853615 4.421798 4.633891 31 C 3.582449 3.120567 2.566737 3.120044 3.606432 32 H 3.141261 4.465816 5.198991 6.641782 7.618412 33 H 1.079857 2.840984 3.523206 4.797244 5.819184 34 H 4.375028 2.663722 1.935924 2.502198 3.093149 35 H 4.858690 2.749663 2.168333 1.091656 2.153866 36 H 8.164964 5.756737 5.884529 4.959463 5.686056 37 H 8.650750 6.551964 6.823151 6.329773 7.078928 38 H 10.150789 8.348187 8.561667 8.288532 8.883507 39 H 8.724641 7.334050 6.974672 7.092119 7.218299 40 H 6.918767 5.187403 4.658059 4.625459 4.789689 41 H 3.895972 3.800470 2.720320 3.873579 3.839367 42 H 5.387227 6.123813 5.434990 6.178552 6.066920 43 H 4.915624 5.090248 4.706280 5.097699 5.344513 44 H 2.721203 1.091160 2.191897 2.811413 4.227855 45 H 3.303467 1.090328 2.179139 2.763233 4.200673 46 H 6.018364 4.227359 2.787161 2.171361 1.092435 47 H 6.783549 4.717983 3.514054 2.170434 1.092411 48 H 5.785761 4.242707 2.826812 2.174513 1.092137 16 17 18 19 20 16 C 0.000000 17 C 2.437240 0.000000 18 C 2.233425 1.368730 0.000000 19 C 7.745097 6.607632 5.700729 0.000000 20 C 3.609432 2.542537 1.479569 4.221409 0.000000 21 C 4.734891 3.043516 2.512239 3.706635 1.402155 22 C 5.990761 4.419111 3.783627 2.437843 2.422930 23 C 6.329562 5.203186 4.269811 1.431012 2.790434 24 C 5.556500 4.944949 3.772499 2.445571 2.423311 25 C 4.169700 3.761359 2.491663 3.714269 1.399602 26 C 3.869683 6.254782 5.765287 10.313466 6.780152 27 C 4.883787 7.250347 6.567791 10.550085 7.389461 28 C 6.137521 8.542493 7.919373 11.883129 8.767782 29 C 6.584971 8.999909 8.563620 12.932187 9.564547 30 C 5.875588 8.225410 7.972404 12.752752 9.111613 31 C 4.530056 6.860156 6.616417 11.509286 7.780336 32 H 6.828393 8.060075 7.169093 9.094062 7.286411 33 H 5.690880 7.617720 7.215290 11.354206 8.100849 34 H 2.464031 4.208712 3.189933 7.108823 3.796011 35 H 2.122694 4.275503 4.339942 9.811128 5.717605 36 H 3.493962 1.078771 2.211452 6.601374 2.944318 37 H 4.844855 2.766389 2.740232 4.568379 2.163570 38 H 6.879305 5.086092 4.657679 2.653467 3.405568 39 H 6.200277 5.882223 4.642224 2.666278 3.406728 40 H 3.791296 4.029107 2.690967 4.588412 2.151393 41 H 4.906930 7.152954 6.294919 9.789162 6.928133 42 H 7.649248 10.066770 9.640140 13.949611 10.634749 43 H 6.521486 8.787493 8.675247 13.648205 9.889900 44 H 3.367626 5.119441 4.985255 9.879821 6.114666 45 H 2.588935 3.955800 3.546466 8.125885 4.484507 46 H 2.774875 4.812375 4.204226 8.574912 5.102586 47 H 2.697030 4.502094 4.412611 9.435446 5.603333 48 H 3.442496 5.721892 5.416129 10.243384 6.543055 21 22 23 24 25 21 C 0.000000 22 C 1.385867 0.000000 23 C 2.401093 1.391227 0.000000 24 C 2.785178 2.417799 1.393109 0.000000 25 C 2.412277 2.785323 2.404173 1.389190 0.000000 26 C 8.044755 9.088586 9.046334 7.955895 6.740464 27 C 8.711502 9.620805 9.381518 8.179301 7.090279 28 C 10.093135 11.002145 10.738555 9.514288 8.449528 29 C 10.854727 11.863928 11.725002 10.554393 9.407764 30 C 10.337528 11.448022 11.470606 10.393753 9.157349 31 C 8.981146 10.115940 10.199133 9.174131 7.906025 32 H 8.064295 8.533628 8.279604 7.519444 6.987845 33 H 9.114151 10.095174 10.167005 9.277751 8.201886 34 H 5.117501 6.008655 5.852598 4.751177 3.560759 35 H 6.819124 8.088485 8.407916 7.560654 6.182277 36 H 2.950825 4.268737 5.270583 5.284059 4.284282 37 H 1.084078 2.132292 3.377417 3.869032 3.400982 38 H 2.147491 1.082717 2.147190 3.396634 3.868016 39 H 3.868594 3.397307 2.149932 1.083447 2.151862 40 H 3.395430 3.869510 3.387436 2.145660 1.084206 41 H 8.266684 9.060609 8.691567 7.438427 6.451570 42 H 11.931730 12.929646 12.762144 11.571028 10.446258 43 H 11.070530 12.233401 12.337554 11.305544 10.036283 44 H 7.065229 8.231036 8.552518 7.798386 6.556339 45 H 5.414011 6.515206 6.813333 6.111479 4.921449 46 H 6.463372 7.444115 7.308738 6.155717 4.924812 47 H 6.810563 7.959291 8.093209 7.128281 5.815460 48 H 7.852073 8.949625 8.936013 7.829164 6.545971 26 27 28 29 30 26 C 0.000000 27 C 1.393305 0.000000 28 C 2.407312 1.384342 0.000000 29 C 2.826552 2.426749 1.384831 0.000000 30 C 2.445973 2.787037 2.385126 1.394329 0.000000 31 C 1.396812 2.379997 2.724875 2.398036 1.386701 32 H 5.559122 5.482746 6.267140 7.048629 7.110594 33 H 3.039807 3.536770 3.928698 3.923146 3.467586 34 H 3.207967 3.615450 4.998160 5.884942 5.648844 35 H 2.755401 4.038365 4.996633 5.051497 4.093582 36 H 7.307264 8.324612 9.611592 10.038426 9.219179 37 H 8.344700 9.151728 10.520691 11.169297 10.527780 38 H 10.063708 10.639950 12.023344 12.856656 12.395711 39 H 8.190493 8.231093 9.512019 10.643588 10.624034 40 H 5.931685 6.167264 7.502977 8.508568 8.349037 41 H 2.145691 1.082111 2.143477 3.400302 3.869031 42 H 3.909752 3.402768 2.147031 1.083399 2.165796 43 H 3.414676 3.870203 3.380879 2.165380 1.083575 44 H 2.755385 3.992562 4.935848 5.003075 4.078198 45 H 3.462312 4.466683 5.693282 6.132113 5.445816 46 H 3.327140 3.673828 4.754075 5.450884 5.225510 47 H 4.002447 4.738095 5.651286 5.962929 5.396377 48 H 2.659417 3.201014 3.940116 4.240575 3.842069 31 32 33 34 35 31 C 0.000000 32 H 6.412512 0.000000 33 H 2.986808 4.172145 0.000000 34 H 4.449114 5.024783 4.938177 0.000000 35 H 2.816933 7.127392 4.696255 3.502906 0.000000 36 H 7.856288 8.880823 8.548158 5.248659 5.218111 37 H 9.148194 8.509904 9.281240 5.646737 6.837108 38 H 11.048093 9.289962 10.935965 7.029493 8.958746 39 H 9.480983 7.585176 9.570806 5.044588 8.101271 40 H 7.156873 6.616527 7.618906 2.787938 5.641341 41 H 3.368533 5.130065 4.112295 3.171370 4.523663 42 H 3.391096 7.810461 4.692600 6.937442 6.058750 43 H 2.139753 7.912408 3.992436 6.573453 4.568092 44 H 2.835001 5.165611 2.677381 3.644017 2.562161 45 H 4.123755 4.615200 3.786267 2.542420 3.068312 46 H 4.244212 7.396846 6.167613 2.667182 3.062272 47 H 4.411655 8.591091 6.737482 3.905642 2.511366 48 H 3.051707 7.830845 5.618582 3.760148 2.473562 36 37 38 39 40 36 H 0.000000 37 H 2.349577 0.000000 38 H 4.735520 2.457356 0.000000 39 H 6.294428 4.952404 4.287518 0.000000 40 H 4.751988 4.299957 4.952206 2.478078 0.000000 41 H 8.228134 8.817226 10.100612 7.389295 5.485750 42 H 11.101350 12.252146 13.927457 11.619051 9.526678 43 H 9.732207 11.178346 13.150655 11.587173 9.268365 44 H 6.009856 7.067961 9.034179 8.329203 6.130013 45 H 4.862730 5.515559 7.331858 6.690792 4.621073 46 H 5.820907 6.907539 8.471058 6.378281 4.037599 47 H 5.390474 7.009877 8.893278 7.539298 5.146535 48 H 6.716472 8.140434 9.941037 8.092423 5.703552 41 42 43 44 45 41 H 0.000000 42 H 4.284780 0.000000 43 H 4.952283 2.521521 0.000000 44 H 4.469731 6.002558 4.565972 0.000000 45 H 4.529565 7.189295 6.109434 1.773784 0.000000 46 H 3.525533 6.406667 6.057567 4.767116 4.417707 47 H 4.918660 6.878184 5.972327 4.907543 4.855446 48 H 3.572750 5.138856 4.536591 4.422400 4.756137 46 47 48 46 H 0.000000 47 H 1.775794 0.000000 48 H 1.774261 1.770969 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326190 0.0719148 0.0650404 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.5414962876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3120.4991391140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.002530 -0.000952 0.002120 Rot= 1.000000 0.000114 0.000127 -0.000027 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2351 68. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2600 486. Error on total polarization charges = 0.01039 SCF Done: E(RwB97XD) = -1794.99637969 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 0.000151746 -0.000445675 0.000777868 2 9 0.001317423 -0.000371350 -0.000351832 3 9 -0.001853468 0.000595734 0.000936985 4 8 -0.001899911 -0.003644376 0.007362370 5 7 0.000612369 -0.005240045 0.007151217 6 7 -0.006822542 -0.005628096 0.001707374 7 7 0.001577386 0.003210970 -0.002027969 8 7 -0.001482710 0.000583900 -0.001056882 9 7 -0.018379612 0.014125716 -0.018679000 10 6 -0.000626988 0.004023408 -0.004612307 11 6 0.005680742 0.003242646 -0.001479127 12 6 -0.000204912 -0.000644645 -0.000513596 13 6 -0.001752989 -0.001422964 0.001288505 14 6 0.002282237 0.000275527 0.001136748 15 6 0.000038520 -0.000412872 0.000263749 16 6 0.002663238 -0.001148556 0.002669023 17 6 0.002522205 0.000216733 -0.002540089 18 6 -0.001001530 0.000402658 0.000163009 19 6 0.020405796 -0.016376559 0.020817132 20 6 -0.001119273 0.000622171 -0.000176169 21 6 -0.000703145 0.000192658 -0.001137413 22 6 -0.006528316 0.003187826 0.001521590 23 6 0.004396803 -0.001501902 0.000719358 24 6 -0.001171781 0.001473782 -0.006406143 25 6 0.001664796 -0.001032121 0.000134123 26 6 -0.000542459 0.000935716 -0.000741301 27 6 0.001041868 -0.000812152 0.000634162 28 6 0.000578065 0.000272520 -0.001186994 29 6 -0.002126220 0.000863264 0.000964064 30 6 0.002869555 -0.001747731 0.000520215 31 6 0.000125515 0.000258514 -0.001270252 32 1 -0.000641152 0.000155311 -0.000469102 33 1 0.000249154 0.000668040 -0.000466168 34 1 0.000349265 0.004053201 -0.007713400 35 1 -0.000283796 0.000061579 0.000235919 36 1 -0.000285607 -0.000071719 0.000702656 37 1 -0.000254005 0.000273984 -0.000143739 38 1 -0.000609574 0.000388793 0.000746674 39 1 0.000172316 0.000125022 -0.000650988 40 1 -0.000035938 0.000047898 0.000382925 41 1 -0.000362281 0.000095259 -0.000000492 42 1 -0.000199737 0.000058675 0.000141399 43 1 0.000117640 -0.000088671 0.000247702 44 1 0.000122417 -0.000453020 0.000215884 45 1 0.000113740 0.000302041 0.000133012 46 1 -0.000124591 0.000283355 0.000130472 47 1 0.000025392 -0.000050197 -0.000063947 48 1 -0.000065654 0.000095749 -0.000017225 ------------------------------------------------------------------- Cartesian Forces: Max 0.020817132 RMS 0.004269774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.029745905 RMS 0.002352550 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 -- RFO/linear search Update second derivatives using D2CorX and points 121 122 123 124 125 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99998. Iteration 1 RMS(Cart)= 0.04930964 RMS(Int)= 0.00036869 Iteration 2 RMS(Cart)= 0.00071513 RMS(Int)= 0.00000016 Iteration 3 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 3.27520 -0.00026 0.00018 0.00000 0.00018 3.27538 R2 3.25084 -0.00177 -0.00428 0.00000 -0.00428 3.24657 R3 2.56237 -0.00136 -0.00252 0.00000 -0.00252 2.55985 R4 2.54613 -0.00215 -0.00465 0.00000 -0.00465 2.54148 R5 2.65577 -0.00156 -0.00169 0.00000 -0.00169 2.65408 R6 1.85894 -0.00866 -0.01783 0.00000 -0.01783 1.84111 R7 2.56583 -0.00504 -0.01024 0.00000 -0.01024 2.55559 R8 2.52512 0.00803 0.01500 0.00000 0.01500 2.54012 R9 2.73483 0.00026 0.00086 0.00000 0.00086 2.73569 R10 2.48300 0.00675 0.01154 0.00000 0.01154 2.49454 R11 2.57155 -0.00077 -0.00258 0.00000 -0.00258 2.56897 R12 2.50025 -0.00188 -0.00294 0.00000 -0.00294 2.49731 R13 2.46937 -0.00439 -0.00714 0.00000 -0.00714 2.46223 R14 2.61130 -0.00286 -0.00414 0.00000 -0.00414 2.60716 R15 2.21602 -0.02975 -0.02420 0.00000 -0.02420 2.19182 R16 2.04419 -0.00077 -0.00170 0.00000 -0.00170 2.04249 R17 2.04063 0.00039 0.00117 0.00000 0.00117 2.04180 R18 2.93668 -0.00050 -0.00089 0.00000 -0.00089 2.93579 R19 2.06199 -0.00041 -0.00150 0.00000 -0.00150 2.06049 R20 2.06042 0.00002 -0.00003 0.00000 -0.00003 2.06039 R21 2.96419 -0.00267 -0.00897 0.00000 -0.00897 2.95522 R22 2.88309 0.00019 0.00104 0.00000 0.00104 2.88413 R23 2.90146 -0.00012 0.00025 0.00000 0.00025 2.90171 R24 2.85119 -0.00240 -0.00435 0.00000 -0.00435 2.84683 R25 2.06293 0.00021 0.00086 0.00000 0.00086 2.06379 R26 2.06440 -0.00024 -0.00076 0.00000 -0.00076 2.06364 R27 2.06436 0.00000 -0.00012 0.00000 -0.00012 2.06424 R28 2.06384 0.00004 0.00026 0.00000 0.00026 2.06410 R29 2.58653 -0.00263 -0.00517 0.00000 -0.00517 2.58135 R30 2.03858 0.00075 0.00190 0.00000 0.00190 2.04049 R31 2.79598 -0.00385 -0.00925 0.00000 -0.00925 2.78673 R32 2.70422 0.00363 0.00836 0.00000 0.00836 2.71258 R33 2.64969 -0.00141 -0.00360 0.00000 -0.00360 2.64609 R34 2.64486 0.00040 0.00049 0.00000 0.00049 2.64536 R35 2.61891 -0.00039 -0.00050 0.00000 -0.00050 2.61841 R36 2.04861 0.00026 0.00060 0.00000 0.00060 2.04921 R37 2.62904 0.00812 0.01599 0.00000 0.01599 2.64503 R38 2.04604 0.00081 0.00216 0.00000 0.00216 2.04820 R39 2.63259 0.00545 0.01141 0.00000 0.01141 2.64400 R40 2.62519 -0.00253 -0.00580 0.00000 -0.00580 2.61939 R41 2.04742 0.00034 0.00101 0.00000 0.00101 2.04843 R42 2.04885 -0.00038 -0.00120 0.00000 -0.00120 2.04765 R43 2.63296 -0.00002 0.00084 0.00000 0.00084 2.63380 R44 2.63959 -0.00177 -0.00364 0.00000 -0.00364 2.63595 R45 2.61603 0.00069 0.00182 0.00000 0.00182 2.61785 R46 2.04489 -0.00032 -0.00090 0.00000 -0.00090 2.04399 R47 2.61695 -0.00039 0.00022 0.00000 0.00022 2.61717 R48 2.63490 -0.00340 -0.00743 0.00000 -0.00743 2.62746 R49 2.04733 -0.00014 -0.00045 0.00000 -0.00045 2.04688 R50 2.62049 -0.00229 -0.00452 0.00000 -0.00452 2.61597 R51 2.04766 -0.00023 -0.00036 0.00000 -0.00036 2.04730 A1 1.56693 -0.00174 -0.00360 0.00000 -0.00360 1.56333 A2 1.86624 -0.00185 -0.00562 0.00000 -0.00562 1.86062 A3 1.91391 -0.00047 -0.00112 0.00000 -0.00112 1.91280 A4 2.11589 -0.00073 -0.00289 0.00000 -0.00289 2.11300 A5 2.25144 0.00120 0.00408 0.00000 0.00408 2.25552 A6 1.79266 -0.00248 -0.00428 0.00000 -0.00428 1.78838 A7 1.79294 -0.00375 -0.00722 0.00000 -0.00722 1.78572 A8 1.96024 -0.00123 -0.00258 0.00000 -0.00258 1.95766 A9 2.00086 0.00412 0.00807 0.00000 0.00807 2.00893 A10 2.12654 -0.00180 -0.00377 0.00000 -0.00377 2.12277 A11 2.15576 -0.00232 -0.00430 0.00000 -0.00430 2.15147 A12 1.92440 0.00259 0.00454 0.00000 0.00454 1.92894 A13 2.14319 -0.00053 0.00118 0.00000 0.00118 2.14437 A14 2.21560 -0.00206 -0.00574 0.00000 -0.00574 2.20985 A15 1.95185 0.00053 0.00264 0.00000 0.00264 1.95449 A16 1.89792 0.00009 0.00270 0.00000 0.00270 1.90063 A17 1.86577 -0.00046 -0.00547 0.00000 -0.00547 1.86030 A18 1.93209 -0.00030 -0.00075 0.00000 -0.00075 1.93134 A19 1.91541 0.00014 0.00247 0.00000 0.00247 1.91788 A20 1.89894 -0.00002 -0.00186 0.00000 -0.00186 1.89708 A21 1.91334 0.00054 0.00020 0.00000 0.00020 1.91353 A22 1.93175 -0.00104 -0.00230 0.00000 -0.00230 1.92945 A23 1.87050 0.00020 -0.00085 0.00000 -0.00085 1.86964 A24 1.91444 -0.00016 0.00057 0.00000 0.00057 1.91501 A25 1.91158 -0.00065 -0.00349 0.00000 -0.00349 1.90809 A26 1.92175 0.00112 0.00579 0.00000 0.00579 1.92754 A27 1.94325 0.00059 0.00088 0.00000 0.00088 1.94413 A28 1.92932 -0.00166 -0.00269 0.00000 -0.00269 1.92663 A29 1.88226 0.00053 0.00264 0.00000 0.00264 1.88490 A30 1.91458 0.00055 0.00026 0.00000 0.00026 1.91483 A31 1.90198 -0.00029 0.00024 0.00000 0.00024 1.90222 A32 1.89126 0.00028 -0.00132 0.00000 -0.00132 1.88995 A33 1.92514 -0.00035 -0.00229 0.00000 -0.00229 1.92286 A34 1.92389 0.00021 0.00141 0.00000 0.00141 1.92530 A35 1.92981 -0.00009 -0.00104 0.00000 -0.00104 1.92877 A36 1.89781 0.00008 0.00086 0.00000 0.00086 1.89866 A37 1.89575 0.00019 0.00093 0.00000 0.00093 1.89668 A38 1.89063 -0.00003 0.00020 0.00000 0.00020 1.89083 A39 1.98154 0.00170 0.00323 0.00000 0.00323 1.98478 A40 2.14597 0.00048 0.00043 0.00000 0.00043 2.14640 A41 2.15554 -0.00218 -0.00362 0.00000 -0.00362 2.15192 A42 1.92457 0.00001 0.00139 0.00000 0.00139 1.92595 A43 2.10901 0.00008 0.00072 0.00000 0.00072 2.10973 A44 2.24926 -0.00009 -0.00197 0.00000 -0.00197 2.24729 A45 1.99143 0.00126 0.00152 0.00000 0.00152 1.99295 A46 2.08595 -0.00145 -0.00420 0.00000 -0.00420 2.08175 A47 2.20562 0.00019 0.00282 0.00000 0.00282 2.20844 A48 2.11726 -0.00149 -0.00390 0.00000 -0.00390 2.11336 A49 2.09149 -0.00097 -0.00106 0.00000 -0.00106 2.09043 A50 2.07441 0.00246 0.00498 0.00000 0.00498 2.07939 A51 2.10654 -0.00022 -0.00023 0.00000 -0.00023 2.10630 A52 2.10190 -0.00018 -0.00162 0.00000 -0.00162 2.10029 A53 2.07469 0.00040 0.00176 0.00000 0.00176 2.07645 A54 2.08873 -0.00068 -0.00079 0.00000 -0.00079 2.08794 A55 2.10146 -0.00030 -0.00225 0.00000 -0.00225 2.09921 A56 2.09299 0.00098 0.00301 0.00000 0.00301 2.09600 A57 2.08540 0.00142 0.00645 0.00000 0.00645 2.09185 A58 2.09402 0.00036 -0.00117 0.00000 -0.00117 2.09285 A59 2.10376 -0.00178 -0.00528 0.00000 -0.00528 2.09848 A60 2.08670 -0.00021 0.00118 0.00000 0.00118 2.08788 A61 2.09372 0.00070 0.00200 0.00000 0.00200 2.09572 A62 2.10274 -0.00049 -0.00316 0.00000 -0.00316 2.09958 A63 2.10613 0.00043 0.00020 0.00000 0.00020 2.10633 A64 2.08553 -0.00022 -0.00027 0.00000 -0.00027 2.08526 A65 2.09146 -0.00021 0.00011 0.00000 0.00011 2.09157 A66 2.09603 0.00119 0.00322 0.00000 0.00322 2.09924 A67 2.14342 -0.00095 -0.00366 0.00000 -0.00366 2.13976 A68 2.04345 -0.00024 0.00032 0.00000 0.00032 2.04377 A69 2.09698 -0.00122 -0.00395 0.00000 -0.00395 2.09303 A70 2.08828 0.00042 0.00056 0.00000 0.00056 2.08884 A71 2.09791 0.00080 0.00339 0.00000 0.00339 2.10130 A72 2.06866 0.00009 0.00024 0.00000 0.00024 2.06890 A73 2.07809 -0.00042 -0.00205 0.00000 -0.00205 2.07604 A74 2.13644 0.00033 0.00181 0.00000 0.00181 2.13825 A75 2.06357 -0.00038 -0.00156 0.00000 -0.00156 2.06200 A76 2.10130 0.00040 0.00126 0.00000 0.00126 2.10255 A77 2.11832 -0.00002 0.00031 0.00000 0.00031 2.11863 A78 2.07952 0.00074 0.00212 0.00000 0.00212 2.08163 A79 2.11737 -0.00021 0.00091 0.00000 0.00091 2.11828 A80 2.08630 -0.00053 -0.00302 0.00000 -0.00302 2.08327 A81 2.08581 -0.00083 -0.00204 0.00000 -0.00204 2.08377 A82 2.05095 0.00006 0.00074 0.00000 0.00074 2.05169 A83 2.14641 0.00077 0.00127 0.00000 0.00127 2.14768 A84 3.12661 0.00114 0.01489 0.00000 0.01489 3.14149 A85 3.17232 -0.00195 -0.03044 0.00000 -0.03044 3.14189 D1 -0.00367 0.00012 0.00393 0.00000 0.00393 0.00026 D2 3.12070 0.00027 0.00690 0.00000 0.00690 3.12760 D3 0.00874 -0.00001 -0.00067 0.00000 -0.00067 0.00807 D4 -3.10671 -0.00018 -0.00639 0.00000 -0.00639 -3.11310 D5 1.26345 0.00017 0.00102 0.00000 0.00102 1.26446 D6 -0.85063 0.00069 0.00165 0.00000 0.00165 -0.84898 D7 -2.94648 -0.00020 -0.00353 0.00000 -0.00353 -2.95001 D8 0.00141 0.00021 0.00366 0.00000 0.00366 0.00507 D9 3.08172 0.00023 0.00496 0.00000 0.00496 3.08668 D10 -0.00139 -0.00028 -0.00469 0.00000 -0.00469 -0.00607 D11 -3.14100 -0.00001 0.00086 0.00000 0.00086 -3.14014 D12 -3.07554 -0.00021 -0.00578 0.00000 -0.00578 -3.08132 D13 0.06803 0.00007 -0.00024 0.00000 -0.00024 0.06779 D14 -1.58184 -0.00001 -0.00073 0.00000 -0.00073 -1.58257 D15 2.56241 -0.00005 -0.00341 0.00000 -0.00341 2.55900 D16 0.51497 0.00019 0.00033 0.00000 0.00033 0.51530 D17 1.48547 -0.00007 0.00057 0.00000 0.00057 1.48604 D18 -0.65347 -0.00011 -0.00211 0.00000 -0.00211 -0.65557 D19 -2.70090 0.00012 0.00163 0.00000 0.00163 -2.69927 D20 -0.00102 -0.00008 -0.00160 0.00000 -0.00160 -0.00262 D21 3.13378 -0.00011 -0.00178 0.00000 -0.00178 3.13200 D22 0.00023 -0.00009 -0.00108 0.00000 -0.00108 -0.00085 D23 -3.13444 -0.00005 -0.00090 0.00000 -0.00090 -3.13534 D24 0.00071 0.00022 0.00340 0.00000 0.00340 0.00411 D25 3.14022 -0.00007 -0.00238 0.00000 -0.00238 3.13783 D26 -0.00248 -0.00019 -0.00605 0.00000 -0.00605 -0.00853 D27 -3.12674 -0.00037 -0.00908 0.00000 -0.00908 -3.13582 D28 0.00957 0.00019 0.00559 0.00000 0.00559 0.01516 D29 3.13166 0.00034 0.01525 0.00000 0.01525 -3.13628 D30 0.95562 0.00027 -0.00291 0.00000 -0.00291 0.95271 D31 3.08011 -0.00078 -0.00526 0.00000 -0.00526 3.07485 D32 -1.09207 0.00009 0.00004 0.00000 0.00004 -1.09203 D33 3.07495 0.00054 0.00185 0.00000 0.00185 3.07679 D34 -1.08375 -0.00051 -0.00051 0.00000 -0.00051 -1.08426 D35 1.02725 0.00037 0.00480 0.00000 0.00480 1.03205 D36 -1.11190 0.00042 0.00065 0.00000 0.00065 -1.11124 D37 1.01259 -0.00063 -0.00170 0.00000 -0.00170 1.01089 D38 3.12360 0.00024 0.00361 0.00000 0.00361 3.12720 D39 -1.04762 0.00000 0.00530 0.00000 0.00530 -1.04232 D40 1.08512 -0.00004 0.00435 0.00000 0.00435 1.08947 D41 -3.13340 -0.00032 0.00281 0.00000 0.00281 -3.13058 D42 3.12214 0.00011 0.00616 0.00000 0.00616 3.12831 D43 -1.02830 0.00006 0.00521 0.00000 0.00521 -1.02309 D44 1.03637 -0.00022 0.00367 0.00000 0.00367 1.04004 D45 1.01729 0.00031 0.00645 0.00000 0.00645 1.02374 D46 -3.13315 0.00026 0.00550 0.00000 0.00550 -3.12766 D47 -1.06848 -0.00002 0.00395 0.00000 0.00395 -1.06453 D48 -0.03421 -0.00021 0.00542 0.00000 0.00542 -0.02879 D49 3.13385 -0.00008 0.01084 0.00000 0.01084 -3.13849 D50 2.04019 0.00019 0.00326 0.00000 0.00326 2.04345 D51 -1.07494 0.00032 0.00868 0.00000 0.00868 -1.06626 D52 -2.13643 0.00029 0.00539 0.00000 0.00539 -2.13104 D53 1.03163 0.00042 0.01081 0.00000 0.01081 1.04244 D54 1.00991 -0.00075 -0.00287 0.00000 -0.00287 1.00704 D55 3.10587 -0.00074 -0.00236 0.00000 -0.00236 3.10351 D56 -1.08730 -0.00070 -0.00187 0.00000 -0.00187 -1.08917 D57 -1.13132 0.00057 -0.00022 0.00000 -0.00022 -1.13154 D58 0.96464 0.00058 0.00028 0.00000 0.00028 0.96492 D59 3.05465 0.00062 0.00078 0.00000 0.00078 3.05543 D60 3.08393 0.00009 0.00108 0.00000 0.00108 3.08501 D61 -1.10330 0.00009 0.00159 0.00000 0.00159 -1.10171 D62 0.98672 0.00013 0.00208 0.00000 0.00208 0.98880 D63 2.36021 0.00001 0.00952 0.00000 0.00952 2.36973 D64 -0.80032 0.00022 0.01284 0.00000 0.01284 -0.78748 D65 -1.77351 0.00002 0.00899 0.00000 0.00899 -1.76452 D66 1.34915 0.00023 0.01232 0.00000 0.01232 1.36146 D67 0.30104 0.00015 0.00865 0.00000 0.00865 0.30969 D68 -2.85949 0.00036 0.01198 0.00000 0.01198 -2.84751 D69 -0.01210 -0.00011 -0.00256 0.00000 -0.00256 -0.01466 D70 -3.13261 -0.00025 -0.01296 0.00000 -0.01296 3.13762 D71 3.10066 0.00008 0.00380 0.00000 0.00380 3.10445 D72 -0.01985 -0.00006 -0.00660 0.00000 -0.00660 -0.02645 D73 2.84396 -0.00018 -0.01204 0.00000 -0.01204 2.83191 D74 -0.30553 0.00005 -0.00192 0.00000 -0.00192 -0.30745 D75 -0.31975 0.00001 -0.00111 0.00000 -0.00111 -0.32086 D76 2.81395 0.00023 0.00902 0.00000 0.00902 2.82297 D77 3.11864 0.00028 0.01397 0.00000 0.01397 3.13261 D78 -0.03439 0.00009 0.00686 0.00000 0.00686 -0.02752 D79 -0.01514 0.00007 0.00394 0.00000 0.00394 -0.01120 D80 3.11502 -0.00012 -0.00317 0.00000 -0.00317 3.11185 D81 -3.12267 -0.00027 -0.01358 0.00000 -0.01358 -3.13625 D82 0.00725 -0.00011 -0.00841 0.00000 -0.00841 -0.00116 D83 0.01122 -0.00007 -0.00369 0.00000 -0.00369 0.00753 D84 3.14114 0.00010 0.00148 0.00000 0.00148 -3.14057 D85 0.00846 -0.00006 -0.00118 0.00000 -0.00118 0.00728 D86 -3.13774 -0.00017 -0.00624 0.00000 -0.00624 3.13920 D87 -3.12187 0.00013 0.00585 0.00000 0.00585 -3.11602 D88 0.01511 0.00003 0.00079 0.00000 0.00079 0.01590 D89 -3.13698 -0.00010 -0.00824 0.00000 -0.00824 3.13796 D90 0.00235 0.00000 -0.00196 0.00000 -0.00196 0.00039 D91 0.00920 0.00001 -0.00318 0.00000 -0.00318 0.00602 D92 -3.13465 0.00011 0.00311 0.00000 0.00311 -3.13155 D93 3.13311 0.00011 0.00850 0.00000 0.00850 -3.14157 D94 -0.00105 0.00001 0.00423 0.00000 0.00423 0.00318 D95 -0.00621 0.00000 0.00220 0.00000 0.00220 -0.00401 D96 -3.14037 -0.00009 -0.00207 0.00000 -0.00207 3.14075 D97 -0.00070 0.00005 0.00069 0.00000 0.00069 -0.00001 D98 -3.13059 -0.00012 -0.00449 0.00000 -0.00449 -3.13508 D99 3.13342 0.00015 0.00499 0.00000 0.00499 3.13841 D100 0.00354 -0.00002 -0.00019 0.00000 -0.00019 0.00335 D101 -3.11837 0.00016 0.00872 0.00000 0.00872 -3.10966 D102 0.01968 0.00015 0.00753 0.00000 0.00753 0.02721 D103 -0.00176 0.00002 0.00352 0.00000 0.00352 0.00176 D104 3.13629 0.00002 0.00234 0.00000 0.00234 3.13862 D105 -0.01623 0.00003 -0.00592 0.00000 -0.00592 -0.02214 D106 3.11894 -0.00015 -0.01022 0.00000 -0.01022 3.10872 D107 -3.13210 0.00014 -0.00070 0.00000 -0.00070 -3.13280 D108 0.00307 -0.00005 -0.00500 0.00000 -0.00500 -0.00193 D109 3.13942 0.00001 -0.00025 0.00000 -0.00025 3.13917 D110 -0.00037 0.00001 -0.00007 0.00000 -0.00007 -0.00044 D111 0.00139 0.00001 0.00095 0.00000 0.00095 0.00233 D112 -3.13840 0.00002 0.00113 0.00000 0.00113 -3.13727 D113 -3.13846 -0.00002 -0.00196 0.00000 -0.00196 -3.14042 D114 0.00213 -0.00003 -0.00150 0.00000 -0.00150 0.00063 D115 0.00132 -0.00002 -0.00215 0.00000 -0.00215 -0.00083 D116 -3.14127 -0.00003 -0.00169 0.00000 -0.00169 3.14022 D117 -0.00008 0.00000 0.00077 0.00000 0.00077 0.00069 D118 -3.14148 -0.00006 -0.00055 0.00000 -0.00055 3.14116 D119 -3.14066 0.00000 0.00030 0.00000 0.00030 -3.14036 D120 0.00113 -0.00005 -0.00101 0.00000 -0.00101 0.00012 D121 3.13312 -0.00015 -0.00136 0.00000 -0.00136 3.13177 D122 -0.00217 0.00004 0.00288 0.00000 0.00288 0.00071 D123 -0.00866 -0.00009 -0.00007 0.00000 -0.00007 -0.00873 D124 3.13924 0.00009 0.00417 0.00000 0.00417 -3.13978 Item Value Threshold Converged? Maximum Force 0.029746 0.000002 NO RMS Force 0.002353 0.000001 NO Maximum Displacement 0.321750 0.000006 NO RMS Displacement 0.049424 0.000004 NO Predicted change in Energy=-4.675788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992947 7.927728 6.677255 2 9 0 -2.006901 10.812498 2.835731 3 9 0 2.412074 9.469402 -0.000063 4 8 0 1.072963 8.393384 4.471257 5 7 0 1.117354 11.169680 5.084458 6 7 0 2.151957 10.906450 5.914627 7 7 0 2.699700 12.550886 4.462358 8 7 0 -0.511440 7.358185 6.486210 9 7 0 3.789765 4.281805 11.978500 10 6 0 3.071667 11.759258 5.503050 11 6 0 1.464077 12.145380 4.227373 12 6 0 -0.104803 10.396146 5.145380 13 6 0 -0.064468 9.169045 4.193476 14 6 0 -1.365231 8.319539 4.372185 15 6 0 -1.373878 7.104366 3.433521 16 6 0 -1.499435 7.859363 5.800368 17 6 0 -2.209323 7.235620 8.040514 18 6 0 -0.891010 7.007052 7.765297 19 6 0 2.997805 4.744148 11.268348 20 6 0 0.109613 6.428887 8.681347 21 6 0 -0.108447 6.398379 10.064176 22 6 0 0.832778 5.843525 10.916306 23 6 0 2.017450 5.316067 10.389548 24 6 0 2.251198 5.348795 9.010455 25 6 0 1.300509 5.902475 8.167272 26 6 0 0.062505 9.652429 2.751409 27 6 0 1.188008 9.325450 1.997178 28 6 0 1.313308 9.799691 0.701620 29 6 0 0.353037 10.600343 0.105871 30 6 0 -0.775481 10.932706 0.846937 31 6 0 -0.899173 10.457859 2.141362 32 1 0 4.042796 11.816532 5.974047 33 1 0 0.794524 12.524862 3.469006 34 1 0 0.904564 7.946396 5.320406 35 1 0 -2.219793 8.957187 4.135892 36 1 0 -2.757845 7.021980 8.945724 37 1 0 -1.011606 6.825524 10.485803 38 1 0 0.658206 5.825385 11.985862 39 1 0 3.169902 4.940282 8.605341 40 1 0 1.475312 5.924134 7.098115 41 1 0 1.961280 8.705364 2.430166 42 1 0 0.485553 10.953889 -0.909354 43 1 0 -1.558772 11.556032 0.432637 44 1 0 -0.946115 11.045207 4.900811 45 1 0 -0.210184 10.061435 6.177682 46 1 0 -0.494742 6.482383 3.614615 47 1 0 -2.270521 6.503063 3.599922 48 1 0 -1.365154 7.426809 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904232 0.000000 3 F 8.727977 5.419684 0.000000 4 O 4.649181 4.244127 4.789962 0.000000 5 N 5.471913 3.865918 5.515396 2.843555 0.000000 6 N 5.993698 5.175377 6.092317 3.092417 1.352359 7 N 7.660652 5.274467 5.430605 4.464435 2.190561 8 N 2.553184 5.243537 7.421315 2.764418 4.375543 9 N 9.348857 12.642844 13.126125 8.980245 10.105069 10 C 7.269039 5.814017 5.996895 4.048274 2.083785 11 C 6.607237 3.970004 5.092226 3.780201 1.344173 12 C 4.096474 3.020895 5.802509 2.419221 1.447666 13 C 4.035593 2.884000 4.879472 1.404478 2.488593 14 C 2.848916 2.997878 5.891245 2.441323 3.846279 15 C 3.717677 3.808979 5.631725 2.953894 5.045652 16 C 1.733257 4.215164 7.178937 2.944308 4.279991 17 C 1.718009 6.318608 9.539286 4.985320 5.939856 18 C 2.539609 6.326710 8.790583 4.077966 5.343023 19 C 8.191607 11.531738 12.233078 7.951251 9.113949 20 C 3.986074 7.607030 9.482243 4.744697 6.035584 21 C 4.704304 8.679804 10.820033 6.054463 7.004677 22 C 6.078620 9.902028 11.610696 6.935282 7.903124 23 C 6.760619 10.171839 11.195979 6.737070 7.951034 24 C 6.292517 9.279584 9.909325 5.591251 7.112086 25 C 4.975496 7.966971 8.981309 4.462839 6.105795 26 C 5.265230 2.373881 3.622785 2.358833 2.976218 27 C 6.429396 3.622420 2.346920 2.646327 3.596870 28 C 7.599756 4.074800 1.344893 4.030586 4.596143 29 C 7.843569 3.614755 2.351571 4.944244 5.068989 30 C 6.923847 2.342252 3.608210 4.795893 4.647103 31 C 5.599980 1.354614 4.065354 3.685075 3.637978 32 H 8.069633 6.888828 6.622557 4.774540 3.125379 33 H 6.765460 3.343831 4.897626 4.260416 2.133172 34 H 4.126982 4.781713 5.735810 0.974274 3.238906 35 H 2.848873 2.275505 6.230786 3.357467 4.114785 36 H 2.453895 7.229382 10.618147 6.047867 6.865127 37 H 4.432336 8.683903 11.343062 6.555789 7.251117 38 H 6.777320 10.756347 12.649795 7.952103 8.740806 39 H 7.114987 9.724742 9.753984 5.780287 7.444123 40 H 4.914961 7.361374 7.989405 3.627598 5.630160 41 H 6.571670 4.511203 2.587080 2.247775 3.718915 42 H 8.877739 4.500886 2.596536 5.987671 6.030880 43 H 7.363199 2.555097 4.506537 5.765312 5.380553 44 H 4.130853 2.333233 6.146476 3.360559 2.075362 45 H 3.542040 3.867936 6.737304 2.709381 2.045899 46 H 4.208303 4.652223 5.517043 2.616000 5.170111 47 H 3.467210 4.384600 6.609520 3.938454 5.954734 48 H 4.613192 3.474686 4.914453 3.348206 5.237581 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473318 6.432071 0.000000 9 N 9.129013 11.227570 7.624285 0.000000 10 C 1.320055 1.359439 5.759749 9.917631 0.000000 11 C 2.203396 1.321520 5.649978 11.283820 2.088250 12 C 2.438261 3.602036 3.345502 9.962146 3.475049 13 C 3.300527 4.376046 2.955609 9.967287 4.273118 14 C 4.630534 5.868227 2.474321 10.036598 5.726830 15 C 5.748325 6.878744 3.182315 10.375293 6.761201 16 C 4.757148 6.436878 1.302955 8.885036 6.016025 17 C 6.084008 8.071788 2.305144 7.760271 7.402087 18 C 5.281092 7.384897 1.379649 6.862048 6.588174 19 C 8.206811 10.361252 6.482040 1.159860 9.080522 20 C 5.645749 7.873201 2.463316 5.387457 6.876641 21 C 6.530764 8.781765 3.726321 4.831208 7.723731 22 C 7.238110 9.493553 4.871023 3.508703 8.325375 23 C 7.162080 9.377615 5.079526 2.595297 8.154996 24 C 6.362509 8.529740 4.247545 3.509265 7.353169 25 C 5.553299 7.738572 2.868488 4.832020 6.673604 26 C 3.993034 4.275885 4.420600 11.308194 4.589696 27 C 4.333032 4.331947 5.187452 11.481910 4.665054 28 C 5.394784 4.861513 6.538512 12.796402 5.475898 29 C 6.088634 5.318874 7.208858 13.881438 6.153338 30 C 5.852527 5.269408 6.681940 13.747278 6.096157 31 C 4.873208 4.766515 5.351263 12.525935 5.363036 32 H 2.099298 2.151369 6.393765 9.637924 1.080838 33 H 3.231555 2.148749 6.124019 12.220104 3.147835 34 H 3.266650 5.015983 1.926178 8.129196 4.389489 35 H 5.106439 6.101038 3.316515 10.930713 6.141683 36 H 6.955775 8.969625 3.347921 7.718645 8.262991 37 H 6.896211 9.101399 4.065788 5.634874 8.114350 38 H 8.056575 10.295785 5.827840 3.491325 9.113863 39 H 6.623542 8.677943 4.887663 3.492280 7.492149 40 H 5.165459 7.236034 2.525493 5.645537 6.256298 41 H 4.125846 4.411701 4.937685 10.680913 4.472342 42 H 7.024662 6.025623 8.283565 14.883927 6.961001 43 H 6.651592 5.946677 7.440737 14.657018 6.869596 44 H 3.262687 3.968788 4.036900 10.875010 4.124941 45 H 2.522490 4.196085 2.737426 9.113352 3.756099 46 H 5.645125 6.910127 3.002227 9.651638 6.643107 47 H 6.656274 7.875472 3.486583 10.576465 7.732300 48 H 6.074641 6.861053 4.184831 11.331565 6.938792 11 12 13 14 15 11 C 0.000000 12 C 2.522686 0.000000 13 C 3.346068 1.553552 0.000000 14 C 4.760568 2.549275 1.563835 0.000000 15 C 5.839179 3.921330 2.560270 1.535516 0.000000 16 C 5.443038 2.968043 2.521210 1.506480 2.487519 17 C 7.220780 4.774906 4.810222 3.917143 4.683970 18 C 6.668265 4.355232 4.256206 3.668885 4.359691 19 C 10.329854 8.891681 8.888815 8.909353 9.277217 20 C 7.372296 5.318663 5.261155 4.931390 5.495151 21 C 8.340810 6.338510 6.491813 6.137518 6.787143 22 C 9.211609 7.410061 7.553845 7.333990 7.902602 23 C 9.215104 7.603451 7.587564 7.528083 7.942633 24 C 8.348114 6.779771 6.569620 6.589191 6.879346 25 C 7.383997 5.594623 5.322095 5.229824 5.568239 26 C 3.218334 2.512409 1.526217 2.538097 3.003515 27 C 3.605827 3.567762 2.533157 3.629262 3.682330 28 C 4.237443 4.702531 3.806447 4.778961 4.684979 29 C 4.539640 5.064382 4.351028 5.133804 5.126144 30 C 4.232440 4.383414 3.849074 4.427620 4.658829 31 C 3.575489 3.107886 2.562995 3.125090 3.625043 32 H 3.131901 4.461700 5.200888 6.636390 7.615716 33 H 1.080477 2.854900 3.538960 4.813005 5.838236 34 H 4.374842 2.655321 1.924542 2.488037 3.075816 35 H 4.872766 2.750064 2.166478 1.092111 2.154495 36 H 8.144734 5.732909 5.869244 4.953816 5.683883 37 H 8.578917 6.487815 6.781042 6.303448 7.067083 38 H 10.039219 8.262338 8.510205 8.263364 8.883000 39 H 8.601737 7.243029 6.914342 7.064448 7.216433 40 H 6.851656 5.129213 4.619231 4.608400 4.789580 41 H 3.912911 3.807864 2.725421 3.871172 3.833170 42 H 5.363126 6.108961 5.433882 6.185455 6.094004 43 H 4.887225 5.066489 4.698358 5.102194 5.371855 44 H 2.733666 1.090367 2.190345 2.807912 4.226837 45 H 3.309031 1.090314 2.180520 2.761911 4.198673 46 H 6.023452 4.220525 2.781792 2.169518 1.092033 47 H 6.795341 4.715386 3.510902 2.171526 1.092348 48 H 5.800479 4.242381 2.824862 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734891 6.613663 5.702192 0.000000 20 C 3.596572 2.537509 1.474676 4.227597 0.000000 21 C 4.716924 3.034776 2.503544 3.719585 1.400249 22 C 5.972909 4.411631 3.775460 2.453550 2.420880 23 C 6.316439 5.202716 4.266763 1.435436 2.792161 24 C 5.538489 4.939347 3.764799 2.453793 2.421012 25 C 4.155879 3.756630 2.486852 3.720108 1.399863 26 C 3.866639 6.243140 5.748589 10.258921 6.749637 27 C 4.882215 7.240936 6.555035 10.498490 7.364178 28 C 6.137885 8.534797 7.909070 11.834348 8.745698 29 C 6.585737 8.991419 8.551386 12.879857 9.539344 30 C 5.874184 8.214128 7.955364 12.694162 9.079965 31 C 4.527783 6.848307 6.598240 11.451410 7.747365 32 H 6.812172 8.021474 7.119137 8.896080 7.199036 33 H 5.697753 7.609065 7.193426 11.234932 8.049753 34 H 2.452989 4.195294 3.175523 7.072063 3.772361 35 H 2.120051 4.267315 4.329119 9.790044 5.699087 36 H 3.489709 1.079779 2.208778 6.611400 2.940062 37 H 4.822872 2.753569 2.729221 4.584744 2.161137 38 H 6.859505 5.077131 4.648611 2.675374 3.403673 39 H 6.179936 5.875684 4.633381 2.675760 3.403981 40 H 3.778674 4.023015 2.686508 4.593603 2.150937 41 H 4.904134 7.143535 6.283585 9.740590 6.905671 42 H 7.650925 10.059226 9.629227 13.898515 10.611245 43 H 6.517778 8.773196 8.654885 13.585904 9.854559 44 H 3.356333 5.095722 4.951263 9.787920 6.059490 45 H 2.579468 3.930895 3.509031 8.029920 4.423349 46 H 2.771822 4.805802 4.202436 8.590633 5.102928 47 H 2.697422 4.501027 4.416719 9.468569 5.611721 48 H 3.440353 5.716463 5.412510 10.249775 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789243 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407569 1.386120 0.000000 26 C 8.005912 9.042489 8.998167 7.904891 6.702714 27 C 8.678997 9.581275 9.337826 8.132049 7.056874 28 C 10.062195 10.964578 10.698348 9.472426 8.421663 29 C 10.818378 11.820447 11.681090 10.510632 9.378371 30 C 10.293812 11.396423 11.419656 10.343301 9.121418 31 C 8.937315 10.064361 10.147772 9.122051 7.867764 32 H 7.957283 8.390885 8.115092 7.366221 6.877967 33 H 9.046846 10.005199 10.067581 9.182892 8.135462 34 H 5.091749 5.978404 5.818364 4.709291 3.526901 35 H 6.793367 8.061457 8.385714 7.534695 6.162453 36 H 2.942639 4.261986 5.272400 5.281501 4.281298 37 H 1.084397 2.133403 3.385691 3.873405 3.401981 38 H 2.146848 1.083861 2.157583 3.408491 3.873000 39 H 3.873217 3.408599 2.157024 1.083981 2.147638 40 H 3.395691 3.872715 3.390751 2.142442 1.083569 41 H 8.239178 9.026528 8.651142 7.392619 6.419283 42 H 11.896381 12.887305 12.719943 11.529840 10.419505 43 H 11.021405 12.176188 12.282777 11.252761 9.998139 44 H 6.996787 8.149118 8.469474 7.717583 6.493441 45 H 5.341644 6.429082 6.724633 6.024283 4.851557 46 H 6.461665 7.448835 7.319230 6.159570 4.928073 47 H 6.817045 7.974643 8.117554 7.145079 5.828692 48 H 7.844144 8.946300 8.938158 7.824776 6.542683 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443020 2.785968 2.380731 1.390395 0.000000 31 C 1.394883 2.378963 2.720499 2.394067 1.384311 32 H 5.559807 5.492794 6.270267 7.037679 7.091136 33 H 3.049863 3.543634 3.918433 3.899918 3.446030 34 H 3.196772 3.609151 4.993491 5.876988 5.634938 35 H 2.758449 4.040152 4.998684 5.055738 4.099505 36 H 7.296792 8.316130 9.604958 10.031215 9.209446 37 H 8.304574 9.118370 10.487189 11.128993 10.480097 38 H 10.013803 10.597403 11.981585 12.807324 12.337579 39 H 8.131959 8.174681 9.462008 10.593017 10.567309 40 H 5.898310 6.137675 7.480731 8.486337 8.320403 41 H 2.146037 1.081635 2.145994 3.402901 3.867496 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410125 3.868861 3.377267 2.162206 1.083386 44 H 2.752648 3.992885 4.928439 4.987700 4.059024 45 H 3.461356 4.469142 5.690061 6.121644 5.430978 46 H 3.332393 3.678421 4.770651 5.476094 5.248260 47 H 4.010174 4.743003 5.666722 5.989921 5.425478 48 H 2.668753 3.205894 3.956667 4.270897 3.875558 31 32 33 34 35 31 C 0.000000 32 H 6.399884 0.000000 33 H 2.983915 4.162720 0.000000 34 H 4.434775 5.025306 4.939852 0.000000 35 H 2.823863 7.125636 4.717960 3.490900 0.000000 36 H 7.845971 8.835571 8.537885 5.235525 5.212390 37 H 9.101438 8.415051 9.218460 5.622223 6.806252 38 H 10.990879 9.137352 10.836901 6.999121 8.928219 39 H 9.422528 7.414072 9.463097 4.995926 8.072194 40 H 7.124762 6.525018 7.563301 2.752372 5.623876 41 H 3.367021 5.154723 4.126630 3.169569 4.522642 42 H 3.386795 7.796111 4.661915 6.930403 6.063021 43 H 2.135603 7.883695 3.961839 6.556507 4.572203 44 H 2.821656 5.161009 2.696159 3.633690 2.562652 45 H 4.113846 4.605396 3.796688 2.539877 3.070309 46 H 4.258925 7.389811 6.180207 2.647851 3.061403 47 H 4.432652 8.586466 6.758232 3.889015 2.512482 48 H 3.076720 7.833344 5.640807 3.742875 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336619 0.000000 38 H 4.726911 2.457382 0.000000 39 H 6.291860 4.957345 4.303480 0.000000 40 H 4.747477 4.298103 4.956559 2.472110 0.000000 41 H 8.219271 8.790059 10.064970 7.332762 5.455379 42 H 11.095139 12.212063 13.878688 11.571457 9.507767 43 H 9.719468 11.123994 13.085577 11.529163 9.238644 44 H 5.985820 7.000153 8.945297 8.242284 6.075923 45 H 4.836416 5.447321 7.241076 6.598842 4.561288 46 H 5.816659 6.899139 8.475772 6.380834 4.040734 47 H 5.392991 7.007439 8.908462 7.556104 5.157885 48 H 6.714278 8.125837 9.936796 8.085822 5.700265 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518488 0.000000 44 H 4.475701 5.984650 4.538818 0.000000 45 H 4.538509 7.176810 6.087532 1.771948 0.000000 46 H 3.518040 6.435965 6.082685 4.762079 4.411337 47 H 4.911883 6.909368 6.005895 4.906876 4.853024 48 H 3.563914 5.172125 4.573739 4.424113 4.756265 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319094 0.0729738 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4776041154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4351478935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-11228.chk" B after Tr= -0.000611 0.000186 -0.000253 Rot= 1.000000 -0.000008 -0.000004 0.000017 Ang= 0.00 deg. B after Tr= 0.053278 -0.012091 0.014238 Rot= 0.999999 0.000452 0.000329 -0.001375 Ang= 0.17 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 3627. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3163 1764. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 3627. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2928 901. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 A.U. after 1 cycles NFock= 1 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 0.000000625 0.000001720 0.000001103 2 9 0.000000815 0.000002045 0.000001132 3 9 -0.000001847 -0.000000492 -0.000000567 4 8 -0.000000588 -0.000001147 0.000000273 5 7 0.000001554 0.000000621 0.000001063 6 7 0.000001180 -0.000001526 -0.000000645 7 7 0.000001936 -0.000000719 -0.000000183 8 7 -0.000000654 0.000000230 0.000000099 9 7 -0.000000605 -0.000002778 -0.000002841 10 6 0.000001973 -0.000001908 -0.000000847 11 6 0.000002775 -0.000001536 -0.000000537 12 6 0.000000661 0.000000922 0.000000347 13 6 -0.000000050 0.000000343 -0.000000543 14 6 -0.000000047 0.000001453 0.000001276 15 6 -0.000001671 0.000001327 0.000000218 16 6 -0.000000454 0.000000290 0.000000711 17 6 0.000000660 0.000001435 0.000001208 18 6 -0.000000570 0.000000874 0.000000444 19 6 -0.000000090 -0.000002845 -0.000000716 20 6 0.000000236 0.000000070 -0.000000693 21 6 0.000000717 -0.000000727 0.000000831 22 6 0.000000011 -0.000000509 -0.000000754 23 6 0.000000385 -0.000001874 -0.000001769 24 6 -0.000000673 -0.000001517 -0.000001248 25 6 0.000000098 -0.000000873 -0.000000608 26 6 -0.000000334 0.000000771 0.000000102 27 6 -0.000000936 0.000000001 0.000000035 28 6 -0.000000795 -0.000000079 -0.000000505 29 6 -0.000000761 0.000000898 0.000000402 30 6 -0.000000348 0.000001190 0.000001273 31 6 -0.000000196 0.000000755 0.000000561 32 1 0.000002180 -0.000002282 -0.000001015 33 1 0.000001727 0.000000205 0.000000462 34 1 -0.000000530 0.000000101 -0.000000877 35 1 -0.000000269 0.000001827 0.000001199 36 1 0.000000126 0.000001489 0.000000965 37 1 0.000000912 -0.000000075 0.000000480 38 1 0.000000662 -0.000001222 -0.000000376 39 1 -0.000001039 -0.000002404 -0.000001844 40 1 -0.000000886 -0.000001318 -0.000000707 41 1 -0.000001135 -0.000000539 -0.000000669 42 1 -0.000001051 0.000000855 0.000000166 43 1 -0.000000019 0.000001886 0.000001007 44 1 0.000000995 0.000000893 0.000001015 45 1 0.000001540 -0.000000107 0.000000529 46 1 -0.000002244 0.000000953 0.000000172 47 1 -0.000002042 0.000001939 0.000000698 48 1 -0.000001933 0.000001384 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002845 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 0.000001013 RMS 0.000000253 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 Update second derivatives using D2CorX and points 122 123 124 125 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00018 0.00142 0.00226 0.00370 Eigenvalues --- 0.00464 0.00658 0.00894 0.01002 0.01111 Eigenvalues --- 0.01241 0.01402 0.01585 0.01597 0.01764 Eigenvalues --- 0.01885 0.01933 0.01980 0.02018 0.02092 Eigenvalues --- 0.02130 0.02155 0.02203 0.02253 0.02275 Eigenvalues --- 0.02309 0.02332 0.02487 0.02569 0.02676 Eigenvalues --- 0.02863 0.03052 0.03286 0.03926 0.04425 Eigenvalues --- 0.04695 0.04828 0.04958 0.05087 0.05322 Eigenvalues --- 0.05477 0.05577 0.05904 0.06158 0.07157 Eigenvalues --- 0.07370 0.07775 0.08607 0.08695 0.09845 Eigenvalues --- 0.10683 0.11124 0.12160 0.12672 0.13064 Eigenvalues --- 0.13787 0.14067 0.14318 0.14429 0.14863 Eigenvalues --- 0.15107 0.15338 0.15667 0.15745 0.15960 Eigenvalues --- 0.16278 0.17194 0.17739 0.18086 0.18976 Eigenvalues --- 0.19531 0.19766 0.20682 0.21019 0.21296 Eigenvalues --- 0.21842 0.22074 0.22426 0.22734 0.22962 Eigenvalues --- 0.23363 0.23584 0.24722 0.25163 0.26157 Eigenvalues --- 0.26386 0.27319 0.28017 0.28561 0.28927 Eigenvalues --- 0.30149 0.31050 0.31315 0.32530 0.32895 Eigenvalues --- 0.33748 0.33871 0.33973 0.34556 0.34822 Eigenvalues --- 0.34896 0.35103 0.35340 0.35462 0.35561 Eigenvalues --- 0.35607 0.35723 0.35797 0.35928 0.36052 Eigenvalues --- 0.36520 0.36856 0.37697 0.38382 0.38829 Eigenvalues --- 0.40987 0.41198 0.41706 0.42636 0.43301 Eigenvalues --- 0.43990 0.44430 0.45340 0.46043 0.46453 Eigenvalues --- 0.47370 0.47954 0.48130 0.48697 0.49251 Eigenvalues --- 0.51077 0.51377 0.51795 0.54305 0.58152 Eigenvalues --- 0.58993 0.63288 1.24251 RFO could not converge Lambda in 999 iterations. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86030 0.00000 0.00000 0.00000 0.00000 1.86030 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12760 0.00000 0.00000 0.00000 0.00000 3.12760 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26446 0.00000 0.00000 0.00000 0.00000 1.26446 D6 -0.84898 0.00000 0.00000 0.00000 0.00000 -0.84898 D7 -2.95001 0.00000 0.00000 0.00000 0.00000 -2.95001 D8 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D9 3.08668 0.00000 0.00000 0.00000 0.00000 3.08668 D10 -0.00607 0.00000 0.00000 0.00000 0.00000 -0.00607 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06779 0.00000 0.00000 0.00000 0.00000 0.06779 D14 -1.58257 0.00000 0.00000 0.00000 0.00000 -1.58257 D15 2.55900 0.00000 0.00000 0.00000 0.00000 2.55900 D16 0.51530 0.00000 0.00000 0.00000 0.00000 0.51530 D17 1.48604 0.00000 0.00000 0.00000 0.00000 1.48604 D18 -0.65557 0.00000 0.00000 0.00000 0.00000 -0.65557 D19 -2.69927 0.00000 0.00000 0.00000 0.00000 -2.69927 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13582 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13628 0.00000 0.00000 0.00000 0.00000 -3.13628 D30 0.95271 0.00000 0.00000 0.00000 0.00000 0.95271 D31 3.07485 0.00000 0.00000 0.00000 0.00000 3.07485 D32 -1.09203 0.00000 0.00000 0.00000 0.00000 -1.09203 D33 3.07679 0.00000 0.00000 0.00000 0.00000 3.07679 D34 -1.08426 0.00000 0.00000 0.00000 0.00000 -1.08426 D35 1.03205 0.00000 0.00000 0.00000 0.00000 1.03205 D36 -1.11124 0.00000 0.00000 0.00000 0.00000 -1.11124 D37 1.01089 0.00000 0.00000 0.00000 0.00000 1.01089 D38 3.12720 0.00000 0.00000 0.00000 0.00000 3.12720 D39 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D40 1.08947 0.00000 0.00000 0.00000 0.00000 1.08947 D41 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13059 D42 3.12831 0.00000 0.00000 0.00000 0.00000 3.12831 D43 -1.02309 0.00000 0.00000 0.00000 0.00000 -1.02309 D44 1.04004 0.00000 0.00000 0.00000 0.00000 1.04004 D45 1.02374 0.00000 0.00000 0.00000 0.00000 1.02374 D46 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12766 D47 -1.06453 0.00000 0.00000 0.00000 0.00000 -1.06453 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00704 0.00000 0.00000 0.00000 0.00000 1.00704 D55 3.10351 0.00000 0.00000 0.00000 0.00000 3.10351 D56 -1.08917 0.00000 0.00000 0.00000 0.00000 -1.08917 D57 -1.13154 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96492 0.00000 0.00000 0.00000 0.00000 0.96492 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08501 0.00000 0.00000 0.00000 0.00000 3.08501 D61 -1.10171 0.00000 0.00000 0.00000 0.00000 -1.10171 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36973 0.00000 0.00000 0.00000 0.00000 2.36973 D64 -0.78748 0.00000 0.00000 0.00000 0.00000 -0.78748 D65 -1.76452 0.00000 0.00000 0.00000 0.00000 -1.76452 D66 1.36146 0.00000 0.00000 0.00000 0.00000 1.36146 D67 0.30969 0.00000 0.00000 0.00000 0.00000 0.30969 D68 -2.84751 0.00000 0.00000 0.00000 0.00000 -2.84751 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02645 0.00000 0.00000 0.00000 0.00000 -0.02645 D73 2.83191 0.00000 0.00000 0.00000 0.00000 2.83191 D74 -0.30745 0.00000 0.00000 0.00000 0.00000 -0.30745 D75 -0.32086 0.00000 0.00000 0.00000 0.00000 -0.32086 D76 2.82297 0.00000 0.00000 0.00000 0.00000 2.82297 D77 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D78 -0.02752 0.00000 0.00000 0.00000 0.00000 -0.02752 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13625 0.00000 0.00000 0.00000 0.00000 -3.13625 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11602 0.00000 0.00000 0.00000 0.00000 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13508 0.00000 0.00000 0.00000 0.00000 -3.13508 D99 3.13841 0.00000 0.00000 0.00000 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.628750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992946 7.927729 6.677256 2 9 0 -2.006900 10.812498 2.835730 3 9 0 2.412075 9.469401 -0.000063 4 8 0 1.072962 8.393384 4.471256 5 7 0 1.117354 11.169681 5.084458 6 7 0 2.151956 10.906450 5.914628 7 7 0 2.699699 12.550888 4.462359 8 7 0 -0.511441 7.358186 6.486210 9 7 0 3.789766 4.281804 11.978497 10 6 0 3.071666 11.759259 5.503052 11 6 0 1.464077 12.145381 4.227374 12 6 0 -0.104804 10.396146 5.145380 13 6 0 -0.064468 9.169045 4.193476 14 6 0 -1.365231 8.319540 4.372185 15 6 0 -1.373878 7.104366 3.433522 16 6 0 -1.499435 7.859363 5.800369 17 6 0 -2.209323 7.235621 8.040515 18 6 0 -0.891010 7.007053 7.765297 19 6 0 2.997806 4.744147 11.268347 20 6 0 0.109613 6.428887 8.681347 21 6 0 -0.108446 6.398380 10.064176 22 6 0 0.832779 5.843525 10.916306 23 6 0 2.017450 5.316066 10.389547 24 6 0 2.251198 5.348795 9.010454 25 6 0 1.300509 5.902475 8.167272 26 6 0 0.062505 9.652429 2.751409 27 6 0 1.188008 9.325449 1.997178 28 6 0 1.313309 9.799690 0.701620 29 6 0 0.353038 10.600342 0.105871 30 6 0 -0.775480 10.932705 0.846936 31 6 0 -0.899172 10.457858 2.141362 32 1 0 4.042795 11.816533 5.974050 33 1 0 0.794524 12.524863 3.469006 34 1 0 0.904564 7.946396 5.320405 35 1 0 -2.219794 8.957188 4.135892 36 1 0 -2.757845 7.021981 8.945725 37 1 0 -1.011605 6.825524 10.485804 38 1 0 0.658208 5.825385 11.985862 39 1 0 3.169901 4.940282 8.605340 40 1 0 1.475311 5.924134 7.098115 41 1 0 1.961280 8.705363 2.430166 42 1 0 0.485554 10.953888 -0.909355 43 1 0 -1.558771 11.556032 0.432636 44 1 0 -0.946116 11.045207 4.900811 45 1 0 -0.210185 10.061435 6.177682 46 1 0 -0.494743 6.482383 3.614615 47 1 0 -2.270522 6.503063 3.599923 48 1 0 -1.365155 7.426808 2.389959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904234 0.000000 3 F 8.727978 5.419684 0.000000 4 O 4.649181 4.244127 4.789961 0.000000 5 N 5.471912 3.865918 5.515397 2.843556 0.000000 6 N 5.993697 5.175377 6.092318 3.092418 1.352359 7 N 7.660651 5.274467 5.430608 4.464436 2.190561 8 N 2.553184 5.243538 7.421315 2.764418 4.375543 9 N 9.348856 12.642844 13.126122 8.980244 10.105069 10 C 7.269037 5.814018 5.996897 4.048275 2.083785 11 C 6.607236 3.970004 5.092228 3.780202 1.344173 12 C 4.096474 3.020895 5.802509 2.419221 1.447666 13 C 4.035593 2.884000 4.879472 1.404478 2.488594 14 C 2.848916 2.997879 5.891245 2.441323 3.846280 15 C 3.717677 3.808979 5.631726 2.953894 5.045653 16 C 1.733257 4.215165 7.178937 2.944308 4.279990 17 C 1.718009 6.318609 9.539286 4.985320 5.939855 18 C 2.539609 6.326710 8.790583 4.077966 5.343023 19 C 8.191607 11.531739 12.233076 7.951251 9.113949 20 C 3.986074 7.607031 9.482243 4.744697 6.035584 21 C 4.704305 8.679805 10.820033 6.054463 7.004677 22 C 6.078620 9.902029 11.610695 6.935281 7.903124 23 C 6.760619 10.171840 11.195977 6.737070 7.951035 24 C 6.292517 9.279585 9.909323 5.591251 7.112086 25 C 4.975496 7.966971 8.981308 4.462839 6.105796 26 C 5.265230 2.373881 3.622785 2.358833 2.976218 27 C 6.429396 3.622420 2.346920 2.646327 3.596871 28 C 7.599756 4.074800 1.344893 4.030586 4.596145 29 C 7.843569 3.614755 2.351570 4.944244 5.068990 30 C 6.923848 2.342252 3.608210 4.795893 4.647104 31 C 5.599981 1.354614 4.065354 3.685075 3.637978 32 H 8.069631 6.888828 6.622559 4.774541 3.125379 33 H 6.765460 3.343832 4.897628 4.260417 2.133172 34 H 4.126982 4.781713 5.735810 0.974274 3.238907 35 H 2.848873 2.275505 6.230786 3.357467 4.114785 36 H 2.453895 7.229383 10.618147 6.047867 6.865126 37 H 4.432336 8.683905 11.343062 6.555790 7.251117 38 H 6.777321 10.756348 12.649794 7.952103 8.740806 39 H 7.114987 9.724742 9.753982 5.780287 7.444124 40 H 4.914961 7.361375 7.989404 3.627598 5.630161 41 H 6.571670 4.511203 2.587080 2.247774 3.718916 42 H 8.877740 4.500886 2.596536 5.987671 6.030881 43 H 7.363200 2.555097 4.506537 5.765311 5.380554 44 H 4.130853 2.333233 6.146476 3.360559 2.075362 45 H 3.542039 3.867936 6.737305 2.709381 2.045899 46 H 4.208303 4.652224 5.517043 2.616001 5.170112 47 H 3.467211 4.384600 6.609521 3.938454 5.954735 48 H 4.613192 3.474687 4.914454 3.348206 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473317 6.432072 0.000000 9 N 9.129013 11.227570 7.624285 0.000000 10 C 1.320055 1.359439 5.759748 9.917631 0.000000 11 C 2.203396 1.321520 5.649978 11.283820 2.088249 12 C 2.438261 3.602036 3.345502 9.962146 3.475049 13 C 3.300527 4.376046 2.955609 9.967286 4.273118 14 C 4.630534 5.868228 2.474321 10.036598 5.726831 15 C 5.748325 6.878746 3.182316 10.375292 6.761202 16 C 4.757148 6.436879 1.302955 8.885035 6.016025 17 C 6.084007 8.071788 2.305144 7.760271 7.402085 18 C 5.281091 7.384897 1.379649 6.862048 6.588173 19 C 8.206811 10.361251 6.482039 1.159860 9.080522 20 C 5.645748 7.873201 2.463316 5.387457 6.876641 21 C 6.530763 8.781765 3.726322 4.831208 7.723730 22 C 7.238109 9.493552 4.871023 3.508702 8.325374 23 C 7.162080 9.377615 5.079526 2.595296 8.154995 24 C 6.362510 8.529740 4.247545 3.509265 7.353169 25 C 5.553299 7.738572 2.868488 4.832020 6.673603 26 C 3.993035 4.275886 4.420600 11.308194 4.589697 27 C 4.333033 4.331949 5.187452 11.481909 4.665056 28 C 5.394785 4.861515 6.538512 12.796401 5.475900 29 C 6.088634 5.318876 7.208858 13.881437 6.153340 30 C 5.852527 5.269409 6.681940 13.747277 6.096158 31 C 4.873208 4.766516 5.351263 12.525934 5.363036 32 H 2.099298 2.151369 6.393765 9.637923 1.080838 33 H 3.231555 2.148749 6.124020 12.220104 3.147835 34 H 3.266651 5.015984 1.926178 8.129195 4.389489 35 H 5.106439 6.101039 3.316515 10.930712 6.141683 36 H 6.955774 8.969624 3.347921 7.718645 8.262989 37 H 6.896210 9.101398 4.065789 5.634874 8.114349 38 H 8.056574 10.295784 5.827840 3.491325 9.113862 39 H 6.623543 8.677944 4.887663 3.492279 7.492149 40 H 5.165459 7.236035 2.525493 5.645536 6.256298 41 H 4.125847 4.411704 4.937685 10.680912 4.472344 42 H 7.024662 6.025625 8.283565 14.883926 6.961002 43 H 6.651593 5.946678 7.440738 14.657017 6.869597 44 H 3.262687 3.968788 4.036900 10.875010 4.124941 45 H 2.522490 4.196085 2.737426 9.113353 3.756098 46 H 5.645126 6.910129 3.002227 9.651636 6.643108 47 H 6.656274 7.875473 3.486583 10.576464 7.732300 48 H 6.074642 6.861055 4.184831 11.331563 6.938794 11 12 13 14 15 11 C 0.000000 12 C 2.522686 0.000000 13 C 3.346069 1.553553 0.000000 14 C 4.760569 2.549275 1.563835 0.000000 15 C 5.839180 3.921330 2.560270 1.535517 0.000000 16 C 5.443039 2.968043 2.521210 1.506480 2.487519 17 C 7.220779 4.774906 4.810222 3.917144 4.683971 18 C 6.668265 4.355232 4.256206 3.668885 4.359692 19 C 10.329854 8.891682 8.888815 8.909353 9.277216 20 C 7.372296 5.318663 5.261155 4.931390 5.495151 21 C 8.340810 6.338510 6.491814 6.137519 6.787144 22 C 9.211609 7.410061 7.553845 7.333990 7.902602 23 C 9.215104 7.603451 7.587564 7.528083 7.942633 24 C 8.348114 6.779772 6.569620 6.589191 6.879345 25 C 7.383998 5.594624 5.322095 5.229824 5.568238 26 C 3.218336 2.512410 1.526217 2.538098 3.003515 27 C 3.605829 3.567762 2.533157 3.629262 3.682331 28 C 4.237445 4.702532 3.806447 4.778961 4.684980 29 C 4.539641 5.064382 4.351028 5.133804 5.126144 30 C 4.232441 4.383414 3.849074 4.427620 4.658829 31 C 3.575490 3.107886 2.562995 3.125091 3.625043 32 H 3.131901 4.461700 5.200889 6.636391 7.615717 33 H 1.080477 2.854900 3.538961 4.813005 5.838238 34 H 4.374843 2.655321 1.924542 2.488037 3.075816 35 H 4.872766 2.750063 2.166478 1.092111 2.154495 36 H 8.144734 5.732908 5.869244 4.953816 5.683884 37 H 8.578917 6.487816 6.781043 6.303449 7.067084 38 H 10.039219 8.262339 8.510206 8.263365 8.883000 39 H 8.601737 7.243029 6.914342 7.064447 7.216432 40 H 6.851657 5.129214 4.619231 4.608400 4.789580 41 H 3.912913 3.807864 2.725421 3.871172 3.833170 42 H 5.363128 6.108961 5.433882 6.185455 6.094004 43 H 4.887226 5.066489 4.698358 5.102194 5.371856 44 H 2.733666 1.090367 2.190345 2.807911 4.226837 45 H 3.309031 1.090314 2.180520 2.761911 4.198673 46 H 6.023454 4.220525 2.781792 2.169517 1.092033 47 H 6.795342 4.715386 3.510902 2.171526 1.092348 48 H 5.800481 4.242381 2.824862 2.173980 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734890 6.613663 5.702191 0.000000 20 C 3.596572 2.537509 1.474676 4.227597 0.000000 21 C 4.716925 3.034776 2.503545 3.719585 1.400249 22 C 5.972909 4.411631 3.775460 2.453550 2.420880 23 C 6.316439 5.202716 4.266763 1.435436 2.792161 24 C 5.538489 4.939347 3.764799 2.453793 2.421012 25 C 4.155879 3.756630 2.486852 3.720108 1.399863 26 C 3.866639 6.243141 5.748590 10.258920 6.749637 27 C 4.882215 7.240936 6.555035 10.498488 7.364178 28 C 6.137885 8.534797 7.909070 11.834347 8.745698 29 C 6.585737 8.991419 8.551386 12.879856 9.539344 30 C 5.874184 8.214129 7.955364 12.694162 9.079965 31 C 4.527784 6.848308 6.598241 11.451410 7.747365 32 H 6.812171 8.021472 7.119136 8.896079 7.199035 33 H 5.697753 7.609065 7.193426 11.234933 8.049753 34 H 2.452988 4.195294 3.175523 7.072062 3.772361 35 H 2.120051 4.267315 4.329119 9.790044 5.699087 36 H 3.489709 1.079779 2.208778 6.611400 2.940063 37 H 4.822873 2.753570 2.729222 4.584744 2.161137 38 H 6.859506 5.077132 4.648611 2.675374 3.403673 39 H 6.179936 5.875684 4.633381 2.675760 3.403981 40 H 3.778674 4.023015 2.686508 4.593603 2.150937 41 H 4.904134 7.143534 6.283585 9.740588 6.905670 42 H 7.650925 10.059227 9.629228 13.898514 10.611245 43 H 6.517779 8.773197 8.654885 13.585904 9.854560 44 H 3.356333 5.095722 4.951263 9.787920 6.059490 45 H 2.579468 3.930894 3.509031 8.029920 4.423349 46 H 2.771822 4.805803 4.202436 8.590632 5.102928 47 H 2.697422 4.501027 4.416719 9.468569 5.611721 48 H 3.440353 5.716463 5.412511 10.249774 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789164 2.407569 1.386120 0.000000 26 C 8.005912 9.042489 8.998167 7.904890 6.702714 27 C 8.678997 9.581274 9.337826 8.132048 7.056873 28 C 10.062195 10.964577 10.698347 9.472425 8.421663 29 C 10.818378 11.820447 11.681089 10.510631 9.378371 30 C 10.293812 11.396423 11.419655 10.343301 9.121418 31 C 8.937316 10.064362 10.147772 9.122050 7.867764 32 H 7.957281 8.390883 8.115091 7.366221 6.877967 33 H 9.046846 10.005199 10.067581 9.182892 8.135462 34 H 5.091749 5.978404 5.818363 4.709291 3.526901 35 H 6.793368 8.061458 8.385714 7.534695 6.162453 36 H 2.942639 4.261986 5.272401 5.281501 4.281299 37 H 1.084397 2.133402 3.385691 3.873405 3.401982 38 H 2.146848 1.083861 2.157584 3.408491 3.873000 39 H 3.873217 3.408599 2.157024 1.083981 2.147638 40 H 3.395691 3.872715 3.390750 2.142442 1.083569 41 H 8.239178 9.026528 8.651141 7.392618 6.419282 42 H 11.896381 12.887305 12.719942 11.529839 10.419504 43 H 11.021406 12.176189 12.282777 11.252761 9.998139 44 H 6.996788 8.149119 8.469475 7.717584 6.493441 45 H 5.341645 6.429082 6.724633 6.024283 4.851557 46 H 6.461665 7.448834 7.319229 6.159569 4.928073 47 H 6.817046 7.974643 8.117553 7.145078 5.828692 48 H 7.844144 8.946300 8.938158 7.824776 6.542683 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443020 2.785968 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559808 5.492796 6.270268 7.037681 7.091137 33 H 3.049865 3.543636 3.918435 3.899919 3.446031 34 H 3.196772 3.609150 4.993491 5.876987 5.634937 35 H 2.758449 4.040152 4.998685 5.055739 4.099505 36 H 7.296792 8.316130 9.604958 10.031215 9.209447 37 H 8.304575 9.118371 10.487189 11.128994 10.480098 38 H 10.013803 10.597403 11.981585 12.807324 12.337579 39 H 8.131958 8.174680 9.462007 10.593016 10.567309 40 H 5.898310 6.137674 7.480731 8.486336 8.320402 41 H 2.146037 1.081635 2.145994 3.402901 3.867496 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410125 3.868861 3.377267 2.162205 1.083386 44 H 2.752649 3.992885 4.928439 4.987701 4.059024 45 H 3.461357 4.469142 5.690061 6.121644 5.430978 46 H 3.332393 3.678421 4.770652 5.476094 5.248260 47 H 4.010174 4.743004 5.666723 5.989922 5.425478 48 H 2.668754 3.205894 3.956668 4.270897 3.875558 31 32 33 34 35 31 C 0.000000 32 H 6.399885 0.000000 33 H 2.983916 4.162720 0.000000 34 H 4.434775 5.025306 4.939853 0.000000 35 H 2.823864 7.125636 4.717961 3.490900 0.000000 36 H 7.845972 8.835569 8.537885 5.235525 5.212390 37 H 9.101440 8.415049 9.218460 5.622223 6.806253 38 H 10.990880 9.137350 10.836901 6.999121 8.928220 39 H 9.422528 7.414072 9.463098 4.995926 8.072194 40 H 7.124762 6.525018 7.563302 2.752372 5.623876 41 H 3.367021 5.154725 4.126631 3.169568 4.522642 42 H 3.386795 7.796112 4.661916 6.930403 6.063022 43 H 2.135603 7.883696 3.961840 6.556506 4.572204 44 H 2.821656 5.161009 2.696159 3.633690 2.562651 45 H 4.113847 4.605395 3.796688 2.539877 3.070309 46 H 4.258925 7.389813 6.180209 2.647851 3.061403 47 H 4.432652 8.586466 6.758233 3.889015 2.512482 48 H 3.076720 7.833346 5.640808 3.742875 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.336620 0.000000 38 H 4.726911 2.457382 0.000000 39 H 6.291860 4.957345 4.303480 0.000000 40 H 4.747477 4.298103 4.956560 2.472110 0.000000 41 H 8.219271 8.790059 10.064969 7.332761 5.455378 42 H 11.095139 12.212064 13.878688 11.571456 9.507766 43 H 9.719469 11.123995 13.085578 11.529162 9.238644 44 H 5.985820 7.000154 8.945297 8.242284 6.075924 45 H 4.836415 5.447321 7.241076 6.598842 4.561289 46 H 5.816659 6.899139 8.475772 6.380833 4.040733 47 H 5.392992 7.007440 8.908462 7.556103 5.157885 48 H 6.714278 8.125838 9.936796 8.085822 5.700264 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518488 0.000000 44 H 4.475701 5.984650 4.538819 0.000000 45 H 4.538509 7.176810 6.087533 1.771948 0.000000 46 H 3.518041 6.435965 6.082685 4.762079 4.411337 47 H 4.911884 6.909369 6.005896 4.906876 4.853024 48 H 3.563915 5.172126 4.573739 4.424114 4.756265 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319093 0.0729738 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4775309464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4350747296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3659 3554. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3661 3659. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 A.U. after 1 cycles NFock= 1 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 0.000000520 0.000001723 0.000001101 2 9 0.000000689 0.000002053 0.000001230 3 9 -0.000001796 -0.000000494 -0.000000612 4 8 -0.000000623 -0.000001017 0.000000193 5 7 0.000001464 0.000000606 0.000000991 6 7 0.000001368 -0.000001459 -0.000000632 7 7 0.000001969 -0.000000766 -0.000000253 8 7 -0.000000614 0.000000295 0.000000086 9 7 -0.000000033 -0.000003060 -0.000002200 10 6 0.000002022 -0.000002036 -0.000000756 11 6 0.000002543 -0.000001521 -0.000000547 12 6 0.000000623 0.000000883 0.000000336 13 6 0.000000014 0.000000440 -0.000000529 14 6 -0.000000054 0.000001446 0.000001306 15 6 -0.000001681 0.000001368 0.000000174 16 6 -0.000000396 0.000000279 0.000000722 17 6 0.000000576 0.000001399 0.000001204 18 6 -0.000000499 0.000000869 0.000000360 19 6 -0.000000928 -0.000002380 -0.000001607 20 6 0.000000243 0.000000036 -0.000000656 21 6 0.000000620 -0.000000698 0.000000680 22 6 0.000000471 -0.000000753 -0.000000763 23 6 0.000000430 -0.000001916 -0.000001523 24 6 -0.000000603 -0.000001567 -0.000000876 25 6 -0.000000011 -0.000000813 -0.000000689 26 6 -0.000000285 0.000000708 0.000000168 27 6 -0.000000957 0.000000024 -0.000000002 28 6 -0.000000861 -0.000000069 -0.000000442 29 6 -0.000000732 0.000000893 0.000000376 30 6 -0.000000363 0.000001240 0.000001178 31 6 -0.000000111 0.000000728 0.000000554 32 1 0.000002214 -0.000002291 -0.000001027 33 1 0.000001724 0.000000202 0.000000485 34 1 -0.000000501 0.000000020 -0.000000747 35 1 -0.000000295 0.000001827 0.000001204 36 1 0.000000145 0.000001474 0.000000954 37 1 0.000000862 -0.000000056 0.000000446 38 1 0.000000652 -0.000001205 -0.000000459 39 1 -0.000001078 -0.000002362 -0.000001842 40 1 -0.000000911 -0.000001291 -0.000000748 41 1 -0.000001121 -0.000000551 -0.000000673 42 1 -0.000001055 0.000000851 0.000000193 43 1 -0.000000032 0.000001892 0.000001020 44 1 0.000001037 0.000000871 0.000001040 45 1 0.000001544 -0.000000073 0.000000473 46 1 -0.000002215 0.000000929 0.000000171 47 1 -0.000002045 0.000001933 0.000000699 48 1 -0.000001928 0.000001393 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003060 RMS 0.000001122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000757 RMS 0.000000190 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 124 125 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 222 DE= -2.02D-10 DEPred=-7.63D-12 R= 2.65D+01 Trust test= 2.65D+01 RLast= 2.04D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00024 0.00077 0.00248 0.00392 Eigenvalues --- 0.00447 0.00742 0.00896 0.01006 0.01120 Eigenvalues --- 0.01291 0.01494 0.01662 0.01678 0.01789 Eigenvalues --- 0.01942 0.01960 0.02028 0.02081 0.02108 Eigenvalues --- 0.02146 0.02191 0.02221 0.02252 0.02296 Eigenvalues --- 0.02326 0.02348 0.02494 0.02583 0.02772 Eigenvalues --- 0.02900 0.03204 0.03351 0.03945 0.04386 Eigenvalues --- 0.04735 0.04835 0.05006 0.05120 0.05411 Eigenvalues --- 0.05544 0.05582 0.06046 0.06277 0.07151 Eigenvalues --- 0.07551 0.07919 0.08773 0.08808 0.10343 Eigenvalues --- 0.10793 0.11385 0.12225 0.12912 0.13137 Eigenvalues --- 0.13785 0.14015 0.14353 0.14630 0.14966 Eigenvalues --- 0.15204 0.15472 0.15656 0.15753 0.15967 Eigenvalues --- 0.16340 0.17347 0.17936 0.18470 0.19316 Eigenvalues --- 0.19821 0.19943 0.20616 0.21267 0.21354 Eigenvalues --- 0.22006 0.22251 0.22465 0.22769 0.23280 Eigenvalues --- 0.23493 0.24010 0.24758 0.25198 0.26160 Eigenvalues --- 0.26206 0.27291 0.27868 0.28698 0.29601 Eigenvalues --- 0.30351 0.31016 0.31384 0.32633 0.33081 Eigenvalues --- 0.33871 0.33932 0.33989 0.34609 0.34798 Eigenvalues --- 0.34937 0.35182 0.35312 0.35514 0.35565 Eigenvalues --- 0.35651 0.35714 0.35845 0.36000 0.36098 Eigenvalues --- 0.36638 0.37009 0.37644 0.38082 0.38942 Eigenvalues --- 0.40961 0.41212 0.42119 0.42613 0.43086 Eigenvalues --- 0.44135 0.44507 0.45356 0.46349 0.46662 Eigenvalues --- 0.47628 0.47880 0.48182 0.48820 0.50027 Eigenvalues --- 0.51372 0.51692 0.52578 0.55095 0.58240 Eigenvalues --- 0.59294 0.63484 1.24667 Eigenvalue 1 is 7.98D-10 Eigenvector: D59 D57 D58 D18 D62 1 0.25225 0.24579 0.24234 0.22279 0.21614 D60 D61 D56 D19 D54 1 0.20967 0.20622 0.19556 0.19078 0.18909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 222 221 RFO step: Lambda=-3.66960380D-11. DidBck=F Rises=F RFO-DIIS coefs: 3.67815 -2.67815 Iteration 1 RMS(Cart)= 0.00012215 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 3.27538 0.00000 0.00000 -0.00006 -0.00006 3.27532 R2 3.24657 0.00000 0.00000 -0.00002 -0.00002 3.24654 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00005 0.00005 2.54152 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00001 0.00001 1.84112 R7 2.55559 0.00000 0.00000 0.00001 0.00001 2.55559 R8 2.54012 0.00000 0.00000 -0.00001 -0.00001 2.54011 R9 2.73569 0.00000 0.00000 -0.00002 -0.00002 2.73567 R10 2.49454 0.00000 0.00000 -0.00001 -0.00001 2.49453 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56897 R12 2.49731 0.00000 0.00000 0.00002 0.00002 2.49733 R13 2.46223 0.00000 0.00000 -0.00003 -0.00003 2.46220 R14 2.60716 0.00000 0.00000 0.00005 0.00005 2.60721 R15 2.19182 0.00000 0.00000 0.00002 0.00002 2.19183 R16 2.04249 0.00000 0.00000 -0.00001 -0.00001 2.04247 R17 2.04180 0.00000 0.00000 0.00004 0.00004 2.04184 R18 2.93579 0.00000 0.00000 -0.00005 -0.00005 2.93574 R19 2.06049 0.00000 0.00000 0.00001 0.00001 2.06051 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 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 2.84683 0.00000 0.00000 -0.00007 -0.00007 2.84676 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06364 0.00000 0.00000 -0.00004 -0.00004 2.06361 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06425 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58135 0.00000 0.00000 0.00004 0.00004 2.58140 R30 2.04049 0.00000 0.00000 0.00003 0.00003 2.04052 R31 2.78673 0.00000 0.00000 -0.00002 -0.00002 2.78671 R32 2.71258 0.00000 0.00000 -0.00004 -0.00004 2.71254 R33 2.64609 0.00000 0.00000 0.00001 0.00001 2.64610 R34 2.64536 0.00000 0.00000 -0.00004 -0.00004 2.64532 R35 2.61841 0.00000 0.00000 -0.00004 -0.00004 2.61836 R36 2.04921 0.00000 0.00000 0.00002 0.00002 2.04924 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 -0.00002 -0.00002 2.04818 R39 2.64400 0.00000 0.00000 -0.00004 -0.00004 2.64396 R40 2.61939 0.00000 0.00000 0.00001 0.00001 2.61940 R41 2.04843 0.00000 0.00000 -0.00002 -0.00002 2.04841 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63380 0.00000 0.00000 -0.00006 -0.00006 2.63375 R44 2.63595 0.00000 0.00000 -0.00007 -0.00007 2.63588 R45 2.61785 0.00000 0.00000 -0.00003 -0.00003 2.61782 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 -0.00002 -0.00002 2.61715 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 2.61597 0.00000 0.00000 -0.00003 -0.00003 2.61594 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00001 0.00001 1.56333 A2 1.86062 0.00000 0.00000 -0.00006 -0.00006 1.86056 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11300 0.00000 0.00000 0.00001 0.00001 2.11301 A5 2.25552 0.00000 0.00000 -0.00002 -0.00002 2.25550 A6 1.78838 0.00000 0.00000 -0.00001 -0.00001 1.78837 A7 1.78572 0.00000 0.00000 -0.00003 -0.00003 1.78569 A8 1.95766 0.00000 0.00000 0.00001 0.00001 1.95767 A9 2.00893 0.00000 0.00000 0.00003 0.00003 2.00896 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15147 0.00000 0.00000 -0.00002 -0.00002 2.15144 A12 1.92894 0.00000 0.00000 0.00002 0.00002 1.92896 A13 2.14437 0.00000 0.00000 0.00001 0.00002 2.14438 A14 2.20985 0.00000 0.00000 -0.00004 -0.00004 2.20982 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90063 0.00000 0.00000 0.00003 0.00003 1.90066 A17 1.86030 0.00000 0.00000 -0.00004 -0.00004 1.86025 A18 1.93134 0.00000 0.00000 0.00003 0.00003 1.93137 A19 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A20 1.89708 0.00000 0.00000 -0.00003 -0.00003 1.89706 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86964 0.00000 0.00000 0.00004 0.00004 1.86968 A24 1.91501 0.00000 0.00000 -0.00002 -0.00003 1.91498 A25 1.90809 0.00000 0.00000 0.00001 0.00001 1.90810 A26 1.92754 0.00000 0.00000 -0.00002 -0.00002 1.92752 A27 1.94413 0.00000 0.00000 0.00009 0.00009 1.94422 A28 1.92663 0.00000 0.00000 -0.00004 -0.00004 1.92659 A29 1.88490 0.00000 0.00000 -0.00009 -0.00009 1.88481 A30 1.91483 0.00000 0.00000 0.00010 0.00010 1.91494 A31 1.90222 0.00000 0.00000 -0.00002 -0.00002 1.90220 A32 1.88995 0.00000 0.00000 -0.00005 -0.00005 1.88990 A33 1.92286 0.00000 0.00000 0.00005 0.00005 1.92291 A34 1.92530 0.00000 0.00000 -0.00001 -0.00001 1.92529 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 -0.00002 -0.00002 1.89665 A38 1.89083 0.00000 0.00000 -0.00002 -0.00002 1.89081 A39 1.98478 0.00000 0.00000 0.00002 0.00002 1.98480 A40 2.14640 0.00000 0.00000 -0.00002 -0.00002 2.14638 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00001 0.00001 1.92596 A43 2.10973 0.00000 0.00000 0.00001 0.00001 2.10974 A44 2.24729 0.00000 0.00000 -0.00002 -0.00002 2.24727 A45 1.99295 0.00000 0.00000 -0.00005 -0.00005 1.99290 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20844 0.00000 0.00000 0.00004 0.00004 2.20848 A48 2.11336 0.00000 0.00000 -0.00001 -0.00001 2.11335 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07939 0.00000 0.00000 0.00001 0.00001 2.07940 A51 2.10630 0.00000 0.00000 -0.00001 -0.00001 2.10630 A52 2.10029 0.00000 0.00000 0.00001 0.00001 2.10030 A53 2.07645 0.00000 0.00000 -0.00001 -0.00001 2.07644 A54 2.08794 0.00000 0.00000 0.00001 0.00001 2.08795 A55 2.09921 0.00000 0.00000 -0.00002 -0.00002 2.09919 A56 2.09600 0.00000 0.00000 0.00001 0.00001 2.09601 A57 2.09185 0.00000 0.00000 0.00002 0.00002 2.09186 A58 2.09285 0.00000 0.00000 -0.00001 -0.00001 2.09285 A59 2.09848 0.00000 0.00000 -0.00001 -0.00001 2.09847 A60 2.08788 0.00000 0.00000 0.00001 0.00001 2.08789 A61 2.09572 0.00000 0.00000 0.00001 0.00001 2.09573 A62 2.09958 0.00000 0.00000 -0.00002 -0.00002 2.09956 A63 2.10633 0.00000 0.00000 -0.00001 -0.00001 2.10632 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00001 0.00001 2.09158 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 -0.00002 -0.00002 2.13973 A68 2.04377 0.00000 0.00000 0.00002 0.00002 2.04379 A69 2.09303 0.00000 0.00000 -0.00002 -0.00002 2.09302 A70 2.08884 0.00000 0.00000 0.00003 0.00003 2.08887 A71 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A72 2.06890 0.00000 0.00000 -0.00001 -0.00001 2.06889 A73 2.07604 0.00000 0.00000 -0.00001 -0.00001 2.07602 A74 2.13825 0.00000 0.00000 0.00002 0.00002 2.13827 A75 2.06200 0.00000 0.00000 -0.00003 -0.00003 2.06198 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00002 0.00002 2.11865 A78 2.08163 0.00000 0.00000 -0.00001 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00001 0.00001 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00001 0.00001 2.08378 A82 2.05169 0.00000 0.00000 -0.00002 -0.00002 2.05168 A83 2.14768 0.00000 0.00000 0.00001 0.00001 2.14768 A84 3.14150 0.00000 0.00000 0.00006 0.00006 3.14156 A85 3.14189 0.00000 0.00000 0.00003 0.00003 3.14192 D1 0.00026 0.00000 0.00000 -0.00005 -0.00005 0.00020 D2 3.12760 0.00000 0.00000 -0.00001 -0.00001 3.12759 D3 0.00807 0.00000 0.00000 0.00001 0.00001 0.00808 D4 -3.11310 0.00000 0.00000 -0.00005 -0.00005 -3.11315 D5 1.26446 0.00000 0.00000 0.00035 0.00035 1.26481 D6 -0.84898 0.00000 0.00000 0.00038 0.00038 -0.84859 D7 -2.95001 0.00000 0.00000 0.00038 0.00038 -2.94963 D8 0.00507 0.00000 0.00000 0.00003 0.00003 0.00510 D9 3.08668 0.00000 0.00000 -0.00015 -0.00015 3.08653 D10 -0.00607 0.00000 0.00000 -0.00006 -0.00006 -0.00614 D11 -3.14014 0.00000 0.00000 -0.00010 -0.00010 -3.14024 D12 -3.08132 0.00000 0.00000 0.00014 0.00014 -3.08119 D13 0.06779 0.00000 0.00000 0.00010 0.00010 0.06789 D14 -1.58257 0.00000 0.00000 -0.00002 -0.00002 -1.58259 D15 2.55900 0.00000 0.00000 -0.00007 -0.00007 2.55893 D16 0.51530 0.00000 0.00000 -0.00003 -0.00003 0.51527 D17 1.48604 0.00000 0.00000 -0.00023 -0.00023 1.48581 D18 -0.65557 0.00000 0.00000 -0.00029 -0.00029 -0.65586 D19 -2.69927 0.00000 0.00000 -0.00025 -0.00025 -2.69952 D20 -0.00262 0.00000 0.00000 0.00001 0.00001 -0.00261 D21 3.13200 0.00000 0.00000 0.00005 0.00005 3.13205 D22 -0.00085 0.00000 0.00000 -0.00004 -0.00004 -0.00090 D23 -3.13534 0.00000 0.00000 -0.00009 -0.00009 -3.13543 D24 0.00411 0.00000 0.00000 0.00006 0.00006 0.00417 D25 3.13783 0.00000 0.00000 0.00010 0.00010 3.13793 D26 -0.00853 0.00000 0.00000 0.00008 0.00008 -0.00845 D27 -3.13582 0.00000 0.00000 0.00003 0.00003 -3.13579 D28 0.01516 0.00000 0.00000 -0.00007 -0.00007 0.01508 D29 -3.13628 0.00000 0.00000 -0.00008 -0.00008 -3.13636 D30 0.95271 0.00000 0.00000 -0.00001 -0.00001 0.95270 D31 3.07485 0.00000 0.00000 -0.00004 -0.00004 3.07481 D32 -1.09203 0.00000 0.00000 -0.00007 -0.00007 -1.09210 D33 3.07679 0.00000 0.00000 0.00004 0.00004 3.07684 D34 -1.08426 0.00000 0.00000 0.00002 0.00002 -1.08424 D35 1.03205 0.00000 0.00000 -0.00001 -0.00001 1.03204 D36 -1.11124 0.00000 0.00000 0.00004 0.00004 -1.11120 D37 1.01089 0.00000 0.00000 0.00001 0.00001 1.01091 D38 3.12720 0.00000 0.00000 -0.00002 -0.00002 3.12719 D39 -1.04232 0.00000 0.00000 -0.00012 -0.00012 -1.04244 D40 1.08947 0.00000 0.00000 0.00004 0.00004 1.08951 D41 -3.13059 0.00000 0.00000 -0.00010 -0.00010 -3.13068 D42 3.12831 0.00000 0.00000 -0.00010 -0.00010 3.12820 D43 -1.02309 0.00000 0.00000 0.00006 0.00006 -1.02303 D44 1.04004 0.00000 0.00000 -0.00008 -0.00008 1.03996 D45 1.02374 0.00000 0.00000 -0.00009 -0.00009 1.02365 D46 -3.12766 0.00000 0.00000 0.00008 0.00008 -3.12758 D47 -1.06453 0.00000 0.00000 -0.00006 -0.00006 -1.06459 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 -0.00001 -0.00001 -3.13851 D50 2.04345 0.00000 0.00000 0.00003 0.00003 2.04347 D51 -1.06626 0.00000 0.00000 0.00002 0.00002 -1.06624 D52 -2.13104 0.00000 0.00000 -0.00001 -0.00001 -2.13105 D53 1.04244 0.00000 0.00000 -0.00002 -0.00002 1.04242 D54 1.00704 0.00000 0.00000 0.00000 0.00000 1.00704 D55 3.10351 0.00000 0.00000 0.00002 0.00002 3.10353 D56 -1.08917 0.00000 0.00000 -0.00001 -0.00001 -1.08918 D57 -1.13154 0.00000 0.00000 -0.00009 -0.00009 -1.13163 D58 0.96492 0.00000 0.00000 -0.00006 -0.00006 0.96486 D59 3.05543 0.00000 0.00000 -0.00009 -0.00009 3.05533 D60 3.08501 0.00000 0.00000 -0.00007 -0.00007 3.08494 D61 -1.10171 0.00000 0.00000 -0.00005 -0.00005 -1.10176 D62 0.98880 0.00000 0.00000 -0.00008 -0.00008 0.98872 D63 2.36973 0.00000 0.00000 -0.00010 -0.00010 2.36962 D64 -0.78748 0.00000 0.00000 -0.00005 -0.00005 -0.78753 D65 -1.76452 0.00000 0.00000 0.00006 0.00006 -1.76447 D66 1.36146 0.00000 0.00000 0.00011 0.00011 1.36157 D67 0.30969 0.00000 0.00000 0.00006 0.00006 0.30975 D68 -2.84751 0.00000 0.00000 0.00011 0.00011 -2.84740 D69 -0.01466 0.00000 0.00000 0.00003 0.00003 -0.01463 D70 3.13762 0.00000 0.00000 0.00004 0.00004 3.13766 D71 3.10445 0.00000 0.00000 0.00010 0.00010 3.10455 D72 -0.02645 0.00000 0.00000 0.00011 0.00011 -0.02634 D73 2.83191 0.00000 0.00000 0.00001 0.00001 2.83192 D74 -0.30745 0.00000 0.00000 0.00002 0.00002 -0.30743 D75 -0.32086 0.00000 0.00000 0.00000 0.00000 -0.32086 D76 2.82297 0.00000 0.00000 0.00001 0.00001 2.82298 D77 3.13261 0.00000 0.00000 0.00001 0.00001 3.13262 D78 -0.02752 0.00000 0.00000 0.00007 0.00007 -0.02746 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 0.00000 0.00005 0.00005 3.11190 D81 -3.13625 0.00000 0.00000 -0.00007 -0.00007 -3.13633 D82 -0.00116 0.00000 0.00000 -0.00008 -0.00008 -0.00125 D83 0.00753 0.00000 0.00000 -0.00006 -0.00006 0.00747 D84 -3.14057 0.00000 0.00000 -0.00007 -0.00007 -3.14064 D85 0.00728 0.00000 0.00000 0.00007 0.00007 0.00735 D86 3.13920 0.00000 0.00000 -0.00001 -0.00001 3.13920 D87 -3.11602 0.00000 0.00000 0.00001 0.00001 -3.11601 D88 0.01590 0.00000 0.00000 -0.00006 -0.00006 0.01584 D89 3.13796 0.00000 0.00000 -0.00006 -0.00006 3.13790 D90 0.00039 0.00000 0.00000 -0.00008 -0.00008 0.00032 D91 0.00602 0.00000 0.00000 0.00002 0.00002 0.00604 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D94 0.00318 0.00000 0.00000 0.00015 0.00015 0.00333 D95 -0.00401 0.00000 0.00000 0.00001 0.00001 -0.00399 D96 3.14075 0.00000 0.00000 0.00017 0.00017 3.14091 D97 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D98 -3.13508 0.00000 0.00000 0.00006 0.00007 -3.13501 D99 3.13841 0.00000 0.00000 -0.00010 -0.00010 3.13831 D100 0.00335 0.00000 0.00000 -0.00009 -0.00009 0.00326 D101 -3.10966 0.00000 0.00000 0.00006 0.00006 -3.10960 D102 0.02721 0.00000 0.00000 0.00004 0.00004 0.02725 D103 0.00176 0.00000 0.00000 0.00007 0.00007 0.00182 D104 3.13862 0.00000 0.00000 0.00005 0.00005 3.13867 D105 -0.02214 0.00000 0.00000 0.00005 0.00005 -0.02209 D106 3.10872 0.00000 0.00000 -0.00002 -0.00002 3.10870 D107 -3.13280 0.00000 0.00000 0.00004 0.00004 -3.13276 D108 -0.00193 0.00000 0.00000 -0.00003 -0.00003 -0.00197 D109 3.13917 0.00000 0.00000 0.00005 0.00005 3.13922 D110 -0.00044 0.00000 0.00000 -0.00002 -0.00002 -0.00045 D111 0.00233 0.00000 0.00000 0.00007 0.00007 0.00241 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 -0.00014 -0.00014 -3.14056 D114 0.00063 0.00000 0.00000 -0.00002 -0.00002 0.00061 D115 -0.00083 0.00000 0.00000 -0.00006 -0.00006 -0.00089 D116 3.14022 0.00000 0.00000 0.00005 0.00005 3.14027 D117 0.00069 0.00000 0.00000 0.00010 0.00010 0.00079 D118 3.14116 0.00000 0.00000 0.00010 0.00010 3.14126 D119 -3.14036 0.00000 0.00000 -0.00002 -0.00002 -3.14037 D120 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00010 D121 3.13177 0.00000 0.00000 -0.00013 -0.00013 3.13164 D122 0.00071 0.00000 0.00000 -0.00005 -0.00005 0.00066 D123 -0.00873 0.00000 0.00000 -0.00013 -0.00013 -0.00885 D124 -3.13978 0.00000 0.00000 -0.00005 -0.00005 -3.13983 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000538 0.000006 NO RMS Displacement 0.000122 0.000004 NO Predicted change in Energy=-2.523339D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992840 7.927857 6.677169 2 9 0 -2.006893 10.812380 2.835833 3 9 0 2.412099 9.469565 -0.000022 4 8 0 1.073040 8.393398 4.471294 5 7 0 1.117278 11.169641 5.084549 6 7 0 2.151842 10.906450 5.914784 7 7 0 2.699721 12.550716 4.462345 8 7 0 -0.511368 7.358248 6.486184 9 7 0 3.789840 4.281906 11.978426 10 6 0 3.071598 11.759167 5.503134 11 6 0 1.464097 12.145195 4.227348 12 6 0 -0.104849 10.396074 5.145382 13 6 0 -0.064408 9.169015 4.193467 14 6 0 -1.365144 8.319451 4.372141 15 6 0 -1.373915 7.104325 3.433413 16 6 0 -1.499351 7.859369 5.800315 17 6 0 -2.209282 7.235787 8.040469 18 6 0 -0.890950 7.007137 7.765300 19 6 0 2.997828 4.744264 11.268330 20 6 0 0.109642 6.428934 8.681341 21 6 0 -0.108422 6.398443 10.064177 22 6 0 0.832773 5.843570 10.916288 23 6 0 2.017465 5.316140 10.389547 24 6 0 2.251199 5.348848 9.010473 25 6 0 1.300499 5.902490 8.167268 26 6 0 0.062543 9.652417 2.751434 27 6 0 1.188040 9.325514 1.997218 28 6 0 1.313329 9.799839 0.701708 29 6 0 0.353048 10.600483 0.105985 30 6 0 -0.775526 10.932678 0.847043 31 6 0 -0.899173 10.457773 2.141433 32 1 0 4.042726 11.816415 5.974119 33 1 0 0.794625 12.524578 3.468832 34 1 0 0.904429 7.946156 5.320274 35 1 0 -2.219676 8.957165 4.135892 36 1 0 -2.757820 7.022258 8.945715 37 1 0 -1.011595 6.825577 10.485814 38 1 0 0.658188 5.825457 11.985834 39 1 0 3.169837 4.940225 8.605343 40 1 0 1.475270 5.924077 7.098098 41 1 0 1.961342 8.705437 2.430161 42 1 0 0.485553 10.954057 -0.909238 43 1 0 -1.558891 11.555919 0.432756 44 1 0 -0.946198 11.045105 4.900832 45 1 0 -0.210233 10.061349 6.177680 46 1 0 -0.494816 6.482279 3.614353 47 1 0 -2.270584 6.503061 3.599856 48 1 0 -1.365281 7.426819 2.389861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903919 0.000000 3 F 8.727835 5.419660 0.000000 4 O 4.649086 4.244078 4.789977 0.000000 5 N 5.471624 3.865851 5.515404 2.843512 0.000000 6 N 5.993413 5.175313 6.092397 3.092395 1.352361 7 N 7.660386 5.274426 5.430372 4.464243 2.190578 8 N 2.553162 5.243347 7.421265 2.764356 4.375361 9 N 9.348853 12.642635 13.126050 8.980112 10.104901 10 C 7.268748 5.813946 5.996827 4.048126 2.083776 11 C 6.606954 3.969947 5.091990 3.780002 1.344166 12 C 4.096212 3.020777 5.802467 2.419200 1.447654 13 C 4.035463 2.883932 4.879423 1.404478 2.488556 14 C 2.848841 2.997795 5.891191 2.441320 3.846235 15 C 3.717671 3.808862 5.631761 2.954064 5.045699 16 C 1.733226 4.214976 7.178863 2.944262 4.279832 17 C 1.717996 6.318323 9.539204 4.985249 5.939584 18 C 2.539626 6.326519 8.790557 4.077922 5.342830 19 C 8.191589 11.531534 12.233042 7.951144 9.113785 20 C 3.986085 7.606858 9.482236 4.744655 6.035440 21 C 4.704339 8.679631 10.820024 6.054423 7.004524 22 C 6.078627 9.901845 11.610682 6.935222 7.902984 23 C 6.760620 10.171662 11.195973 6.737000 7.950900 24 C 6.292499 9.279424 9.909350 5.591197 7.111981 25 C 4.975467 7.966810 8.981331 4.462801 6.105703 26 C 5.265060 2.373858 3.622756 2.358845 2.976216 27 C 6.429242 3.622381 2.346921 2.646341 3.596863 28 C 7.599575 4.074752 1.344917 4.030583 4.596095 29 C 7.843364 3.614733 2.351575 4.944243 5.068934 30 C 6.923569 2.342226 3.608209 4.795867 4.647077 31 C 5.599716 1.354615 4.065330 3.685041 3.637962 32 H 8.069346 6.888745 6.622462 4.774365 3.125363 33 H 6.765217 3.343772 4.897170 4.260176 2.133191 34 H 4.126767 4.781578 5.735800 0.974281 3.239093 35 H 2.848744 2.275358 6.230705 3.357426 4.114640 36 H 2.453904 7.229079 10.618079 6.047807 6.864821 37 H 4.432396 8.683745 11.343064 6.555777 7.250975 38 H 6.777316 10.756141 12.649762 7.952027 8.740641 39 H 7.114941 9.724607 9.754045 5.780253 7.444099 40 H 4.914909 7.361241 7.989458 3.627593 5.630140 41 H 6.571577 4.511171 2.587057 2.247815 3.718940 42 H 8.877538 4.500880 2.596531 5.987675 6.030841 43 H 7.362862 2.555061 4.506543 5.765275 5.380546 44 H 4.130539 2.333122 6.146451 3.360562 2.075378 45 H 3.541776 3.867812 6.737272 2.709355 2.045857 46 H 4.208404 4.652123 5.517041 2.616276 5.170270 47 H 3.467211 4.384460 6.609598 3.938604 5.954736 48 H 4.613133 3.474562 4.914565 3.348440 5.237667 6 7 8 9 10 6 N 0.000000 7 N 2.261274 0.000000 8 N 4.473134 6.431853 0.000000 9 N 9.128822 11.227335 7.624237 0.000000 10 C 1.320050 1.359442 5.759524 9.917395 0.000000 11 C 2.203388 1.321528 5.649749 11.283599 2.088230 12 C 2.438262 3.602032 3.345354 9.962036 3.475029 13 C 3.300511 4.375912 2.955537 9.967179 4.273014 14 C 4.630497 5.868123 2.474273 10.036494 5.726733 15 C 5.748419 6.878690 3.182432 10.375340 6.761204 16 C 4.756996 6.436699 1.302939 8.884979 6.015838 17 C 6.083725 8.071539 2.305149 7.760309 7.401806 18 C 5.280874 7.384693 1.379673 6.862005 6.587941 19 C 8.206625 10.361032 6.481997 1.159869 9.080297 20 C 5.645580 7.873033 2.463330 5.387426 6.876450 21 C 6.530573 8.781608 3.726342 4.831204 7.723536 22 C 7.237938 9.493402 4.871016 3.508728 8.325195 23 C 7.161922 9.377435 5.079512 2.595282 8.154804 24 C 6.362398 8.529568 4.247529 3.509206 7.353004 25 C 5.553206 7.738423 2.868473 4.831980 6.673460 26 C 3.993063 4.275753 4.420513 11.308073 4.589625 27 C 4.333082 4.331739 5.187383 11.481806 4.664966 28 C 5.394799 4.861255 6.538429 12.796292 5.475780 29 C 6.088630 5.318661 7.208762 13.881312 6.153233 30 C 5.852536 5.269327 6.681785 13.747110 6.096116 31 C 4.873211 4.766454 5.351104 12.525759 5.362992 32 H 2.099285 2.151353 6.393530 9.637660 1.080830 33 H 3.231572 2.148754 6.123806 12.219908 3.147831 34 H 3.266929 5.016083 1.925996 8.129164 4.389660 35 H 5.106304 6.100873 3.316433 10.930585 6.141510 36 H 6.955450 8.969348 3.347945 7.718726 8.262675 37 H 6.896026 9.101277 4.065834 5.634886 8.114177 38 H 8.056373 10.295623 5.827818 3.491397 9.113664 39 H 6.623539 8.677846 4.887631 3.492202 7.492084 40 H 5.165465 7.235939 2.525473 5.645491 6.256233 41 H 4.125935 4.411479 4.937664 10.680843 4.472258 42 H 7.024675 6.025427 8.283475 14.883811 6.960916 43 H 6.651615 5.946679 7.440547 14.656831 6.869605 44 H 3.262694 3.968861 4.036748 10.874891 4.124964 45 H 2.522441 4.196088 2.737264 9.113244 3.756064 46 H 5.645359 6.910144 3.002500 9.651821 6.643219 47 H 6.656319 7.875401 3.486700 10.576517 7.732271 48 H 6.074790 6.861032 4.184941 11.331652 6.938847 11 12 13 14 15 11 C 0.000000 12 C 2.522658 0.000000 13 C 3.345911 1.553528 0.000000 14 C 4.760450 2.549236 1.563840 0.000000 15 C 5.839093 3.921348 2.560358 1.535519 0.000000 16 C 5.442843 2.967902 2.521149 1.506442 2.487580 17 C 7.220518 4.774681 4.810122 3.917082 4.684025 18 C 6.668057 4.355091 4.256157 3.668863 4.359810 19 C 10.329643 8.891572 8.888723 8.909260 9.277282 20 C 7.372126 5.318572 5.261117 4.931355 5.495257 21 C 8.340656 6.338423 6.491782 6.137500 6.787251 22 C 9.211459 7.409979 7.553797 7.333942 7.902684 23 C 9.214928 7.603369 7.587506 7.528021 7.942725 24 C 8.347942 6.779704 6.569571 6.589124 6.879445 25 C 7.383840 5.594560 5.322054 5.229757 5.568329 26 C 3.218170 2.512375 1.526189 2.538065 3.003543 27 C 3.605591 3.567716 2.533107 3.629211 3.682383 28 C 4.237165 4.702442 3.806374 4.778896 4.685006 29 C 4.539405 5.064284 4.350964 5.133749 5.126139 30 C 4.232325 4.383317 3.848994 4.427518 4.658719 31 C 3.575400 3.107808 2.562924 3.124997 3.624942 32 H 3.131873 4.461676 5.200768 6.636275 7.615706 33 H 1.080496 2.854891 3.538762 4.812864 5.838062 34 H 4.374888 2.655434 1.924506 2.487824 3.075675 35 H 4.872585 2.749913 2.166420 1.092116 2.154485 36 H 8.144449 5.732663 5.869148 4.953771 5.683961 37 H 8.578798 6.487746 6.781039 6.303464 7.067202 38 H 10.039058 8.262237 8.510141 8.263305 8.883066 39 H 8.601626 7.243009 6.914308 7.064363 7.216500 40 H 6.851543 5.129194 4.619211 4.608320 4.789651 41 H 3.912680 3.807863 2.725402 3.871147 3.833277 42 H 5.362917 6.108874 5.433824 6.185401 6.093987 43 H 4.887191 5.066391 4.698270 5.102059 5.371670 44 H 2.733733 1.090373 2.190350 2.807885 4.226820 45 H 3.309016 1.090315 2.180510 2.761883 4.198708 46 H 6.023431 4.220653 2.781938 2.169543 1.092014 47 H 6.795238 4.715358 3.510968 2.171524 1.092354 48 H 5.800415 4.242412 2.824980 2.173988 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431285 0.000000 18 C 2.226571 1.366016 0.000000 19 C 7.734836 6.613680 5.702141 0.000000 20 C 3.596570 2.537546 1.474664 4.227557 0.000000 21 C 4.716938 3.034823 2.503537 3.719554 1.400256 22 C 5.972892 4.411656 3.775426 2.453542 2.420859 23 C 6.316412 5.202750 4.266734 1.435414 2.792144 24 C 5.538453 4.939366 3.764768 2.453751 2.420987 25 C 4.155840 3.756637 2.486820 3.720080 1.399841 26 C 3.866549 6.243010 5.748521 10.258819 6.749582 27 C 4.882130 7.240831 6.554986 10.498415 7.364144 28 C 6.137783 8.534668 7.909005 11.834268 8.745651 29 C 6.585627 8.991260 8.551302 12.879756 9.539277 30 C 5.874015 8.213893 7.955217 12.694011 9.079838 31 C 4.527619 6.848081 6.598094 11.451247 7.747236 32 H 6.811977 8.021194 7.118893 8.895831 7.198830 33 H 5.697571 7.608852 7.193258 11.234748 8.049617 34 H 2.452780 4.195149 3.175420 7.072043 3.772322 35 H 2.119983 4.267197 4.329056 9.789921 5.699016 36 H 3.489706 1.079797 2.208804 6.611451 2.940114 37 H 4.822917 2.753623 2.729234 4.584721 2.161162 38 H 6.859477 5.077137 4.648560 2.675389 3.403640 39 H 6.179878 5.875679 4.633334 2.675722 3.403941 40 H 3.778620 4.023005 2.686480 4.593580 2.150925 41 H 4.904096 7.143495 6.283589 9.740556 6.905687 42 H 7.650820 10.059072 9.629151 13.898426 10.611186 43 H 6.517569 8.772904 8.654696 13.585728 9.854397 44 H 3.356182 5.095449 4.951102 9.787797 6.059380 45 H 2.579330 3.930646 3.508864 8.029805 4.423243 46 H 2.771985 4.806003 4.202708 8.590846 5.103193 47 H 2.697479 4.501077 4.416832 9.468634 5.611815 48 H 3.440388 5.716485 5.412621 10.249879 6.538646 21 22 23 24 25 21 C 0.000000 22 C 1.385578 0.000000 23 C 2.407621 1.399690 0.000000 24 C 2.789221 2.426688 1.399124 0.000000 25 C 2.414392 2.789148 2.407565 1.386126 0.000000 26 C 8.005859 9.042423 8.998099 7.904839 6.702667 27 C 8.678962 9.581230 9.337785 8.132031 7.056860 28 C 10.062142 10.964518 10.698299 9.472408 8.421644 29 C 10.818303 11.820365 11.681020 10.510593 9.378332 30 C 10.293682 11.396287 11.419531 10.343202 9.121315 31 C 8.937188 10.064224 10.147639 9.121934 7.867647 32 H 7.957073 8.390692 8.114879 7.366032 6.877806 33 H 9.046745 10.005096 10.067433 9.182728 8.135310 34 H 5.091748 5.978409 5.818364 4.709285 3.526871 35 H 6.793307 8.061371 8.385621 7.534602 6.162359 36 H 2.942689 4.262022 5.272461 5.281550 4.281334 37 H 1.084409 2.133387 3.385686 3.873395 3.401988 38 H 2.146804 1.083853 2.157585 3.408463 3.872976 39 H 3.873186 3.408572 2.157002 1.083973 2.147623 40 H 3.395693 3.872708 3.390753 2.142460 1.083576 41 H 8.239195 9.026534 8.651145 7.392646 6.419317 42 H 11.896313 12.887231 12.719883 11.529811 10.419474 43 H 11.021238 12.176019 12.282624 11.252633 9.998003 44 H 6.996675 8.149014 8.469376 7.717502 6.493362 45 H 5.341545 6.428992 6.724543 6.024204 4.851483 46 H 6.461932 7.449074 7.319474 6.159820 4.928322 47 H 6.817136 7.974706 8.117639 7.145174 5.828772 48 H 7.844257 8.946400 8.938284 7.824921 6.542813 26 27 28 29 30 26 C 0.000000 27 C 1.393719 0.000000 28 C 2.405739 1.385290 0.000000 29 C 2.825178 2.428893 1.384939 0.000000 30 C 2.442977 2.785942 2.380706 1.390396 0.000000 31 C 1.394847 2.378922 2.720450 2.394049 1.384293 32 H 5.559716 5.492682 6.270128 7.037557 7.091083 33 H 3.049577 3.543224 3.917937 3.899471 3.445766 34 H 3.196723 3.609123 4.993446 5.876929 5.634835 35 H 2.758373 4.040067 4.998585 5.055646 4.099360 36 H 7.296663 8.316034 9.604836 10.031054 9.209201 37 H 8.304542 9.118352 10.487146 11.128927 10.479977 38 H 10.013718 10.597339 11.981504 12.807217 12.337420 39 H 8.131929 8.174693 9.462026 10.593013 10.567242 40 H 5.898288 6.137691 7.480746 8.486330 8.320328 41 H 2.146025 1.081633 2.145970 3.402882 3.867468 42 H 3.908162 3.404868 2.147692 1.083167 2.162244 43 H 3.410079 3.868834 3.377247 2.162209 1.083385 44 H 2.752644 3.992861 4.928366 4.987614 4.058938 45 H 3.461328 4.469103 5.689982 6.121555 5.430881 46 H 3.332424 3.678467 4.770650 5.476051 5.248129 47 H 4.010204 4.743076 5.666784 5.989946 5.425374 48 H 2.668839 3.206035 3.956771 4.270936 3.875455 31 32 33 34 35 31 C 0.000000 32 H 6.399825 0.000000 33 H 2.983727 4.162705 0.000000 34 H 4.434664 5.025468 4.939823 0.000000 35 H 2.823725 7.125452 4.717777 3.490693 0.000000 36 H 7.845738 8.835256 8.537661 5.235407 5.212280 37 H 9.101329 8.414868 9.218410 5.622245 6.806220 38 H 10.990722 9.137144 10.836797 6.999120 8.928118 39 H 9.422437 7.413991 9.462969 4.995935 8.072091 40 H 7.124669 6.524937 7.563165 2.752330 5.623781 41 H 3.366985 5.154607 4.126245 3.169594 4.522587 42 H 3.386791 7.796008 4.661498 6.930351 6.062935 43 H 2.135586 7.883697 3.961704 6.556384 4.572021 44 H 2.821605 5.161029 2.696281 3.633764 2.562494 45 H 4.113768 4.605361 3.796722 2.540012 3.070176 46 H 4.258821 7.389912 6.180066 2.647828 3.061406 47 H 4.432552 8.586427 6.758058 3.888839 2.512480 48 H 3.076631 7.833390 5.640614 3.742809 2.473980 36 37 38 39 40 36 H 0.000000 37 H 2.336641 0.000000 38 H 4.726919 2.457331 0.000000 39 H 6.291886 4.957327 4.303456 0.000000 40 H 4.747499 4.298118 4.956543 2.472106 0.000000 41 H 8.219248 8.790095 10.064958 7.332814 5.455443 42 H 11.094982 12.212003 13.878589 11.571466 9.507769 43 H 9.719156 11.123832 13.085383 11.529070 9.238537 44 H 5.985512 7.000051 8.945168 8.242251 6.075888 45 H 4.836145 5.447240 7.240966 6.598813 4.561262 46 H 5.816888 6.899412 8.475998 6.381034 4.040954 47 H 5.393068 7.007531 8.908506 7.556159 5.157940 48 H 6.714317 8.125948 9.936875 8.085954 5.700391 41 42 43 44 45 41 H 0.000000 42 H 4.287871 0.000000 43 H 4.950445 2.518519 0.000000 44 H 4.475717 5.984573 4.538726 0.000000 45 H 4.538517 7.176730 6.087427 1.771936 0.000000 46 H 3.518161 6.435900 6.082486 4.762159 4.411505 47 H 4.912010 6.909384 6.005697 4.906802 4.853003 48 H 3.564114 5.172142 4.573534 4.424094 4.756307 46 47 48 46 H 0.000000 47 H 1.775948 0.000000 48 H 1.774611 1.771154 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319179 0.0729757 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 3126.5123403281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4698831772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000149 0.000042 -0.000003 Rot= 1.000000 -0.000001 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2264 856. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3663 3661. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738099 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 -0.000013151 0.000000268 0.000006966 2 9 -0.000003631 -0.000000571 0.000000351 3 9 -0.000012880 0.000006964 0.000009587 4 8 -0.000005049 -0.000005610 -0.000001953 5 7 0.000008813 0.000001939 -0.000008987 6 7 -0.000001713 -0.000001321 -0.000002123 7 7 -0.000007418 -0.000017129 0.000000816 8 7 0.000006421 -0.000025507 0.000022845 9 7 -0.000014436 0.000006591 -0.000012632 10 6 0.000009162 0.000003811 0.000000736 11 6 -0.000001510 0.000017840 -0.000016326 12 6 -0.000004643 0.000009229 0.000017808 13 6 -0.000006908 -0.000021042 0.000000241 14 6 -0.000008237 0.000028139 -0.000013847 15 6 -0.000010026 0.000008310 -0.000000292 16 6 -0.000004598 -0.000004245 -0.000000105 17 6 0.000019160 -0.000006364 0.000018055 18 6 -0.000023261 0.000015957 -0.000020898 19 6 0.000023885 -0.000020572 0.000017562 20 6 -0.000012829 0.000010390 0.000007258 21 6 -0.000016651 0.000002801 -0.000008397 22 6 0.000009026 0.000003708 0.000009850 23 6 -0.000009732 0.000002691 0.000001812 24 6 -0.000004886 -0.000010299 -0.000019015 25 6 0.000012279 -0.000004851 -0.000006307 26 6 0.000001640 -0.000009847 0.000021619 27 6 0.000018533 -0.000007107 -0.000004349 28 6 0.000020427 -0.000007628 -0.000025760 29 6 -0.000009308 -0.000003084 -0.000006786 30 6 0.000002761 0.000010369 -0.000015035 31 6 -0.000018633 0.000020821 -0.000001861 32 1 0.000006391 -0.000000435 0.000004622 33 1 0.000006883 -0.000003596 0.000013163 34 1 0.000010150 0.000004036 0.000002536 35 1 -0.000000975 -0.000004342 -0.000001216 36 1 0.000005204 0.000002174 -0.000010531 37 1 0.000007743 -0.000001667 -0.000004497 38 1 0.000001646 -0.000003699 0.000006169 39 1 0.000007292 0.000000558 -0.000002647 40 1 0.000000123 -0.000000584 0.000005173 41 1 -0.000001594 -0.000001347 0.000001758 42 1 -0.000002209 0.000000897 0.000004792 43 1 0.000001087 0.000004663 0.000001218 44 1 0.000006720 -0.000000540 -0.000000629 45 1 0.000000177 -0.000002713 -0.000001214 46 1 0.000008961 -0.000005296 0.000006143 47 1 0.000001638 0.000003982 0.000001260 48 1 -0.000001842 0.000003263 0.000003065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028139 RMS 0.000010228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000034940 RMS 0.000006505 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 125 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 DE= 2.46D-08 DEPred=-2.52D-10 R=-9.76D+01 Trust test=-9.76D+01 RLast= 1.12D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00000 0.00071 0.00203 0.00378 0.00413 Eigenvalues --- 0.00598 0.00772 0.00858 0.01013 0.01236 Eigenvalues --- 0.01449 0.01546 0.01653 0.01779 0.01817 Eigenvalues --- 0.01915 0.01951 0.02004 0.02091 0.02135 Eigenvalues --- 0.02150 0.02166 0.02202 0.02245 0.02306 Eigenvalues --- 0.02341 0.02435 0.02569 0.02755 0.02827 Eigenvalues --- 0.02884 0.03128 0.03585 0.04247 0.04415 Eigenvalues --- 0.04723 0.04841 0.04961 0.05233 0.05377 Eigenvalues --- 0.05521 0.05614 0.05975 0.06259 0.06968 Eigenvalues --- 0.07505 0.08008 0.08642 0.08743 0.09991 Eigenvalues --- 0.10936 0.11538 0.12380 0.13045 0.13579 Eigenvalues --- 0.13756 0.14050 0.14360 0.14892 0.15147 Eigenvalues --- 0.15323 0.15470 0.15646 0.15753 0.15982 Eigenvalues --- 0.16338 0.17096 0.18266 0.18567 0.19128 Eigenvalues --- 0.19929 0.20654 0.20967 0.21270 0.21618 Eigenvalues --- 0.21918 0.22181 0.22483 0.22800 0.23192 Eigenvalues --- 0.23682 0.24145 0.24850 0.25329 0.26110 Eigenvalues --- 0.26391 0.27192 0.28409 0.28954 0.30038 Eigenvalues --- 0.30590 0.31046 0.32344 0.32881 0.33246 Eigenvalues --- 0.33880 0.33904 0.34221 0.34527 0.34814 Eigenvalues --- 0.34939 0.35194 0.35369 0.35521 0.35576 Eigenvalues --- 0.35686 0.35718 0.35858 0.36009 0.36034 Eigenvalues --- 0.36563 0.37030 0.37471 0.38905 0.39053 Eigenvalues --- 0.40723 0.41716 0.42205 0.42683 0.43378 Eigenvalues --- 0.44247 0.44509 0.45593 0.46181 0.47151 Eigenvalues --- 0.47849 0.48414 0.48739 0.48875 0.50177 Eigenvalues --- 0.51219 0.51796 0.52105 0.54489 0.58306 Eigenvalues --- 0.59154 0.63434 1.25481 Eigenvalue 1 is 8.52D-10 Eigenvector: D58 D59 D57 D55 D56 1 -0.24898 -0.24743 -0.24486 -0.22369 -0.22213 D54 D61 D62 D60 D5 1 -0.21957 -0.21667 -0.21511 -0.21255 -0.16605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 223 222 221 RFO step: Lambda=-1.86768710D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00885 3.13413 -2.14297 Iteration 1 RMS(Cart)= 0.00011157 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27532 0.00001 0.00006 0.00000 0.00005 3.27538 R2 3.24654 0.00000 0.00002 0.00001 0.00003 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54152 -0.00002 -0.00005 0.00000 -0.00005 2.54148 R5 2.65408 0.00001 0.00000 0.00001 0.00001 2.65409 R6 1.84112 0.00000 -0.00001 0.00000 -0.00002 1.84111 R7 2.55559 0.00000 -0.00001 0.00000 0.00000 2.55559 R8 2.54011 0.00000 0.00001 0.00000 0.00001 2.54011 R9 2.73567 0.00001 0.00002 0.00001 0.00003 2.73570 R10 2.49453 0.00000 0.00001 -0.00001 0.00000 2.49454 R11 2.56897 0.00000 -0.00001 0.00001 0.00000 2.56898 R12 2.49733 0.00000 -0.00002 0.00000 -0.00002 2.49731 R13 2.46220 0.00002 0.00003 0.00000 0.00003 2.46222 R14 2.60721 -0.00002 -0.00005 0.00000 -0.00005 2.60716 R15 2.19183 -0.00002 -0.00002 0.00000 -0.00001 2.19182 R16 2.04247 0.00001 0.00001 0.00000 0.00002 2.04249 R17 2.04184 -0.00001 -0.00004 0.00000 -0.00004 2.04180 R18 2.93574 0.00002 0.00005 0.00001 0.00005 2.93580 R19 2.06051 0.00000 -0.00001 0.00000 -0.00001 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00001 -0.00001 0.00000 -0.00001 2.95522 R22 2.88408 0.00002 0.00005 0.00000 0.00005 2.88413 R23 2.90171 -0.00001 0.00000 0.00000 -0.00001 2.90170 R24 2.84676 0.00002 0.00007 0.00000 0.00007 2.84683 R25 2.06380 0.00000 -0.00001 0.00000 -0.00001 2.06379 R26 2.06361 0.00001 0.00004 0.00000 0.00004 2.06365 R27 2.06425 0.00000 -0.00001 0.00000 -0.00001 2.06424 R28 2.06411 0.00000 -0.00001 0.00000 0.00000 2.06411 R29 2.58140 -0.00002 -0.00004 0.00000 -0.00004 2.58136 R30 2.04052 -0.00001 -0.00003 0.00000 -0.00003 2.04049 R31 2.78671 0.00001 0.00002 0.00000 0.00003 2.78674 R32 2.71254 0.00002 0.00004 0.00000 0.00004 2.71258 R33 2.64610 0.00000 -0.00001 0.00001 -0.00001 2.64610 R34 2.64532 0.00002 0.00004 0.00000 0.00004 2.64536 R35 2.61836 0.00002 0.00004 0.00000 0.00004 2.61841 R36 2.04924 -0.00001 -0.00002 0.00000 -0.00002 2.04921 R37 2.64503 0.00001 0.00000 0.00000 0.00000 2.64503 R38 2.04818 0.00001 0.00002 0.00000 0.00002 2.04820 R39 2.64396 0.00002 0.00004 0.00000 0.00004 2.64400 R40 2.61940 0.00000 -0.00001 0.00000 -0.00001 2.61939 R41 2.04841 0.00001 0.00002 0.00000 0.00002 2.04843 R42 2.04766 -0.00001 -0.00001 0.00000 -0.00002 2.04764 R43 2.63375 0.00003 0.00006 0.00000 0.00006 2.63381 R44 2.63588 0.00003 0.00007 0.00000 0.00007 2.63595 R45 2.61782 0.00002 0.00003 0.00000 0.00003 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61715 0.00001 0.00002 -0.00001 0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 -0.00001 2.62746 R49 2.04689 0.00000 -0.00001 -0.00001 -0.00002 2.04687 R50 2.61594 0.00002 0.00003 0.00001 0.00004 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 -0.00001 0.00000 -0.00001 1.56333 A2 1.86056 0.00001 0.00006 -0.00001 0.00005 1.86061 A3 1.91279 0.00000 0.00001 0.00000 0.00000 1.91279 A4 2.11301 0.00000 -0.00001 -0.00001 -0.00002 2.11299 A5 2.25550 0.00000 0.00002 0.00001 0.00003 2.25552 A6 1.78837 0.00000 0.00001 0.00000 0.00001 1.78838 A7 1.78569 0.00001 0.00003 0.00000 0.00003 1.78571 A8 1.95767 0.00000 -0.00001 0.00000 0.00000 1.95766 A9 2.00896 -0.00001 -0.00003 0.00000 -0.00002 2.00893 A10 2.12276 0.00000 0.00000 0.00001 0.00001 2.12278 A11 2.15144 0.00001 0.00002 -0.00001 0.00001 2.15146 A12 1.92896 -0.00001 -0.00002 0.00000 -0.00002 1.92894 A13 2.14438 0.00000 -0.00001 0.00001 -0.00001 2.14438 A14 2.20982 0.00001 0.00004 -0.00001 0.00002 2.20984 A15 1.95448 0.00001 0.00001 0.00000 0.00001 1.95449 A16 1.90066 0.00000 -0.00003 0.00001 -0.00002 1.90063 A17 1.86025 0.00000 0.00004 -0.00001 0.00003 1.86028 A18 1.93137 0.00000 -0.00003 0.00001 -0.00002 1.93135 A19 1.91790 0.00000 -0.00002 0.00000 -0.00002 1.91788 A20 1.89706 0.00000 0.00003 0.00000 0.00002 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92944 0.00000 0.00001 -0.00001 0.00000 1.92944 A23 1.86968 0.00000 -0.00004 0.00001 -0.00004 1.86965 A24 1.91498 0.00000 0.00002 -0.00001 0.00001 1.91500 A25 1.90810 0.00000 -0.00001 0.00000 -0.00001 1.90809 A26 1.92752 0.00000 0.00002 0.00001 0.00003 1.92755 A27 1.94422 -0.00001 -0.00009 0.00000 -0.00010 1.94412 A28 1.92659 0.00002 0.00004 0.00000 0.00004 1.92663 A29 1.88481 0.00000 0.00009 0.00001 0.00010 1.88491 A30 1.91494 -0.00001 -0.00010 0.00001 -0.00009 1.91484 A31 1.90220 0.00001 0.00002 -0.00001 0.00001 1.90221 A32 1.88990 0.00000 0.00005 -0.00001 0.00004 1.88994 A33 1.92291 -0.00001 -0.00005 0.00000 -0.00006 1.92285 A34 1.92529 0.00000 0.00001 0.00000 0.00002 1.92531 A35 1.92877 0.00000 0.00000 0.00001 0.00001 1.92878 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89665 0.00000 0.00002 0.00000 0.00002 1.89667 A38 1.89081 0.00000 0.00002 0.00000 0.00002 1.89082 A39 1.98480 -0.00001 -0.00002 0.00000 -0.00002 1.98478 A40 2.14638 0.00001 0.00002 -0.00001 0.00001 2.14639 A41 2.15192 0.00000 0.00000 0.00001 0.00001 2.15193 A42 1.92596 0.00000 -0.00001 0.00000 -0.00001 1.92595 A43 2.10974 0.00000 -0.00001 0.00000 -0.00001 2.10973 A44 2.24727 0.00000 0.00002 0.00000 0.00002 2.24729 A45 1.99290 0.00001 0.00005 0.00000 0.00004 1.99294 A46 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A47 2.20848 -0.00001 -0.00004 0.00000 -0.00004 2.20843 A48 2.11335 0.00000 0.00001 0.00000 0.00000 2.11336 A49 2.09042 0.00000 0.00000 0.00001 0.00001 2.09043 A50 2.07940 0.00000 -0.00001 0.00000 -0.00001 2.07939 A51 2.10630 0.00000 0.00001 0.00000 0.00001 2.10631 A52 2.10030 0.00000 -0.00001 0.00000 -0.00001 2.10029 A53 2.07644 0.00000 0.00001 -0.00001 0.00000 2.07644 A54 2.08795 0.00000 -0.00001 0.00000 -0.00001 2.08793 A55 2.09919 0.00000 0.00002 0.00000 0.00003 2.09921 A56 2.09601 0.00000 -0.00001 0.00000 -0.00001 2.09600 A57 2.09186 0.00000 -0.00002 0.00000 -0.00002 2.09185 A58 2.09285 0.00000 0.00001 0.00000 0.00000 2.09285 A59 2.09847 0.00000 0.00001 0.00000 0.00001 2.09848 A60 2.08789 0.00000 -0.00001 0.00000 -0.00001 2.08788 A61 2.09573 0.00000 -0.00001 0.00000 -0.00001 2.09572 A62 2.09956 0.00000 0.00002 0.00000 0.00002 2.09958 A63 2.10632 0.00000 0.00001 0.00000 0.00001 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09158 0.00000 -0.00001 0.00000 -0.00002 2.09157 A66 2.09925 -0.00001 0.00000 0.00001 0.00000 2.09925 A67 2.13973 0.00001 0.00002 0.00000 0.00002 2.13975 A68 2.04379 -0.00001 -0.00002 0.00000 -0.00003 2.04376 A69 2.09302 0.00000 0.00002 0.00000 0.00002 2.09304 A70 2.08887 0.00000 -0.00003 -0.00001 -0.00003 2.08884 A71 2.10129 0.00000 0.00001 0.00000 0.00002 2.10130 A72 2.06889 0.00000 0.00001 0.00000 0.00001 2.06890 A73 2.07602 0.00000 0.00001 0.00000 0.00001 2.07603 A74 2.13827 0.00000 -0.00002 0.00000 -0.00002 2.13825 A75 2.06198 0.00001 0.00003 0.00000 0.00002 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11865 0.00000 -0.00002 0.00000 -0.00002 2.11862 A78 2.08163 0.00000 0.00001 0.00000 0.00001 2.08164 A79 2.11828 0.00000 -0.00001 0.00000 -0.00001 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08378 0.00000 -0.00001 0.00000 -0.00001 2.08377 A82 2.05168 0.00000 0.00002 0.00000 0.00001 2.05169 A83 2.14768 0.00000 -0.00001 0.00000 -0.00001 2.14768 A84 3.14156 0.00000 -0.00006 -0.00001 -0.00007 3.14149 A85 3.14192 0.00000 -0.00003 -0.00002 -0.00005 3.14187 D1 0.00020 0.00000 0.00005 0.00000 0.00006 0.00026 D2 3.12759 0.00000 0.00001 0.00001 0.00002 3.12761 D3 0.00808 0.00000 -0.00001 -0.00001 -0.00002 0.00806 D4 -3.11315 0.00000 0.00005 0.00002 0.00007 -3.11308 D5 1.26481 0.00000 -0.00034 -0.00004 -0.00038 1.26443 D6 -0.84859 -0.00001 -0.00038 -0.00002 -0.00040 -0.84899 D7 -2.94963 -0.00001 -0.00038 -0.00003 -0.00041 -2.95004 D8 0.00510 0.00000 -0.00003 0.00002 -0.00001 0.00509 D9 3.08653 0.00000 0.00015 -0.00002 0.00013 3.08666 D10 -0.00614 0.00000 0.00006 -0.00002 0.00004 -0.00610 D11 -3.14024 0.00000 0.00010 0.00000 0.00011 -3.14014 D12 -3.08119 0.00000 -0.00013 0.00002 -0.00012 -3.08131 D13 0.06789 0.00000 -0.00009 0.00004 -0.00005 0.06784 D14 -1.58259 0.00000 0.00002 -0.00003 -0.00001 -1.58260 D15 2.55893 0.00000 0.00007 -0.00004 0.00003 2.55895 D16 0.51527 0.00000 0.00003 -0.00004 -0.00001 0.51526 D17 1.48581 0.00000 0.00023 -0.00007 0.00016 1.48597 D18 -0.65586 0.00000 0.00029 -0.00009 0.00020 -0.65566 D19 -2.69952 0.00000 0.00025 -0.00008 0.00016 -2.69936 D20 -0.00261 0.00000 -0.00001 -0.00001 -0.00001 -0.00262 D21 3.13205 0.00000 -0.00005 -0.00001 -0.00006 3.13199 D22 -0.00090 0.00000 0.00004 -0.00001 0.00003 -0.00086 D23 -3.13543 0.00000 0.00009 -0.00001 0.00008 -3.13535 D24 0.00417 0.00000 -0.00006 0.00002 -0.00004 0.00413 D25 3.13793 0.00000 -0.00010 -0.00001 -0.00011 3.13782 D26 -0.00845 0.00000 -0.00008 0.00001 -0.00008 -0.00852 D27 -3.13579 0.00000 -0.00003 -0.00001 -0.00004 -3.13583 D28 0.01508 0.00000 0.00007 -0.00001 0.00006 0.01514 D29 -3.13636 0.00000 0.00008 0.00000 0.00008 -3.13629 D30 0.95270 0.00000 0.00001 0.00001 0.00002 0.95272 D31 3.07481 0.00000 0.00004 -0.00001 0.00003 3.07484 D32 -1.09210 0.00000 0.00007 0.00000 0.00007 -1.09203 D33 3.07684 0.00000 -0.00004 0.00002 -0.00002 3.07681 D34 -1.08424 0.00000 -0.00002 0.00000 -0.00001 -1.08425 D35 1.03204 0.00000 0.00001 0.00001 0.00003 1.03207 D36 -1.11120 0.00000 -0.00004 0.00002 -0.00002 -1.11122 D37 1.01091 0.00000 -0.00001 0.00000 -0.00001 1.01090 D38 3.12719 0.00000 0.00002 0.00001 0.00003 3.12722 D39 -1.04244 0.00000 0.00012 -0.00002 0.00011 -1.04233 D40 1.08951 -0.00001 -0.00004 -0.00001 -0.00005 1.08947 D41 -3.13068 0.00000 0.00010 -0.00001 0.00009 -3.13060 D42 3.12820 0.00000 0.00010 0.00000 0.00010 3.12830 D43 -1.02303 -0.00001 -0.00006 0.00001 -0.00005 -1.02308 D44 1.03996 0.00000 0.00007 0.00000 0.00008 1.04004 D45 1.02365 0.00000 0.00009 -0.00001 0.00008 1.02373 D46 -3.12758 -0.00001 -0.00008 0.00000 -0.00007 -3.12765 D47 -1.06459 0.00000 0.00006 0.00000 0.00006 -1.06453 D48 -0.02879 0.00000 0.00000 -0.00002 -0.00002 -0.02881 D49 -3.13851 0.00000 0.00001 -0.00001 0.00000 -3.13851 D50 2.04347 0.00000 -0.00003 -0.00002 -0.00004 2.04343 D51 -1.06624 0.00000 -0.00002 -0.00001 -0.00003 -1.06627 D52 -2.13105 0.00000 0.00001 -0.00002 -0.00001 -2.13106 D53 1.04242 0.00000 0.00002 -0.00002 0.00000 1.04242 D54 1.00704 0.00000 0.00000 0.00000 0.00000 1.00704 D55 3.10353 0.00000 -0.00002 0.00000 -0.00002 3.10351 D56 -1.08918 0.00000 0.00001 0.00000 0.00001 -1.08917 D57 -1.13163 0.00000 0.00009 -0.00001 0.00008 -1.13155 D58 0.96486 0.00000 0.00006 -0.00001 0.00005 0.96491 D59 3.05533 0.00000 0.00009 -0.00001 0.00009 3.05542 D60 3.08494 0.00000 0.00007 0.00000 0.00007 3.08501 D61 -1.10176 0.00000 0.00005 0.00000 0.00005 -1.10171 D62 0.98872 0.00000 0.00008 0.00000 0.00008 0.98880 D63 2.36962 0.00001 0.00010 -0.00001 0.00010 2.36972 D64 -0.78753 0.00001 0.00005 0.00001 0.00006 -0.78747 D65 -1.76447 0.00000 -0.00006 0.00000 -0.00006 -1.76452 D66 1.36157 -0.00001 -0.00011 0.00001 -0.00010 1.36147 D67 0.30975 0.00000 -0.00006 -0.00001 -0.00007 0.30968 D68 -2.84740 -0.00001 -0.00011 0.00000 -0.00011 -2.84751 D69 -0.01463 0.00000 -0.00003 0.00001 -0.00002 -0.01465 D70 3.13766 0.00000 -0.00004 0.00001 -0.00004 3.13762 D71 3.10455 0.00000 -0.00009 -0.00002 -0.00011 3.10444 D72 -0.02634 0.00000 -0.00011 -0.00003 -0.00013 -0.02648 D73 2.83192 0.00000 -0.00001 0.00004 0.00003 2.83195 D74 -0.30743 0.00000 -0.00002 0.00003 0.00001 -0.30742 D75 -0.32086 0.00000 0.00000 0.00005 0.00005 -0.32081 D76 2.82298 0.00000 -0.00001 0.00004 0.00003 2.82301 D77 3.13262 0.00000 -0.00001 -0.00001 -0.00002 3.13260 D78 -0.02746 0.00000 -0.00007 -0.00001 -0.00007 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11190 0.00000 -0.00005 0.00000 -0.00005 3.11185 D81 -3.13633 0.00000 0.00007 0.00002 0.00009 -3.13624 D82 -0.00125 0.00000 0.00008 0.00001 0.00009 -0.00116 D83 0.00747 0.00000 0.00006 0.00001 0.00007 0.00754 D84 -3.14064 0.00000 0.00007 0.00000 0.00007 -3.14057 D85 0.00735 0.00000 -0.00007 -0.00001 -0.00008 0.00727 D86 3.13920 0.00000 0.00001 0.00000 0.00000 3.13920 D87 -3.11601 0.00000 -0.00001 -0.00001 -0.00002 -3.11603 D88 0.01584 0.00000 0.00006 -0.00001 0.00005 0.01589 D89 3.13790 0.00000 0.00006 0.00000 0.00006 3.13796 D90 0.00032 0.00000 0.00008 0.00001 0.00008 0.00040 D91 0.00604 0.00000 -0.00002 0.00000 -0.00002 0.00602 D92 -3.13155 0.00000 0.00000 0.00001 0.00001 -3.13154 D93 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14157 D94 0.00333 0.00000 -0.00015 0.00000 -0.00015 0.00319 D95 -0.00399 0.00000 -0.00001 0.00000 -0.00002 -0.00401 D96 3.14091 0.00000 -0.00017 -0.00001 -0.00017 3.14074 D97 0.00004 0.00000 -0.00005 -0.00001 -0.00006 -0.00002 D98 -3.13501 0.00000 -0.00006 0.00000 -0.00006 -3.13508 D99 3.13831 0.00000 0.00010 0.00000 0.00010 3.13841 D100 0.00326 0.00000 0.00009 0.00001 0.00009 0.00335 D101 -3.10960 0.00000 -0.00006 -0.00001 -0.00006 -3.10966 D102 0.02725 0.00000 -0.00004 0.00000 -0.00004 0.02721 D103 0.00182 0.00000 -0.00006 -0.00001 -0.00008 0.00175 D104 3.13867 0.00000 -0.00004 0.00000 -0.00005 3.13862 D105 -0.02209 0.00000 -0.00005 -0.00001 -0.00006 -0.02215 D106 3.10870 0.00000 0.00002 0.00000 0.00002 3.10872 D107 -3.13276 0.00000 -0.00004 0.00000 -0.00005 -3.13281 D108 -0.00197 0.00000 0.00003 0.00000 0.00003 -0.00193 D109 3.13922 0.00000 -0.00005 0.00000 -0.00005 3.13917 D110 -0.00045 0.00000 0.00002 0.00001 0.00003 -0.00043 D111 0.00241 0.00000 -0.00007 0.00000 -0.00008 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14056 0.00000 0.00014 0.00001 0.00015 -3.14041 D114 0.00061 0.00000 0.00002 0.00000 0.00002 0.00063 D115 -0.00089 0.00000 0.00006 0.00000 0.00007 -0.00082 D116 3.14027 0.00000 -0.00005 -0.00001 -0.00005 3.14022 D117 0.00079 0.00000 -0.00010 -0.00001 -0.00011 0.00068 D118 3.14126 0.00000 -0.00010 0.00001 -0.00009 3.14117 D119 -3.14037 0.00000 0.00002 -0.00001 0.00001 -3.14036 D120 0.00010 0.00000 0.00002 0.00002 0.00003 0.00013 D121 3.13164 0.00000 0.00012 0.00002 0.00014 3.13178 D122 0.00066 0.00000 0.00005 0.00001 0.00006 0.00072 D123 -0.00885 0.00000 0.00012 0.00000 0.00012 -0.00873 D124 -3.13983 0.00000 0.00005 -0.00001 0.00004 -3.13979 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000467 0.000006 NO RMS Displacement 0.000112 0.000004 NO Predicted change in Energy=-2.478065D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992931 7.927743 6.677254 2 9 0 -2.006929 10.812469 2.835713 3 9 0 2.412068 9.469459 -0.000084 4 8 0 1.072956 8.393370 4.471238 5 7 0 1.117352 11.169670 5.084465 6 7 0 2.151935 10.906441 5.914660 7 7 0 2.699734 12.550834 4.462358 8 7 0 -0.511430 7.358190 6.486209 9 7 0 3.789751 4.281802 11.978531 10 6 0 3.071665 11.759224 5.503083 11 6 0 1.464115 12.145328 4.227352 12 6 0 -0.104809 10.396130 5.145376 13 6 0 -0.064473 9.169037 4.193457 14 6 0 -1.365233 8.319533 4.372180 15 6 0 -1.373894 7.104368 3.433507 16 6 0 -1.499425 7.859360 5.800365 17 6 0 -2.209303 7.235653 8.040523 18 6 0 -0.890993 7.007068 7.765299 19 6 0 2.997792 4.744135 11.268370 20 6 0 0.109631 6.428903 8.681352 21 6 0 -0.108450 6.398368 10.064182 22 6 0 0.832765 5.843508 10.916318 23 6 0 2.017444 5.316063 10.389567 24 6 0 2.251216 5.348818 9.010478 25 6 0 1.300541 5.902511 8.167289 26 6 0 0.062500 9.652432 2.751394 27 6 0 1.188010 9.325480 1.997159 28 6 0 1.313298 9.799726 0.701602 29 6 0 0.353019 10.600367 0.105857 30 6 0 -0.775498 10.932716 0.846926 31 6 0 -0.899188 10.457854 2.141350 32 1 0 4.042787 11.816503 5.974096 33 1 0 0.794591 12.524809 3.468960 34 1 0 0.904556 7.946403 5.320395 35 1 0 -2.219804 8.957175 4.135902 36 1 0 -2.757827 7.022011 8.945731 37 1 0 -1.011619 6.825493 10.485807 38 1 0 0.658178 5.825351 11.985872 39 1 0 3.169930 4.940317 8.605373 40 1 0 1.475364 5.924186 7.098138 41 1 0 1.961291 8.705403 2.430146 42 1 0 0.485529 10.953920 -0.909364 43 1 0 -1.558801 11.556028 0.432626 44 1 0 -0.946128 11.045191 4.900831 45 1 0 -0.210175 10.061405 6.177674 46 1 0 -0.494753 6.482387 3.614584 47 1 0 -2.270531 6.503059 3.599916 48 1 0 -1.365187 7.426809 2.389943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904210 0.000000 3 F 8.727987 5.419683 0.000000 4 O 4.649167 4.244134 4.789981 0.000000 5 N 5.471882 3.865955 5.515401 2.843565 0.000000 6 N 5.993650 5.175412 6.092355 3.092441 1.352359 7 N 7.660624 5.274520 5.430563 4.464414 2.190562 8 N 2.553182 5.243536 7.421341 2.764414 4.375522 9 N 9.348861 12.642872 13.126196 8.980279 10.105077 10 C 7.268992 5.814062 5.996911 4.048273 2.083784 11 C 6.607216 3.970052 5.092161 3.780168 1.344171 12 C 4.096441 3.020917 5.802513 2.419224 1.447671 13 C 4.035582 2.884002 4.879477 1.404481 2.488602 14 C 2.848906 2.997871 5.891268 2.441318 3.846279 15 C 3.717677 3.808950 5.631760 2.953894 5.045656 16 C 1.733255 4.215160 7.178956 2.944298 4.279975 17 C 1.718012 6.318592 9.539304 4.985311 5.939815 18 C 2.539613 6.326706 8.790607 4.077961 5.342993 19 C 8.191611 11.531765 12.233144 7.951284 9.113958 20 C 3.986079 7.607034 9.482275 4.744701 6.035559 21 C 4.704307 8.679819 10.820077 6.054483 7.004676 22 C 6.078623 9.902051 11.610752 6.935311 7.903133 23 C 6.760621 10.171861 11.196038 6.737098 7.951037 24 C 6.292525 9.279601 9.909379 5.591269 7.112070 25 C 4.975507 7.966978 8.981347 4.462843 6.105761 26 C 5.265224 2.373884 3.622787 2.358840 2.976230 27 C 6.429403 3.622422 2.346919 2.646343 3.596872 28 C 7.599760 4.074799 1.344893 4.030603 4.596154 29 C 7.843568 3.614756 2.351565 4.944259 5.069009 30 C 6.923842 2.342254 3.608203 4.795904 4.647124 31 C 5.599968 1.354615 4.065351 3.685082 3.638000 32 H 8.069585 6.888874 6.622589 4.774548 3.125381 33 H 6.765463 3.343894 4.897517 4.260380 2.133174 34 H 4.126963 4.781707 5.735834 0.974272 3.238888 35 H 2.848846 2.275504 6.230815 3.357469 4.114792 36 H 2.453898 7.229366 10.618165 6.047860 6.865090 37 H 4.432340 8.683925 11.343109 6.555817 7.251130 38 H 6.777321 10.756372 12.649854 7.952137 8.740824 39 H 7.115000 9.724763 9.754044 5.780307 7.444106 40 H 4.914982 7.361381 7.989439 3.627589 5.630111 41 H 6.571681 4.511205 2.587084 2.247790 3.718904 42 H 8.877736 4.500884 2.596530 5.987685 6.030898 43 H 7.363189 2.555098 4.506530 5.765322 5.380583 44 H 4.130806 2.333275 6.146494 3.360566 2.075371 45 H 3.542009 3.867961 6.737303 2.709371 2.045894 46 H 4.208313 4.652196 5.517068 2.615994 5.170111 47 H 3.467217 4.384576 6.609559 3.938450 5.954738 48 H 4.613190 3.474656 4.914500 3.348220 5.237600 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473284 6.432037 0.000000 9 N 9.129010 11.227550 7.624298 0.000000 10 C 1.320051 1.359444 5.759705 9.917606 0.000000 11 C 2.203394 1.321520 5.649947 11.283811 2.088249 12 C 2.438260 3.602044 3.345483 9.962159 3.475049 13 C 3.300543 4.376037 2.955613 9.967321 4.273120 14 C 4.630531 5.868219 2.474324 10.036618 5.726821 15 C 5.748335 6.878733 3.182335 10.375333 6.761200 16 C 4.757121 6.436856 1.302953 8.885046 6.015993 17 C 6.083944 8.071744 2.305142 7.760270 7.402021 18 C 5.281041 7.384855 1.379647 6.862052 6.588115 19 C 8.206809 10.361235 6.482052 1.159862 9.080499 20 C 5.645701 7.873156 2.463320 5.387459 6.876580 21 C 6.530743 8.781751 3.726331 4.831206 7.723699 22 C 7.238100 9.493545 4.871036 3.508702 8.325352 23 C 7.162068 9.377592 5.079536 2.595299 8.154963 24 C 6.362478 8.529689 4.247555 3.509267 7.353112 25 C 5.553245 7.738504 2.868496 4.832021 6.673526 26 C 3.993060 4.275878 4.420609 11.308233 4.589710 27 C 4.333059 4.331907 5.187475 11.481965 4.665058 28 C 5.394822 4.861490 6.538533 12.796462 5.475921 29 C 6.088676 5.318881 7.208875 13.881491 6.153376 30 C 5.852562 5.269430 6.681951 13.747319 6.096193 31 C 4.873238 4.766538 5.351268 12.525969 5.363067 32 H 2.099300 2.151368 6.393724 9.637893 1.080838 33 H 3.231554 2.148740 6.124005 12.220104 3.147831 34 H 3.266640 5.015942 1.926171 8.129232 4.389458 35 H 5.106439 6.101049 3.316510 10.930723 6.141685 36 H 6.955714 8.969587 3.347920 7.718640 8.262928 37 H 6.896202 9.101407 4.065802 5.634868 8.114336 38 H 8.056575 10.295791 5.827853 3.491324 9.113852 39 H 6.623511 8.677882 4.887676 3.492279 7.492086 40 H 5.165388 7.235943 2.525505 5.645533 6.256200 41 H 4.125863 4.411635 4.937709 10.680972 4.472325 42 H 7.024704 6.025632 8.283580 14.883981 6.961041 43 H 6.651633 5.946722 7.440745 14.657056 6.869646 44 H 3.262682 3.968819 4.036875 10.875008 4.124949 45 H 2.522464 4.196085 2.737393 9.113351 3.756079 46 H 5.645136 6.910102 3.002255 9.651692 6.643099 47 H 6.656278 7.875464 3.486599 10.576493 7.732294 48 H 6.074671 6.861058 4.184854 11.331614 6.938812 11 12 13 14 15 11 C 0.000000 12 C 2.522694 0.000000 13 C 3.346048 1.553556 0.000000 14 C 4.760556 2.549266 1.563834 0.000000 15 C 5.839158 3.921323 2.560267 1.535515 0.000000 16 C 5.443019 2.968024 2.521209 1.506479 2.487526 17 C 7.220746 4.774870 4.810217 3.917140 4.683987 18 C 6.668232 4.355207 4.256208 3.668886 4.359711 19 C 10.329848 8.891695 8.888848 8.909371 9.277253 20 C 7.372263 5.318647 5.261164 4.931396 5.495177 21 C 8.340808 6.338514 6.491837 6.137529 6.787166 22 C 9.211613 7.410073 7.553876 7.334006 7.902631 23 C 9.215092 7.603458 7.587593 7.528099 7.942668 24 C 8.348076 6.779766 6.569641 6.589208 6.879388 25 C 7.383943 5.594603 5.322104 5.229837 5.568281 26 C 3.218308 2.512415 1.526217 2.538108 3.003521 27 C 3.605764 3.567765 2.533162 3.629285 3.682362 28 C 4.237394 4.702537 3.806452 4.778980 4.685004 29 C 4.539621 5.064393 4.351032 5.133820 5.126158 30 C 4.232443 4.383426 3.849076 4.427632 4.658833 31 C 3.575496 3.107897 2.562994 3.125095 3.625036 32 H 3.131899 4.461702 5.200898 6.636386 7.615723 33 H 1.080475 2.854920 3.538940 4.813003 5.838217 34 H 4.374794 2.655300 1.924537 2.488028 3.075826 35 H 4.872775 2.750060 2.166483 1.092111 2.154488 36 H 8.144708 5.732877 5.869241 4.953812 5.683895 37 H 8.578937 6.487832 6.781074 6.303462 7.067103 38 H 10.039236 8.262358 8.510240 8.263380 8.883026 39 H 8.601689 7.243024 6.914365 7.064470 7.216485 40 H 6.851579 5.129182 4.619235 4.608419 4.789637 41 H 3.912826 3.807860 2.725425 3.871195 3.833211 42 H 5.363109 6.108970 5.433883 6.185469 6.094016 43 H 4.887253 5.066505 4.698360 5.102201 5.371849 44 H 2.733705 1.090366 2.190353 2.807905 4.226832 45 H 3.309038 1.090312 2.180520 2.761899 4.198662 46 H 6.023416 4.220517 2.781784 2.169514 1.092034 47 H 6.795326 4.715380 3.510901 2.171528 1.092347 48 H 5.800469 4.242385 2.824868 2.173987 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431305 0.000000 18 C 2.226557 1.365995 0.000000 19 C 7.734899 6.613660 5.702194 0.000000 20 C 3.596575 2.537511 1.474678 4.227598 0.000000 21 C 4.716931 3.034769 2.503547 3.719583 1.400253 22 C 5.972918 4.411626 3.775465 2.453549 2.420885 23 C 6.316446 5.202713 4.266764 1.435437 2.792161 24 C 5.538497 4.939351 3.764802 2.453792 2.421011 25 C 4.155886 3.756639 2.486857 3.720108 1.399862 26 C 3.866645 6.243140 5.748595 10.258957 6.749649 27 C 4.882232 7.240950 6.555054 10.498542 7.364203 28 C 6.137900 8.534808 7.909087 11.834404 8.745723 29 C 6.585749 8.991425 8.551399 12.879906 9.539364 30 C 5.874193 8.214128 7.955372 12.694201 9.079978 31 C 4.527786 6.848301 6.598242 11.451442 7.747373 32 H 6.812141 8.021404 7.119077 8.896052 7.198971 33 H 5.697752 7.609056 7.193413 11.234936 8.049737 34 H 2.452972 4.195281 3.175516 7.072097 3.772366 35 H 2.120043 4.267296 4.329109 9.790052 5.699082 36 H 3.489707 1.079779 2.208781 6.611393 2.940066 37 H 4.822883 2.753560 2.729228 4.584739 2.161144 38 H 6.859514 5.077123 4.648615 2.675375 3.403679 39 H 6.179948 5.875693 4.633387 2.675756 3.403982 40 H 3.778687 4.023034 2.686518 4.593598 2.150937 41 H 4.904153 7.143552 6.283607 9.740646 6.905698 42 H 7.650935 10.059230 9.629239 13.898565 10.611263 43 H 6.517784 8.773191 8.654889 13.585940 9.854570 44 H 3.356310 5.095670 4.951227 9.787919 6.059461 45 H 2.579444 3.930852 3.508995 8.029919 4.423319 46 H 2.771833 4.805832 4.202467 8.590683 5.102967 47 H 2.697431 4.501048 4.416738 9.468592 5.611743 48 H 3.440363 5.716479 5.412532 10.249819 6.538557 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407630 1.399689 0.000000 24 C 2.789242 2.426715 1.399145 0.000000 25 C 2.414400 2.789167 2.407569 1.386119 0.000000 26 C 8.005937 9.042522 8.998199 7.904917 6.702729 27 C 8.679035 9.581322 9.337874 8.132090 7.056903 28 C 10.062232 10.964625 10.698398 9.472470 8.421694 29 C 10.818409 11.820488 11.681133 10.510670 9.378397 30 C 10.293836 11.396456 11.419689 10.343330 9.121437 31 C 8.937335 10.064389 10.147799 9.122073 7.867776 32 H 7.957245 8.390856 8.115054 7.366158 6.877885 33 H 9.046862 10.005218 10.067581 9.182866 8.135423 34 H 5.091768 5.978434 5.818394 4.709315 3.526911 35 H 6.793365 8.061460 8.385719 7.534703 6.162457 36 H 2.942628 4.261975 5.272393 5.281503 4.281308 37 H 1.084397 2.133398 3.385685 3.873404 3.401985 38 H 2.146849 1.083861 2.157584 3.408493 3.873004 39 H 3.873217 3.408601 2.157025 1.083983 2.147639 40 H 3.395692 3.872717 3.390747 2.142437 1.083567 41 H 8.239219 9.026579 8.651194 7.392664 6.419315 42 H 11.896410 12.887344 12.719985 11.529878 10.419530 43 H 11.021426 12.176218 12.282807 11.252788 9.998155 44 H 6.996774 8.149113 8.469467 7.717568 6.493413 45 H 5.341641 6.429085 6.724626 6.024259 4.851518 46 H 6.461702 7.448878 7.319278 6.159626 4.928129 47 H 6.817059 7.974660 8.117576 7.145114 5.828732 48 H 7.844171 8.946335 8.938200 7.824826 6.542730 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405793 1.385307 0.000000 29 C 2.825217 2.428903 1.384945 0.000000 30 C 2.443023 2.785966 2.380725 1.390392 0.000000 31 C 1.394883 2.378961 2.720496 2.394069 1.384314 32 H 5.559829 5.492811 6.270302 7.037727 7.091179 33 H 3.049821 3.543542 3.918343 3.899863 3.446013 34 H 3.196774 3.609169 4.993509 5.877000 5.634942 35 H 2.758469 4.040181 4.998711 5.055765 4.099529 36 H 7.296792 8.316144 9.604969 10.031220 9.209445 37 H 8.304605 9.118413 10.487229 11.129029 10.480127 38 H 10.013839 10.597453 11.981636 12.807367 12.337614 39 H 8.131988 8.174727 9.462058 10.593060 10.567343 40 H 5.898321 6.137700 7.480759 8.486361 8.320421 41 H 2.146036 1.081636 2.145997 3.402902 3.867495 42 H 3.908193 3.404875 2.147691 1.083158 2.162220 43 H 3.410129 3.868860 3.377262 2.162203 1.083387 44 H 2.752669 3.992901 4.928460 4.987728 4.059053 45 H 3.461359 4.469140 5.690062 6.121653 5.430989 46 H 3.332389 3.678442 4.770666 5.476097 5.248254 47 H 4.010184 4.743037 5.666752 5.989942 5.425490 48 H 2.668771 3.205939 3.956705 4.270919 3.875567 31 32 33 34 35 31 C 0.000000 32 H 6.399920 0.000000 33 H 2.983914 4.162713 0.000000 34 H 4.434773 5.025285 4.939809 0.000000 35 H 2.823880 7.125640 4.717987 3.490890 0.000000 36 H 7.845965 8.835503 8.537885 5.235515 5.212369 37 H 9.101465 8.415030 9.218500 5.622246 6.806253 38 H 10.990909 9.137336 10.836934 6.999153 8.928221 39 H 9.422554 7.414002 9.463060 4.995953 8.072209 40 H 7.124773 6.524915 7.563241 2.752372 5.623889 41 H 3.367020 5.154721 4.126522 3.169591 4.522670 42 H 3.386794 7.796163 4.661860 6.930414 6.063045 43 H 2.135606 7.883751 3.961858 6.556509 4.572222 44 H 2.821685 5.161016 2.696225 3.633669 2.562650 45 H 4.113857 4.605376 3.796715 2.539840 3.070304 46 H 4.258911 7.389814 6.180169 2.647867 3.061397 47 H 4.432652 8.586466 6.758225 3.889020 2.512478 48 H 3.076717 7.833374 5.640792 3.742895 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726896 2.457377 0.000000 39 H 6.291867 4.957345 4.303482 0.000000 40 H 4.747496 4.298108 4.956561 2.472106 0.000000 41 H 8.219290 8.790104 10.065023 7.332811 5.455405 42 H 11.095142 12.212096 13.878730 11.571502 9.507791 43 H 9.719462 11.124020 13.085608 11.529195 9.238661 44 H 5.985770 7.000150 8.945296 8.242272 6.075892 45 H 4.836382 5.447335 7.241088 6.598816 4.561236 46 H 5.816685 6.899172 8.475813 6.380898 4.040804 47 H 5.393006 7.007448 8.908473 7.556149 5.157944 48 H 6.714288 8.125861 9.936827 8.085883 5.700326 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518483 0.000000 44 H 4.475709 5.984676 4.538853 0.000000 45 H 4.538498 7.176816 6.087550 1.771945 0.000000 46 H 3.518074 6.435967 6.082671 4.762074 4.411325 47 H 4.911924 6.909388 6.005896 4.906872 4.853013 48 H 3.563969 5.172145 4.573732 4.424122 4.756265 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774637 1.771157 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319112 0.0729735 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4767916045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4343353676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000158 -0.000042 0.000005 Rot= 1.000000 0.000001 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3670 3580. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2357 1318. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 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 0.000000786 0.000001008 0.000003834 2 9 0.000002545 0.000001752 0.000000813 3 9 -0.000001176 -0.000001037 -0.000000625 4 8 -0.000001575 0.000002204 -0.000003050 5 7 -0.000000715 -0.000004725 -0.000000137 6 7 -0.000000348 -0.000002154 0.000000987 7 7 0.000002670 -0.000005288 0.000001926 8 7 0.000002181 -0.000001167 -0.000000259 9 7 -0.000002756 -0.000002311 -0.000004834 10 6 0.000004746 0.000002797 -0.000003863 11 6 0.000002570 0.000003587 0.000000108 12 6 0.000004673 0.000002197 -0.000000858 13 6 0.000000833 0.000001508 0.000002735 14 6 -0.000001173 0.000001850 -0.000001700 15 6 -0.000000284 -0.000000941 0.000000204 16 6 -0.000001679 0.000000589 -0.000000287 17 6 0.000000320 -0.000000135 -0.000000490 18 6 -0.000001720 0.000002200 0.000002073 19 6 0.000001645 -0.000002512 0.000001109 20 6 -0.000001423 0.000000081 0.000002417 21 6 0.000000955 -0.000000497 -0.000001004 22 6 -0.000000661 -0.000000338 -0.000001920 23 6 0.000002818 -0.000003043 -0.000001793 24 6 0.000000760 -0.000001941 0.000000098 25 6 -0.000001139 -0.000001070 -0.000000443 26 6 -0.000000845 0.000001123 -0.000000890 27 6 -0.000001837 -0.000001380 0.000002025 28 6 0.000001855 -0.000001078 0.000000475 29 6 -0.000001698 0.000002017 0.000001447 30 6 -0.000003268 0.000000031 0.000003283 31 6 -0.000001449 0.000001835 -0.000000556 32 1 0.000001578 -0.000002994 -0.000000594 33 1 0.000000254 -0.000000490 -0.000000261 34 1 0.000000080 -0.000001780 0.000001026 35 1 0.000000262 0.000002805 0.000000863 36 1 0.000000397 0.000002138 0.000000931 37 1 0.000000773 0.000000310 -0.000000289 38 1 0.000000579 -0.000001364 -0.000000564 39 1 -0.000002091 -0.000002022 -0.000001561 40 1 -0.000001033 -0.000000953 -0.000002315 41 1 -0.000001358 -0.000000170 -0.000001323 42 1 -0.000000659 0.000001273 -0.000001596 43 1 0.000000495 0.000001853 0.000001657 44 1 0.000000848 0.000001354 -0.000000196 45 1 0.000001226 -0.000000422 0.000001041 46 1 -0.000002735 0.000000995 0.000000038 47 1 -0.000002323 0.000001978 0.000001107 48 1 -0.000001901 0.000002327 0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005288 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 0.000003889 RMS 0.000000848 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 DE= -2.43D-08 DEPred=-2.48D-08 R= 9.82D-01 Trust test= 9.82D-01 RLast= 1.10D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00000 0.00169 0.00364 0.00385 0.00445 Eigenvalues --- 0.00642 0.00751 0.00943 0.01012 0.01293 Eigenvalues --- 0.01520 0.01624 0.01654 0.01734 0.01769 Eigenvalues --- 0.01875 0.01913 0.02034 0.02044 0.02107 Eigenvalues --- 0.02134 0.02172 0.02205 0.02262 0.02341 Eigenvalues --- 0.02414 0.02466 0.02525 0.02645 0.02740 Eigenvalues --- 0.02843 0.03238 0.03542 0.04218 0.04313 Eigenvalues --- 0.04748 0.04825 0.04944 0.05308 0.05390 Eigenvalues --- 0.05552 0.05658 0.05950 0.06170 0.06643 Eigenvalues --- 0.07516 0.07686 0.08155 0.08473 0.10646 Eigenvalues --- 0.11454 0.11528 0.12482 0.13202 0.13625 Eigenvalues --- 0.13687 0.14212 0.14623 0.14901 0.15234 Eigenvalues --- 0.15401 0.15569 0.15753 0.15857 0.16013 Eigenvalues --- 0.16277 0.16703 0.17441 0.18787 0.19562 Eigenvalues --- 0.20336 0.20558 0.20884 0.21247 0.21595 Eigenvalues --- 0.22027 0.22303 0.22615 0.22839 0.23069 Eigenvalues --- 0.23633 0.24134 0.24791 0.25096 0.26099 Eigenvalues --- 0.26869 0.27365 0.28044 0.29260 0.29722 Eigenvalues --- 0.30235 0.30689 0.32333 0.32608 0.33460 Eigenvalues --- 0.33836 0.33982 0.34520 0.34524 0.34835 Eigenvalues --- 0.35019 0.35254 0.35393 0.35491 0.35684 Eigenvalues --- 0.35736 0.35795 0.35872 0.35948 0.36039 Eigenvalues --- 0.36607 0.36812 0.37844 0.39032 0.39334 Eigenvalues --- 0.40563 0.41747 0.42218 0.42708 0.43738 Eigenvalues --- 0.44238 0.44632 0.45368 0.46132 0.47384 Eigenvalues --- 0.47790 0.48573 0.48603 0.49505 0.49741 Eigenvalues --- 0.50757 0.51001 0.52421 0.53986 0.58130 Eigenvalues --- 0.58959 0.63601 1.25932 Eigenvalue 1 is 1.60D-09 Eigenvector: D62 D59 D60 D56 D61 1 0.25790 0.25058 0.23318 0.23231 0.23181 D57 D58 D54 D55 D73 1 0.22586 0.22450 0.20759 0.20622 -0.19399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 224 223 222 221 RFO step: Lambda=-3.45330027D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.16960 0.00752 2.06241 -1.23952 Iteration 1 RMS(Cart)= 0.00003975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 -0.00001 0.00000 -0.00001 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65409 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54011 0.00000 0.00000 0.00000 0.00001 2.54012 R9 2.73570 0.00000 -0.00001 0.00000 -0.00001 2.73569 R10 2.49454 0.00000 0.00001 0.00000 0.00001 2.49454 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 -0.00001 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 -0.00001 2.78673 R32 2.71258 0.00000 0.00000 -0.00001 -0.00001 2.71257 R33 2.64610 0.00000 -0.00001 0.00000 -0.00001 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00000 0.00000 0.00001 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00001 2.62747 R49 2.04687 0.00000 0.00000 0.00000 0.00001 2.04688 R50 2.61597 0.00000 -0.00001 0.00000 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86061 0.00000 0.00001 0.00000 0.00001 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11299 0.00000 0.00001 0.00000 0.00001 2.11300 A5 2.25552 0.00000 -0.00001 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12278 0.00000 -0.00001 0.00000 -0.00001 2.12277 A11 2.15146 0.00000 0.00001 0.00000 0.00001 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 -0.00001 0.00000 0.00000 1.90063 A17 1.86028 0.00000 0.00001 0.00000 0.00001 1.86029 A18 1.93135 0.00000 -0.00001 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89708 0.00000 0.00000 0.00000 0.00001 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.91500 0.00000 0.00001 0.00000 0.00001 1.91501 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92754 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91484 0.00000 -0.00001 0.00000 -0.00001 1.91484 A31 1.90221 0.00000 0.00001 0.00000 0.00001 1.90222 A32 1.88994 0.00000 0.00001 0.00000 0.00001 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92531 0.00000 0.00000 0.00000 -0.00001 1.92530 A35 1.92878 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00001 0.00000 0.00001 2.14640 A41 2.15193 0.00000 -0.00001 0.00000 -0.00001 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99294 0.00000 0.00000 0.00000 0.00001 1.99295 A46 2.08176 0.00000 0.00000 0.00000 -0.00001 2.08175 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00001 0.00000 0.00001 2.07645 A54 2.08793 0.00000 0.00000 0.00000 0.00001 2.08794 A55 2.09921 0.00000 0.00000 0.00000 -0.00001 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09285 0.00000 0.00000 0.00001 0.00001 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00001 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 -0.00001 0.00000 -0.00001 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04376 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00001 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00001 0.00001 0.00001 3.14150 A85 3.14187 0.00000 0.00002 -0.00001 0.00001 3.14187 D1 0.00026 0.00000 0.00000 0.00001 0.00001 0.00026 D2 3.12761 0.00000 -0.00001 0.00002 0.00000 3.12762 D3 0.00806 0.00000 0.00001 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 -0.00002 0.00000 -0.00002 -3.11310 D5 1.26443 0.00000 0.00003 0.00000 0.00003 1.26446 D6 -0.84899 0.00000 0.00001 0.00000 0.00001 -0.84898 D7 -2.95004 0.00000 0.00003 0.00000 0.00002 -2.95001 D8 0.00509 0.00000 -0.00001 0.00001 -0.00001 0.00508 D9 3.08666 0.00000 0.00001 -0.00002 -0.00001 3.08665 D10 -0.00610 0.00000 0.00002 -0.00001 0.00001 -0.00609 D11 -3.14014 0.00000 0.00000 0.00000 -0.00001 -3.14014 D12 -3.08131 0.00000 -0.00001 0.00002 0.00001 -3.08130 D13 0.06784 0.00000 -0.00004 0.00003 -0.00001 0.06783 D14 -1.58260 0.00000 0.00002 -0.00001 0.00001 -1.58259 D15 2.55895 0.00000 0.00004 -0.00001 0.00002 2.55898 D16 0.51526 0.00000 0.00003 -0.00002 0.00001 0.51527 D17 1.48597 0.00000 0.00006 -0.00004 0.00002 1.48599 D18 -0.65566 0.00000 0.00007 -0.00005 0.00003 -0.65564 D19 -2.69936 0.00000 0.00007 -0.00005 0.00002 -2.69934 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00001 -0.00001 -0.00001 3.13199 D22 -0.00086 0.00000 0.00001 0.00000 0.00001 -0.00086 D23 -3.13535 0.00000 0.00001 0.00001 0.00001 -3.13533 D24 0.00413 0.00000 -0.00002 0.00001 -0.00001 0.00412 D25 3.13782 0.00000 0.00001 0.00000 0.00001 3.13783 D26 -0.00852 0.00000 0.00000 -0.00001 -0.00001 -0.00854 D27 -3.13583 0.00000 0.00001 -0.00002 -0.00001 -3.13584 D28 0.01514 0.00000 0.00001 0.00001 0.00002 0.01516 D29 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13628 D30 0.95272 0.00000 -0.00001 0.00001 0.00001 0.95272 D31 3.07484 0.00000 0.00001 0.00001 0.00002 3.07486 D32 -1.09203 0.00000 0.00000 0.00001 0.00001 -1.09202 D33 3.07681 0.00000 -0.00002 0.00002 0.00000 3.07681 D34 -1.08425 0.00000 0.00000 0.00002 0.00001 -1.08424 D35 1.03207 0.00000 -0.00001 0.00002 0.00000 1.03207 D36 -1.11122 0.00000 -0.00002 0.00002 0.00000 -1.11122 D37 1.01090 0.00000 0.00000 0.00002 0.00002 1.01092 D38 3.12722 0.00000 -0.00001 0.00002 0.00001 3.12722 D39 -1.04233 0.00000 0.00001 -0.00001 0.00000 -1.04233 D40 1.08947 0.00000 0.00001 -0.00001 0.00000 1.08946 D41 -3.13060 0.00000 0.00001 -0.00001 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 -0.00001 -0.00001 3.12829 D43 -1.02308 0.00000 -0.00001 -0.00001 -0.00002 -1.02310 D44 1.04004 0.00000 0.00000 -0.00001 -0.00001 1.04003 D45 1.02373 0.00000 0.00001 -0.00001 0.00000 1.02373 D46 -3.12765 0.00000 0.00000 -0.00001 -0.00001 -3.12766 D47 -1.06453 0.00000 0.00000 -0.00001 -0.00001 -1.06454 D48 -0.02881 0.00000 0.00002 0.00000 0.00002 -0.02879 D49 -3.13851 0.00000 0.00001 0.00000 0.00001 -3.13850 D50 2.04343 0.00000 0.00001 0.00000 0.00002 2.04345 D51 -1.06627 0.00000 0.00001 0.00000 0.00001 -1.06626 D52 -2.13106 0.00000 0.00002 0.00000 0.00002 -2.13104 D53 1.04242 0.00000 0.00001 0.00000 0.00001 1.04244 D54 1.00704 0.00000 0.00000 0.00003 0.00003 1.00707 D55 3.10351 0.00000 0.00000 0.00003 0.00003 3.10354 D56 -1.08917 0.00000 0.00000 0.00003 0.00003 -1.08914 D57 -1.13155 0.00000 0.00001 0.00002 0.00003 -1.13152 D58 0.96491 0.00000 0.00001 0.00002 0.00003 0.96494 D59 3.05542 0.00000 0.00001 0.00002 0.00003 3.05545 D60 3.08501 0.00000 0.00000 0.00003 0.00003 3.08504 D61 -1.10171 0.00000 0.00000 0.00003 0.00003 -1.10168 D62 0.98880 0.00000 0.00000 0.00003 0.00002 0.98882 D63 2.36972 0.00000 0.00000 -0.00002 -0.00001 2.36971 D64 -0.78747 0.00000 -0.00001 -0.00001 -0.00001 -0.78748 D65 -1.76452 0.00000 0.00000 -0.00002 -0.00001 -1.76454 D66 1.36147 0.00000 -0.00001 -0.00001 -0.00002 1.36146 D67 0.30968 0.00000 0.00001 -0.00002 -0.00001 0.30967 D68 -2.84751 0.00000 0.00000 -0.00001 -0.00001 -2.84752 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13762 0.00000 0.00000 0.00001 0.00000 3.13763 D71 3.10444 0.00000 0.00002 0.00000 0.00001 3.10445 D72 -0.02648 0.00000 0.00002 0.00001 0.00003 -0.02645 D73 2.83195 0.00000 -0.00003 0.00005 0.00002 2.83197 D74 -0.30742 0.00000 -0.00003 0.00004 0.00002 -0.30740 D75 -0.32081 0.00000 -0.00004 0.00004 0.00000 -0.32081 D76 2.82301 0.00000 -0.00003 0.00003 0.00000 2.82300 D77 3.13260 0.00000 0.00001 -0.00001 0.00000 3.13260 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 -0.00001 0.00001 0.00000 -3.13624 D82 -0.00116 0.00000 -0.00001 0.00000 -0.00001 -0.00117 D83 0.00754 0.00000 -0.00001 0.00000 0.00000 0.00753 D84 -3.14057 0.00000 0.00000 -0.00001 -0.00001 -3.14058 D85 0.00727 0.00000 0.00001 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00000 0.00001 0.00001 3.13921 D87 -3.11603 0.00000 0.00001 -0.00001 0.00000 -3.11603 D88 0.01589 0.00000 0.00001 0.00000 0.00001 0.01590 D89 3.13796 0.00000 0.00000 0.00002 0.00002 3.13797 D90 0.00040 0.00000 -0.00001 0.00001 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13154 0.00000 0.00000 -0.00001 -0.00001 -3.13155 D93 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 -3.14159 D94 0.00319 0.00000 0.00000 -0.00001 -0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00001 3.14075 D97 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D98 -3.13508 0.00000 0.00000 0.00001 0.00001 -3.13506 D99 3.13841 0.00000 0.00000 -0.00001 -0.00001 3.13840 D100 0.00335 0.00000 -0.00001 0.00001 0.00000 0.00335 D101 -3.10966 0.00000 0.00001 0.00000 0.00001 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00175 0.00000 0.00001 0.00000 0.00001 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02215 0.00000 0.00001 0.00002 0.00002 -0.02213 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13281 0.00000 0.00000 0.00001 0.00002 -3.13279 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 -0.00001 3.13916 D110 -0.00043 0.00000 -0.00001 0.00000 -0.00001 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14041 0.00000 -0.00001 0.00000 -0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00001 0.00000 0.00063 D115 -0.00082 0.00000 0.00000 0.00000 -0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00001 3.14022 D117 0.00068 0.00000 0.00001 0.00001 0.00002 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00001 -3.14036 D120 0.00013 0.00000 -0.00001 -0.00001 -0.00002 0.00011 D121 3.13178 0.00000 -0.00001 -0.00002 -0.00003 3.13175 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00071 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D124 -3.13979 0.00000 0.00001 0.00000 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.753750D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992932 7.927746 6.677274 2 9 0 -2.006900 10.812494 2.835729 3 9 0 2.412086 9.469409 -0.000052 4 8 0 1.072972 8.393403 4.471273 5 7 0 1.117338 11.169711 5.084443 6 7 0 2.151941 10.906505 5.914620 7 7 0 2.699693 12.550883 4.462288 8 7 0 -0.511434 7.358180 6.486221 9 7 0 3.789727 4.281718 11.978492 10 6 0 3.071655 11.759293 5.503010 11 6 0 1.464070 12.145370 4.227315 12 6 0 -0.104810 10.396161 5.145380 13 6 0 -0.064463 9.169053 4.193483 14 6 0 -1.365222 8.319542 4.372196 15 6 0 -1.373867 7.104371 3.433528 16 6 0 -1.499426 7.859362 5.800380 17 6 0 -2.209310 7.235653 8.040539 18 6 0 -0.891001 7.007069 7.765315 19 6 0 2.997773 4.744080 11.268347 20 6 0 0.109620 6.428896 8.681360 21 6 0 -0.108455 6.398347 10.064186 22 6 0 0.832764 5.843473 10.916309 23 6 0 2.017442 5.316033 10.389549 24 6 0 2.251208 5.348807 9.010462 25 6 0 1.300527 5.902509 8.167285 26 6 0 0.062508 9.652431 2.751413 27 6 0 1.188015 9.325456 1.997186 28 6 0 1.313314 9.799690 0.701625 29 6 0 0.353038 10.600333 0.105870 30 6 0 -0.775486 10.932687 0.846931 31 6 0 -0.899176 10.457848 2.141359 32 1 0 4.042781 11.816587 5.974011 33 1 0 0.794519 12.524828 3.468932 34 1 0 0.904573 7.946422 5.320425 35 1 0 -2.219789 8.957185 4.135907 36 1 0 -2.757833 7.022027 8.945751 37 1 0 -1.011624 6.825467 10.485817 38 1 0 0.658173 5.825295 11.985862 39 1 0 3.169914 4.940305 8.605343 40 1 0 1.475339 5.924188 7.098129 41 1 0 1.961291 8.705380 2.430179 42 1 0 0.485552 10.953874 -0.909358 43 1 0 -1.558781 11.556004 0.432625 44 1 0 -0.946136 11.045208 4.900821 45 1 0 -0.210167 10.061451 6.177684 46 1 0 -0.494742 6.482379 3.614636 47 1 0 -2.270521 6.503079 3.599913 48 1 0 -1.365122 7.426815 2.389965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904232 0.000000 3 F 8.727979 5.419683 0.000000 4 O 4.649177 4.244127 4.789965 0.000000 5 N 5.471906 3.865899 5.515387 2.843560 0.000000 6 N 5.993693 5.175361 6.092312 3.092427 1.352359 7 N 7.660648 5.274438 5.430532 4.464409 2.190562 8 N 2.553182 5.243548 7.421320 2.764424 4.375573 9 N 9.348845 12.642865 13.126140 8.980259 10.105148 10 C 7.269034 5.813994 5.996857 4.048263 2.083785 11 C 6.607232 3.969975 5.092164 3.780176 1.344174 12 C 4.096464 3.020888 5.802509 2.419221 1.447666 13 C 4.035590 2.883999 4.879472 1.404479 2.488593 14 C 2.848916 2.997882 5.891248 2.441324 3.846279 15 C 3.717688 3.808972 5.631725 2.953902 5.045652 16 C 1.733257 4.215172 7.178940 2.944308 4.280003 17 C 1.718007 6.318608 9.539291 4.985320 5.939857 18 C 2.539605 6.326714 8.790588 4.077968 5.343041 19 C 8.191595 11.531758 12.233094 7.951266 9.114024 20 C 3.986068 7.607035 9.482246 4.744698 6.035613 21 C 4.704300 8.679826 10.820048 6.054477 7.004735 22 C 6.078614 9.902051 11.610711 6.935295 7.903192 23 C 6.760612 10.171854 11.195985 6.737078 7.951093 24 C 6.292511 9.279585 9.909320 5.591247 7.112117 25 C 4.975491 7.966964 8.981299 4.462828 6.105808 26 C 5.265228 2.373880 3.622785 2.358836 2.976211 27 C 6.429395 3.622418 2.346920 2.646330 3.596863 28 C 7.599757 4.074800 1.344893 4.030590 4.596135 29 C 7.843569 3.614755 2.351571 4.944248 5.068978 30 C 6.923845 2.342252 3.608210 4.795896 4.647093 31 C 5.599977 1.354613 4.065355 3.685078 3.637969 32 H 8.069629 6.888806 6.622525 4.774534 3.125380 33 H 6.765456 3.343797 4.897546 4.260387 2.133173 34 H 4.126976 4.781711 5.735814 0.974274 3.238912 35 H 2.848865 2.275513 6.230795 3.357469 4.114779 36 H 2.453893 7.229379 10.618151 6.047867 6.865124 37 H 4.432336 8.683940 11.343090 6.555814 7.251191 38 H 6.777313 10.756379 12.649819 7.952124 8.740892 39 H 7.114979 9.724734 9.753969 5.780275 7.444145 40 H 4.914957 7.361357 7.989385 3.627574 5.630151 41 H 6.571670 4.511201 2.587080 2.247778 3.718911 42 H 8.877740 4.500887 2.596537 5.987676 6.030870 43 H 7.363198 2.555098 4.506537 5.765315 5.380544 44 H 4.130826 2.333234 6.146491 3.360562 2.075365 45 H 3.542042 3.867942 6.737296 2.709367 2.045895 46 H 4.208299 4.652227 5.517062 2.616021 5.170127 47 H 3.467233 4.384579 6.609513 3.938469 5.954735 48 H 4.613210 3.474681 4.914436 3.348199 5.237565 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473354 6.432091 0.000000 9 N 9.129112 11.227671 7.624280 0.000000 10 C 1.320055 1.359439 5.759776 9.917743 0.000000 11 C 2.203395 1.321520 5.649996 11.283902 2.088249 12 C 2.438258 3.602038 3.345523 9.962191 3.475048 13 C 3.300530 4.376024 2.955620 9.967307 4.273107 14 C 4.630538 5.868211 2.474323 10.036596 5.726824 15 C 5.748335 6.878715 3.182317 10.375283 6.761192 16 C 4.757163 6.436882 1.302954 8.885029 6.016034 17 C 6.084011 8.071794 2.305147 7.760261 7.402092 18 C 5.281115 7.384914 1.379650 6.862042 6.588194 19 C 8.206906 10.361345 6.482035 1.159860 9.080627 20 C 5.645786 7.873231 2.463313 5.387452 6.876677 21 C 6.530832 8.781837 3.726326 4.831202 7.723805 22 C 7.238191 9.493638 4.871025 3.508696 8.325464 23 C 7.162154 9.377683 5.079522 2.595293 8.155073 24 C 6.362554 8.529767 4.247536 3.509262 7.353209 25 C 5.553322 7.738575 2.868476 4.832016 6.673618 26 C 3.993032 4.275846 4.420609 11.308214 4.589675 27 C 4.333031 4.331890 5.187459 11.481928 4.665026 28 C 5.394780 4.861450 6.538519 12.796420 5.475866 29 C 6.088626 5.318816 7.208865 13.881458 6.153307 30 C 5.852519 5.269367 6.681947 13.747299 6.096134 31 C 4.873202 4.766483 5.351271 12.525956 5.363017 32 H 2.099298 2.151368 6.393795 9.638054 1.080838 33 H 3.231555 2.148748 6.124034 12.220177 3.147834 34 H 3.266662 5.015966 1.926184 8.129208 4.389484 35 H 5.106436 6.101024 3.316514 10.930710 6.141674 36 H 6.955775 8.969631 3.347924 7.718637 8.262995 37 H 6.896293 9.101493 4.065802 5.634866 8.114442 38 H 8.056675 10.295897 5.827844 3.491320 9.113978 39 H 6.623579 8.677955 4.887650 3.492283 7.492177 40 H 5.165458 7.236006 2.525476 5.645533 6.256283 41 H 4.125849 4.411644 4.937691 10.680929 4.472313 42 H 7.024654 6.025565 8.283573 14.883948 6.960969 43 H 6.651585 5.946643 7.440745 14.657040 6.869576 44 H 3.262684 3.968808 4.036908 10.875046 4.124947 45 H 2.522474 4.196087 2.737449 9.113388 3.756090 46 H 5.645152 6.910113 3.002217 9.651615 6.643114 47 H 6.656290 7.875446 3.486597 10.576466 7.732296 48 H 6.074632 6.860999 4.184830 11.331547 6.938761 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346046 1.553554 0.000000 14 C 4.760552 2.549275 1.563836 0.000000 15 C 5.839148 3.921329 2.560270 1.535516 0.000000 16 C 5.443042 2.968051 2.521215 1.506481 2.487521 17 C 7.220784 4.774901 4.810223 3.917147 4.683988 18 C 6.668279 4.355239 4.256211 3.668887 4.359703 19 C 10.329931 8.891725 8.888835 8.909352 9.277209 20 C 7.372321 5.318677 5.261160 4.931389 5.495156 21 C 8.340873 6.338547 6.491834 6.137524 6.787147 22 C 9.211682 7.410103 7.553866 7.333994 7.902600 23 C 9.215161 7.603484 7.587578 7.528082 7.942629 24 C 8.348135 6.779784 6.569620 6.589184 6.879344 25 C 7.383998 5.594622 5.322088 5.229815 5.568241 26 C 3.218293 2.512411 1.526217 2.538099 3.003509 27 C 3.605773 3.567762 2.533156 3.629264 3.682327 28 C 4.237385 4.702533 3.806448 4.778963 4.684974 29 C 4.539586 5.064383 4.351028 5.133806 5.126135 30 C 4.232400 4.383415 3.849073 4.427619 4.658814 31 C 3.575454 3.107887 2.562995 3.125089 3.625029 32 H 3.131900 4.461698 5.200882 6.636387 7.615714 33 H 1.080477 2.854906 3.538933 4.812983 5.838193 34 H 4.374825 2.655319 1.924541 2.488037 3.075828 35 H 4.872751 2.750060 2.166480 1.092111 2.154493 36 H 8.144738 5.732899 5.869243 4.953818 5.683902 37 H 8.579002 6.487869 6.781076 6.303464 7.067092 38 H 10.039316 8.262394 8.510235 8.263371 8.882997 39 H 8.601743 7.243033 6.914334 7.064434 7.216426 40 H 6.851628 5.129195 4.619211 4.608386 4.789584 41 H 3.912858 3.807864 2.725420 3.871174 3.833173 42 H 5.363075 6.108962 5.433883 6.185457 6.093994 43 H 4.887193 5.066491 4.698358 5.102193 5.371838 44 H 2.733690 1.090367 2.190350 2.807906 4.226830 45 H 3.309038 1.090314 2.180518 2.761918 4.198679 46 H 6.023436 4.220535 2.781801 2.169516 1.092033 47 H 6.795311 4.715386 3.510902 2.171526 1.092348 48 H 5.800426 4.242371 2.824850 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734885 6.613652 5.702185 0.000000 20 C 3.596569 2.537508 1.474674 4.227592 0.000000 21 C 4.716928 3.034768 2.503543 3.719578 1.400249 22 C 5.972909 4.411624 3.775457 2.453541 2.420878 23 C 6.316435 5.202713 4.266761 1.435432 2.792160 24 C 5.538481 4.939348 3.764798 2.453793 2.421012 25 C 4.155869 3.756633 2.486851 3.720106 1.399863 26 C 3.866643 6.243142 5.748594 10.258940 6.749642 27 C 4.882217 7.240940 6.555039 10.498507 7.364182 28 C 6.137889 8.534801 7.909075 11.834366 8.745702 29 C 6.585741 8.991422 8.551391 12.879876 9.539348 30 C 5.874187 8.214129 7.955367 12.694182 9.079968 31 C 4.527787 6.848307 6.598244 11.451430 7.747369 32 H 6.812182 8.021480 7.119160 8.896201 7.199076 33 H 5.697754 7.609070 7.193438 11.235000 8.049774 34 H 2.452987 4.195293 3.175525 7.072076 3.772362 35 H 2.120049 4.267309 4.329115 9.790041 5.699082 36 H 3.489711 1.079779 2.208781 6.611391 2.940067 37 H 4.822885 2.753560 2.729224 4.584734 2.161139 38 H 6.859508 5.077119 4.648606 2.675365 3.403671 39 H 6.179923 5.875685 4.633378 2.675767 3.403980 40 H 3.778661 4.023023 2.686509 4.593602 2.150939 41 H 4.904137 7.143539 6.283591 9.740606 6.905673 42 H 7.650929 10.059230 9.629233 13.898535 10.611249 43 H 6.517782 8.773197 8.654888 13.585926 9.854564 44 H 3.356329 5.095699 4.951256 9.787952 6.059490 45 H 2.579484 3.930895 3.509039 8.029954 4.423359 46 H 2.771813 4.805807 4.202434 8.590613 5.102921 47 H 2.697433 4.501064 4.416747 9.468573 5.611745 48 H 3.440357 5.716483 5.412519 10.249760 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789243 2.426712 1.399143 0.000000 25 C 2.414399 2.789161 2.407567 1.386120 0.000000 26 C 8.005931 9.042509 8.998179 7.904890 6.702706 27 C 8.679014 9.581292 9.337836 8.132045 7.056865 28 C 10.062212 10.964595 10.698357 9.472423 8.421655 29 C 10.818397 11.820467 11.681101 10.510630 9.378363 30 C 10.293831 11.396444 11.419668 10.343299 9.121409 31 C 8.937335 10.064383 10.147785 9.122050 7.867756 32 H 7.957362 8.390983 8.115181 7.366271 6.877989 33 H 9.046905 10.005267 10.067631 9.182906 8.135457 34 H 5.091761 5.978416 5.818371 4.709289 3.526892 35 H 6.793369 8.061459 8.385711 7.534686 6.162441 36 H 2.942630 4.261979 5.272401 5.281509 4.281310 37 H 1.084398 2.133401 3.385690 3.873405 3.401983 38 H 2.146845 1.083862 2.157585 3.408490 3.872997 39 H 3.873218 3.408599 2.157024 1.083982 2.147635 40 H 3.395692 3.872714 3.390748 2.142441 1.083569 41 H 8.239194 9.026543 8.651150 7.392616 6.419274 42 H 11.896400 12.887324 12.719954 11.529837 10.419497 43 H 11.021426 12.176211 12.282791 11.252760 9.998131 44 H 6.996810 8.149148 8.469496 7.717586 6.493430 45 H 5.341682 6.429121 6.724659 6.024285 4.851547 46 H 6.461654 7.448818 7.319213 6.159559 4.928067 47 H 6.817061 7.974654 8.117565 7.145098 5.828718 48 H 7.844145 8.946295 8.938147 7.824765 6.542676 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825212 2.428904 1.384948 0.000000 30 C 2.443019 2.785968 2.380732 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559791 5.492773 6.270241 7.037653 7.091116 33 H 3.049809 3.543565 3.918356 3.899843 3.445972 34 H 3.196774 3.609154 4.993495 5.876991 5.634938 35 H 2.758455 4.040159 4.998693 5.055747 4.099511 36 H 7.296792 8.316132 9.604961 10.031216 9.209444 37 H 8.304607 9.118400 10.487219 11.129026 10.480131 38 H 10.013832 10.597429 11.981612 12.807353 12.337610 39 H 8.131949 8.174669 9.461995 10.593004 10.567298 40 H 5.898290 6.137654 7.480711 8.486317 8.320382 41 H 2.146036 1.081634 2.145993 3.402901 3.867495 42 H 3.908192 3.404878 2.147695 1.083161 2.162225 43 H 3.410125 3.868861 3.377267 2.162205 1.083386 44 H 2.752662 3.992899 4.928456 4.987718 4.059040 45 H 3.461356 4.469135 5.690057 6.121644 5.430982 46 H 3.332403 3.678437 4.770666 5.476104 5.248262 47 H 4.010161 4.742996 5.666709 5.989899 5.425446 48 H 2.668734 3.205873 3.956646 4.270876 3.875534 31 32 33 34 35 31 C 0.000000 32 H 6.399869 0.000000 33 H 2.983867 4.162719 0.000000 34 H 4.434775 5.025306 4.939832 0.000000 35 H 2.823868 7.125629 4.717943 3.490898 0.000000 36 H 7.845968 8.835575 8.537890 5.235524 5.212382 37 H 9.101473 8.415146 9.218543 5.622244 6.806265 38 H 10.990910 9.137478 10.836993 6.999138 8.928224 39 H 9.422518 7.414112 9.463096 4.995917 8.072179 40 H 7.124742 6.525010 7.563268 2.752351 5.623860 41 H 3.367020 5.154702 4.126566 3.169573 4.522648 42 H 3.386796 7.796083 4.661843 6.930407 6.063031 43 H 2.135603 7.883677 3.961793 6.556508 4.572209 44 H 2.821671 5.161013 2.696194 3.633685 2.562641 45 H 4.113852 4.605383 3.796704 2.539860 3.070316 46 H 4.258927 7.389826 6.180179 2.647871 3.061401 47 H 4.432625 8.586471 6.758187 3.889039 2.512469 48 H 3.076698 7.833319 5.640740 3.742873 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.726895 2.457377 0.000000 39 H 6.291869 4.957346 4.303482 0.000000 40 H 4.747494 4.298106 4.956558 2.472105 0.000000 41 H 8.219275 8.790086 10.064993 7.332749 5.455359 42 H 11.095140 12.212096 13.878718 11.571445 9.507748 43 H 9.719465 11.124030 13.085610 11.529152 9.238625 44 H 5.985791 7.000191 8.945339 8.242280 6.075899 45 H 4.836413 5.447379 7.241129 6.598834 4.561260 46 H 5.816664 6.899131 8.475753 6.380819 4.040733 47 H 5.393030 7.007456 8.908467 7.556118 5.157916 48 H 6.714300 8.125848 9.936791 8.085802 5.700256 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518488 0.000000 44 H 4.475712 5.984668 4.538835 0.000000 45 H 4.538497 7.176811 6.087541 1.771950 0.000000 46 H 3.518063 6.435974 6.082684 4.762083 4.411343 47 H 4.911887 6.909344 6.005859 4.906862 4.853038 48 H 3.563898 5.172105 4.573717 4.424106 4.756263 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319109 0.0729734 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 3126.4780682436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4356118916 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000034 0.000004 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3670 3559. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 3042 2472. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000645 0.000002862 0.000000522 2 9 -0.000000158 0.000001558 0.000001175 3 9 -0.000001711 -0.000000660 -0.000000692 4 8 -0.000001066 -0.000000345 -0.000000588 5 7 0.000002638 -0.000000162 -0.000000544 6 7 0.000001435 -0.000001060 -0.000000238 7 7 0.000001568 -0.000001381 -0.000000588 8 7 -0.000000389 0.000001335 0.000001197 9 7 -0.000000748 -0.000003360 -0.000002115 10 6 0.000002136 -0.000001508 0.000000041 11 6 0.000001801 -0.000000415 0.000000300 12 6 0.000001295 0.000000167 0.000000429 13 6 -0.000000813 0.000001305 0.000000715 14 6 -0.000000403 0.000001062 0.000000552 15 6 -0.000001725 0.000000961 0.000000490 16 6 -0.000000674 0.000000687 0.000000412 17 6 0.000000883 0.000001193 0.000000075 18 6 0.000000293 0.000000128 -0.000000460 19 6 0.000003046 -0.000002784 -0.000000722 20 6 0.000000257 -0.000000248 -0.000000245 21 6 0.000000954 -0.000000498 0.000000919 22 6 -0.000001124 -0.000000725 -0.000000483 23 6 -0.000002003 -0.000001363 -0.000000471 24 6 -0.000000018 -0.000002069 -0.000002860 25 6 -0.000000370 -0.000001374 -0.000001169 26 6 -0.000000543 -0.000000106 0.000000363 27 6 -0.000000681 -0.000000048 -0.000000800 28 6 -0.000001320 0.000000661 0.000000043 29 6 -0.000001004 0.000000053 0.000000408 30 6 0.000000264 0.000001401 0.000000565 31 6 0.000000450 0.000001580 0.000000919 32 1 0.000002318 -0.000002647 -0.000001186 33 1 0.000001802 0.000000030 0.000000520 34 1 -0.000000500 -0.000000530 -0.000000553 35 1 -0.000000087 0.000002208 0.000000953 36 1 0.000000326 0.000001451 0.000001106 37 1 0.000001129 0.000000059 0.000000135 38 1 0.000001150 -0.000001162 -0.000000481 39 1 -0.000001004 -0.000002304 -0.000001413 40 1 -0.000000940 -0.000000811 -0.000000195 41 1 -0.000000913 -0.000000745 -0.000000534 42 1 -0.000001062 0.000000844 0.000000559 43 1 -0.000000002 0.000001941 0.000001226 44 1 0.000001185 0.000000877 0.000000775 45 1 0.000000984 -0.000000030 0.000000612 46 1 -0.000002028 0.000000667 -0.000000006 47 1 -0.000001926 0.000001840 0.000000747 48 1 -0.000002056 0.000001467 0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003360 RMS 0.000001195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002343 RMS 0.000000409 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 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 DE= -2.78D-10 DEPred=-4.75D-10 R= 5.85D-01 Trust test= 5.85D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00171 0.00261 0.00403 0.00554 Eigenvalues --- 0.00695 0.00872 0.00945 0.01118 0.01364 Eigenvalues --- 0.01487 0.01579 0.01669 0.01770 0.01866 Eigenvalues --- 0.01917 0.01973 0.02055 0.02094 0.02123 Eigenvalues --- 0.02144 0.02170 0.02227 0.02327 0.02429 Eigenvalues --- 0.02445 0.02604 0.02632 0.02707 0.02761 Eigenvalues --- 0.03013 0.03139 0.03627 0.04015 0.04397 Eigenvalues --- 0.04825 0.04916 0.05255 0.05325 0.05510 Eigenvalues --- 0.05601 0.05714 0.06043 0.06244 0.07303 Eigenvalues --- 0.07453 0.07697 0.08360 0.08636 0.10737 Eigenvalues --- 0.11559 0.11796 0.12658 0.13564 0.13665 Eigenvalues --- 0.13772 0.14285 0.14639 0.14982 0.15291 Eigenvalues --- 0.15491 0.15565 0.15784 0.15933 0.16008 Eigenvalues --- 0.16535 0.16962 0.17906 0.18912 0.19599 Eigenvalues --- 0.20627 0.20654 0.21186 0.21276 0.21533 Eigenvalues --- 0.22127 0.22339 0.22763 0.22973 0.23477 Eigenvalues --- 0.23739 0.24135 0.25074 0.25126 0.26128 Eigenvalues --- 0.26902 0.27549 0.29055 0.29392 0.30301 Eigenvalues --- 0.30584 0.30943 0.32914 0.33102 0.33650 Eigenvalues --- 0.33927 0.34293 0.34533 0.34791 0.34885 Eigenvalues --- 0.35118 0.35246 0.35500 0.35520 0.35654 Eigenvalues --- 0.35778 0.35823 0.35905 0.36083 0.36221 Eigenvalues --- 0.36557 0.37173 0.38021 0.38803 0.39386 Eigenvalues --- 0.40939 0.41465 0.42186 0.42983 0.43502 Eigenvalues --- 0.44351 0.44761 0.45418 0.46135 0.47038 Eigenvalues --- 0.48160 0.48324 0.48827 0.49329 0.49877 Eigenvalues --- 0.50919 0.51341 0.52238 0.54114 0.58362 Eigenvalues --- 0.58649 0.63412 1.25110 Eigenvalue 1 is 5.09D-09 Eigenvector: D9 D17 D59 D42 D62 1 0.18687 0.16894 -0.16241 -0.15889 -0.15802 D121 D12 D18 D48 D70 1 -0.15376 -0.14970 0.14970 -0.14908 0.14448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 225 224 223 222 221 RFO step: Lambda=-9.42730022D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.31736 0.06638 0.00553 2.95275 -2.34202 Iteration 1 RMS(Cart)= 0.00008824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 -0.00002 -0.00002 3.27536 R2 3.24656 0.00000 0.00000 0.00000 0.00001 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55984 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54147 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 -0.00002 -0.00002 2.55556 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00002 0.00002 2.73571 R10 2.49454 0.00000 0.00000 0.00001 0.00001 2.49455 R11 2.56897 0.00000 0.00000 0.00002 0.00002 2.56899 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00001 0.00001 2.46223 R14 2.60716 0.00000 0.00000 -0.00002 -0.00002 2.60714 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00001 0.00001 2.04249 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00002 0.00001 2.95524 R22 2.88413 0.00000 0.00000 -0.00002 -0.00002 2.88411 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84684 0.00000 0.00000 -0.00003 -0.00003 2.84681 R25 2.06379 0.00000 0.00000 -0.00001 -0.00001 2.06378 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00001 0.00001 2.06424 R28 2.06410 0.00000 0.00000 -0.00001 -0.00001 2.06409 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58137 R30 2.04049 0.00000 0.00000 0.00001 0.00001 2.04049 R31 2.78673 0.00000 0.00000 0.00001 0.00001 2.78674 R32 2.71257 0.00000 0.00000 -0.00001 0.00000 2.71257 R33 2.64609 0.00000 0.00000 -0.00001 -0.00001 2.64608 R34 2.64536 0.00000 0.00000 0.00001 0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00001 0.00001 2.61842 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 -0.00002 -0.00002 2.64501 R38 2.04820 0.00000 0.00000 -0.00001 -0.00001 2.04819 R39 2.64400 0.00000 0.00000 0.00002 0.00002 2.64402 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63380 0.00000 0.00000 -0.00001 -0.00001 2.63380 R44 2.63595 0.00000 0.00000 -0.00001 -0.00002 2.63593 R45 2.61785 0.00000 0.00000 -0.00001 -0.00001 2.61784 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00001 0.00001 2.61719 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 -0.00002 -0.00002 2.61595 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00004 0.00004 1.86065 A3 1.91279 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11300 0.00000 0.00000 -0.00002 -0.00002 2.11298 A5 2.25552 0.00000 0.00000 0.00003 0.00003 2.25555 A6 1.78838 0.00000 0.00000 0.00002 0.00002 1.78840 A7 1.78572 0.00000 0.00000 -0.00001 -0.00001 1.78571 A8 1.95766 0.00000 0.00000 0.00001 0.00001 1.95767 A9 2.00893 0.00000 0.00000 -0.00001 -0.00001 2.00892 A10 2.12277 0.00000 0.00000 0.00002 0.00003 2.12279 A11 2.15146 0.00000 0.00000 -0.00001 -0.00001 2.15145 A12 1.92894 0.00000 0.00000 0.00002 0.00002 1.92895 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 0.00002 0.00003 1.95451 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00002 0.00002 1.86031 A18 1.93134 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91788 0.00000 0.00000 -0.00005 -0.00005 1.91783 A20 1.89709 0.00000 0.00000 0.00001 0.00001 1.89710 A21 1.91353 0.00000 0.00000 0.00004 0.00004 1.91357 A22 1.92945 0.00000 0.00000 -0.00002 -0.00002 1.92943 A23 1.86965 0.00000 0.00000 -0.00002 -0.00002 1.86962 A24 1.91501 0.00000 0.00000 0.00002 0.00002 1.91502 A25 1.90809 0.00000 0.00000 -0.00003 -0.00003 1.90806 A26 1.92754 0.00000 0.00000 0.00001 0.00001 1.92755 A27 1.94413 0.00000 0.00000 0.00001 0.00001 1.94414 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92664 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88488 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A31 1.90222 0.00000 0.00000 -0.00001 0.00000 1.90221 A32 1.88994 0.00000 0.00000 -0.00001 -0.00001 1.88994 A33 1.92286 0.00000 0.00000 0.00004 0.00004 1.92289 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 -0.00002 -0.00002 1.92875 A36 1.89866 0.00000 0.00000 -0.00001 -0.00001 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 -0.00001 -0.00001 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14639 A41 2.15192 0.00000 0.00000 0.00001 0.00000 2.15193 A42 1.92595 0.00000 0.00000 -0.00001 0.00000 1.92594 A43 2.10973 0.00000 0.00000 -0.00002 -0.00002 2.10971 A44 2.24729 0.00000 0.00000 0.00002 0.00002 2.24731 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00001 0.00001 2.10631 A52 2.10029 0.00000 0.00000 -0.00001 -0.00001 2.10028 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00001 0.00001 2.09921 A56 2.09600 0.00000 0.00000 -0.00001 -0.00001 2.09599 A57 2.09184 0.00000 0.00000 0.00004 0.00004 2.09188 A58 2.09286 0.00000 -0.00001 -0.00003 -0.00004 2.09282 A59 2.09848 0.00000 0.00000 -0.00001 -0.00001 2.09847 A60 2.08788 0.00000 0.00000 0.00001 0.00001 2.08788 A61 2.09573 0.00000 0.00000 -0.00001 -0.00002 2.09571 A62 2.09958 0.00000 0.00000 0.00001 0.00001 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00001 0.00001 2.09158 A66 2.09924 0.00000 0.00000 -0.00002 -0.00002 2.09923 A67 2.13976 0.00000 0.00000 0.00001 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00001 0.00001 2.04378 A69 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00001 0.00001 2.06891 A73 2.07604 0.00000 0.00000 0.00000 -0.00001 2.07603 A74 2.13825 0.00000 0.00000 -0.00001 0.00000 2.13824 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 -0.00001 -0.00001 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11827 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00001 2.08377 A82 2.05169 0.00000 0.00000 -0.00001 -0.00001 2.05168 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 -0.00001 0.00001 0.00000 3.14151 A85 3.14187 0.00000 0.00001 0.00005 0.00006 3.14193 D1 0.00026 0.00000 -0.00001 0.00003 0.00002 0.00029 D2 3.12762 0.00000 -0.00001 0.00002 0.00000 3.12762 D3 0.00807 0.00000 0.00000 -0.00003 -0.00002 0.00804 D4 -3.11310 0.00000 0.00000 0.00001 0.00001 -3.11309 D5 1.26446 0.00000 0.00000 -0.00010 -0.00010 1.26437 D6 -0.84898 0.00000 0.00000 -0.00013 -0.00013 -0.84911 D7 -2.95001 0.00000 0.00000 -0.00012 -0.00012 -2.95013 D8 0.00508 0.00000 0.00000 0.00008 0.00007 0.00515 D9 3.08665 0.00000 0.00002 0.00009 0.00011 3.08676 D10 -0.00609 0.00000 0.00001 -0.00005 -0.00005 -0.00613 D11 -3.14014 0.00000 0.00000 -0.00002 -0.00001 -3.14016 D12 -3.08130 0.00000 -0.00002 -0.00007 -0.00008 -3.08138 D13 0.06783 0.00000 -0.00002 -0.00003 -0.00005 0.06778 D14 -1.58259 0.00000 0.00001 0.00010 0.00011 -1.58248 D15 2.55898 0.00000 0.00001 0.00010 0.00011 2.55908 D16 0.51527 0.00000 0.00001 0.00007 0.00008 0.51535 D17 1.48599 0.00000 0.00003 0.00012 0.00015 1.48614 D18 -0.65564 0.00000 0.00004 0.00011 0.00015 -0.65549 D19 -2.69934 0.00000 0.00004 0.00009 0.00012 -2.69922 D20 -0.00262 0.00000 0.00000 -0.00008 -0.00008 -0.00270 D21 3.13199 0.00000 0.00001 -0.00004 -0.00003 3.13195 D22 -0.00086 0.00000 0.00000 0.00005 0.00005 -0.00080 D23 -3.13533 0.00000 -0.00001 0.00001 0.00001 -3.13533 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 -0.00004 -0.00004 3.13779 D26 -0.00854 0.00000 0.00001 -0.00002 -0.00001 -0.00855 D27 -3.13584 0.00000 0.00001 -0.00001 0.00000 -3.13583 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13628 0.00000 0.00000 -0.00005 -0.00005 -3.13633 D30 0.95272 0.00000 -0.00001 0.00002 0.00001 0.95274 D31 3.07486 0.00000 -0.00001 0.00003 0.00002 3.07488 D32 -1.09202 0.00000 -0.00001 0.00004 0.00003 -1.09199 D33 3.07681 0.00000 -0.00001 0.00003 0.00002 3.07683 D34 -1.08424 0.00000 -0.00001 0.00004 0.00003 -1.08421 D35 1.03207 0.00000 -0.00001 0.00005 0.00004 1.03211 D36 -1.11122 0.00000 -0.00001 0.00001 0.00000 -1.11122 D37 1.01092 0.00000 -0.00002 0.00003 0.00001 1.01093 D38 3.12722 0.00000 -0.00001 0.00003 0.00002 3.12724 D39 -1.04233 0.00000 0.00001 -0.00005 -0.00004 -1.04237 D40 1.08946 0.00000 0.00001 -0.00002 -0.00001 1.08945 D41 -3.13060 0.00000 0.00001 -0.00003 -0.00003 -3.13062 D42 3.12829 0.00000 0.00001 -0.00009 -0.00009 3.12821 D43 -1.02310 0.00000 0.00001 -0.00007 -0.00006 -1.02316 D44 1.04003 0.00000 0.00001 -0.00008 -0.00008 1.03995 D45 1.02373 0.00000 0.00001 -0.00008 -0.00007 1.02366 D46 -3.12766 0.00000 0.00000 -0.00005 -0.00005 -3.12771 D47 -1.06454 0.00000 0.00000 -0.00007 -0.00006 -1.06460 D48 -0.02879 0.00000 0.00000 -0.00009 -0.00009 -0.02888 D49 -3.13850 0.00000 0.00000 -0.00004 -0.00004 -3.13853 D50 2.04345 0.00000 0.00000 -0.00007 -0.00007 2.04337 D51 -1.06626 0.00000 0.00000 -0.00002 -0.00001 -1.06627 D52 -2.13104 0.00000 0.00000 -0.00006 -0.00006 -2.13110 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00707 0.00000 -0.00002 -0.00005 -0.00007 1.00700 D55 3.10354 0.00000 -0.00002 -0.00004 -0.00006 3.10348 D56 -1.08914 0.00000 -0.00002 -0.00007 -0.00009 -1.08923 D57 -1.13152 0.00000 -0.00002 -0.00008 -0.00010 -1.13162 D58 0.96494 0.00000 -0.00002 -0.00007 -0.00008 0.96486 D59 3.05545 0.00000 -0.00002 -0.00009 -0.00011 3.05534 D60 3.08504 0.00000 -0.00002 -0.00007 -0.00009 3.08495 D61 -1.10168 0.00000 -0.00002 -0.00006 -0.00008 -1.10176 D62 0.98882 0.00000 -0.00002 -0.00008 -0.00010 0.98872 D63 2.36971 0.00000 0.00001 0.00012 0.00013 2.36984 D64 -0.78748 0.00000 0.00000 0.00011 0.00011 -0.78737 D65 -1.76454 0.00000 0.00001 0.00015 0.00016 -1.76438 D66 1.36146 0.00000 0.00000 0.00013 0.00014 1.36160 D67 0.30967 0.00000 0.00001 0.00014 0.00015 0.30983 D68 -2.84752 0.00000 0.00001 0.00013 0.00013 -2.84738 D69 -0.01466 0.00000 0.00000 0.00002 0.00002 -0.01464 D70 3.13763 0.00000 -0.00001 0.00007 0.00007 3.13770 D71 3.10445 0.00000 0.00000 -0.00002 -0.00001 3.10444 D72 -0.02645 0.00000 0.00000 0.00004 0.00003 -0.02641 D73 2.83197 0.00000 -0.00004 0.00005 0.00001 2.83198 D74 -0.30740 0.00000 -0.00003 0.00001 -0.00002 -0.30742 D75 -0.32081 0.00000 -0.00003 -0.00001 -0.00004 -0.32085 D76 2.82300 0.00000 -0.00002 -0.00005 -0.00007 2.82293 D77 3.13260 0.00000 0.00001 -0.00007 -0.00006 3.13254 D78 -0.02753 0.00000 0.00000 -0.00006 -0.00005 -0.02758 D79 -0.01120 0.00000 0.00000 -0.00003 -0.00003 -0.01123 D80 3.11186 0.00000 0.00000 -0.00002 -0.00002 3.11183 D81 -3.13624 0.00000 -0.00001 0.00007 0.00006 -3.13617 D82 -0.00117 0.00000 0.00000 0.00002 0.00002 -0.00114 D83 0.00753 0.00000 0.00000 0.00004 0.00003 0.00757 D84 -3.14058 0.00000 0.00001 -0.00001 -0.00001 -3.14059 D85 0.00728 0.00000 0.00000 0.00001 0.00002 0.00729 D86 3.13921 0.00000 -0.00001 -0.00003 -0.00003 3.13918 D87 -3.11603 0.00000 0.00001 0.00000 0.00001 -3.11602 D88 0.01590 0.00000 0.00000 -0.00004 -0.00004 0.01586 D89 3.13797 0.00000 -0.00001 -0.00006 -0.00007 3.13791 D90 0.00040 0.00000 0.00000 0.00000 -0.00001 0.00039 D91 0.00602 0.00000 0.00000 -0.00001 -0.00002 0.00601 D92 -3.13155 0.00000 0.00000 0.00004 0.00005 -3.13151 D93 -3.14159 0.00000 0.00001 0.00006 0.00007 -3.14152 D94 0.00318 0.00000 0.00000 0.00007 0.00008 0.00325 D95 -0.00401 0.00000 0.00000 0.00001 0.00001 -0.00400 D96 3.14075 0.00000 0.00000 0.00002 0.00002 3.14077 D97 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D98 -3.13506 0.00000 -0.00001 0.00003 0.00002 -3.13505 D99 3.13840 0.00000 0.00001 -0.00003 -0.00003 3.13837 D100 0.00335 0.00000 0.00000 0.00002 0.00001 0.00336 D101 -3.10966 0.00000 0.00000 0.00004 0.00004 -3.10961 D102 0.02721 0.00000 0.00000 -0.00001 -0.00001 0.02720 D103 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00175 D104 3.13862 0.00000 0.00000 -0.00006 -0.00006 3.13856 D105 -0.02213 0.00000 -0.00001 0.00003 0.00002 -0.02211 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13279 0.00000 -0.00001 0.00008 0.00007 -3.13272 D108 -0.00194 0.00000 0.00000 0.00006 0.00006 -0.00188 D109 3.13916 0.00000 0.00000 -0.00001 0.00000 3.13916 D110 -0.00044 0.00000 0.00000 -0.00002 -0.00002 -0.00046 D111 0.00233 0.00000 0.00000 0.00004 0.00005 0.00238 D112 -3.13727 0.00000 0.00000 0.00003 0.00003 -3.13724 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 -0.00003 -0.00003 0.00060 D115 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D116 3.14022 0.00000 0.00000 -0.00001 -0.00002 3.14021 D117 0.00069 0.00000 0.00000 0.00003 0.00003 0.00072 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14036 0.00000 0.00000 0.00006 0.00006 -3.14030 D120 0.00011 0.00000 0.00000 0.00001 0.00002 0.00013 D121 3.13175 0.00000 0.00001 -0.00009 -0.00008 3.13167 D122 0.00071 0.00000 0.00000 -0.00007 -0.00007 0.00064 D123 -0.00874 0.00000 0.00001 -0.00005 -0.00004 -0.00878 D124 -3.13978 0.00000 0.00000 -0.00002 -0.00003 -3.13981 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000517 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-2.515559D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992982 7.927593 6.677254 2 9 0 -2.006868 10.812509 2.835694 3 9 0 2.412196 9.469394 0.000067 4 8 0 1.072910 8.393329 4.471258 5 7 0 1.117359 11.169741 5.084357 6 7 0 2.151995 10.906468 5.914451 7 7 0 2.699663 12.551027 4.462286 8 7 0 -0.511435 7.358246 6.486251 9 7 0 3.789772 4.281649 11.978430 10 6 0 3.071668 11.759360 5.502950 11 6 0 1.464053 12.145481 4.227308 12 6 0 -0.104795 10.396188 5.145333 13 6 0 -0.064494 9.169035 4.193490 14 6 0 -1.365278 8.319552 4.372231 15 6 0 -1.374013 7.104408 3.433526 16 6 0 -1.499459 7.859357 5.800396 17 6 0 -2.209321 7.235573 8.040539 18 6 0 -0.890984 7.007092 7.765326 19 6 0 2.997807 4.744052 11.268325 20 6 0 0.109656 6.428934 8.681370 21 6 0 -0.108437 6.398339 10.064187 22 6 0 0.832755 5.843417 10.916315 23 6 0 2.017434 5.315992 10.389568 24 6 0 2.251229 5.348821 9.010475 25 6 0 1.300579 5.902572 8.167298 26 6 0 0.062499 9.652378 2.751424 27 6 0 1.188041 9.325411 1.997254 28 6 0 1.313395 9.799652 0.701705 29 6 0 0.353121 10.600276 0.105907 30 6 0 -0.775442 10.932610 0.846916 31 6 0 -0.899152 10.457800 2.141345 32 1 0 4.042802 11.816661 5.973941 33 1 0 0.794482 12.525004 3.468982 34 1 0 0.904588 7.946431 5.320466 35 1 0 -2.219822 8.957237 4.135990 36 1 0 -2.757860 7.021893 8.945732 37 1 0 -1.011609 6.825457 10.485810 38 1 0 0.658164 5.825232 11.985864 39 1 0 3.169935 4.940315 8.605372 40 1 0 1.475403 5.924281 7.098149 41 1 0 1.961320 8.705375 2.430297 42 1 0 0.485682 10.953839 -0.909309 43 1 0 -1.558725 11.555917 0.432574 44 1 0 -0.946125 11.045231 4.900762 45 1 0 -0.210147 10.061478 6.177636 46 1 0 -0.494875 6.482392 3.614493 47 1 0 -2.270652 6.503108 3.599977 48 1 0 -1.365396 7.426900 2.389984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904360 0.000000 3 F 8.727997 5.419674 0.000000 4 O 4.649173 4.244118 4.789901 0.000000 5 N 5.472088 3.865863 5.515232 2.843647 0.000000 6 N 5.993860 5.175299 6.092029 3.092425 1.352347 7 N 7.660838 5.274437 5.430515 4.464623 2.190573 8 N 2.553177 5.243550 7.421263 2.764370 4.375588 9 N 9.348857 12.642895 13.125989 8.980249 10.105239 10 C 7.269209 5.813975 5.996713 4.048405 2.083793 11 C 6.607418 3.969974 5.092149 3.780364 1.344172 12 C 4.096629 3.020867 5.802409 2.419258 1.447675 13 C 4.035629 2.883996 4.879448 1.404480 2.488623 14 C 2.848892 2.997902 5.891287 2.441313 3.846321 15 C 3.717589 3.808927 5.631801 2.953919 5.045702 16 C 1.733248 4.215214 7.178933 2.944285 4.280081 17 C 1.718011 6.318692 9.539264 4.985298 5.939990 18 C 2.539610 6.326743 8.790517 4.077918 5.343097 19 C 8.191606 11.531791 12.232965 7.951261 9.114111 20 C 3.986079 7.607058 9.482147 4.744654 6.035662 21 C 4.704310 8.679865 10.819958 6.054454 7.004824 22 C 6.078626 9.902110 11.610634 6.935307 7.903320 23 C 6.760622 10.171909 11.195906 6.737100 7.951212 24 C 6.292514 9.279612 9.909212 5.591239 7.112185 25 C 4.975501 7.966975 8.981179 4.462780 6.105830 26 C 5.265262 2.373875 3.622779 2.358806 2.976188 27 C 6.429405 3.622415 2.346922 2.646267 3.596770 28 C 7.599781 4.074793 1.344890 4.030523 4.596000 29 C 7.843612 3.614738 2.351571 4.944189 5.068858 30 C 6.923904 2.342236 3.608211 4.795853 4.647024 31 C 5.600048 1.354612 4.065347 3.685047 3.637925 32 H 8.069805 6.888789 6.622364 4.774674 3.125393 33 H 6.765654 3.343838 4.897665 4.260613 2.133173 34 H 4.127018 4.781744 5.735760 0.974271 3.238942 35 H 2.848853 2.275556 6.230871 3.357452 4.114773 36 H 2.453888 7.229477 10.618129 6.047855 6.865288 37 H 4.432340 8.683974 11.343000 6.555781 7.251276 38 H 6.777325 10.756437 12.649738 7.952134 8.741020 39 H 7.114985 9.724770 9.753871 5.780287 7.444217 40 H 4.914965 7.361353 7.989253 3.627499 5.630133 41 H 6.571659 4.511195 2.587090 2.247703 3.718791 42 H 8.877793 4.500869 2.596536 5.987617 6.030726 43 H 7.363277 2.555087 4.506535 5.765279 5.380487 44 H 4.131006 2.333204 6.146413 3.360589 2.075374 45 H 3.542210 3.867924 6.737181 2.709369 2.045918 46 H 4.208283 4.652157 5.517003 2.616042 5.170206 47 H 3.467067 4.384592 6.609635 3.938461 5.954785 48 H 4.613070 3.474549 4.914640 3.348287 5.237611 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473332 6.432151 0.000000 9 N 9.129205 11.227795 7.624295 0.000000 10 C 1.320059 1.359451 5.759801 9.917846 0.000000 11 C 2.203377 1.321520 5.650044 11.284003 2.088248 12 C 2.438243 3.602065 3.345521 9.962251 3.475060 13 C 3.300486 4.376150 2.955582 9.967307 4.273170 14 C 4.630527 5.868324 2.474315 10.036606 5.726891 15 C 5.748337 6.878869 3.182389 10.375357 6.761299 16 C 4.757206 6.436997 1.302958 8.885047 6.016119 17 C 6.084143 8.071931 2.305141 7.760269 7.402218 18 C 5.281154 7.384987 1.379638 6.862052 6.588247 19 C 8.206992 10.361462 6.482054 1.159860 9.080723 20 C 5.645821 7.873298 2.463315 5.387457 6.876721 21 C 6.530933 8.781930 3.726319 4.831226 7.723891 22 C 7.238337 9.493781 4.871039 3.508726 8.325601 23 C 7.162276 9.377838 5.079554 2.595290 8.155209 24 C 6.362597 8.529882 4.247565 3.509234 7.353288 25 C 5.553305 7.738637 2.868502 4.831998 6.673639 26 C 3.992928 4.275962 4.420562 11.308180 4.589702 27 C 4.332826 4.331973 5.187394 11.481830 4.664983 28 C 5.394536 4.861458 6.538459 12.796301 5.475759 29 C 6.088423 5.318809 7.208815 13.881370 6.153215 30 C 5.852391 5.269396 6.681906 13.747256 6.096099 31 C 4.873103 4.766534 5.351240 12.525937 5.363009 32 H 2.099319 2.151375 6.393825 9.638170 1.080841 33 H 3.231536 2.148732 6.124110 12.220286 3.147827 34 H 3.266598 5.016081 1.926172 8.129170 4.389528 35 H 5.106389 6.101077 3.316487 10.930700 6.141688 36 H 6.955952 8.969792 3.347926 7.718658 8.263155 37 H 6.896402 9.101568 4.065773 5.634904 8.114520 38 H 8.056832 10.296031 5.827850 3.491371 9.114112 39 H 6.623612 8.678091 4.887694 3.492214 7.492266 40 H 5.165375 7.236045 2.525510 5.645501 6.256265 41 H 4.125590 4.411708 4.937614 10.680797 4.472235 42 H 7.024425 6.025509 8.283528 14.883849 6.960837 43 H 6.651481 5.946654 7.440716 14.657018 6.869544 44 H 3.262694 3.968811 4.036903 10.875116 4.124957 45 H 2.522497 4.196103 2.737422 9.113451 3.756103 46 H 5.645190 6.910293 3.002397 9.651783 6.643258 47 H 6.656288 7.875591 3.486643 10.576488 7.732391 48 H 6.074644 6.861182 4.184897 11.331666 6.938897 11 12 13 14 15 11 C 0.000000 12 C 2.522713 0.000000 13 C 3.346167 1.553555 0.000000 14 C 4.760656 2.549298 1.563843 0.000000 15 C 5.839274 3.921354 2.560287 1.535520 0.000000 16 C 5.443149 2.968115 2.521215 1.506465 2.487520 17 C 7.220914 4.775011 4.810232 3.917129 4.683963 18 C 6.668344 4.355276 4.256183 3.668869 4.359734 19 C 10.330027 8.891782 8.888838 8.909366 9.277293 20 C 7.372379 5.318707 5.261135 4.931383 5.495217 21 C 8.340955 6.338606 6.491823 6.137513 6.787185 22 C 9.211806 7.410193 7.553884 7.334005 7.902661 23 C 9.215292 7.603568 7.587605 7.528111 7.942724 24 C 8.348229 6.779829 6.569623 6.589209 6.879450 25 C 7.384047 5.594634 5.322063 5.229829 5.568344 26 C 3.218408 2.512377 1.526205 2.538106 3.003494 27 C 3.605845 3.567687 2.533131 3.629285 3.682370 28 C 4.237392 4.702441 3.806418 4.778990 4.685013 29 C 4.539579 5.064302 4.350999 5.133821 5.126123 30 C 4.232427 4.383367 3.849052 4.427620 4.658751 31 C 3.575507 3.107852 2.562981 3.125097 3.624978 32 H 3.131899 4.461714 5.200943 6.636457 7.615833 33 H 1.080473 2.854945 3.539108 4.813133 5.838364 34 H 4.374931 2.655341 1.924566 2.488104 3.075966 35 H 4.872800 2.750036 2.166472 1.092107 2.154489 36 H 8.144890 5.733032 5.869263 4.953798 5.683860 37 H 8.579068 6.487921 6.781052 6.303431 7.067097 38 H 10.039432 8.262482 8.510249 8.263374 8.883047 39 H 8.601855 7.243085 6.914355 7.064480 7.216561 40 H 6.851656 5.129178 4.619172 4.608408 4.789711 41 H 3.912908 3.807768 2.725391 3.871204 3.833277 42 H 5.363026 6.108873 5.433855 6.185482 6.093997 43 H 4.887205 5.066456 4.698342 5.102193 5.371756 44 H 2.733688 1.090371 2.190346 2.807909 4.226814 45 H 3.309048 1.090312 2.180483 2.761905 4.198689 46 H 6.023580 4.220596 2.781818 2.169545 1.092033 47 H 6.795435 4.715415 3.510920 2.171532 1.092351 48 H 5.800564 4.242373 2.824891 2.173967 1.092271 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226555 1.366000 0.000000 19 C 7.734906 6.613657 5.702196 0.000000 20 C 3.596578 2.537516 1.474681 4.227597 0.000000 21 C 4.716930 3.034769 2.503542 3.719592 1.400244 22 C 5.972928 4.411623 3.775467 2.453561 2.420885 23 C 6.316466 5.202710 4.266774 1.435430 2.792167 24 C 5.538507 4.939344 3.764806 2.453774 2.421010 25 C 4.155893 3.756642 2.486865 3.720096 1.399866 26 C 3.866634 6.243143 5.748554 10.258912 6.749598 27 C 4.882198 7.240910 6.554968 10.498421 7.364095 28 C 6.137877 8.534782 7.909009 11.834263 8.745615 29 C 6.585734 8.991425 8.551343 12.879802 9.539284 30 C 5.874184 8.214152 7.955340 12.694148 9.079931 31 C 4.527795 6.848341 6.598229 11.451418 7.747347 32 H 6.812270 8.021610 7.119217 8.896309 7.199125 33 H 5.697887 7.609207 7.193519 11.235106 8.049847 34 H 2.453030 4.195300 3.175496 7.072045 3.772319 35 H 2.120026 4.267287 4.329083 9.790034 5.699058 36 H 3.489708 1.079783 2.208801 6.611406 2.940091 37 H 4.822867 2.753554 2.729207 4.584756 2.161127 38 H 6.859520 5.077118 4.648612 2.675395 3.403674 39 H 6.179963 5.875682 4.633391 2.675718 3.403979 40 H 3.778689 4.023031 2.686521 4.593585 2.150937 41 H 4.904111 7.143485 6.283497 9.740488 6.905559 42 H 7.650931 10.059240 9.629191 13.898453 10.611187 43 H 6.517789 8.773241 8.654879 13.585911 9.854546 44 H 3.356384 5.095817 4.951296 9.788019 6.059527 45 H 2.579529 3.931009 3.509069 8.030012 4.423384 46 H 2.771893 4.805880 4.202574 8.590797 5.103093 47 H 2.697404 4.500984 4.416743 9.468605 5.611766 48 H 3.440334 5.716431 5.412542 10.249885 6.538597 21 22 23 24 25 21 C 0.000000 22 C 1.385606 0.000000 23 C 2.407629 1.399680 0.000000 24 C 2.789233 2.426709 1.399155 0.000000 25 C 2.414395 2.789167 2.407580 1.386118 0.000000 26 C 8.005903 9.042506 8.998181 7.904863 6.702654 27 C 8.678941 9.581240 9.337787 8.131968 7.056765 28 C 10.062137 10.964537 10.698298 9.472333 8.421548 29 C 10.818348 11.820435 11.681065 10.510563 9.378279 30 C 10.293813 11.396446 11.419665 10.343265 9.121355 31 C 8.937331 10.064400 10.147801 9.122035 7.867721 32 H 7.957456 8.391133 8.115330 7.366358 6.878012 33 H 9.046989 10.005391 10.067770 9.183020 8.135534 34 H 5.091728 5.978407 5.818370 4.709266 3.526842 35 H 6.793337 8.061446 8.385717 7.534691 6.162438 36 H 2.942652 4.261986 5.272399 5.281509 4.281328 37 H 1.084396 2.133405 3.385683 3.873394 3.401974 38 H 2.146851 1.083858 2.157568 3.408483 3.872999 39 H 3.873203 3.408586 2.157023 1.083977 2.147636 40 H 3.395684 3.872716 3.390760 2.142441 1.083566 41 H 8.239089 9.026459 8.651073 7.392513 6.419148 42 H 11.896351 12.887291 12.719914 11.529766 10.419412 43 H 11.021429 12.176233 12.282805 11.252741 9.998094 44 H 6.996877 8.149243 8.469584 7.717636 6.493449 45 H 5.341742 6.429211 6.724740 6.024324 4.851550 46 H 6.461807 7.448993 7.319414 6.159764 4.928273 47 H 6.817049 7.974655 8.117602 7.145158 5.828787 48 H 7.844187 8.946374 8.938278 7.824915 6.542809 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405781 1.385303 0.000000 29 C 2.825197 2.428902 1.384955 0.000000 30 C 2.443008 2.785970 2.380739 1.390394 0.000000 31 C 1.394875 2.378959 2.720494 2.394054 1.384303 32 H 5.559815 5.492725 6.270124 7.037553 7.091079 33 H 3.050028 3.543766 3.918500 3.899956 3.446101 34 H 3.196771 3.609110 4.993446 5.876958 5.634928 35 H 2.758483 4.040208 4.998760 5.055807 4.099553 36 H 7.296802 8.316110 9.604949 10.031229 9.209479 37 H 8.304571 9.118323 10.487144 11.128977 10.480112 38 H 10.013827 10.597375 11.981552 12.807321 12.337613 39 H 8.131937 8.174607 9.461916 10.592946 10.567272 40 H 5.898222 6.137539 7.480591 8.486218 8.320311 41 H 2.146034 1.081634 2.145992 3.402903 3.867498 42 H 3.908178 3.404878 2.147702 1.083163 2.162223 43 H 3.410116 3.868864 3.377273 2.162202 1.083385 44 H 2.752637 3.992844 4.928385 4.987651 4.059000 45 H 3.461304 4.469041 5.689952 6.121558 5.430930 46 H 3.332321 3.678372 4.770575 5.475970 5.248108 47 H 4.010179 4.743066 5.666796 5.989950 5.425448 48 H 2.668758 3.206029 3.956786 4.270904 3.875448 31 32 33 34 35 31 C 0.000000 32 H 6.399860 0.000000 33 H 2.984016 4.162709 0.000000 34 H 4.434779 5.025345 4.939985 0.000000 35 H 2.823910 7.125646 4.718039 3.490938 0.000000 36 H 7.846014 8.835742 8.538042 5.235537 5.212357 37 H 9.101465 8.415233 9.218605 5.622203 6.806208 38 H 10.990927 9.137626 10.837103 6.999124 8.928201 39 H 9.422514 7.414207 9.463234 4.995912 8.072207 40 H 7.124691 6.524992 7.563336 2.752286 5.623868 41 H 3.367015 5.154617 4.126736 3.169504 4.522695 42 H 3.386784 7.795941 4.661904 6.930374 6.063102 43 H 2.135601 7.883643 3.961879 6.556507 4.572251 44 H 2.821642 5.161028 2.696189 3.633710 2.562596 45 H 4.113812 4.605403 3.796716 2.539842 3.070254 46 H 4.258811 7.389988 6.180354 2.648065 3.061414 47 H 4.432630 8.586574 6.758361 3.889140 2.512497 48 H 3.076615 7.833476 5.640919 3.743055 2.473966 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726904 2.457388 0.000000 39 H 6.291865 4.957330 4.303463 0.000000 40 H 4.747509 4.298092 4.956556 2.472114 0.000000 41 H 8.219226 8.789976 10.064904 7.332665 5.455221 42 H 11.095161 12.212049 13.878683 11.571381 9.507649 43 H 9.719524 11.124034 13.085635 11.529139 9.238568 44 H 5.985935 7.000253 8.945435 8.242335 6.075890 45 H 4.836556 5.447433 7.241219 6.598876 4.561230 46 H 5.816724 6.899253 8.475919 6.381043 4.040958 47 H 5.392922 7.007409 8.908455 7.556208 5.158021 48 H 6.714226 8.125841 9.936853 8.085999 5.700423 41 42 43 44 45 41 H 0.000000 42 H 4.287898 0.000000 43 H 4.950475 2.518481 0.000000 44 H 4.475641 5.984592 4.538808 0.000000 45 H 4.538374 7.176718 6.087508 1.771960 0.000000 46 H 3.518077 6.435846 6.082519 4.762101 4.411420 47 H 4.911998 6.909417 6.005844 4.906862 4.853040 48 H 3.564150 5.172149 4.573577 4.424037 4.756249 46 47 48 46 H 0.000000 47 H 1.775957 0.000000 48 H 1.774634 1.771148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319062 0.0729736 0.0655468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4745257060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4320696185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000141 -0.000026 -0.000009 Rot= 1.000000 0.000000 0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1282 226. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738101 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000812 0.000004222 0.000005567 2 9 -0.000003390 -0.000001410 0.000003114 3 9 0.000000606 -0.000000724 -0.000000696 4 8 0.000003788 0.000005277 0.000001099 5 7 0.000000410 -0.000008964 -0.000005460 6 7 0.000010589 0.000006929 0.000016927 7 7 -0.000000038 -0.000007929 0.000010928 8 7 0.000001272 0.000003505 -0.000004327 9 7 0.000000781 -0.000001184 -0.000002141 10 6 0.000000100 -0.000005369 -0.000013185 11 6 -0.000001779 0.000006640 -0.000003777 12 6 0.000000992 -0.000004211 -0.000000444 13 6 0.000000918 -0.000005772 -0.000001124 14 6 0.000003510 0.000005966 -0.000004556 15 6 -0.000004622 0.000000726 0.000001793 16 6 0.000005630 -0.000002974 0.000006455 17 6 0.000001555 -0.000000779 -0.000000674 18 6 -0.000006085 -0.000002185 0.000008518 19 6 -0.000002219 -0.000008860 0.000003328 20 6 -0.000000265 0.000000764 -0.000002785 21 6 0.000000487 -0.000002866 0.000004163 22 6 -0.000002927 0.000005310 -0.000000126 23 6 0.000007054 0.000001645 -0.000016445 24 6 -0.000003500 -0.000000736 0.000004604 25 6 -0.000004009 -0.000004135 0.000001046 26 6 0.000002652 0.000000166 0.000000728 27 6 0.000002168 0.000000908 -0.000002409 28 6 -0.000007945 0.000004051 -0.000005778 29 6 0.000002659 -0.000001996 -0.000000336 30 6 0.000005040 0.000005413 -0.000005663 31 6 -0.000004721 0.000002730 0.000002757 32 1 -0.000000242 -0.000005065 -0.000001549 33 1 -0.000001381 -0.000000499 -0.000001681 34 1 -0.000006185 0.000000073 -0.000000329 35 1 -0.000003551 0.000003114 -0.000001026 36 1 0.000003176 0.000001345 -0.000000395 37 1 0.000000126 0.000000029 0.000001529 38 1 -0.000001238 -0.000001907 0.000002035 39 1 0.000001670 -0.000002127 -0.000003546 40 1 0.000000232 -0.000000629 -0.000002751 41 1 -0.000001872 -0.000002130 -0.000001623 42 1 -0.000001519 -0.000000994 0.000000927 43 1 -0.000000213 0.000002467 0.000001737 44 1 0.000004226 -0.000000898 0.000002089 45 1 0.000002138 0.000004783 0.000003942 46 1 -0.000001259 0.000003159 0.000002459 47 1 -0.000000967 0.000003281 0.000001252 48 1 -0.000001040 0.000001844 -0.000004169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016927 RMS 0.000004267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010135 RMS 0.000002821 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 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 DE= 5.95D-09 DEPred=-2.52D-10 R=-2.37D+01 Trust test=-2.37D+01 RLast= 7.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00213 0.00383 0.00499 0.00603 Eigenvalues --- 0.00709 0.00831 0.00944 0.01220 0.01464 Eigenvalues --- 0.01495 0.01652 0.01702 0.01810 0.01853 Eigenvalues --- 0.01951 0.01991 0.02058 0.02105 0.02140 Eigenvalues --- 0.02142 0.02186 0.02253 0.02317 0.02422 Eigenvalues --- 0.02465 0.02553 0.02582 0.02755 0.02822 Eigenvalues --- 0.03033 0.03435 0.03644 0.04291 0.04660 Eigenvalues --- 0.04908 0.05174 0.05273 0.05390 0.05520 Eigenvalues --- 0.05614 0.05671 0.06074 0.06390 0.06952 Eigenvalues --- 0.07638 0.07870 0.08302 0.08550 0.10701 Eigenvalues --- 0.11662 0.12434 0.13301 0.13514 0.13611 Eigenvalues --- 0.14235 0.14289 0.14735 0.15034 0.15288 Eigenvalues --- 0.15495 0.15566 0.15838 0.15891 0.16066 Eigenvalues --- 0.16544 0.17133 0.18285 0.18809 0.19450 Eigenvalues --- 0.20521 0.20728 0.21171 0.21365 0.21663 Eigenvalues --- 0.22265 0.22497 0.22927 0.22963 0.23507 Eigenvalues --- 0.23721 0.24133 0.24962 0.25117 0.26548 Eigenvalues --- 0.26847 0.28388 0.29047 0.29365 0.30402 Eigenvalues --- 0.30490 0.31724 0.32915 0.33328 0.33741 Eigenvalues --- 0.33969 0.34367 0.34548 0.34822 0.35046 Eigenvalues --- 0.35169 0.35294 0.35507 0.35607 0.35711 Eigenvalues --- 0.35795 0.35819 0.35894 0.36119 0.36165 Eigenvalues --- 0.36831 0.37181 0.37863 0.38859 0.40161 Eigenvalues --- 0.40727 0.42011 0.42188 0.43312 0.43707 Eigenvalues --- 0.43989 0.44689 0.45550 0.46151 0.47334 Eigenvalues --- 0.48138 0.48665 0.48941 0.49370 0.49961 Eigenvalues --- 0.50690 0.51493 0.52343 0.54305 0.58392 Eigenvalues --- 0.58767 0.63677 1.25340 Eigenvalue 1 is 1.78D-08 Eigenvector: D65 D67 D63 D66 D68 1 0.36117 0.34143 0.33993 0.29398 0.27424 D64 D6 D7 D15 D5 1 0.27274 -0.20601 -0.19874 0.18838 -0.18586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 226 225 224 223 222 RFO step: Lambda=-3.99180737D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00596 -0.27996 -0.24046 0.00999 1.50447 Iteration 1 RMS(Cart)= 0.00064803 RMS(Int)= 0.00000008 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 3.27536 0.00000 0.00002 -0.00003 -0.00001 3.27536 R2 3.24657 0.00000 -0.00001 0.00001 0.00001 3.24658 R3 2.55984 0.00000 0.00000 -0.00001 0.00000 2.55984 R4 2.54147 0.00000 0.00001 0.00000 0.00001 2.54148 R5 2.65408 0.00000 0.00000 -0.00001 -0.00002 2.65406 R6 1.84111 0.00000 0.00001 0.00000 0.00001 1.84111 R7 2.55556 0.00001 0.00002 0.00000 0.00002 2.55559 R8 2.54012 0.00000 0.00000 -0.00001 -0.00001 2.54011 R9 2.73571 -0.00001 -0.00002 -0.00001 -0.00003 2.73568 R10 2.49455 -0.00001 -0.00001 0.00000 0.00000 2.49455 R11 2.56899 -0.00001 -0.00002 0.00001 -0.00001 2.56898 R12 2.49731 0.00000 0.00000 -0.00001 -0.00001 2.49730 R13 2.46223 0.00000 -0.00001 0.00000 0.00000 2.46223 R14 2.60714 0.00001 0.00002 0.00001 0.00003 2.60717 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 -0.00001 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00001 0.00000 0.00000 2.04180 R18 2.93579 0.00000 -0.00001 -0.00001 -0.00001 2.93578 R19 2.06050 0.00000 -0.00001 0.00000 -0.00001 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00001 2.06040 R21 2.95524 -0.00001 -0.00002 0.00001 -0.00001 2.95523 R22 2.88411 0.00001 0.00002 0.00001 0.00003 2.88414 R23 2.90171 0.00000 -0.00001 0.00001 0.00000 2.90171 R24 2.84681 0.00001 0.00003 0.00000 0.00003 2.84684 R25 2.06378 0.00000 0.00001 0.00000 0.00001 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 -0.00001 0.00000 -0.00001 2.06424 R28 2.06409 0.00000 0.00001 0.00000 0.00001 2.06410 R29 2.58137 -0.00001 -0.00001 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 -0.00001 0.00000 -0.00001 2.04049 R31 2.78674 0.00000 -0.00001 0.00002 0.00001 2.78675 R32 2.71257 0.00000 0.00001 0.00002 0.00003 2.71260 R33 2.64608 0.00000 0.00001 0.00002 0.00003 2.64610 R34 2.64536 0.00000 -0.00001 0.00001 0.00000 2.64537 R35 2.61842 0.00000 -0.00001 0.00000 -0.00001 2.61840 R36 2.04921 0.00000 0.00000 -0.00001 0.00000 2.04921 R37 2.64501 0.00001 0.00002 0.00001 0.00003 2.64504 R38 2.04819 0.00000 0.00001 0.00000 0.00000 2.04820 R39 2.64402 -0.00001 -0.00002 0.00001 -0.00001 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R42 2.04764 0.00000 0.00001 -0.00001 0.00000 2.04764 R43 2.63380 0.00001 0.00001 -0.00001 0.00000 2.63380 R44 2.63593 0.00001 0.00001 0.00001 0.00002 2.63595 R45 2.61784 0.00000 0.00001 0.00000 0.00001 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61719 -0.00001 -0.00001 0.00000 -0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61595 0.00001 0.00001 0.00000 0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00001 0.00000 1.56334 A2 1.86065 -0.00001 -0.00003 0.00003 0.00000 1.86065 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11298 0.00000 0.00003 -0.00004 -0.00001 2.11297 A5 2.25555 -0.00001 -0.00004 0.00004 0.00000 2.25555 A6 1.78840 -0.00001 -0.00002 0.00000 -0.00002 1.78838 A7 1.78571 0.00001 0.00001 0.00000 0.00001 1.78572 A8 1.95767 0.00000 -0.00001 0.00002 0.00001 1.95768 A9 2.00892 0.00000 0.00001 -0.00001 0.00000 2.00892 A10 2.12279 0.00000 -0.00003 0.00000 -0.00003 2.12277 A11 2.15145 0.00000 0.00002 0.00001 0.00002 2.15147 A12 1.92895 -0.00001 -0.00002 0.00000 -0.00001 1.92894 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14436 A14 2.20983 0.00001 0.00003 0.00000 0.00003 2.20985 A15 1.95451 -0.00001 -0.00002 0.00001 -0.00001 1.95450 A16 1.90063 0.00000 0.00000 0.00003 0.00003 1.90066 A17 1.86031 0.00000 -0.00001 -0.00003 -0.00004 1.86027 A18 1.93133 0.00000 0.00000 0.00001 0.00001 1.93135 A19 1.91783 0.00001 0.00005 -0.00001 0.00004 1.91787 A20 1.89710 0.00000 -0.00002 -0.00001 -0.00003 1.89707 A21 1.91357 0.00000 -0.00004 0.00001 -0.00003 1.91354 A22 1.92943 0.00000 0.00002 0.00000 0.00002 1.92945 A23 1.86962 0.00000 0.00002 0.00000 0.00002 1.86964 A24 1.91502 0.00000 -0.00001 -0.00004 -0.00005 1.91497 A25 1.90806 0.00000 0.00003 0.00002 0.00005 1.90811 A26 1.92755 0.00000 -0.00002 0.00001 0.00000 1.92755 A27 1.94414 0.00000 -0.00001 -0.00001 -0.00002 1.94411 A28 1.92664 0.00000 -0.00001 -0.00002 -0.00003 1.92660 A29 1.88488 0.00000 0.00001 0.00000 0.00001 1.88489 A30 1.91485 0.00000 -0.00001 0.00000 -0.00001 1.91483 A31 1.90221 0.00000 0.00001 0.00000 0.00001 1.90223 A32 1.88994 0.00000 0.00002 0.00004 0.00005 1.88999 A33 1.92289 -0.00001 -0.00003 0.00000 -0.00004 1.92286 A34 1.92531 0.00000 0.00000 0.00000 -0.00001 1.92530 A35 1.92875 0.00000 0.00001 -0.00001 0.00000 1.92875 A36 1.89866 0.00000 0.00001 0.00000 0.00001 1.89867 A37 1.89668 0.00000 0.00000 0.00001 0.00001 1.89669 A38 1.89081 0.00000 0.00001 0.00001 0.00003 1.89084 A39 1.98477 0.00000 0.00000 -0.00001 -0.00001 1.98477 A40 2.14639 0.00000 0.00001 0.00007 0.00007 2.14646 A41 2.15193 0.00000 -0.00001 -0.00006 -0.00007 2.15186 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10971 0.00000 0.00002 -0.00002 0.00000 2.10971 A44 2.24731 0.00000 -0.00003 0.00002 -0.00001 2.24730 A45 1.99295 0.00000 0.00000 -0.00002 -0.00002 1.99293 A46 2.08176 0.00000 -0.00001 -0.00002 -0.00003 2.08173 A47 2.20843 0.00000 0.00001 0.00003 0.00004 2.20847 A48 2.11336 0.00000 0.00001 0.00004 0.00004 2.11340 A49 2.09044 0.00000 -0.00001 -0.00002 -0.00003 2.09040 A50 2.07939 0.00000 0.00000 -0.00001 -0.00001 2.07938 A51 2.10631 0.00000 -0.00001 0.00001 0.00000 2.10631 A52 2.10028 0.00000 0.00001 0.00001 0.00001 2.10029 A53 2.07645 0.00000 0.00000 -0.00002 -0.00001 2.07643 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00001 0.00000 2.09922 A56 2.09599 0.00000 0.00000 -0.00001 0.00000 2.09599 A57 2.09188 -0.00001 -0.00003 0.00002 -0.00002 2.09187 A58 2.09282 0.00000 0.00003 -0.00001 0.00002 2.09284 A59 2.09847 0.00000 0.00001 -0.00001 0.00000 2.09847 A60 2.08788 0.00000 -0.00001 0.00000 0.00000 2.08788 A61 2.09571 0.00000 0.00001 0.00000 0.00001 2.09572 A62 2.09959 0.00000 0.00000 0.00000 -0.00001 2.09958 A63 2.10633 0.00000 0.00000 0.00001 0.00001 2.10634 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09158 0.00000 0.00000 -0.00001 -0.00001 2.09157 A66 2.09923 0.00001 0.00001 -0.00001 0.00001 2.09923 A67 2.13976 0.00000 -0.00001 0.00000 0.00000 2.13976 A68 2.04378 0.00000 -0.00001 0.00001 0.00000 2.04378 A69 2.09303 0.00000 0.00000 0.00000 0.00001 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 -0.00001 0.00000 0.00000 2.10130 A72 2.06891 0.00000 -0.00001 0.00000 -0.00001 2.06890 A73 2.07603 0.00000 0.00001 0.00000 0.00001 2.07604 A74 2.13824 0.00000 0.00001 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00001 0.00000 0.00001 2.08164 A79 2.11827 0.00000 0.00001 -0.00001 0.00000 2.11827 A80 2.08328 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08377 0.00000 0.00000 -0.00001 -0.00001 2.08376 A82 2.05168 0.00000 0.00001 0.00002 0.00003 2.05171 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14767 A84 3.14151 0.00000 -0.00001 0.00009 0.00007 3.14158 A85 3.14193 0.00000 -0.00004 0.00002 -0.00002 3.14191 D1 0.00029 0.00000 -0.00003 -0.00001 -0.00005 0.00024 D2 3.12762 0.00000 -0.00003 0.00010 0.00007 3.12769 D3 0.00804 0.00000 0.00003 -0.00001 0.00002 0.00806 D4 -3.11309 0.00000 -0.00001 0.00006 0.00005 -3.11305 D5 1.26437 0.00000 0.00011 0.00029 0.00040 1.26477 D6 -0.84911 0.00000 0.00014 0.00034 0.00047 -0.84863 D7 -2.95013 0.00000 0.00013 0.00032 0.00046 -2.94968 D8 0.00515 0.00000 -0.00009 0.00003 -0.00006 0.00509 D9 3.08676 0.00000 -0.00007 0.00007 0.00000 3.08676 D10 -0.00613 0.00000 0.00007 -0.00006 0.00001 -0.00612 D11 -3.14016 0.00000 0.00001 0.00004 0.00005 -3.14011 D12 -3.08138 0.00000 0.00005 -0.00010 -0.00005 -3.08143 D13 0.06778 0.00000 -0.00001 0.00000 -0.00001 0.06777 D14 -1.58248 0.00000 -0.00009 -0.00028 -0.00037 -1.58285 D15 2.55908 0.00000 -0.00007 -0.00033 -0.00040 2.55868 D16 0.51535 0.00000 -0.00004 -0.00031 -0.00036 0.51500 D17 1.48614 0.00000 -0.00006 -0.00024 -0.00030 1.48584 D18 -0.65549 0.00000 -0.00005 -0.00028 -0.00033 -0.65582 D19 -2.69922 0.00000 -0.00002 -0.00027 -0.00029 -2.69950 D20 -0.00270 0.00001 0.00009 0.00001 0.00009 -0.00261 D21 3.13195 0.00000 0.00005 -0.00002 0.00003 3.13199 D22 -0.00080 0.00000 -0.00005 -0.00004 -0.00008 -0.00089 D23 -3.13533 0.00000 -0.00001 -0.00001 -0.00003 -3.13535 D24 0.00412 0.00000 -0.00001 0.00005 0.00004 0.00416 D25 3.13779 0.00000 0.00004 -0.00005 0.00000 3.13779 D26 -0.00855 0.00000 0.00002 0.00004 0.00006 -0.00849 D27 -3.13583 0.00000 0.00002 -0.00008 -0.00006 -3.13589 D28 0.01516 0.00000 0.00000 -0.00005 -0.00005 0.01511 D29 -3.13633 0.00000 0.00005 -0.00015 -0.00010 -3.13643 D30 0.95274 0.00000 -0.00003 -0.00008 -0.00011 0.95262 D31 3.07488 0.00000 -0.00004 -0.00011 -0.00014 3.07474 D32 -1.09199 0.00000 -0.00005 -0.00010 -0.00015 -1.09213 D33 3.07683 0.00000 -0.00005 -0.00002 -0.00007 3.07676 D34 -1.08421 0.00000 -0.00006 -0.00005 -0.00010 -1.08431 D35 1.03211 0.00000 -0.00007 -0.00004 -0.00011 1.03200 D36 -1.11122 0.00000 -0.00004 -0.00004 -0.00008 -1.11129 D37 1.01093 0.00000 -0.00004 -0.00007 -0.00011 1.01082 D38 3.12724 0.00000 -0.00005 -0.00006 -0.00011 3.12713 D39 -1.04237 0.00000 0.00006 -0.00007 -0.00001 -1.04237 D40 1.08945 0.00000 0.00003 -0.00009 -0.00006 1.08939 D41 -3.13062 0.00000 0.00004 -0.00006 -0.00001 -3.13064 D42 3.12821 0.00000 0.00010 -0.00005 0.00005 3.12826 D43 -1.02316 0.00000 0.00007 -0.00007 0.00000 -1.02316 D44 1.03995 0.00000 0.00009 -0.00004 0.00005 1.04000 D45 1.02366 0.00000 0.00009 -0.00006 0.00003 1.02368 D46 -3.12771 0.00000 0.00005 -0.00008 -0.00003 -3.12774 D47 -1.06460 0.00000 0.00007 -0.00005 0.00002 -1.06458 D48 -0.02888 0.00000 0.00010 0.00001 0.00011 -0.02878 D49 -3.13853 0.00000 0.00004 0.00003 0.00007 -3.13846 D50 2.04337 0.00000 0.00008 0.00003 0.00011 2.04348 D51 -1.06627 0.00000 0.00002 0.00005 0.00008 -1.06620 D52 -2.13110 0.00000 0.00007 0.00001 0.00008 -2.13103 D53 1.04243 0.00000 0.00001 0.00003 0.00004 1.04248 D54 1.00700 0.00000 0.00004 -0.00008 -0.00004 1.00696 D55 3.10348 0.00000 0.00003 -0.00008 -0.00005 3.10342 D56 -1.08923 0.00000 0.00005 -0.00008 -0.00002 -1.08926 D57 -1.13162 0.00000 0.00007 -0.00004 0.00003 -1.13159 D58 0.96486 0.00000 0.00006 -0.00004 0.00001 0.96488 D59 3.05534 0.00000 0.00008 -0.00004 0.00004 3.05538 D60 3.08495 0.00000 0.00005 -0.00009 -0.00003 3.08491 D61 -1.10176 0.00000 0.00004 -0.00009 -0.00005 -1.10181 D62 0.98872 0.00000 0.00007 -0.00009 -0.00002 0.98870 D63 2.36984 0.00000 -0.00011 -0.00057 -0.00068 2.36916 D64 -0.78737 0.00000 -0.00011 -0.00045 -0.00055 -0.78792 D65 -1.76438 0.00000 -0.00013 -0.00060 -0.00074 -1.76512 D66 1.36160 0.00000 -0.00013 -0.00048 -0.00061 1.36098 D67 0.30983 0.00000 -0.00012 -0.00058 -0.00070 0.30913 D68 -2.84738 0.00000 -0.00012 -0.00045 -0.00057 -2.84796 D69 -0.01464 0.00000 -0.00003 0.00004 0.00001 -0.01463 D70 3.13770 0.00000 -0.00008 0.00015 0.00007 3.13777 D71 3.10444 0.00000 0.00003 -0.00004 -0.00002 3.10442 D72 -0.02641 0.00000 -0.00003 0.00007 0.00004 -0.02637 D73 2.83198 0.00000 -0.00009 0.00022 0.00013 2.83211 D74 -0.30742 0.00000 -0.00004 0.00015 0.00011 -0.30731 D75 -0.32085 0.00000 -0.00003 0.00010 0.00007 -0.32078 D76 2.82293 0.00000 0.00001 0.00003 0.00005 2.82298 D77 3.13254 0.00000 0.00008 -0.00010 -0.00002 3.13252 D78 -0.02758 0.00000 0.00006 -0.00007 -0.00001 -0.02759 D79 -0.01123 0.00000 0.00003 -0.00003 0.00000 -0.01123 D80 3.11183 0.00000 0.00001 0.00000 0.00001 3.11184 D81 -3.13617 0.00000 -0.00009 0.00009 0.00001 -3.13617 D82 -0.00114 0.00000 -0.00002 0.00007 0.00005 -0.00109 D83 0.00757 0.00000 -0.00004 0.00003 -0.00001 0.00755 D84 -3.14059 0.00000 0.00002 0.00001 0.00003 -3.14056 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13918 0.00000 0.00002 0.00002 0.00005 3.13922 D87 -3.11602 0.00000 0.00001 -0.00003 -0.00002 -3.11604 D88 0.01586 0.00000 0.00004 0.00000 0.00004 0.01590 D89 3.13791 0.00000 0.00005 0.00007 0.00011 3.13802 D90 0.00039 0.00000 -0.00001 0.00003 0.00003 0.00042 D91 0.00601 0.00000 0.00001 0.00005 0.00006 0.00607 D92 -3.13151 0.00000 -0.00004 0.00001 -0.00003 -3.13154 D93 -3.14152 0.00000 -0.00005 -0.00007 -0.00012 3.14155 D94 0.00325 0.00000 -0.00007 -0.00006 -0.00012 0.00313 D95 -0.00400 0.00000 0.00000 -0.00003 -0.00004 -0.00404 D96 3.14077 0.00000 -0.00002 -0.00002 -0.00004 3.14073 D97 -0.00004 0.00000 0.00003 0.00000 0.00003 -0.00001 D98 -3.13505 0.00000 -0.00004 0.00002 -0.00001 -3.13506 D99 3.13837 0.00000 0.00004 -0.00001 0.00003 3.13840 D100 0.00336 0.00000 -0.00002 0.00001 -0.00001 0.00335 D101 -3.10961 0.00000 -0.00004 -0.00001 -0.00005 -3.10966 D102 0.02720 0.00000 0.00001 0.00002 0.00003 0.02723 D103 0.00175 0.00000 0.00001 -0.00003 -0.00001 0.00173 D104 3.13856 0.00000 0.00006 0.00000 0.00006 3.13863 D105 -0.02211 0.00000 -0.00003 -0.00003 -0.00006 -0.02217 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13272 0.00000 -0.00009 -0.00001 -0.00009 -3.13281 D108 -0.00188 0.00000 -0.00006 0.00002 -0.00003 -0.00191 D109 3.13916 0.00000 0.00001 0.00003 0.00004 3.13920 D110 -0.00046 0.00000 0.00002 0.00001 0.00002 -0.00043 D111 0.00238 0.00000 -0.00004 0.00001 -0.00004 0.00234 D112 -3.13724 0.00000 -0.00003 -0.00002 -0.00006 -3.13729 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14043 D114 0.00060 0.00000 0.00002 0.00000 0.00003 0.00063 D115 -0.00082 0.00000 -0.00001 0.00002 0.00002 -0.00080 D116 3.14021 0.00000 0.00002 0.00003 0.00005 3.14025 D117 0.00072 0.00000 -0.00003 -0.00003 -0.00006 0.00066 D118 3.14115 0.00000 0.00001 0.00001 0.00002 3.14117 D119 -3.14030 0.00000 -0.00006 -0.00004 -0.00009 -3.14039 D120 0.00013 0.00000 -0.00002 0.00001 -0.00001 0.00012 D121 3.13167 0.00000 0.00010 0.00003 0.00013 3.13180 D122 0.00064 0.00000 0.00007 0.00001 0.00007 0.00072 D123 -0.00878 0.00000 0.00006 -0.00001 0.00005 -0.00873 D124 -3.13981 0.00000 0.00003 -0.00004 -0.00001 -3.13982 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002937 0.000006 NO RMS Displacement 0.000648 0.000004 NO Predicted change in Energy=-7.111080D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992707 7.928684 6.677698 2 9 0 -2.006981 10.812203 2.835209 3 9 0 2.412485 9.468984 0.000232 4 8 0 1.072982 8.393839 4.471625 5 7 0 1.116904 11.170205 5.084391 6 7 0 2.151211 10.907413 5.915067 7 7 0 2.699281 12.551433 4.462447 8 7 0 -0.511438 7.358302 6.486309 9 7 0 3.789677 4.280094 11.977637 10 6 0 3.070962 11.760215 5.503562 11 6 0 1.463832 12.145633 4.227091 12 6 0 -0.105176 10.396555 5.145193 13 6 0 -0.064518 9.169275 4.193540 14 6 0 -1.365185 8.319623 4.372292 15 6 0 -1.373572 7.104284 3.433833 16 6 0 -1.499397 7.859667 5.800547 17 6 0 -2.209064 7.236562 8.040946 18 6 0 -0.890880 7.007491 7.765525 19 6 0 2.997736 4.742892 11.267765 20 6 0 0.109718 6.428993 8.681409 21 6 0 -0.108079 6.398504 10.064289 22 6 0 0.833086 5.843234 10.916211 23 6 0 2.017453 5.315325 10.389201 24 6 0 2.250960 5.348060 9.010061 25 6 0 1.300326 5.902156 8.167090 26 6 0 0.062566 9.652366 2.751379 27 6 0 1.188201 9.325359 1.997365 28 6 0 1.313606 9.799326 0.701717 29 6 0 0.353312 10.599727 0.105671 30 6 0 -0.775329 10.932140 0.846535 31 6 0 -0.899128 10.457565 2.141048 32 1 0 4.041890 11.817803 5.974936 33 1 0 0.794511 12.524766 3.468346 34 1 0 0.904447 7.946754 5.320696 35 1 0 -2.219810 8.957118 4.135810 36 1 0 -2.757519 7.023232 8.946268 37 1 0 -1.010989 6.825967 10.486120 38 1 0 0.658710 5.825095 11.985798 39 1 0 3.169428 4.939215 8.604750 40 1 0 1.474935 5.923801 7.097906 41 1 0 1.961481 8.705448 2.430582 42 1 0 0.485898 10.953041 -0.909627 43 1 0 -1.558646 11.555270 0.431991 44 1 0 -0.946530 11.045461 4.900363 45 1 0 -0.210706 10.062021 6.177538 46 1 0 -0.494319 6.482505 3.615056 47 1 0 -2.270102 6.502836 3.600321 48 1 0 -1.364888 7.426565 2.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904188 0.000000 3 F 8.727954 5.419687 0.000000 4 O 4.648973 4.244115 4.789944 0.000000 5 N 5.471288 3.865959 5.515555 2.843522 0.000000 6 N 5.992856 5.175437 6.092833 3.092598 1.352358 7 N 7.660018 5.274630 5.430940 4.464361 2.190553 8 N 2.553167 5.243721 7.421152 2.764357 4.375782 9 N 9.348919 12.643325 13.125528 8.980175 10.106146 10 C 7.268240 5.814150 5.997497 4.048371 2.083785 11 C 6.606729 3.970127 5.092222 3.780015 1.344166 12 C 4.095948 3.020869 5.802553 2.419219 1.447657 13 C 4.035393 2.883997 4.879467 1.404471 2.488592 14 C 2.848958 2.997913 5.891241 2.441317 3.846253 15 C 3.718049 3.808966 5.631665 2.953911 5.045644 16 C 1.733243 4.215251 7.178884 2.944232 4.279903 17 C 1.718014 6.318682 9.539156 4.985094 5.939430 18 C 2.539614 6.326890 8.790390 4.077805 5.343020 19 C 8.191666 11.532204 12.232570 7.951202 9.114932 20 C 3.986097 7.607299 9.481936 4.744553 6.035897 21 C 4.704415 8.680217 10.819720 6.054268 7.004934 22 C 6.078715 9.902486 11.610304 6.935115 7.903626 23 C 6.760665 10.172243 11.195517 6.736986 7.951831 24 C 6.292501 9.279856 9.908841 5.591226 7.112970 25 C 4.975463 7.967170 8.980909 4.462805 6.106473 26 C 5.265145 2.373873 3.622783 2.358829 2.976308 27 C 6.429324 3.622413 2.346921 2.646312 3.596980 28 C 7.599736 4.074802 1.344894 4.030570 4.596284 29 C 7.843586 3.614762 2.351572 4.944231 5.069138 30 C 6.923870 2.342259 3.608214 4.795883 4.647218 31 C 5.599956 1.354609 4.065362 3.685074 3.638064 32 H 8.068747 6.888974 6.623368 4.774714 3.125380 33 H 6.765126 3.343964 4.897291 4.260126 2.133160 34 H 4.126693 4.781721 5.735739 0.974274 3.239075 35 H 2.848902 2.275565 6.230824 3.357459 4.114756 36 H 2.453888 7.229430 10.618013 6.047622 6.864593 37 H 4.432524 8.684384 11.342820 6.555556 7.251139 38 H 6.777452 10.756878 12.649405 7.951910 8.741256 39 H 7.114939 9.724958 9.753435 5.780332 7.445201 40 H 4.914870 7.361440 7.989011 3.627672 5.630913 41 H 6.571555 4.511190 2.587082 2.247752 3.719011 42 H 8.877777 4.500897 2.596537 5.987658 6.031051 43 H 7.363254 2.555114 4.506538 5.765306 5.380675 44 H 4.130383 2.333200 6.146506 3.360557 2.075377 45 H 3.541302 3.867886 6.737354 2.709396 2.045872 46 H 4.208700 4.652160 5.516839 2.615977 5.170059 47 H 3.467773 4.384664 6.609485 3.938435 5.954713 48 H 4.613500 3.474600 4.914475 3.348293 5.237622 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473501 6.432211 0.000000 9 N 9.130208 11.228628 7.624280 0.000000 10 C 1.320057 1.359446 5.759880 9.918791 0.000000 11 C 2.203393 1.321515 5.650158 11.284823 2.088252 12 C 2.438230 3.602030 3.345836 9.963095 3.475033 13 C 3.300642 4.376058 2.955698 9.967501 4.273215 14 C 4.630535 5.868238 2.474285 10.036517 5.726853 15 C 5.748427 6.878780 3.182044 10.374573 6.761314 16 C 4.756975 6.436775 1.302957 8.885048 6.015867 17 C 6.083298 8.071267 2.305136 7.760356 7.401381 18 C 5.280901 7.384773 1.379652 6.862084 6.587949 19 C 8.207880 10.362178 6.482052 1.159858 9.081532 20 C 5.645936 7.873357 2.463314 5.387484 6.876745 21 C 6.530751 8.781825 3.726373 4.831259 7.723632 22 C 7.238426 9.493876 4.871058 3.508769 8.325595 23 C 7.162906 9.378302 5.079529 2.595305 8.155732 24 C 6.363596 8.530555 4.247498 3.509232 7.354161 25 C 5.554117 7.739143 2.868427 4.832000 6.674309 26 C 3.993308 4.276051 4.420623 11.308249 4.589988 27 C 4.333437 4.332153 5.187360 11.481647 4.665483 28 C 5.395226 4.861819 6.538416 12.796063 5.476414 29 C 6.089022 5.319231 7.208825 13.881280 6.153827 30 C 5.852799 5.269710 6.681991 13.747379 6.096520 31 C 4.873413 4.766731 5.351358 12.526154 5.363303 32 H 2.099300 2.151380 6.393860 9.639143 1.080838 33 H 3.231549 2.148742 6.124210 12.221034 3.147836 34 H 3.266986 5.016083 1.926048 8.129195 4.389728 35 H 5.106392 6.101086 3.316564 10.930816 6.141691 36 H 6.954903 8.968965 3.347918 7.718794 8.262108 37 H 6.895813 9.101192 4.065886 5.634934 8.113878 38 H 8.056755 10.296036 5.827894 3.491425 9.113945 39 H 6.624995 8.679031 4.887591 3.492208 7.493538 40 H 5.166513 7.236724 2.525376 5.645492 6.257233 41 H 4.126292 4.411851 4.937515 10.680465 4.472780 42 H 7.025083 6.026035 8.283519 14.883707 6.961543 43 H 6.651833 5.947004 7.440829 14.657240 6.869942 44 H 3.262619 3.968836 4.037285 10.876105 4.124920 45 H 2.522347 4.196038 2.737860 9.114543 3.755989 46 H 5.645236 6.910068 3.001900 9.650700 6.643185 47 H 6.656303 7.875503 3.486208 10.575487 7.732356 48 H 6.074850 6.861185 4.184611 11.330859 6.939034 11 12 13 14 15 11 C 0.000000 12 C 2.522691 0.000000 13 C 3.345995 1.553548 0.000000 14 C 4.760542 2.549244 1.563840 0.000000 15 C 5.839119 3.921305 2.560267 1.535521 0.000000 16 C 5.442976 2.968020 2.521195 1.506481 2.487523 17 C 7.220431 4.774650 4.810092 3.917164 4.684125 18 C 6.668260 4.355368 4.256203 3.668881 4.359578 19 C 10.330756 8.892573 8.889034 8.909300 9.276583 20 C 7.372554 5.319074 5.261224 4.931360 5.494835 21 C 8.341060 6.338921 6.491900 6.137576 6.786939 22 C 9.212079 7.410649 7.553975 7.334015 7.902250 23 C 9.215812 7.604214 7.587736 7.528030 7.942075 24 C 8.348855 6.780552 6.569779 6.589051 6.878653 25 C 7.384533 5.595258 5.322214 5.229683 5.567635 26 C 3.218331 2.512429 1.526223 2.538116 3.003491 27 C 3.605772 3.567787 2.533151 3.629265 3.682295 28 C 4.237450 4.702564 3.806444 4.778971 4.684937 29 C 4.539733 5.064412 4.351028 5.133825 5.126101 30 C 4.232559 4.383425 3.849076 4.427656 4.658808 31 C 3.575574 3.107889 2.563004 3.125133 3.625036 32 H 3.131904 4.461679 5.201025 6.636429 7.615885 33 H 1.080475 2.854914 3.538807 4.812965 5.838100 34 H 4.374867 2.655497 1.924560 2.487917 3.075611 35 H 4.872799 2.750002 2.166478 1.092112 2.154503 36 H 8.144288 5.732574 5.869087 4.953835 5.684084 37 H 8.578988 6.488074 6.781111 6.303599 7.067084 38 H 10.039669 8.262908 8.510340 8.263431 8.882713 39 H 8.602640 7.243902 6.914520 7.064246 7.215591 40 H 6.852218 5.129850 4.619346 4.608168 4.788837 41 H 3.912796 3.807891 2.725405 3.871151 3.833122 42 H 5.363255 6.109001 5.433883 6.185472 6.093948 43 H 4.887400 5.066505 4.698365 5.102235 5.371832 44 H 2.733773 1.090366 2.190347 2.807904 4.226814 45 H 3.309042 1.090315 2.180508 2.761827 4.198617 46 H 6.023284 4.220490 2.781745 2.169520 1.092033 47 H 6.795311 4.715356 3.510898 2.171527 1.092348 48 H 5.800461 4.242356 2.824882 2.173973 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226575 1.365993 0.000000 19 C 7.734918 6.613737 5.702230 0.000000 20 C 3.596588 2.537540 1.474686 4.227626 0.000000 21 C 4.717018 3.034863 2.503589 3.719609 1.400258 22 C 5.972980 4.411710 3.775496 2.453580 2.420891 23 C 6.316459 5.202778 4.266790 1.435447 2.792179 24 C 5.538441 4.939376 3.764803 2.453799 2.421022 25 C 4.155817 3.756643 2.486846 3.720118 1.399867 26 C 3.866642 6.243070 5.748573 10.258995 6.749638 27 C 4.882175 7.240811 6.554904 10.498273 7.364001 28 C 6.137860 8.534708 7.908950 11.834069 8.745512 29 C 6.585747 8.991397 8.551347 12.879745 9.539268 30 C 5.874232 8.214160 7.955416 12.694283 9.080027 31 C 4.527840 6.848327 6.598320 11.451638 7.747483 32 H 6.811983 8.020636 7.118816 8.897115 7.199045 33 H 5.697747 7.608892 7.193512 11.235777 8.050057 34 H 2.452816 4.195007 3.175312 7.072073 3.772213 35 H 2.120082 4.267378 4.329196 9.790162 5.699175 36 H 3.489707 1.079779 2.208787 6.611525 2.940122 37 H 4.823036 2.753698 2.729288 4.584762 2.161146 38 H 6.859609 5.077226 4.648655 2.675403 3.403685 39 H 6.179848 5.875700 4.633375 2.675756 3.403989 40 H 3.778540 4.022998 2.686481 4.593603 2.150934 41 H 4.904048 7.143337 6.283363 9.740199 6.905369 42 H 7.650934 10.059214 9.629182 13.898350 10.611149 43 H 6.517851 8.773281 8.654994 13.586136 9.854697 44 H 3.356379 5.095583 4.951511 9.788944 6.060013 45 H 2.579382 3.930514 3.509202 8.031042 4.423905 46 H 2.771846 4.805981 4.202293 8.589800 5.102515 47 H 2.697401 4.501247 4.416543 9.467693 5.611279 48 H 3.440348 5.716592 5.412412 10.249165 6.538246 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407640 1.399697 0.000000 24 C 2.789246 2.426720 1.399151 0.000000 25 C 2.414400 2.789167 2.407575 1.386120 0.000000 26 C 8.005960 9.042548 8.998212 7.904886 6.702690 27 C 8.678830 9.581081 9.337609 8.131806 7.056656 28 C 10.062034 10.964372 10.698084 9.472116 8.421395 29 C 10.818374 11.820413 11.680978 10.510435 9.378192 30 C 10.293982 11.396593 11.419751 10.343284 9.121382 31 C 8.937533 10.064597 10.147961 9.122141 7.867817 32 H 7.957001 8.390953 8.115805 7.367292 6.878706 33 H 9.047222 10.005751 10.068260 9.183516 8.135908 34 H 5.091558 5.978267 5.818328 4.709323 3.526905 35 H 6.793584 8.061656 8.385819 7.534681 6.162416 36 H 2.942751 4.262102 5.272510 5.281584 4.281359 37 H 1.084395 2.133390 3.385689 3.873405 3.401985 38 H 2.146849 1.083860 2.157585 3.408494 3.873002 39 H 3.873220 3.408606 2.157028 1.083982 2.147637 40 H 3.395689 3.872714 3.390751 2.142436 1.083564 41 H 8.238844 9.026154 8.650762 7.392253 6.418964 42 H 11.896363 12.887246 12.719788 11.529591 10.419286 43 H 11.021685 12.176477 12.282972 11.252815 9.998158 44 H 6.997382 8.149886 8.470360 7.718416 6.494110 45 H 5.342165 6.429828 6.725616 6.025315 4.852423 46 H 6.461335 7.448324 7.318494 6.158702 4.927329 47 H 6.816752 7.974152 8.116785 7.144144 5.827877 48 H 7.843966 8.945978 8.937631 7.824118 6.542125 26 27 28 29 30 26 C 0.000000 27 C 1.393745 0.000000 28 C 2.405787 1.385307 0.000000 29 C 2.825207 2.428901 1.384947 0.000000 30 C 2.443014 2.785966 2.380733 1.390398 0.000000 31 C 1.394886 2.378966 2.720505 2.394070 1.384308 32 H 5.560168 5.493350 6.270935 7.038295 7.091579 33 H 3.049668 3.543301 3.918128 3.899746 3.445976 34 H 3.196758 3.609099 4.993436 5.876946 5.634917 35 H 2.758488 4.040184 4.998733 5.055802 4.099581 36 H 7.296703 8.315994 9.604862 10.031188 9.209469 37 H 8.304654 9.118243 10.487094 11.129075 10.480353 38 H 10.013885 10.597217 11.981397 12.807333 12.337810 39 H 8.131933 8.174415 9.461643 10.592745 10.567221 40 H 5.898244 6.137453 7.480438 8.486087 8.320263 41 H 2.146030 1.081633 2.145993 3.402898 3.867492 42 H 3.908187 3.404876 2.147694 1.083162 2.162229 43 H 3.410122 3.868858 3.377266 2.162204 1.083385 44 H 2.752657 3.992897 4.928458 4.987718 4.059023 45 H 3.461367 4.469168 5.690093 6.121668 5.430976 46 H 3.332277 3.678262 4.770475 5.475926 5.248135 47 H 4.010184 4.742991 5.666720 5.989941 5.425534 48 H 2.668754 3.205935 3.956687 4.270870 3.875513 31 32 33 34 35 31 C 0.000000 32 H 6.400204 0.000000 33 H 2.983866 4.162723 0.000000 34 H 4.434774 5.025594 4.939785 0.000000 35 H 2.823936 7.125644 4.718024 3.490813 0.000000 36 H 7.845973 8.834517 8.537648 5.235233 5.212443 37 H 9.101717 8.414321 9.218747 5.621981 6.806578 38 H 10.991167 9.137227 10.837482 6.998958 8.928481 39 H 9.422568 7.415665 9.463797 4.996043 8.072104 40 H 7.124720 6.526069 7.563691 2.752503 5.623715 41 H 3.367022 5.155319 4.126254 3.169495 4.522647 42 H 3.386799 7.796801 4.661782 6.930358 6.063084 43 H 2.135601 7.884109 3.961910 6.556496 4.572286 44 H 2.821646 5.160965 2.696338 3.633839 2.562608 45 H 4.113835 4.605257 3.796748 2.540098 3.070174 46 H 4.258834 7.389968 6.179929 2.647599 3.061407 47 H 4.432711 8.586555 6.758174 3.888747 2.512524 48 H 3.076683 7.833671 5.640657 3.742748 2.473977 36 37 38 39 40 36 H 0.000000 37 H 2.336756 0.000000 38 H 4.727038 2.457371 0.000000 39 H 6.291936 4.957345 4.303484 0.000000 40 H 4.747511 4.298106 4.956557 2.472103 0.000000 41 H 8.219062 8.789751 10.064582 7.332394 5.455108 42 H 11.095126 12.212144 13.878677 11.571119 9.507472 43 H 9.719546 11.124376 13.085947 11.529130 9.238532 44 H 5.985596 7.000641 8.946084 8.243170 6.076520 45 H 4.835945 5.447603 7.241775 6.599985 4.562163 46 H 5.816896 6.899017 8.475316 6.379799 4.039846 47 H 5.393286 7.007425 8.908058 7.554979 5.156907 48 H 6.714451 8.125857 9.936536 8.085005 5.699578 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950469 2.518487 0.000000 44 H 4.475714 5.984678 4.538825 0.000000 45 H 4.538543 7.176844 6.087532 1.771940 0.000000 46 H 3.517870 6.435780 6.082568 4.762045 4.411314 47 H 4.911831 6.909377 6.005961 4.906872 4.852933 48 H 3.563973 5.172082 4.573664 4.424053 4.756211 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774643 1.771166 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319002 0.0729689 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 3126.4670710162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4246149557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000886 0.000286 -0.000247 Rot= 1.000000 -0.000009 -0.000010 0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2407 74. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738101 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004446 0.000002240 0.000002897 2 9 -0.000001730 0.000003708 0.000000981 3 9 -0.000002217 0.000000590 0.000000352 4 8 0.000004440 0.000001595 -0.000001769 5 7 0.000004456 -0.000006189 0.000005931 6 7 0.000005569 0.000000977 -0.000002569 7 7 0.000013116 -0.000006199 0.000000632 8 7 0.000000019 -0.000001549 0.000003342 9 7 0.000001600 -0.000003637 0.000003233 10 6 -0.000002648 0.000000965 -0.000002609 11 6 -0.000005066 0.000007342 0.000001998 12 6 -0.000002558 -0.000002969 0.000000230 13 6 -0.000004183 -0.000000792 -0.000000859 14 6 -0.000002198 -0.000002542 -0.000003775 15 6 -0.000003993 0.000004850 0.000002951 16 6 0.000006639 0.000003472 0.000002915 17 6 -0.000000369 0.000000158 0.000000136 18 6 0.000002314 -0.000000217 -0.000002719 19 6 -0.000006645 0.000002040 -0.000013453 20 6 0.000000882 -0.000000893 0.000002793 21 6 -0.000001408 0.000001482 -0.000007290 22 6 0.000008989 -0.000004505 -0.000003470 23 6 -0.000001195 -0.000001487 0.000000267 24 6 -0.000001060 -0.000002130 0.000005171 25 6 -0.000002934 0.000000614 0.000002653 26 6 -0.000001713 0.000004817 0.000005734 27 6 -0.000000174 -0.000001108 -0.000002032 28 6 -0.000001741 -0.000001712 -0.000002728 29 6 -0.000001215 0.000002303 0.000001762 30 6 -0.000000675 0.000000284 -0.000002454 31 6 0.000003717 -0.000003746 0.000001673 32 1 0.000002125 -0.000002066 -0.000001900 33 1 0.000001330 -0.000000091 -0.000001988 34 1 0.000000059 -0.000000624 0.000002146 35 1 -0.000000543 0.000000310 0.000003474 36 1 0.000001001 0.000001302 0.000002482 37 1 -0.000001801 0.000000914 -0.000000260 38 1 -0.000000523 -0.000000859 0.000000172 39 1 -0.000001439 -0.000002651 -0.000001891 40 1 -0.000000481 -0.000001266 -0.000003762 41 1 0.000000116 -0.000000841 -0.000000502 42 1 -0.000001145 0.000001302 0.000001182 43 1 -0.000000325 0.000002840 0.000001165 44 1 0.000002051 0.000001577 -0.000000180 45 1 0.000001825 -0.000000233 0.000000558 46 1 -0.000002313 0.000000759 -0.000000217 47 1 -0.000001741 0.000001883 -0.000000156 48 1 -0.000001773 -0.000000019 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013453 RMS 0.000003177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009882 RMS 0.000002457 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 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 DE= 2.08D-09 DEPred=-7.11D-09 R=-2.92D-01 Trust test=-2.92D-01 RLast= 2.07D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00223 0.00347 0.00466 0.00565 Eigenvalues --- 0.00723 0.00777 0.00921 0.01266 0.01467 Eigenvalues --- 0.01487 0.01664 0.01702 0.01820 0.01872 Eigenvalues --- 0.01962 0.02000 0.02066 0.02102 0.02140 Eigenvalues --- 0.02166 0.02215 0.02303 0.02360 0.02418 Eigenvalues --- 0.02474 0.02543 0.02713 0.02784 0.02826 Eigenvalues --- 0.03018 0.03412 0.03678 0.04377 0.04780 Eigenvalues --- 0.04924 0.05027 0.05212 0.05435 0.05533 Eigenvalues --- 0.05579 0.05754 0.06044 0.06330 0.06906 Eigenvalues --- 0.07595 0.07865 0.08271 0.08525 0.10511 Eigenvalues --- 0.11591 0.12444 0.13200 0.13499 0.14026 Eigenvalues --- 0.14277 0.14330 0.14743 0.15084 0.15423 Eigenvalues --- 0.15495 0.15568 0.15776 0.15937 0.16231 Eigenvalues --- 0.16356 0.17177 0.17993 0.18893 0.19374 Eigenvalues --- 0.20499 0.20784 0.21122 0.21389 0.21629 Eigenvalues --- 0.22268 0.22494 0.22898 0.23178 0.23536 Eigenvalues --- 0.23693 0.24167 0.25120 0.25353 0.26535 Eigenvalues --- 0.26871 0.28620 0.29177 0.29359 0.30307 Eigenvalues --- 0.30686 0.31697 0.32851 0.33338 0.33783 Eigenvalues --- 0.34036 0.34372 0.34520 0.34871 0.35093 Eigenvalues --- 0.35187 0.35285 0.35502 0.35617 0.35700 Eigenvalues --- 0.35797 0.35837 0.35949 0.36115 0.36294 Eigenvalues --- 0.36863 0.37247 0.37869 0.39108 0.40106 Eigenvalues --- 0.40721 0.42094 0.42121 0.43390 0.43861 Eigenvalues --- 0.43956 0.44718 0.45658 0.46202 0.47222 Eigenvalues --- 0.48113 0.48889 0.49044 0.49443 0.49945 Eigenvalues --- 0.50886 0.51543 0.52283 0.54422 0.58378 Eigenvalues --- 0.58633 0.63921 1.25718 Eigenvalue 1 is 4.75D-06 Eigenvector: D65 D63 D67 D66 D64 1 -0.34865 -0.34428 -0.32648 -0.27879 -0.27443 D68 D55 D61 D54 D60 1 -0.25663 -0.13810 -0.13435 -0.13333 -0.12958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 227 226 225 224 223 RFO step: Lambda=-3.52237579D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.04477 0.01053 0.94702 -0.01051 0.00819 Iteration 1 RMS(Cart)= 0.00046784 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 3.27536 0.00000 0.00002 0.00002 0.00004 3.27539 R2 3.24658 0.00000 -0.00001 0.00000 -0.00001 3.24656 R3 2.55984 0.00000 0.00001 0.00000 0.00001 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65406 0.00000 0.00001 0.00002 0.00003 2.65410 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 -0.00001 -0.00001 2.55558 R8 2.54011 0.00001 0.00001 0.00000 0.00002 2.54012 R9 2.73568 0.00001 0.00002 0.00000 0.00002 2.73569 R10 2.49455 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56898 -0.00001 -0.00001 0.00000 -0.00002 2.56897 R12 2.49730 0.00001 0.00001 0.00001 0.00002 2.49732 R13 2.46223 0.00000 -0.00001 -0.00001 -0.00002 2.46221 R14 2.60717 0.00000 0.00000 -0.00001 -0.00002 2.60715 R15 2.19181 0.00000 0.00000 -0.00001 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00001 2.04181 R18 2.93578 0.00000 0.00001 -0.00001 0.00000 2.93578 R19 2.06049 0.00000 0.00000 0.00000 0.00001 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 -0.00001 0.00000 -0.00001 2.95522 R22 2.88414 0.00000 -0.00001 -0.00001 -0.00002 2.88413 R23 2.90171 0.00000 -0.00001 -0.00002 -0.00003 2.90169 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00001 0.00001 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00001 2.04049 R31 2.78675 -0.00001 -0.00002 0.00000 -0.00002 2.78673 R32 2.71260 -0.00001 -0.00003 -0.00001 -0.00004 2.71257 R33 2.64610 -0.00001 -0.00002 -0.00001 -0.00002 2.64608 R34 2.64537 0.00000 -0.00001 0.00000 -0.00001 2.64535 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00001 0.00000 0.00001 2.04921 R37 2.64504 -0.00001 -0.00001 0.00000 -0.00002 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 -0.00001 -0.00001 -0.00001 -0.00002 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04764 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63380 0.00000 0.00001 0.00000 0.00001 2.63381 R44 2.63595 0.00000 -0.00001 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 -0.00001 -0.00001 2.61716 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 -0.00001 -0.00002 -0.00002 1.56331 A2 1.86065 0.00000 -0.00004 0.00002 -0.00001 1.86064 A3 1.91280 0.00000 -0.00001 0.00001 0.00000 1.91280 A4 2.11297 0.00001 0.00003 0.00002 0.00005 2.11301 A5 2.25555 0.00000 -0.00003 -0.00002 -0.00005 2.25550 A6 1.78838 0.00000 0.00000 -0.00001 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 -0.00001 1.78571 A8 1.95768 0.00000 -0.00002 -0.00001 -0.00003 1.95765 A9 2.00892 0.00000 0.00001 0.00001 0.00001 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 -0.00001 0.00000 -0.00001 2.15146 A12 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92893 A13 2.14436 0.00000 0.00001 0.00001 0.00002 2.14438 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95450 0.00000 -0.00001 0.00002 0.00000 1.95450 A16 1.90066 0.00000 -0.00003 -0.00002 -0.00004 1.90062 A17 1.86027 0.00000 0.00002 0.00001 0.00003 1.86030 A18 1.93135 0.00000 0.00000 -0.00001 -0.00001 1.93134 A19 1.91787 0.00000 0.00001 0.00000 0.00000 1.91787 A20 1.89707 0.00000 0.00002 0.00000 0.00002 1.89709 A21 1.91354 0.00000 -0.00001 -0.00002 -0.00003 1.91351 A22 1.92945 0.00000 0.00000 0.00002 0.00002 1.92947 A23 1.86964 0.00000 0.00000 -0.00001 0.00000 1.86964 A24 1.91497 0.00000 0.00003 0.00001 0.00004 1.91501 A25 1.90811 0.00000 -0.00002 -0.00001 -0.00003 1.90808 A26 1.92755 0.00000 -0.00001 0.00001 0.00000 1.92755 A27 1.94411 0.00000 0.00001 0.00001 0.00002 1.94413 A28 1.92660 0.00000 0.00003 -0.00002 0.00000 1.92661 A29 1.88489 0.00000 0.00001 -0.00001 0.00000 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00001 1.91484 A31 1.90223 0.00000 -0.00001 0.00001 0.00000 1.90223 A32 1.88999 0.00000 -0.00004 0.00001 -0.00004 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92285 A34 1.92530 0.00000 0.00000 0.00000 0.00001 1.92531 A35 1.92875 0.00000 0.00002 0.00001 0.00002 1.92878 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89669 0.00000 -0.00001 -0.00001 -0.00001 1.89667 A38 1.89084 0.00000 -0.00001 0.00000 -0.00001 1.89083 A39 1.98477 0.00000 0.00001 0.00002 0.00002 1.98479 A40 2.14646 -0.00001 -0.00007 -0.00001 -0.00008 2.14639 A41 2.15186 0.00001 0.00006 -0.00001 0.00005 2.15191 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10971 0.00000 0.00002 0.00002 0.00004 2.10975 A44 2.24730 0.00000 -0.00001 -0.00003 -0.00004 2.24726 A45 1.99293 0.00000 0.00002 0.00000 0.00002 1.99295 A46 2.08173 0.00000 0.00002 0.00000 0.00001 2.08175 A47 2.20847 -0.00001 -0.00003 0.00000 -0.00003 2.20844 A48 2.11340 -0.00001 -0.00004 0.00001 -0.00003 2.11337 A49 2.09040 0.00001 0.00003 -0.00002 0.00001 2.09041 A50 2.07938 0.00000 0.00001 0.00001 0.00003 2.07941 A51 2.10631 0.00000 -0.00001 -0.00001 -0.00002 2.10629 A52 2.10029 0.00000 0.00000 0.00000 -0.00001 2.10029 A53 2.07643 0.00000 0.00001 0.00001 0.00003 2.07646 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 -0.00001 0.00000 -0.00001 2.09921 A56 2.09599 0.00000 0.00001 0.00000 0.00001 2.09600 A57 2.09187 0.00000 -0.00002 -0.00002 -0.00004 2.09182 A58 2.09284 0.00000 0.00002 0.00001 0.00003 2.09287 A59 2.09847 0.00000 0.00001 0.00001 0.00002 2.09849 A60 2.08788 0.00000 0.00000 -0.00001 -0.00001 2.08787 A61 2.09572 0.00000 0.00000 0.00000 0.00001 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10634 0.00000 -0.00001 0.00000 -0.00001 2.10633 A64 2.08526 0.00000 0.00001 -0.00001 0.00000 2.08525 A65 2.09157 0.00000 0.00000 0.00001 0.00002 2.09158 A66 2.09923 0.00000 0.00001 0.00001 0.00002 2.09925 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13975 A68 2.04378 0.00000 -0.00001 0.00000 -0.00001 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00001 2.08885 A71 2.10130 0.00000 0.00000 0.00000 -0.00001 2.10130 A72 2.06890 0.00000 0.00000 -0.00001 -0.00001 2.06889 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00001 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11827 0.00000 0.00000 0.00000 0.00001 2.11828 A80 2.08327 0.00000 0.00000 0.00000 -0.00001 2.08327 A81 2.08376 0.00000 0.00001 0.00000 0.00001 2.08377 A82 2.05171 0.00000 -0.00002 0.00000 -0.00002 2.05170 A83 2.14767 0.00000 0.00001 0.00000 0.00001 2.14767 A84 3.14158 -0.00001 -0.00007 -0.00001 -0.00008 3.14150 A85 3.14191 0.00000 -0.00004 0.00002 -0.00002 3.14190 D1 0.00024 0.00000 0.00002 -0.00003 -0.00001 0.00023 D2 3.12769 0.00000 -0.00007 0.00001 -0.00006 3.12763 D3 0.00806 0.00000 0.00001 0.00003 0.00003 0.00809 D4 -3.11305 0.00000 -0.00005 0.00001 -0.00004 -3.11309 D5 1.26477 0.00000 -0.00029 0.00007 -0.00022 1.26455 D6 -0.84863 0.00000 -0.00033 0.00006 -0.00026 -0.84889 D7 -2.94968 0.00000 -0.00032 0.00004 -0.00028 -2.94995 D8 0.00509 0.00000 -0.00001 0.00000 -0.00001 0.00508 D9 3.08676 0.00000 -0.00010 0.00006 -0.00004 3.08672 D10 -0.00612 0.00000 0.00003 0.00003 0.00006 -0.00606 D11 -3.14011 0.00000 -0.00004 -0.00003 -0.00007 -3.14018 D12 -3.08143 0.00000 0.00013 -0.00004 0.00009 -3.08134 D13 0.06777 0.00000 0.00006 -0.00010 -0.00004 0.06773 D14 -1.58285 0.00000 0.00025 -0.00003 0.00022 -1.58262 D15 2.55868 0.00000 0.00028 -0.00002 0.00026 2.55894 D16 0.51500 0.00000 0.00026 -0.00002 0.00024 0.51524 D17 1.48584 0.00000 0.00014 0.00004 0.00018 1.48602 D18 -0.65582 0.00000 0.00017 0.00005 0.00022 -0.65559 D19 -2.69950 0.00000 0.00016 0.00005 0.00021 -2.69929 D20 -0.00261 0.00000 -0.00001 -0.00003 -0.00004 -0.00265 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13198 D22 -0.00089 0.00000 0.00003 0.00004 0.00007 -0.00081 D23 -3.13535 0.00000 0.00002 0.00002 0.00004 -3.13531 D24 0.00416 0.00000 -0.00004 -0.00004 -0.00008 0.00408 D25 3.13779 0.00000 0.00004 0.00002 0.00006 3.13785 D26 -0.00849 0.00000 -0.00004 0.00002 -0.00002 -0.00851 D27 -3.13589 0.00000 0.00005 -0.00002 0.00003 -3.13586 D28 0.01511 0.00000 0.00005 0.00000 0.00005 0.01515 D29 -3.13643 0.00000 0.00014 -0.00004 0.00010 -3.13633 D30 0.95262 0.00000 0.00010 0.00005 0.00014 0.95277 D31 3.07474 0.00000 0.00011 0.00006 0.00017 3.07491 D32 -1.09213 0.00000 0.00011 0.00007 0.00018 -1.09195 D33 3.07676 0.00000 0.00005 0.00003 0.00008 3.07684 D34 -1.08431 0.00000 0.00007 0.00005 0.00011 -1.08420 D35 1.03200 0.00000 0.00006 0.00006 0.00012 1.03212 D36 -1.11129 0.00000 0.00007 0.00003 0.00010 -1.11119 D37 1.01082 0.00000 0.00009 0.00004 0.00013 1.01096 D38 3.12713 0.00000 0.00009 0.00005 0.00014 3.12727 D39 -1.04237 0.00000 0.00004 0.00004 0.00008 -1.04230 D40 1.08939 0.00000 0.00007 0.00003 0.00010 1.08949 D41 -3.13064 0.00000 0.00004 0.00002 0.00006 -3.13058 D42 3.12826 0.00000 0.00003 0.00005 0.00008 3.12834 D43 -1.02316 0.00000 0.00006 0.00004 0.00010 -1.02306 D44 1.04000 0.00000 0.00003 0.00004 0.00006 1.04006 D45 1.02368 0.00000 0.00004 0.00005 0.00009 1.02377 D46 -3.12774 0.00000 0.00007 0.00004 0.00011 -3.12762 D47 -1.06458 0.00000 0.00004 0.00003 0.00007 -1.06450 D48 -0.02878 0.00000 -0.00001 -0.00001 -0.00003 -0.02880 D49 -3.13846 0.00000 -0.00004 -0.00002 -0.00006 -3.13851 D50 2.04348 0.00000 -0.00003 -0.00005 -0.00008 2.04340 D51 -1.06620 0.00000 -0.00006 -0.00005 -0.00011 -1.06631 D52 -2.13103 0.00000 -0.00002 -0.00004 -0.00005 -2.13108 D53 1.04248 0.00000 -0.00004 -0.00004 -0.00008 1.04239 D54 1.00696 0.00000 0.00011 -0.00009 0.00001 1.00697 D55 3.10342 0.00000 0.00011 -0.00010 0.00001 3.10343 D56 -1.08926 0.00000 0.00011 -0.00009 0.00002 -1.08924 D57 -1.13159 0.00000 0.00006 -0.00008 -0.00001 -1.13160 D58 0.96488 0.00000 0.00006 -0.00008 -0.00002 0.96486 D59 3.05538 0.00000 0.00006 -0.00007 -0.00001 3.05537 D60 3.08491 0.00000 0.00012 -0.00009 0.00002 3.08494 D61 -1.10181 0.00000 0.00012 -0.00009 0.00002 -1.10178 D62 0.98870 0.00000 0.00012 -0.00009 0.00003 0.98873 D63 2.36916 0.00000 0.00052 -0.00022 0.00031 2.36947 D64 -0.78792 0.00000 0.00042 -0.00017 0.00025 -0.78767 D65 -1.76512 0.00000 0.00056 -0.00022 0.00034 -1.76478 D66 1.36098 0.00000 0.00046 -0.00017 0.00028 1.36127 D67 0.30913 0.00000 0.00053 -0.00020 0.00032 0.30945 D68 -2.84796 0.00000 0.00042 -0.00015 0.00027 -2.84769 D69 -0.01463 0.00000 -0.00003 -0.00002 -0.00005 -0.01468 D70 3.13777 0.00000 -0.00013 0.00002 -0.00011 3.13765 D71 3.10442 0.00000 0.00003 0.00000 0.00003 3.10445 D72 -0.02637 0.00000 -0.00007 0.00004 -0.00003 -0.02641 D73 2.83211 0.00000 -0.00014 -0.00001 -0.00014 2.83197 D74 -0.30731 0.00000 -0.00009 -0.00003 -0.00011 -0.30743 D75 -0.32078 0.00000 -0.00003 -0.00004 -0.00007 -0.32085 D76 2.82298 0.00000 0.00002 -0.00007 -0.00005 2.82294 D77 3.13252 0.00000 0.00008 -0.00003 0.00005 3.13256 D78 -0.02759 0.00000 0.00006 -0.00001 0.00005 -0.02754 D79 -0.01123 0.00000 0.00003 -0.00001 0.00002 -0.01121 D80 3.11184 0.00000 0.00001 0.00001 0.00002 3.11187 D81 -3.13617 0.00000 -0.00007 0.00004 -0.00003 -3.13619 D82 -0.00109 0.00000 -0.00007 0.00004 -0.00003 -0.00112 D83 0.00755 0.00000 -0.00002 0.00002 0.00000 0.00755 D84 -3.14056 0.00000 -0.00002 0.00002 0.00000 -3.14056 D85 0.00728 0.00000 -0.00001 0.00000 -0.00001 0.00727 D86 3.13922 0.00000 -0.00001 0.00001 0.00000 3.13922 D87 -3.11604 0.00000 0.00001 -0.00002 -0.00001 -3.11605 D88 0.01590 0.00000 0.00000 -0.00001 0.00000 0.01590 D89 3.13802 0.00000 -0.00005 -0.00003 -0.00008 3.13794 D90 0.00042 0.00000 -0.00002 0.00001 -0.00001 0.00041 D91 0.00607 0.00000 -0.00004 -0.00005 -0.00009 0.00598 D92 -3.13154 0.00000 -0.00001 -0.00001 -0.00002 -3.13156 D93 3.14155 0.00000 0.00005 0.00004 0.00009 -3.14155 D94 0.00313 0.00000 0.00005 0.00002 0.00007 0.00320 D95 -0.00404 0.00000 0.00003 0.00001 0.00003 -0.00401 D96 3.14073 0.00000 0.00002 -0.00002 0.00001 3.14073 D97 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 D98 -3.13506 0.00000 0.00000 -0.00002 -0.00002 -3.13508 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00001 -3.10965 D102 0.02723 0.00000 -0.00002 -0.00002 -0.00004 0.02719 D103 0.00173 0.00000 0.00003 0.00001 0.00004 0.00177 D104 3.13863 0.00000 0.00000 -0.00001 -0.00001 3.13862 D105 -0.02217 0.00000 0.00004 -0.00001 0.00004 -0.02214 D106 3.10872 0.00000 0.00000 -0.00002 -0.00002 3.10871 D107 -3.13281 0.00000 0.00002 -0.00001 0.00001 -3.13280 D108 -0.00191 0.00000 -0.00002 -0.00002 -0.00005 -0.00196 D109 3.13920 0.00000 -0.00004 -0.00001 -0.00005 3.13915 D110 -0.00043 0.00000 0.00000 0.00002 0.00002 -0.00042 D111 0.00234 0.00000 -0.00001 0.00001 0.00000 0.00234 D112 -3.13729 0.00000 0.00002 0.00004 0.00006 -3.13723 D113 -3.14043 0.00000 0.00001 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00001 -0.00002 -0.00001 0.00062 D115 -0.00080 0.00000 -0.00003 -0.00003 -0.00006 -0.00086 D116 3.14025 0.00000 -0.00003 -0.00004 -0.00007 3.14018 D117 0.00066 0.00000 0.00003 0.00002 0.00005 0.00071 D118 3.14117 0.00000 -0.00001 -0.00001 -0.00002 3.14115 D119 -3.14039 0.00000 0.00003 0.00003 0.00006 -3.14033 D120 0.00012 0.00000 -0.00001 0.00001 0.00000 0.00012 D121 3.13180 0.00000 -0.00005 0.00000 -0.00005 3.13175 D122 0.00072 0.00000 -0.00001 0.00001 0.00000 0.00072 D123 -0.00873 0.00000 -0.00001 0.00003 0.00002 -0.00872 D124 -3.13982 0.00000 0.00003 0.00004 0.00007 -3.13975 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002048 0.000006 NO RMS Displacement 0.000468 0.000004 NO Predicted change in Energy=-8.270909D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992810 7.928119 6.677404 2 9 0 -2.006959 10.812288 2.835634 3 9 0 2.412234 9.469505 0.000033 4 8 0 1.073060 8.393488 4.471335 5 7 0 1.117243 11.169848 5.084360 6 7 0 2.151879 10.906801 5.914539 7 7 0 2.699413 12.551204 4.462147 8 7 0 -0.511395 7.358159 6.486251 9 7 0 3.789536 4.281178 11.978371 10 6 0 3.071471 11.759710 5.502907 11 6 0 1.463832 12.145535 4.227206 12 6 0 -0.104837 10.396195 5.145347 13 6 0 -0.064429 9.169059 4.193494 14 6 0 -1.365153 8.319497 4.372217 15 6 0 -1.373715 7.104266 3.433642 16 6 0 -1.499355 7.859420 5.800434 17 6 0 -2.209212 7.235990 8.040665 18 6 0 -0.890945 7.007198 7.765385 19 6 0 2.997632 4.743658 11.268251 20 6 0 0.109635 6.428906 8.681402 21 6 0 -0.108347 6.398478 10.064242 22 6 0 0.832825 5.843449 10.916317 23 6 0 2.017348 5.315733 10.389486 24 6 0 2.251018 5.348387 9.010383 25 6 0 1.300393 5.902256 8.167256 26 6 0 0.062556 9.652403 2.751417 27 6 0 1.188111 9.325497 1.997229 28 6 0 1.313409 9.799712 0.701663 29 6 0 0.353104 10.600281 0.105868 30 6 0 -0.775477 10.932554 0.846881 31 6 0 -0.899178 10.457723 2.141313 32 1 0 4.042588 11.817153 5.973907 33 1 0 0.794240 12.524868 3.468796 34 1 0 0.904668 7.946461 5.320466 35 1 0 -2.219739 8.957091 4.135863 36 1 0 -2.757692 7.022498 8.945937 37 1 0 -1.011406 6.825794 10.485909 38 1 0 0.658315 5.825350 11.985885 39 1 0 3.169612 4.939683 8.605218 40 1 0 1.475120 5.923870 7.098083 41 1 0 1.961433 8.705504 2.430260 42 1 0 0.485641 10.953840 -0.909349 43 1 0 -1.558799 11.555819 0.432546 44 1 0 -0.946216 11.045173 4.900779 45 1 0 -0.210153 10.061508 6.177663 46 1 0 -0.494516 6.482381 3.614755 47 1 0 -2.270293 6.502888 3.600111 48 1 0 -1.365049 7.426628 2.390053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904031 0.000000 3 F 8.727982 5.419684 0.000000 4 O 4.649151 4.244129 4.789963 0.000000 5 N 5.471666 3.865910 5.515302 2.843577 0.000000 6 N 5.993524 5.175376 6.092207 3.092480 1.352354 7 N 7.660397 5.274402 5.430451 4.464495 2.190561 8 N 2.553197 5.243541 7.421349 2.764469 4.375697 9 N 9.348831 12.642958 13.126168 8.980307 10.105558 10 C 7.268840 5.813984 5.996771 4.048363 2.083777 11 C 6.606945 3.969938 5.092111 3.780233 1.344174 12 C 4.096216 3.020923 5.802470 2.419208 1.447667 13 C 4.035487 2.883991 4.879472 1.404489 2.488604 14 C 2.848918 2.997834 5.891279 2.441348 3.846289 15 C 3.717821 3.808942 5.631824 2.953914 5.045661 16 C 1.733264 4.215107 7.178966 2.944324 4.279986 17 C 1.718007 6.318478 9.539294 4.985301 5.939720 18 C 2.539613 6.326661 8.790600 4.077975 5.343067 19 C 8.191586 11.531836 12.233114 7.951308 9.114400 20 C 3.986077 7.607037 9.482267 4.744727 6.035769 21 C 4.704317 8.679817 10.820021 6.054452 7.004803 22 C 6.078628 9.902079 11.610688 6.935286 7.903362 23 C 6.760606 10.171914 11.196004 6.737118 7.951428 24 C 6.292499 9.279661 9.909391 5.591349 7.112559 25 C 4.975477 7.967006 8.981369 4.462930 6.106170 26 C 5.265148 2.373883 3.622783 2.358835 2.976177 27 C 6.429370 3.622422 2.346915 2.646333 3.596809 28 C 7.599728 4.074800 1.344893 4.030591 4.596063 29 C 7.843511 3.614756 2.351569 4.944247 5.068895 30 C 6.923741 2.342253 3.608208 4.795896 4.647034 31 C 5.599849 1.354613 4.065355 3.685077 3.637940 32 H 8.069468 6.888797 6.622437 4.774652 3.125370 33 H 6.765132 3.343732 4.897495 4.260414 2.133181 34 H 4.126978 4.781728 5.735803 0.974275 3.239005 35 H 2.848834 2.275439 6.230797 3.357486 4.114777 36 H 2.453910 7.229240 10.618154 6.047837 6.864941 37 H 4.432358 8.683891 11.343021 6.555743 7.251116 38 H 6.777339 10.756409 12.649773 7.952094 8.741013 39 H 7.114961 9.724838 9.754082 5.780422 7.444703 40 H 4.914914 7.361384 7.989496 3.627736 5.630581 41 H 6.571688 4.511208 2.587069 2.247788 3.718857 42 H 8.877693 4.500888 2.596534 5.987674 6.030766 43 H 7.363073 2.555096 4.506538 5.765313 5.380479 44 H 4.130492 2.333289 6.146482 3.360556 2.075358 45 H 3.541789 3.867989 6.737247 2.709333 2.045900 46 H 4.208497 4.652162 5.517094 2.615980 5.170092 47 H 3.467426 4.384598 6.609648 3.938452 5.954738 48 H 4.613294 3.474663 4.914612 3.348273 5.237629 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473560 6.432262 0.000000 9 N 9.129669 11.228327 7.624251 0.000000 10 C 1.320055 1.359438 5.759995 9.918452 0.000000 11 C 2.203398 1.321524 5.650112 11.284395 2.088248 12 C 2.438266 3.602033 3.345590 9.962419 3.475048 13 C 3.300570 4.376060 2.955651 9.967384 4.273162 14 C 4.630595 5.868230 2.474311 10.036554 5.726880 15 C 5.748385 6.878759 3.182213 10.375036 6.761265 16 C 4.757211 6.436886 1.302947 8.884992 6.016081 17 C 6.083944 8.071672 2.305149 7.760246 7.402018 18 C 5.281223 7.384989 1.379644 6.862021 6.588317 19 C 8.207428 10.361938 6.482007 1.159857 9.081280 20 C 5.646046 7.873474 2.463306 5.387431 6.876974 21 C 6.530975 8.781972 3.726319 4.831184 7.723978 22 C 7.238454 9.493915 4.871012 3.508674 8.325784 23 C 7.162631 9.378198 5.079497 2.595286 8.155653 24 C 6.363179 8.530421 4.247511 3.509262 7.353951 25 C 5.553849 7.739096 2.868450 4.832010 6.674223 26 C 3.993009 4.275823 4.420628 11.308276 4.589664 27 C 4.332977 4.331863 5.187490 11.481975 4.665000 28 C 5.394697 4.861374 6.538544 12.796467 5.475795 29 C 6.088530 5.318687 7.208883 13.881515 6.153197 30 C 5.852455 5.269254 6.681956 13.747371 6.096046 31 C 4.873177 4.766424 5.351277 12.526032 5.362979 32 H 2.099297 2.151364 6.394051 9.638908 1.080837 33 H 3.231560 2.148749 6.124100 12.220601 3.147833 34 H 3.266813 5.016122 1.926236 8.129235 4.389668 35 H 5.106476 6.100997 3.316526 10.930713 6.141693 36 H 6.955650 8.969446 3.347921 7.718593 8.262856 37 H 6.896261 9.101440 4.065795 5.634852 8.114414 38 H 8.056868 10.296107 5.827838 3.491285 9.114217 39 H 6.624351 8.678789 4.887623 3.492291 7.493113 40 H 5.166080 7.236616 2.525424 5.645544 6.256993 41 H 4.125794 4.411642 4.937740 10.680967 4.472306 42 H 7.024529 6.025391 8.283593 14.884001 6.960818 43 H 6.651511 5.946499 7.440749 14.657120 6.869464 44 H 3.262675 3.968770 4.036937 10.875260 4.124916 45 H 2.522489 4.196088 2.737530 9.113613 3.756094 46 H 5.645166 6.910128 3.002126 9.651345 6.643161 47 H 6.656322 7.875481 3.486404 10.576046 7.732351 48 H 6.074734 6.861101 4.184765 11.331348 6.938889 11 12 13 14 15 11 C 0.000000 12 C 2.522676 0.000000 13 C 3.346061 1.553550 0.000000 14 C 4.760541 2.549274 1.563835 0.000000 15 C 5.839161 3.921324 2.560269 1.535507 0.000000 16 C 5.443005 2.968003 2.521195 1.506481 2.487518 17 C 7.220620 4.774741 4.810154 3.917134 4.684023 18 C 6.668298 4.355212 4.256194 3.668868 4.359643 19 C 10.330375 8.891932 8.888903 8.909310 9.276974 20 C 7.372486 5.318746 5.261184 4.931370 5.495037 21 C 8.340947 6.338555 6.491821 6.137510 6.787058 22 C 9.211876 7.410182 7.553880 7.333973 7.902462 23 C 9.215545 7.603667 7.587637 7.528043 7.942413 24 C 8.348632 6.780038 6.569723 6.589141 6.879088 25 C 7.384392 5.594827 5.322174 5.229772 5.568014 26 C 3.218266 2.512398 1.526214 2.538106 3.003549 27 C 3.605750 3.567738 2.533161 3.629291 3.682404 28 C 4.237330 4.702504 3.806448 4.778985 4.685059 29 C 4.539488 5.064356 4.351024 5.133820 5.126217 30 C 4.232307 4.383406 3.849067 4.427615 4.658864 31 C 3.575399 3.107891 2.562988 3.125072 3.625048 32 H 3.131897 4.461700 5.200948 6.636465 7.615812 33 H 1.080478 2.854893 3.538919 4.812929 5.838167 34 H 4.374940 2.655365 1.924568 2.488055 3.075781 35 H 4.872700 2.750070 2.166474 1.092111 2.154491 36 H 8.144520 5.732710 5.869166 4.953816 5.683967 37 H 8.578917 6.487776 6.781014 6.303453 7.067057 38 H 10.039457 8.262444 8.510236 8.263361 8.882884 39 H 8.602382 7.243359 6.914475 7.064385 7.216124 40 H 6.852093 5.129438 4.619319 4.608311 4.789293 41 H 3.912855 3.807835 2.725435 3.871223 3.833269 42 H 5.362946 6.108926 5.433878 6.185478 6.094095 43 H 4.887075 5.066480 4.698349 5.102184 5.371886 44 H 2.733647 1.090369 2.190344 2.807881 4.226819 45 H 3.309029 1.090313 2.180511 2.761931 4.198668 46 H 6.023415 4.220485 2.781754 2.169505 1.092032 47 H 6.795322 4.715378 3.510898 2.171519 1.092346 48 H 5.800498 4.242417 2.824903 2.173980 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431296 0.000000 18 C 2.226540 1.365999 0.000000 19 C 7.734849 6.613642 5.702168 0.000000 20 C 3.596553 2.537514 1.474676 4.227574 0.000000 21 C 4.716918 3.034786 2.503546 3.719567 1.400246 22 C 5.972893 4.411636 3.775455 2.453526 2.420869 23 C 6.316402 5.202707 4.266747 1.435429 2.792145 24 C 5.538444 4.939337 3.764785 2.453793 2.421007 25 C 4.155830 3.756621 2.486837 3.720100 1.399862 26 C 3.866633 6.243086 5.748578 10.258992 6.749657 27 C 4.882235 7.240922 6.555044 10.498546 7.364205 28 C 6.137902 8.534781 7.909077 11.834403 8.745722 29 C 6.585742 8.991380 8.551380 12.879921 9.539362 30 C 5.874167 8.214056 7.955341 12.694241 9.079977 31 C 4.527754 6.848219 6.598211 11.451493 7.747376 32 H 6.812259 8.021443 7.119327 8.896986 7.199434 33 H 5.697677 7.608873 7.193415 11.235376 8.049888 34 H 2.453012 4.195295 3.175542 7.072100 3.772392 35 H 2.120055 4.267292 4.329112 9.790043 5.699090 36 H 3.489706 1.079781 2.208774 6.611354 2.940050 37 H 4.822879 2.753583 2.729225 4.584729 2.161134 38 H 6.859503 5.077142 4.648611 2.675343 3.403665 39 H 6.179881 5.875670 4.633364 2.675771 3.403976 40 H 3.778590 4.022987 2.686476 4.593609 2.150932 41 H 4.904180 7.143556 6.283619 9.740638 6.905710 42 H 7.650937 10.059195 9.629226 13.898577 10.611264 43 H 6.517754 8.773108 8.654855 13.585990 9.854569 44 H 3.356243 5.095480 4.951189 9.788143 6.059526 45 H 2.579445 3.930721 3.509010 8.030162 4.423434 46 H 2.771846 4.805912 4.202418 8.590359 5.102820 47 H 2.697396 4.501076 4.416609 9.468173 5.611510 48 H 3.440355 5.716500 5.412476 10.249572 6.538442 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407634 1.399689 0.000000 24 C 2.789250 2.426714 1.399140 0.000000 25 C 2.414403 2.789160 2.407559 1.386118 0.000000 26 C 8.005913 9.042512 8.998222 7.904971 6.702772 27 C 8.678994 9.581284 9.337870 8.132128 7.056941 28 C 10.062191 10.964585 10.698388 9.472499 8.421723 29 C 10.818378 11.820464 11.681137 10.510702 9.378420 30 C 10.293816 11.396454 11.419714 10.343373 9.121460 31 C 8.937320 10.064395 10.147835 9.122126 7.867807 32 H 7.957585 8.391373 8.115874 7.367146 6.878694 33 H 9.046946 10.005419 10.067948 9.183315 8.135767 34 H 5.091744 5.978408 5.818397 4.709367 3.526980 35 H 6.793391 8.061480 8.385714 7.534677 6.162425 36 H 2.942623 4.261967 5.272370 5.281475 4.281278 37 H 1.084398 2.133411 3.385696 3.873412 3.401984 38 H 2.146848 1.083862 2.157584 3.408490 3.872997 39 H 3.873223 3.408599 2.157021 1.083980 2.147635 40 H 3.395691 3.872714 3.390748 2.142450 1.083571 41 H 8.239177 9.026532 8.651182 7.392707 6.419369 42 H 11.896380 12.887320 12.719987 11.529907 10.419553 43 H 11.021413 12.176226 12.282840 11.252831 9.998174 44 H 6.996796 8.149209 8.469658 7.717806 6.493591 45 H 5.341690 6.429204 6.724849 6.024548 4.851764 46 H 6.461582 7.448682 7.318982 6.159278 4.927830 47 H 6.816883 7.974401 8.117192 7.144661 5.828325 48 H 7.844079 8.946188 8.937976 7.824565 6.542505 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405791 1.385306 0.000000 29 C 2.825212 2.428901 1.384944 0.000000 30 C 2.443020 2.785967 2.380728 1.390395 0.000000 31 C 1.394884 2.378964 2.720499 2.394069 1.384312 32 H 5.559787 5.492755 6.270171 7.037538 7.091026 33 H 3.049762 3.543531 3.918295 3.899733 3.445854 34 H 3.196780 3.609153 4.993491 5.876991 5.634945 35 H 2.758445 4.040162 4.998687 5.055734 4.099481 36 H 7.296731 8.316111 9.604939 10.031172 9.209367 37 H 8.304546 9.118337 10.487156 11.128966 10.480077 38 H 10.013823 10.597403 11.981585 12.807338 12.337613 39 H 8.132066 8.174792 9.462112 10.593113 10.567404 40 H 5.898373 6.137764 7.480809 8.486390 8.320435 41 H 2.146041 1.081635 2.145990 3.402896 3.867495 42 H 3.908191 3.404874 2.147690 1.083161 2.162225 43 H 3.410125 3.868861 3.377265 2.162208 1.083386 44 H 2.752669 3.992899 4.928454 4.987718 4.059055 45 H 3.461343 4.469103 5.690023 6.121620 5.430981 46 H 3.332374 3.678441 4.770680 5.476116 5.248248 47 H 4.010225 4.743090 5.666831 5.990039 5.425559 48 H 2.668841 3.206031 3.956808 4.271021 3.875628 31 32 33 34 35 31 C 0.000000 32 H 6.399834 0.000000 33 H 2.983784 4.162716 0.000000 34 H 4.434785 5.025513 4.939907 0.000000 35 H 2.823828 7.125665 4.717847 3.490928 0.000000 36 H 7.845876 8.835468 8.537645 5.235516 5.212376 37 H 9.101417 8.415146 9.218442 5.622191 6.806290 38 H 10.990917 9.137773 10.837104 6.999115 8.928261 39 H 9.422627 7.415220 9.463628 4.996026 8.072163 40 H 7.124794 6.525830 7.563630 2.752492 5.623803 41 H 3.367025 5.154707 4.126552 3.169573 4.522673 42 H 3.386797 7.795922 4.661707 6.930405 6.063023 43 H 2.135602 7.883559 3.961649 6.556516 4.572175 44 H 2.821696 5.160981 2.696157 3.633721 2.562624 45 H 4.113863 4.605389 3.796697 2.539889 3.070362 46 H 4.258888 7.389905 6.180117 2.647772 3.061395 47 H 4.432693 8.586547 6.758169 3.888946 2.512508 48 H 3.076758 7.833470 5.640768 3.742882 2.473997 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.726896 2.457394 0.000000 39 H 6.291831 4.957351 4.303479 0.000000 40 H 4.747446 4.298098 4.956559 2.472121 0.000000 41 H 8.219289 8.790027 10.064958 7.332886 5.455508 42 H 11.095104 12.212037 13.878699 11.571550 9.507821 43 H 9.719371 11.123978 13.085622 11.529254 9.238663 44 H 5.985538 7.000078 8.945379 8.242568 6.076081 45 H 4.836205 5.447278 7.241182 6.599161 4.561510 46 H 5.816803 6.899121 8.475643 6.380475 4.040417 47 H 5.393089 7.007373 8.908255 7.555612 5.157440 48 H 6.714343 8.125821 9.936704 8.085563 5.700035 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950474 2.518491 0.000000 44 H 4.475706 5.984660 4.538846 0.000000 45 H 4.538454 7.176777 6.087543 1.771953 0.000000 46 H 3.518094 6.436006 6.082674 4.762034 4.411294 47 H 4.911983 6.909514 6.005980 4.906860 4.853012 48 H 3.564074 5.172266 4.573793 4.424143 4.756298 46 47 48 46 H 0.000000 47 H 1.775956 0.000000 48 H 1.774635 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319141 0.0729709 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4761891588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4337326947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000542 -0.000159 0.000160 Rot= 1.000000 0.000006 0.000007 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3648 3623. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3648 3623. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738101 A.U. after 6 cycles NFock= 6 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 0.000004470 -0.000001231 0.000000284 2 9 0.000000787 0.000002589 0.000001029 3 9 -0.000001962 -0.000000553 -0.000001209 4 8 -0.000006288 -0.000001848 -0.000000099 5 7 -0.000004336 0.000000746 -0.000004032 6 7 0.000001383 0.000001345 0.000002183 7 7 -0.000003971 0.000001072 0.000002565 8 7 0.000001219 -0.000000267 0.000000663 9 7 0.000004754 -0.000005393 0.000002498 10 6 0.000006803 -0.000004331 -0.000002702 11 6 0.000009124 -0.000003105 -0.000001840 12 6 -0.000001917 0.000001795 0.000000877 13 6 0.000009203 0.000000895 0.000001997 14 6 0.000001102 0.000003546 0.000004804 15 6 -0.000000122 -0.000000534 -0.000002737 16 6 -0.000007824 0.000007382 -0.000006720 17 6 0.000006812 0.000001074 0.000004620 18 6 -0.000005176 -0.000001364 0.000005154 19 6 -0.000000559 -0.000004314 -0.000004801 20 6 -0.000002661 0.000000699 -0.000004166 21 6 0.000001193 -0.000002563 0.000001815 22 6 -0.000003448 -0.000000453 -0.000000699 23 6 -0.000002282 0.000001664 0.000003135 24 6 0.000001515 -0.000000289 -0.000003975 25 6 -0.000000437 -0.000001651 -0.000002604 26 6 -0.000002544 -0.000002538 -0.000002855 27 6 -0.000002098 0.000000168 0.000002143 28 6 0.000003032 0.000000176 0.000001242 29 6 -0.000004007 0.000001963 -0.000000962 30 6 -0.000000162 0.000002611 0.000002420 31 6 0.000001775 0.000001317 -0.000000831 32 1 0.000003340 -0.000003044 -0.000000946 33 1 0.000001088 -0.000000052 0.000001946 34 1 -0.000002503 0.000002069 -0.000003157 35 1 0.000000437 0.000000891 0.000001914 36 1 -0.000000659 0.000002332 -0.000001176 37 1 0.000001795 0.000000278 0.000001062 38 1 0.000001371 -0.000000538 -0.000000899 39 1 -0.000000445 -0.000002824 -0.000001867 40 1 -0.000000416 -0.000002043 0.000001281 41 1 -0.000001928 -0.000001127 -0.000000509 42 1 -0.000001591 0.000000257 -0.000000321 43 1 0.000000181 0.000001183 0.000000751 44 1 0.000001428 -0.000000099 0.000001848 45 1 0.000001093 0.000000575 0.000001011 46 1 -0.000001680 -0.000000159 0.000000300 47 1 -0.000003111 0.000001588 0.000000674 48 1 -0.000001777 0.000002103 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009203 RMS 0.000002818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007407 RMS 0.000001671 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 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 DE= -5.95D-09 DEPred=-8.27D-09 R= 7.20D-01 Trust test= 7.20D-01 RLast= 1.24D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00022 0.00219 0.00260 0.00445 0.00607 Eigenvalues --- 0.00737 0.00804 0.00936 0.01268 0.01485 Eigenvalues --- 0.01565 0.01654 0.01751 0.01829 0.01902 Eigenvalues --- 0.01927 0.01997 0.02021 0.02114 0.02165 Eigenvalues --- 0.02170 0.02217 0.02276 0.02319 0.02423 Eigenvalues --- 0.02478 0.02511 0.02652 0.02695 0.02832 Eigenvalues --- 0.03041 0.03473 0.03601 0.04424 0.04795 Eigenvalues --- 0.04962 0.04992 0.05333 0.05420 0.05551 Eigenvalues --- 0.05590 0.05762 0.06327 0.06894 0.07091 Eigenvalues --- 0.07701 0.07769 0.08336 0.08451 0.10804 Eigenvalues --- 0.11859 0.12470 0.12945 0.13613 0.13845 Eigenvalues --- 0.14255 0.14385 0.14683 0.15151 0.15335 Eigenvalues --- 0.15490 0.15632 0.15784 0.15936 0.16157 Eigenvalues --- 0.16602 0.17373 0.18207 0.18887 0.19448 Eigenvalues --- 0.20532 0.20600 0.21045 0.21413 0.21666 Eigenvalues --- 0.22084 0.22532 0.22712 0.23004 0.23647 Eigenvalues --- 0.23833 0.24177 0.24968 0.25483 0.26540 Eigenvalues --- 0.27436 0.28737 0.29133 0.29638 0.30266 Eigenvalues --- 0.30757 0.31642 0.32884 0.33005 0.33344 Eigenvalues --- 0.33946 0.34325 0.34524 0.34739 0.35084 Eigenvalues --- 0.35189 0.35284 0.35515 0.35669 0.35703 Eigenvalues --- 0.35773 0.35847 0.35954 0.36136 0.36513 Eigenvalues --- 0.36741 0.37171 0.37820 0.39674 0.39913 Eigenvalues --- 0.41013 0.41929 0.42307 0.43348 0.43843 Eigenvalues --- 0.44457 0.45065 0.45929 0.46257 0.47355 Eigenvalues --- 0.48251 0.48643 0.49022 0.49379 0.49989 Eigenvalues --- 0.50845 0.51492 0.52079 0.54049 0.58389 Eigenvalues --- 0.58996 0.63945 1.26487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 228 227 226 225 224 RFO step: Lambda=-1.34930351D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.04721 0.05910 0.02361 0.69550 0.17458 Iteration 1 RMS(Cart)= 0.00019439 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 3.27539 0.00000 -0.00002 0.00000 -0.00002 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65410 -0.00001 -0.00002 0.00000 -0.00002 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00001 0.00000 0.00001 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49732 0.00000 -0.00001 0.00000 -0.00001 2.49731 R13 2.46221 0.00001 0.00001 0.00000 0.00001 2.46223 R14 2.60715 0.00001 0.00001 0.00000 0.00001 2.60716 R15 2.19181 0.00001 0.00001 0.00000 0.00001 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90169 0.00000 0.00002 0.00000 0.00002 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 -0.00001 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71257 0.00001 0.00001 0.00000 0.00001 2.71258 R33 2.64608 0.00000 0.00001 0.00000 0.00001 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00001 0.00000 0.00001 2.64400 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 -0.00001 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00001 0.00000 0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56331 0.00000 0.00001 0.00000 0.00001 1.56333 A2 1.86064 -0.00001 -0.00002 0.00000 -0.00002 1.86062 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91279 A4 2.11301 0.00000 -0.00002 0.00000 -0.00002 2.11300 A5 2.25550 0.00000 0.00002 0.00000 0.00002 2.25552 A6 1.78838 0.00000 0.00001 0.00000 0.00001 1.78838 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95765 0.00000 0.00001 0.00000 0.00001 1.95766 A9 2.00894 0.00000 -0.00001 0.00000 -0.00001 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00001 2.15147 A12 1.92893 0.00000 0.00001 0.00000 0.00000 1.92894 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00001 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90062 0.00000 0.00002 0.00000 0.00001 1.90063 A17 1.86030 0.00000 -0.00001 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00001 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91351 0.00000 0.00002 0.00000 0.00002 1.91353 A22 1.92947 0.00000 -0.00002 0.00000 -0.00002 1.92945 A23 1.86964 0.00000 0.00001 0.00000 0.00000 1.86964 A24 1.91501 0.00000 -0.00001 0.00000 0.00000 1.91501 A25 1.90808 0.00000 0.00001 0.00000 0.00001 1.90809 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92754 A27 1.94413 0.00000 -0.00001 0.00000 -0.00001 1.94413 A28 1.92661 0.00000 0.00002 0.00000 0.00002 1.92663 A29 1.88489 0.00000 0.00001 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 -0.00001 0.00000 -0.00001 1.90222 A32 1.88995 0.00000 -0.00001 0.00000 -0.00001 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92878 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89667 0.00000 0.00000 0.00000 0.00001 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98479 -0.00001 -0.00002 0.00000 -0.00001 1.98478 A40 2.14639 0.00000 0.00001 0.00000 0.00001 2.14640 A41 2.15191 0.00000 0.00001 0.00000 0.00001 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10975 0.00000 -0.00002 0.00000 -0.00003 2.10973 A44 2.24726 0.00000 0.00003 0.00000 0.00003 2.24729 A45 1.99295 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 0.00000 0.00000 -0.00001 2.11336 A49 2.09041 0.00000 0.00002 0.00000 0.00002 2.09043 A50 2.07941 0.00000 -0.00001 0.00000 -0.00001 2.07939 A51 2.10629 0.00000 0.00001 0.00000 0.00001 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07646 0.00000 -0.00002 0.00000 -0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09182 0.00000 0.00002 0.00000 0.00002 2.09185 A58 2.09287 0.00000 -0.00001 0.00000 -0.00001 2.09285 A59 2.09849 0.00000 -0.00001 0.00000 -0.00001 2.09848 A60 2.08787 0.00000 0.00001 0.00000 0.00001 2.08788 A61 2.09573 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08525 0.00000 0.00001 0.00000 0.00001 2.08526 A65 2.09158 0.00000 -0.00001 0.00000 -0.00001 2.09157 A66 2.09925 0.00000 -0.00001 0.00000 -0.00001 2.09924 A67 2.13975 0.00000 0.00001 0.00000 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 -0.00001 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06889 0.00000 0.00001 0.00000 0.00001 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00001 -0.00001 0.00000 3.14150 A85 3.14190 0.00000 -0.00002 0.00001 -0.00001 3.14189 D1 0.00023 0.00000 0.00003 -0.00001 0.00002 0.00026 D2 3.12763 0.00000 -0.00001 0.00000 -0.00002 3.12762 D3 0.00809 0.00000 -0.00003 0.00000 -0.00002 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26455 0.00000 -0.00007 0.00001 -0.00006 1.26448 D6 -0.84889 0.00000 -0.00006 0.00001 -0.00006 -0.84895 D7 -2.94995 0.00000 -0.00005 0.00001 -0.00004 -2.94999 D8 0.00508 0.00000 0.00000 -0.00001 -0.00001 0.00508 D9 3.08672 0.00000 -0.00005 0.00000 -0.00005 3.08667 D10 -0.00606 0.00000 -0.00003 0.00001 -0.00002 -0.00608 D11 -3.14018 0.00000 0.00003 0.00000 0.00004 -3.14014 D12 -3.08134 0.00000 0.00003 0.00000 0.00003 -3.08132 D13 0.06773 0.00000 0.00009 -0.00001 0.00008 0.06781 D14 -1.58262 0.00000 0.00002 0.00002 0.00004 -1.58259 D15 2.55894 0.00000 0.00001 0.00002 0.00004 2.55898 D16 0.51524 0.00000 0.00001 0.00002 0.00004 0.51528 D17 1.48602 0.00000 -0.00004 0.00003 -0.00001 1.48601 D18 -0.65559 0.00000 -0.00005 0.00004 -0.00002 -0.65561 D19 -2.69929 0.00000 -0.00005 0.00004 -0.00002 -2.69931 D20 -0.00265 0.00000 0.00003 0.00000 0.00003 -0.00262 D21 3.13198 0.00000 0.00001 0.00001 0.00001 3.13200 D22 -0.00081 0.00000 -0.00004 0.00000 -0.00004 -0.00086 D23 -3.13531 0.00000 -0.00002 0.00000 -0.00003 -3.13534 D24 0.00408 0.00000 0.00004 0.00000 0.00004 0.00412 D25 3.13785 0.00000 -0.00002 0.00000 -0.00002 3.13782 D26 -0.00851 0.00000 -0.00002 0.00001 -0.00001 -0.00852 D27 -3.13586 0.00000 0.00002 0.00000 0.00002 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13633 0.00000 0.00003 -0.00001 0.00003 -3.13630 D30 0.95277 0.00000 -0.00005 0.00001 -0.00004 0.95273 D31 3.07491 0.00000 -0.00006 0.00001 -0.00005 3.07486 D32 -1.09195 0.00000 -0.00007 0.00001 -0.00006 -1.09202 D33 3.07684 0.00000 -0.00003 0.00000 -0.00003 3.07681 D34 -1.08420 0.00000 -0.00005 0.00000 -0.00004 -1.08424 D35 1.03212 0.00000 -0.00006 0.00000 -0.00005 1.03207 D36 -1.11119 0.00000 -0.00003 0.00000 -0.00003 -1.11122 D37 1.01096 0.00000 -0.00005 0.00000 -0.00004 1.01091 D38 3.12727 0.00000 -0.00005 0.00000 -0.00005 3.12722 D39 -1.04230 0.00000 -0.00003 0.00000 -0.00003 -1.04233 D40 1.08949 0.00000 -0.00003 0.00000 -0.00003 1.08946 D41 -3.13058 0.00000 -0.00002 0.00000 -0.00002 -3.13060 D42 3.12834 0.00000 -0.00004 0.00000 -0.00004 3.12829 D43 -1.02306 0.00000 -0.00004 0.00000 -0.00004 -1.02310 D44 1.04006 0.00000 -0.00003 0.00000 -0.00003 1.04003 D45 1.02377 0.00000 -0.00004 0.00000 -0.00005 1.02373 D46 -3.12762 0.00000 -0.00004 0.00000 -0.00004 -3.12767 D47 -1.06450 0.00000 -0.00003 0.00000 -0.00004 -1.06454 D48 -0.02880 0.00000 0.00001 0.00001 0.00001 -0.02879 D49 -3.13851 0.00000 0.00002 0.00000 0.00002 -3.13849 D50 2.04340 0.00000 0.00004 0.00001 0.00005 2.04345 D51 -1.06631 0.00000 0.00005 0.00000 0.00005 -1.06625 D52 -2.13108 0.00000 0.00003 0.00001 0.00004 -2.13104 D53 1.04239 0.00000 0.00004 0.00001 0.00005 1.04244 D54 1.00697 0.00000 0.00008 0.00000 0.00008 1.00705 D55 3.10343 0.00000 0.00009 0.00000 0.00009 3.10352 D56 -1.08924 0.00000 0.00008 0.00000 0.00008 -1.08916 D57 -1.13160 0.00000 0.00007 0.00000 0.00007 -1.13153 D58 0.96486 0.00000 0.00007 0.00000 0.00007 0.96493 D59 3.05537 0.00000 0.00006 0.00000 0.00007 3.05544 D60 3.08494 0.00000 0.00008 0.00000 0.00008 3.08502 D61 -1.10178 0.00000 0.00008 0.00000 0.00009 -1.10170 D62 0.98873 0.00000 0.00008 0.00000 0.00008 0.98881 D63 2.36947 0.00000 0.00020 0.00000 0.00020 2.36967 D64 -0.78767 0.00000 0.00016 0.00000 0.00016 -0.78751 D65 -1.76478 0.00000 0.00020 0.00000 0.00020 -1.76458 D66 1.36127 0.00000 0.00016 0.00000 0.00016 1.36143 D67 0.30945 0.00000 0.00019 0.00000 0.00019 0.30964 D68 -2.84769 0.00000 0.00014 0.00001 0.00015 -2.84754 D69 -0.01468 0.00000 0.00002 0.00000 0.00002 -0.01466 D70 3.13765 0.00000 -0.00001 0.00000 -0.00001 3.13764 D71 3.10445 0.00000 -0.00001 0.00000 0.00000 3.10445 D72 -0.02641 0.00000 -0.00004 0.00000 -0.00004 -0.02644 D73 2.83197 0.00000 0.00001 -0.00002 -0.00001 2.83196 D74 -0.30743 0.00000 0.00003 -0.00002 0.00001 -0.30742 D75 -0.32085 0.00000 0.00004 -0.00002 0.00002 -0.32083 D76 2.82294 0.00000 0.00006 -0.00002 0.00004 2.82298 D77 3.13256 0.00000 0.00003 0.00000 0.00003 3.13259 D78 -0.02754 0.00000 0.00001 0.00000 0.00001 -0.02753 D79 -0.01121 0.00000 0.00001 0.00001 0.00001 -0.01120 D80 3.11187 0.00000 -0.00001 0.00001 -0.00001 3.11186 D81 -3.13619 0.00000 -0.00004 0.00000 -0.00004 -3.13623 D82 -0.00112 0.00000 -0.00004 0.00000 -0.00004 -0.00116 D83 0.00755 0.00000 -0.00002 -0.00001 -0.00002 0.00753 D84 -3.14056 0.00000 -0.00002 0.00000 -0.00002 -3.14058 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13921 D87 -3.11605 0.00000 0.00002 0.00000 0.00002 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13794 0.00000 0.00003 0.00000 0.00003 3.13797 D90 0.00041 0.00000 0.00000 -0.00001 -0.00001 0.00040 D91 0.00598 0.00000 0.00004 0.00000 0.00004 0.00602 D92 -3.13156 0.00000 0.00001 -0.00001 0.00001 -3.13155 D93 -3.14155 0.00000 -0.00004 0.00000 -0.00004 -3.14158 D94 0.00320 0.00000 -0.00002 0.00000 -0.00002 0.00318 D95 -0.00401 0.00000 -0.00001 0.00001 0.00000 -0.00401 D96 3.14073 0.00000 0.00001 0.00001 0.00002 3.14075 D97 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 D98 -3.13508 0.00000 0.00002 0.00000 0.00001 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 -0.00001 0.00000 0.00000 -3.10966 D102 0.02719 0.00000 0.00002 0.00000 0.00002 0.02721 D103 0.00177 0.00000 -0.00001 0.00000 -0.00001 0.00176 D104 3.13862 0.00000 0.00001 0.00000 0.00001 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10871 0.00000 0.00002 0.00000 0.00002 3.10872 D107 -3.13280 0.00000 0.00001 -0.00001 0.00001 -3.13280 D108 -0.00196 0.00000 0.00002 0.00000 0.00002 -0.00193 D109 3.13915 0.00000 0.00001 0.00000 0.00001 3.13917 D110 -0.00042 0.00000 -0.00001 0.00000 -0.00002 -0.00044 D111 0.00234 0.00000 -0.00001 0.00000 -0.00001 0.00233 D112 -3.13723 0.00000 -0.00004 -0.00001 -0.00004 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00001 0.00000 0.00001 0.00063 D115 -0.00086 0.00000 0.00003 0.00000 0.00004 -0.00083 D116 3.14018 0.00000 0.00004 0.00000 0.00004 3.14022 D117 0.00071 0.00000 -0.00002 0.00000 -0.00002 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00000 3.14116 D119 -3.14033 0.00000 -0.00003 0.00000 -0.00003 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13175 0.00000 0.00001 0.00001 0.00001 3.13176 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00071 D123 -0.00872 0.00000 -0.00002 0.00001 -0.00002 -0.00873 D124 -3.13975 0.00000 -0.00004 0.00000 -0.00003 -3.13978 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000923 0.000006 NO RMS Displacement 0.000194 0.000004 NO Predicted change in Energy=-2.219368D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927815 6.677299 2 9 0 -2.006904 10.812471 2.835692 3 9 0 2.412114 9.469378 -0.000036 4 8 0 1.072974 8.393426 4.471288 5 7 0 1.117309 11.169749 5.084436 6 7 0 2.151910 10.906565 5.914621 7 7 0 2.699634 12.550965 4.462303 8 7 0 -0.511424 7.358193 6.486227 9 7 0 3.789711 4.281596 11.978454 10 6 0 3.071607 11.759379 5.503025 11 6 0 1.464023 12.145423 4.227317 12 6 0 -0.104828 10.396183 5.145368 13 6 0 -0.064464 9.169066 4.193484 14 6 0 -1.365216 8.319544 4.372200 15 6 0 -1.373846 7.104362 3.433547 16 6 0 -1.499416 7.859382 5.800389 17 6 0 -2.209285 7.235715 8.040561 18 6 0 -0.890984 7.007097 7.765327 19 6 0 2.997767 4.743992 11.268320 20 6 0 0.109632 6.428899 8.681364 21 6 0 -0.108422 6.398374 10.064196 22 6 0 0.832787 5.843471 10.916310 23 6 0 2.017436 5.315976 10.389536 24 6 0 2.251178 5.348719 9.010443 25 6 0 1.300507 5.902452 8.167275 26 6 0 0.062516 9.652425 2.751410 27 6 0 1.188030 9.325447 1.997196 28 6 0 1.313337 9.799665 0.701629 29 6 0 0.353060 10.600292 0.105857 30 6 0 -0.775469 10.932654 0.846906 31 6 0 -0.899167 10.457830 2.141339 32 1 0 4.042730 11.816688 5.974030 33 1 0 0.794468 12.524870 3.468934 34 1 0 0.904567 7.946434 5.320433 35 1 0 -2.219786 8.957179 4.135900 36 1 0 -2.757804 7.022107 8.945780 37 1 0 -1.011567 6.825535 10.485835 38 1 0 0.658217 5.825313 11.985867 39 1 0 3.169860 4.940171 8.605315 40 1 0 1.475302 5.924112 7.098117 41 1 0 1.961306 8.705378 2.430201 42 1 0 0.485580 10.953821 -0.909374 43 1 0 -1.558763 11.555962 0.432585 44 1 0 -0.946161 11.045217 4.900795 45 1 0 -0.210194 10.061481 6.177675 46 1 0 -0.494709 6.482386 3.614656 47 1 0 -2.270488 6.503055 3.599946 48 1 0 -1.365116 7.426793 2.389981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904222 0.000000 3 F 8.727972 5.419683 0.000000 4 O 4.649160 4.244126 4.789959 0.000000 5 N 5.471860 3.865903 5.515400 2.843569 0.000000 6 N 5.993647 5.175364 6.092322 3.092439 1.352358 7 N 7.660599 5.274441 5.430591 4.464441 2.190561 8 N 2.553183 5.243558 7.421306 2.764417 4.375585 9 N 9.348855 12.642910 13.126123 8.980275 10.105240 10 C 7.268986 5.813998 5.996892 4.048289 2.083785 11 C 6.607184 3.969978 5.092211 3.780202 1.344174 12 C 4.096421 3.020893 5.802513 2.419223 1.447666 13 C 4.035571 2.883999 4.879471 1.404478 2.488598 14 C 2.848915 2.997883 5.891247 2.441321 3.846282 15 C 3.717709 3.808972 5.631722 2.953900 5.045658 16 C 1.733255 4.215176 7.178934 2.944301 4.279997 17 C 1.718008 6.318608 9.539276 4.985302 5.939826 18 C 2.539609 6.326725 8.790572 4.077957 5.343041 19 C 8.191606 11.531799 12.233075 7.951279 9.114105 20 C 3.986075 7.607057 9.482228 4.744696 6.035641 21 C 4.704310 8.679848 10.820024 6.054465 7.004744 22 C 6.078623 9.902080 11.610689 6.935291 7.903224 23 C 6.760619 10.171890 11.195970 6.737089 7.951162 24 C 6.292516 9.279623 9.909313 5.591273 7.112214 25 C 4.975495 7.966997 8.981292 4.462851 6.105889 26 C 5.265217 2.373880 3.622785 2.358832 2.976218 27 C 6.429386 3.622419 2.346920 2.646325 3.596874 28 C 7.599750 4.074800 1.344892 4.030584 4.596145 29 C 7.843564 3.614754 2.351570 4.944242 5.068985 30 C 6.923842 2.342252 3.608209 4.795891 4.647094 31 C 5.599970 1.354613 4.065354 3.685074 3.637970 32 H 8.069581 6.888809 6.622556 4.774558 3.125379 33 H 6.765409 3.343799 4.897609 4.260412 2.133173 34 H 4.126955 4.781712 5.735804 0.974274 3.238938 35 H 2.848862 2.275515 6.230796 3.357466 4.114778 36 H 2.453893 7.229377 10.618136 6.047847 6.865087 37 H 4.432345 8.683953 11.343059 6.555788 7.251166 38 H 6.777324 10.756408 12.649792 7.952114 8.740910 39 H 7.114983 9.724780 9.753972 5.780318 7.444273 40 H 4.914959 7.361391 7.989387 3.627617 5.630256 41 H 6.571658 4.511202 2.587079 2.247772 3.718927 42 H 8.877737 4.500886 2.596537 5.987669 6.030876 43 H 7.363197 2.555099 4.506536 5.765310 5.380543 44 H 4.130780 2.333238 6.146497 3.360562 2.075365 45 H 3.541985 3.867946 6.737300 2.709370 2.045897 46 H 4.208331 4.652220 5.517041 2.616013 5.170128 47 H 3.467266 4.384589 6.609516 3.938461 5.954738 48 H 4.613223 3.474674 4.914448 3.348209 5.237579 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473368 6.432110 0.000000 9 N 9.129221 11.227790 7.624289 0.000000 10 C 1.320055 1.359439 5.759794 9.917868 0.000000 11 C 2.203396 1.321520 5.650012 11.284003 2.088249 12 C 2.438259 3.602037 3.345535 9.962263 3.475048 13 C 3.300535 4.376042 2.955622 9.967336 4.273121 14 C 4.630542 5.868224 2.474321 10.036603 5.726834 15 C 5.748342 6.878740 3.182303 10.375248 6.761211 16 C 4.757158 6.436882 1.302955 8.885038 6.016033 17 C 6.083978 8.071759 2.305144 7.760269 7.402057 18 C 5.281114 7.384915 1.379649 6.862048 6.588195 19 C 8.207002 10.361447 6.482044 1.159860 9.080735 20 C 5.645818 7.873264 2.463317 5.387457 6.876711 21 C 6.530839 8.781842 3.726329 4.831208 7.723810 22 C 7.238225 9.493671 4.871029 3.508704 8.325499 23 C 7.162237 9.377769 5.079529 2.595296 8.155165 24 C 6.362674 8.529891 4.247544 3.509262 7.353343 25 C 5.553421 7.738676 2.868484 4.832018 6.673726 26 C 3.993037 4.275872 4.420607 11.308233 4.589691 27 C 4.333038 4.331936 5.187450 11.481929 4.665053 28 C 5.394786 4.861496 6.538509 12.796417 5.475892 29 C 6.088629 5.318849 7.208860 13.881465 6.153324 30 C 5.852518 5.269380 6.681948 13.747320 6.096139 31 C 4.873202 4.766493 5.351275 12.525984 5.363022 32 H 2.099298 2.151369 6.393813 9.638192 1.080838 33 H 3.231555 2.148749 6.124048 12.220270 3.147835 34 H 3.266696 5.016010 1.926171 8.129228 4.389527 35 H 5.106436 6.101028 3.316518 10.930727 6.141677 36 H 6.955734 8.969586 3.347922 7.718644 8.262950 37 H 6.896258 9.101455 4.065800 5.634874 8.114401 38 H 8.056690 10.295911 5.827849 3.491328 9.113990 39 H 6.623738 8.678125 4.887660 3.492278 7.492359 40 H 5.165588 7.236137 2.525486 5.645533 6.256424 41 H 4.125862 4.411701 4.937676 10.680920 4.472352 42 H 7.024657 6.025597 8.283566 14.883951 6.960985 43 H 6.651581 5.946646 7.440750 14.657069 6.869575 44 H 3.262684 3.968800 4.036921 10.875123 4.124944 45 H 2.522479 4.196085 2.737464 9.113471 3.756092 46 H 5.645156 6.910136 3.002205 9.651572 6.643131 47 H 6.656292 7.875467 3.486572 10.576402 7.732310 48 H 6.074650 6.861038 4.184821 11.331519 6.938792 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346061 1.553554 0.000000 14 C 4.760561 2.549274 1.563836 0.000000 15 C 5.839168 3.921330 2.560271 1.535517 0.000000 16 C 5.443040 2.968044 2.521211 1.506480 2.487522 17 C 7.220752 4.774876 4.810208 3.917143 4.683992 18 C 6.668281 4.355241 4.256208 3.668886 4.359694 19 C 10.330019 8.891789 8.888861 8.909359 9.277177 20 C 7.372351 5.318703 5.261168 4.931391 5.495138 21 C 8.340882 6.338561 6.491835 6.137527 6.787136 22 C 9.211715 7.410133 7.553875 7.333998 7.902583 23 C 9.215235 7.603539 7.587600 7.528087 7.942600 24 C 8.348239 6.779857 6.569654 6.589189 6.879306 25 C 7.384084 5.594686 5.322117 5.229819 5.568207 26 C 3.218317 2.512413 1.526217 2.538100 3.003511 27 C 3.605813 3.567766 2.533156 3.629264 3.682328 28 C 4.237425 4.702536 3.806447 4.778963 4.684975 29 C 4.539615 5.064385 4.351026 5.133806 5.126135 30 C 4.232413 4.383417 3.849072 4.427623 4.658819 31 C 3.575465 3.107888 2.562995 3.125093 3.625034 32 H 3.131900 4.461698 5.200893 6.636396 7.615732 33 H 1.080477 2.854904 3.538949 4.812992 5.838215 34 H 4.374861 2.655334 1.924543 2.488026 3.075807 35 H 4.872753 2.750056 2.166478 1.092111 2.154494 36 H 8.144697 5.732870 5.869228 4.953815 5.683908 37 H 8.578974 6.487856 6.781063 6.303464 7.067089 38 H 10.039333 8.262415 8.510239 8.263376 8.882984 39 H 8.601884 7.243126 6.914380 7.064442 7.216382 40 H 6.851739 5.129274 4.619253 4.608390 4.789541 41 H 3.912905 3.807869 2.725420 3.871172 3.833170 42 H 5.363102 6.108965 5.433881 6.185458 6.093995 43 H 4.887197 5.066492 4.698358 5.102198 5.371845 44 H 2.733682 1.090367 2.190347 2.807902 4.226827 45 H 3.309036 1.090314 2.180518 2.761913 4.198676 46 H 6.023452 4.220532 2.781797 2.169517 1.092033 47 H 6.795328 4.715385 3.510903 2.171526 1.092348 48 H 5.800457 4.242377 2.824859 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431305 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734894 6.613661 5.702192 0.000000 20 C 3.596573 2.537510 1.474677 4.227597 0.000000 21 C 4.716933 3.034776 2.503547 3.719584 1.400251 22 C 5.972915 4.411630 3.775461 2.453549 2.420880 23 C 6.316442 5.202716 4.266764 1.435436 2.792161 24 C 5.538487 4.939348 3.764800 2.453792 2.421013 25 C 4.155875 3.756633 2.486853 3.720108 1.399863 26 C 3.866641 6.243132 5.748590 10.258956 6.749645 27 C 4.882212 7.240925 6.555028 10.498506 7.364173 28 C 6.137885 8.534789 7.909064 11.834361 8.745692 29 C 6.585739 8.991414 8.551385 12.879880 9.539345 30 C 5.874189 8.214126 7.955369 12.694201 9.079975 31 C 4.527790 6.848303 6.598247 11.451455 7.747380 32 H 6.812181 8.021444 7.119160 8.896319 7.199110 33 H 5.697751 7.609039 7.193439 11.235080 8.049801 34 H 2.452972 4.195271 3.175510 7.072092 3.772359 35 H 2.120050 4.267309 4.329119 9.790057 5.699091 36 H 3.489707 1.079779 2.208780 6.611399 2.940068 37 H 4.822887 2.753569 2.729225 4.584742 2.161139 38 H 6.859515 5.077129 4.648612 2.675374 3.403674 39 H 6.179931 5.875685 4.633381 2.675761 3.403981 40 H 3.778666 4.023019 2.686510 4.593602 2.150938 41 H 4.904128 7.143519 6.283572 9.740594 6.905656 42 H 7.650927 10.059222 9.629226 13.898536 10.611245 43 H 6.517787 8.773198 8.654895 13.585951 9.854576 44 H 3.356323 5.095676 4.951262 9.788022 6.059520 45 H 2.579472 3.930860 3.509042 8.030029 4.423392 46 H 2.771820 4.805820 4.202431 8.590575 5.102903 47 H 2.697429 4.501066 4.416728 9.468515 5.611709 48 H 3.440357 5.716484 5.412512 10.249735 6.538515 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414400 2.789164 2.407569 1.386120 0.000000 26 C 8.005930 9.042513 8.998194 7.904912 6.702725 27 C 8.679000 9.581281 9.337835 8.132053 7.056871 28 C 10.062198 10.964584 10.698353 9.472426 8.421656 29 C 10.818391 11.820465 11.681105 10.510639 9.378370 30 C 10.293837 11.396454 11.419684 10.343320 9.121426 31 C 8.937344 10.064397 10.147807 9.122077 7.867779 32 H 7.957364 8.391018 8.115280 7.366416 6.878103 33 H 9.046914 10.005297 10.067698 9.183000 8.135534 34 H 5.091751 5.978415 5.818385 4.709317 3.526917 35 H 6.793381 8.061472 8.385725 7.534698 6.162451 36 H 2.942639 4.261985 5.272403 5.281507 4.281306 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142441 1.083569 41 H 8.239169 9.026522 8.651139 7.392616 6.419273 42 H 11.896393 12.887321 12.719955 11.529844 10.419501 43 H 11.021439 12.176229 12.282813 11.252785 9.998151 44 H 6.996832 8.149186 8.469556 7.717660 6.493492 45 H 5.341699 6.429158 6.724725 6.024372 4.851623 46 H 6.461643 7.448799 7.319179 6.159514 4.928028 47 H 6.817038 7.974619 8.117511 7.145029 5.828655 48 H 7.844138 8.946283 8.938126 7.824736 6.542651 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825211 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559804 5.492796 6.270261 7.037665 7.091118 33 H 3.049842 3.543616 3.918411 3.899888 3.445995 34 H 3.196770 3.609146 4.993486 5.876983 5.634934 35 H 2.758457 4.040160 4.998696 5.055750 4.099517 36 H 7.296781 8.316118 9.604949 10.031208 9.209441 37 H 8.304595 9.118376 10.487197 11.129013 10.480130 38 H 10.013832 10.597414 11.981597 12.807348 12.337619 39 H 8.131982 8.174689 9.462008 10.593022 10.567326 40 H 5.898317 6.137671 7.480722 8.486330 8.320403 41 H 2.146037 1.081635 2.145994 3.402900 3.867495 42 H 3.908190 3.404877 2.147695 1.083161 2.162224 43 H 3.410124 3.868860 3.377266 2.162204 1.083386 44 H 2.752663 3.992903 4.928460 4.987722 4.059042 45 H 3.461357 4.469137 5.690059 6.121646 5.430984 46 H 3.332393 3.678421 4.770649 5.476088 5.248252 47 H 4.010169 4.743000 5.666716 5.989909 5.425464 48 H 2.668745 3.205888 3.956660 4.270884 3.875542 31 32 33 34 35 31 C 0.000000 32 H 6.399872 0.000000 33 H 2.983884 4.162720 0.000000 34 H 4.434772 5.025348 4.939864 0.000000 35 H 2.823874 7.125632 4.717944 3.490889 0.000000 36 H 7.845964 8.835529 8.537850 5.235503 5.212381 37 H 9.101473 8.415099 9.218518 5.622220 6.806274 38 H 10.990923 9.137488 10.837009 6.999132 8.928239 39 H 9.422554 7.414314 9.463222 4.995960 8.072193 40 H 7.124770 6.525160 7.563367 2.752396 5.623869 41 H 3.367021 5.154736 4.126621 3.169563 4.522648 42 H 3.386795 7.796096 4.661887 6.930398 6.063034 43 H 2.135603 7.883674 3.961804 6.556504 4.572217 44 H 2.821672 5.161010 2.696181 3.633696 2.562633 45 H 4.113853 4.605386 3.796698 2.539879 3.070308 46 H 4.258920 7.389842 6.180196 2.647845 3.061402 47 H 4.432640 8.586483 6.758208 3.889009 2.512477 48 H 3.076705 7.833350 5.640774 3.742864 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726906 2.457380 0.000000 39 H 6.291865 4.957346 4.303482 0.000000 40 H 4.747487 4.298105 4.956560 2.472107 0.000000 41 H 8.219256 8.790051 10.064966 7.332763 5.455371 42 H 11.095133 12.212083 13.878711 11.571459 9.507757 43 H 9.719467 11.124036 13.085627 11.529184 9.238647 44 H 5.985764 7.000189 8.945370 8.242370 6.075970 45 H 4.836374 5.447364 7.241156 6.598940 4.561352 46 H 5.816681 6.899129 8.475739 6.380765 4.040682 47 H 5.393036 7.007449 8.908440 7.556038 5.157840 48 H 6.714302 8.125845 9.936782 8.085770 5.700225 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475716 5.984672 4.538837 0.000000 45 H 4.538500 7.176813 6.087542 1.771949 0.000000 46 H 3.518044 6.435957 6.082677 4.762077 4.411342 47 H 4.911884 6.909355 6.005880 4.906861 4.853029 48 H 3.563913 5.172112 4.573722 4.424104 4.756264 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319101 0.0729728 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4757658175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4333095669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000168 -0.000082 0.000078 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3663 3573. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3671 3559. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 0.000001816 0.000001361 2 9 0.000000377 0.000001907 0.000001326 3 9 -0.000001403 -0.000000634 -0.000000850 4 8 -0.000000283 -0.000000493 -0.000000002 5 7 0.000001620 -0.000000311 -0.000000368 6 7 0.000001662 -0.000001219 -0.000000314 7 7 0.000002135 -0.000001235 -0.000000513 8 7 -0.000000877 0.000000073 0.000000127 9 7 0.000000155 -0.000003316 -0.000001825 10 6 0.000002082 -0.000001885 -0.000000572 11 6 0.000001593 -0.000000648 0.000000424 12 6 0.000000816 -0.000000117 0.000000366 13 6 -0.000000174 0.000000763 0.000000270 14 6 -0.000000359 0.000001376 0.000000572 15 6 -0.000001612 0.000001386 0.000000457 16 6 0.000000357 0.000001466 0.000000528 17 6 0.000000195 0.000001031 0.000001331 18 6 0.000000087 0.000000572 -0.000000025 19 6 -0.000000443 -0.000002093 -0.000001912 20 6 -0.000000353 -0.000000465 0.000000102 21 6 0.000000682 -0.000000292 -0.000000487 22 6 0.000000489 -0.000001128 -0.000000631 23 6 -0.000000154 -0.000002019 -0.000000926 24 6 -0.000000728 -0.000001511 -0.000001437 25 6 -0.000000558 -0.000000956 -0.000000662 26 6 -0.000000178 0.000000383 0.000000452 27 6 -0.000000712 -0.000000179 -0.000000208 28 6 -0.000001452 0.000000074 -0.000000069 29 6 -0.000000546 0.000000872 0.000000161 30 6 -0.000000368 0.000001326 0.000000668 31 6 -0.000000284 0.000001249 0.000000652 32 1 0.000002330 -0.000002351 -0.000000977 33 1 0.000001920 -0.000000038 0.000000402 34 1 -0.000000311 -0.000000366 -0.000000315 35 1 -0.000000285 0.000001891 0.000001046 36 1 0.000000469 0.000001517 0.000001035 37 1 0.000000914 0.000000251 0.000000391 38 1 0.000000870 -0.000001077 -0.000000523 39 1 -0.000000900 -0.000002289 -0.000001658 40 1 -0.000000900 -0.000000910 -0.000000748 41 1 -0.000001206 -0.000000392 -0.000000685 42 1 -0.000000998 0.000000818 0.000000311 43 1 -0.000000158 0.000001919 0.000001170 44 1 0.000001303 0.000001008 0.000000860 45 1 0.000001298 0.000000139 0.000000362 46 1 -0.000002153 0.000000834 0.000000026 47 1 -0.000002087 0.000001834 0.000000790 48 1 -0.000001913 0.000001420 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 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 0.000000463 RMS 0.000000131 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 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 DE= -2.33D-09 DEPred=-2.22D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.99D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00126 0.00200 0.00235 0.00465 Eigenvalues --- 0.00587 0.00624 0.00791 0.00937 0.01154 Eigenvalues --- 0.01247 0.01403 0.01456 0.01642 0.01777 Eigenvalues --- 0.01846 0.01930 0.02002 0.02066 0.02122 Eigenvalues --- 0.02166 0.02191 0.02232 0.02266 0.02325 Eigenvalues --- 0.02356 0.02484 0.02576 0.02752 0.02880 Eigenvalues --- 0.02991 0.03139 0.03478 0.03631 0.04323 Eigenvalues --- 0.04536 0.04962 0.05014 0.05166 0.05347 Eigenvalues --- 0.05571 0.05616 0.05962 0.06239 0.06961 Eigenvalues --- 0.07722 0.07825 0.08176 0.09402 0.10858 Eigenvalues --- 0.11317 0.11570 0.12855 0.13197 0.13431 Eigenvalues --- 0.13618 0.14323 0.14481 0.14632 0.15271 Eigenvalues --- 0.15480 0.15521 0.15715 0.15876 0.16093 Eigenvalues --- 0.16726 0.17030 0.17416 0.19053 0.19200 Eigenvalues --- 0.19895 0.20159 0.20634 0.21146 0.21517 Eigenvalues --- 0.21934 0.22332 0.22641 0.22875 0.23482 Eigenvalues --- 0.23661 0.24476 0.25071 0.25281 0.25832 Eigenvalues --- 0.26820 0.27762 0.28614 0.29765 0.30041 Eigenvalues --- 0.30896 0.31483 0.32108 0.33203 0.33426 Eigenvalues --- 0.34184 0.34398 0.34468 0.34608 0.34892 Eigenvalues --- 0.35134 0.35283 0.35364 0.35488 0.35589 Eigenvalues --- 0.35768 0.35877 0.35960 0.36038 0.36330 Eigenvalues --- 0.37264 0.37507 0.37579 0.38297 0.39237 Eigenvalues --- 0.40360 0.40674 0.41355 0.42318 0.43179 Eigenvalues --- 0.43666 0.44320 0.44825 0.46289 0.46465 Eigenvalues --- 0.48213 0.48499 0.49083 0.50189 0.50579 Eigenvalues --- 0.50756 0.52330 0.53050 0.57238 0.58121 Eigenvalues --- 0.62469 0.63983 1.31662 Eigenvalue 1 is 1.02D-06 Eigenvector: D58 D61 D57 D59 D55 1 -0.22129 -0.20569 -0.20021 -0.19010 -0.18573 D60 D62 D34 D37 D54 1 -0.18461 -0.17450 0.17293 0.17041 -0.16465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 229 228 227 226 225 RFO step: Lambda=-7.77166116D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.84705 0.02620 0.02072 0.00452 0.10150 Iteration 1 RMS(Cart)= 0.00012857 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 3.27538 0.00000 0.00000 0.00001 0.00001 3.27539 R2 3.24657 0.00000 0.00000 -0.00002 -0.00002 3.24655 R3 2.55985 0.00000 0.00000 0.00001 0.00001 2.55985 R4 2.54148 0.00000 0.00000 -0.00001 -0.00001 2.54147 R5 2.65408 0.00000 0.00000 0.00001 0.00001 2.65409 R6 1.84111 0.00000 0.00000 0.00001 0.00001 1.84112 R7 2.55559 0.00000 0.00000 0.00001 0.00001 2.55559 R8 2.54012 0.00000 0.00000 0.00003 0.00003 2.54015 R9 2.73569 0.00000 0.00000 0.00001 0.00001 2.73571 R10 2.49454 0.00000 0.00000 0.00001 0.00001 2.49455 R11 2.56897 0.00000 0.00000 -0.00002 -0.00002 2.56895 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00001 0.00001 2.46224 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00002 0.00002 2.93581 R19 2.06049 0.00000 0.00000 -0.00002 -0.00002 2.06048 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00002 0.00002 2.88415 R23 2.90171 0.00000 0.00000 -0.00002 -0.00002 2.90169 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 -0.00001 -0.00001 2.06378 R26 2.06364 0.00000 0.00000 0.00001 0.00001 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 -0.00001 -0.00001 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78673 0.00000 0.00000 0.00001 0.00001 2.78674 R32 2.71258 0.00000 0.00000 -0.00001 -0.00001 2.71257 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00001 0.00001 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 -0.00001 -0.00001 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00001 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00001 0.00001 2.63381 R44 2.63595 0.00000 0.00000 0.00003 0.00003 2.63597 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 -0.00001 -0.00001 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00001 0.00001 1.56334 A2 1.86062 0.00000 0.00000 -0.00005 -0.00005 1.86057 A3 1.91279 0.00000 0.00000 -0.00001 -0.00001 1.91278 A4 2.11300 0.00000 0.00000 0.00001 0.00001 2.11300 A5 2.25552 0.00000 0.00000 0.00001 0.00001 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00001 0.00001 2.00894 A10 2.12277 0.00000 0.00000 -0.00001 -0.00001 2.12276 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 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 0.00002 0.00001 2.20987 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95449 A16 1.90063 0.00000 0.00000 -0.00002 -0.00002 1.90061 A17 1.86029 0.00000 0.00000 0.00004 0.00004 1.86033 A18 1.93134 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91788 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00001 0.00001 1.89710 A21 1.91353 0.00000 0.00000 -0.00002 -0.00002 1.91351 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86964 0.00000 0.00000 0.00001 0.00001 1.86966 A24 1.91501 0.00000 0.00000 0.00002 0.00002 1.91503 A25 1.90809 0.00000 0.00000 -0.00003 -0.00003 1.90807 A26 1.92754 0.00000 0.00000 0.00002 0.00002 1.92756 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92663 0.00000 0.00000 -0.00003 -0.00003 1.92659 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00004 0.00004 1.91487 A31 1.90222 0.00000 0.00000 0.00001 0.00001 1.90223 A32 1.88995 0.00000 0.00000 -0.00001 -0.00001 1.88993 A33 1.92286 0.00000 0.00000 0.00004 0.00004 1.92289 A34 1.92530 0.00000 0.00000 -0.00001 -0.00001 1.92530 A35 1.92877 0.00000 0.00000 -0.00001 -0.00001 1.92876 A36 1.89866 0.00000 0.00000 -0.00001 -0.00001 1.89866 A37 1.89668 0.00000 0.00000 -0.00001 -0.00001 1.89667 A38 1.89083 0.00000 0.00000 -0.00001 -0.00001 1.89082 A39 1.98478 0.00000 0.00000 -0.00001 -0.00001 1.98477 A40 2.14640 0.00000 0.00000 0.00002 0.00002 2.14642 A41 2.15192 0.00000 0.00000 -0.00001 -0.00001 2.15191 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00001 1.99295 A46 2.08175 0.00000 0.00000 -0.00002 -0.00002 2.08173 A47 2.20844 0.00000 0.00000 0.00002 0.00002 2.20846 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08793 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00002 0.00002 2.09187 A58 2.09285 0.00000 0.00000 -0.00003 -0.00003 2.09282 A59 2.09848 0.00000 0.00000 0.00001 0.00001 2.09849 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00001 0.00001 2.09926 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13975 A68 2.04377 0.00000 0.00000 -0.00001 -0.00001 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 -0.00001 -0.00001 2.06889 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00001 0.00001 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 -0.00001 -0.00001 2.11862 A78 2.08163 0.00000 0.00000 -0.00001 -0.00001 2.08163 A79 2.11828 0.00000 0.00000 0.00001 0.00001 2.11829 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 -0.00001 -0.00001 2.08376 A82 2.05170 0.00000 0.00000 0.00001 0.00001 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00002 0.00002 3.14152 A85 3.14189 0.00000 0.00000 0.00008 0.00008 3.14197 D1 0.00026 0.00000 0.00000 0.00001 0.00001 0.00027 D2 3.12762 0.00000 0.00000 0.00007 0.00008 3.12769 D3 0.00807 0.00000 0.00000 -0.00004 -0.00004 0.00803 D4 -3.11309 0.00000 0.00000 0.00001 0.00001 -3.11308 D5 1.26448 0.00000 0.00000 -0.00003 -0.00003 1.26446 D6 -0.84895 0.00000 0.00000 -0.00004 -0.00004 -0.84899 D7 -2.94999 0.00000 0.00000 -0.00007 -0.00006 -2.95005 D8 0.00508 0.00000 0.00000 -0.00003 -0.00003 0.00505 D9 3.08667 0.00000 0.00000 -0.00003 -0.00002 3.08664 D10 -0.00608 0.00000 0.00000 0.00003 0.00003 -0.00606 D11 -3.14014 0.00000 0.00000 -0.00001 -0.00001 -3.14015 D12 -3.08132 0.00000 0.00000 0.00002 0.00002 -3.08130 D13 0.06781 0.00000 0.00000 -0.00001 -0.00002 0.06780 D14 -1.58259 0.00000 -0.00001 0.00003 0.00002 -1.58256 D15 2.55898 0.00000 -0.00001 0.00006 0.00005 2.55903 D16 0.51528 0.00000 -0.00001 0.00004 0.00003 0.51531 D17 1.48601 0.00000 -0.00001 0.00003 0.00003 1.48604 D18 -0.65561 0.00000 -0.00001 0.00007 0.00006 -0.65555 D19 -2.69931 0.00000 -0.00001 0.00004 0.00004 -2.69927 D20 -0.00262 0.00000 0.00000 0.00003 0.00003 -0.00259 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00086 0.00000 0.00000 -0.00001 -0.00001 -0.00087 D23 -3.13534 0.00000 0.00000 0.00001 0.00002 -3.13532 D24 0.00412 0.00000 0.00000 -0.00001 -0.00001 0.00411 D25 3.13782 0.00000 0.00000 0.00003 0.00003 3.13785 D26 -0.00852 0.00000 0.00000 0.00002 0.00002 -0.00851 D27 -3.13584 0.00000 0.00000 -0.00005 -0.00005 -3.13588 D28 0.01515 0.00000 0.00000 -0.00004 -0.00004 0.01511 D29 -3.13630 0.00000 0.00000 -0.00004 -0.00005 -3.13635 D30 0.95273 0.00000 0.00000 -0.00007 -0.00007 0.95266 D31 3.07486 0.00000 0.00000 -0.00008 -0.00008 3.07478 D32 -1.09202 0.00000 0.00000 -0.00006 -0.00006 -1.09208 D33 3.07681 0.00000 0.00000 -0.00011 -0.00011 3.07670 D34 -1.08424 0.00000 0.00000 -0.00012 -0.00012 -1.08436 D35 1.03207 0.00000 0.00000 -0.00010 -0.00010 1.03197 D36 -1.11122 0.00000 0.00000 -0.00010 -0.00011 -1.11133 D37 1.01091 0.00000 0.00000 -0.00011 -0.00011 1.01080 D38 3.12722 0.00000 0.00000 -0.00009 -0.00009 3.12713 D39 -1.04233 0.00000 0.00000 0.00001 0.00001 -1.04232 D40 1.08946 0.00000 0.00000 0.00003 0.00003 1.08949 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00003 0.00003 3.12832 D43 -1.02310 0.00000 0.00000 0.00005 0.00005 -1.02305 D44 1.04003 0.00000 0.00000 0.00002 0.00002 1.04005 D45 1.02373 0.00000 0.00000 0.00004 0.00004 1.02376 D46 -3.12767 0.00000 0.00000 0.00006 0.00006 -3.12761 D47 -1.06454 0.00000 0.00000 0.00003 0.00003 -1.06452 D48 -0.02879 0.00000 0.00000 -0.00006 -0.00006 -0.02885 D49 -3.13849 0.00000 0.00000 -0.00004 -0.00004 -3.13853 D50 2.04345 0.00000 0.00000 -0.00010 -0.00010 2.04335 D51 -1.06625 0.00000 0.00000 -0.00007 -0.00007 -1.06633 D52 -2.13104 0.00000 0.00000 -0.00008 -0.00008 -2.13112 D53 1.04244 0.00000 0.00000 -0.00005 -0.00005 1.04239 D54 1.00705 0.00000 0.00000 0.00009 0.00009 1.00714 D55 3.10352 0.00000 0.00000 0.00010 0.00010 3.10362 D56 -1.08916 0.00000 0.00000 0.00008 0.00008 -1.08908 D57 -1.13153 0.00000 0.00000 0.00011 0.00011 -1.13142 D58 0.96493 0.00000 0.00000 0.00012 0.00012 0.96505 D59 3.05544 0.00000 0.00000 0.00011 0.00010 3.05554 D60 3.08502 0.00000 0.00000 0.00010 0.00010 3.08512 D61 -1.10170 0.00000 0.00000 0.00011 0.00011 -1.10159 D62 0.98881 0.00000 0.00000 0.00010 0.00009 0.98890 D63 2.36967 0.00000 -0.00001 -0.00007 -0.00008 2.36959 D64 -0.78751 0.00000 -0.00001 0.00000 -0.00001 -0.78752 D65 -1.76458 0.00000 -0.00001 -0.00007 -0.00008 -1.76466 D66 1.36143 0.00000 -0.00001 0.00000 -0.00001 1.36142 D67 0.30964 0.00000 -0.00001 -0.00005 -0.00006 0.30958 D68 -2.84754 0.00000 -0.00001 0.00002 0.00001 -2.84753 D69 -0.01466 0.00000 0.00000 0.00005 0.00005 -0.01460 D70 3.13764 0.00000 0.00000 0.00005 0.00005 3.13769 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 0.00004 0.00004 2.83200 D74 -0.30742 0.00000 0.00000 0.00000 0.00000 -0.30742 D75 -0.32083 0.00000 0.00000 0.00004 0.00004 -0.32079 D76 2.82298 0.00000 0.00000 0.00000 0.00000 2.82298 D77 3.13259 0.00000 0.00000 -0.00005 -0.00005 3.13254 D78 -0.02753 0.00000 0.00000 -0.00001 -0.00002 -0.02755 D79 -0.01120 0.00000 0.00000 -0.00001 -0.00002 -0.01121 D80 3.11186 0.00000 0.00000 0.00002 0.00002 3.11188 D81 -3.13623 0.00000 0.00000 0.00002 0.00003 -3.13621 D82 -0.00116 0.00000 0.00000 0.00001 0.00001 -0.00115 D83 0.00753 0.00000 0.00000 -0.00001 -0.00001 0.00752 D84 -3.14058 0.00000 0.00000 -0.00003 -0.00003 -3.14061 D85 0.00728 0.00000 0.00000 0.00003 0.00003 0.00730 D86 3.13921 0.00000 0.00000 0.00001 0.00001 3.13922 D87 -3.11603 0.00000 0.00000 -0.00001 -0.00001 -3.11604 D88 0.01590 0.00000 0.00000 -0.00003 -0.00003 0.01587 D89 3.13797 0.00000 0.00000 -0.00001 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00001 0.00001 -3.13155 D93 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 -0.00002 -0.00002 -0.00403 D96 3.14075 0.00000 0.00000 0.00000 -0.00001 3.14075 D97 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 D98 -3.13507 0.00000 0.00000 0.00005 0.00005 -3.13502 D99 3.13840 0.00000 0.00000 0.00001 0.00001 3.13842 D100 0.00335 0.00000 0.00000 0.00003 0.00003 0.00338 D101 -3.10966 0.00000 0.00000 -0.00001 -0.00001 -3.10967 D102 0.02721 0.00000 0.00000 -0.00003 -0.00003 0.02718 D103 0.00176 0.00000 0.00000 -0.00004 -0.00004 0.00172 D104 3.13863 0.00000 0.00000 -0.00005 -0.00005 3.13857 D105 -0.02214 0.00000 0.00000 0.00003 0.00003 -0.02211 D106 3.10872 0.00000 0.00000 -0.00001 -0.00001 3.10872 D107 -3.13280 0.00000 0.00000 0.00005 0.00006 -3.13274 D108 -0.00193 0.00000 0.00000 0.00002 0.00002 -0.00192 D109 3.13917 0.00000 0.00000 0.00003 0.00003 3.13919 D110 -0.00044 0.00000 0.00000 0.00003 0.00003 -0.00041 D111 0.00233 0.00000 0.00000 0.00004 0.00005 0.00238 D112 -3.13727 0.00000 0.00000 0.00005 0.00005 -3.13722 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 -0.00004 -0.00004 0.00059 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 -0.00004 -0.00004 3.14018 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00067 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14036 0.00000 0.00000 0.00002 0.00002 -3.14033 D120 0.00011 0.00000 0.00000 0.00002 0.00002 0.00014 D121 3.13176 0.00000 0.00000 -0.00003 -0.00003 3.13173 D122 0.00071 0.00000 0.00000 0.00001 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 -0.00003 -0.00003 -0.00876 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 0.000567 0.000006 NO RMS Displacement 0.000129 0.000004 NO Predicted change in Energy=-5.306231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992928 7.927844 6.677295 2 9 0 -2.007004 10.812338 2.835645 3 9 0 2.412194 9.469620 0.000022 4 8 0 1.072927 8.393374 4.471290 5 7 0 1.117285 11.169628 5.084497 6 7 0 2.151837 10.906381 5.914728 7 7 0 2.699723 12.550775 4.462463 8 7 0 -0.511449 7.358201 6.486208 9 7 0 3.789769 4.281546 11.978284 10 6 0 3.071604 11.759144 5.503171 11 6 0 1.464096 12.145322 4.227417 12 6 0 -0.104899 10.396114 5.145351 13 6 0 -0.064522 9.168994 4.193454 14 6 0 -1.365256 8.319441 4.372137 15 6 0 -1.373820 7.104258 3.433499 16 6 0 -1.499459 7.859336 5.800343 17 6 0 -2.209280 7.235885 8.040602 18 6 0 -0.890993 7.007202 7.765345 19 6 0 2.997819 4.744043 11.268222 20 6 0 0.109652 6.429024 8.681372 21 6 0 -0.108355 6.398541 10.064213 22 6 0 0.832855 5.843600 10.916305 23 6 0 2.017463 5.316056 10.389497 24 6 0 2.251174 5.348773 9.010395 25 6 0 1.300491 5.902513 8.167246 26 6 0 0.062490 9.652404 2.751388 27 6 0 1.188067 9.325554 1.997207 28 6 0 1.313374 9.799812 0.701656 29 6 0 0.353061 10.600381 0.105876 30 6 0 -0.775521 10.932647 0.846888 31 6 0 -0.899235 10.457770 2.141299 32 1 0 4.042706 11.816388 5.974224 33 1 0 0.794591 12.524808 3.469005 34 1 0 0.904474 7.946425 5.320452 35 1 0 -2.219838 8.957045 4.135818 36 1 0 -2.757779 7.022357 8.945851 37 1 0 -1.011473 6.825731 10.485873 38 1 0 0.658321 5.825464 11.985866 39 1 0 3.169831 4.940188 8.605251 40 1 0 1.475235 5.924117 7.098080 41 1 0 1.961397 8.705567 2.430230 42 1 0 0.485602 10.953972 -0.909329 43 1 0 -1.558843 11.555918 0.432564 44 1 0 -0.946160 11.045192 4.900696 45 1 0 -0.210382 10.061404 6.177641 46 1 0 -0.494726 6.482234 3.614676 47 1 0 -2.270500 6.502987 3.599808 48 1 0 -1.364979 7.426689 2.389937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904144 0.000000 3 F 8.728023 5.419683 0.000000 4 O 4.649124 4.244136 4.790008 0.000000 5 N 5.471747 3.866027 5.515315 2.843514 0.000000 6 N 5.993480 5.175476 6.092275 3.092372 1.352361 7 N 7.660499 5.274653 5.430429 4.464361 2.190572 8 N 2.553183 5.243506 7.421347 2.764367 4.375447 9 N 9.348847 12.642850 13.126026 8.980162 10.105055 10 C 7.268835 5.814154 5.996782 4.048196 2.083790 11 C 6.607124 3.970190 5.092066 3.780159 1.344189 12 C 4.096330 3.020925 5.802461 2.419215 1.447673 13 C 4.035528 2.884001 4.879484 1.404482 2.488606 14 C 2.848933 2.997863 5.891301 2.441318 3.846300 15 C 3.717797 3.808965 5.631838 2.953879 5.045654 16 C 1.733259 4.215122 7.178981 2.944274 4.279931 17 C 1.717998 6.318506 9.539315 4.985244 5.939606 18 C 2.539599 6.326648 8.790608 4.077898 5.342837 19 C 8.191596 11.531731 12.233003 7.951171 9.113891 20 C 3.986074 7.606983 9.482234 4.744614 6.035408 21 C 4.704332 8.679785 10.820011 6.054385 7.004501 22 C 6.078642 9.902031 11.610666 6.935215 7.903003 23 C 6.760614 10.171830 11.195941 6.737003 7.950952 24 C 6.292501 9.279556 9.909295 5.591184 7.112013 25 C 4.975476 7.966923 8.981296 4.462764 6.105686 26 C 5.265210 2.373889 3.622780 2.358856 2.976233 27 C 6.429428 3.622428 2.346910 2.646376 3.596802 28 C 7.599788 4.074804 1.344887 4.030636 4.596101 29 C 7.843574 3.614757 2.351565 4.944282 5.068999 30 C 6.923827 2.342259 3.608208 4.795931 4.647171 31 C 5.599940 1.354616 4.065350 3.685107 3.638064 32 H 8.069401 6.888961 6.622460 4.774455 3.125381 33 H 6.765390 3.344044 4.897414 4.260375 2.133181 34 H 4.126877 4.781676 5.735880 0.974277 3.238827 35 H 2.848865 2.275491 6.230831 3.357464 4.114839 36 H 2.453884 7.229262 10.618172 6.047784 6.864840 37 H 4.432390 8.683899 11.343046 6.555717 7.250924 38 H 6.777355 10.756366 12.649759 7.952038 8.740688 39 H 7.114963 9.724716 9.753959 5.780236 7.444096 40 H 4.914922 7.361320 7.989424 3.627548 5.630099 41 H 6.571739 4.511214 2.587065 2.247836 3.718770 42 H 8.877753 4.500886 2.596532 5.987710 6.030878 43 H 7.363165 2.555105 4.506536 5.765345 5.380647 44 H 4.130790 2.333248 6.146347 3.360542 2.075348 45 H 3.541792 3.867905 6.737291 2.709398 2.045928 46 H 4.208377 4.652276 5.517280 2.616062 5.170165 47 H 3.467427 4.384505 6.609613 3.938470 5.954739 48 H 4.613330 3.474691 4.914499 3.348119 5.237545 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473172 6.431950 0.000000 9 N 9.128963 11.227462 7.624249 0.000000 10 C 1.320058 1.359430 5.759594 9.917525 0.000000 11 C 2.203402 1.321519 5.649906 11.283779 2.088244 12 C 2.438272 3.602055 3.345459 9.962195 3.475061 13 C 3.300537 4.376054 2.955577 9.967260 4.273115 14 C 4.630528 5.868253 2.474321 10.036550 5.726824 15 C 5.748295 6.878740 3.182326 10.375148 6.761161 16 C 4.757051 6.436819 1.302962 8.885014 6.015931 17 C 6.083686 8.071520 2.305153 7.760286 7.401767 18 C 5.280833 7.384678 1.379654 6.862040 6.587910 19 C 8.206705 10.361095 6.482010 1.159860 9.080358 20 C 5.645491 7.872960 2.463307 5.387444 6.876357 21 C 6.530492 8.781508 3.726333 4.831221 7.723425 22 C 7.237904 9.493338 4.871030 3.508725 8.325123 23 C 7.161938 9.377439 5.079510 2.595288 8.154800 24 C 6.362392 8.529579 4.247518 3.509218 7.352998 25 C 5.553137 7.738388 2.868457 4.831982 6.673399 26 C 3.993063 4.275901 4.420594 11.308153 4.589710 27 C 4.332994 4.331817 5.187482 11.481845 4.664961 28 C 5.394779 4.861422 6.538539 12.796333 5.475847 29 C 6.088677 5.318901 7.208866 13.881380 6.153373 30 C 5.852616 5.269538 6.681940 13.747253 6.096264 31 C 4.873301 4.766652 5.351255 12.525924 5.363145 32 H 2.099295 2.151360 6.393582 9.637767 1.080836 33 H 3.231560 2.148757 6.123976 12.220077 3.147834 34 H 3.266561 5.015885 1.926093 8.129144 4.389380 35 H 5.106464 6.101120 3.316508 10.930688 6.141723 36 H 6.955407 8.969309 3.347929 7.718684 8.262620 37 H 6.895912 9.101130 4.065817 5.634899 8.114024 38 H 8.056366 10.295568 5.827854 3.491376 9.113606 39 H 6.623495 8.677829 4.887633 3.492203 7.492042 40 H 5.165372 7.235913 2.525450 5.645485 6.256169 41 H 4.125721 4.411430 4.937744 10.680834 4.472119 42 H 7.024696 6.025633 8.283577 14.883862 6.961025 43 H 6.651704 5.946865 7.440730 14.657004 6.869745 44 H 3.262685 3.968789 4.036920 10.875117 4.124940 45 H 2.522536 4.196131 2.737363 9.113474 3.756150 46 H 5.645141 6.910168 3.002215 9.651417 6.643109 47 H 6.656261 7.875470 3.486683 10.576413 7.732273 48 H 6.074571 6.861007 4.184811 11.331361 6.938708 11 12 13 14 15 11 C 0.000000 12 C 2.522712 0.000000 13 C 3.346095 1.553564 0.000000 14 C 4.760624 2.549300 1.563834 0.000000 15 C 5.839212 3.921341 2.560260 1.535508 0.000000 16 C 5.443016 2.968005 2.521179 1.506479 2.487544 17 C 7.220571 4.774720 4.810140 3.917156 4.684092 18 C 6.668108 4.355116 4.256149 3.668890 4.359751 19 C 10.329772 8.891699 8.888783 8.909315 9.277108 20 C 7.372130 5.318579 5.261101 4.931383 5.495161 21 C 8.340641 6.338439 6.491775 6.137539 6.787179 22 C 9.211482 7.410039 7.553824 7.334004 7.902598 23 C 9.215005 7.603452 7.587539 7.528063 7.942567 24 C 8.348021 6.779771 6.569586 6.589148 6.879250 25 C 7.383880 5.594588 5.322047 5.229780 5.568167 26 C 3.218354 2.512406 1.526228 2.538124 3.003549 27 C 3.605707 3.567727 2.533178 3.629327 3.682439 28 C 4.237349 4.702500 3.806466 4.779015 4.685082 29 C 4.539641 5.064362 4.351039 5.133837 5.126214 30 C 4.232545 4.383422 3.849090 4.427642 4.658871 31 C 3.575619 3.107910 2.563012 3.125102 3.625059 32 H 3.131894 4.461708 5.200880 6.636368 7.615656 33 H 1.080479 2.854918 3.538981 4.813076 5.838291 34 H 4.374773 2.655272 1.924514 2.487995 3.075786 35 H 4.872871 2.750099 2.166479 1.092106 2.154488 36 H 8.144484 5.732697 5.869154 4.953827 5.684019 37 H 8.578739 6.487733 6.781013 6.303499 7.067166 38 H 10.039094 8.262324 8.510193 8.263393 8.883011 39 H 8.601681 7.243058 6.914318 7.064391 7.216299 40 H 6.851585 5.129203 4.619191 4.608332 4.789467 41 H 3.912685 3.807809 2.725449 3.871268 3.833330 42 H 5.363108 6.108932 5.433892 6.185492 6.094088 43 H 4.887378 5.066504 4.698372 5.102205 5.371883 44 H 2.733665 1.090357 2.190342 2.807977 4.226881 45 H 3.309073 1.090312 2.180520 2.761886 4.198644 46 H 6.023537 4.220591 2.781859 2.169538 1.092037 47 H 6.795369 4.715397 3.510890 2.171512 1.092346 48 H 5.800474 4.242358 2.824800 2.173965 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.431316 0.000000 18 C 2.226566 1.365995 0.000000 19 C 7.734874 6.613674 5.702184 0.000000 20 C 3.596576 2.537529 1.474682 4.227584 0.000000 21 C 4.716957 3.034804 2.503555 3.719586 1.400252 22 C 5.972935 4.411656 3.775470 2.453557 2.420882 23 C 6.316435 5.202731 4.266763 1.435428 2.792156 24 C 5.538467 4.939366 3.764804 2.453765 2.421015 25 C 4.155852 3.756649 2.486858 3.720085 1.399871 26 C 3.866640 6.243099 5.748564 10.258881 6.749601 27 C 4.882258 7.240947 6.555049 10.498437 7.364166 28 C 6.137922 8.534808 7.909084 11.834293 8.745687 29 C 6.585751 8.991402 8.551378 12.879807 9.539319 30 C 5.874184 8.214087 7.955344 12.694137 9.079939 31 C 4.527773 6.848251 6.598210 11.451394 7.747335 32 H 6.812055 8.021114 7.118833 8.895857 7.198699 33 H 5.697757 7.608906 7.193310 11.234870 8.049627 34 H 2.452912 4.195181 3.175428 7.072009 3.772271 35 H 2.120036 4.267300 4.329109 9.790022 5.699077 36 H 3.489717 1.079778 2.208781 6.611432 2.940094 37 H 4.822931 2.753601 2.729234 4.584748 2.161138 38 H 6.859544 5.077158 4.648621 2.675394 3.403675 39 H 6.179903 5.875703 4.633388 2.675720 3.403987 40 H 3.778624 4.023025 2.686513 4.593575 2.150945 41 H 4.904212 7.143584 6.283631 9.740531 6.905678 42 H 7.650944 10.059216 9.629225 13.898461 10.611223 43 H 6.517768 8.773141 8.654855 13.585886 9.854530 44 H 3.356365 5.095616 4.951224 9.787995 6.059477 45 H 2.579375 3.930620 3.508872 8.030000 4.423265 46 H 2.771829 4.805882 4.202460 8.590457 5.102892 47 H 2.697507 4.501282 4.416896 9.468561 5.611853 48 H 3.440369 5.716579 5.412545 10.249612 6.538504 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407631 1.399688 0.000000 24 C 2.789251 2.426721 1.399147 0.000000 25 C 2.414410 2.789172 2.407568 1.386119 0.000000 26 C 8.005887 9.042473 8.998141 7.904856 6.702674 27 C 8.678981 9.581258 9.337800 8.132023 7.056857 28 C 10.062179 10.964560 10.698321 9.472400 8.421647 29 C 10.818357 11.820429 11.681061 10.510599 9.378341 30 C 10.293799 11.396422 11.419643 10.343277 9.121387 31 C 8.937304 10.064364 10.147764 9.122029 7.867731 32 H 7.956909 8.390561 8.114836 7.366001 6.877718 33 H 9.046725 10.005113 10.067509 9.182816 8.135367 34 H 5.091663 5.978342 5.818316 4.709254 3.526845 35 H 6.793392 8.061482 8.385704 7.534659 6.162410 36 H 2.942674 4.262020 5.272430 5.281539 4.281335 37 H 1.084394 2.133400 3.385685 3.873409 3.401990 38 H 2.146849 1.083860 2.157582 3.408495 3.873007 39 H 3.873224 3.408604 2.157026 1.083981 2.147638 40 H 3.395700 3.872723 3.390749 2.142441 1.083567 41 H 8.239171 9.026513 8.651119 7.392605 6.419288 42 H 11.896359 12.887285 12.719912 11.529806 10.419477 43 H 11.021394 12.176191 12.282767 11.252736 9.998104 44 H 6.996799 8.149172 8.469534 7.717627 6.493453 45 H 5.341574 6.429086 6.724682 6.024337 4.851560 46 H 6.461642 7.448766 7.319103 6.159423 4.927958 47 H 6.817207 7.974756 8.117593 7.145082 5.828725 48 H 7.844151 8.946262 8.938045 7.824626 6.542564 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405794 1.385307 0.000000 29 C 2.825212 2.428899 1.384943 0.000000 30 C 2.443032 2.785976 2.380734 1.390395 0.000000 31 C 1.394897 2.378972 2.720500 2.394062 1.384309 32 H 5.559823 5.492712 6.270232 7.037731 7.091254 33 H 3.049862 3.543479 3.918286 3.899873 3.446118 34 H 3.196779 3.609208 4.993549 5.877019 5.634952 35 H 2.758476 4.040207 4.998731 5.055768 4.099526 36 H 7.296741 8.316134 9.604962 10.031188 9.209392 37 H 8.304561 9.118363 10.487181 11.128983 10.480098 38 H 10.013794 10.597386 11.981567 12.807310 12.337587 39 H 8.131928 8.174660 9.461987 10.592986 10.567287 40 H 5.898279 6.137682 7.480738 8.486320 8.320377 41 H 2.146041 1.081634 2.145991 3.402894 3.867503 42 H 3.908190 3.404872 2.147688 1.083160 2.162218 43 H 3.410136 3.868869 3.377269 2.162210 1.083385 44 H 2.752592 3.992786 4.928327 4.987598 4.058958 45 H 3.461351 4.469135 5.690051 6.121625 5.430964 46 H 3.332526 3.678650 4.770874 5.476272 5.248397 47 H 4.010172 4.743090 5.666789 5.989931 5.425442 48 H 2.668730 3.205928 3.956714 4.270939 3.875591 31 32 33 34 35 31 C 0.000000 32 H 6.399996 0.000000 33 H 2.984041 4.162719 0.000000 34 H 4.434776 5.025190 4.939790 0.000000 35 H 2.823875 7.125661 4.718088 3.490851 0.000000 36 H 7.845901 8.835152 8.537690 5.235410 5.212371 37 H 9.101440 8.414652 9.218339 5.622132 6.806309 38 H 10.990893 9.137017 10.836822 6.999058 8.928262 39 H 9.422509 7.413929 9.463046 4.995918 8.072144 40 H 7.124731 6.524862 7.563238 2.752354 5.623807 41 H 3.367034 5.154507 4.126390 3.169664 4.522720 42 H 3.386787 7.796156 4.661847 6.930438 6.063055 43 H 2.135600 7.883856 3.961992 6.556510 4.572215 44 H 2.821620 5.161007 2.696149 3.633649 2.562744 45 H 4.113840 4.605443 3.796715 2.539845 3.070271 46 H 4.259031 7.389787 6.180312 2.647884 3.061419 47 H 4.432598 8.586423 6.758271 3.889035 2.512424 48 H 3.076717 7.833239 5.640830 3.742789 2.474040 36 37 38 39 40 36 H 0.000000 37 H 2.336647 0.000000 38 H 4.726943 2.457382 0.000000 39 H 6.291899 4.957349 4.303482 0.000000 40 H 4.747504 4.298111 4.956565 2.472112 0.000000 41 H 8.219315 8.790058 10.064948 7.332753 5.455422 42 H 11.095120 12.212053 13.878670 11.571426 9.507755 43 H 9.719397 11.123997 13.085592 11.529139 9.238610 44 H 5.985687 7.000165 8.945365 8.242341 6.075941 45 H 4.836117 5.447218 7.241085 6.598937 4.561321 46 H 5.816748 6.899156 8.475711 6.380652 4.040587 47 H 5.393270 7.007653 8.908592 7.556057 5.157860 48 H 6.714416 8.125903 9.936776 8.085624 5.700100 41 42 43 44 45 41 H 0.000000 42 H 4.287884 0.000000 43 H 4.950481 2.518486 0.000000 44 H 4.475594 5.984535 4.538770 0.000000 45 H 4.538502 7.176783 6.087514 1.771947 0.000000 46 H 3.518333 6.436156 6.082799 4.762166 4.411359 47 H 4.912049 6.909391 6.005831 4.906915 4.853003 48 H 3.563978 5.172189 4.573776 4.424126 4.756209 46 47 48 46 H 0.000000 47 H 1.775957 0.000000 48 H 1.774633 1.771152 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319114 0.0729745 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 3126.4840307191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4415743941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000026 0.000033 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 3090 1622. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3634 726. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738101 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001600 0.000006496 -0.000004558 2 9 0.000001596 0.000000223 -0.000001502 3 9 0.000002253 -0.000000249 -0.000003349 4 8 -0.000006017 -0.000000001 -0.000002121 5 7 0.000005683 0.000007934 -0.000001500 6 7 0.000001303 -0.000002390 -0.000005614 7 7 -0.000001504 0.000002232 -0.000005904 8 7 -0.000011676 -0.000000900 0.000000381 9 7 0.000001596 -0.000000635 -0.000000684 10 6 0.000001211 -0.000005968 0.000009086 11 6 -0.000005131 -0.000013937 0.000004336 12 6 0.000005319 -0.000000963 -0.000006132 13 6 0.000008452 0.000010086 -0.000004576 14 6 0.000003815 0.000005106 0.000004825 15 6 -0.000002124 -0.000003928 0.000000269 16 6 0.000002743 -0.000003784 0.000008596 17 6 0.000005524 -0.000004510 0.000000602 18 6 0.000007297 0.000003204 -0.000001310 19 6 -0.000000487 -0.000009267 0.000002392 20 6 -0.000000824 -0.000002539 -0.000001059 21 6 0.000002763 -0.000003724 -0.000002875 22 6 0.000000628 0.000001568 -0.000002615 23 6 0.000002584 0.000001473 -0.000006012 24 6 -0.000004472 -0.000000734 -0.000001072 25 6 -0.000004967 0.000000646 0.000002659 26 6 -0.000005529 0.000003667 -0.000002344 27 6 -0.000005957 -0.000000785 0.000005039 28 6 -0.000001417 -0.000001302 0.000003038 29 6 -0.000002671 0.000004629 -0.000002356 30 6 -0.000000498 -0.000000262 0.000003459 31 6 0.000006350 -0.000003418 0.000009149 32 1 0.000003486 -0.000002268 -0.000000801 33 1 0.000003115 0.000000661 0.000001304 34 1 0.000005069 -0.000002592 -0.000001834 35 1 -0.000001941 0.000003552 -0.000001167 36 1 0.000000062 0.000001105 0.000001810 37 1 -0.000000791 0.000001727 0.000001118 38 1 0.000000466 -0.000001375 0.000000758 39 1 -0.000001069 -0.000002516 -0.000001785 40 1 -0.000000442 0.000000326 -0.000001284 41 1 -0.000001622 -0.000002830 -0.000000256 42 1 -0.000001207 -0.000000115 -0.000001247 43 1 0.000000233 0.000002301 0.000000547 44 1 -0.000005330 0.000003769 0.000001333 45 1 0.000004144 0.000002940 0.000002441 46 1 -0.000003298 0.000004342 0.000001516 47 1 -0.000002885 0.000000866 0.000001048 48 1 -0.000002230 0.000002139 -0.000001752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013937 RMS 0.000003878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013512 RMS 0.000002525 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 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 DE= 4.38D-09 DEPred=-5.31D-11 R=-8.25D+01 Trust test=-8.25D+01 RLast= 5.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00006 0.00164 0.00185 0.00323 0.00456 Eigenvalues --- 0.00544 0.00687 0.00832 0.00925 0.01225 Eigenvalues --- 0.01314 0.01364 0.01588 0.01647 0.01803 Eigenvalues --- 0.01898 0.01935 0.01983 0.02037 0.02137 Eigenvalues --- 0.02164 0.02183 0.02200 0.02298 0.02324 Eigenvalues --- 0.02389 0.02507 0.02596 0.02713 0.02835 Eigenvalues --- 0.03006 0.03217 0.03331 0.03994 0.04146 Eigenvalues --- 0.04418 0.04806 0.05058 0.05073 0.05257 Eigenvalues --- 0.05499 0.05594 0.05925 0.06022 0.06936 Eigenvalues --- 0.07429 0.07855 0.08063 0.08805 0.10260 Eigenvalues --- 0.11142 0.11998 0.12608 0.13107 0.13284 Eigenvalues --- 0.13634 0.14184 0.14468 0.14704 0.15034 Eigenvalues --- 0.15417 0.15497 0.15657 0.15821 0.16148 Eigenvalues --- 0.16578 0.16919 0.18082 0.18814 0.19571 Eigenvalues --- 0.19778 0.19869 0.20372 0.21067 0.21681 Eigenvalues --- 0.21915 0.22095 0.22565 0.22649 0.23122 Eigenvalues --- 0.23714 0.23918 0.24709 0.24956 0.25400 Eigenvalues --- 0.26147 0.26992 0.28569 0.29395 0.29755 Eigenvalues --- 0.30497 0.30703 0.31958 0.32813 0.33191 Eigenvalues --- 0.33942 0.34118 0.34523 0.34690 0.34854 Eigenvalues --- 0.34989 0.35334 0.35358 0.35408 0.35531 Eigenvalues --- 0.35720 0.35805 0.35863 0.35986 0.36135 Eigenvalues --- 0.36658 0.36985 0.37364 0.38306 0.39722 Eigenvalues --- 0.40117 0.40678 0.40785 0.42381 0.42983 Eigenvalues --- 0.43593 0.44032 0.44586 0.45135 0.46221 Eigenvalues --- 0.46819 0.48202 0.48919 0.49565 0.50239 Eigenvalues --- 0.50661 0.51256 0.51851 0.54500 0.57962 Eigenvalues --- 0.60565 0.62838 1.27743 Eigenvalue 1 is 6.18D-05 Eigenvector: D16 D19 D15 D18 D74 1 -0.34141 -0.31823 -0.31386 -0.29069 0.28086 D76 D14 D17 D73 D75 1 0.27381 -0.26097 -0.23780 0.17235 0.16531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 230 229 228 227 226 RFO step: Lambda=-3.03679533D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00660 0.87818 0.07697 0.03328 0.00496 Iteration 1 RMS(Cart)= 0.00012229 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 3.27539 0.00000 -0.00001 0.00000 0.00000 3.27538 R2 3.24655 0.00000 0.00002 0.00000 0.00002 3.24657 R3 2.55985 0.00000 -0.00001 0.00000 0.00000 2.55985 R4 2.54147 0.00000 0.00001 0.00000 0.00001 2.54148 R5 2.65409 0.00000 -0.00001 0.00000 -0.00001 2.65408 R6 1.84112 0.00000 -0.00001 0.00000 -0.00001 1.84111 R7 2.55559 0.00000 -0.00001 0.00000 -0.00001 2.55559 R8 2.54015 -0.00001 -0.00003 -0.00001 -0.00004 2.54011 R9 2.73571 -0.00001 -0.00001 0.00001 -0.00001 2.73570 R10 2.49455 0.00000 -0.00001 0.00000 0.00000 2.49455 R11 2.56895 0.00001 0.00002 0.00001 0.00003 2.56898 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46224 -0.00001 -0.00001 0.00000 -0.00001 2.46223 R14 2.60717 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04248 0.00000 0.00000 0.00001 0.00001 2.04249 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93581 0.00000 -0.00002 0.00000 -0.00002 2.93579 R19 2.06048 0.00001 0.00002 0.00000 0.00002 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 -0.00001 -0.00001 2.95521 R22 2.88415 -0.00001 -0.00002 -0.00001 -0.00003 2.88412 R23 2.90169 0.00000 0.00002 0.00000 0.00002 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00001 2.84684 R25 2.06378 0.00000 0.00001 0.00000 0.00001 2.06379 R26 2.06365 0.00000 -0.00001 0.00000 -0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00001 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78674 0.00000 -0.00001 0.00001 0.00000 2.78674 R32 2.71257 0.00001 0.00001 0.00000 0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64537 -0.00001 -0.00001 0.00001 -0.00001 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00001 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 -0.00001 0.00001 0.00001 2.64401 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 -0.00001 -0.00001 -0.00001 2.63380 R44 2.63597 -0.00001 -0.00003 0.00000 -0.00003 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00001 0.00000 0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56334 0.00000 -0.00001 0.00000 -0.00001 1.56333 A2 1.86057 0.00001 0.00005 0.00000 0.00005 1.86062 A3 1.91278 0.00001 0.00001 0.00001 0.00002 1.91280 A4 2.11300 0.00000 -0.00001 -0.00001 -0.00002 2.11299 A5 2.25552 0.00000 -0.00001 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 -0.00001 -0.00001 1.78837 A7 1.78572 0.00000 0.00000 0.00000 -0.00001 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00894 0.00000 -0.00001 0.00000 -0.00001 2.00893 A10 2.12276 0.00000 0.00001 0.00000 0.00001 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00001 0.00001 0.00002 2.14438 A14 2.20987 0.00000 -0.00002 -0.00001 -0.00002 2.20984 A15 1.95449 0.00000 0.00001 0.00000 0.00001 1.95449 A16 1.90061 0.00000 0.00002 0.00000 0.00003 1.90064 A17 1.86033 0.00000 -0.00004 0.00000 -0.00004 1.86029 A18 1.93133 0.00000 0.00001 0.00001 0.00002 1.93135 A19 1.91787 0.00000 0.00001 -0.00001 -0.00001 1.91786 A20 1.89710 0.00000 -0.00001 0.00000 -0.00001 1.89709 A21 1.91351 0.00000 0.00002 -0.00002 0.00000 1.91351 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86966 0.00000 -0.00001 0.00000 -0.00002 1.86964 A24 1.91503 0.00000 -0.00002 0.00001 -0.00001 1.91501 A25 1.90807 0.00000 0.00003 0.00000 0.00003 1.90810 A26 1.92756 0.00000 -0.00002 0.00000 -0.00001 1.92755 A27 1.94412 0.00000 0.00000 0.00000 0.00001 1.94413 A28 1.92659 0.00001 0.00003 0.00000 0.00003 1.92662 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91487 -0.00001 -0.00003 0.00000 -0.00004 1.91483 A31 1.90223 0.00000 -0.00001 0.00000 -0.00001 1.90222 A32 1.88993 0.00000 0.00001 0.00000 0.00002 1.88995 A33 1.92289 0.00000 -0.00004 0.00000 -0.00004 1.92285 A34 1.92530 0.00000 0.00001 0.00000 0.00001 1.92530 A35 1.92876 0.00000 0.00001 0.00000 0.00001 1.92878 A36 1.89866 0.00000 0.00001 0.00000 0.00000 1.89866 A37 1.89667 0.00000 0.00001 0.00000 0.00001 1.89668 A38 1.89082 0.00000 0.00001 0.00000 0.00001 1.89083 A39 1.98477 0.00000 0.00001 0.00000 0.00001 1.98477 A40 2.14642 0.00000 -0.00002 0.00000 -0.00002 2.14640 A41 2.15191 0.00000 0.00001 0.00000 0.00001 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 -0.00001 0.00000 0.00000 1.99295 A46 2.08173 0.00001 0.00002 0.00000 0.00002 2.08175 A47 2.20846 0.00000 -0.00002 0.00000 -0.00002 2.20844 A48 2.11336 0.00000 0.00000 0.00000 -0.00001 2.11336 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08793 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 -0.00001 -0.00001 2.09920 A56 2.09600 0.00000 0.00000 0.00001 0.00000 2.09600 A57 2.09187 0.00000 -0.00002 0.00000 -0.00002 2.09185 A58 2.09282 0.00001 0.00003 0.00000 0.00003 2.09285 A59 2.09849 0.00000 -0.00001 0.00000 -0.00001 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09926 -0.00001 -0.00001 0.00001 -0.00001 2.09925 A67 2.13975 0.00000 0.00001 -0.00001 0.00000 2.13975 A68 2.04376 0.00000 0.00001 0.00000 0.00001 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08885 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06889 0.00000 0.00001 0.00000 0.00001 2.06890 A73 2.07604 0.00000 0.00000 0.00000 -0.00001 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 -0.00001 0.00000 -0.00001 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00001 0.00000 0.00001 2.11862 A78 2.08163 0.00000 0.00001 0.00000 0.00001 2.08163 A79 2.11829 0.00000 -0.00001 0.00000 -0.00001 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00001 0.00000 0.00001 2.08376 A82 2.05170 0.00000 -0.00001 0.00000 -0.00001 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14152 0.00000 -0.00002 0.00003 0.00001 3.14153 A85 3.14197 -0.00001 -0.00008 0.00003 -0.00005 3.14191 D1 0.00027 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12769 0.00000 -0.00007 0.00000 -0.00008 3.12762 D3 0.00803 0.00000 0.00004 0.00001 0.00004 0.00807 D4 -3.11308 0.00000 -0.00001 0.00000 0.00000 -3.11309 D5 1.26446 0.00000 0.00004 -0.00001 0.00004 1.26449 D6 -0.84899 0.00000 0.00005 0.00000 0.00005 -0.84894 D7 -2.95005 0.00000 0.00008 -0.00001 0.00007 -2.94998 D8 0.00505 0.00000 0.00003 0.00000 0.00003 0.00508 D9 3.08664 0.00000 0.00003 0.00001 0.00004 3.08668 D10 -0.00606 0.00000 -0.00003 0.00001 -0.00002 -0.00608 D11 -3.14015 0.00000 0.00001 -0.00001 0.00000 -3.14015 D12 -3.08130 0.00000 -0.00003 0.00000 -0.00003 -3.08132 D13 0.06780 0.00000 0.00001 -0.00002 -0.00001 0.06779 D14 -1.58256 0.00000 -0.00003 -0.00006 -0.00009 -1.58265 D15 2.55903 0.00000 -0.00006 -0.00007 -0.00013 2.55890 D16 0.51531 0.00000 -0.00004 -0.00008 -0.00012 0.51519 D17 1.48604 0.00000 -0.00003 -0.00005 -0.00008 1.48596 D18 -0.65555 0.00000 -0.00007 -0.00006 -0.00013 -0.65568 D19 -2.69927 0.00000 -0.00004 -0.00007 -0.00011 -2.69938 D20 -0.00259 0.00000 -0.00003 -0.00001 -0.00003 -0.00263 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00087 0.00000 0.00001 0.00001 0.00002 -0.00084 D23 -3.13532 0.00000 -0.00001 0.00000 -0.00001 -3.13533 D24 0.00411 0.00000 0.00001 -0.00001 0.00000 0.00411 D25 3.13785 0.00000 -0.00003 0.00001 -0.00002 3.13783 D26 -0.00851 0.00000 -0.00001 -0.00001 -0.00002 -0.00853 D27 -3.13588 0.00000 0.00004 0.00000 0.00004 -3.13584 D28 0.01511 0.00000 0.00004 0.00001 0.00006 0.01516 D29 -3.13635 0.00000 0.00004 0.00002 0.00006 -3.13629 D30 0.95266 0.00000 0.00007 -0.00003 0.00004 0.95270 D31 3.07478 0.00000 0.00008 -0.00003 0.00005 3.07483 D32 -1.09208 0.00000 0.00006 -0.00002 0.00004 -1.09203 D33 3.07670 0.00000 0.00011 -0.00002 0.00009 3.07680 D34 -1.08436 0.00000 0.00012 -0.00002 0.00010 -1.08426 D35 1.03197 0.00000 0.00010 -0.00001 0.00009 1.03207 D36 -1.11133 0.00000 0.00010 -0.00001 0.00009 -1.11123 D37 1.01080 0.00000 0.00011 -0.00002 0.00010 1.01089 D38 3.12713 0.00000 0.00009 0.00000 0.00009 3.12722 D39 -1.04232 0.00000 -0.00001 0.00000 -0.00001 -1.04233 D40 1.08949 0.00000 -0.00003 -0.00001 -0.00004 1.08945 D41 -3.13060 0.00000 0.00000 -0.00001 -0.00001 -3.13060 D42 3.12832 0.00000 -0.00003 0.00001 -0.00001 3.12831 D43 -1.02305 0.00000 -0.00005 0.00001 -0.00004 -1.02309 D44 1.04005 0.00000 -0.00002 0.00001 -0.00001 1.04004 D45 1.02376 0.00000 -0.00003 0.00000 -0.00004 1.02373 D46 -3.12761 0.00000 -0.00005 0.00000 -0.00006 -3.12767 D47 -1.06452 0.00000 -0.00002 0.00000 -0.00003 -1.06454 D48 -0.02885 0.00000 0.00006 0.00001 0.00007 -0.02878 D49 -3.13853 0.00000 0.00004 0.00002 0.00005 -3.13848 D50 2.04335 0.00000 0.00010 -0.00001 0.00009 2.04344 D51 -1.06633 0.00000 0.00007 0.00000 0.00007 -1.06626 D52 -2.13112 0.00000 0.00007 0.00001 0.00008 -2.13104 D53 1.04239 0.00000 0.00005 0.00001 0.00006 1.04245 D54 1.00714 0.00000 -0.00010 0.00000 -0.00009 1.00705 D55 3.10362 0.00000 -0.00011 0.00000 -0.00011 3.10351 D56 -1.08908 0.00000 -0.00009 0.00000 -0.00009 -1.08917 D57 -1.13142 0.00000 -0.00012 0.00001 -0.00011 -1.13153 D58 0.96505 0.00000 -0.00013 0.00000 -0.00013 0.96493 D59 3.05554 0.00000 -0.00011 0.00000 -0.00011 3.05543 D60 3.08512 0.00000 -0.00011 0.00001 -0.00010 3.08502 D61 -1.10159 0.00000 -0.00012 0.00000 -0.00012 -1.10171 D62 0.98890 0.00000 -0.00010 0.00000 -0.00010 0.98880 D63 2.36959 0.00000 0.00005 0.00003 0.00008 2.36967 D64 -0.78752 0.00000 -0.00002 0.00002 0.00001 -0.78751 D65 -1.76466 0.00000 0.00005 0.00003 0.00008 -1.76458 D66 1.36142 0.00000 -0.00001 0.00002 0.00001 1.36143 D67 0.30958 0.00000 0.00003 0.00003 0.00006 0.30964 D68 -2.84753 0.00000 -0.00003 0.00002 -0.00001 -2.84754 D69 -0.01460 0.00000 -0.00005 -0.00001 -0.00006 -0.01467 D70 3.13769 0.00000 -0.00005 -0.00002 -0.00007 3.13763 D71 3.10445 0.00000 0.00000 -0.00001 -0.00001 3.10444 D72 -0.02644 0.00000 0.00000 -0.00002 -0.00002 -0.02645 D73 2.83200 0.00000 -0.00003 0.00004 0.00000 2.83200 D74 -0.30742 0.00000 0.00000 0.00007 0.00007 -0.30735 D75 -0.32079 0.00000 -0.00004 0.00005 0.00001 -0.32078 D76 2.82298 0.00000 0.00000 0.00008 0.00007 2.82305 D77 3.13254 0.00000 0.00005 0.00002 0.00007 3.13261 D78 -0.02755 0.00000 0.00001 0.00003 0.00004 -0.02751 D79 -0.01121 0.00000 0.00001 -0.00001 0.00001 -0.01121 D80 3.11188 0.00000 -0.00002 0.00000 -0.00002 3.11186 D81 -3.13621 0.00000 -0.00002 -0.00002 -0.00004 -3.13625 D82 -0.00115 0.00000 0.00000 -0.00002 -0.00002 -0.00117 D83 0.00752 0.00000 0.00001 0.00000 0.00002 0.00754 D84 -3.14061 0.00000 0.00003 0.00001 0.00004 -3.14057 D85 0.00730 0.00000 -0.00003 0.00000 -0.00003 0.00728 D86 3.13922 0.00000 -0.00001 0.00001 0.00000 3.13922 D87 -3.11604 0.00000 0.00001 -0.00001 0.00000 -3.11604 D88 0.01587 0.00000 0.00002 0.00000 0.00003 0.01590 D89 3.13796 0.00000 0.00001 0.00000 0.00001 3.13797 D90 0.00039 0.00000 0.00001 0.00001 0.00002 0.00041 D91 0.00602 0.00000 0.00000 -0.00001 -0.00001 0.00601 D92 -3.13155 0.00000 -0.00001 0.00000 0.00000 -3.13155 D93 3.14159 0.00000 0.00002 0.00000 0.00001 -3.14158 D94 0.00318 0.00000 0.00000 -0.00001 -0.00001 0.00317 D95 -0.00403 0.00000 0.00002 -0.00001 0.00000 -0.00402 D96 3.14075 0.00000 0.00000 -0.00002 -0.00001 3.14073 D97 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00001 D98 -3.13502 0.00000 -0.00005 0.00000 -0.00005 -3.13507 D99 3.13842 0.00000 -0.00001 0.00001 -0.00001 3.13841 D100 0.00338 0.00000 -0.00003 0.00000 -0.00003 0.00335 D101 -3.10967 0.00000 0.00001 0.00001 0.00002 -3.10964 D102 0.02718 0.00000 0.00003 0.00001 0.00004 0.02722 D103 0.00172 0.00000 0.00004 0.00001 0.00004 0.00177 D104 3.13857 0.00000 0.00005 0.00001 0.00006 3.13863 D105 -0.02211 0.00000 -0.00003 -0.00001 -0.00004 -0.02215 D106 3.10872 0.00000 0.00000 -0.00002 -0.00001 3.10871 D107 -3.13274 0.00000 -0.00006 -0.00001 -0.00006 -3.13281 D108 -0.00192 0.00000 -0.00002 -0.00001 -0.00003 -0.00195 D109 3.13919 0.00000 -0.00003 0.00001 -0.00002 3.13917 D110 -0.00041 0.00000 -0.00003 0.00000 -0.00003 -0.00043 D111 0.00238 0.00000 -0.00004 0.00000 -0.00004 0.00234 D112 -3.13722 0.00000 -0.00004 0.00000 -0.00004 -3.13727 D113 -3.14042 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D114 0.00059 0.00000 0.00004 0.00000 0.00003 0.00062 D115 -0.00083 0.00000 0.00000 -0.00001 0.00000 -0.00084 D116 3.14018 0.00000 0.00004 0.00000 0.00004 3.14022 D117 0.00067 0.00000 0.00001 0.00000 0.00002 0.00069 D118 3.14115 0.00000 0.00001 0.00001 0.00002 3.14116 D119 -3.14033 0.00000 -0.00002 0.00000 -0.00002 -3.14036 D120 0.00014 0.00000 -0.00002 0.00000 -0.00002 0.00012 D121 3.13173 0.00000 0.00003 0.00000 0.00003 3.13176 D122 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00876 0.00000 0.00003 0.00000 0.00003 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000533 0.000006 NO RMS Displacement 0.000122 0.000004 NO Predicted change in Energy=-4.334327D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992929 7.927815 6.677299 2 9 0 -2.006915 10.812473 2.835694 3 9 0 2.412093 9.469380 -0.000045 4 8 0 1.072944 8.393415 4.471280 5 7 0 1.117333 11.169694 5.084454 6 7 0 2.151878 10.906511 5.914708 7 7 0 2.699721 12.550840 4.462347 8 7 0 -0.511448 7.358183 6.486208 9 7 0 3.789774 4.281690 11.978416 10 6 0 3.071619 11.759289 5.503129 11 6 0 1.464112 12.145323 4.227318 12 6 0 -0.104834 10.396164 5.145364 13 6 0 -0.064494 9.169055 4.193470 14 6 0 -1.365246 8.319541 4.372183 15 6 0 -1.373884 7.104355 3.433534 16 6 0 -1.499441 7.859378 5.800375 17 6 0 -2.209301 7.235710 8.040556 18 6 0 -0.891001 7.007095 7.765313 19 6 0 2.997807 4.744092 11.268310 20 6 0 0.109626 6.428907 8.681351 21 6 0 -0.108445 6.398345 10.064178 22 6 0 0.832780 5.843472 10.916294 23 6 0 2.017460 5.316044 10.389525 24 6 0 2.251229 5.348837 9.010432 25 6 0 1.300541 5.902537 8.167264 26 6 0 0.062496 9.652417 2.751401 27 6 0 1.188006 9.325437 1.997186 28 6 0 1.313321 9.799675 0.701627 29 6 0 0.353060 10.600327 0.105866 30 6 0 -0.775470 10.932685 0.846916 31 6 0 -0.899177 10.457836 2.141339 32 1 0 4.042720 11.816597 5.974186 33 1 0 0.794617 12.524752 3.468878 34 1 0 0.904529 7.946420 5.320422 35 1 0 -2.219814 8.957178 4.135884 36 1 0 -2.757813 7.022098 8.945777 37 1 0 -1.011618 6.825449 10.485814 38 1 0 0.658189 5.825282 11.985847 39 1 0 3.169943 4.940356 8.605309 40 1 0 1.475353 5.924237 7.098111 41 1 0 1.961273 8.705353 2.430180 42 1 0 0.485587 10.953875 -0.909358 43 1 0 -1.558758 11.556008 0.432606 44 1 0 -0.946148 11.045226 4.900799 45 1 0 -0.210210 10.061443 6.177662 46 1 0 -0.494747 6.482381 3.614642 47 1 0 -2.270523 6.503049 3.599943 48 1 0 -1.365159 7.426779 2.389966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904223 0.000000 3 F 8.727978 5.419681 0.000000 4 O 4.649153 4.244116 4.789965 0.000000 5 N 5.471854 3.865935 5.515396 2.843532 0.000000 6 N 5.993598 5.175397 6.092401 3.092447 1.352358 7 N 7.660590 5.274499 5.430567 4.464377 2.190555 8 N 2.553183 5.243548 7.421301 2.764406 4.375553 9 N 9.348857 12.642867 13.126067 8.980230 10.105111 10 C 7.268948 5.814050 5.996964 4.048273 2.083781 11 C 6.607192 3.970030 5.092144 3.780124 1.344168 12 C 4.096421 3.020894 5.802506 2.419205 1.447671 13 C 4.035569 2.883987 4.879471 1.404479 2.488599 14 C 2.848922 2.997874 5.891247 2.441321 3.846284 15 C 3.717715 3.808973 5.631733 2.953906 5.045659 16 C 1.733258 4.215167 7.178933 2.944292 4.279981 17 C 1.718008 6.318606 9.539278 4.985293 5.939804 18 C 2.539606 6.326713 8.790566 4.077943 5.342999 19 C 8.191605 11.531761 12.233038 7.951243 9.113980 20 C 3.986075 7.607043 9.482218 4.744678 6.035578 21 C 4.704304 8.679844 10.820025 6.054460 7.004710 22 C 6.078620 9.902068 11.610680 6.935279 7.903163 23 C 6.760619 10.171858 11.195941 6.737058 7.951053 24 C 6.292521 9.279574 9.909261 5.591218 7.112061 25 C 4.975503 7.966955 8.981250 4.462799 6.105754 26 C 5.265220 2.373878 3.622784 2.358829 2.976230 27 C 6.429387 3.622415 2.346921 2.646327 3.596874 28 C 7.599756 4.074797 1.344893 4.030587 4.596143 29 C 7.843576 3.614754 2.351569 4.944243 5.068987 30 C 6.923852 2.342252 3.608208 4.795888 4.647107 31 C 5.599977 1.354614 4.065351 3.685068 3.637991 32 H 8.069532 6.888867 6.622673 4.774564 3.125380 33 H 6.765449 3.343861 4.897443 4.260307 2.133169 34 H 4.126940 4.781699 5.735811 0.974275 3.238899 35 H 2.848874 2.275508 6.230796 3.357466 4.114798 36 H 2.453894 7.229378 10.618137 6.047837 6.865066 37 H 4.432335 8.683968 11.343076 6.555801 7.251178 38 H 6.777315 10.756401 12.649792 7.952110 8.740869 39 H 7.114993 9.724715 9.753897 5.780244 7.444077 40 H 4.914972 7.361334 7.989326 3.627536 5.630081 41 H 6.571659 4.511198 2.587077 2.247782 3.718922 42 H 8.877751 4.500886 2.596536 5.987671 6.030876 43 H 7.363207 2.555097 4.506535 5.765305 5.380557 44 H 4.130801 2.333251 6.146490 3.360553 2.075373 45 H 3.541967 3.867939 6.737289 2.709343 2.045897 46 H 4.208331 4.652215 5.517050 2.616016 5.170111 47 H 3.467267 4.384598 6.609533 3.938463 5.954739 48 H 4.613230 3.474686 4.914468 3.348224 5.237599 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 4.473315 6.432053 0.000000 9 N 9.129047 11.227571 7.624281 0.000000 10 C 1.320057 1.359444 5.759735 9.917639 0.000000 11 C 2.203398 1.321519 5.649967 11.283836 2.088252 12 C 2.438256 3.602037 3.345524 9.962197 3.475048 13 C 3.300563 4.376031 2.955617 9.967302 4.273139 14 C 4.630546 5.868217 2.474324 10.036595 5.726838 15 C 5.748357 6.878728 3.182301 10.375250 6.761222 16 C 4.757123 6.436854 1.302956 8.885034 6.015999 17 C 6.083904 8.071721 2.305147 7.760275 7.401987 18 C 5.281031 7.384848 1.379649 6.862050 6.588109 19 C 8.206830 10.361241 6.482040 1.159861 9.080515 20 C 5.645710 7.873160 2.463318 5.387455 6.876588 21 C 6.530752 8.781771 3.726335 4.831216 7.723710 22 C 7.238111 9.493561 4.871033 3.508714 8.325362 23 C 7.162079 9.377590 5.079527 2.595295 8.154969 24 C 6.362477 8.529659 4.247536 3.509252 7.353102 25 C 5.553246 7.738479 2.868477 4.832008 6.673521 26 C 3.993091 4.275880 4.420599 11.308187 4.589742 27 C 4.333108 4.331919 5.187442 11.481879 4.665112 28 C 5.394856 4.861484 6.538504 12.796364 5.475958 29 C 6.088690 5.318858 7.208858 13.881413 6.153390 30 C 5.852569 5.269413 6.681945 13.747272 6.096202 31 C 4.873250 4.766530 5.351268 12.525938 5.363080 32 H 2.099304 2.151376 6.393752 9.637924 1.080841 33 H 3.231555 2.148739 6.124012 12.220117 3.147832 34 H 3.266679 5.015944 1.926154 8.129192 4.389491 35 H 5.106447 6.101050 3.316523 10.930720 6.141697 36 H 6.955653 8.969549 3.347923 7.718655 8.262874 37 H 6.896215 9.101444 4.065811 5.634885 8.114354 38 H 8.056595 10.295826 5.827853 3.491355 9.113875 39 H 6.623503 8.677829 4.887650 3.492260 7.492065 40 H 5.165383 7.235897 2.525471 5.645519 6.256186 41 H 4.125937 4.411664 4.937669 10.680872 4.472405 42 H 7.024717 6.025604 8.283566 14.883898 6.961052 43 H 6.651625 5.946692 7.440746 14.657020 6.869638 44 H 3.262670 3.968812 4.036926 10.875065 4.124940 45 H 2.522448 4.196082 2.737436 9.113405 3.756072 46 H 5.645162 6.910096 3.002199 9.651574 6.643124 47 H 6.656294 7.875458 3.486563 10.576410 7.732312 48 H 6.074692 6.861050 4.184821 11.331518 6.938834 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346035 1.553553 0.000000 14 C 4.760552 2.549276 1.563831 0.000000 15 C 5.839149 3.921333 2.560271 1.535517 0.000000 16 C 5.443021 2.968038 2.521205 1.506483 2.487522 17 C 7.220737 4.774871 4.810207 3.917152 4.683997 18 C 6.668234 4.355224 4.256201 3.668889 4.359695 19 C 10.329860 8.891725 8.888833 8.909356 9.277189 20 C 7.372276 5.318677 5.261160 4.931396 5.495144 21 C 8.340841 6.338557 6.491840 6.137536 6.787137 22 C 9.211640 7.410113 7.553872 7.334005 7.902588 23 C 9.215099 7.603485 7.587578 7.528087 7.942612 24 C 8.348051 6.779771 6.569609 6.589182 6.879323 25 C 7.383923 5.594609 5.322077 5.229815 5.568224 26 C 3.218297 2.512412 1.526213 2.538097 3.003516 27 C 3.605756 3.567761 2.533155 3.629261 3.682333 28 C 4.237369 4.702527 3.806444 4.778964 4.684990 29 C 4.539583 5.064375 4.351023 5.133812 5.126161 30 C 4.232414 4.383407 3.849065 4.427626 4.658841 31 C 3.575479 3.107885 2.562986 3.125091 3.625045 32 H 3.131905 4.461702 5.200926 6.636408 7.615755 33 H 1.080472 2.854909 3.538899 4.812979 5.838180 34 H 4.374791 2.655317 1.924543 2.488022 3.075806 35 H 4.872775 2.750067 2.166475 1.092111 2.154495 36 H 8.144688 5.732867 5.869226 4.953823 5.683911 37 H 8.578990 6.487886 6.781086 6.303478 7.067084 38 H 10.039283 8.262408 8.510243 8.263383 8.882984 39 H 8.601640 7.243012 6.914319 7.064431 7.216406 40 H 6.851532 5.129166 4.619190 4.608379 4.789567 41 H 3.912833 3.807868 2.725425 3.871169 3.833169 42 H 5.363068 6.108952 5.433877 6.185465 6.094025 43 H 4.887216 5.066480 4.698348 5.102200 5.371868 44 H 2.733704 1.090368 2.190353 2.807924 4.226853 45 H 3.309041 1.090313 2.180507 2.761898 4.198660 46 H 6.023405 4.220526 2.781794 2.169514 1.092031 47 H 6.795318 4.715388 3.510901 2.171526 1.092348 48 H 5.800456 4.242391 2.824868 2.173985 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734892 6.613662 5.702193 0.000000 20 C 3.596576 2.537512 1.474680 4.227594 0.000000 21 C 4.716938 3.034769 2.503548 3.719582 1.400250 22 C 5.972919 4.411627 3.775464 2.453547 2.420880 23 C 6.316442 5.202719 4.266767 1.435434 2.792160 24 C 5.538484 4.939359 3.764805 2.453794 2.421014 25 C 4.155874 3.756647 2.486860 3.720107 1.399868 26 C 3.866636 6.243131 5.748582 10.258920 6.749632 27 C 4.882207 7.240924 6.555018 10.498469 7.364160 28 C 6.137883 8.534791 7.909057 11.834322 8.745681 29 C 6.585742 8.991421 8.551382 12.879843 9.539337 30 C 5.874190 8.214131 7.955364 12.694162 9.079966 31 C 4.527787 6.848306 6.598239 11.451418 7.747368 32 H 6.812146 8.021358 7.119063 8.896062 7.198971 33 H 5.697745 7.609056 7.193413 11.234939 8.049746 34 H 2.452958 4.195256 3.175492 7.072064 3.772341 35 H 2.120055 4.267321 4.329125 9.790055 5.699098 36 H 3.489712 1.079778 2.208779 6.611402 2.940068 37 H 4.822895 2.753551 2.729225 4.584740 2.161138 38 H 6.859517 5.077118 4.648611 2.675378 3.403672 39 H 6.179927 5.875701 4.633387 2.675766 3.403985 40 H 3.778662 4.023038 2.686517 4.593601 2.150942 41 H 4.904124 7.143518 6.283565 9.740561 6.905645 42 H 7.650932 10.059231 9.629225 13.898498 10.611238 43 H 6.517787 8.773203 8.654889 13.585911 9.854566 44 H 3.356337 5.095689 4.951260 9.787965 6.059507 45 H 2.579447 3.930840 3.509010 8.029962 4.423354 46 H 2.771815 4.805820 4.202429 8.590589 5.102907 47 H 2.697425 4.501065 4.416723 9.468531 5.611712 48 H 3.440359 5.716489 5.412514 10.249745 6.538521 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789248 2.426720 1.399150 0.000000 25 C 2.414404 2.789168 2.407570 1.386118 0.000000 26 C 8.005929 9.042504 8.998164 7.904860 6.702680 27 C 8.678998 9.581272 9.337804 8.132000 7.056825 28 C 10.062197 10.964574 10.698323 9.472374 8.421614 29 C 10.818393 11.820456 11.681076 10.510590 9.378332 30 C 10.293837 11.396444 11.419655 10.343272 9.121388 31 C 8.937344 10.064387 10.147777 9.122027 7.867737 32 H 7.957240 8.390851 8.115054 7.366150 6.877881 33 H 9.046898 10.005247 10.067581 9.182826 8.135387 34 H 5.091745 5.978405 5.818359 4.709269 3.526867 35 H 6.793392 8.061480 8.385725 7.534691 6.162448 36 H 2.942625 4.261979 5.272406 5.281523 4.281324 37 H 1.084396 2.133400 3.385689 3.873409 3.401987 38 H 2.146844 1.083862 2.157588 3.408499 3.873004 39 H 3.873223 3.408607 2.157031 1.083983 2.147636 40 H 3.395696 3.872719 3.390750 2.142438 1.083568 41 H 8.239171 9.026516 8.651113 7.392564 6.419227 42 H 11.896395 12.887312 12.719927 11.529795 10.419464 43 H 11.021438 12.176217 12.282783 11.252737 9.998114 44 H 6.996837 8.149173 8.469511 7.717587 6.493432 45 H 5.341689 6.429132 6.724665 6.024277 4.851534 46 H 6.461641 7.448803 7.319192 6.159534 4.928047 47 H 6.817029 7.974618 8.117525 7.145057 5.828682 48 H 7.844140 8.946288 8.938136 7.824748 6.542663 26 27 28 29 30 26 C 0.000000 27 C 1.393746 0.000000 28 C 2.405789 1.385307 0.000000 29 C 2.825212 2.428904 1.384947 0.000000 30 C 2.443018 2.785966 2.380729 1.390395 0.000000 31 C 1.394881 2.378958 2.720495 2.394066 1.384310 32 H 5.559874 5.492886 6.270364 7.037761 7.091202 33 H 3.049768 3.543480 3.918262 3.899774 3.445945 34 H 3.196766 3.609148 4.993489 5.876984 5.634930 35 H 2.758457 4.040158 4.998696 5.055756 4.099520 36 H 7.296781 8.316115 9.604950 10.031215 9.209447 37 H 8.304613 9.118393 10.487214 11.129033 10.480148 38 H 10.013830 10.597412 11.981595 12.807346 12.337615 39 H 8.131911 8.174614 9.461935 10.592953 10.567259 40 H 5.898252 6.137603 7.480660 8.486275 8.320348 41 H 2.146035 1.081633 2.145990 3.402898 3.867492 42 H 3.908191 3.404879 2.147695 1.083161 2.162224 43 H 3.410123 3.868859 3.377265 2.162206 1.083386 44 H 2.752670 3.992901 4.928452 4.987711 4.059035 45 H 3.461349 4.469127 5.690046 6.121632 5.430970 46 H 3.332391 3.678422 4.770661 5.476109 5.248268 47 H 4.010177 4.743008 5.666737 5.989946 5.425497 48 H 2.668763 3.205905 3.956687 4.270924 3.875579 31 32 33 34 35 31 C 0.000000 32 H 6.399945 0.000000 33 H 2.983863 4.162718 0.000000 34 H 4.434765 5.025328 4.939780 0.000000 35 H 2.823875 7.125655 4.717974 3.490886 0.000000 36 H 7.845967 8.835431 8.537879 5.235486 5.212394 37 H 9.101491 8.415027 9.218564 5.622229 6.806292 38 H 10.990919 9.137340 10.836986 6.999128 8.928247 39 H 9.422486 7.413989 9.462989 4.995899 8.072181 40 H 7.124711 6.524913 7.563170 2.752316 5.623858 41 H 3.367016 5.154827 4.126474 3.169572 4.522646 42 H 3.386794 7.796195 4.661771 6.930401 6.063040 43 H 2.135602 7.883754 3.961792 6.556498 4.572219 44 H 2.821676 5.161005 2.696230 3.633688 2.562668 45 H 4.113844 4.605365 3.796720 2.539847 3.070304 46 H 4.258924 7.389852 6.180126 2.647842 3.061400 47 H 4.432659 8.586493 6.758193 3.889000 2.512480 48 H 3.076729 7.833408 5.640746 3.742871 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336575 0.000000 38 H 4.726888 2.457374 0.000000 39 H 6.291889 4.957350 4.303492 0.000000 40 H 4.747511 4.298108 4.956563 2.472105 0.000000 41 H 8.219253 8.790071 10.064970 7.332688 5.455301 42 H 11.095143 12.212103 13.878709 11.571390 9.507705 43 H 9.719473 11.124053 13.085621 11.529118 9.238595 44 H 5.985778 7.000228 8.945369 8.242271 6.075885 45 H 4.836358 5.447392 7.241145 6.598820 4.561230 46 H 5.816679 6.899119 8.475737 6.380796 4.040715 47 H 5.393032 7.007424 8.908429 7.556082 5.157886 48 H 6.714306 8.125844 9.936784 8.085787 5.700243 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950470 2.518487 0.000000 44 H 4.475719 5.984658 4.538826 0.000000 45 H 4.538495 7.176798 6.087527 1.771952 0.000000 46 H 3.518038 6.435984 6.082694 4.762092 4.411316 47 H 4.911882 6.909399 6.005917 4.906890 4.853009 48 H 3.563919 5.172156 4.573759 4.424140 4.756259 46 47 48 46 H 0.000000 47 H 1.775957 0.000000 48 H 1.774637 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319096 0.0729738 0.0655474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4796428803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4371865250 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000051 -0.000044 0.000068 Rot= 1.000000 0.000002 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3661 3511. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3287 3002. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 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 -0.000000064 0.000001813 0.000000167 2 9 0.000001038 0.000001916 0.000000866 3 9 -0.000001568 -0.000000433 -0.000000205 4 8 -0.000000363 -0.000002572 -0.000000584 5 7 -0.000005664 -0.000006606 0.000002894 6 7 0.000004024 0.000002962 -0.000002205 7 7 0.000005308 -0.000002149 0.000004738 8 7 -0.000001818 0.000001554 0.000000845 9 7 -0.000001554 -0.000001307 -0.000002141 10 6 0.000002462 -0.000001294 -0.000003037 11 6 0.000005625 -0.000000149 -0.000000484 12 6 0.000000536 0.000002050 -0.000000479 13 6 0.000003965 0.000000905 0.000001447 14 6 -0.000001729 0.000000256 0.000002029 15 6 -0.000002229 0.000001708 0.000001185 16 6 -0.000001130 0.000000740 0.000001452 17 6 0.000001240 0.000001866 -0.000000894 18 6 0.000002337 -0.000002417 0.000001310 19 6 0.000002235 -0.000005660 -0.000002141 20 6 0.000001373 0.000001033 -0.000002354 21 6 0.000000881 -0.000001103 -0.000001549 22 6 0.000000069 -0.000002004 -0.000001589 23 6 0.000000310 0.000000444 -0.000002961 24 6 -0.000000667 -0.000002379 0.000002723 25 6 -0.000004032 0.000000328 0.000000881 26 6 -0.000001744 0.000001198 0.000000241 27 6 0.000000408 -0.000000273 -0.000001816 28 6 -0.000000587 -0.000000325 -0.000000931 29 6 -0.000001343 0.000000872 0.000000188 30 6 -0.000000693 0.000001539 0.000000629 31 6 -0.000002144 0.000002562 0.000000631 32 1 0.000000366 -0.000002648 -0.000002018 33 1 -0.000000925 0.000000859 -0.000001346 34 1 0.000000174 -0.000000154 -0.000000986 35 1 -0.000000205 0.000001750 0.000001590 36 1 -0.000000102 0.000001798 0.000001666 37 1 0.000000715 0.000000617 0.000000601 38 1 0.000001596 -0.000001245 -0.000000576 39 1 -0.000001814 -0.000002338 -0.000001034 40 1 -0.000001048 -0.000000968 -0.000001313 41 1 -0.000000309 -0.000001095 0.000000130 42 1 -0.000000879 0.000000673 0.000000387 43 1 0.000000060 0.000001863 0.000001114 44 1 0.000001795 0.000000522 0.000000992 45 1 0.000001149 0.000001173 0.000001126 46 1 -0.000001012 0.000000101 0.000000022 47 1 -0.000002110 0.000002132 0.000000619 48 1 -0.000001931 0.000001884 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006606 RMS 0.000001904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004457 RMS 0.000000900 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 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 DE= -3.85D-09 DEPred=-4.33D-09 R= 8.88D-01 Trust test= 8.88D-01 RLast= 6.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00123 0.00182 0.00210 0.00434 0.00463 Eigenvalues --- 0.00698 0.00761 0.00849 0.01052 0.01255 Eigenvalues --- 0.01454 0.01530 0.01670 0.01752 0.01854 Eigenvalues --- 0.01918 0.01949 0.02008 0.02066 0.02145 Eigenvalues --- 0.02172 0.02193 0.02257 0.02310 0.02348 Eigenvalues --- 0.02406 0.02494 0.02505 0.02632 0.02756 Eigenvalues --- 0.03076 0.03340 0.03654 0.03921 0.04173 Eigenvalues --- 0.04704 0.05033 0.05139 0.05265 0.05512 Eigenvalues --- 0.05563 0.05776 0.05817 0.06636 0.07053 Eigenvalues --- 0.07375 0.07781 0.08018 0.08541 0.10841 Eigenvalues --- 0.11269 0.11787 0.13017 0.13197 0.13528 Eigenvalues --- 0.13815 0.14297 0.14451 0.14781 0.15257 Eigenvalues --- 0.15490 0.15506 0.15687 0.15843 0.16167 Eigenvalues --- 0.16611 0.16852 0.18155 0.18791 0.19496 Eigenvalues --- 0.20169 0.20378 0.20496 0.21287 0.21824 Eigenvalues --- 0.21934 0.22468 0.22591 0.22857 0.23164 Eigenvalues --- 0.23803 0.24452 0.24843 0.24919 0.26010 Eigenvalues --- 0.26271 0.27976 0.28950 0.29374 0.29500 Eigenvalues --- 0.30061 0.30977 0.31476 0.32849 0.33220 Eigenvalues --- 0.33662 0.34004 0.34321 0.34618 0.34839 Eigenvalues --- 0.35071 0.35323 0.35355 0.35454 0.35657 Eigenvalues --- 0.35685 0.35773 0.35846 0.35976 0.36124 Eigenvalues --- 0.36434 0.37070 0.37870 0.38367 0.40102 Eigenvalues --- 0.40570 0.40725 0.42051 0.42688 0.42796 Eigenvalues --- 0.43462 0.44232 0.44809 0.45434 0.46287 Eigenvalues --- 0.46874 0.48073 0.49150 0.49355 0.50137 Eigenvalues --- 0.50261 0.50995 0.51711 0.53825 0.57950 Eigenvalues --- 0.59332 0.63228 1.24567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 231 230 229 228 227 RFO step: Lambda=-3.96648581D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05666 0.00812 0.89660 0.02366 0.01496 Iteration 1 RMS(Cart)= 0.00004935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 -0.00001 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54011 0.00000 0.00001 0.00000 0.00001 2.54012 R9 2.73570 0.00000 -0.00001 0.00000 -0.00001 2.73570 R10 2.49455 0.00000 0.00000 0.00000 -0.00001 2.49454 R11 2.56898 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 -0.00001 0.00000 -0.00001 2.04249 R17 2.04180 0.00000 0.00001 0.00000 0.00001 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95521 0.00000 0.00001 0.00000 0.00001 2.95522 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 -0.00001 -0.00001 -0.00001 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64537 0.00000 -0.00001 0.00000 -0.00001 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 -0.00001 0.00000 -0.00001 2.64400 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00001 2.63381 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91279 A4 2.11299 0.00000 0.00001 0.00000 0.00001 2.11299 A5 2.25552 0.00000 0.00000 0.00001 0.00001 2.25552 A6 1.78837 0.00000 0.00001 0.00000 0.00001 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14438 0.00000 -0.00001 0.00000 -0.00001 2.14437 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 -0.00001 0.00000 1.86028 A18 1.93135 0.00000 -0.00001 0.00000 -0.00001 1.93134 A19 1.91786 0.00000 0.00001 0.00000 0.00001 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91351 0.00000 0.00002 0.00000 0.00002 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 -0.00001 0.00000 -0.00001 1.91500 A25 1.90810 0.00000 0.00000 0.00000 -0.00001 1.90809 A26 1.92755 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92662 0.00000 0.00000 0.00000 0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 -0.00001 1.88994 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92878 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15191 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09920 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 -0.00001 0.00000 -0.00001 2.09600 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09186 A58 2.09285 0.00000 0.00000 -0.00001 -0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 -0.00001 0.00000 -0.00001 2.09924 A67 2.13975 0.00000 0.00001 0.00000 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 -0.00003 0.00001 -0.00002 3.14151 A85 3.14191 0.00000 -0.00003 0.00001 -0.00002 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12762 0.00000 0.00000 -0.00001 0.00000 3.12762 D3 0.00807 0.00000 -0.00001 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 -0.00001 -3.11310 D5 1.26449 0.00000 0.00000 -0.00001 -0.00001 1.26448 D6 -0.84894 0.00000 0.00000 -0.00001 -0.00001 -0.84895 D7 -2.94998 0.00000 0.00000 -0.00001 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00507 D9 3.08668 0.00000 -0.00001 0.00000 -0.00001 3.08667 D10 -0.00608 0.00000 -0.00001 0.00000 0.00000 -0.00608 D11 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06779 0.00000 0.00002 0.00000 0.00002 0.06781 D14 -1.58265 0.00000 0.00006 -0.00001 0.00004 -1.58261 D15 2.55890 0.00000 0.00007 -0.00002 0.00005 2.55895 D16 0.51519 0.00000 0.00008 -0.00002 0.00006 0.51525 D17 1.48596 0.00000 0.00005 -0.00001 0.00004 1.48599 D18 -0.65568 0.00000 0.00006 -0.00002 0.00005 -0.65563 D19 -2.69938 0.00000 0.00007 -0.00001 0.00005 -2.69933 D20 -0.00263 0.00000 0.00001 0.00000 0.00001 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00001 3.13200 D22 -0.00084 0.00000 -0.00001 0.00000 -0.00001 -0.00086 D23 -3.13533 0.00000 -0.00001 0.00000 -0.00001 -3.13534 D24 0.00411 0.00000 0.00001 0.00000 0.00001 0.00412 D25 3.13783 0.00000 -0.00001 0.00000 -0.00001 3.13783 D26 -0.00853 0.00000 0.00001 0.00000 0.00001 -0.00852 D27 -3.13584 0.00000 0.00000 0.00000 0.00001 -3.13584 D28 0.01516 0.00000 -0.00001 0.00000 -0.00001 0.01515 D29 -3.13629 0.00000 -0.00002 0.00001 -0.00001 -3.13630 D30 0.95270 0.00000 0.00002 -0.00003 -0.00001 0.95269 D31 3.07483 0.00000 0.00003 -0.00003 0.00000 3.07483 D32 -1.09203 0.00000 0.00002 -0.00003 -0.00002 -1.09205 D33 3.07680 0.00000 0.00001 -0.00003 -0.00001 3.07679 D34 -1.08426 0.00000 0.00002 -0.00002 -0.00001 -1.08427 D35 1.03207 0.00000 0.00001 -0.00003 -0.00002 1.03204 D36 -1.11123 0.00000 0.00001 -0.00002 -0.00001 -1.11124 D37 1.01089 0.00000 0.00001 -0.00002 -0.00001 1.01089 D38 3.12722 0.00000 0.00000 -0.00002 -0.00002 3.12720 D39 -1.04233 0.00000 0.00000 0.00001 0.00001 -1.04232 D40 1.08945 0.00000 0.00001 0.00001 0.00001 1.08947 D41 -3.13060 0.00000 0.00000 0.00000 0.00001 -3.13059 D42 3.12831 0.00000 -0.00001 0.00000 -0.00001 3.12830 D43 -1.02309 0.00000 -0.00001 0.00000 0.00000 -1.02309 D44 1.04004 0.00000 -0.00001 0.00000 -0.00001 1.04003 D45 1.02373 0.00000 0.00000 0.00001 0.00001 1.02374 D46 -3.12767 0.00000 0.00000 0.00001 0.00001 -3.12766 D47 -1.06454 0.00000 0.00000 0.00001 0.00001 -1.06453 D48 -0.02878 0.00000 -0.00001 -0.00001 -0.00002 -0.02880 D49 -3.13848 0.00000 -0.00002 0.00000 -0.00002 -3.13850 D50 2.04344 0.00000 0.00001 0.00000 0.00001 2.04344 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 -0.00001 -0.00001 -2.13105 D53 1.04245 0.00000 -0.00001 -0.00001 -0.00002 1.04243 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10351 0.00000 0.00001 0.00000 0.00000 3.10351 D56 -1.08917 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 -0.00001 -0.00001 -1.13154 D58 0.96493 0.00000 0.00000 -0.00001 0.00000 0.96492 D59 3.05543 0.00000 0.00000 0.00000 0.00000 3.05543 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10171 0.00000 0.00001 0.00000 0.00000 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36967 0.00000 -0.00001 0.00000 -0.00001 2.36965 D64 -0.78751 0.00000 -0.00001 -0.00001 -0.00001 -0.78753 D65 -1.76458 0.00000 -0.00001 0.00000 -0.00001 -1.76459 D66 1.36143 0.00000 -0.00001 -0.00001 -0.00001 1.36141 D67 0.30964 0.00000 -0.00001 0.00000 -0.00001 0.30962 D68 -2.84754 0.00000 -0.00001 -0.00001 -0.00001 -2.84756 D69 -0.01467 0.00000 0.00001 -0.00001 0.00001 -0.01466 D70 3.13763 0.00000 0.00002 -0.00001 0.00001 3.13763 D71 3.10444 0.00000 0.00001 0.00000 0.00001 3.10445 D72 -0.02645 0.00000 0.00001 0.00000 0.00001 -0.02644 D73 2.83200 0.00000 -0.00004 0.00000 -0.00004 2.83196 D74 -0.30735 0.00000 -0.00006 0.00001 -0.00006 -0.30741 D75 -0.32078 0.00000 -0.00004 0.00001 -0.00004 -0.32082 D76 2.82305 0.00000 -0.00007 0.00001 -0.00006 2.82299 D77 3.13261 0.00000 -0.00002 0.00000 -0.00002 3.13259 D78 -0.02751 0.00000 -0.00002 0.00000 -0.00003 -0.02754 D79 -0.01121 0.00000 0.00001 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 -0.00001 -0.00001 3.11185 D81 -3.13625 0.00000 0.00002 0.00000 0.00002 -3.13623 D82 -0.00117 0.00000 0.00001 0.00000 0.00001 -0.00116 D83 0.00754 0.00000 -0.00001 0.00000 0.00000 0.00753 D84 -3.14057 0.00000 -0.00001 0.00001 -0.00001 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13921 D87 -3.11604 0.00000 0.00001 0.00001 0.00001 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 -0.00001 -0.00001 3.13796 D90 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D91 0.00601 0.00000 0.00001 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00001 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D94 0.00317 0.00000 0.00000 0.00001 0.00001 0.00319 D95 -0.00402 0.00000 0.00001 0.00000 0.00001 -0.00401 D96 3.14073 0.00000 0.00002 0.00000 0.00001 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 -0.00001 0.00000 -0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10964 0.00000 -0.00001 0.00001 0.00000 -3.10965 D102 0.02722 0.00000 -0.00001 0.00001 -0.00001 0.02722 D103 0.00177 0.00000 -0.00001 0.00000 0.00000 0.00176 D104 3.13863 0.00000 -0.00001 0.00000 0.00000 3.13863 D105 -0.02215 0.00000 0.00001 -0.00001 0.00001 -0.02215 D106 3.10871 0.00000 0.00002 -0.00001 0.00001 3.10872 D107 -3.13281 0.00000 0.00001 0.00000 0.00000 -3.13280 D108 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 -0.00001 3.13916 D110 -0.00043 0.00000 0.00000 0.00000 -0.00001 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14043 0.00000 0.00001 0.00000 0.00001 -3.14042 D114 0.00062 0.00000 0.00000 0.00000 0.00001 0.00063 D115 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 -0.00001 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 -0.00001 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.262314D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927839 6.677305 2 9 0 -2.006928 10.812442 2.835673 3 9 0 2.412113 9.469405 -0.000043 4 8 0 1.072973 8.393428 4.471278 5 7 0 1.117310 11.169730 5.084452 6 7 0 2.151873 10.906545 5.914685 7 7 0 2.699683 12.550913 4.462366 8 7 0 -0.511433 7.358190 6.486221 9 7 0 3.789746 4.281619 11.978407 10 6 0 3.071600 11.759337 5.503114 11 6 0 1.464075 12.145387 4.227334 12 6 0 -0.104842 10.396182 5.145355 13 6 0 -0.064470 9.169062 4.193473 14 6 0 -1.365219 8.319538 4.372193 15 6 0 -1.373845 7.104347 3.433552 16 6 0 -1.499423 7.859387 5.800387 17 6 0 -2.209286 7.235734 8.040566 18 6 0 -0.890989 7.007106 7.765325 19 6 0 2.997785 4.744018 11.268294 20 6 0 0.109629 6.428910 8.681357 21 6 0 -0.108419 6.398387 10.064188 22 6 0 0.832794 5.843486 10.916300 23 6 0 2.017440 5.315992 10.389523 24 6 0 2.251178 5.348737 9.010430 25 6 0 1.300504 5.902468 8.167265 26 6 0 0.062505 9.652421 2.751398 27 6 0 1.188024 9.325454 1.997185 28 6 0 1.313331 9.799680 0.701621 29 6 0 0.353049 10.600302 0.105848 30 6 0 -0.775487 10.932647 0.846895 31 6 0 -0.899185 10.457816 2.141325 32 1 0 4.042705 11.816638 5.974158 33 1 0 0.794560 12.524832 3.468916 34 1 0 0.904568 7.946439 5.320424 35 1 0 -2.219791 8.957168 4.135889 36 1 0 -2.757801 7.022138 8.945790 37 1 0 -1.011561 6.825554 10.485831 38 1 0 0.658229 5.825334 11.985858 39 1 0 3.169860 4.940193 8.605299 40 1 0 1.475299 5.924131 7.098107 41 1 0 1.961304 8.705392 2.430191 42 1 0 0.485567 10.953838 -0.909381 43 1 0 -1.558787 11.555948 0.432573 44 1 0 -0.946161 11.045226 4.900765 45 1 0 -0.210230 10.061484 6.177661 46 1 0 -0.494701 6.482380 3.614665 47 1 0 -2.270481 6.503035 3.599959 48 1 0 -1.365118 7.426768 2.389982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904206 0.000000 3 F 8.727983 5.419683 0.000000 4 O 4.649164 4.244128 4.789962 0.000000 5 N 5.471831 3.865944 5.515407 2.843555 0.000000 6 N 5.993585 5.175404 6.092381 3.092444 1.352359 7 N 7.660573 5.274524 5.430606 4.464409 2.190562 8 N 2.553182 5.243555 7.421319 2.764427 4.375568 9 N 9.348851 12.642890 13.126091 8.980246 10.105177 10 C 7.268932 5.814061 5.996953 4.048276 2.083786 11 C 6.607176 3.970054 5.092188 3.780168 1.344174 12 C 4.096403 3.020899 5.802508 2.419226 1.447667 13 C 4.035569 2.884001 4.879472 1.404479 2.488598 14 C 2.848920 2.997875 5.891255 2.441323 3.846279 15 C 3.717720 3.808966 5.631745 2.953899 5.045657 16 C 1.733256 4.215165 7.178945 2.944307 4.279979 17 C 1.718009 6.318599 9.539287 4.985307 5.939795 18 C 2.539607 6.326719 8.790583 4.077963 5.343013 19 C 8.191600 11.531783 12.233058 7.951259 9.114048 20 C 3.986071 7.607049 9.482234 4.744695 6.035605 21 C 4.704305 8.679842 10.820027 6.054462 7.004705 22 C 6.078619 9.902074 11.610688 6.935286 7.903181 23 C 6.760614 10.171880 11.195967 6.737080 7.951117 24 C 6.292511 9.279611 9.909311 5.591262 7.112168 25 C 4.975490 7.966983 8.981294 4.462843 6.105845 26 C 5.265215 2.373879 3.622787 2.358834 2.976237 27 C 6.429391 3.622418 2.346920 2.646327 3.596884 28 C 7.599757 4.074799 1.344893 4.030587 4.596159 29 C 7.843567 3.614753 2.351572 4.944246 5.069008 30 C 6.923837 2.342250 3.608210 4.795894 4.647126 31 C 5.599962 1.354612 4.065355 3.685076 3.638003 32 H 8.069513 6.888872 6.622643 4.774550 3.125381 33 H 6.765429 3.343892 4.897529 4.260369 2.133173 34 H 4.126961 4.781712 5.735808 0.974273 3.238912 35 H 2.848865 2.275502 6.230799 3.357466 4.114784 36 H 2.453893 7.229367 10.618147 6.047852 6.865051 37 H 4.432340 8.683948 11.343061 6.555788 7.251128 38 H 6.777320 10.756403 12.649790 7.952108 8.740865 39 H 7.114978 9.724764 9.753966 5.780302 7.444223 40 H 4.914958 7.361374 7.989388 3.627606 5.630211 41 H 6.571666 4.511202 2.587080 2.247774 3.718923 42 H 8.877741 4.500884 2.596540 5.987674 6.030899 43 H 7.363190 2.555097 4.506537 5.765313 5.380580 44 H 4.130784 2.333243 6.146473 3.360565 2.075368 45 H 3.541947 3.867938 6.737305 2.709385 2.045893 46 H 4.208344 4.652213 5.517065 2.616006 5.170116 47 H 3.467281 4.384585 6.609543 3.938459 5.954737 48 H 4.613233 3.474672 4.914475 3.348210 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 4.473329 6.432078 0.000000 9 N 9.129129 11.227659 7.624273 0.000000 10 C 1.320054 1.359438 5.759750 9.917732 0.000000 11 C 2.203395 1.321520 5.649996 11.283914 2.088249 12 C 2.438258 3.602041 3.345540 9.962244 3.475050 13 C 3.300545 4.376044 2.955627 9.967311 4.273128 14 C 4.630532 5.868227 2.474319 10.036580 5.726829 15 C 5.748340 6.878747 3.182291 10.375211 6.761213 16 C 4.757120 6.436862 1.302955 8.885025 6.015998 17 C 6.083907 8.071716 2.305143 7.760269 7.401986 18 C 5.281052 7.384867 1.379648 6.862042 6.588127 19 C 8.206914 10.361329 6.482031 1.159860 9.080609 20 C 5.645746 7.873194 2.463311 5.387453 6.876624 21 C 6.530756 8.781766 3.726324 4.831214 7.723710 22 C 7.238140 9.493582 4.871024 3.508713 8.325390 23 C 7.162159 9.377672 5.079521 2.595294 8.155056 24 C 6.362604 8.529794 4.247535 3.509248 7.353241 25 C 5.553353 7.738592 2.868475 4.832006 6.673634 26 C 3.993079 4.275907 4.420611 11.308207 4.589738 27 C 4.333089 4.331952 5.187459 11.481900 4.665102 28 C 5.394845 4.861528 6.538520 12.796388 5.475957 29 C 6.088690 5.318912 7.208869 13.881438 6.153403 30 C 5.852574 5.269461 6.681951 13.747294 6.096218 31 C 4.873249 4.766564 5.351276 12.525959 5.363088 32 H 2.099298 2.151368 6.393758 9.638024 1.080838 33 H 3.231554 2.148747 6.124046 12.220194 3.147834 34 H 3.266672 5.015963 1.926183 8.129200 4.389487 35 H 5.106431 6.101050 3.316516 10.930709 6.141683 36 H 6.955653 8.969535 3.347921 7.718652 8.262868 37 H 6.896171 9.101384 4.065797 5.634885 8.114301 38 H 8.056600 10.295818 5.827843 3.491347 9.113875 39 H 6.623674 8.678019 4.887650 3.492254 7.492258 40 H 5.165528 7.236054 2.525477 5.645515 6.256341 41 H 4.125905 4.411686 4.937688 10.680889 4.472381 42 H 7.024721 6.025664 8.283576 14.883924 6.961070 43 H 6.651637 5.946743 7.440751 14.657045 6.869661 44 H 3.262680 3.968811 4.036942 10.875119 4.124946 45 H 2.522462 4.196080 2.737468 9.113468 3.756079 46 H 5.645146 6.910121 3.002192 9.651529 6.643118 47 H 6.656281 7.875475 3.486553 10.576362 7.732305 48 H 6.074669 6.861067 4.184812 11.331481 6.938819 11 12 13 14 15 11 C 0.000000 12 C 2.522693 0.000000 13 C 3.346059 1.553555 0.000000 14 C 4.760569 2.549271 1.563835 0.000000 15 C 5.839175 3.921328 2.560271 1.535516 0.000000 16 C 5.443033 2.968038 2.521212 1.506481 2.487521 17 C 7.220734 4.774867 4.810209 3.917146 4.683994 18 C 6.668257 4.355240 4.256209 3.668885 4.359686 19 C 10.329939 8.891774 8.888842 8.909341 9.277148 20 C 7.372310 5.318700 5.261165 4.931384 5.495122 21 C 8.340840 6.338557 6.491831 6.137521 6.787121 22 C 9.211663 7.410129 7.553869 7.333991 7.902565 23 C 9.215173 7.603533 7.587590 7.528075 7.942578 24 C 8.348173 6.779849 6.569642 6.589175 6.879282 25 C 7.384026 5.594677 5.322106 5.229806 5.568185 26 C 3.218334 2.512412 1.526217 2.538100 3.003517 27 C 3.605800 3.567763 2.533156 3.629268 3.682342 28 C 4.237419 4.702532 3.806448 4.778970 4.684996 29 C 4.539639 5.064381 4.351028 5.133813 5.126157 30 C 4.232464 4.383414 3.849073 4.427624 4.658832 31 C 3.575518 3.107888 2.562995 3.125091 3.625039 32 H 3.131900 4.461699 5.200903 6.636388 7.615732 33 H 1.080476 2.854912 3.538942 4.813009 5.838226 34 H 4.374821 2.655335 1.924542 2.488027 3.075804 35 H 4.872779 2.750053 2.166477 1.092111 2.154495 36 H 8.144676 5.732859 5.869227 4.953818 5.683912 37 H 8.578938 6.487851 6.781061 6.303461 7.067079 38 H 10.039280 8.262410 8.510234 8.263370 8.882968 39 H 8.601808 7.243115 6.914364 7.064425 7.216355 40 H 6.851677 5.129262 4.619239 4.608375 4.789519 41 H 3.912867 3.807866 2.725420 3.871177 3.833183 42 H 5.363125 6.108960 5.433883 6.185465 6.094019 43 H 4.887264 5.066490 4.698359 5.102199 5.371856 44 H 2.733697 1.090367 2.190350 2.807913 4.226838 45 H 3.309037 1.090315 2.180520 2.761900 4.198666 46 H 6.023439 4.220526 2.781793 2.169515 1.092033 47 H 6.795340 4.715383 3.510903 2.171527 1.092348 48 H 5.800480 4.242380 2.824863 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365992 0.000000 19 C 7.734883 6.613658 5.702186 0.000000 20 C 3.596569 2.537508 1.474674 4.227594 0.000000 21 C 4.716929 3.034772 2.503543 3.719585 1.400249 22 C 5.972911 4.411627 3.775458 2.453552 2.420879 23 C 6.316435 5.202712 4.266760 1.435434 2.792159 24 C 5.538479 4.939345 3.764796 2.453784 2.421011 25 C 4.155867 3.756630 2.486850 3.720101 1.399862 26 C 3.866642 6.243132 5.748592 10.258938 6.749642 27 C 4.882220 7.240932 6.555035 10.498489 7.364175 28 C 6.137893 8.534797 7.909072 11.834344 8.745695 29 C 6.585745 8.991419 8.551391 12.879864 9.539347 30 C 5.874188 8.214125 7.955369 12.694183 9.079972 31 C 4.527786 6.848300 6.598245 11.451438 7.747374 32 H 6.812137 8.021353 7.119075 8.896162 7.199002 33 H 5.697761 7.609049 7.193435 11.235015 8.049779 34 H 2.452981 4.195278 3.175518 7.072073 3.772359 35 H 2.120049 4.267312 4.329119 9.790043 5.699085 36 H 3.489708 1.079779 2.208780 6.611401 2.940068 37 H 4.822884 2.753564 2.729221 4.584746 2.161138 38 H 6.859511 5.077125 4.648608 2.675381 3.403673 39 H 6.179922 5.875682 4.633377 2.675750 3.403979 40 H 3.778659 4.023021 2.686510 4.593592 2.150939 41 H 4.904138 7.143529 6.283582 9.740577 6.905661 42 H 7.650934 10.059228 9.629233 13.898521 10.611247 43 H 6.517784 8.773195 8.654893 13.585934 9.854571 44 H 3.356336 5.095691 4.951280 9.788022 6.059534 45 H 2.579454 3.930839 3.509037 8.030028 4.423393 46 H 2.771821 4.805823 4.202423 8.590541 5.102886 47 H 2.697426 4.501065 4.416714 9.468481 5.611687 48 H 3.440357 5.716485 5.412506 10.249707 6.538501 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407633 1.399689 0.000000 24 C 2.789242 2.426712 1.399143 0.000000 25 C 2.414397 2.789162 2.407567 1.386120 0.000000 26 C 8.005926 9.042508 8.998185 7.904902 6.702716 27 C 8.678999 9.581279 9.337829 8.132047 7.056867 28 C 10.062198 10.964582 10.698349 9.472422 8.421655 29 C 10.818391 11.820462 11.681100 10.510634 9.378367 30 C 10.293833 11.396449 11.419676 10.343311 9.121418 31 C 8.937339 10.064391 10.147798 9.122065 7.867768 32 H 7.957237 8.390878 8.115143 7.366293 6.877993 33 H 9.046895 10.005267 10.067651 9.182944 8.135488 34 H 5.091748 5.978410 5.818375 4.709306 3.526909 35 H 6.793378 8.061468 8.385715 7.534686 6.162440 36 H 2.942636 4.261983 5.272402 5.281508 4.281308 37 H 1.084398 2.133402 3.385690 3.873404 3.401981 38 H 2.146847 1.083862 2.157584 3.408489 3.872998 39 H 3.873216 3.408598 2.157024 1.083982 2.147636 40 H 3.395691 3.872714 3.390747 2.142439 1.083569 41 H 8.239171 9.026521 8.651135 7.392612 6.419272 42 H 11.896393 12.887319 12.719951 11.529840 10.419499 43 H 11.021434 12.176223 12.282805 11.252775 9.998142 44 H 6.996847 8.149199 8.469564 7.717663 6.493496 45 H 5.341698 6.429160 6.724729 6.024376 4.851624 46 H 6.461626 7.448778 7.319153 6.159487 4.928004 47 H 6.817017 7.974595 8.117481 7.144998 5.828627 48 H 7.844125 8.946267 8.938104 7.824713 6.542631 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405793 1.385308 0.000000 29 C 2.825213 2.428905 1.384949 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720500 2.394068 1.384311 32 H 5.559857 5.492860 6.270347 7.037762 7.091209 33 H 3.049834 3.543561 3.918354 3.899869 3.446026 34 H 3.196771 3.609148 4.993489 5.876987 5.634935 35 H 2.758453 4.040160 4.998697 5.055751 4.099514 36 H 7.296780 8.316124 9.604956 10.031212 9.209438 37 H 8.304592 9.118376 10.487198 11.129013 10.480126 38 H 10.013827 10.597411 11.981594 12.807345 12.337613 39 H 8.131968 8.174678 9.462000 10.593013 10.567313 40 H 5.898306 6.137665 7.480719 8.486325 8.320392 41 H 2.146037 1.081635 2.145994 3.402902 3.867495 42 H 3.908193 3.404880 2.147697 1.083161 2.162224 43 H 3.410125 3.868861 3.377267 2.162204 1.083386 44 H 2.752652 3.992886 4.928438 4.987698 4.059023 45 H 3.461358 4.469143 5.690062 6.121644 5.430977 46 H 3.332396 3.678434 4.770669 5.476108 5.248263 47 H 4.010176 4.743015 5.666740 5.989935 5.425480 48 H 2.668756 3.205906 3.956686 4.270912 3.875561 31 32 33 34 35 31 C 0.000000 32 H 6.399943 0.000000 33 H 2.983928 4.162718 0.000000 34 H 4.434773 5.025307 4.939825 0.000000 35 H 2.823867 7.125634 4.717986 3.490891 0.000000 36 H 7.845959 8.835423 8.537860 5.235509 5.212384 37 H 9.101468 8.414970 9.218511 5.622220 6.806274 38 H 10.990916 9.137338 10.836981 6.999126 8.928236 39 H 9.422539 7.414193 9.463151 4.995945 8.072178 40 H 7.124757 6.525065 7.563312 2.752384 5.623855 41 H 3.367021 5.154783 4.126544 3.169566 4.522648 42 H 3.386796 7.796202 4.661865 6.930403 6.063035 43 H 2.135604 7.883770 3.961863 6.556506 4.572213 44 H 2.821660 5.161011 2.696207 3.633703 2.562646 45 H 4.113848 4.605370 3.796707 2.539892 3.070290 46 H 4.258923 7.389828 6.180183 2.647836 3.061402 47 H 4.432647 8.586473 6.758231 3.889004 2.512481 48 H 3.076715 7.833379 5.640795 3.742863 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726903 2.457380 0.000000 39 H 6.291867 4.957344 4.303480 0.000000 40 H 4.747493 4.298105 4.956558 2.472104 0.000000 41 H 8.219265 8.790054 10.064964 7.332754 5.455369 42 H 11.095138 12.212083 13.878709 11.571452 9.507754 43 H 9.719461 11.124032 13.085621 11.529170 9.238636 44 H 5.985775 7.000206 8.945384 8.242368 6.075969 45 H 4.836350 5.447357 7.241156 6.598944 4.561351 46 H 5.816687 6.899118 8.475719 6.380735 4.040657 47 H 5.393038 7.007434 8.908418 7.556005 5.157813 48 H 6.714306 8.125837 9.936767 8.085743 5.700204 41 42 43 44 45 41 H 0.000000 42 H 4.287896 0.000000 43 H 4.950474 2.518484 0.000000 44 H 4.475702 5.984646 4.538820 0.000000 45 H 4.538511 7.176810 6.087534 1.771950 0.000000 46 H 3.518056 6.435981 6.082687 4.762083 4.411333 47 H 4.911897 6.909385 6.005895 4.906875 4.853014 48 H 3.563927 5.172143 4.573739 4.424115 4.756260 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319095 0.0729732 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766989176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4342427138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000012 0.000018 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2847 2398. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 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 -0.000000363 0.000001630 0.000001052 2 9 -0.000000489 0.000002320 0.000002070 3 9 -0.000001632 -0.000000477 -0.000000674 4 8 -0.000001030 0.000000221 -0.000000003 5 7 0.000002353 0.000000167 0.000000082 6 7 0.000001046 -0.000002197 -0.000000248 7 7 0.000001645 -0.000000962 -0.000001338 8 7 -0.000000272 0.000000795 -0.000000590 9 7 0.000000038 -0.000002885 -0.000001571 10 6 0.000002043 -0.000001910 -0.000000302 11 6 0.000001856 -0.000001076 0.000000492 12 6 0.000002622 -0.000000044 0.000001044 13 6 -0.000000627 0.000001026 0.000000495 14 6 -0.000001514 0.000001269 0.000001088 15 6 -0.000001332 0.000001016 0.000000245 16 6 0.000000849 0.000000974 0.000000569 17 6 -0.000001229 0.000001940 0.000001173 18 6 0.000000597 0.000000587 -0.000000781 19 6 -0.000000057 -0.000003496 -0.000001050 20 6 -0.000000117 -0.000000419 0.000000412 21 6 0.000000324 -0.000000269 0.000001267 22 6 -0.000000412 -0.000000646 0.000000034 23 6 0.000000587 -0.000001386 -0.000000853 24 6 -0.000000325 -0.000001443 -0.000002817 25 6 0.000000489 -0.000001799 -0.000001643 26 6 0.000000716 0.000000189 0.000000063 27 6 -0.000000948 0.000000407 -0.000000643 28 6 -0.000002015 0.000000134 -0.000000018 29 6 -0.000000237 0.000000110 0.000000918 30 6 -0.000000017 0.000001393 0.000000333 31 6 0.000000314 0.000001364 -0.000000086 32 1 0.000002261 -0.000002357 -0.000000868 33 1 0.000001361 0.000000160 -0.000000025 34 1 -0.000000380 -0.000000591 -0.000000116 35 1 -0.000000215 0.000001828 0.000000848 36 1 0.000000471 0.000001450 0.000000938 37 1 0.000001266 -0.000000289 0.000000207 38 1 0.000000822 -0.000001192 -0.000000569 39 1 -0.000001031 -0.000002164 -0.000001585 40 1 -0.000001251 -0.000000900 -0.000000588 41 1 -0.000001109 -0.000000440 -0.000000708 42 1 -0.000000887 0.000000728 0.000000425 43 1 -0.000000017 0.000001790 0.000001400 44 1 0.000001117 0.000000945 0.000000676 45 1 0.000000991 0.000000096 -0.000000122 46 1 -0.000002356 0.000000822 -0.000000017 47 1 -0.000001960 0.000002037 0.000000768 48 1 -0.000001945 0.000001546 0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003496 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 0.000001950 RMS 0.000000377 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 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 DE= -4.12D-10 DEPred=-5.26D-10 R= 7.83D-01 Trust test= 7.83D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00259 0.00326 0.00469 0.00572 Eigenvalues --- 0.00753 0.00875 0.01060 0.01140 0.01300 Eigenvalues --- 0.01531 0.01579 0.01733 0.01883 0.01909 Eigenvalues --- 0.01933 0.01979 0.02023 0.02128 0.02177 Eigenvalues --- 0.02206 0.02218 0.02283 0.02329 0.02404 Eigenvalues --- 0.02436 0.02494 0.02612 0.02710 0.02875 Eigenvalues --- 0.03102 0.03523 0.03753 0.04249 0.04623 Eigenvalues --- 0.04871 0.05085 0.05294 0.05491 0.05521 Eigenvalues --- 0.05582 0.05743 0.06158 0.06663 0.07142 Eigenvalues --- 0.07335 0.07890 0.08330 0.08650 0.10872 Eigenvalues --- 0.11521 0.12417 0.12937 0.13302 0.13832 Eigenvalues --- 0.14060 0.14332 0.14717 0.14878 0.15379 Eigenvalues --- 0.15529 0.15612 0.15690 0.15853 0.16257 Eigenvalues --- 0.16720 0.16891 0.18392 0.18759 0.19394 Eigenvalues --- 0.20196 0.20445 0.20727 0.21382 0.21727 Eigenvalues --- 0.21817 0.22420 0.22657 0.23177 0.23339 Eigenvalues --- 0.23641 0.24140 0.24695 0.25070 0.25882 Eigenvalues --- 0.26957 0.28037 0.28865 0.29511 0.30225 Eigenvalues --- 0.30489 0.31191 0.32500 0.33144 0.33522 Eigenvalues --- 0.34123 0.34324 0.34530 0.34762 0.34964 Eigenvalues --- 0.35192 0.35319 0.35422 0.35587 0.35656 Eigenvalues --- 0.35742 0.35819 0.35925 0.36140 0.36239 Eigenvalues --- 0.36875 0.37124 0.37837 0.38873 0.39933 Eigenvalues --- 0.40656 0.41229 0.42340 0.42797 0.43215 Eigenvalues --- 0.43722 0.44471 0.44665 0.45836 0.46849 Eigenvalues --- 0.47141 0.48101 0.48741 0.49725 0.50214 Eigenvalues --- 0.50456 0.51387 0.51762 0.53342 0.57458 Eigenvalues --- 0.59529 0.63389 1.25154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 232 231 230 229 228 RFO step: Lambda=-7.11868219D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.18350 0.05621 0.00356 0.74823 0.00850 Iteration 1 RMS(Cart)= 0.00002414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73570 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 -0.00001 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86028 0.00000 0.00001 0.00000 0.00001 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15191 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09186 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09285 0.00000 0.00001 0.00000 0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 -0.00001 -0.00001 -0.00001 3.14150 A85 3.14189 0.00000 -0.00001 0.00000 -0.00001 3.14189 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 -0.00001 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00507 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58261 0.00000 0.00001 0.00000 0.00001 -1.58259 D15 2.55895 0.00000 0.00002 0.00000 0.00002 2.55897 D16 0.51525 0.00000 0.00002 0.00000 0.00001 0.51527 D17 1.48599 0.00000 0.00001 0.00000 0.00001 1.48601 D18 -0.65563 0.00000 0.00001 0.00000 0.00001 -0.65562 D19 -2.69933 0.00000 0.00001 0.00000 0.00001 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 -0.00001 0.00000 0.00000 -3.13630 D30 0.95269 0.00000 0.00003 0.00000 0.00003 0.95272 D31 3.07483 0.00000 0.00002 0.00000 0.00002 3.07485 D32 -1.09205 0.00000 0.00003 0.00000 0.00003 -1.09202 D33 3.07679 0.00000 0.00002 0.00000 0.00002 3.07681 D34 -1.08427 0.00000 0.00002 0.00000 0.00002 -1.08424 D35 1.03204 0.00000 0.00002 0.00000 0.00002 1.03207 D36 -1.11124 0.00000 0.00002 0.00000 0.00002 -1.11122 D37 1.01089 0.00000 0.00002 0.00000 0.00002 1.01091 D38 3.12720 0.00000 0.00002 0.00000 0.00002 3.12722 D39 -1.04232 0.00000 0.00000 0.00000 -0.00001 -1.04233 D40 1.08947 0.00000 -0.00001 0.00000 -0.00001 1.08946 D41 -3.13059 0.00000 0.00000 0.00000 -0.00001 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 -0.00001 3.12829 D43 -1.02309 0.00000 0.00000 0.00000 -0.00001 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04003 D45 1.02374 0.00000 -0.00001 0.00000 -0.00001 1.02373 D46 -3.12766 0.00000 -0.00001 0.00000 -0.00001 -3.12767 D47 -1.06453 0.00000 -0.00001 0.00000 -0.00001 -1.06454 D48 -0.02880 0.00000 0.00001 0.00000 0.00001 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04344 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13105 0.00000 0.00001 0.00000 0.00001 -2.13104 D53 1.04243 0.00000 0.00001 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00001 1.00706 D55 3.10351 0.00000 0.00000 0.00000 0.00001 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00001 -1.08916 D57 -1.13154 0.00000 0.00001 0.00000 0.00001 -1.13153 D58 0.96492 0.00000 0.00001 0.00000 0.00001 0.96493 D59 3.05543 0.00000 0.00000 0.00000 0.00001 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00001 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00001 -1.10170 D62 0.98880 0.00000 0.00000 0.00000 0.00001 0.98881 D63 2.36965 0.00000 0.00001 0.00000 0.00001 2.36966 D64 -0.78753 0.00000 0.00001 0.00000 0.00001 -0.78752 D65 -1.76459 0.00000 0.00001 0.00000 0.00001 -1.76458 D66 1.36141 0.00000 0.00001 0.00000 0.00001 1.36143 D67 0.30962 0.00000 0.00001 0.00000 0.00001 0.30964 D68 -2.84756 0.00000 0.00001 0.00000 0.00001 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00001 0.00000 0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 0.00000 0.00000 2.83196 D74 -0.30741 0.00000 -0.00001 0.00001 0.00000 -0.30741 D75 -0.32082 0.00000 -0.00001 0.00000 0.00000 -0.32082 D76 2.82299 0.00000 -0.00001 0.00001 0.00000 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02754 0.00000 0.00000 0.00000 0.00001 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 0.00001 0.00000 0.00001 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 -0.00001 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00001 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 -0.00001 0.00000 0.00000 -3.13155 D93 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D94 0.00319 0.00000 -0.00001 0.00000 -0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 -0.00001 0.00000 -0.00001 -3.10966 D102 0.02722 0.00000 0.00000 0.00000 -0.00001 0.02721 D103 0.00176 0.00000 0.00000 0.00000 -0.00001 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02215 0.00000 0.00001 0.00000 0.00001 -0.02214 D106 3.10872 0.00000 0.00001 0.00000 0.00001 3.10872 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 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00001 -0.00043 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.684903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927826 6.677305 2 9 0 -2.006907 10.812465 2.835679 3 9 0 2.412120 9.469370 -0.000033 4 8 0 1.072971 8.393425 4.471290 5 7 0 1.117305 11.169742 5.084442 6 7 0 2.151893 10.906560 5.914646 7 7 0 2.699643 12.550952 4.462328 8 7 0 -0.511431 7.358192 6.486224 9 7 0 3.789725 4.281604 11.978434 10 6 0 3.071598 11.759370 5.503059 11 6 0 1.464035 12.145413 4.227326 12 6 0 -0.104836 10.396181 5.145365 13 6 0 -0.064468 9.169064 4.193482 14 6 0 -1.365222 8.319546 4.372199 15 6 0 -1.373856 7.104360 3.433550 16 6 0 -1.499422 7.859387 5.800389 17 6 0 -2.209286 7.235727 8.040567 18 6 0 -0.890987 7.007102 7.765326 19 6 0 2.997779 4.743999 11.268302 20 6 0 0.109631 6.428903 8.681360 21 6 0 -0.108418 6.398374 10.064192 22 6 0 0.832794 5.843470 10.916301 23 6 0 2.017443 5.315981 10.389523 24 6 0 2.251183 5.348732 9.010430 25 6 0 1.300507 5.902463 8.167266 26 6 0 0.062515 9.652422 2.751407 27 6 0 1.188032 9.325445 1.997197 28 6 0 1.313342 9.799660 0.701630 29 6 0 0.353068 10.600288 0.105854 30 6 0 -0.775465 10.932649 0.846898 31 6 0 -0.899168 10.457825 2.141331 32 1 0 4.042714 11.816680 5.974080 33 1 0 0.794494 12.524857 3.468929 34 1 0 0.904562 7.946433 5.320435 35 1 0 -2.219790 8.957182 4.135898 36 1 0 -2.757801 7.022123 8.945789 37 1 0 -1.011562 6.825533 10.485836 38 1 0 0.658227 5.825310 11.985858 39 1 0 3.169866 4.940191 8.605299 40 1 0 1.475300 5.924129 7.098108 41 1 0 1.961307 8.705378 2.430207 42 1 0 0.485591 10.953815 -0.909377 43 1 0 -1.558759 11.555955 0.432575 44 1 0 -0.946165 11.045217 4.900788 45 1 0 -0.210208 10.061479 6.177671 46 1 0 -0.494722 6.482382 3.614662 47 1 0 -2.270500 6.503058 3.599950 48 1 0 -1.365123 7.426788 2.389982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904226 0.000000 3 F 8.727976 5.419683 0.000000 4 O 4.649159 4.244129 4.789959 0.000000 5 N 5.471848 3.865914 5.515406 2.843564 0.000000 6 N 5.993623 5.175375 6.092344 3.092441 1.352358 7 N 7.660587 5.274461 5.430606 4.464434 2.190561 8 N 2.553182 5.243560 7.421303 2.764416 4.375579 9 N 9.348854 12.642905 13.126095 8.980258 10.105216 10 C 7.268965 5.814014 5.996919 4.048288 2.083785 11 C 6.607179 3.969996 5.092212 3.780193 1.344174 12 C 4.096413 3.020897 5.802513 2.419222 1.447666 13 C 4.035571 2.884002 4.879471 1.404479 2.488597 14 C 2.848918 2.997883 5.891249 2.441323 3.846278 15 C 3.717712 3.808970 5.631730 2.953906 5.045658 16 C 1.733256 4.215177 7.178934 2.944300 4.279987 17 C 1.718009 6.318613 9.539276 4.985299 5.939811 18 C 2.539608 6.326728 8.790568 4.077953 5.343028 19 C 8.191605 11.531795 12.233049 7.951262 9.114081 20 C 3.986074 7.607059 9.482219 4.744688 6.035626 21 C 4.704310 8.679853 10.820015 6.054457 7.004731 22 C 6.078623 9.902084 11.610675 6.935281 7.903208 23 C 6.760618 10.171888 11.195949 6.737075 7.951142 24 C 6.292514 9.279616 9.909289 5.591255 7.112188 25 C 4.975493 7.966991 8.981274 4.462836 6.105866 26 C 5.265220 2.373881 3.622785 2.358833 2.976223 27 C 6.429389 3.622419 2.346920 2.646325 3.596877 28 C 7.599754 4.074800 1.344893 4.030584 4.596150 29 C 7.843570 3.614754 2.351570 4.944243 5.068992 30 C 6.923848 2.342252 3.608209 4.795893 4.647104 31 C 5.599975 1.354613 4.065354 3.685076 3.637980 32 H 8.069556 6.888826 6.622591 4.774560 3.125379 33 H 6.765413 3.343821 4.897592 4.260400 2.133173 34 H 4.126954 4.781715 5.735803 0.974274 3.238931 35 H 2.848867 2.275513 6.230798 3.357467 4.114774 36 H 2.453894 7.229383 10.618137 6.047845 6.865071 37 H 4.432347 8.683964 11.343055 6.555785 7.251157 38 H 6.777324 10.756414 12.649779 7.952104 8.740895 39 H 7.114981 9.724768 9.753941 5.780296 7.444243 40 H 4.914957 7.361379 7.989366 3.627598 5.630229 41 H 6.571659 4.511202 2.587080 2.247771 3.718924 42 H 8.877744 4.500886 2.596536 5.987670 6.030884 43 H 7.363204 2.555098 4.506536 5.765312 5.380553 44 H 4.130776 2.333243 6.146496 3.360562 2.075366 45 H 3.541969 3.867947 6.737300 2.709370 2.045896 46 H 4.208331 4.652219 5.517050 2.616020 5.170129 47 H 3.467269 4.384585 6.609525 3.938467 5.954737 48 H 4.613228 3.474672 4.914456 3.348213 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473356 6.432100 0.000000 9 N 9.129188 11.227744 7.624285 0.000000 10 C 1.320055 1.359439 5.759781 9.917820 0.000000 11 C 2.203395 1.321520 5.650006 11.283971 2.088249 12 C 2.438258 3.602038 3.345534 9.962253 3.475048 13 C 3.300538 4.376043 2.955622 9.967324 4.273124 14 C 4.630538 5.868224 2.474320 10.036596 5.726832 15 C 5.748345 6.878746 3.182299 10.375238 6.761217 16 C 4.757144 6.436873 1.302954 8.885035 6.016019 17 C 6.083949 8.071741 2.305144 7.760269 7.402028 18 C 5.281090 7.384897 1.379649 6.862047 6.588170 19 C 8.206968 10.361404 6.482040 1.159860 9.080688 20 C 5.645791 7.873238 2.463315 5.387456 6.876679 21 C 6.530810 8.781816 3.726329 4.831207 7.723775 22 C 7.238195 9.493641 4.871028 3.508702 8.325461 23 C 7.162206 9.377732 5.079526 2.595295 8.155123 24 C 6.362641 8.529849 4.247539 3.509262 7.353299 25 C 5.553391 7.738641 2.868480 4.832017 6.673689 26 C 3.993049 4.275883 4.420607 11.308219 4.589706 27 C 4.333054 4.331944 5.187448 11.481908 4.665071 28 C 5.394805 4.861511 6.538508 12.796395 5.475915 29 C 6.088648 5.318870 7.208860 13.881446 6.153349 30 C 5.852535 5.269404 6.681949 13.747307 6.096163 31 C 4.873216 4.766514 5.351276 12.525973 5.363042 32 H 2.099298 2.151369 6.393797 9.638134 1.080838 33 H 3.231555 2.148748 6.124046 12.220242 3.147835 34 H 3.266691 5.016000 1.926170 8.129212 4.389519 35 H 5.106430 6.101030 3.316518 10.930722 6.141675 36 H 6.955701 8.969564 3.347922 7.718645 8.262917 37 H 6.896231 9.101434 4.065803 5.634872 8.114370 38 H 8.056660 10.295880 5.827848 3.491327 9.113951 39 H 6.623704 8.678076 4.887654 3.492278 7.492312 40 H 5.165558 7.236100 2.525479 5.645532 6.256388 41 H 4.125874 4.411700 4.937673 10.680896 4.472363 42 H 7.024677 6.025620 8.283566 14.883930 6.961013 43 H 6.651598 5.946673 7.440751 14.657057 6.869600 44 H 3.262682 3.968803 4.036924 10.875118 4.124944 45 H 2.522472 4.196083 2.737462 9.113467 3.756087 46 H 5.645161 6.910141 3.002198 9.651559 6.643138 47 H 6.656291 7.875471 3.486568 10.576397 7.732313 48 H 6.074658 6.861050 4.184816 11.331507 6.938805 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346060 1.553553 0.000000 14 C 4.760561 2.549270 1.563836 0.000000 15 C 5.839171 3.921328 2.560273 1.535517 0.000000 16 C 5.443034 2.968038 2.521209 1.506481 2.487521 17 C 7.220742 4.774870 4.810208 3.917146 4.683994 18 C 6.668269 4.355237 4.256206 3.668886 4.359691 19 C 10.329987 8.891779 8.888849 8.909352 9.277168 20 C 7.372335 5.318699 5.261164 4.931389 5.495133 21 C 8.340867 6.338559 6.491832 6.137527 6.787132 22 C 9.211696 7.410131 7.553870 7.333997 7.902577 23 C 9.215209 7.603532 7.587591 7.528082 7.942593 24 C 8.348207 6.779845 6.569640 6.589181 6.879298 25 C 7.384057 5.594675 5.322105 5.229813 5.568200 26 C 3.218322 2.512413 1.526218 2.538101 3.003515 27 C 3.605811 3.567765 2.533156 3.629266 3.682336 28 C 4.237427 4.702535 3.806447 4.778966 4.684983 29 C 4.539625 5.064386 4.351027 5.133810 5.126143 30 C 4.232428 4.383418 3.849074 4.427625 4.658823 31 C 3.575480 3.107891 2.562996 3.125094 3.625036 32 H 3.131900 4.461698 5.200898 6.636395 7.615739 33 H 1.080477 2.854907 3.538946 4.812994 5.838218 34 H 4.374851 2.655334 1.924544 2.488028 3.075811 35 H 4.872755 2.750050 2.166477 1.092111 2.154495 36 H 8.144685 5.732863 5.869227 4.953818 5.683911 37 H 8.578965 6.487859 6.781065 6.303468 7.067088 38 H 10.039315 8.262414 8.510236 8.263375 8.882979 39 H 8.601844 7.243110 6.914363 7.064432 7.216372 40 H 6.851707 5.129258 4.619237 4.608380 4.789533 41 H 3.912895 3.807866 2.725418 3.871174 3.833180 42 H 5.363113 6.108966 5.433882 6.185461 6.094002 43 H 4.887216 5.066494 4.698359 5.102199 5.371847 44 H 2.733687 1.090367 2.190347 2.807900 4.226827 45 H 3.309036 1.090314 2.180516 2.761904 4.198670 46 H 6.023454 4.220532 2.781800 2.169517 1.092033 47 H 6.795331 4.715382 3.510904 2.171526 1.092348 48 H 5.800464 4.242376 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734890 6.613661 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716933 3.034776 2.503547 3.719583 1.400250 22 C 5.972915 4.411630 3.775461 2.453548 2.420880 23 C 6.316439 5.202716 4.266763 1.435435 2.792161 24 C 5.538483 4.939349 3.764799 2.453792 2.421013 25 C 4.155871 3.756633 2.486852 3.720106 1.399863 26 C 3.866641 6.243133 5.748589 10.258942 6.749640 27 C 4.882213 7.240926 6.555025 10.498486 7.364166 28 C 6.137885 8.534790 7.909061 11.834340 8.745685 29 C 6.585741 8.991418 8.551384 12.879863 9.539341 30 C 5.874191 8.214130 7.955370 12.694188 9.079973 31 C 4.527791 6.848307 6.598248 11.451445 7.747378 32 H 6.812166 8.021409 7.119130 8.896263 7.199073 33 H 5.697751 7.609039 7.193434 11.235054 8.049791 34 H 2.452972 4.195268 3.175506 7.072077 3.772351 35 H 2.120051 4.267313 4.329120 9.790053 5.699090 36 H 3.489709 1.079779 2.208781 6.611401 2.940068 37 H 4.822890 2.753569 2.729226 4.584741 2.161139 38 H 6.859515 5.077128 4.648611 2.675374 3.403673 39 H 6.179925 5.875686 4.633380 2.675760 3.403981 40 H 3.778660 4.023020 2.686509 4.593600 2.150938 41 H 4.904128 7.143518 6.283568 9.740571 6.905647 42 H 7.650930 10.059226 9.629226 13.898517 10.611240 43 H 6.517788 8.773203 8.654896 13.585940 9.854575 44 H 3.356321 5.095675 4.951262 9.788017 6.059521 45 H 2.579461 3.930848 3.509035 8.030025 4.423389 46 H 2.771817 4.805818 4.202425 8.590562 5.102895 47 H 2.697429 4.501069 4.416727 9.468510 5.611707 48 H 3.440356 5.716486 5.412510 10.249724 6.538510 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005927 9.042508 8.998183 7.904897 6.702713 27 C 8.678993 9.581271 9.337819 8.132034 7.056856 28 C 10.062192 10.964573 10.698337 9.472405 8.421641 29 C 10.818389 11.820458 11.681092 10.510621 9.378357 30 C 10.293838 11.396452 11.419675 10.343306 9.121416 31 C 8.937345 10.064396 10.147800 9.122065 7.867769 32 H 7.957320 8.390970 8.115230 7.366367 6.878061 33 H 9.046907 10.005287 10.067678 9.182971 8.135511 34 H 5.091743 5.978405 5.818371 4.709300 3.526902 35 H 6.793384 8.061473 8.385722 7.534692 6.162446 36 H 2.942638 4.261985 5.272404 5.281509 4.281309 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083861 2.157585 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147636 40 H 3.395692 3.872715 3.390748 2.142440 1.083568 41 H 8.239159 9.026509 8.651120 7.392594 6.419256 42 H 11.896390 12.887314 12.719941 11.529824 10.419487 43 H 11.021441 12.176228 12.282806 11.252772 9.998142 44 H 6.996835 8.149188 8.469554 7.717651 6.493485 45 H 5.341698 6.429158 6.724722 6.024364 4.851615 46 H 6.461635 7.448788 7.319167 6.159503 4.928018 47 H 6.817036 7.974615 8.117506 7.145025 5.828652 48 H 7.844134 8.946276 8.938116 7.824725 6.542642 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559822 5.492819 6.270292 7.037697 7.091146 33 H 3.049838 3.543601 3.918398 3.899884 3.446003 34 H 3.196771 3.609146 4.993486 5.876984 5.634936 35 H 2.758458 4.040162 4.998698 5.055754 4.099519 36 H 7.296782 8.316118 9.604950 10.031212 9.209446 37 H 8.304597 9.118375 10.487196 11.129017 10.480136 38 H 10.013828 10.597405 11.981587 12.807343 12.337618 39 H 8.131962 8.174664 9.461982 10.592998 10.567307 40 H 5.898301 6.137652 7.480702 8.486312 8.320387 41 H 2.146036 1.081634 2.145994 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752663 3.992901 4.928459 4.987721 4.059043 45 H 3.461357 4.469137 5.690059 6.121646 5.430984 46 H 3.332398 3.678431 4.770658 5.476096 5.248257 47 H 4.010172 4.743009 5.666725 5.989917 5.425468 48 H 2.668750 3.205898 3.956669 4.270893 3.875547 31 32 33 34 35 31 C 0.000000 32 H 6.399894 0.000000 33 H 2.983895 4.162719 0.000000 34 H 4.434775 5.025341 4.939854 0.000000 35 H 2.823875 7.125629 4.717951 3.490891 0.000000 36 H 7.845968 8.835488 8.537850 5.235499 5.212386 37 H 9.101480 8.415057 9.218520 5.622216 6.806281 38 H 10.990923 9.137437 10.837001 6.999123 8.928241 39 H 9.422537 7.414262 9.463184 4.995941 8.072185 40 H 7.124755 6.525122 7.563336 2.752378 5.623860 41 H 3.367021 5.154754 4.126598 3.169562 4.522649 42 H 3.386795 7.796130 4.661883 6.930399 6.063038 43 H 2.135603 7.883702 3.961820 6.556506 4.572218 44 H 2.821674 5.161010 2.696191 3.633697 2.562629 45 H 4.113854 4.605380 3.796702 2.539879 3.070297 46 H 4.258923 7.389852 6.180196 2.647849 3.061403 47 H 4.432641 8.586486 6.758212 3.889013 2.512477 48 H 3.076707 7.833365 5.640778 3.742867 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726905 2.457378 0.000000 39 H 6.291869 4.957346 4.303482 0.000000 40 H 4.747490 4.298105 4.956559 2.472107 0.000000 41 H 8.219254 8.790047 10.064953 7.332736 5.455351 42 H 11.095138 12.212086 13.878706 11.571433 9.507739 43 H 9.719473 11.124045 13.085629 11.529165 9.238632 44 H 5.985762 7.000198 8.945375 8.242358 6.075957 45 H 4.836362 5.447366 7.241157 6.598930 4.561339 46 H 5.816680 6.899124 8.475728 6.380753 4.040672 47 H 5.393040 7.007449 8.908436 7.556034 5.157838 48 H 6.714306 8.125845 9.936776 8.085756 5.700214 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475713 5.984672 4.538838 0.000000 45 H 4.538499 7.176813 6.087542 1.771949 0.000000 46 H 3.518056 6.435966 6.082680 4.762078 4.411337 47 H 4.911894 6.909364 6.005882 4.906858 4.853020 48 H 3.563923 5.172121 4.573725 4.424105 4.756260 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319096 0.0729730 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4763320250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4338757785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000009 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3521 705. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3663 3573. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 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 0.000000058 0.000002116 0.000001222 2 9 0.000000432 0.000001778 0.000001235 3 9 -0.000001440 -0.000000413 -0.000000701 4 8 -0.000000738 -0.000000264 -0.000000313 5 7 0.000001999 0.000000005 -0.000000077 6 7 0.000001457 -0.000001069 -0.000000243 7 7 0.000002314 -0.000001417 -0.000000409 8 7 -0.000000084 0.000000361 0.000000353 9 7 0.000000235 -0.000003229 -0.000002121 10 6 0.000001987 -0.000001777 -0.000000575 11 6 0.000001487 -0.000000973 0.000000016 12 6 0.000001072 0.000000360 0.000000663 13 6 -0.000000145 0.000000533 -0.000000080 14 6 -0.000000440 0.000000971 0.000000533 15 6 -0.000001636 0.000001641 0.000000530 16 6 -0.000000756 0.000001121 0.000000624 17 6 0.000000336 0.000001086 0.000000692 18 6 -0.000000027 0.000000242 0.000000447 19 6 -0.000000090 -0.000002603 -0.000001106 20 6 0.000000095 -0.000000239 -0.000000148 21 6 0.000000375 -0.000000483 -0.000000340 22 6 0.000000353 -0.000000872 -0.000000555 23 6 -0.000000228 -0.000001542 -0.000001207 24 6 -0.000000459 -0.000001924 -0.000001321 25 6 -0.000000966 -0.000000814 -0.000000736 26 6 -0.000000438 0.000000617 0.000000412 27 6 -0.000001044 -0.000000096 -0.000000230 28 6 -0.000000988 -0.000000137 -0.000000199 29 6 -0.000000806 0.000000804 0.000000178 30 6 -0.000000482 0.000001247 0.000000674 31 6 0.000000167 0.000001048 0.000001233 32 1 0.000002288 -0.000002367 -0.000000949 33 1 0.000001770 -0.000000054 0.000000363 34 1 -0.000000425 -0.000000328 -0.000000375 35 1 -0.000000274 0.000001769 0.000001107 36 1 0.000000431 0.000001581 0.000000922 37 1 0.000000983 0.000000169 0.000000274 38 1 0.000000911 -0.000001157 -0.000000426 39 1 -0.000000972 -0.000002264 -0.000001645 40 1 -0.000000895 -0.000000955 -0.000000896 41 1 -0.000001007 -0.000000584 -0.000000685 42 1 -0.000001025 0.000000880 0.000000286 43 1 -0.000000102 0.000001966 0.000001104 44 1 0.000001416 0.000000975 0.000000718 45 1 0.000001256 0.000000214 0.000000443 46 1 -0.000002029 0.000000754 0.000000023 47 1 -0.000001990 0.000001888 0.000000757 48 1 -0.000001938 0.000001434 0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003229 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 0.000000752 RMS 0.000000145 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 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 DE= -1.89D-10 DEPred=-9.68D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00000 0.00097 0.00149 0.00227 Eigenvalues --- 0.00412 0.00615 0.00701 0.00905 0.00952 Eigenvalues --- 0.01043 0.01359 0.01419 0.01500 0.01689 Eigenvalues --- 0.01796 0.01838 0.01918 0.02014 0.02041 Eigenvalues --- 0.02108 0.02164 0.02192 0.02219 0.02292 Eigenvalues --- 0.02335 0.02450 0.02472 0.02682 0.02800 Eigenvalues --- 0.02930 0.03025 0.03399 0.03531 0.03811 Eigenvalues --- 0.04081 0.04240 0.04867 0.05040 0.05231 Eigenvalues --- 0.05453 0.05540 0.05777 0.06249 0.06728 Eigenvalues --- 0.07169 0.07837 0.07945 0.08179 0.09455 Eigenvalues --- 0.10644 0.11018 0.11637 0.12706 0.13095 Eigenvalues --- 0.13689 0.14150 0.14215 0.15049 0.15100 Eigenvalues --- 0.15471 0.15500 0.15561 0.15756 0.15950 Eigenvalues --- 0.16343 0.16858 0.17538 0.18551 0.18813 Eigenvalues --- 0.18916 0.19965 0.20678 0.20985 0.21154 Eigenvalues --- 0.21594 0.22103 0.22180 0.22415 0.23325 Eigenvalues --- 0.23760 0.24231 0.24504 0.25065 0.25422 Eigenvalues --- 0.26724 0.27257 0.27562 0.28520 0.29003 Eigenvalues --- 0.29791 0.30409 0.31828 0.32972 0.33499 Eigenvalues --- 0.33699 0.34101 0.34160 0.34341 0.34803 Eigenvalues --- 0.34960 0.35145 0.35378 0.35402 0.35607 Eigenvalues --- 0.35620 0.35751 0.35914 0.36006 0.36158 Eigenvalues --- 0.36558 0.37368 0.37743 0.38446 0.39144 Eigenvalues --- 0.40402 0.41385 0.41749 0.42381 0.42757 Eigenvalues --- 0.44095 0.44448 0.45453 0.46392 0.46934 Eigenvalues --- 0.47864 0.48225 0.48697 0.49407 0.50624 Eigenvalues --- 0.51089 0.52494 0.53336 0.57121 0.57861 Eigenvalues --- 0.60333 0.63784 1.24830 Eigenvalue 1 is 5.50D-10 Eigenvector: D19 D18 D17 D65 D75 1 0.29583 0.26679 0.20564 0.17423 0.16993 D76 D63 D73 D74 D67 1 0.16887 0.16551 0.16095 0.15989 0.15779 Eigenvalue 2 is 4.06D-06 Eigenvector: D66 D65 D68 D67 D64 1 0.29967 0.29852 0.28464 0.28350 0.28053 D63 D76 D70 D75 D29 1 0.27938 -0.17250 0.17226 -0.14866 -0.13341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 233 232 231 230 229 RFO step: Lambda=-1.25877231D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.70354 0.32344 0.07090 0.00466 -0.10254 Iteration 1 RMS(Cart)= 0.00008245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00001 0.00001 3.24657 R3 2.55985 0.00000 0.00000 0.00001 0.00001 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54147 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54012 0.00000 0.00000 0.00002 0.00001 2.54013 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56895 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00001 0.00001 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00002 0.00001 2.78675 R32 2.71258 0.00000 0.00000 -0.00001 -0.00001 2.71257 R33 2.64609 0.00000 0.00000 0.00001 0.00001 2.64609 R34 2.64536 0.00000 0.00000 0.00001 0.00001 2.64537 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 -0.00001 -0.00001 2.64502 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00002 0.00002 1.86064 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 -0.00001 -0.00001 2.11299 A5 2.25552 0.00000 0.00000 0.00001 0.00001 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00001 0.00001 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00001 0.00001 1.95450 A16 1.90063 0.00000 0.00000 0.00003 0.00003 1.90066 A17 1.86029 0.00000 0.00000 -0.00003 -0.00003 1.86026 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91786 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86964 0.00000 0.00000 -0.00001 -0.00001 1.86963 A24 1.91500 0.00000 0.00000 -0.00002 -0.00002 1.91498 A25 1.90809 0.00000 0.00000 0.00002 0.00002 1.90811 A26 1.92754 0.00000 0.00000 0.00001 0.00001 1.92755 A27 1.94413 0.00000 0.00000 0.00001 0.00001 1.94414 A28 1.92663 0.00000 0.00000 -0.00001 -0.00001 1.92662 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91484 0.00000 0.00000 -0.00001 -0.00001 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00001 0.00001 1.88996 A33 1.92286 0.00000 0.00000 -0.00001 -0.00001 1.92284 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00001 0.00001 1.92878 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 -0.00001 -0.00001 2.14639 A41 2.15192 0.00000 0.00000 0.00001 0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00001 0.00001 2.10974 A44 2.24729 0.00000 0.00000 -0.00001 -0.00001 2.24728 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 -0.00001 -0.00001 2.10028 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07646 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 -0.00001 -0.00001 2.10633 A64 2.08526 0.00000 0.00000 -0.00001 -0.00001 2.08526 A65 2.09157 0.00000 0.00000 0.00001 0.00001 2.09158 A66 2.09924 0.00000 0.00000 -0.00001 -0.00001 2.09923 A67 2.13976 0.00000 0.00000 0.00001 0.00001 2.13977 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 -0.00001 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00001 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 -0.00001 -0.00001 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14150 0.00000 0.00001 -0.00002 -0.00002 3.14148 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00005 0.00005 0.00031 D2 3.12762 0.00000 0.00000 0.00005 0.00005 3.12767 D3 0.00807 0.00000 0.00000 -0.00004 -0.00003 0.00803 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26448 0.00000 0.00000 -0.00003 -0.00003 1.26445 D6 -0.84895 0.00000 0.00000 -0.00001 -0.00001 -0.84896 D7 -2.94999 0.00000 0.00000 -0.00001 -0.00002 -2.95000 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 -0.00002 -0.00002 3.08665 D10 -0.00608 0.00000 0.00000 0.00000 0.00001 -0.00608 D11 -3.14014 0.00000 0.00000 -0.00001 -0.00002 -3.14016 D12 -3.08132 0.00000 0.00000 0.00003 0.00003 -3.08129 D13 0.06781 0.00000 0.00000 0.00001 0.00001 0.06782 D14 -1.58259 0.00000 -0.00001 -0.00007 -0.00008 -1.58267 D15 2.55897 0.00000 -0.00001 -0.00009 -0.00010 2.55886 D16 0.51527 0.00000 -0.00001 -0.00009 -0.00011 0.51516 D17 1.48601 0.00000 -0.00001 -0.00010 -0.00010 1.48590 D18 -0.65562 0.00000 -0.00001 -0.00012 -0.00013 -0.65575 D19 -2.69932 0.00000 -0.00001 -0.00012 -0.00013 -2.69945 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00262 D21 3.13200 0.00000 0.00000 0.00002 0.00002 3.13202 D22 -0.00085 0.00000 0.00000 0.00001 0.00001 -0.00085 D23 -3.13534 0.00000 0.00000 -0.00002 -0.00002 -3.13536 D24 0.00412 0.00000 0.00000 -0.00001 -0.00001 0.00411 D25 3.13783 0.00000 0.00000 0.00001 0.00001 3.13784 D26 -0.00853 0.00000 0.00000 -0.00005 -0.00005 -0.00857 D27 -3.13584 0.00000 0.00000 -0.00005 -0.00005 -3.13589 D28 0.01515 0.00000 0.00000 0.00002 0.00002 0.01517 D29 -3.13630 0.00000 0.00000 -0.00001 -0.00001 -3.13630 D30 0.95272 0.00000 -0.00001 -0.00003 -0.00004 0.95268 D31 3.07485 0.00000 -0.00001 -0.00002 -0.00003 3.07482 D32 -1.09202 0.00000 -0.00001 -0.00002 -0.00003 -1.09206 D33 3.07681 0.00000 -0.00001 0.00001 0.00000 3.07682 D34 -1.08424 0.00000 -0.00001 0.00002 0.00001 -1.08424 D35 1.03207 0.00000 -0.00001 0.00002 0.00001 1.03208 D36 -1.11122 0.00000 -0.00001 0.00001 0.00000 -1.11122 D37 1.01091 0.00000 -0.00001 0.00001 0.00001 1.01091 D38 3.12722 0.00000 -0.00001 0.00002 0.00001 3.12723 D39 -1.04233 0.00000 0.00000 -0.00001 -0.00001 -1.04234 D40 1.08946 0.00000 0.00000 -0.00002 -0.00002 1.08944 D41 -3.13060 0.00000 0.00000 -0.00002 -0.00002 -3.13062 D42 3.12829 0.00000 0.00000 -0.00001 -0.00001 3.12829 D43 -1.02310 0.00000 0.00000 -0.00002 -0.00001 -1.02311 D44 1.04003 0.00000 0.00000 -0.00002 -0.00001 1.04001 D45 1.02373 0.00000 0.00000 -0.00002 -0.00001 1.02371 D46 -3.12767 0.00000 0.00000 -0.00002 -0.00002 -3.12769 D47 -1.06454 0.00000 0.00000 -0.00003 -0.00002 -1.06456 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00001 0.00001 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 -0.00001 -0.00001 -2.13106 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04242 D54 1.00706 0.00000 0.00000 0.00007 0.00007 1.00712 D55 3.10352 0.00000 0.00000 0.00006 0.00006 3.10358 D56 -1.08916 0.00000 0.00000 0.00007 0.00007 -1.08909 D57 -1.13153 0.00000 0.00000 0.00008 0.00008 -1.13146 D58 0.96493 0.00000 0.00000 0.00007 0.00007 0.96500 D59 3.05544 0.00000 0.00000 0.00008 0.00008 3.05552 D60 3.08502 0.00000 0.00000 0.00007 0.00007 3.08509 D61 -1.10170 0.00000 0.00000 0.00007 0.00006 -1.10163 D62 0.98881 0.00000 0.00000 0.00007 0.00007 0.98888 D63 2.36966 0.00000 0.00000 -0.00001 -0.00002 2.36965 D64 -0.78752 0.00000 0.00000 -0.00001 -0.00001 -0.78753 D65 -1.76458 0.00000 0.00000 -0.00001 -0.00001 -1.76459 D66 1.36143 0.00000 0.00000 0.00000 -0.00001 1.36142 D67 0.30964 0.00000 0.00000 0.00000 -0.00001 0.30963 D68 -2.84754 0.00000 0.00000 0.00000 -0.00001 -2.84755 D69 -0.01466 0.00000 0.00000 0.00002 0.00002 -0.01464 D70 3.13764 0.00000 0.00000 0.00005 0.00004 3.13768 D71 3.10445 0.00000 0.00000 -0.00002 -0.00002 3.10442 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 -0.00002 -0.00002 2.83194 D74 -0.30741 0.00000 0.00001 -0.00002 -0.00002 -0.30743 D75 -0.32082 0.00000 0.00000 -0.00005 -0.00005 -0.32087 D76 2.82299 0.00000 0.00001 -0.00005 -0.00004 2.82294 D77 3.13259 0.00000 0.00000 0.00000 0.00001 3.13260 D78 -0.02753 0.00000 0.00000 0.00001 0.00001 -0.02752 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00001 0.00001 3.11187 D81 -3.13624 0.00000 0.00000 -0.00002 -0.00002 -3.13625 D82 -0.00116 0.00000 0.00000 -0.00001 -0.00001 -0.00117 D83 0.00753 0.00000 0.00000 -0.00002 -0.00002 0.00752 D84 -3.14058 0.00000 0.00000 -0.00001 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13921 0.00000 0.00000 0.00001 0.00001 3.13922 D87 -3.11603 0.00000 0.00000 0.00000 0.00001 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 -0.00002 -0.00002 3.13795 D90 0.00040 0.00000 0.00000 -0.00002 -0.00002 0.00038 D91 0.00602 0.00000 0.00000 -0.00001 -0.00002 0.00600 D92 -3.13155 0.00000 0.00000 -0.00001 -0.00001 -3.13156 D93 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D94 0.00318 0.00000 0.00000 0.00001 0.00001 0.00319 D95 -0.00401 0.00000 0.00000 0.00001 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00001 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00001 0.00001 3.13842 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 -0.00001 -0.00001 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00001 0.02722 D103 0.00176 0.00000 0.00000 -0.00001 0.00000 0.00175 D104 3.13863 0.00000 0.00000 0.00001 0.00001 3.13864 D105 -0.02214 0.00000 0.00000 -0.00001 -0.00001 -0.02215 D106 3.10872 0.00000 0.00000 -0.00001 -0.00001 3.10871 D107 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00194 0.00000 0.00000 -0.00002 -0.00002 -0.00195 D109 3.13917 0.00000 0.00000 0.00003 0.00003 3.13920 D110 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00042 D111 0.00234 0.00000 0.00000 0.00001 0.00001 0.00235 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 -0.00001 -0.00001 -3.14044 D114 0.00063 0.00000 0.00000 -0.00001 -0.00001 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00001 0.00001 3.14023 D117 0.00069 0.00000 0.00000 -0.00002 -0.00002 0.00067 D118 3.14116 0.00000 0.00000 0.00000 0.00001 3.14117 D119 -3.14036 0.00000 0.00000 -0.00003 -0.00003 -3.14039 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00003 0.00003 3.13179 D122 0.00071 0.00000 0.00000 0.00003 0.00003 0.00074 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000506 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-5.331890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992902 7.927844 6.677303 2 9 0 -2.006943 10.812440 2.835603 3 9 0 2.412148 9.469337 -0.000010 4 8 0 1.072958 8.393454 4.471279 5 7 0 1.117246 11.169743 5.084505 6 7 0 2.151757 10.906599 5.914813 7 7 0 2.699669 12.550889 4.462444 8 7 0 -0.511434 7.358173 6.486187 9 7 0 3.789774 4.281631 11.978392 10 6 0 3.071509 11.759370 5.503255 11 6 0 1.464071 12.145361 4.227355 12 6 0 -0.104896 10.396176 5.145360 13 6 0 -0.064492 9.169075 4.193467 14 6 0 -1.365247 8.319554 4.372182 15 6 0 -1.373903 7.104364 3.433532 16 6 0 -1.499424 7.859386 5.800368 17 6 0 -2.209252 7.235797 8.040581 18 6 0 -0.890964 7.007136 7.765314 19 6 0 2.997829 4.744018 11.268253 20 6 0 0.109662 6.428915 8.681338 21 6 0 -0.108340 6.398458 10.064182 22 6 0 0.832875 5.843542 10.916280 23 6 0 2.017481 5.315986 10.389484 24 6 0 2.251173 5.348661 9.010379 25 6 0 1.300493 5.902388 8.167220 26 6 0 0.062504 9.652427 2.751394 27 6 0 1.188041 9.325452 1.997209 28 6 0 1.313369 9.799650 0.701638 29 6 0 0.353105 10.600267 0.105836 30 6 0 -0.775437 10.932638 0.846858 31 6 0 -0.899174 10.457813 2.141289 32 1 0 4.042589 11.816681 5.974348 33 1 0 0.794611 12.524765 3.468862 34 1 0 0.904575 7.946463 5.320427 35 1 0 -2.219813 8.957200 4.135893 36 1 0 -2.757742 7.022214 8.945823 37 1 0 -1.011454 6.825677 10.485830 38 1 0 0.658339 5.825431 11.985842 39 1 0 3.169825 4.940062 8.605236 40 1 0 1.475239 5.923999 7.098054 41 1 0 1.961305 8.705390 2.430242 42 1 0 0.485640 10.953774 -0.909399 43 1 0 -1.558731 11.555933 0.432517 44 1 0 -0.946238 11.045198 4.900785 45 1 0 -0.210270 10.061446 6.177658 46 1 0 -0.494803 6.482352 3.614692 47 1 0 -2.270581 6.503103 3.599898 48 1 0 -1.365108 7.426779 2.389960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904250 0.000000 3 F 8.727959 5.419685 0.000000 4 O 4.649144 4.244139 4.789925 0.000000 5 N 5.471767 3.865978 5.515472 2.843551 0.000000 6 N 5.993487 5.175441 6.092508 3.092490 1.352357 7 N 7.660516 5.274563 5.430665 4.464362 2.190567 8 N 2.553181 5.243593 7.421260 2.764409 4.375543 9 N 9.348856 12.642942 13.126015 8.980252 10.105156 10 C 7.268841 5.814096 5.997077 4.048280 2.083783 11 C 6.607140 3.970087 5.092207 3.780116 1.344182 12 C 4.096351 3.020933 5.802531 2.419218 1.447667 13 C 4.035551 2.884017 4.879462 1.404478 2.488599 14 C 2.848908 2.997887 5.891245 2.441336 3.846265 15 C 3.717704 3.808948 5.631739 2.953947 5.045675 16 C 1.733256 4.215202 7.178908 2.944292 4.279940 17 C 1.718011 6.318631 9.539242 4.985277 5.939689 18 C 2.539608 6.326752 8.790519 4.077932 5.342934 19 C 8.191607 11.531829 12.232964 7.951250 9.114016 20 C 3.986081 7.607097 9.482163 4.744676 6.035552 21 C 4.704324 8.679878 10.819940 6.054423 7.004599 22 C 6.078635 9.902113 11.610593 6.935252 7.903093 23 C 6.760623 10.171928 11.195878 6.737068 7.951082 24 C 6.292515 9.279670 9.909237 5.591278 7.112192 25 C 4.975496 7.967050 8.981233 4.462865 6.105878 26 C 5.265212 2.373885 3.622785 2.358821 2.976262 27 C 6.429375 3.622424 2.346918 2.646297 3.596918 28 C 7.599750 4.074803 1.344891 4.030556 4.596209 29 C 7.843582 3.614758 2.351566 4.944220 5.069059 30 C 6.923873 2.342255 3.608203 4.795878 4.647162 31 C 5.599988 1.354616 4.065353 3.685069 3.638037 32 H 8.069407 6.888908 6.622787 4.774558 3.125377 33 H 6.765429 3.343916 4.897462 4.260287 2.133186 34 H 4.126958 4.781747 5.735762 0.974272 3.238891 35 H 2.848860 2.275518 6.230814 3.357474 4.114751 36 H 2.453905 7.229405 10.618102 6.047818 6.864933 37 H 4.432357 8.683965 11.342964 6.555724 7.250972 38 H 6.777336 10.756433 12.649686 7.952063 8.740751 39 H 7.114982 9.724835 9.753905 5.780344 7.444297 40 H 4.914948 7.361449 7.989351 3.627670 5.630308 41 H 6.571626 4.511205 2.587083 2.247732 3.718949 42 H 8.877756 4.500888 2.596531 5.987644 6.030958 43 H 7.363235 2.555093 4.506533 5.765298 5.380612 44 H 4.130707 2.333291 6.146534 3.360560 2.075387 45 H 3.541884 3.867991 6.737302 2.709354 2.045875 46 H 4.208269 4.652226 5.517111 2.616090 5.170173 47 H 3.467283 4.384522 6.609525 3.938526 5.954743 48 H 4.613251 3.474658 4.914434 3.348211 5.237598 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 4.473297 6.432030 0.000000 9 N 9.129090 11.227574 7.624291 0.000000 10 C 1.320053 1.359432 5.759702 9.917655 0.000000 11 C 2.203397 1.321522 5.649966 11.283870 2.088245 12 C 2.438252 3.602047 3.345527 9.962251 3.475044 13 C 3.300574 4.376026 2.955620 9.967324 4.273134 14 C 4.630533 5.868209 2.474322 10.036608 5.726819 15 C 5.748394 6.878756 3.182291 10.375260 6.761251 16 C 4.757071 6.436817 1.302954 8.885040 6.015943 17 C 6.083755 8.071602 2.305147 7.760269 7.401835 18 C 5.280939 7.384767 1.379650 6.862050 6.588006 19 C 8.206861 10.361234 6.482043 1.159861 9.080517 20 C 5.645659 7.873104 2.463324 5.387451 6.876518 21 C 6.530592 8.781616 3.726336 4.831196 7.723527 22 C 7.238001 9.493440 4.871036 3.508690 8.325223 23 C 7.162099 9.377580 5.079534 2.595293 8.154962 24 C 6.362632 8.529768 4.247549 3.509267 7.353235 25 C 5.553388 7.738580 2.868494 4.832019 6.673638 26 C 3.993138 4.275910 4.420599 11.308205 4.589778 27 C 4.333175 4.331957 5.187420 11.481863 4.665166 28 C 5.394945 4.861564 6.538481 12.796340 5.476047 29 C 6.088777 5.318959 7.208848 13.881407 6.153485 30 C 5.852633 5.269493 6.681956 13.747294 6.096270 31 C 4.873303 4.766592 5.351285 12.525976 5.363133 32 H 2.099295 2.151360 6.393700 9.637917 1.080837 33 H 3.231561 2.148752 6.124025 12.220163 3.147833 34 H 3.266675 5.015898 1.926178 8.129199 4.389452 35 H 5.106402 6.101027 3.316524 10.930731 6.141654 36 H 6.955476 8.969407 3.347922 7.718629 8.262692 37 H 6.895943 9.101190 4.065798 5.634865 8.114059 38 H 8.056423 10.295646 5.827853 3.491313 9.113668 39 H 6.623776 8.678045 4.887668 3.492284 7.492324 40 H 5.165660 7.236114 2.525491 5.645542 6.256438 41 H 4.125995 4.411676 4.937623 10.680829 4.472444 42 H 7.024817 6.025728 8.283551 14.883883 6.961167 43 H 6.651686 5.946782 7.440763 14.657054 6.869708 44 H 3.262673 3.968864 4.036918 10.875117 4.124960 45 H 2.522408 4.196073 2.737440 9.113459 3.756040 46 H 5.645246 6.910172 3.002136 9.651542 6.643205 47 H 6.656327 7.875474 3.486605 10.576484 7.732337 48 H 6.074708 6.861057 4.184799 11.331496 6.938842 11 12 13 14 15 11 C 0.000000 12 C 2.522705 0.000000 13 C 3.346033 1.553547 0.000000 14 C 4.760548 2.549245 1.563837 0.000000 15 C 5.839170 3.921321 2.560291 1.535521 0.000000 16 C 5.443001 2.968004 2.521199 1.506477 2.487514 17 C 7.220652 4.774789 4.810181 3.917145 4.684014 18 C 6.668186 4.355187 4.256187 3.668886 4.359704 19 C 10.329886 8.891772 8.888844 8.909359 9.277183 20 C 7.372255 5.318678 5.261159 4.931399 5.495149 21 C 8.340738 6.338499 6.491805 6.137531 6.787155 22 C 9.211571 7.410088 7.553850 7.334002 7.902598 23 C 9.215122 7.603529 7.587591 7.528093 7.942610 24 C 8.348172 6.779885 6.569666 6.589201 6.879309 25 C 7.384037 5.594720 5.322137 5.229835 5.568208 26 C 3.218318 2.512421 1.526215 2.538105 3.003532 27 C 3.605778 3.567771 2.533149 3.629271 3.682365 28 C 4.237424 4.702551 3.806442 4.778971 4.685002 29 C 4.539657 5.064407 4.351026 5.133819 5.126154 30 C 4.232476 4.383439 3.849076 4.427639 4.658833 31 C 3.575531 3.107913 2.563001 3.125102 3.625035 32 H 3.131895 4.461691 5.200911 6.636379 7.615777 33 H 1.080480 2.854934 3.538894 4.812980 5.838189 34 H 4.374767 2.655328 1.924554 2.488062 3.075868 35 H 4.872755 2.750009 2.166475 1.092112 2.154502 36 H 8.144586 5.732777 5.869199 4.953820 5.683935 37 H 8.578798 6.487753 6.781009 6.303454 7.067103 38 H 10.039165 8.262350 8.510203 8.263375 8.883000 39 H 8.601847 7.243184 6.914410 7.064460 7.216384 40 H 6.851744 5.129348 4.619299 4.608408 4.789530 41 H 3.912833 3.807861 2.725403 3.871169 3.833209 42 H 5.363157 6.108990 5.433879 6.185467 6.094007 43 H 4.887285 5.066514 4.698360 5.102210 5.371845 44 H 2.733762 1.090368 2.190345 2.807868 4.226807 45 H 3.309048 1.090315 2.180502 2.761866 4.198643 46 H 6.023473 4.220544 2.781839 2.169510 1.092032 47 H 6.795323 4.715365 3.510920 2.171531 1.092348 48 H 5.800457 4.242367 2.824860 2.173994 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431311 0.000000 18 C 2.226559 1.365994 0.000000 19 C 7.734893 6.613662 5.702193 0.000000 20 C 3.596581 2.537516 1.474684 4.227590 0.000000 21 C 4.716941 3.034786 2.503554 3.719576 1.400253 22 C 5.972922 4.411638 3.775468 2.453541 2.420881 23 C 6.316446 5.202719 4.266768 1.435432 2.792158 24 C 5.538492 4.939350 3.764805 2.453790 2.421010 25 C 4.155884 3.756638 2.486862 3.720104 1.399867 26 C 3.866634 6.243115 5.748571 10.258924 6.749629 27 C 4.882196 7.240898 6.554989 10.498435 7.364130 28 C 6.137872 8.534769 7.909029 11.834280 8.745649 29 C 6.585741 8.991413 8.551369 12.879821 9.539323 30 C 5.874205 8.214140 7.955371 12.694173 9.079978 31 C 4.527801 6.848309 6.598249 11.451444 7.747388 32 H 6.812075 8.021180 7.118935 8.896040 7.198870 33 H 5.697743 7.609007 7.193392 11.234977 8.049749 34 H 2.452985 4.195260 3.175495 7.072059 3.772342 35 H 2.120055 4.267309 4.329120 9.790059 5.699100 36 H 3.489715 1.079779 2.208775 6.611388 2.940061 37 H 4.822886 2.753573 2.729222 4.584739 2.161136 38 H 6.859519 5.077134 4.648616 2.675370 3.403673 39 H 6.179938 5.875688 4.633387 2.675757 3.403979 40 H 3.778669 4.023015 2.686511 4.593603 2.150937 41 H 4.904092 7.143470 6.283510 9.740498 6.905587 42 H 7.650928 10.059222 9.629208 13.898467 10.611218 43 H 6.517807 8.773220 8.654905 13.585934 9.854588 44 H 3.356286 5.095592 4.951214 9.788012 6.059502 45 H 2.579406 3.930738 3.508961 8.030013 4.423353 46 H 2.771762 4.805779 4.202380 8.590534 5.102855 47 H 2.697454 4.501141 4.416795 9.468590 5.611782 48 H 3.440359 5.716518 5.412517 10.249708 6.538510 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407630 1.399686 0.000000 24 C 2.789243 2.426713 1.399147 0.000000 25 C 2.414407 2.789168 2.407571 1.386117 0.000000 26 C 8.005896 9.042480 8.998171 7.904908 6.702730 27 C 8.678937 9.581214 9.337777 8.132015 7.056845 28 C 10.062137 10.964514 10.698289 9.472379 8.421623 29 C 10.818354 11.820419 11.681062 10.510610 9.378354 30 C 10.293826 11.396439 11.419671 10.343318 9.121436 31 C 8.937338 10.064390 10.147807 9.122090 7.867800 32 H 7.957015 8.390670 8.115019 7.366271 6.877982 33 H 9.046834 10.005211 10.067618 9.182944 8.135501 34 H 5.091712 5.978377 5.818360 4.709316 3.526929 35 H 6.793385 8.061477 8.385732 7.534712 6.162470 36 H 2.942640 4.261982 5.272392 5.281494 4.281297 37 H 1.084397 2.133406 3.385689 3.873405 3.401987 38 H 2.146843 1.083861 2.157582 3.408492 3.873004 39 H 3.873217 3.408597 2.157025 1.083981 2.147634 40 H 3.395695 3.872719 3.390755 2.142445 1.083568 41 H 8.239078 9.026426 8.651055 7.392554 6.419222 42 H 11.896352 12.887270 12.719904 11.529805 10.419477 43 H 11.021441 12.176226 12.282810 11.252791 9.998168 44 H 6.996780 8.149149 8.469552 7.717689 6.493527 45 H 5.341623 6.429106 6.724712 6.024397 4.851652 46 H 6.461602 7.448757 7.319138 6.159470 4.927977 47 H 6.817126 7.974704 8.117586 7.145089 5.828710 48 H 7.844144 8.946279 8.938106 7.824705 6.542625 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825213 2.428901 1.384946 0.000000 30 C 2.443018 2.785964 2.380727 1.390393 0.000000 31 C 1.394883 2.378963 2.720500 2.394069 1.384312 32 H 5.559901 5.492932 6.270449 7.037854 7.091266 33 H 3.049765 3.543466 3.918277 3.899816 3.445986 34 H 3.196768 3.609119 4.993458 5.876968 5.634935 35 H 2.758469 4.040179 4.998721 5.055783 4.099552 36 H 7.296764 8.316090 9.604931 10.031212 9.209461 37 H 8.304542 9.118297 10.487122 11.128964 10.480105 38 H 10.013789 10.597336 11.981517 12.807294 12.337594 39 H 8.131993 8.174665 9.461971 10.593000 10.567331 40 H 5.898344 6.137670 7.480710 8.486330 8.320424 41 H 2.146035 1.081635 2.145996 3.402901 3.867492 42 H 3.908191 3.404874 2.147691 1.083160 2.162222 43 H 3.410121 3.868858 3.377264 2.162206 1.083386 44 H 2.752681 3.992922 4.928494 4.987765 4.059084 45 H 3.461356 4.469129 5.690062 6.121662 5.431005 46 H 3.332455 3.678510 4.770728 5.476153 5.248305 47 H 4.010173 4.743030 5.666730 5.989904 5.425446 48 H 2.668749 3.205898 3.956664 4.270891 3.875554 31 32 33 34 35 31 C 0.000000 32 H 6.399991 0.000000 33 H 2.983898 4.162716 0.000000 34 H 4.434783 5.025269 4.939760 0.000000 35 H 2.823893 7.125603 4.717966 3.490918 0.000000 36 H 7.845974 8.835218 8.537821 5.235485 5.212386 37 H 9.101450 8.414686 9.218423 5.622163 6.806263 38 H 10.990907 9.137083 10.836909 6.999084 8.928238 39 H 9.422577 7.414255 9.463177 4.995977 8.072213 40 H 7.124804 6.525159 7.563360 2.752450 5.623888 41 H 3.367020 5.154858 4.126443 3.169514 4.522655 42 H 3.386796 7.796311 4.661829 6.930379 6.063066 43 H 2.135599 7.883823 3.961848 6.556509 4.572247 44 H 2.821712 5.161019 2.696308 3.633698 2.562574 45 H 4.113875 4.605323 3.796749 2.539857 3.070248 46 H 4.258958 7.389924 6.180179 2.647907 3.061402 47 H 4.432610 8.586515 6.758179 3.889103 2.512462 48 H 3.076703 7.833407 5.640734 3.742882 2.474064 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.726903 2.457383 0.000000 39 H 6.291853 4.957345 4.303480 0.000000 40 H 4.747469 4.298103 4.956563 2.472115 0.000000 41 H 8.219202 8.789944 10.064859 7.332719 5.455352 42 H 11.095139 12.212032 13.878652 11.571425 9.507748 43 H 9.719497 11.124026 13.085617 11.529195 9.238671 44 H 5.985673 7.000096 8.945315 8.242428 6.076037 45 H 4.836247 5.447242 7.241085 6.598997 4.561419 46 H 5.816640 6.899082 8.475697 6.380728 4.040623 47 H 5.393118 7.007533 8.908528 7.556092 5.157871 48 H 6.714346 8.125854 9.936781 8.085731 5.700182 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950470 2.518489 0.000000 44 H 4.475722 5.984720 4.538879 0.000000 45 H 4.538475 7.176832 6.087568 1.771953 0.000000 46 H 3.518138 6.436016 6.082714 4.762078 4.411311 47 H 4.911927 6.909341 6.005841 4.906813 4.852992 48 H 3.563916 5.172112 4.573728 4.424099 4.756235 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774639 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319078 0.0729734 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 3126.4772340892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4347778572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000083 0.000014 -0.000022 Rot= 1.000000 -0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1820. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1109 589. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1820. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3645 3466. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738101 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 0.000000136 0.000005028 0.000004775 2 9 0.000003001 0.000001472 0.000000707 3 9 0.000000403 -0.000000301 -0.000001266 4 8 -0.000000159 -0.000000190 -0.000000752 5 7 0.000002437 0.000006431 -0.000007140 6 7 0.000000628 -0.000002713 -0.000000355 7 7 -0.000003141 0.000001304 -0.000003488 8 7 0.000002103 0.000003765 0.000003348 9 7 -0.000000528 -0.000002442 -0.000003415 10 6 0.000007826 -0.000005037 0.000003054 11 6 -0.000000557 -0.000005352 0.000000909 12 6 0.000002880 0.000001868 0.000004131 13 6 -0.000000591 -0.000001878 -0.000000356 14 6 0.000000628 -0.000002051 -0.000002934 15 6 -0.000000007 0.000003854 0.000000947 16 6 -0.000003960 -0.000002003 0.000002126 17 6 0.000001911 -0.000001367 -0.000001666 18 6 0.000001226 -0.000003701 0.000000804 19 6 0.000001574 -0.000004725 0.000001851 20 6 -0.000000963 0.000001674 -0.000001047 21 6 -0.000000799 -0.000000567 -0.000005591 22 6 -0.000002056 0.000000824 0.000001209 23 6 0.000001838 -0.000001987 -0.000005415 24 6 0.000000833 -0.000002904 -0.000000226 25 6 -0.000005551 0.000002242 0.000001196 26 6 0.000000170 0.000001236 -0.000000743 27 6 -0.000002275 -0.000000172 -0.000000099 28 6 -0.000001110 -0.000001899 0.000000743 29 6 -0.000001259 0.000001825 0.000000128 30 6 -0.000003604 0.000000162 0.000001945 31 6 -0.000000312 0.000002502 0.000001890 32 1 0.000002254 -0.000001910 -0.000000108 33 1 0.000002802 -0.000000826 0.000002768 34 1 -0.000002681 -0.000000873 0.000000621 35 1 0.000000213 0.000000936 0.000001477 36 1 -0.000000676 0.000002067 0.000000644 37 1 0.000001437 0.000000102 0.000001181 38 1 0.000001256 -0.000001078 0.000000008 39 1 -0.000000910 -0.000002324 -0.000001600 40 1 0.000000026 -0.000001200 -0.000001428 41 1 -0.000000864 -0.000000109 -0.000001375 42 1 -0.000000804 0.000001548 -0.000000380 43 1 0.000000195 0.000002131 0.000000638 44 1 0.000003153 0.000001960 0.000000471 45 1 -0.000000616 0.000000691 -0.000000130 46 1 -0.000001727 -0.000000109 -0.000000787 47 1 -0.000001752 0.000002090 0.000001315 48 1 -0.000002026 0.000002005 0.000001416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007826 RMS 0.000002333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007035 RMS 0.000001377 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 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 DE= 1.78D-09 DEPred=-5.33D-11 R=-3.34D+01 Trust test=-3.34D+01 RLast= 4.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00002 0.00150 0.00220 0.00381 Eigenvalues --- 0.00424 0.00433 0.00629 0.00903 0.00970 Eigenvalues --- 0.01031 0.01085 0.01247 0.01481 0.01566 Eigenvalues --- 0.01672 0.01820 0.01921 0.01991 0.02063 Eigenvalues --- 0.02115 0.02127 0.02188 0.02226 0.02276 Eigenvalues --- 0.02325 0.02346 0.02566 0.02613 0.02674 Eigenvalues --- 0.02795 0.02991 0.03270 0.03411 0.03655 Eigenvalues --- 0.04212 0.04787 0.04866 0.04939 0.05221 Eigenvalues --- 0.05374 0.05464 0.05550 0.06076 0.06419 Eigenvalues --- 0.06682 0.07385 0.07908 0.08148 0.09791 Eigenvalues --- 0.10740 0.10972 0.11800 0.12101 0.12570 Eigenvalues --- 0.13109 0.13906 0.14126 0.14897 0.14984 Eigenvalues --- 0.15306 0.15480 0.15558 0.15722 0.15902 Eigenvalues --- 0.16359 0.16893 0.17130 0.17765 0.18361 Eigenvalues --- 0.19156 0.19771 0.20175 0.20629 0.21046 Eigenvalues --- 0.21491 0.21641 0.21827 0.21942 0.22457 Eigenvalues --- 0.23275 0.23595 0.24274 0.24545 0.25370 Eigenvalues --- 0.25759 0.26488 0.27379 0.27743 0.28400 Eigenvalues --- 0.29553 0.30307 0.30928 0.31594 0.32965 Eigenvalues --- 0.33239 0.34008 0.34122 0.34423 0.34488 Eigenvalues --- 0.34837 0.35132 0.35259 0.35350 0.35437 Eigenvalues --- 0.35618 0.35686 0.35893 0.35931 0.36017 Eigenvalues --- 0.36392 0.36976 0.37607 0.37804 0.37870 Eigenvalues --- 0.39091 0.39932 0.41354 0.42155 0.42312 Eigenvalues --- 0.43352 0.44052 0.44813 0.45202 0.46873 Eigenvalues --- 0.47277 0.47635 0.48530 0.48742 0.49602 Eigenvalues --- 0.49688 0.51243 0.51311 0.52782 0.56853 Eigenvalues --- 0.58293 0.63425 1.22032 Eigenvalue 1 is 2.36D-09 Eigenvector: D67 D65 D63 D68 D66 1 -0.26318 -0.24557 -0.23687 -0.22791 -0.21030 D64 D74 D9 D12 D76 1 -0.20161 -0.18054 -0.16751 0.16105 -0.15412 Eigenvalue 2 is 1.97D-05 Eigenvector: D76 D29 D66 D70 D15 1 -0.25994 -0.24140 0.21567 0.20985 0.19894 D65 D6 D64 D7 D12 1 0.19339 -0.19126 0.17686 -0.17315 0.17201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 234 233 232 231 230 RFO step: Lambda=-9.73263864D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01811 0.52511 0.41913 0.04191 -0.00425 Iteration 1 RMS(Cart)= 0.00005557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00001 0.00000 3.24658 R3 2.55985 0.00000 -0.00001 0.00000 0.00000 2.55985 R4 2.54147 0.00000 0.00000 0.00000 0.00001 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00001 1.84111 R7 2.55558 0.00000 0.00000 -0.00001 0.00000 2.55558 R8 2.54013 -0.00001 -0.00002 0.00000 -0.00002 2.54012 R9 2.73569 0.00000 0.00000 -0.00001 -0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56895 0.00001 0.00001 -0.00001 0.00001 2.56896 R12 2.49731 0.00000 0.00000 0.00001 0.00001 2.49732 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00000 -0.00001 2.60715 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 -0.00001 0.00001 0.00000 2.04181 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 -0.00001 2.95522 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 2.84683 0.00000 0.00001 0.00000 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78675 -0.00001 -0.00002 0.00000 -0.00001 2.78674 R32 2.71257 0.00000 0.00001 0.00000 0.00001 2.71258 R33 2.64609 0.00000 -0.00001 0.00000 -0.00001 2.64609 R34 2.64537 0.00000 -0.00001 0.00000 -0.00001 2.64536 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64502 0.00000 0.00001 0.00000 0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 -0.00001 0.00001 0.00000 2.64401 R40 2.61938 0.00000 0.00000 0.00000 0.00001 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 -0.00001 1.56332 A2 1.86064 0.00000 -0.00002 0.00001 -0.00001 1.86063 A3 1.91279 0.00000 0.00000 0.00000 0.00001 1.91280 A4 2.11299 0.00000 0.00001 0.00000 0.00000 2.11299 A5 2.25553 0.00000 -0.00001 0.00000 -0.00001 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00894 0.00000 -0.00001 0.00000 -0.00001 2.00893 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00001 2.15147 A12 1.92893 0.00000 0.00000 -0.00001 0.00000 1.92893 A13 2.14437 0.00000 0.00000 0.00001 0.00000 2.14438 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 -0.00001 0.00000 -0.00001 1.95449 A16 1.90066 0.00000 -0.00003 0.00000 -0.00002 1.90064 A17 1.86026 0.00000 0.00003 0.00001 0.00003 1.86029 A18 1.93134 0.00000 0.00000 0.00001 0.00000 1.93135 A19 1.91786 0.00000 0.00001 -0.00001 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 -0.00001 1.89708 A21 1.91353 0.00000 0.00000 0.00000 -0.00001 1.91353 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86963 0.00000 0.00001 0.00001 0.00002 1.86965 A24 1.91498 0.00000 0.00002 0.00000 0.00002 1.91500 A25 1.90811 0.00000 -0.00002 0.00000 -0.00001 1.90810 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92754 A27 1.94414 0.00000 -0.00001 0.00000 -0.00002 1.94412 A28 1.92662 0.00000 0.00001 0.00000 0.00001 1.92662 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88489 A30 1.91483 0.00000 0.00001 0.00001 0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88996 0.00000 -0.00001 0.00000 -0.00001 1.88995 A33 1.92284 0.00000 0.00001 0.00000 0.00002 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92878 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00001 0.00001 0.00002 2.14641 A41 2.15193 0.00000 -0.00001 -0.00001 -0.00002 2.15191 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 -0.00001 0.00000 -0.00002 2.10973 A44 2.24728 0.00000 0.00001 0.00000 0.00001 2.24729 A45 1.99295 0.00000 0.00000 0.00000 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10028 0.00000 0.00001 0.00000 0.00001 2.10029 A53 2.07646 0.00000 -0.00001 0.00000 -0.00001 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08793 A55 2.09921 0.00000 0.00000 0.00001 0.00001 2.09922 A56 2.09600 0.00000 0.00000 0.00000 -0.00001 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00001 0.00001 2.09958 A63 2.10633 0.00000 0.00001 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00001 0.00000 0.00001 2.08527 A65 2.09158 0.00000 -0.00001 0.00000 -0.00001 2.09157 A66 2.09923 0.00000 0.00001 0.00001 0.00002 2.09925 A67 2.13977 0.00000 -0.00001 -0.00001 -0.00002 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00001 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00001 0.00000 0.00001 2.08327 A81 2.08377 0.00000 0.00000 0.00000 -0.00001 2.08376 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14767 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14148 0.00000 0.00002 -0.00002 0.00000 3.14148 A85 3.14189 0.00000 0.00000 0.00001 0.00000 3.14190 D1 0.00031 0.00000 -0.00005 0.00001 -0.00004 0.00027 D2 3.12767 0.00000 -0.00005 0.00001 -0.00004 3.12763 D3 0.00803 0.00000 0.00004 0.00000 0.00003 0.00807 D4 -3.11309 0.00000 0.00000 -0.00002 -0.00002 -3.11311 D5 1.26445 0.00000 0.00003 0.00004 0.00007 1.26452 D6 -0.84896 0.00000 0.00001 0.00005 0.00005 -0.84890 D7 -2.95000 0.00000 0.00001 0.00004 0.00006 -2.94995 D8 0.00508 0.00000 0.00000 0.00000 -0.00001 0.00507 D9 3.08665 0.00000 0.00002 0.00001 0.00003 3.08669 D10 -0.00608 0.00000 -0.00001 0.00000 0.00000 -0.00608 D11 -3.14016 0.00000 0.00002 0.00001 0.00002 -3.14013 D12 -3.08129 0.00000 -0.00003 -0.00002 -0.00005 -3.08134 D13 0.06782 0.00000 -0.00001 -0.00001 -0.00002 0.06779 D14 -1.58267 0.00000 0.00007 -0.00002 0.00004 -1.58263 D15 2.55886 0.00000 0.00009 -0.00003 0.00006 2.55892 D16 0.51516 0.00000 0.00009 -0.00003 0.00006 0.51522 D17 1.48590 0.00000 0.00009 0.00000 0.00009 1.48599 D18 -0.65575 0.00000 0.00012 -0.00001 0.00011 -0.65564 D19 -2.69945 0.00000 0.00012 -0.00001 0.00011 -2.69934 D20 -0.00262 0.00000 0.00001 0.00001 0.00001 -0.00261 D21 3.13202 0.00000 -0.00002 0.00000 -0.00002 3.13200 D22 -0.00085 0.00000 -0.00001 0.00000 -0.00001 -0.00086 D23 -3.13536 0.00000 0.00002 0.00000 0.00001 -3.13534 D24 0.00411 0.00000 0.00001 0.00000 0.00001 0.00412 D25 3.13784 0.00000 -0.00001 0.00000 -0.00002 3.13782 D26 -0.00857 0.00000 0.00005 -0.00002 0.00003 -0.00855 D27 -3.13589 0.00000 0.00005 -0.00002 0.00003 -3.13585 D28 0.01517 0.00000 -0.00002 0.00002 0.00000 0.01517 D29 -3.13630 0.00000 0.00001 0.00004 0.00005 -3.13626 D30 0.95268 0.00000 0.00002 0.00001 0.00003 0.95272 D31 3.07482 0.00000 0.00002 0.00000 0.00003 3.07484 D32 -1.09206 0.00000 0.00002 0.00000 0.00002 -1.09203 D33 3.07682 0.00000 -0.00001 0.00001 0.00000 3.07682 D34 -1.08424 0.00000 -0.00002 0.00001 -0.00001 -1.08424 D35 1.03208 0.00000 -0.00002 0.00001 -0.00001 1.03206 D36 -1.11122 0.00000 -0.00001 0.00001 0.00000 -1.11122 D37 1.01091 0.00000 -0.00001 0.00000 -0.00001 1.01090 D38 3.12723 0.00000 -0.00002 0.00000 -0.00001 3.12721 D39 -1.04234 0.00000 0.00001 -0.00001 0.00000 -1.04234 D40 1.08944 0.00000 0.00002 -0.00001 0.00001 1.08945 D41 -3.13062 0.00000 0.00002 -0.00001 0.00001 -3.13061 D42 3.12829 0.00000 0.00001 -0.00001 0.00000 3.12829 D43 -1.02311 0.00000 0.00002 0.00000 0.00001 -1.02310 D44 1.04001 0.00000 0.00002 -0.00001 0.00001 1.04002 D45 1.02371 0.00000 0.00002 -0.00001 0.00001 1.02373 D46 -3.12769 0.00000 0.00003 0.00000 0.00002 -3.12767 D47 -1.06456 0.00000 0.00003 -0.00001 0.00002 -1.06454 D48 -0.02879 0.00000 0.00000 0.00001 0.00001 -0.02878 D49 -3.13850 0.00000 0.00000 0.00002 0.00002 -3.13848 D50 2.04345 0.00000 -0.00001 0.00001 0.00001 2.04346 D51 -1.06625 0.00000 0.00000 0.00002 0.00001 -1.06624 D52 -2.13106 0.00000 0.00001 0.00001 0.00002 -2.13104 D53 1.04242 0.00000 0.00001 0.00001 0.00003 1.04245 D54 1.00712 0.00000 -0.00007 0.00000 -0.00007 1.00705 D55 3.10358 0.00000 -0.00006 0.00000 -0.00007 3.10352 D56 -1.08909 0.00000 -0.00007 -0.00001 -0.00007 -1.08917 D57 -1.13146 0.00000 -0.00008 0.00000 -0.00008 -1.13153 D58 0.96500 0.00000 -0.00007 0.00000 -0.00007 0.96493 D59 3.05552 0.00000 -0.00008 0.00000 -0.00008 3.05544 D60 3.08509 0.00000 -0.00007 -0.00001 -0.00008 3.08501 D61 -1.10163 0.00000 -0.00007 -0.00001 -0.00007 -1.10171 D62 0.98888 0.00000 -0.00007 -0.00001 -0.00008 0.98880 D63 2.36965 0.00000 0.00001 -0.00005 -0.00003 2.36961 D64 -0.78753 0.00000 0.00001 -0.00005 -0.00004 -0.78757 D65 -1.76459 0.00000 0.00001 -0.00005 -0.00004 -1.76463 D66 1.36142 0.00000 0.00000 -0.00006 -0.00005 1.36137 D67 0.30963 0.00000 0.00000 -0.00004 -0.00004 0.30959 D68 -2.84755 0.00000 0.00000 -0.00005 -0.00005 -2.84760 D69 -0.01464 0.00000 -0.00002 -0.00001 -0.00003 -0.01467 D70 3.13768 0.00000 -0.00005 -0.00003 -0.00008 3.13760 D71 3.10442 0.00000 0.00003 0.00001 0.00003 3.10445 D72 -0.02644 0.00000 0.00000 -0.00002 -0.00002 -0.02646 D73 2.83194 0.00000 0.00002 -0.00001 0.00001 2.83196 D74 -0.30743 0.00000 0.00002 0.00001 0.00002 -0.30740 D75 -0.32087 0.00000 0.00005 0.00002 0.00007 -0.32080 D76 2.82294 0.00000 0.00005 0.00003 0.00008 2.82302 D77 3.13260 0.00000 0.00000 0.00001 0.00001 3.13261 D78 -0.02752 0.00000 -0.00002 0.00001 -0.00001 -0.02752 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11187 0.00000 -0.00001 0.00000 -0.00002 3.11185 D81 -3.13625 0.00000 0.00002 -0.00001 0.00001 -3.13625 D82 -0.00117 0.00000 0.00001 -0.00001 0.00000 -0.00117 D83 0.00752 0.00000 0.00002 0.00000 0.00002 0.00754 D84 -3.14058 0.00000 0.00001 0.00001 0.00001 -3.14057 D85 0.00729 0.00000 -0.00002 0.00000 -0.00002 0.00728 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13921 D87 -3.11602 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13795 0.00000 0.00002 0.00001 0.00003 3.13798 D90 0.00038 0.00000 0.00002 0.00000 0.00002 0.00040 D91 0.00600 0.00000 0.00001 0.00001 0.00003 0.00603 D92 -3.13156 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 -3.14159 D94 0.00319 0.00000 -0.00001 -0.00001 -0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 -0.00001 0.00001 0.00000 3.14076 D97 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 D98 -3.13507 0.00000 0.00000 -0.00001 -0.00001 -3.13507 D99 3.13842 0.00000 -0.00001 -0.00001 -0.00002 3.13839 D100 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00334 D101 -3.10966 0.00000 0.00001 0.00000 0.00001 -3.10966 D102 0.02722 0.00000 0.00000 -0.00002 -0.00002 0.02719 D103 0.00175 0.00000 0.00001 -0.00001 0.00000 0.00176 D104 3.13864 0.00000 -0.00001 -0.00002 -0.00003 3.13861 D105 -0.02215 0.00000 0.00001 0.00002 0.00003 -0.02212 D106 3.10871 0.00000 0.00001 0.00001 0.00002 3.10873 D107 -3.13281 0.00000 0.00001 0.00002 0.00004 -3.13278 D108 -0.00195 0.00000 0.00002 0.00001 0.00003 -0.00192 D109 3.13920 0.00000 -0.00003 -0.00001 -0.00004 3.13915 D110 -0.00042 0.00000 -0.00001 0.00000 -0.00002 -0.00044 D111 0.00235 0.00000 -0.00001 0.00000 -0.00001 0.00234 D112 -3.13727 0.00000 0.00000 0.00001 0.00002 -3.13725 D113 -3.14044 0.00000 0.00001 0.00001 0.00003 -3.14041 D114 0.00062 0.00000 0.00001 0.00000 0.00001 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14023 0.00000 -0.00001 -0.00001 -0.00002 3.14021 D117 0.00067 0.00000 0.00002 0.00001 0.00003 0.00070 D118 3.14117 0.00000 -0.00001 -0.00001 -0.00001 3.14116 D119 -3.14039 0.00000 0.00003 0.00002 0.00005 -3.14034 D120 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D121 3.13179 0.00000 -0.00003 -0.00003 -0.00005 3.13174 D122 0.00074 0.00000 -0.00003 -0.00002 -0.00005 0.00070 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00875 D124 -3.13978 0.00000 0.00000 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 0.000295 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.538894D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927896 6.677325 2 9 0 -2.006881 10.812487 2.835691 3 9 0 2.412136 9.469364 -0.000025 4 8 0 1.072962 8.393423 4.471317 5 7 0 1.117284 11.169731 5.084457 6 7 0 2.151837 10.906569 5.914703 7 7 0 2.699640 12.550933 4.462380 8 7 0 -0.511459 7.358146 6.486196 9 7 0 3.789749 4.281624 11.978406 10 6 0 3.071558 11.759370 5.503136 11 6 0 1.464038 12.145387 4.227336 12 6 0 -0.104859 10.396177 5.145363 13 6 0 -0.064476 9.169059 4.193484 14 6 0 -1.365230 8.319542 4.372191 15 6 0 -1.373852 7.104357 3.433541 16 6 0 -1.499438 7.859391 5.800384 17 6 0 -2.209281 7.235767 8.040576 18 6 0 -0.890995 7.007088 7.765311 19 6 0 2.997809 4.744021 11.268269 20 6 0 0.109631 6.428890 8.681338 21 6 0 -0.108393 6.398402 10.064174 22 6 0 0.832830 5.843515 10.916285 23 6 0 2.017462 5.316000 10.389498 24 6 0 2.251178 5.348710 9.010397 25 6 0 1.300492 5.902429 8.167235 26 6 0 0.062519 9.652412 2.751408 27 6 0 1.188037 9.325430 1.997198 28 6 0 1.313349 9.799646 0.701632 29 6 0 0.353079 10.600275 0.105853 30 6 0 -0.775456 10.932638 0.846896 31 6 0 -0.899155 10.457822 2.141332 32 1 0 4.042654 11.816686 5.974192 33 1 0 0.794523 12.524822 3.468906 34 1 0 0.904530 7.946405 5.320445 35 1 0 -2.219796 8.957180 4.135883 36 1 0 -2.757787 7.022203 8.945816 37 1 0 -1.011524 6.825584 10.485821 38 1 0 0.658288 5.825385 11.985846 39 1 0 3.169848 4.940143 8.605264 40 1 0 1.475269 5.924070 7.098075 41 1 0 1.961315 8.705372 2.430213 42 1 0 0.485607 10.953811 -0.909374 43 1 0 -1.558747 11.555950 0.432573 44 1 0 -0.946185 11.045215 4.900779 45 1 0 -0.210245 10.061469 6.177665 46 1 0 -0.494713 6.482382 3.614656 47 1 0 -2.270491 6.503047 3.599936 48 1 0 -1.365116 7.426784 2.389975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904209 0.000000 3 F 8.727980 5.419684 0.000000 4 O 4.649139 4.244122 4.789982 0.000000 5 N 5.471783 3.865873 5.515418 2.843553 0.000000 6 N 5.993538 5.175336 6.092398 3.092449 1.352355 7 N 7.660520 5.274434 5.430634 4.464421 2.190559 8 N 2.553182 5.243562 7.421301 2.764404 4.375598 9 N 9.348862 12.642876 13.126053 8.980212 10.105178 10 C 7.268884 5.813982 5.996977 4.048288 2.083783 11 C 6.607121 3.969959 5.092206 3.780172 1.344172 12 C 4.096359 3.020859 5.802522 2.419220 1.447663 13 C 4.035551 2.883989 4.879477 1.404481 2.488590 14 C 2.848923 2.997887 5.891253 2.441324 3.846268 15 C 3.717754 3.808987 5.631726 2.953907 5.045647 16 C 1.733256 4.215172 7.178939 2.944291 4.279970 17 C 1.718014 6.318602 9.539272 4.985268 5.939761 18 C 2.539615 6.326722 8.790558 4.077922 5.343010 19 C 8.191614 11.531764 12.233002 7.951210 9.114037 20 C 3.986081 7.607045 9.482198 4.744647 6.035602 21 C 4.704311 8.679826 10.819980 6.054401 7.004674 22 C 6.078627 9.902052 11.610633 6.935223 7.903146 23 C 6.760625 10.171859 11.195909 6.737024 7.951098 24 C 6.292525 9.279597 9.909258 5.591218 7.112173 25 C 4.975505 7.966979 8.981254 4.462806 6.105863 26 C 5.265209 2.373878 3.622787 2.358842 2.976223 27 C 6.429385 3.622417 2.346920 2.646345 3.596890 28 C 7.599751 4.074799 1.344894 4.030604 4.596164 29 C 7.843563 3.614756 2.351571 4.944259 5.069002 30 C 6.923834 2.342253 3.608211 4.795903 4.647107 31 C 5.599960 1.354613 4.065355 3.685080 3.637970 32 H 8.069463 6.888794 6.622671 4.774561 3.125375 33 H 6.765377 3.343788 4.897548 4.260377 2.133178 34 H 4.126924 4.781709 5.735824 0.974276 3.238949 35 H 2.848869 2.275521 6.230799 3.357468 4.114763 36 H 2.453898 7.229366 10.618134 6.047811 6.865003 37 H 4.432338 8.683929 11.343014 6.555720 7.251081 38 H 6.777329 10.756377 12.649729 7.952039 8.740817 39 H 7.114999 9.724759 9.753921 5.780277 7.444251 40 H 4.914974 7.361379 7.989358 3.627591 5.630255 41 H 6.571664 4.511200 2.587079 2.247796 3.718933 42 H 8.877738 4.500886 2.596538 5.987687 6.030890 43 H 7.363187 2.555101 4.506539 5.765320 5.380551 44 H 4.130722 2.333201 6.146504 3.360564 2.075367 45 H 3.541894 3.867908 6.737308 2.709358 2.045894 46 H 4.208377 4.652231 5.517042 2.616019 5.170116 47 H 3.467334 4.384613 6.609520 3.938464 5.954726 48 H 4.613263 3.474696 4.914455 3.348224 5.237576 6 7 8 9 10 6 N 0.000000 7 N 2.261253 0.000000 8 N 4.473372 6.432109 0.000000 9 N 9.129137 11.227665 7.624287 0.000000 10 C 1.320054 1.359436 5.759791 9.917742 0.000000 11 C 2.203394 1.321525 5.650019 11.283917 2.088252 12 C 2.438250 3.602035 3.345563 9.962239 3.475042 13 C 3.300543 4.376039 2.955627 9.967301 4.273126 14 C 4.630531 5.868218 2.474312 10.036587 5.726827 15 C 5.748345 6.878738 3.182268 10.375225 6.761216 16 C 4.757118 6.436853 1.302953 8.885037 6.015995 17 C 6.083870 8.071678 2.305141 7.760272 7.401949 18 C 5.281054 7.384865 1.379646 6.862047 6.588129 19 C 8.206908 10.361318 6.482040 1.159859 9.080602 20 C 5.645749 7.873193 2.463315 5.387455 6.876627 21 C 6.530721 8.781730 3.726325 4.831205 7.723674 22 C 7.238102 9.493541 4.871028 3.508700 8.325349 23 C 7.162145 9.377652 5.079525 2.595296 8.155040 24 C 6.362624 8.529806 4.247539 3.509266 7.353262 25 C 5.553387 7.738616 2.868479 4.832021 6.673669 26 C 3.993069 4.275893 4.420605 11.308188 4.589727 27 C 4.333101 4.331967 5.187446 11.481873 4.665117 28 C 5.394854 4.861544 6.538503 12.796357 5.475971 29 C 6.088685 5.318905 7.208856 13.881411 6.153397 30 C 5.852555 5.269431 6.681946 13.747276 6.096193 31 C 4.873219 4.766520 5.351275 12.525944 5.363051 32 H 2.099295 2.151367 6.393800 9.638034 1.080836 33 H 3.231558 2.148754 6.124065 12.220200 3.147840 34 H 3.266725 5.016012 1.926149 8.129179 4.389543 35 H 5.106417 6.101026 3.316518 10.930719 6.141667 36 H 6.955599 8.969480 3.347921 7.718653 8.262812 37 H 6.896116 9.101330 4.065795 5.634870 8.114244 38 H 8.056543 10.295759 5.827848 3.491318 9.113812 39 H 6.623723 8.678060 4.887660 3.492278 7.492311 40 H 5.165599 7.236110 2.525482 5.645536 6.256412 41 H 4.125922 4.411708 4.937675 10.680857 4.472404 42 H 7.024712 6.025652 8.283562 14.883894 6.961059 43 H 6.651607 5.946696 7.440748 14.657029 6.869622 44 H 3.262669 3.968807 4.036955 10.875111 4.124938 45 H 2.522455 4.196078 2.737495 9.113460 3.756074 46 H 5.645165 6.910127 3.002164 9.651542 6.643136 47 H 6.656285 7.875464 3.486529 10.576388 7.732308 48 H 6.074667 6.861051 4.184791 11.331491 6.938815 11 12 13 14 15 11 C 0.000000 12 C 2.522686 0.000000 13 C 3.346046 1.553553 0.000000 14 C 4.760549 2.549264 1.563834 0.000000 15 C 5.839153 3.921321 2.560268 1.535517 0.000000 16 C 5.443017 2.968028 2.521205 1.506481 2.487527 17 C 7.220695 4.774835 4.810190 3.917147 4.684013 18 C 6.668250 4.355234 4.256196 3.668882 4.359683 19 C 10.329928 8.891760 8.888821 8.909341 9.277153 20 C 7.372306 5.318693 5.261148 4.931382 5.495120 21 C 8.340807 6.338527 6.491801 6.137515 6.787124 22 C 9.211626 7.410097 7.553838 7.333985 7.902570 23 C 9.215153 7.603512 7.587564 7.528071 7.942579 24 C 8.348178 6.779847 6.569625 6.589173 6.879277 25 C 7.384042 5.594685 5.322097 5.229806 5.568178 26 C 3.218313 2.512414 1.526218 2.538100 3.003507 27 C 3.605807 3.567776 2.533162 3.629267 3.682326 28 C 4.237428 4.702543 3.806451 4.778965 4.684972 29 C 4.539628 5.064388 4.351029 5.133807 5.126133 30 C 4.232430 4.383413 3.849072 4.427620 4.658815 31 C 3.575467 3.107879 2.562992 3.125092 3.625034 32 H 3.131903 4.461689 5.200901 6.636387 7.615740 33 H 1.080480 2.854912 3.538932 4.812987 5.838197 34 H 4.374858 2.655354 1.924551 2.488017 3.075788 35 H 4.872746 2.750040 2.166475 1.092111 2.154498 36 H 8.144622 5.732815 5.869206 4.953821 5.683942 37 H 8.578889 6.487809 6.781024 6.303450 7.067081 38 H 10.039229 8.262369 8.510197 8.263363 8.882976 39 H 8.601836 7.243130 6.914362 7.064431 7.216353 40 H 6.851719 5.129292 4.619244 4.608380 4.789506 41 H 3.912880 3.807878 2.725428 3.871182 3.833179 42 H 5.363111 6.108964 5.433883 6.185459 6.093997 43 H 4.887217 5.066484 4.698356 5.102194 5.371842 44 H 2.733693 1.090367 2.190352 2.807899 4.226825 45 H 3.309036 1.090313 2.180509 2.761890 4.198656 46 H 6.023430 4.220527 2.781795 2.169520 1.092035 47 H 6.795316 4.715376 3.510900 2.171526 1.092347 48 H 5.800450 4.242371 2.824860 2.173983 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365995 0.000000 19 C 7.734891 6.613666 5.702192 0.000000 20 C 3.596573 2.537514 1.474677 4.227596 0.000000 21 C 4.716928 3.034775 2.503545 3.719584 1.400250 22 C 5.972912 4.411633 3.775462 2.453551 2.420882 23 C 6.316438 5.202720 4.266762 1.435437 2.792159 24 C 5.538486 4.939355 3.764799 2.453792 2.421011 25 C 4.155875 3.756640 2.486852 3.720108 1.399862 26 C 3.866638 6.243121 5.748579 10.258907 6.749622 27 C 4.882214 7.240917 6.555014 10.498445 7.364145 28 C 6.137885 8.534782 7.909050 11.834296 8.745664 29 C 6.585738 8.991409 8.551374 12.879823 9.539322 30 C 5.874185 8.214119 7.955361 12.694154 9.079957 31 C 4.527785 6.848295 6.598240 11.451412 7.747362 32 H 6.812135 8.021313 7.119075 8.896154 7.199004 33 H 5.697745 7.609015 7.193431 11.235008 8.049777 34 H 2.452952 4.195228 3.175468 7.072036 3.772310 35 H 2.120051 4.267318 4.329124 9.790048 5.699091 36 H 3.489709 1.079781 2.208785 6.611413 2.940077 37 H 4.822877 2.753560 2.729221 4.584744 2.161137 38 H 6.859512 5.077133 4.648614 2.675373 3.403676 39 H 6.179935 5.875695 4.633383 2.675753 3.403981 40 H 3.778671 4.023030 2.686511 4.593600 2.150938 41 H 4.904136 7.143514 6.283559 9.740527 6.905626 42 H 7.650927 10.059219 9.629216 13.898476 10.611222 43 H 6.517781 8.773192 8.654888 13.585908 9.854561 44 H 3.356315 5.095648 4.951268 9.788006 6.059524 45 H 2.579440 3.930799 3.509029 8.030014 4.423385 46 H 2.771829 4.805841 4.202416 8.590542 5.102878 47 H 2.697435 4.501101 4.416720 9.468500 5.611695 48 H 3.440361 5.716503 5.412502 10.249705 6.538496 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407631 1.399689 0.000000 24 C 2.789242 2.426716 1.399147 0.000000 25 C 2.414399 2.789167 2.407571 1.386120 0.000000 26 C 8.005895 9.042472 8.998150 7.904874 6.702697 27 C 8.678959 9.581233 9.337783 8.132007 7.056837 28 C 10.062157 10.964534 10.698299 9.472377 8.421621 29 C 10.818357 11.820422 11.681057 10.510596 9.378339 30 C 10.293809 11.396419 11.419645 10.343284 9.121400 31 C 8.937316 10.064363 10.147770 9.122043 7.867755 32 H 7.957195 8.390830 8.115125 7.366318 6.878032 33 H 9.046869 10.005238 10.067636 9.182949 8.135502 34 H 5.091689 5.978354 5.818329 4.709270 3.526874 35 H 6.793380 8.061469 8.385717 7.534690 6.162445 36 H 2.942642 4.261993 5.272414 5.281522 4.281321 37 H 1.084397 2.133401 3.385687 3.873404 3.401981 38 H 2.146851 1.083861 2.157580 3.408491 3.873002 39 H 3.873216 3.408600 2.157024 1.083981 2.147640 40 H 3.395692 3.872718 3.390751 2.142440 1.083568 41 H 8.239124 9.026468 8.651082 7.392565 6.419237 42 H 11.896358 12.887276 12.719906 11.529798 10.419469 43 H 11.021415 12.176197 12.282777 11.252752 9.998128 44 H 6.996815 8.149165 8.469542 7.717658 6.493500 45 H 5.341666 6.429126 6.724708 6.024373 4.851632 46 H 6.461624 7.448779 7.319150 6.159477 4.927991 47 H 6.817037 7.974619 8.117498 7.145003 5.828626 48 H 7.844123 8.946266 8.938100 7.824703 6.542620 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825213 2.428903 1.384947 0.000000 30 C 2.443020 2.785968 2.380731 1.390395 0.000000 31 C 1.394882 2.378961 2.720498 2.394067 1.384311 32 H 5.559846 5.492875 6.270362 7.037757 7.091184 33 H 3.049815 3.543570 3.918363 3.899856 3.445986 34 H 3.196779 3.609163 4.993503 5.876997 5.634943 35 H 2.758457 4.040162 4.998694 5.055748 4.099511 36 H 7.296768 8.316109 9.604942 10.031202 9.209433 37 H 8.304557 9.118334 10.487156 11.128979 10.480100 38 H 10.013787 10.597360 11.981541 12.807301 12.337579 39 H 8.131950 8.174648 9.461964 10.592983 10.567295 40 H 5.898298 6.137646 7.480694 8.486305 8.320382 41 H 2.146037 1.081635 2.145993 3.402900 3.867496 42 H 3.908192 3.404877 2.147695 1.083160 2.162223 43 H 3.410125 3.868862 3.377267 2.162206 1.083386 44 H 2.752668 3.992912 4.928466 4.987723 4.059039 45 H 3.461353 4.469144 5.690064 6.121646 5.430976 46 H 3.332386 3.678415 4.770643 5.476084 5.248247 47 H 4.010167 4.742998 5.666713 5.989909 5.425462 48 H 2.668745 3.205889 3.956659 4.270884 3.875540 31 32 33 34 35 31 C 0.000000 32 H 6.399907 0.000000 33 H 2.983871 4.162724 0.000000 34 H 4.434778 5.025364 4.939858 0.000000 35 H 2.823872 7.125618 4.717949 3.490883 0.000000 36 H 7.845953 8.835362 8.537814 5.235459 5.212391 37 H 9.101443 8.414904 9.218471 5.622154 6.806271 38 H 10.990885 9.137264 10.836940 6.999066 8.928237 39 H 9.422526 7.414255 9.463176 4.995930 8.072188 40 H 7.124752 6.525144 7.563346 2.752372 5.623864 41 H 3.367020 5.154806 4.126558 3.169585 4.522655 42 H 3.386795 7.796192 4.661849 6.930413 6.063032 43 H 2.135604 7.883731 3.961806 6.556512 4.572210 44 H 2.821665 5.160998 2.696213 3.633716 2.562624 45 H 4.113839 4.605360 3.796714 2.539892 3.070280 46 H 4.258918 7.389852 6.180167 2.647822 3.061408 47 H 4.432644 8.586480 6.758199 3.888983 2.512484 48 H 3.076708 7.833380 5.640756 3.742854 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.726915 2.457386 0.000000 39 H 6.291884 4.957344 4.303478 0.000000 40 H 4.747505 4.298103 4.956561 2.472111 0.000000 41 H 8.219249 8.790005 10.064905 7.332719 5.455348 42 H 11.095130 12.212048 13.878662 11.571417 9.507731 43 H 9.719458 11.124011 13.085593 11.529155 9.238628 44 H 5.985720 7.000160 8.945341 8.242381 6.075992 45 H 4.836297 5.447312 7.241113 6.598959 4.561380 46 H 5.816715 6.899115 8.475723 6.380728 4.040638 47 H 5.393089 7.007456 8.908448 7.556009 5.157800 48 H 6.714333 8.125835 9.936769 8.085736 5.700188 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518486 0.000000 44 H 4.475726 5.984669 4.538827 0.000000 45 H 4.538510 7.176810 6.087529 1.771948 0.000000 46 H 3.518049 6.435957 6.082674 4.762078 4.411327 47 H 4.911891 6.909359 6.005881 4.906859 4.853006 48 H 3.563924 5.172117 4.573722 4.424103 4.756248 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319089 0.0729734 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 3126.4793050426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4368487336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000107 -0.000003 0.000020 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1639 136. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3519 3441. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 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 0.000001744 0.000000898 0.000003309 2 9 -0.000000473 0.000001238 0.000000296 3 9 -0.000002838 -0.000000417 -0.000000137 4 8 -0.000001368 0.000000498 -0.000001802 5 7 -0.000000258 0.000000862 0.000000563 6 7 0.000002914 -0.000003031 0.000000957 7 7 -0.000001088 -0.000000896 -0.000003368 8 7 0.000002300 0.000002112 0.000000968 9 7 0.000001515 -0.000003585 -0.000001649 10 6 0.000001934 -0.000001797 -0.000000159 11 6 0.000005466 0.000001930 -0.000000246 12 6 -0.000000062 -0.000000685 0.000000023 13 6 0.000000818 0.000000329 0.000001504 14 6 -0.000000983 0.000000651 -0.000000428 15 6 -0.000001191 0.000000501 0.000001498 16 6 -0.000001160 -0.000000784 -0.000001631 17 6 -0.000000078 0.000001956 0.000000524 18 6 -0.000003039 0.000000519 0.000001425 19 6 -0.000002967 -0.000001419 -0.000001546 20 6 -0.000000975 0.000000370 -0.000000271 21 6 0.000000423 -0.000000320 0.000000528 22 6 0.000000356 -0.000000872 -0.000001572 23 6 0.000002568 -0.000003008 -0.000004056 24 6 -0.000001602 -0.000001930 0.000000989 25 6 0.000000801 -0.000001812 -0.000000287 26 6 0.000000864 0.000000006 0.000000551 27 6 -0.000001214 -0.000000155 0.000001381 28 6 0.000000731 0.000000111 -0.000000853 29 6 -0.000002101 0.000000950 0.000000910 30 6 0.000000417 0.000001667 0.000001185 31 6 -0.000000494 0.000001795 0.000000420 32 1 0.000003201 -0.000002012 -0.000000706 33 1 0.000003015 -0.000001122 0.000002075 34 1 -0.000000678 0.000000721 -0.000001690 35 1 -0.000000253 0.000001450 0.000000893 36 1 0.000000971 0.000001551 0.000000052 37 1 0.000000748 0.000000080 0.000000574 38 1 0.000000097 -0.000000921 0.000000053 39 1 -0.000000967 -0.000001873 -0.000002110 40 1 -0.000001119 -0.000001109 -0.000001240 41 1 -0.000001379 -0.000001154 -0.000000759 42 1 -0.000001013 0.000000505 -0.000000275 43 1 0.000000253 0.000001789 0.000001291 44 1 0.000001864 0.000000609 0.000000546 45 1 0.000001612 0.000000610 0.000001140 46 1 -0.000002875 0.000001706 0.000000073 47 1 -0.000002546 0.000001645 0.000000925 48 1 -0.000001892 0.000001844 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005466 RMS 0.000001546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003436 RMS 0.000000770 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 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 DE= -1.24D-09 DEPred=-1.54D-09 R= 8.09D-01 Trust test= 8.09D-01 RLast= 4.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00013 0.00162 0.00273 0.00393 Eigenvalues --- 0.00461 0.00732 0.00790 0.00854 0.00940 Eigenvalues --- 0.01169 0.01291 0.01359 0.01602 0.01736 Eigenvalues --- 0.01775 0.01895 0.01927 0.02010 0.02051 Eigenvalues --- 0.02141 0.02158 0.02182 0.02231 0.02286 Eigenvalues --- 0.02353 0.02421 0.02487 0.02588 0.02660 Eigenvalues --- 0.02900 0.03200 0.03418 0.03493 0.03923 Eigenvalues --- 0.04391 0.04728 0.04902 0.05046 0.05225 Eigenvalues --- 0.05393 0.05515 0.05546 0.06266 0.06340 Eigenvalues --- 0.06649 0.07667 0.07869 0.08058 0.10133 Eigenvalues --- 0.10688 0.11794 0.12264 0.12402 0.12929 Eigenvalues --- 0.13494 0.13773 0.14256 0.14799 0.15058 Eigenvalues --- 0.15396 0.15485 0.15669 0.15751 0.15980 Eigenvalues --- 0.16360 0.16444 0.17230 0.17514 0.18187 Eigenvalues --- 0.18619 0.19827 0.20240 0.20849 0.21045 Eigenvalues --- 0.21509 0.21702 0.21857 0.22413 0.22928 Eigenvalues --- 0.23156 0.23489 0.24249 0.24526 0.25028 Eigenvalues --- 0.26239 0.26934 0.27397 0.28517 0.28999 Eigenvalues --- 0.29305 0.30046 0.30972 0.32372 0.32997 Eigenvalues --- 0.33366 0.34018 0.34159 0.34203 0.34524 Eigenvalues --- 0.34894 0.35152 0.35305 0.35412 0.35524 Eigenvalues --- 0.35670 0.35737 0.35748 0.35848 0.36013 Eigenvalues --- 0.36643 0.37024 0.37323 0.37767 0.38704 Eigenvalues --- 0.38950 0.39972 0.41401 0.42007 0.43006 Eigenvalues --- 0.43440 0.44066 0.44430 0.45613 0.46739 Eigenvalues --- 0.47228 0.47480 0.48052 0.49039 0.49309 Eigenvalues --- 0.50174 0.50711 0.51458 0.52411 0.57061 Eigenvalues --- 0.58258 0.62649 1.22102 Eigenvalue 1 is 3.82D-09 Eigenvector: D67 D68 D65 D63 D66 1 -0.25328 -0.24489 -0.22523 -0.21834 -0.21683 D64 D76 D74 D38 A85 1 -0.20994 -0.16196 -0.16019 0.15670 0.14918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 235 234 233 232 231 RFO step: Lambda=-2.85923224D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05960 0.01838 0.22115 0.50863 0.19224 Iteration 1 RMS(Cart)= 0.00012810 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 3.27538 0.00000 0.00000 -0.00002 -0.00002 3.27536 R2 3.24658 0.00000 -0.00001 0.00000 -0.00001 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 -0.00001 -0.00001 1.84110 R7 2.55558 0.00000 0.00001 0.00000 0.00001 2.55559 R8 2.54012 0.00000 0.00000 -0.00001 -0.00001 2.54011 R9 2.73569 0.00000 0.00001 0.00001 0.00002 2.73571 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00000 0.00001 2.56897 R12 2.49732 0.00000 -0.00001 0.00000 -0.00001 2.49731 R13 2.46222 0.00000 0.00000 -0.00001 -0.00001 2.46222 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19182 0.00000 0.00000 -0.00001 -0.00001 2.19181 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04181 0.00000 -0.00001 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00002 0.00002 2.93581 R19 2.06050 0.00000 0.00000 0.00001 0.00001 2.06050 R20 2.06039 0.00000 0.00000 -0.00001 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00002 0.00002 2.95524 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06365 0.00000 0.00000 -0.00001 -0.00001 2.06363 R27 2.06424 0.00000 0.00000 0.00000 0.00001 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00001 2.06411 R29 2.58136 0.00000 0.00000 0.00002 0.00001 2.58137 R30 2.04049 0.00000 0.00000 0.00001 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00002 0.00002 2.78675 R32 2.71258 0.00000 0.00000 0.00001 0.00000 2.71259 R33 2.64609 0.00000 0.00000 0.00002 0.00002 2.64611 R34 2.64536 0.00000 0.00000 0.00001 0.00001 2.64537 R35 2.61841 0.00000 0.00000 -0.00002 -0.00002 2.61839 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00001 0.00001 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 0.00000 0.00001 0.00001 2.64401 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 -0.00001 -0.00001 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04731 A1 1.56332 0.00000 0.00000 -0.00001 0.00000 1.56332 A2 1.86063 0.00000 -0.00001 0.00001 0.00000 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00001 0.00001 2.11300 A5 2.25552 0.00000 0.00000 -0.00001 -0.00001 2.25551 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 -0.00001 -0.00001 1.95765 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00001 0.00001 2.12278 A11 2.15147 0.00000 0.00000 -0.00001 -0.00001 2.15146 A12 1.92893 0.00000 0.00001 0.00000 0.00001 1.92894 A13 2.14438 0.00000 -0.00001 -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 -0.00002 -0.00001 1.95448 A16 1.90064 0.00000 0.00000 -0.00001 -0.00001 1.90062 A17 1.86029 0.00000 -0.00001 0.00001 0.00001 1.86030 A18 1.93135 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91787 A20 1.89708 0.00000 0.00000 0.00002 0.00003 1.89711 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86965 0.00000 -0.00001 -0.00001 -0.00002 1.86963 A24 1.91500 0.00000 0.00001 0.00002 0.00003 1.91503 A25 1.90810 0.00000 0.00000 -0.00003 -0.00003 1.90807 A26 1.92754 0.00000 0.00000 0.00002 0.00002 1.92756 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94412 A28 1.92662 0.00000 0.00000 0.00004 0.00005 1.92667 A29 1.88489 0.00000 0.00000 0.00000 0.00001 1.88490 A30 1.91484 0.00000 -0.00001 0.00000 -0.00001 1.91483 A31 1.90222 0.00000 0.00000 -0.00002 -0.00003 1.90220 A32 1.88995 0.00000 0.00000 -0.00002 -0.00002 1.88993 A33 1.92286 0.00000 0.00000 0.00002 0.00001 1.92287 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00003 0.00003 1.92880 A36 1.89866 0.00000 0.00000 -0.00002 -0.00002 1.89864 A37 1.89668 0.00000 0.00000 -0.00001 -0.00001 1.89667 A38 1.89082 0.00000 0.00000 -0.00002 -0.00002 1.89081 A39 1.98478 0.00000 0.00000 0.00002 0.00002 1.98480 A40 2.14641 0.00000 -0.00001 -0.00001 -0.00001 2.14639 A41 2.15191 0.00000 0.00001 -0.00001 0.00000 2.15190 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00001 0.00000 2.24730 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 0.00000 0.00000 -0.00001 2.20844 A48 2.11336 0.00000 0.00000 -0.00002 -0.00001 2.11334 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00001 0.00001 2.07941 A51 2.10631 0.00000 0.00000 -0.00001 -0.00001 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07646 A54 2.08793 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 -0.00001 -0.00001 -0.00001 2.09920 A56 2.09600 0.00000 0.00000 0.00001 0.00001 2.09601 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09285 0.00000 0.00000 0.00001 0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00001 0.00001 2.09849 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00001 0.00002 2.09574 A62 2.09958 0.00000 -0.00001 -0.00001 -0.00001 2.09957 A63 2.10633 0.00000 0.00000 -0.00001 -0.00001 2.10632 A64 2.08527 0.00000 0.00000 0.00001 0.00001 2.08528 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 -0.00001 0.00001 0.00000 2.09926 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 -0.00001 0.00000 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00001 0.00001 2.08885 A71 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 -0.00001 -0.00001 2.07603 A74 2.13825 0.00000 0.00000 0.00001 0.00001 2.13826 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A77 2.11862 0.00000 0.00000 -0.00001 -0.00001 2.11861 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 -0.00001 -0.00001 2.11826 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08329 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 -0.00001 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14148 0.00000 0.00003 0.00003 0.00006 3.14154 A85 3.14190 0.00000 0.00000 0.00003 0.00003 3.14193 D1 0.00027 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12763 0.00000 -0.00001 0.00000 -0.00001 3.12762 D3 0.00807 0.00000 0.00000 -0.00001 -0.00001 0.00806 D4 -3.11311 0.00000 0.00002 -0.00002 -0.00001 -3.11312 D5 1.26452 0.00000 -0.00003 0.00000 -0.00003 1.26449 D6 -0.84890 0.00000 -0.00004 -0.00003 -0.00007 -0.84897 D7 -2.94995 0.00000 -0.00004 -0.00004 -0.00008 -2.95002 D8 0.00507 0.00000 0.00000 -0.00003 -0.00003 0.00504 D9 3.08669 0.00000 -0.00001 -0.00010 -0.00011 3.08658 D10 -0.00608 0.00000 0.00000 0.00001 0.00001 -0.00607 D11 -3.14013 0.00000 -0.00001 0.00000 -0.00001 -3.14015 D12 -3.08134 0.00000 0.00002 0.00008 0.00009 -3.08124 D13 0.06779 0.00000 0.00001 0.00007 0.00008 0.06787 D14 -1.58263 0.00000 0.00001 0.00003 0.00004 -1.58259 D15 2.55892 0.00000 0.00002 0.00006 0.00008 2.55900 D16 0.51522 0.00000 0.00002 0.00003 0.00005 0.51527 D17 1.48599 0.00000 -0.00001 -0.00005 -0.00005 1.48594 D18 -0.65564 0.00000 0.00000 -0.00002 -0.00002 -0.65566 D19 -2.69934 0.00000 0.00000 -0.00005 -0.00005 -2.69939 D20 -0.00261 0.00000 -0.00001 0.00005 0.00004 -0.00257 D21 3.13200 0.00000 0.00000 -0.00002 -0.00003 3.13198 D22 -0.00086 0.00000 0.00001 -0.00005 -0.00004 -0.00090 D23 -3.13534 0.00000 0.00000 0.00003 0.00003 -3.13531 D24 0.00412 0.00000 0.00000 0.00002 0.00002 0.00414 D25 3.13782 0.00000 0.00000 0.00003 0.00004 3.13786 D26 -0.00855 0.00000 0.00002 0.00000 0.00002 -0.00853 D27 -3.13585 0.00000 0.00001 0.00001 0.00002 -3.13583 D28 0.01517 0.00000 -0.00002 -0.00001 -0.00003 0.01515 D29 -3.13626 0.00000 -0.00004 -0.00001 -0.00005 -3.13630 D30 0.95272 0.00000 -0.00002 -0.00001 -0.00003 0.95269 D31 3.07484 0.00000 -0.00001 -0.00001 -0.00002 3.07483 D32 -1.09203 0.00000 -0.00001 0.00001 0.00001 -1.09203 D33 3.07682 0.00000 -0.00002 -0.00005 -0.00006 3.07675 D34 -1.08424 0.00000 -0.00001 -0.00004 -0.00005 -1.08430 D35 1.03206 0.00000 -0.00001 -0.00002 -0.00003 1.03204 D36 -1.11122 0.00000 -0.00001 -0.00002 -0.00004 -1.11126 D37 1.01090 0.00000 -0.00001 -0.00001 -0.00002 1.01088 D38 3.12721 0.00000 -0.00001 0.00001 0.00000 3.12721 D39 -1.04234 0.00000 0.00001 -0.00004 -0.00002 -1.04236 D40 1.08945 0.00000 0.00001 -0.00001 0.00000 1.08945 D41 -3.13061 0.00000 0.00001 -0.00001 0.00001 -3.13060 D42 3.12829 0.00000 0.00001 -0.00005 -0.00004 3.12825 D43 -1.02310 0.00000 0.00001 -0.00003 -0.00002 -1.02312 D44 1.04002 0.00000 0.00001 -0.00002 -0.00001 1.04001 D45 1.02373 0.00000 0.00001 -0.00004 -0.00004 1.02369 D46 -3.12767 0.00000 0.00000 -0.00002 -0.00002 -3.12768 D47 -1.06454 0.00000 0.00001 -0.00002 -0.00001 -1.06455 D48 -0.02878 0.00000 -0.00001 0.00011 0.00009 -0.02869 D49 -3.13848 0.00000 -0.00001 0.00005 0.00004 -3.13845 D50 2.04346 0.00000 -0.00002 0.00009 0.00007 2.04353 D51 -1.06624 0.00000 -0.00002 0.00003 0.00001 -1.06623 D52 -2.13104 0.00000 -0.00001 0.00011 0.00010 -2.13093 D53 1.04245 0.00000 -0.00001 0.00005 0.00005 1.04249 D54 1.00705 0.00000 0.00000 0.00005 0.00005 1.00710 D55 3.10352 0.00000 0.00000 0.00003 0.00003 3.10355 D56 -1.08917 0.00000 0.00000 0.00003 0.00003 -1.08913 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13154 D58 0.96493 0.00000 0.00000 -0.00002 -0.00002 0.96491 D59 3.05544 0.00000 0.00000 -0.00002 -0.00002 3.05542 D60 3.08501 0.00000 0.00001 0.00003 0.00004 3.08505 D61 -1.10171 0.00000 0.00000 0.00002 0.00002 -1.10168 D62 0.98880 0.00000 0.00001 0.00002 0.00002 0.98882 D63 2.36961 0.00000 0.00004 -0.00006 -0.00002 2.36960 D64 -0.78757 0.00000 0.00005 -0.00006 -0.00002 -0.78759 D65 -1.76463 0.00000 0.00005 -0.00004 0.00001 -1.76462 D66 1.36137 0.00000 0.00005 -0.00004 0.00001 1.36138 D67 0.30959 0.00000 0.00004 -0.00008 -0.00004 0.30955 D68 -2.84760 0.00000 0.00004 -0.00008 -0.00004 -2.84763 D69 -0.01467 0.00000 0.00001 0.00001 0.00002 -0.01465 D70 3.13760 0.00000 0.00003 0.00001 0.00004 3.13764 D71 3.10445 0.00000 -0.00001 0.00003 0.00002 3.10447 D72 -0.02646 0.00000 0.00001 0.00003 0.00004 -0.02642 D73 2.83196 0.00000 0.00001 -0.00012 -0.00010 2.83185 D74 -0.30740 0.00000 0.00000 -0.00013 -0.00012 -0.30753 D75 -0.32080 0.00000 -0.00001 -0.00012 -0.00013 -0.32093 D76 2.82302 0.00000 -0.00002 -0.00013 -0.00014 2.82288 D77 3.13261 0.00000 -0.00001 0.00001 0.00000 3.13260 D78 -0.02752 0.00000 -0.00001 0.00001 0.00000 -0.02752 D79 -0.01120 0.00000 0.00000 0.00001 0.00001 -0.01119 D80 3.11185 0.00000 0.00000 0.00002 0.00002 3.11187 D81 -3.13625 0.00000 0.00001 0.00000 0.00001 -3.13624 D82 -0.00117 0.00000 0.00001 0.00004 0.00005 -0.00112 D83 0.00754 0.00000 0.00000 0.00000 -0.00001 0.00753 D84 -3.14057 0.00000 0.00000 0.00003 0.00003 -3.14054 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00001 3.13921 D87 -3.11603 0.00000 0.00000 -0.00001 -0.00001 -3.11604 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 -0.00001 -0.00002 -0.00003 3.13795 D90 0.00040 0.00000 0.00000 -0.00002 -0.00002 0.00038 D91 0.00603 0.00000 -0.00001 -0.00002 -0.00003 0.00600 D92 -3.13155 0.00000 0.00000 -0.00003 -0.00003 -3.13158 D93 -3.14159 0.00000 0.00001 0.00002 0.00004 -3.14155 D94 0.00318 0.00000 0.00000 0.00001 0.00002 0.00320 D95 -0.00401 0.00000 0.00000 0.00003 0.00003 -0.00398 D96 3.14076 0.00000 -0.00001 0.00002 0.00001 3.14077 D97 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 D98 -3.13507 0.00000 0.00000 -0.00006 -0.00005 -3.13512 D99 3.13839 0.00000 0.00001 -0.00001 0.00000 3.13840 D100 0.00334 0.00000 0.00001 -0.00005 -0.00003 0.00330 D101 -3.10966 0.00000 0.00001 -0.00007 -0.00006 -3.10972 D102 0.02719 0.00000 0.00002 -0.00005 -0.00003 0.02716 D103 0.00176 0.00000 0.00001 -0.00001 0.00000 0.00175 D104 3.13861 0.00000 0.00002 0.00000 0.00003 3.13863 D105 -0.02212 0.00000 -0.00002 0.00004 0.00001 -0.02211 D106 3.10873 0.00000 -0.00001 0.00006 0.00005 3.10878 D107 -3.13278 0.00000 -0.00002 -0.00002 -0.00004 -3.13282 D108 -0.00192 0.00000 -0.00002 0.00000 -0.00001 -0.00193 D109 3.13915 0.00000 0.00001 0.00005 0.00006 3.13921 D110 -0.00044 0.00000 0.00000 0.00002 0.00002 -0.00042 D111 0.00234 0.00000 0.00000 0.00003 0.00003 0.00237 D112 -3.13725 0.00000 -0.00001 0.00000 -0.00001 -3.13726 D113 -3.14041 0.00000 -0.00001 -0.00005 -0.00006 -3.14047 D114 0.00063 0.00000 0.00000 -0.00001 -0.00001 0.00061 D115 -0.00083 0.00000 0.00000 -0.00002 -0.00002 -0.00085 D116 3.14021 0.00000 0.00001 0.00002 0.00003 3.14024 D117 0.00070 0.00000 -0.00001 0.00001 0.00001 0.00070 D118 3.14116 0.00000 0.00001 0.00005 0.00005 3.14121 D119 -3.14034 0.00000 -0.00002 -0.00002 -0.00004 -3.14038 D120 0.00012 0.00000 -0.00001 0.00001 0.00001 0.00013 D121 3.13174 0.00000 0.00002 0.00001 0.00004 3.13178 D122 0.00070 0.00000 0.00002 -0.00001 0.00001 0.00071 D123 -0.00875 0.00000 0.00001 -0.00002 -0.00001 -0.00875 D124 -3.13978 0.00000 0.00000 -0.00004 -0.00004 -3.13982 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000585 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-4.892746D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992875 7.927807 6.677306 2 9 0 -2.006875 10.812552 2.835711 3 9 0 2.412032 9.469259 -0.000081 4 8 0 1.073036 8.393588 4.471353 5 7 0 1.117258 11.169906 5.084413 6 7 0 2.151851 10.906782 5.914629 7 7 0 2.699605 12.551028 4.462149 8 7 0 -0.511395 7.358155 6.486247 9 7 0 3.789647 4.281444 11.978486 10 6 0 3.071576 11.759511 5.502927 11 6 0 1.463986 12.145491 4.227207 12 6 0 -0.104875 10.396316 5.145360 13 6 0 -0.064447 9.169155 4.193521 14 6 0 -1.365153 8.319547 4.372248 15 6 0 -1.373717 7.104371 3.433585 16 6 0 -1.499377 7.859368 5.800425 17 6 0 -2.209274 7.235677 8.040569 18 6 0 -0.890968 7.007041 7.765336 19 6 0 2.997707 4.743879 11.268378 20 6 0 0.109638 6.428808 8.681378 21 6 0 -0.108396 6.398382 10.064224 22 6 0 0.832789 5.843466 10.916344 23 6 0 2.017390 5.315857 10.389570 24 6 0 2.251105 5.348480 9.010462 25 6 0 1.300460 5.902238 8.167279 26 6 0 0.062543 9.652499 2.751444 27 6 0 1.188033 9.325478 1.997213 28 6 0 1.313302 9.799632 0.701621 29 6 0 0.353032 10.600250 0.105840 30 6 0 -0.775478 10.932650 0.846901 31 6 0 -0.899145 10.457886 2.141357 32 1 0 4.042697 11.816863 5.973927 33 1 0 0.794438 12.524869 3.468781 34 1 0 0.904664 7.946617 5.320512 35 1 0 -2.219770 8.957123 4.135934 36 1 0 -2.757804 7.022082 8.945789 37 1 0 -1.011506 6.825631 10.485851 38 1 0 0.658234 5.825383 11.985904 39 1 0 3.169741 4.939833 8.605330 40 1 0 1.475253 5.923856 7.098120 41 1 0 1.961318 8.705419 2.430213 42 1 0 0.485508 10.953721 -0.909415 43 1 0 -1.558789 11.555918 0.432548 44 1 0 -0.946210 11.045325 4.900716 45 1 0 -0.210256 10.061651 6.177674 46 1 0 -0.494571 6.482417 3.614698 47 1 0 -2.270334 6.503019 3.599968 48 1 0 -1.364991 7.426780 2.390010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904263 0.000000 3 F 8.727920 5.419677 0.000000 4 O 4.649173 4.244122 4.789959 0.000000 5 N 5.471901 3.865820 5.515498 2.843543 0.000000 6 N 5.993677 5.175288 6.092451 3.092415 1.352359 7 N 7.660640 5.274329 5.430607 4.464316 2.190555 8 N 2.553184 5.243638 7.421296 2.764478 4.375739 9 N 9.348854 12.642997 13.126207 8.980352 10.105484 10 C 7.269022 5.813901 5.996945 4.048179 2.083783 11 C 6.607227 3.969869 5.092246 3.780109 1.344169 12 C 4.096454 3.020817 5.802570 2.419231 1.447675 13 C 4.035569 2.883995 4.879478 1.404480 2.488597 14 C 2.848900 2.997970 5.891199 2.441326 3.846308 15 C 3.717720 3.809062 5.631577 2.953921 5.045668 16 C 1.733245 4.215256 7.178910 2.944339 4.280083 17 C 1.718010 6.318667 9.539256 4.985340 5.939935 18 C 2.539613 6.326797 8.790565 4.078007 5.343197 19 C 8.191606 11.531891 12.233168 7.951369 9.114348 20 C 3.986087 7.607146 9.482251 4.744766 6.035848 21 C 4.704314 8.679892 10.820031 6.054488 7.004868 22 C 6.078620 9.902128 11.610715 6.935325 7.903373 23 C 6.760617 10.171979 11.196041 6.737174 7.951404 24 C 6.292525 9.279764 9.909420 5.591425 7.112557 25 C 4.975507 7.967137 8.981370 4.463005 6.106222 26 C 5.265219 2.373882 3.622784 2.358823 2.976187 27 C 6.429366 3.622417 2.346919 2.646321 3.596905 28 C 7.599716 4.074791 1.344894 4.030579 4.596188 29 C 7.843546 3.614752 2.351562 4.944237 5.068998 30 C 6.923840 2.342249 3.608201 4.795884 4.647069 31 C 5.599985 1.354615 4.065346 3.685066 3.637915 32 H 8.069620 6.888713 6.622620 4.774456 3.125378 33 H 6.765452 3.343674 4.897588 4.260311 2.133167 34 H 4.126990 4.781723 5.735792 0.974270 3.238909 35 H 2.848816 2.275637 6.230770 3.357477 4.114823 36 H 2.453897 7.229427 10.618119 6.047887 6.865185 37 H 4.432339 8.683947 11.343022 6.555759 7.251199 38 H 6.777315 10.756426 12.649801 7.952120 8.741007 39 H 7.114991 9.724952 9.754123 5.780515 7.444686 40 H 4.914984 7.361569 7.989486 3.627844 5.630650 41 H 6.571643 4.511207 2.587069 2.247785 3.718993 42 H 8.877704 4.500874 2.596539 5.987666 6.030905 43 H 7.363206 2.555106 4.506522 5.765309 5.380528 44 H 4.130862 2.333118 6.146510 3.360568 2.075371 45 H 3.542018 3.867869 6.737357 2.709392 2.045908 46 H 4.208354 4.652306 5.516901 2.616070 5.170165 47 H 3.467290 4.384698 6.609348 3.938488 5.954761 48 H 4.613236 3.474784 4.914281 3.348236 5.237591 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473519 6.432217 0.000000 9 N 9.129503 11.228069 7.624289 0.000000 10 C 1.320054 1.359442 5.759908 9.918164 0.000000 11 C 2.203396 1.321519 5.650131 11.284248 2.088251 12 C 2.438269 3.602036 3.345693 9.962458 3.475053 13 C 3.300535 4.375980 2.955686 9.967418 4.273071 14 C 4.630555 5.868199 2.474303 10.036588 5.726811 15 C 5.748351 6.878660 3.182256 10.375190 6.761150 16 C 4.757230 6.436933 1.302949 8.885029 6.016082 17 C 6.084081 8.071873 2.305149 7.760266 7.402168 18 C 5.281272 7.385055 1.379646 6.862045 6.588340 19 C 8.207281 10.361718 6.482053 1.159856 9.081023 20 C 5.646041 7.873462 2.463324 5.387444 6.876920 21 C 6.530966 8.781979 3.726324 4.831207 7.723947 22 C 7.238387 9.493841 4.871023 3.508713 8.325674 23 C 7.162515 9.378030 5.079534 2.595295 8.155444 24 C 6.363077 8.530241 4.247571 3.509251 7.353727 25 C 5.553805 7.738992 2.868515 4.832010 6.674075 26 C 3.993015 4.275754 4.420654 11.308308 4.589602 27 C 4.333084 4.331850 5.187470 11.482007 4.665006 28 C 5.394849 4.861438 6.538519 12.796498 5.475874 29 C 6.088657 5.318775 7.208885 13.881547 6.153286 30 C 5.852503 5.269285 6.681990 13.747403 6.096073 31 C 4.873157 4.766373 5.351332 12.526065 5.362929 32 H 2.099301 2.151365 6.393927 9.638531 1.080836 33 H 3.231555 2.148749 6.124152 12.220491 3.147838 34 H 3.266653 5.015895 1.926252 8.129282 4.389413 35 H 5.106465 6.101050 3.316507 10.930721 6.141693 36 H 6.955827 8.969703 3.347931 7.718643 8.263063 37 H 6.896280 9.101511 4.065774 5.634884 8.114448 38 H 8.056791 10.296037 5.827834 3.491353 9.114115 39 H 6.624232 8.678552 4.887694 3.492268 7.492833 40 H 5.166042 7.236490 2.525544 5.645521 6.256817 41 H 4.125949 4.411637 4.937696 10.681004 4.472329 42 H 7.024705 6.025555 8.283582 14.884038 6.960976 43 H 6.651574 5.946583 7.440802 14.657163 6.869533 44 H 3.262697 3.968810 4.037102 10.875350 4.124964 45 H 2.522496 4.196107 2.737662 9.113695 3.756120 46 H 5.645195 6.910063 3.002165 9.651515 6.643082 47 H 6.656312 7.875408 3.486508 10.576310 7.732268 48 H 6.074663 6.860948 4.184794 11.331474 6.938728 11 12 13 14 15 11 C 0.000000 12 C 2.522685 0.000000 13 C 3.346015 1.553563 0.000000 14 C 4.760558 2.549309 1.563846 0.000000 15 C 5.839117 3.921357 2.560278 1.535518 0.000000 16 C 5.443104 2.968140 2.521251 1.506477 2.487517 17 C 7.220862 4.774973 4.810239 3.917128 4.683983 18 C 6.668420 4.355388 4.256258 3.668865 4.359654 19 C 10.330259 8.891986 8.888951 8.909353 9.277136 20 C 7.372541 5.318887 5.261242 4.931380 5.495094 21 C 8.341008 6.338668 6.491861 6.137500 6.787108 22 C 9.211866 7.410257 7.553912 7.333970 7.902546 23 C 9.215470 7.603737 7.587686 7.528076 7.942551 24 C 8.348560 6.780140 6.569799 6.589203 6.879248 25 C 7.384383 5.594971 5.322262 5.229832 5.568142 26 C 3.218218 2.512395 1.526216 2.538126 3.003518 27 C 3.605758 3.567792 2.533163 3.629249 3.682262 28 C 4.237395 4.702560 3.806449 4.778940 4.684883 29 C 4.539565 5.064389 4.351030 5.133810 5.126083 30 C 4.232334 4.383391 3.849071 4.427651 4.658814 31 C 3.575356 3.107843 2.562991 3.125144 3.625070 32 H 3.131898 4.461707 5.200850 6.636373 7.615672 33 H 1.080477 2.854893 3.538891 4.812984 5.838145 34 H 4.374780 2.655348 1.924548 2.488042 3.075856 35 H 4.872789 2.750090 2.166493 1.092115 2.154482 36 H 8.144805 5.732953 5.869254 4.953803 5.683912 37 H 8.579021 6.487882 6.781035 6.303411 7.067061 38 H 10.039441 8.262494 8.510248 8.263336 8.882950 39 H 8.602271 7.243460 6.914564 7.064469 7.216314 40 H 6.852081 5.129617 4.619452 4.608430 4.789474 41 H 3.912879 3.807927 2.725441 3.871150 3.833088 42 H 5.363079 6.108973 5.433883 6.185449 6.093920 43 H 4.887147 5.066473 4.698363 5.102237 5.371848 44 H 2.733684 1.090371 2.190353 2.807963 4.226861 45 H 3.309048 1.090311 2.180521 2.761934 4.198711 46 H 6.023414 4.220592 2.781834 2.169526 1.092029 47 H 6.795297 4.715423 3.510915 2.171530 1.092350 48 H 5.800399 4.242404 2.824878 2.174006 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431293 0.000000 18 C 2.226544 1.366001 0.000000 19 C 7.734892 6.613658 5.702192 0.000000 20 C 3.596571 2.537524 1.474686 4.227588 0.000000 21 C 4.716915 3.034787 2.503551 3.719576 1.400260 22 C 5.972896 4.411630 3.775459 2.453547 2.420877 23 C 6.316435 5.202712 4.266761 1.435439 2.792149 24 C 5.538503 4.939351 3.764808 2.453802 2.421009 25 C 4.155893 3.756640 2.486866 3.720115 1.399867 26 C 3.866679 6.243159 5.748630 10.259041 6.749706 27 C 4.882221 7.240933 6.555047 10.498594 7.364217 28 C 6.137881 8.534785 7.909073 11.834450 8.745729 29 C 6.585754 8.991423 8.551407 12.879971 9.539393 30 C 5.874223 8.214149 7.955407 12.694290 9.080036 31 C 4.527842 6.848340 6.598298 11.451543 7.747450 32 H 6.812228 8.021559 7.119310 8.896646 7.199332 33 H 5.697811 7.609144 7.193566 11.235297 8.049974 34 H 2.453027 4.195325 3.175572 7.072162 3.772430 35 H 2.120038 4.267277 4.329098 9.790058 5.699086 36 H 3.489699 1.079783 2.208794 6.611394 2.940087 37 H 4.822846 2.753578 2.729220 4.584740 2.161147 38 H 6.859485 5.077126 4.648606 2.675374 3.403671 39 H 6.179955 5.875684 4.633389 2.675784 3.403977 40 H 3.778709 4.023037 2.686534 4.593612 2.150950 41 H 4.904135 7.143533 6.283594 9.740691 6.905703 42 H 7.650931 10.059220 9.629240 13.898630 10.611288 43 H 6.517831 8.773232 8.654944 13.586050 9.854649 44 H 3.356455 5.095824 4.951448 9.788249 6.059740 45 H 2.579574 3.930977 3.509228 8.030255 4.423620 46 H 2.771828 4.805823 4.202399 8.590538 5.102861 47 H 2.697419 4.501050 4.416671 9.468440 5.611640 48 H 3.440367 5.716481 5.412487 10.249708 6.538485 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407629 1.399694 0.000000 24 C 2.789256 2.426730 1.399152 0.000000 25 C 2.414421 2.789180 2.407573 1.386121 0.000000 26 C 8.005951 9.042544 8.998270 7.905043 6.702848 27 C 8.679014 9.581310 9.337909 8.132177 7.056977 28 C 10.062209 10.964611 10.698427 9.472543 8.421751 29 C 10.818411 11.820497 11.681182 10.510760 9.378472 30 C 10.293864 11.396491 11.419764 10.343447 9.121541 31 C 8.937375 10.064435 10.147889 9.122209 7.867905 32 H 7.957514 8.391213 8.115593 7.366839 6.878476 33 H 9.047033 10.005439 10.067909 9.183282 8.135796 34 H 5.091770 5.978440 5.818454 4.709453 3.527070 35 H 6.793355 8.061447 8.385720 7.534723 6.162474 36 H 2.942662 4.261992 5.272398 5.281504 4.281312 37 H 1.084399 2.133400 3.385691 3.873420 3.402002 38 H 2.146836 1.083861 2.157592 3.408508 3.873016 39 H 3.873231 3.408619 2.157039 1.083982 2.147633 40 H 3.395717 3.872733 3.390755 2.142442 1.083569 41 H 8.239190 9.026559 8.651222 7.392746 6.419383 42 H 11.896410 12.887354 12.720033 11.529962 10.419597 43 H 11.021479 12.176278 12.282904 11.252920 9.998274 44 H 6.996987 8.149353 8.469785 7.717958 6.493789 45 H 5.341833 6.429309 6.724956 6.024696 4.851959 46 H 6.461623 7.448770 7.319133 6.159450 4.927955 47 H 6.817003 7.974568 8.117428 7.144916 5.828537 48 H 7.844119 8.946256 8.938091 7.824696 6.542607 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405788 1.385306 0.000000 29 C 2.825214 2.428902 1.384942 0.000000 30 C 2.443021 2.785964 2.380722 1.390394 0.000000 31 C 1.394882 2.378957 2.720489 2.394065 1.384309 32 H 5.559721 5.492755 6.270250 7.037630 7.091054 33 H 3.049713 3.543520 3.918330 3.899791 3.445875 34 H 3.196766 3.609138 4.993476 5.876978 5.634933 35 H 2.758499 4.040165 4.998692 5.055773 4.099564 36 H 7.296805 8.316127 9.604946 10.031215 9.209460 37 H 8.304566 9.118343 10.487162 11.128987 10.480108 38 H 10.013837 10.597420 11.981603 12.807359 12.337630 39 H 8.132152 8.174855 9.462168 10.593182 10.567490 40 H 5.898485 6.137815 7.480846 8.486461 8.320550 41 H 2.146042 1.081634 2.145986 3.402893 3.867491 42 H 3.908192 3.404879 2.147697 1.083159 2.162215 43 H 3.410132 3.868860 3.377255 2.162198 1.083387 44 H 2.752620 3.992894 4.928442 4.987681 4.058973 45 H 3.461341 4.469163 5.690082 6.121646 5.430954 46 H 3.332417 3.678371 4.770570 5.476045 5.248255 47 H 4.010179 4.742932 5.666614 5.989848 5.425459 48 H 2.668766 3.205819 3.956555 4.270825 3.875543 31 32 33 34 35 31 C 0.000000 32 H 6.399783 0.000000 33 H 2.983739 4.162718 0.000000 34 H 4.434774 5.025237 4.939782 0.000000 35 H 2.823947 7.125645 4.717981 3.490907 0.000000 36 H 7.845996 8.835649 8.537956 5.235558 5.212347 37 H 9.101454 8.415154 9.218569 5.622192 6.806217 38 H 10.990933 9.137630 10.837114 6.999129 8.928199 39 H 9.422722 7.414841 9.463560 4.996134 8.072233 40 H 7.124934 6.525573 7.563662 2.752639 5.623917 41 H 3.367020 5.154720 4.126552 3.169562 4.522646 42 H 3.386787 7.796090 4.661818 6.930394 6.063042 43 H 2.135611 7.883631 3.961724 6.556512 4.572276 44 H 2.821589 5.161032 2.696172 3.633725 2.562700 45 H 4.113809 4.605420 3.796703 2.539910 3.070314 46 H 4.258963 7.389795 6.180134 2.647931 3.061400 47 H 4.432682 8.586442 6.758159 3.889069 2.512458 48 H 3.076758 7.833287 5.640691 3.742914 2.474036 36 37 38 39 40 36 H 0.000000 37 H 2.336651 0.000000 38 H 4.726913 2.457375 0.000000 39 H 6.291857 4.957361 4.303504 0.000000 40 H 4.747499 4.298127 4.956577 2.472099 0.000000 41 H 8.219273 8.790027 10.064982 7.332939 5.455520 42 H 11.095129 12.212054 13.878723 11.571617 9.507878 43 H 9.719495 11.124030 13.085651 11.529352 9.238798 44 H 5.985897 7.000272 8.945497 8.242709 6.076307 45 H 4.836470 5.447404 7.241255 6.599312 4.561744 46 H 5.816699 6.899113 8.475715 6.380687 4.040597 47 H 5.393037 7.007433 8.908402 7.555900 5.157705 48 H 6.714309 8.125822 9.936755 8.085722 5.700181 41 42 43 44 45 41 H 0.000000 42 H 4.287889 0.000000 43 H 4.950471 2.518463 0.000000 44 H 4.475742 5.984633 4.538776 0.000000 45 H 4.538563 7.176817 6.087516 1.771966 0.000000 46 H 3.517972 6.435892 6.082685 4.762137 4.411416 47 H 4.911798 6.909265 6.005883 4.906912 4.853076 48 H 3.563826 5.172027 4.573729 4.424126 4.756297 46 47 48 46 H 0.000000 47 H 1.775943 0.000000 48 H 1.774630 1.771152 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319111 0.0729709 0.0655464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4661380192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4236818376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000038 0.000020 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3658 3551. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3670 3571. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738101 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001560 0.000001629 0.000005312 2 9 0.000000603 0.000000162 0.000001637 3 9 -0.000000643 0.000000689 0.000000863 4 8 -0.000001289 0.000000703 0.000001180 5 7 -0.000005274 -0.000006198 0.000004750 6 7 0.000003169 -0.000006619 -0.000005184 7 7 0.000005756 -0.000003486 -0.000002170 8 7 0.000004487 -0.000001395 0.000004824 9 7 0.000005774 -0.000004769 0.000005025 10 6 -0.000002662 0.000006977 0.000002694 11 6 0.000002511 0.000001192 -0.000002390 12 6 0.000002704 -0.000000145 -0.000002919 13 6 0.000002507 0.000002560 0.000004960 14 6 -0.000005178 0.000007293 -0.000009701 15 6 -0.000004654 -0.000001995 -0.000001545 16 6 0.000004903 0.000006275 -0.000009102 17 6 0.000005481 0.000000027 0.000001960 18 6 -0.000002692 -0.000000381 0.000006785 19 6 -0.000006617 -0.000002582 -0.000012261 20 6 -0.000005497 0.000002110 0.000000825 21 6 -0.000001655 0.000000416 -0.000012772 22 6 0.000005797 -0.000003603 0.000000377 23 6 0.000000736 -0.000002129 -0.000001514 24 6 -0.000001536 -0.000000110 0.000004044 25 6 -0.000003478 0.000002542 0.000003997 26 6 -0.000004830 -0.000003707 -0.000002466 27 6 -0.000000852 -0.000000452 0.000000593 28 6 0.000004093 -0.000002568 -0.000002549 29 6 -0.000006522 0.000001626 0.000000004 30 6 -0.000000616 0.000002311 -0.000000994 31 6 -0.000003550 0.000001124 0.000000782 32 1 0.000003610 -0.000003535 -0.000000455 33 1 0.000002244 0.000000760 0.000001140 34 1 -0.000001728 -0.000002654 0.000000149 35 1 0.000002547 0.000003367 0.000000270 36 1 0.000002016 0.000000838 -0.000001166 37 1 0.000001913 0.000000132 -0.000000319 38 1 0.000002324 -0.000001140 -0.000000071 39 1 -0.000000770 -0.000001766 0.000000312 40 1 -0.000003153 -0.000002011 -0.000000756 41 1 -0.000001445 -0.000001418 0.000000036 42 1 0.000000611 0.000000755 -0.000000876 43 1 0.000000658 0.000002412 0.000003500 44 1 0.000003221 -0.000001780 0.000004025 45 1 0.000000394 0.000000651 0.000003344 46 1 0.000001616 0.000000508 0.000001583 47 1 -0.000001910 0.000003436 0.000001564 48 1 -0.000001566 0.000003948 0.000002677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012772 RMS 0.000003549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012333 RMS 0.000002452 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 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 DE= 3.79D-09 DEPred=-4.89D-10 R=-7.74D+00 Trust test=-7.74D+00 RLast= 5.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00132 0.00247 0.00374 0.00429 Eigenvalues --- 0.00611 0.00702 0.00815 0.00839 0.00986 Eigenvalues --- 0.01107 0.01358 0.01576 0.01716 0.01755 Eigenvalues --- 0.01867 0.01915 0.01977 0.02016 0.02061 Eigenvalues --- 0.02141 0.02168 0.02179 0.02245 0.02298 Eigenvalues --- 0.02376 0.02434 0.02505 0.02601 0.02792 Eigenvalues --- 0.02892 0.03299 0.03453 0.03684 0.04342 Eigenvalues --- 0.04574 0.04820 0.04920 0.05150 0.05311 Eigenvalues --- 0.05432 0.05548 0.05790 0.06336 0.06358 Eigenvalues --- 0.06977 0.07697 0.07863 0.08154 0.10232 Eigenvalues --- 0.11057 0.12117 0.12446 0.12726 0.13217 Eigenvalues --- 0.13306 0.13720 0.14391 0.14771 0.15058 Eigenvalues --- 0.15262 0.15479 0.15681 0.15760 0.16064 Eigenvalues --- 0.16241 0.16783 0.17229 0.17859 0.18238 Eigenvalues --- 0.19408 0.19931 0.20293 0.20868 0.21109 Eigenvalues --- 0.21492 0.21751 0.22338 0.22431 0.22933 Eigenvalues --- 0.23342 0.23933 0.24094 0.24882 0.25060 Eigenvalues --- 0.26435 0.26985 0.27645 0.28725 0.29034 Eigenvalues --- 0.29333 0.30010 0.31476 0.32370 0.33023 Eigenvalues --- 0.33402 0.34092 0.34223 0.34300 0.34566 Eigenvalues --- 0.34851 0.35209 0.35341 0.35492 0.35669 Eigenvalues --- 0.35706 0.35717 0.35784 0.35924 0.36043 Eigenvalues --- 0.36561 0.37024 0.37546 0.37845 0.38799 Eigenvalues --- 0.39162 0.40234 0.41531 0.42399 0.43076 Eigenvalues --- 0.43326 0.44193 0.44633 0.45620 0.47122 Eigenvalues --- 0.47361 0.47713 0.48394 0.49008 0.49324 Eigenvalues --- 0.50212 0.50766 0.51487 0.52559 0.57299 Eigenvalues --- 0.58224 0.62510 1.22630 Eigenvalue 1 is 7.11D-09 Eigenvector: D35 D38 D33 D36 D32 1 0.21062 0.20660 0.20190 0.19787 0.19310 D34 D37 D65 D30 D31 1 0.19259 0.18856 -0.18821 0.18438 0.17507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 236 235 234 233 232 RFO step: Lambda=-2.90845774D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01703 0.09271 0.03102 0.30706 0.55219 Iteration 1 RMS(Cart)= 0.00015717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27536 0.00000 0.00002 0.00001 0.00003 3.27539 R2 3.24657 0.00000 0.00000 -0.00001 -0.00001 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00001 0.00000 2.54149 R5 2.65408 0.00000 0.00000 0.00001 0.00001 2.65409 R6 1.84110 0.00000 0.00001 0.00000 0.00001 1.84111 R7 2.55559 0.00000 0.00000 0.00001 0.00000 2.55559 R8 2.54011 0.00000 0.00001 0.00000 0.00001 2.54012 R9 2.73571 0.00000 -0.00001 0.00001 -0.00001 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 -0.00001 0.00000 -0.00001 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00001 2.49732 R13 2.46222 0.00001 0.00001 0.00000 0.00001 2.46223 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19181 0.00001 0.00001 0.00000 0.00001 2.19182 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93581 0.00000 -0.00002 -0.00001 -0.00003 2.93578 R19 2.06050 0.00000 -0.00001 0.00000 -0.00001 2.06050 R20 2.06039 0.00000 0.00001 0.00000 0.00000 2.06039 R21 2.95524 -0.00001 -0.00002 0.00000 -0.00002 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00001 0.00000 0.00001 2.84684 R25 2.06380 0.00000 -0.00001 0.00000 -0.00001 2.06379 R26 2.06363 0.00000 0.00001 0.00000 0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58137 -0.00001 -0.00002 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 -0.00001 0.00000 -0.00001 2.04049 R31 2.78675 -0.00001 -0.00002 0.00000 -0.00002 2.78673 R32 2.71259 0.00000 -0.00001 0.00000 -0.00001 2.71257 R33 2.64611 -0.00001 -0.00002 0.00000 -0.00002 2.64609 R34 2.64537 -0.00001 -0.00001 0.00001 0.00000 2.64537 R35 2.61839 0.00001 0.00002 0.00000 0.00002 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 -0.00001 0.00000 -0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 -0.00001 -0.00001 0.00001 -0.00001 2.64401 R40 2.61939 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 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00001 0.00001 0.00000 0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04731 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00001 0.00000 0.00001 1.56333 A2 1.86063 0.00000 -0.00001 0.00000 -0.00001 1.86062 A3 1.91280 0.00000 -0.00001 0.00000 0.00000 1.91280 A4 2.11300 0.00000 -0.00001 0.00000 0.00000 2.11300 A5 2.25551 0.00000 0.00002 0.00000 0.00001 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95765 0.00000 0.00001 0.00000 0.00001 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00001 2.00893 A10 2.12278 0.00000 -0.00001 0.00000 -0.00001 2.12276 A11 2.15146 0.00000 0.00001 0.00000 0.00001 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95448 0.00000 0.00002 0.00000 0.00001 1.95449 A16 1.90062 0.00000 0.00001 -0.00001 0.00000 1.90063 A17 1.86030 0.00000 -0.00001 0.00000 -0.00001 1.86029 A18 1.93133 0.00000 0.00001 0.00001 0.00002 1.93135 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A20 1.89711 0.00000 -0.00003 -0.00001 -0.00003 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86963 0.00000 0.00001 0.00000 0.00001 1.86964 A24 1.91503 0.00000 -0.00003 0.00000 -0.00003 1.91500 A25 1.90807 0.00001 0.00003 0.00000 0.00003 1.90810 A26 1.92756 0.00000 -0.00002 0.00000 -0.00002 1.92754 A27 1.94412 0.00000 0.00000 0.00001 0.00001 1.94414 A28 1.92667 -0.00001 -0.00004 0.00001 -0.00003 1.92663 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91483 0.00000 0.00000 -0.00001 -0.00001 1.91483 A31 1.90220 0.00000 0.00002 0.00000 0.00002 1.90222 A32 1.88993 0.00000 0.00002 0.00000 0.00001 1.88994 A33 1.92287 0.00000 -0.00002 0.00000 -0.00002 1.92285 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92880 0.00000 -0.00003 0.00000 -0.00003 1.92878 A36 1.89864 0.00000 0.00002 0.00000 0.00002 1.89866 A37 1.89667 0.00000 0.00001 0.00000 0.00001 1.89668 A38 1.89081 0.00000 0.00002 0.00000 0.00002 1.89082 A39 1.98480 -0.00001 -0.00002 0.00000 -0.00002 1.98478 A40 2.14639 0.00000 0.00001 0.00000 0.00001 2.14640 A41 2.15190 0.00000 0.00001 0.00000 0.00001 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24730 0.00000 -0.00001 0.00001 0.00000 2.24730 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99296 A46 2.08176 0.00000 0.00000 0.00000 -0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11334 0.00000 0.00002 0.00001 0.00002 2.11337 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07941 0.00000 -0.00001 0.00000 -0.00001 2.07940 A51 2.10630 0.00000 0.00001 0.00000 0.00001 2.10630 A52 2.10029 0.00000 0.00000 0.00001 0.00001 2.10030 A53 2.07646 0.00000 -0.00001 -0.00001 -0.00001 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09920 0.00000 0.00001 -0.00001 0.00000 2.09920 A56 2.09601 0.00000 -0.00001 0.00001 0.00000 2.09601 A57 2.09184 0.00000 0.00001 0.00000 0.00002 2.09185 A58 2.09285 0.00000 -0.00001 0.00000 -0.00001 2.09284 A59 2.09849 0.00000 -0.00001 0.00000 -0.00001 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09574 0.00000 -0.00001 0.00001 -0.00001 2.09573 A62 2.09957 0.00000 0.00001 0.00000 0.00001 2.09958 A63 2.10632 0.00000 0.00001 0.00000 0.00001 2.10633 A64 2.08528 0.00000 -0.00001 0.00000 -0.00001 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09926 0.00000 -0.00001 0.00001 -0.00001 2.09925 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04376 0.00000 0.00001 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 -0.00001 0.00000 -0.00001 2.08884 A71 2.10129 0.00000 0.00001 0.00000 0.00001 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00001 0.00000 0.00000 2.07603 A74 2.13826 0.00000 -0.00001 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10257 0.00000 -0.00001 0.00000 -0.00001 2.10256 A77 2.11861 0.00000 0.00001 0.00000 0.00001 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11826 0.00000 0.00001 0.00000 0.00002 2.11828 A80 2.08329 0.00000 -0.00001 0.00000 -0.00002 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14154 0.00000 -0.00004 0.00000 -0.00004 3.14150 A85 3.14193 0.00000 -0.00004 -0.00004 -0.00008 3.14185 D1 0.00026 0.00000 0.00000 0.00001 0.00001 0.00027 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00806 0.00000 0.00001 -0.00002 -0.00001 0.00805 D4 -3.11312 0.00000 0.00002 -0.00001 0.00001 -3.11311 D5 1.26449 0.00000 0.00000 0.00001 0.00001 1.26450 D6 -0.84897 0.00000 0.00003 0.00002 0.00004 -0.84893 D7 -2.95002 0.00001 0.00004 0.00002 0.00006 -2.94997 D8 0.00504 0.00000 0.00003 -0.00001 0.00003 0.00507 D9 3.08658 0.00000 0.00010 0.00001 0.00010 3.08668 D10 -0.00607 0.00000 -0.00001 0.00000 -0.00001 -0.00608 D11 -3.14015 0.00000 0.00001 0.00002 0.00003 -3.14012 D12 -3.08124 0.00000 -0.00008 -0.00001 -0.00009 -3.08133 D13 0.06787 0.00000 -0.00006 0.00000 -0.00006 0.06781 D14 -1.58259 0.00000 -0.00002 -0.00002 -0.00005 -1.58263 D15 2.55900 0.00000 -0.00005 -0.00003 -0.00008 2.55892 D16 0.51527 0.00000 -0.00002 -0.00001 -0.00003 0.51524 D17 1.48594 0.00000 0.00005 -0.00001 0.00005 1.48599 D18 -0.65566 0.00000 0.00002 -0.00001 0.00002 -0.65564 D19 -2.69939 0.00000 0.00006 0.00000 0.00006 -2.69933 D20 -0.00257 0.00000 -0.00005 0.00001 -0.00004 -0.00261 D21 3.13198 0.00000 0.00002 -0.00002 0.00000 3.13198 D22 -0.00090 0.00000 0.00004 -0.00001 0.00004 -0.00086 D23 -3.13531 0.00000 -0.00003 0.00002 -0.00001 -3.13532 D24 0.00414 0.00000 -0.00002 0.00000 -0.00002 0.00412 D25 3.13786 0.00000 -0.00003 -0.00001 -0.00005 3.13781 D26 -0.00853 0.00000 0.00000 -0.00001 -0.00001 -0.00854 D27 -3.13583 0.00000 -0.00001 0.00001 0.00000 -3.13583 D28 0.01515 0.00000 0.00001 -0.00001 0.00000 0.01515 D29 -3.13630 0.00000 0.00001 -0.00001 0.00000 -3.13631 D30 0.95269 0.00000 0.00002 -0.00004 -0.00002 0.95267 D31 3.07483 0.00000 0.00001 -0.00003 -0.00002 3.07480 D32 -1.09203 0.00000 -0.00001 -0.00004 -0.00005 -1.09208 D33 3.07675 0.00000 0.00005 -0.00004 0.00000 3.07676 D34 -1.08430 0.00000 0.00004 -0.00004 0.00000 -1.08430 D35 1.03204 0.00000 0.00002 -0.00004 -0.00003 1.03201 D36 -1.11126 0.00000 0.00002 -0.00004 -0.00002 -1.11128 D37 1.01088 0.00000 0.00002 -0.00004 -0.00003 1.01085 D38 3.12721 0.00000 -0.00001 -0.00005 -0.00005 3.12716 D39 -1.04236 0.00000 0.00004 -0.00003 0.00000 -1.04236 D40 1.08945 0.00000 0.00001 -0.00003 -0.00002 1.08943 D41 -3.13060 0.00000 0.00001 -0.00004 -0.00003 -3.13063 D42 3.12825 0.00000 0.00005 -0.00004 0.00001 3.12826 D43 -1.02312 0.00000 0.00002 -0.00004 -0.00001 -1.02313 D44 1.04001 0.00000 0.00002 -0.00004 -0.00002 1.03999 D45 1.02369 0.00000 0.00004 -0.00004 0.00001 1.02369 D46 -3.12768 0.00000 0.00002 -0.00004 -0.00001 -3.12770 D47 -1.06455 0.00000 0.00001 -0.00004 -0.00002 -1.06458 D48 -0.02869 0.00000 -0.00011 0.00000 -0.00010 -0.02879 D49 -3.13845 0.00000 -0.00005 -0.00003 -0.00008 -3.13852 D50 2.04353 0.00000 -0.00008 0.00001 -0.00008 2.04346 D51 -1.06623 0.00000 -0.00003 -0.00002 -0.00005 -1.06628 D52 -2.13093 0.00000 -0.00011 0.00000 -0.00011 -2.13104 D53 1.04249 0.00000 -0.00006 -0.00003 -0.00008 1.04241 D54 1.00710 0.00000 -0.00005 -0.00004 -0.00008 1.00702 D55 3.10355 0.00000 -0.00003 -0.00004 -0.00007 3.10348 D56 -1.08913 0.00000 -0.00003 -0.00004 -0.00007 -1.08920 D57 -1.13154 0.00000 0.00000 -0.00005 -0.00004 -1.13158 D58 0.96491 0.00000 0.00002 -0.00005 -0.00003 0.96488 D59 3.05542 0.00000 0.00002 -0.00005 -0.00003 3.05539 D60 3.08505 0.00000 -0.00003 -0.00004 -0.00007 3.08498 D61 -1.10168 0.00000 -0.00002 -0.00004 -0.00006 -1.10174 D62 0.98882 0.00000 -0.00001 -0.00004 -0.00006 0.98876 D63 2.36960 0.00000 0.00005 0.00006 0.00011 2.36971 D64 -0.78759 0.00000 0.00006 0.00005 0.00010 -0.78748 D65 -1.76462 0.00000 0.00003 0.00007 0.00011 -1.76452 D66 1.36138 0.00000 0.00004 0.00006 0.00010 1.36147 D67 0.30955 0.00000 0.00007 0.00007 0.00014 0.30969 D68 -2.84763 0.00000 0.00008 0.00005 0.00013 -2.84751 D69 -0.01465 0.00000 -0.00001 0.00002 0.00001 -0.01464 D70 3.13764 0.00000 -0.00001 0.00002 0.00001 3.13766 D71 3.10447 0.00000 -0.00002 0.00001 -0.00001 3.10446 D72 -0.02642 0.00000 -0.00002 0.00002 -0.00001 -0.02643 D73 2.83185 0.00000 0.00011 0.00001 0.00012 2.83197 D74 -0.30753 0.00000 0.00011 0.00001 0.00013 -0.30740 D75 -0.32093 0.00000 0.00011 0.00000 0.00011 -0.32082 D76 2.82288 0.00000 0.00011 0.00001 0.00012 2.82300 D77 3.13260 0.00000 -0.00001 -0.00001 -0.00001 3.13259 D78 -0.02752 0.00000 -0.00001 -0.00002 -0.00003 -0.02755 D79 -0.01119 0.00000 -0.00001 -0.00001 -0.00003 -0.01122 D80 3.11187 0.00000 -0.00002 -0.00002 -0.00004 3.11183 D81 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13623 D82 -0.00112 0.00000 -0.00004 0.00000 -0.00003 -0.00115 D83 0.00753 0.00000 0.00000 0.00001 0.00002 0.00755 D84 -3.14054 0.00000 -0.00003 0.00001 -0.00002 -3.14056 D85 0.00728 0.00000 0.00000 0.00000 0.00001 0.00728 D86 3.13921 0.00000 0.00000 -0.00001 -0.00001 3.13920 D87 -3.11604 0.00000 0.00001 0.00002 0.00002 -3.11601 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13795 0.00000 0.00001 -0.00001 0.00001 3.13796 D90 0.00038 0.00000 0.00002 0.00000 0.00002 0.00040 D91 0.00600 0.00000 0.00002 0.00001 0.00003 0.00602 D92 -3.13158 0.00000 0.00003 0.00002 0.00004 -3.13153 D93 -3.14155 0.00000 -0.00002 0.00001 -0.00001 -3.14157 D94 0.00320 0.00000 -0.00001 0.00000 -0.00001 0.00319 D95 -0.00398 0.00000 -0.00003 0.00000 -0.00003 -0.00401 D96 3.14077 0.00000 -0.00002 -0.00001 -0.00002 3.14074 D97 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00002 D98 -3.13512 0.00000 0.00005 0.00000 0.00005 -3.13508 D99 3.13840 0.00000 0.00001 0.00000 0.00000 3.13840 D100 0.00330 0.00000 0.00004 0.00000 0.00004 0.00335 D101 -3.10972 0.00000 0.00006 -0.00001 0.00005 -3.10967 D102 0.02716 0.00000 0.00005 -0.00002 0.00003 0.02719 D103 0.00175 0.00000 0.00001 0.00001 0.00002 0.00178 D104 3.13863 0.00000 -0.00001 0.00001 0.00000 3.13863 D105 -0.02211 0.00000 -0.00004 0.00002 -0.00002 -0.02213 D106 3.10878 0.00000 -0.00006 0.00003 -0.00003 3.10875 D107 -3.13282 0.00000 0.00002 -0.00001 0.00001 -3.13281 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13921 0.00000 -0.00005 -0.00002 -0.00006 3.13915 D110 -0.00042 0.00000 -0.00002 -0.00002 -0.00003 -0.00045 D111 0.00237 0.00000 -0.00003 -0.00001 -0.00004 0.00232 D112 -3.13726 0.00000 0.00000 -0.00001 -0.00001 -3.13728 D113 -3.14047 0.00000 0.00005 0.00000 0.00005 -3.14042 D114 0.00061 0.00000 0.00001 0.00001 0.00002 0.00064 D115 -0.00085 0.00000 0.00002 0.00000 0.00002 -0.00083 D116 3.14024 0.00000 -0.00001 0.00001 -0.00001 3.14023 D117 0.00070 0.00000 -0.00002 0.00002 0.00000 0.00071 D118 3.14121 0.00000 -0.00005 0.00001 -0.00004 3.14117 D119 -3.14038 0.00000 0.00002 0.00001 0.00003 -3.14035 D120 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00011 D121 3.13178 0.00000 -0.00002 0.00000 -0.00002 3.13176 D122 0.00071 0.00000 0.00001 -0.00002 -0.00001 0.00069 D123 -0.00875 0.00000 0.00002 0.00001 0.00002 -0.00873 D124 -3.13982 0.00000 0.00004 -0.00001 0.00003 -3.13979 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000836 0.000006 NO RMS Displacement 0.000157 0.000004 NO Predicted change in Energy=-4.212130D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992936 7.927782 6.677300 2 9 0 -2.006923 10.812433 2.835641 3 9 0 2.412133 9.469340 -0.000028 4 8 0 1.072965 8.393453 4.471314 5 7 0 1.117321 11.169743 5.084476 6 7 0 2.151847 10.906567 5.914763 7 7 0 2.699734 12.550893 4.462420 8 7 0 -0.511434 7.358223 6.486231 9 7 0 3.789800 4.281656 11.978362 10 6 0 3.071600 11.759335 5.503200 11 6 0 1.464130 12.145375 4.227348 12 6 0 -0.104851 10.396220 5.145350 13 6 0 -0.064474 9.169092 4.193488 14 6 0 -1.365233 8.319582 4.372210 15 6 0 -1.373902 7.104405 3.433551 16 6 0 -1.499431 7.859404 5.800396 17 6 0 -2.209301 7.235700 8.040562 18 6 0 -0.890996 7.007107 7.765322 19 6 0 2.997815 4.744015 11.268247 20 6 0 0.109628 6.428911 8.681350 21 6 0 -0.108424 6.398348 10.064179 22 6 0 0.832799 5.843440 10.916278 23 6 0 2.017459 5.315987 10.389489 24 6 0 2.251206 5.348781 9.010393 25 6 0 1.300524 5.902518 8.167244 26 6 0 0.062519 9.652426 2.751406 27 6 0 1.188037 9.325435 1.997201 28 6 0 1.313341 9.799622 0.701624 29 6 0 0.353054 10.600216 0.105821 30 6 0 -0.775487 10.932572 0.846852 31 6 0 -0.899174 10.457794 2.141305 32 1 0 4.042679 11.816649 5.974294 33 1 0 0.794642 12.524818 3.468901 34 1 0 0.904544 7.946459 5.320457 35 1 0 -2.219795 8.957233 4.135928 36 1 0 -2.757817 7.022082 8.945780 37 1 0 -1.011567 6.825491 10.485838 38 1 0 0.658229 5.825264 11.985834 39 1 0 3.169900 4.940276 8.605250 40 1 0 1.475327 5.924223 7.098088 41 1 0 1.961319 8.705388 2.430224 42 1 0 0.485570 10.953716 -0.909420 43 1 0 -1.558798 11.555845 0.432510 44 1 0 -0.946145 11.045285 4.900727 45 1 0 -0.210289 10.061542 6.177656 46 1 0 -0.494751 6.482434 3.614618 47 1 0 -2.270530 6.503092 3.599993 48 1 0 -1.365225 7.426837 2.389985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904261 0.000000 3 F 8.727994 5.419684 0.000000 4 O 4.649169 4.244126 4.789969 0.000000 5 N 5.471893 3.865984 5.515441 2.843540 0.000000 6 N 5.993615 5.175444 6.092464 3.092454 1.352361 7 N 7.660636 5.274587 5.430665 4.464389 2.190562 8 N 2.553186 5.243554 7.421294 2.764400 4.375550 9 N 9.348850 12.642879 13.125999 8.980191 10.105124 10 C 7.268969 5.814112 5.997041 4.048271 2.083784 11 C 6.607253 3.970112 5.092208 3.780139 1.344173 12 C 4.096473 3.020905 5.802520 2.419226 1.447670 13 C 4.035600 2.883995 4.879478 1.404483 2.488594 14 C 2.848924 2.997853 5.891256 2.441329 3.846273 15 C 3.717678 3.808896 5.631735 2.953938 5.045663 16 C 1.733261 4.215175 7.178938 2.944298 4.279985 17 C 1.718006 6.318638 9.539281 4.985297 5.939827 18 C 2.539604 6.326733 8.790558 4.077938 5.343014 19 C 8.191597 11.531779 12.232977 7.951209 9.114014 20 C 3.986068 7.607060 9.482197 4.744665 6.035597 21 C 4.704310 8.679874 10.820003 6.054441 7.004720 22 C 6.078623 9.902101 11.610649 6.935258 7.903187 23 C 6.760612 10.171882 11.195899 6.737036 7.951091 24 C 6.292503 9.279586 9.909218 5.591200 7.112110 25 C 4.975483 7.966961 8.981215 4.462784 6.105791 26 C 5.265248 2.373879 3.622789 2.358834 2.976252 27 C 6.429409 3.622418 2.346922 2.646331 3.596907 28 C 7.599771 4.074796 1.344896 4.030591 4.596199 29 C 7.843590 3.614754 2.351572 4.944250 5.069070 30 C 6.923869 2.342252 3.608209 4.795897 4.647196 31 C 5.600005 1.354614 4.065354 3.685076 3.638047 32 H 8.069534 6.888924 6.622768 4.774560 3.125377 33 H 6.765524 3.343957 4.897519 4.260338 2.133175 34 H 4.126951 4.781711 5.735813 0.974275 3.238907 35 H 2.848875 2.275484 6.230822 3.357470 4.114764 36 H 2.453890 7.229413 10.618142 6.047842 6.865089 37 H 4.432361 8.684006 11.343061 6.555781 7.251165 38 H 6.777324 10.756437 12.649757 7.952082 8.740878 39 H 7.114966 9.724717 9.753843 5.780224 7.444138 40 H 4.914946 7.361326 7.989288 3.627524 5.630123 41 H 6.571680 4.511202 2.587079 2.247783 3.718929 42 H 8.877759 4.500885 2.596538 5.987678 6.030968 43 H 7.363219 2.555095 4.506538 5.765313 5.380657 44 H 4.130907 2.333248 6.146465 3.360568 2.075367 45 H 3.541991 3.867919 6.737327 2.709403 2.045898 46 H 4.208323 4.652135 5.516996 2.616038 5.170118 47 H 3.467193 4.384535 6.609547 3.938480 5.954734 48 H 4.613184 3.474572 4.914510 3.348290 5.237620 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473296 6.432047 0.000000 9 N 9.129051 11.227551 7.624263 0.000000 10 C 1.320055 1.359438 5.759711 9.917621 0.000000 11 C 2.203399 1.321522 5.649975 11.283839 2.088249 12 C 2.438265 3.602042 3.345548 9.962241 3.475052 13 C 3.300558 4.376042 2.955620 9.967282 4.273133 14 C 4.630531 5.868227 2.474322 10.036571 5.726826 15 C 5.748369 6.878758 3.182315 10.375235 6.761236 16 C 4.757112 6.436866 1.302955 8.885016 6.015989 17 C 6.083905 8.071741 2.305148 7.760274 7.401986 18 C 5.281027 7.384854 1.379646 6.862044 6.588098 19 C 8.206857 10.361249 6.482020 1.159862 9.080524 20 C 5.645712 7.873162 2.463308 5.387454 6.876579 21 C 6.530737 8.781758 3.726324 4.831214 7.723683 22 C 7.238114 9.493559 4.871021 3.508710 8.325350 23 C 7.162109 9.377607 5.079512 2.595294 8.154984 24 C 6.362530 8.529693 4.247521 3.509254 7.353139 25 C 5.553281 7.738502 2.868462 4.832008 6.673542 26 C 3.993117 4.275931 4.420599 11.308161 4.589773 27 C 4.333151 4.331988 5.187438 11.481831 4.665160 28 C 5.394927 4.861601 6.538495 12.796313 5.476047 29 C 6.088786 5.319022 7.208848 13.881378 6.153516 30 C 5.852664 5.269578 6.681937 13.747255 6.096327 31 C 4.873306 4.766632 5.351268 12.525927 5.363153 32 H 2.099295 2.151367 6.393714 9.637888 1.080837 33 H 3.231560 2.148752 6.124036 12.220132 3.147837 34 H 3.266681 5.015949 1.926147 8.129156 4.389482 35 H 5.106409 6.101045 3.316512 10.930692 6.141667 36 H 6.955652 8.969567 3.347926 7.718664 8.262871 37 H 6.896165 9.101403 4.065808 5.634878 8.114293 38 H 8.056577 10.295804 5.827839 3.491349 9.113841 39 H 6.623578 8.677880 4.887630 3.492268 7.492126 40 H 5.165432 7.235930 2.525460 5.645519 6.256221 41 H 4.125955 4.411688 4.937667 10.680809 4.472416 42 H 7.024826 6.025791 8.283552 14.883859 6.961198 43 H 6.651732 5.946880 7.440735 14.657012 6.869781 44 H 3.262678 3.968804 4.036982 10.875145 4.124939 45 H 2.522472 4.196086 2.737487 9.113505 3.756087 46 H 5.645184 6.910116 3.002240 9.651581 6.643139 47 H 6.656288 7.875481 3.486551 10.576362 7.732312 48 H 6.074733 6.861110 4.184842 11.331523 6.938881 11 12 13 14 15 11 C 0.000000 12 C 2.522691 0.000000 13 C 3.346047 1.553549 0.000000 14 C 4.760564 2.549262 1.563836 0.000000 15 C 5.839171 3.921325 2.560281 1.535516 0.000000 16 C 5.443043 2.968059 2.521218 1.506482 2.487516 17 C 7.220775 4.774918 4.810225 3.917149 4.683981 18 C 6.668258 4.355268 4.256209 3.668883 4.359690 19 C 10.329887 8.891783 8.888820 8.909331 9.277165 20 C 7.372297 5.318725 5.261160 4.931383 5.495138 21 C 8.340853 6.338602 6.491839 6.137526 6.787133 22 C 9.211663 7.410168 7.553871 7.333993 7.902579 23 C 9.215133 7.603548 7.587574 7.528069 7.942596 24 C 8.348095 6.779838 6.569606 6.589160 6.879301 25 C 7.383956 5.594665 5.322073 5.229794 5.568207 26 C 3.218340 2.512411 1.526217 2.538100 3.003504 27 C 3.605807 3.567771 2.533161 3.629269 3.682337 28 C 4.237455 4.702542 3.806450 4.778962 4.684965 29 C 4.539713 5.064400 4.351031 5.133798 5.126097 30 C 4.232556 4.383436 3.849074 4.427602 4.658752 31 C 3.575572 3.107898 2.562993 3.125076 3.624981 32 H 3.131900 4.461701 5.200916 6.636389 7.615771 33 H 1.080478 2.854909 3.538927 4.813008 5.838212 34 H 4.374805 2.655348 1.924549 2.488028 3.075839 35 H 4.872772 2.750019 2.166473 1.092111 2.154493 36 H 8.144726 5.732914 5.869244 4.953821 5.683895 37 H 8.578981 6.487915 6.781085 6.303478 7.067094 38 H 10.039291 8.262454 8.510237 8.263371 8.882978 39 H 8.601693 7.243081 6.914312 7.064401 7.216374 40 H 6.851569 5.129221 4.619185 4.608355 4.789547 41 H 3.912846 3.807872 2.725429 3.871189 3.833211 42 H 5.363210 6.108981 5.433885 6.185447 6.093951 43 H 4.887375 5.066513 4.698356 5.102166 5.371755 44 H 2.733690 1.090368 2.190349 2.807921 4.226833 45 H 3.309038 1.090312 2.180516 2.761876 4.198662 46 H 6.023416 4.220531 2.781791 2.169514 1.092033 47 H 6.795337 4.715372 3.510908 2.171524 1.092347 48 H 5.800496 4.242384 2.824895 2.173985 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226553 1.365994 0.000000 19 C 7.734873 6.613659 5.702185 0.000000 20 C 3.596565 2.537508 1.474675 4.227592 0.000000 21 C 4.716931 3.034777 2.503548 3.719585 1.400249 22 C 5.972910 4.411632 3.775462 2.453551 2.420879 23 C 6.316427 5.202715 4.266761 1.435432 2.792160 24 C 5.538464 4.939348 3.764795 2.453786 2.421014 25 C 4.155854 3.756633 2.486849 3.720099 1.399867 26 C 3.866646 6.243148 5.748587 10.258900 6.749629 27 C 4.882215 7.240933 6.555017 10.498428 7.364147 28 C 6.137883 8.534795 7.909050 11.834278 8.745665 29 C 6.585738 8.991427 8.551377 12.879814 9.539326 30 C 5.874185 8.214143 7.955365 12.694152 9.079964 31 C 4.527791 6.848325 6.598248 11.451413 7.747372 32 H 6.812123 8.021335 7.119032 8.896057 7.198942 33 H 5.697783 7.609108 7.193451 11.234975 8.049780 34 H 2.452961 4.195257 3.175486 7.072031 3.772326 35 H 2.120049 4.267312 4.329111 9.790027 5.699078 36 H 3.489711 1.079779 2.208784 6.611410 2.940071 37 H 4.822899 2.753581 2.729236 4.584741 2.161141 38 H 6.859509 5.077128 4.648610 2.675386 3.403670 39 H 6.179900 5.875682 4.633373 2.675758 3.403982 40 H 3.778640 4.023023 2.686508 4.593591 2.150945 41 H 4.904135 7.143525 6.283560 9.740505 6.905627 42 H 7.650924 10.059232 9.629216 13.898465 10.611224 43 H 6.517776 8.773213 8.654889 13.585909 9.854565 44 H 3.356392 5.095789 4.951346 9.788061 6.059594 45 H 2.579462 3.930884 3.509076 8.030077 4.423442 46 H 2.771832 4.805837 4.202456 8.590585 5.102932 47 H 2.697396 4.501012 4.416685 9.468470 5.611670 48 H 3.440353 5.716469 5.412515 10.249740 6.538526 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407635 1.399690 0.000000 24 C 2.789248 2.426719 1.399149 0.000000 25 C 2.414403 2.789165 2.407568 1.386117 0.000000 26 C 8.005929 9.042501 8.998155 7.904848 6.702669 27 C 8.678986 9.581253 9.337778 8.131972 7.056802 28 C 10.062183 10.964555 10.698294 9.472340 8.421584 29 C 10.818390 11.820451 11.681059 10.510564 9.378306 30 C 10.293847 11.396455 11.419653 10.343258 9.121371 31 C 8.937356 10.064400 10.147781 9.122022 7.867729 32 H 7.957186 8.390814 8.115052 7.366179 6.877892 33 H 9.046926 10.005283 10.067624 9.182877 8.135429 34 H 5.091724 5.978381 5.818336 4.709252 3.526853 35 H 6.793375 8.061463 8.385703 7.534666 6.162422 36 H 2.942643 4.261993 5.272411 5.281517 4.281317 37 H 1.084397 2.133398 3.385688 3.873409 3.401988 38 H 2.146844 1.083861 2.157588 3.408498 3.873001 39 H 3.873222 3.408606 2.157032 1.083981 2.147632 40 H 3.395697 3.872717 3.390748 2.142436 1.083569 41 H 8.239147 9.026484 8.651074 7.392528 6.419201 42 H 11.896390 12.887305 12.719906 11.529764 10.419433 43 H 11.021452 12.176234 12.282787 11.252726 9.998097 44 H 6.996931 8.149275 8.469611 7.717679 6.493513 45 H 5.341763 6.429226 6.724781 6.024406 4.851649 46 H 6.461669 7.448821 7.319199 6.159533 4.928055 47 H 6.816992 7.974573 8.117470 7.144995 5.828628 48 H 7.844144 8.946291 8.938137 7.824749 6.542667 26 27 28 29 30 26 C 0.000000 27 C 1.393751 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825215 2.428906 1.384948 0.000000 30 C 2.443022 2.785968 2.380728 1.390393 0.000000 31 C 1.394882 2.378961 2.720495 2.394067 1.384312 32 H 5.559905 5.492941 6.270465 7.037898 7.091331 33 H 3.049827 3.543546 3.918362 3.899923 3.446113 34 H 3.196772 3.609152 4.993491 5.876989 5.634937 35 H 2.758468 4.040179 4.998711 5.055760 4.099513 36 H 7.296798 8.316126 9.604955 10.031223 9.209462 37 H 8.304616 9.118384 10.487206 11.129038 10.480166 38 H 10.013825 10.597391 11.981573 12.807342 12.337627 39 H 8.131892 8.174578 9.461891 10.592915 10.567234 40 H 5.898234 6.137575 7.480623 8.486237 8.320317 41 H 2.146039 1.081634 2.145992 3.402902 3.867496 42 H 3.908194 3.404880 2.147696 1.083161 2.162222 43 H 3.410125 3.868861 3.377265 2.162205 1.083386 44 H 2.752642 3.992879 4.928429 4.987697 4.059030 45 H 3.461356 4.469158 5.690077 6.121659 5.430986 46 H 3.332346 3.678378 4.770584 5.475999 5.248148 47 H 4.010177 4.743021 5.666727 5.989897 5.425424 48 H 2.668768 3.205948 3.956689 4.270858 3.875465 31 32 33 34 35 31 C 0.000000 32 H 6.400016 0.000000 33 H 2.983977 4.162720 0.000000 34 H 4.434774 5.025312 4.939809 0.000000 35 H 2.823870 7.125618 4.717989 3.490884 0.000000 36 H 7.845990 8.835403 8.537932 5.235487 5.212385 37 H 9.101510 8.414932 9.218575 5.622207 6.806283 38 H 10.990933 9.137276 10.837010 6.999099 8.928229 39 H 9.422471 7.414053 9.463045 4.995882 8.072150 40 H 7.124692 6.524944 7.563213 2.752309 5.623831 41 H 3.367020 5.154846 4.126504 3.169573 4.522673 42 H 3.386795 7.796358 4.661929 6.930405 6.063042 43 H 2.135602 7.883903 3.961976 6.556504 4.572199 44 H 2.821659 5.161000 2.696198 3.633724 2.562628 45 H 4.113844 4.605376 3.796705 2.539925 3.070223 46 H 4.258837 7.389871 6.180143 2.647883 3.061400 47 H 4.432613 8.586489 6.758229 3.889011 2.512490 48 H 3.076645 7.833463 5.640789 3.742931 2.474009 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.726910 2.457369 0.000000 39 H 6.291876 4.957349 4.303492 0.000000 40 H 4.747502 4.298113 4.956561 2.472097 0.000000 41 H 8.219260 8.790050 10.064932 7.332645 5.455275 42 H 11.095147 12.212107 13.878704 11.571346 9.507661 43 H 9.719486 11.124077 13.085643 11.529094 9.238561 44 H 5.985881 7.000315 8.945467 8.242357 6.075953 45 H 4.836396 5.447431 7.241223 6.598958 4.561349 46 H 5.816698 6.899163 8.475759 6.380778 4.040715 47 H 5.392980 7.007409 8.908390 7.556009 5.157830 48 H 6.714283 8.125855 9.936786 8.085782 5.700248 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950474 2.518487 0.000000 44 H 4.475696 5.984647 4.538829 0.000000 45 H 4.538533 7.176827 6.087538 1.771944 0.000000 46 H 3.518038 6.435861 6.082557 4.762083 4.411359 47 H 4.911926 6.909338 6.005816 4.906874 4.852989 48 H 3.564015 5.172078 4.573608 4.424095 4.756259 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774640 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319059 0.0729737 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 3126.4748952644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4324391694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000095 -0.000037 0.000030 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3673 3583. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3141 1520. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 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 0.000001494 0.000004163 -0.000000721 2 9 0.000000639 0.000002440 0.000000924 3 9 -0.000003736 -0.000000327 0.000000636 4 8 -0.000002988 0.000000864 -0.000000024 5 7 0.000000579 -0.000000867 0.000001594 6 7 -0.000000252 -0.000001560 -0.000003758 7 7 0.000000591 -0.000002240 -0.000001549 8 7 -0.000002987 0.000001449 -0.000000448 9 7 -0.000004076 -0.000002389 -0.000005167 10 6 0.000001712 -0.000000501 0.000001506 11 6 0.000002492 -0.000000096 0.000000739 12 6 0.000003426 0.000003764 0.000000842 13 6 0.000001233 -0.000002884 0.000000159 14 6 -0.000001868 0.000000983 0.000001517 15 6 -0.000000747 0.000001219 0.000000117 16 6 -0.000000860 0.000001467 -0.000000094 17 6 0.000001225 0.000000331 -0.000000780 18 6 0.000000646 -0.000000371 0.000004136 19 6 0.000005395 -0.000003293 0.000003813 20 6 0.000002955 -0.000000035 -0.000001524 21 6 0.000002011 -0.000000924 -0.000000004 22 6 0.000000631 0.000000013 -0.000001315 23 6 -0.000000464 -0.000002009 -0.000004944 24 6 -0.000001217 -0.000001464 0.000002073 25 6 -0.000003594 -0.000000682 -0.000000358 26 6 -0.000000522 -0.000000880 -0.000001387 27 6 -0.000001146 0.000001173 0.000000785 28 6 0.000001355 -0.000000080 -0.000002024 29 6 -0.000000723 -0.000000524 0.000000471 30 6 -0.000000550 0.000002338 0.000002676 31 6 -0.000000979 0.000001342 0.000000202 32 1 0.000003366 -0.000002744 -0.000001303 33 1 0.000002633 -0.000000923 0.000000893 34 1 -0.000000320 0.000000605 -0.000001310 35 1 -0.000000556 0.000001593 0.000000934 36 1 0.000000725 0.000000847 0.000001156 37 1 -0.000000033 -0.000000223 -0.000000196 38 1 0.000001429 -0.000001933 -0.000000338 39 1 -0.000000834 -0.000002492 -0.000000934 40 1 -0.000001735 -0.000001049 -0.000000509 41 1 -0.000000936 -0.000000699 -0.000000406 42 1 -0.000000750 0.000000813 0.000000028 43 1 0.000000066 0.000002071 0.000001011 44 1 0.000001406 0.000000084 0.000000291 45 1 0.000001862 -0.000000490 0.000001541 46 1 -0.000002169 0.000000734 -0.000000063 47 1 -0.000002173 0.000001750 0.000000577 48 1 -0.000001659 0.000001637 0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005395 RMS 0.000001793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004962 RMS 0.000000864 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 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 DE= -3.74D-09 DEPred=-4.21D-09 R= 8.88D-01 Trust test= 8.88D-01 RLast= 5.79D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00192 0.00220 0.00255 0.00442 Eigenvalues --- 0.00651 0.00720 0.00837 0.00968 0.01069 Eigenvalues --- 0.01388 0.01463 0.01547 0.01617 0.01710 Eigenvalues --- 0.01858 0.01909 0.01968 0.01991 0.02036 Eigenvalues --- 0.02140 0.02172 0.02215 0.02263 0.02355 Eigenvalues --- 0.02389 0.02417 0.02505 0.02635 0.02793 Eigenvalues --- 0.02891 0.03302 0.03492 0.03762 0.04224 Eigenvalues --- 0.04568 0.04856 0.05049 0.05161 0.05442 Eigenvalues --- 0.05447 0.05525 0.06224 0.06423 0.06643 Eigenvalues --- 0.06980 0.07551 0.07823 0.08272 0.10401 Eigenvalues --- 0.11077 0.11802 0.12727 0.13038 0.13404 Eigenvalues --- 0.13420 0.13769 0.14406 0.14922 0.15038 Eigenvalues --- 0.15340 0.15450 0.15547 0.15699 0.16093 Eigenvalues --- 0.16274 0.16492 0.17281 0.17867 0.18478 Eigenvalues --- 0.19345 0.19929 0.20357 0.20984 0.21156 Eigenvalues --- 0.21660 0.21981 0.22440 0.22845 0.23092 Eigenvalues --- 0.23560 0.23817 0.24314 0.24814 0.25031 Eigenvalues --- 0.26919 0.27214 0.28192 0.28790 0.29403 Eigenvalues --- 0.29647 0.30098 0.31771 0.32576 0.33483 Eigenvalues --- 0.33653 0.34177 0.34230 0.34359 0.34794 Eigenvalues --- 0.34886 0.35217 0.35333 0.35447 0.35690 Eigenvalues --- 0.35712 0.35738 0.35817 0.35919 0.36194 Eigenvalues --- 0.36421 0.37247 0.37795 0.38028 0.38605 Eigenvalues --- 0.39136 0.40896 0.41395 0.42485 0.43407 Eigenvalues --- 0.43571 0.44600 0.44764 0.45751 0.47194 Eigenvalues --- 0.47436 0.47558 0.48347 0.48713 0.49456 Eigenvalues --- 0.49872 0.50441 0.51554 0.52681 0.57399 Eigenvalues --- 0.58366 0.62511 1.23948 Eigenvalue 1 is 4.25D-08 Eigenvector: D18 D19 D17 D15 D16 1 -0.26302 -0.26216 -0.23994 -0.19079 -0.18993 D58 D55 D57 D54 D61 1 0.18541 0.18435 0.17379 0.17273 0.17104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 237 236 235 234 233 RFO step: Lambda=-3.77929841D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.23571 -0.02539 0.34735 0.30838 0.60536 Iteration 1 RMS(Cart)= 0.00073089 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 -0.00001 -0.00021 -0.00022 3.27517 R2 3.24656 0.00000 0.00001 -0.00014 -0.00013 3.24644 R3 2.55985 0.00000 0.00000 -0.00006 -0.00006 2.55979 R4 2.54149 0.00000 -0.00001 -0.00003 -0.00004 2.54144 R5 2.65409 0.00000 -0.00001 -0.00008 -0.00009 2.65400 R6 1.84111 0.00000 0.00000 -0.00002 -0.00002 1.84109 R7 2.55559 0.00000 -0.00001 -0.00003 -0.00004 2.55556 R8 2.54012 0.00000 0.00000 0.00006 0.00006 2.54018 R9 2.73570 0.00000 -0.00001 0.00011 0.00010 2.73580 R10 2.49454 0.00000 0.00000 -0.00001 -0.00001 2.49453 R11 2.56897 0.00000 0.00000 0.00001 0.00000 2.56897 R12 2.49732 0.00000 0.00000 -0.00001 -0.00001 2.49730 R13 2.46223 0.00000 0.00000 0.00011 0.00011 2.46234 R14 2.60715 0.00000 0.00001 0.00005 0.00006 2.60721 R15 2.19182 0.00000 0.00000 -0.00001 -0.00002 2.19180 R16 2.04249 0.00000 0.00000 0.00004 0.00004 2.04253 R17 2.04181 0.00000 0.00000 -0.00002 -0.00002 2.04179 R18 2.93578 0.00000 0.00001 0.00009 0.00010 2.93588 R19 2.06050 0.00000 0.00000 -0.00004 -0.00004 2.06045 R20 2.06039 0.00000 0.00000 0.00003 0.00004 2.06043 R21 2.95522 0.00000 0.00000 -0.00006 -0.00006 2.95516 R22 2.88413 0.00000 0.00000 -0.00007 -0.00007 2.88407 R23 2.90170 0.00000 0.00000 -0.00012 -0.00012 2.90159 R24 2.84684 0.00000 -0.00001 -0.00016 -0.00017 2.84667 R25 2.06379 0.00000 0.00000 -0.00001 -0.00001 2.06378 R26 2.06364 0.00000 0.00000 0.00002 0.00002 2.06366 R27 2.06424 0.00000 0.00000 0.00002 0.00002 2.06425 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 -0.00002 -0.00002 2.04047 R31 2.78673 0.00000 0.00001 0.00005 0.00005 2.78678 R32 2.71257 0.00000 0.00001 0.00008 0.00009 2.71266 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64537 0.00000 -0.00001 -0.00008 -0.00008 2.64528 R35 2.61841 0.00000 0.00000 0.00003 0.00003 2.61844 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 -0.00008 -0.00008 2.64495 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 0.00000 -0.00001 -0.00005 -0.00005 2.64395 R40 2.61938 0.00000 0.00000 0.00002 0.00003 2.61941 R41 2.04843 0.00000 0.00000 -0.00002 -0.00002 2.04841 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63381 0.00000 0.00000 0.00010 0.00009 2.63390 R44 2.63594 0.00000 0.00000 -0.00001 -0.00001 2.63593 R45 2.61785 0.00000 0.00000 0.00002 0.00002 2.61787 R46 2.04399 0.00000 0.00000 0.00004 0.00004 2.04403 R47 2.61717 0.00000 0.00000 -0.00001 -0.00002 2.61716 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61597 0.00000 0.00000 0.00003 0.00003 2.61600 R51 2.04730 0.00000 0.00000 -0.00001 -0.00001 2.04729 A1 1.56333 0.00000 0.00000 0.00002 0.00002 1.56335 A2 1.86062 0.00000 0.00001 0.00014 0.00014 1.86076 A3 1.91280 0.00000 0.00000 0.00006 0.00006 1.91286 A4 2.11300 0.00000 -0.00001 -0.00014 -0.00014 2.11285 A5 2.25552 0.00000 0.00001 0.00006 0.00007 2.25559 A6 1.78838 0.00000 0.00000 -0.00005 -0.00004 1.78833 A7 1.78572 0.00000 0.00000 0.00001 0.00002 1.78573 A8 1.95766 0.00000 0.00001 -0.00015 -0.00014 1.95752 A9 2.00893 0.00000 0.00000 0.00003 0.00003 2.00897 A10 2.12276 0.00000 0.00000 -0.00001 -0.00001 2.12276 A11 2.15146 0.00000 0.00000 -0.00002 -0.00002 2.15144 A12 1.92894 0.00000 0.00000 -0.00006 -0.00006 1.92887 A13 2.14437 0.00000 0.00000 -0.00007 -0.00007 2.14430 A14 2.20985 0.00000 0.00000 0.00013 0.00013 2.20998 A15 1.95449 0.00000 0.00000 -0.00002 -0.00002 1.95447 A16 1.90063 0.00000 0.00002 -0.00011 -0.00009 1.90054 A17 1.86029 0.00000 -0.00001 -0.00007 -0.00008 1.86021 A18 1.93135 0.00000 -0.00001 0.00013 0.00013 1.93147 A19 1.91788 0.00000 -0.00001 -0.00001 -0.00002 1.91786 A20 1.89708 0.00000 0.00001 0.00007 0.00008 1.89716 A21 1.91354 0.00000 -0.00001 -0.00009 -0.00010 1.91344 A22 1.92945 0.00000 0.00000 0.00015 0.00015 1.92961 A23 1.86964 0.00000 0.00000 0.00005 0.00005 1.86969 A24 1.91500 0.00000 0.00000 0.00009 0.00009 1.91509 A25 1.90810 0.00000 0.00000 -0.00016 -0.00016 1.90794 A26 1.92754 0.00000 0.00000 -0.00004 -0.00004 1.92750 A27 1.94414 0.00000 -0.00001 -0.00008 -0.00008 1.94405 A28 1.92663 0.00000 -0.00001 0.00002 0.00001 1.92664 A29 1.88489 0.00000 0.00000 0.00003 0.00003 1.88492 A30 1.91483 0.00000 0.00001 0.00004 0.00005 1.91488 A31 1.90222 0.00000 0.00000 -0.00006 -0.00006 1.90216 A32 1.88994 0.00000 0.00001 0.00005 0.00006 1.89000 A33 1.92285 0.00000 0.00000 0.00015 0.00015 1.92301 A34 1.92530 0.00000 0.00000 -0.00013 -0.00012 1.92518 A35 1.92878 0.00000 0.00000 -0.00010 -0.00010 1.92867 A36 1.89866 0.00000 0.00000 0.00002 0.00002 1.89869 A37 1.89668 0.00000 0.00000 0.00003 0.00002 1.89670 A38 1.89082 0.00000 0.00000 0.00003 0.00003 1.89085 A39 1.98478 0.00000 0.00000 0.00010 0.00010 1.98487 A40 2.14640 0.00000 0.00000 -0.00003 -0.00003 2.14637 A41 2.15192 0.00000 0.00000 -0.00007 -0.00007 2.15185 A42 1.92595 0.00000 0.00000 0.00001 0.00002 1.92596 A43 2.10973 0.00000 0.00001 -0.00003 -0.00002 2.10970 A44 2.24730 0.00000 -0.00001 0.00002 0.00001 2.24731 A45 1.99296 0.00000 -0.00001 0.00002 0.00001 1.99296 A46 2.08175 0.00000 0.00001 0.00005 0.00005 2.08180 A47 2.20844 0.00000 0.00000 -0.00006 -0.00006 2.20837 A48 2.11337 0.00000 -0.00001 -0.00005 -0.00006 2.11331 A49 2.09042 0.00000 0.00001 0.00006 0.00006 2.09049 A50 2.07940 0.00000 0.00000 -0.00001 -0.00001 2.07939 A51 2.10630 0.00000 0.00000 0.00001 0.00001 2.10631 A52 2.10030 0.00000 -0.00001 -0.00005 -0.00006 2.10023 A53 2.07644 0.00000 0.00001 0.00003 0.00004 2.07649 A54 2.08794 0.00000 0.00000 -0.00001 -0.00002 2.08792 A55 2.09920 0.00000 0.00001 0.00003 0.00004 2.09924 A56 2.09601 0.00000 -0.00001 -0.00001 -0.00002 2.09598 A57 2.09185 0.00000 -0.00001 -0.00001 -0.00002 2.09183 A58 2.09284 0.00000 0.00001 0.00001 0.00002 2.09286 A59 2.09848 0.00000 0.00000 0.00001 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00002 0.00002 2.08790 A61 2.09573 0.00000 -0.00001 -0.00002 -0.00003 2.09570 A62 2.09958 0.00000 0.00001 0.00000 0.00001 2.09959 A63 2.10633 0.00000 0.00000 -0.00001 -0.00001 2.10632 A64 2.08527 0.00000 -0.00001 -0.00005 -0.00006 2.08521 A65 2.09157 0.00000 0.00001 0.00006 0.00007 2.09164 A66 2.09925 0.00000 -0.00001 -0.00010 -0.00011 2.09914 A67 2.13975 0.00000 0.00000 0.00006 0.00007 2.13982 A68 2.04377 0.00000 0.00000 0.00003 0.00004 2.04380 A69 2.09303 0.00000 0.00000 0.00001 0.00001 2.09304 A70 2.08884 0.00000 0.00000 -0.00001 -0.00002 2.08883 A71 2.10130 0.00000 0.00000 0.00001 0.00001 2.10131 A72 2.06890 0.00000 0.00000 0.00003 0.00003 2.06893 A73 2.07603 0.00000 0.00000 0.00003 0.00003 2.07607 A74 2.13825 0.00000 0.00000 -0.00006 -0.00006 2.13819 A75 2.06200 0.00000 0.00000 0.00005 0.00005 2.06206 A76 2.10256 0.00000 0.00000 -0.00002 -0.00002 2.10253 A77 2.11863 0.00000 0.00000 -0.00003 -0.00003 2.11860 A78 2.08163 0.00000 0.00000 0.00003 0.00003 2.08167 A79 2.11828 0.00000 0.00000 -0.00003 -0.00004 2.11824 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00000 0.00003 0.00003 2.08379 A82 2.05169 0.00000 0.00000 0.00004 0.00004 2.05173 A83 2.14768 0.00000 0.00000 -0.00007 -0.00007 2.14761 A84 3.14150 0.00000 -0.00002 0.00008 0.00006 3.14157 A85 3.14185 0.00000 0.00005 -0.00028 -0.00023 3.14162 D1 0.00027 0.00000 0.00000 -0.00039 -0.00039 -0.00012 D2 3.12762 0.00000 0.00002 -0.00042 -0.00041 3.12721 D3 0.00805 0.00000 0.00001 0.00027 0.00028 0.00833 D4 -3.11311 0.00000 0.00001 0.00016 0.00018 -3.11293 D5 1.26450 0.00000 -0.00002 0.00019 0.00017 1.26467 D6 -0.84893 0.00000 -0.00001 0.00004 0.00003 -0.84890 D7 -2.94997 0.00000 -0.00001 -0.00003 -0.00004 -2.95001 D8 0.00507 0.00000 0.00001 0.00016 0.00017 0.00524 D9 3.08668 0.00000 -0.00001 -0.00007 -0.00008 3.08660 D10 -0.00608 0.00000 0.00000 -0.00009 -0.00010 -0.00617 D11 -3.14012 0.00000 -0.00003 -0.00011 -0.00013 -3.14025 D12 -3.08133 0.00000 0.00002 0.00018 0.00019 -3.08114 D13 0.06781 0.00000 -0.00001 0.00016 0.00016 0.06797 D14 -1.58263 0.00000 0.00001 -0.00068 -0.00067 -1.58330 D15 2.55892 0.00000 0.00000 -0.00075 -0.00075 2.55817 D16 0.51524 0.00000 -0.00001 -0.00075 -0.00076 0.51448 D17 1.48599 0.00000 -0.00001 -0.00096 -0.00097 1.48501 D18 -0.65564 0.00000 -0.00002 -0.00104 -0.00106 -0.65670 D19 -2.69933 0.00000 -0.00003 -0.00103 -0.00106 -2.70039 D20 -0.00261 0.00000 -0.00001 -0.00018 -0.00020 -0.00281 D21 3.13198 0.00000 0.00003 0.00027 0.00030 3.13228 D22 -0.00086 0.00000 0.00001 0.00013 0.00015 -0.00072 D23 -3.13532 0.00000 -0.00003 -0.00033 -0.00036 -3.13568 D24 0.00412 0.00000 -0.00001 -0.00002 -0.00002 0.00410 D25 3.13781 0.00000 0.00002 -0.00001 0.00001 3.13782 D26 -0.00854 0.00000 -0.00001 0.00041 0.00039 -0.00814 D27 -3.13583 0.00000 -0.00003 0.00043 0.00041 -3.13543 D28 0.01515 0.00000 0.00002 -0.00019 -0.00017 0.01498 D29 -3.13631 0.00000 0.00002 -0.00015 -0.00013 -3.13643 D30 0.95267 0.00000 0.00005 -0.00067 -0.00061 0.95206 D31 3.07480 0.00000 0.00005 -0.00048 -0.00043 3.07437 D32 -1.09208 0.00000 0.00005 -0.00058 -0.00053 -1.09260 D33 3.07676 0.00000 0.00007 -0.00073 -0.00065 3.07610 D34 -1.08430 0.00000 0.00007 -0.00054 -0.00047 -1.08477 D35 1.03201 0.00000 0.00007 -0.00064 -0.00057 1.03144 D36 -1.11128 0.00000 0.00007 -0.00056 -0.00049 -1.11177 D37 1.01085 0.00000 0.00007 -0.00037 -0.00030 1.01055 D38 3.12716 0.00000 0.00007 -0.00047 -0.00040 3.12676 D39 -1.04236 0.00000 0.00003 -0.00022 -0.00019 -1.04255 D40 1.08943 0.00000 0.00003 -0.00020 -0.00018 1.08926 D41 -3.13063 0.00000 0.00003 -0.00011 -0.00008 -3.13072 D42 3.12826 0.00000 0.00004 -0.00026 -0.00022 3.12804 D43 -1.02313 0.00000 0.00004 -0.00024 -0.00021 -1.02334 D44 1.03999 0.00000 0.00004 -0.00015 -0.00011 1.03987 D45 1.02369 0.00000 0.00004 -0.00009 -0.00005 1.02364 D46 -3.12770 0.00000 0.00003 -0.00007 -0.00004 -3.12774 D47 -1.06458 0.00000 0.00004 0.00002 0.00005 -1.06452 D48 -0.02879 0.00000 0.00000 -0.00028 -0.00028 -0.02907 D49 -3.13852 0.00000 0.00004 -0.00008 -0.00004 -3.13856 D50 2.04346 0.00000 0.00000 -0.00045 -0.00046 2.04300 D51 -1.06628 0.00000 0.00003 -0.00025 -0.00022 -1.06650 D52 -2.13104 0.00000 0.00000 -0.00047 -0.00048 -2.13152 D53 1.04241 0.00000 0.00003 -0.00027 -0.00024 1.04217 D54 1.00702 0.00000 0.00006 0.00064 0.00070 1.00772 D55 3.10348 0.00000 0.00007 0.00068 0.00075 3.10423 D56 -1.08920 0.00000 0.00007 0.00057 0.00064 -1.08856 D57 -1.13158 0.00000 0.00008 0.00063 0.00072 -1.13086 D58 0.96488 0.00000 0.00009 0.00068 0.00077 0.96565 D59 3.05539 0.00000 0.00009 0.00057 0.00065 3.05604 D60 3.08498 0.00000 0.00007 0.00058 0.00065 3.08563 D61 -1.10174 0.00000 0.00007 0.00063 0.00070 -1.10104 D62 0.98876 0.00000 0.00007 0.00051 0.00059 0.98935 D63 2.36971 0.00000 -0.00008 0.00036 0.00028 2.36999 D64 -0.78748 0.00000 -0.00006 0.00033 0.00027 -0.78722 D65 -1.76452 0.00000 -0.00009 0.00031 0.00021 -1.76431 D66 1.36147 0.00000 -0.00008 0.00028 0.00020 1.36167 D67 0.30969 0.00000 -0.00008 0.00029 0.00021 0.30989 D68 -2.84751 0.00000 -0.00006 0.00026 0.00019 -2.84731 D69 -0.01464 0.00000 -0.00002 -0.00011 -0.00013 -0.01477 D70 3.13766 0.00000 -0.00002 -0.00016 -0.00018 3.13748 D71 3.10446 0.00000 -0.00002 0.00001 -0.00001 3.10445 D72 -0.02643 0.00000 -0.00002 -0.00004 -0.00006 -0.02649 D73 2.83197 0.00000 -0.00001 0.00019 0.00018 2.83214 D74 -0.30740 0.00000 -0.00002 0.00010 0.00008 -0.30731 D75 -0.32082 0.00000 -0.00001 0.00024 0.00023 -0.32059 D76 2.82300 0.00000 -0.00001 0.00015 0.00013 2.82314 D77 3.13259 0.00000 0.00001 0.00027 0.00028 3.13287 D78 -0.02755 0.00000 0.00003 -0.00022 -0.00019 -0.02774 D79 -0.01122 0.00000 0.00002 0.00036 0.00037 -0.01084 D80 3.11183 0.00000 0.00004 -0.00013 -0.00010 3.11173 D81 -3.13623 0.00000 -0.00002 -0.00015 -0.00017 -3.13640 D82 -0.00115 0.00000 -0.00001 -0.00020 -0.00021 -0.00137 D83 0.00755 0.00000 -0.00002 -0.00023 -0.00026 0.00729 D84 -3.14056 0.00000 -0.00002 -0.00029 -0.00031 -3.14087 D85 0.00728 0.00000 0.00000 -0.00017 -0.00017 0.00711 D86 3.13920 0.00000 0.00002 -0.00023 -0.00022 3.13898 D87 -3.11601 0.00000 -0.00002 0.00031 0.00029 -3.11572 D88 0.01590 0.00000 0.00000 0.00025 0.00025 0.01615 D89 3.13796 0.00000 0.00001 0.00011 0.00012 3.13808 D90 0.00040 0.00000 -0.00001 -0.00013 -0.00014 0.00026 D91 0.00602 0.00000 0.00000 0.00017 0.00016 0.00619 D92 -3.13153 0.00000 -0.00002 -0.00008 -0.00010 -3.13163 D93 -3.14157 0.00000 -0.00002 0.00001 -0.00001 -3.14157 D94 0.00319 0.00000 -0.00001 -0.00007 -0.00008 0.00311 D95 -0.00401 0.00000 0.00000 0.00025 0.00025 -0.00376 D96 3.14074 0.00000 0.00001 0.00017 0.00018 3.14093 D97 -0.00002 0.00000 0.00002 -0.00007 -0.00005 -0.00007 D98 -3.13508 0.00000 0.00001 -0.00001 0.00000 -3.13508 D99 3.13840 0.00000 0.00000 0.00001 0.00002 3.13842 D100 0.00335 0.00000 0.00000 0.00007 0.00007 0.00341 D101 -3.10967 0.00000 0.00001 -0.00006 -0.00005 -3.10972 D102 0.02719 0.00000 0.00002 0.00005 0.00008 0.02727 D103 0.00178 0.00000 -0.00002 -0.00026 -0.00028 0.00150 D104 3.13863 0.00000 -0.00001 -0.00014 -0.00015 3.13848 D105 -0.02213 0.00000 -0.00002 -0.00008 -0.00010 -0.02222 D106 3.10875 0.00000 -0.00004 -0.00001 -0.00005 3.10870 D107 -3.13281 0.00000 0.00002 0.00012 0.00014 -3.13267 D108 -0.00193 0.00000 0.00000 0.00019 0.00018 -0.00175 D109 3.13915 0.00000 0.00003 -0.00001 0.00002 3.13917 D110 -0.00045 0.00000 0.00002 0.00007 0.00010 -0.00035 D111 0.00232 0.00000 0.00002 -0.00013 -0.00011 0.00222 D112 -3.13728 0.00000 0.00002 -0.00005 -0.00003 -3.13731 D113 -3.14042 0.00000 0.00000 0.00027 0.00027 -3.14015 D114 0.00064 0.00000 -0.00002 0.00019 0.00017 0.00081 D115 -0.00083 0.00000 0.00000 0.00019 0.00019 -0.00064 D116 3.14023 0.00000 -0.00001 0.00010 0.00009 3.14032 D117 0.00071 0.00000 -0.00003 -0.00026 -0.00029 0.00042 D118 3.14117 0.00000 -0.00001 -0.00002 -0.00004 3.14113 D119 -3.14035 0.00000 -0.00001 -0.00017 -0.00019 -3.14053 D120 0.00011 0.00000 0.00000 0.00006 0.00006 0.00018 D121 3.13176 0.00000 0.00001 0.00014 0.00015 3.13190 D122 0.00069 0.00000 0.00003 0.00007 0.00010 0.00080 D123 -0.00873 0.00000 -0.00001 -0.00009 -0.00010 -0.00883 D124 -3.13979 0.00000 0.00001 -0.00016 -0.00014 -3.13993 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.003789 0.000006 NO RMS Displacement 0.000731 0.000004 NO Predicted change in Energy=-3.120892D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992866 7.927672 6.677309 2 9 0 -2.007574 10.812080 2.835475 3 9 0 2.412074 9.469975 0.000163 4 8 0 1.072844 8.393834 4.471321 5 7 0 1.117591 11.169721 5.084454 6 7 0 2.151398 10.906696 5.915651 7 7 0 2.701095 12.549514 4.462254 8 7 0 -0.511220 7.358644 6.486214 9 7 0 3.790114 4.282473 11.978669 10 6 0 3.071796 11.758744 5.504049 11 6 0 1.465463 12.144414 4.226640 12 6 0 -0.104913 10.396607 5.145148 13 6 0 -0.064681 9.169256 4.193485 14 6 0 -1.365419 8.319801 4.372349 15 6 0 -1.374135 7.104737 3.433646 16 6 0 -1.499451 7.859621 5.800456 17 6 0 -2.209291 7.235162 8.040305 18 6 0 -0.890883 7.006993 7.765161 19 6 0 2.997995 4.744501 11.268504 20 6 0 0.109733 6.428773 8.681227 21 6 0 -0.108751 6.397563 10.063974 22 6 0 0.832554 5.842959 10.916202 23 6 0 2.017602 5.316301 10.389600 24 6 0 2.251608 5.349407 9.010585 25 6 0 1.300910 5.902951 8.167306 26 6 0 0.062116 9.652530 2.751404 27 6 0 1.187882 9.325881 1.997328 28 6 0 1.313114 9.799906 0.701675 29 6 0 0.352563 10.600081 0.105756 30 6 0 -0.776024 10.932368 0.846750 31 6 0 -0.899726 10.457666 2.141246 32 1 0 4.042697 11.815806 5.975587 33 1 0 0.796648 12.523395 3.467382 34 1 0 0.904663 7.946852 5.320505 35 1 0 -2.220001 8.957430 4.136103 36 1 0 -2.757881 7.021095 8.945360 37 1 0 -1.012131 6.824369 10.485470 38 1 0 0.657761 5.824447 11.985716 39 1 0 3.170558 4.941344 8.605600 40 1 0 1.475877 5.924922 7.098176 41 1 0 1.961337 8.706122 2.430506 42 1 0 0.484954 10.953411 -0.909558 43 1 0 -1.559473 11.555354 0.432249 44 1 0 -0.945843 11.046003 4.900255 45 1 0 -0.210623 10.062113 6.177505 46 1 0 -0.495365 6.482290 3.614969 47 1 0 -2.271156 6.503883 3.599690 48 1 0 -1.364901 7.427341 2.390136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904110 0.000000 3 F 8.727907 5.419735 0.000000 4 O 4.649052 4.244158 4.789872 0.000000 5 N 5.472104 3.866842 5.514966 2.843147 0.000000 6 N 5.993177 5.176243 6.093039 3.092547 1.352342 7 N 7.660880 5.276045 5.429305 4.463290 2.190536 8 N 2.553210 5.243394 7.421066 2.764176 4.375187 9 N 9.348835 12.643059 13.126073 8.980374 10.104789 10 C 7.268685 5.815278 5.997205 4.047834 2.083729 11 C 6.607828 3.971453 5.090364 3.779004 1.344205 12 C 4.096759 3.021146 5.802132 2.419143 1.447724 13 C 4.035490 2.884076 4.879416 1.404434 2.488665 14 C 2.848718 2.997632 5.891380 2.441393 3.846359 15 C 3.717373 3.808339 5.631921 2.954022 5.045589 16 C 1.733145 4.215010 7.178904 2.944263 4.279992 17 C 1.717940 6.318645 9.539145 4.985236 5.940198 18 C 2.539568 6.326728 8.790393 4.077858 5.343076 19 C 8.191585 11.532008 12.233108 7.951448 9.113827 20 C 3.986039 7.607180 9.482118 4.744718 6.035656 21 C 4.704131 8.680131 10.820100 6.054670 7.005214 22 C 6.078494 9.902355 11.610773 6.935502 7.903475 23 C 6.760559 10.172042 11.195938 6.737196 7.950920 24 C 6.292547 9.279731 9.909215 5.591327 7.111720 25 C 4.975550 7.967059 8.981123 4.462826 6.105444 26 C 5.265053 2.373866 3.622838 2.358814 2.976411 27 C 6.429298 3.622460 2.346929 2.646241 3.596532 28 C 7.599667 4.074871 1.344874 4.030509 4.596017 29 C 7.843403 3.614769 2.351568 4.944137 5.069240 30 C 6.923728 2.342267 3.608222 4.795830 4.647607 31 C 5.599819 1.354581 4.065438 3.685063 3.638553 32 H 8.069025 6.890105 6.623259 4.774174 3.125347 33 H 6.766441 3.345380 4.894342 4.258809 2.133157 34 H 4.126987 4.781843 5.735698 0.974264 3.238509 35 H 2.848763 2.275188 6.230957 3.357505 4.114987 36 H 2.453804 7.229469 10.618004 6.047800 6.865637 37 H 4.432006 8.684190 11.343107 6.555938 7.251811 38 H 6.777154 10.756737 12.649940 7.952369 8.741328 39 H 7.115073 9.724861 9.753837 5.780342 7.443509 40 H 4.915059 7.361342 7.989096 3.627441 5.629508 41 H 6.571565 4.511243 2.587122 2.247637 3.718155 42 H 8.877549 4.500883 2.596529 5.987563 6.031186 43 H 7.363115 2.555141 4.506516 5.765276 5.381300 44 H 4.131853 2.333519 6.145761 3.360518 2.075330 45 H 3.542107 3.867900 6.737116 2.709521 2.045900 46 H 4.207680 4.652039 5.517815 2.616604 5.170398 47 H 3.466956 4.383384 6.609609 3.938780 5.954677 48 H 4.613074 3.473875 4.914251 3.347841 5.237129 6 7 8 9 10 6 N 0.000000 7 N 2.261278 0.000000 8 N 4.472555 6.431214 0.000000 9 N 9.128302 11.226149 7.624393 0.000000 10 C 1.320050 1.359439 5.758778 9.916214 0.000000 11 C 2.203455 1.321516 5.649473 11.283088 2.088258 12 C 2.438197 3.602087 3.345559 9.962474 3.475011 13 C 3.300843 4.375831 2.955387 9.967406 4.273232 14 C 4.630530 5.868142 2.474247 10.036714 5.726775 15 C 5.748446 6.878308 3.182335 10.375551 6.761113 16 C 4.756746 6.436650 1.303013 8.885145 6.015589 17 C 6.083579 8.071968 2.305188 7.760280 7.401707 18 C 5.280516 7.384513 1.379677 6.862098 6.587457 19 C 8.206242 10.360088 6.482178 1.159852 9.079317 20 C 5.645228 7.872634 2.463397 5.387479 6.875817 21 C 6.530631 8.781856 3.726396 4.831233 7.723409 22 C 7.237838 9.493301 4.871122 3.508719 8.324789 23 C 7.161469 9.376565 5.079619 2.595330 8.153834 24 C 6.361770 8.528241 4.247671 3.509255 7.351742 25 C 5.552544 7.737230 2.868611 4.832037 6.672277 26 C 3.993807 4.275948 4.420343 11.308312 4.590356 27 C 4.333659 4.330991 5.187202 11.481932 4.665303 28 C 5.395669 4.860944 6.538260 12.796413 5.476568 29 C 6.089721 5.319301 7.208555 13.881462 6.154535 30 C 5.853564 5.270425 6.681704 13.747376 6.097462 31 C 4.874128 4.767475 5.351039 12.526073 5.364163 32 H 2.099306 2.151372 6.392589 9.635969 1.080858 33 H 3.231577 2.148807 6.123603 12.219478 3.147857 34 H 3.266378 5.014804 1.926030 8.129247 4.388698 35 H 5.106424 6.101362 3.316485 10.930807 6.141803 36 H 6.955433 8.970065 3.347959 7.718630 8.262751 37 H 6.896126 9.101893 4.065761 5.634930 8.114251 38 H 8.056420 10.295835 5.827933 3.491328 9.113476 39 H 6.622683 8.675941 4.887804 3.492214 7.490414 40 H 5.164568 7.234256 2.525591 5.645578 6.254732 41 H 4.126123 4.409864 4.937409 10.680848 4.471945 42 H 7.025859 6.026208 8.283245 14.883948 6.962375 43 H 6.652745 5.948254 7.440544 14.657172 6.871184 44 H 3.262413 3.968947 4.037422 10.875595 4.124801 45 H 2.522109 4.196111 2.737591 9.113925 3.755845 46 H 5.645694 6.909880 3.002048 9.651736 6.643359 47 H 6.656382 7.875084 3.487121 10.577380 7.732223 48 H 6.074498 6.860222 4.184655 11.331564 6.938428 11 12 13 14 15 11 C 0.000000 12 C 2.522809 0.000000 13 C 3.345745 1.553599 0.000000 14 C 4.760545 2.549357 1.563804 0.000000 15 C 5.838707 3.921297 2.560130 1.535454 0.000000 16 C 5.443075 2.968243 2.521123 1.506393 2.487437 17 C 7.221400 4.775466 4.810207 3.916945 4.683567 18 C 6.668328 4.355652 4.256155 3.668763 4.359485 19 C 10.329338 8.892122 8.889000 8.909495 9.277458 20 C 7.372239 5.319177 5.261225 4.931378 5.495079 21 C 8.341398 6.339339 6.492061 6.137491 6.786939 22 C 9.211903 7.410777 7.554085 7.334019 7.902544 23 C 9.214666 7.603872 7.587688 7.528157 7.942775 24 C 8.347232 6.780046 6.569695 6.589337 6.879640 25 C 7.383210 5.594884 5.322108 5.229930 5.568454 26 C 3.217949 2.512282 1.526182 2.538008 3.003252 27 C 3.604305 3.567428 2.533092 3.629362 3.682448 28 C 4.236190 4.702266 3.806413 4.779027 4.684967 29 C 4.539294 5.064203 4.350964 5.133708 5.125795 30 C 4.232844 4.383338 3.849053 4.427499 4.658383 31 C 3.576046 3.107875 2.563004 3.124926 3.624569 32 H 3.131922 4.461662 5.201026 6.636275 7.615623 33 H 1.080469 2.854984 3.538271 4.812869 5.837405 34 H 4.373850 2.655427 1.924597 2.488245 3.076088 35 H 4.873162 2.750091 2.166464 1.092106 2.154393 36 H 8.145634 5.733580 5.869262 4.953586 5.683374 37 H 8.579878 6.488680 6.781240 6.303283 7.066673 38 H 10.039803 8.263153 8.510495 8.263377 8.882885 39 H 8.600399 7.243158 6.914388 7.064663 7.216897 40 H 6.850395 5.129248 4.619118 4.608529 4.789917 41 H 3.910735 3.807415 2.725315 3.871344 3.833549 42 H 5.362874 6.108800 5.433816 6.185331 6.093597 43 H 4.888213 5.066542 4.698379 5.102044 5.371288 44 H 2.733983 1.090344 2.190468 2.808364 4.227050 45 H 3.309247 1.090332 2.180557 2.761846 4.198642 46 H 6.023175 4.220874 2.782077 2.169576 1.092042 47 H 6.794923 4.715331 3.510746 2.171386 1.092356 48 H 5.799524 4.241957 2.824342 2.173857 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431202 0.000000 18 C 2.226521 1.366003 0.000000 19 C 7.735020 6.613659 5.702250 0.000000 20 C 3.596615 2.537502 1.474703 4.227627 0.000000 21 C 4.716910 3.034646 2.503533 3.719594 1.400250 22 C 5.972942 4.411557 3.775483 2.453540 2.420901 23 C 6.316517 5.202676 4.266779 1.435478 2.792149 24 C 5.538642 4.939346 3.764827 2.453813 2.420978 25 C 4.156027 3.756651 2.486882 3.720153 1.399823 26 C 3.866488 6.243031 5.748464 10.259100 6.749643 27 C 4.882157 7.240819 6.554877 10.498584 7.364112 28 C 6.137817 8.534679 7.908906 11.834433 8.745623 29 C 6.585566 8.991265 8.551194 12.879948 9.539260 30 C 5.874038 8.214062 7.955261 12.694324 9.079976 31 C 4.527618 6.848240 6.598155 11.451608 7.747409 32 H 6.811569 8.020768 7.118109 8.894365 7.197835 33 H 5.697902 7.610040 7.193703 11.234528 8.049873 34 H 2.453106 4.195298 3.175479 7.072184 3.772391 35 H 2.120011 4.267214 4.329067 9.790168 5.699116 36 H 3.489584 1.079769 2.208789 6.611352 2.940038 37 H 4.822715 2.753321 2.729127 4.584769 2.161104 38 H 6.859514 5.077044 4.648634 2.675326 3.403703 39 H 6.180142 5.875707 4.633416 2.675740 3.403941 40 H 3.778851 4.023034 2.686503 4.593678 2.150876 41 H 4.904099 7.143368 6.283371 9.740601 6.905525 42 H 7.650731 10.059044 9.629013 13.898602 10.611140 43 H 6.517644 8.773188 8.654837 13.586120 9.854629 44 H 3.357063 5.096932 4.952202 9.788635 6.060429 45 H 2.579576 3.931456 3.509581 8.030597 4.424072 46 H 2.771567 4.804993 4.201885 8.590697 5.102546 47 H 2.697578 4.500851 4.416947 9.469429 5.612156 48 H 3.440240 5.716147 5.412234 10.249776 6.538311 21 22 23 24 25 21 C 0.000000 22 C 1.385617 0.000000 23 C 2.407600 1.399648 0.000000 24 C 2.789186 2.426660 1.399120 0.000000 25 C 2.414361 2.789155 2.407571 1.386131 0.000000 26 C 8.006103 9.042695 8.998270 7.904941 6.702682 27 C 8.679118 9.581405 9.337848 8.132014 7.056760 28 C 10.062320 10.964713 10.698360 9.472365 8.421523 29 C 10.818506 11.820590 11.681102 10.510563 9.378218 30 C 10.294024 11.396643 11.419744 10.343317 9.121361 31 C 8.937544 10.064600 10.147896 9.122119 7.867759 32 H 7.956556 8.389851 8.113452 7.364342 6.876255 33 H 9.047684 10.005720 10.067276 9.182054 8.134731 34 H 5.091935 5.978578 5.818433 4.709318 3.526871 35 H 6.793375 8.061499 8.385781 7.534832 6.162569 36 H 2.942444 4.261859 5.272323 5.281456 4.281284 37 H 1.084397 2.133439 3.385667 3.873344 3.401919 38 H 2.146880 1.083862 2.157537 3.408433 3.872991 39 H 3.873152 3.408526 2.156979 1.083973 2.147644 40 H 3.395644 3.872713 3.390776 2.142495 1.083575 41 H 8.239208 9.026566 8.651083 7.392513 6.419097 42 H 11.896497 12.887441 12.719945 11.529752 10.419327 43 H 11.021684 12.176474 12.282919 11.252821 9.998127 44 H 6.998050 8.150213 8.470206 7.718142 6.494036 45 H 5.342653 6.429986 6.725285 6.024825 4.852078 46 H 6.461139 7.448497 7.319164 6.159705 4.928083 47 H 6.817204 7.975035 8.118293 7.146048 5.829570 48 H 7.843860 8.946109 8.938078 7.824788 6.542630 26 27 28 29 30 26 C 0.000000 27 C 1.393800 0.000000 28 C 2.405848 1.385315 0.000000 29 C 2.825184 2.428865 1.384940 0.000000 30 C 2.442983 2.785956 2.380759 1.390393 0.000000 31 C 1.394875 2.379025 2.720602 2.394103 1.384328 32 H 5.560589 5.493291 6.271253 7.039176 7.092637 33 H 3.048611 3.540935 3.915771 3.898317 3.445631 34 H 3.196796 3.609077 4.993418 5.876907 5.634935 35 H 2.758372 4.040270 4.998797 5.055698 4.099426 36 H 7.296707 8.316023 9.604850 10.031082 9.209414 37 H 8.304714 9.118453 10.487289 11.129099 10.480282 38 H 10.014067 10.597593 11.981792 12.807548 12.337875 39 H 8.131992 8.174621 9.461910 10.592910 10.567290 40 H 5.898153 6.137436 7.480456 8.486040 8.320210 41 H 2.146091 1.081655 2.146022 3.402895 3.867505 42 H 3.908161 3.404841 2.147672 1.083158 2.162204 43 H 3.410098 3.868847 3.377269 2.162181 1.083382 44 H 2.752328 3.992316 4.927851 4.987176 4.058652 45 H 3.461260 4.468975 5.689925 6.121497 5.430836 46 H 3.332709 3.679142 4.771211 5.476290 5.248333 47 H 4.009703 4.743014 5.666503 5.989183 5.424534 48 H 2.668025 3.205534 3.956227 4.270170 3.874794 31 32 33 34 35 31 C 0.000000 32 H 6.401115 0.000000 33 H 2.983883 4.162765 0.000000 34 H 4.434828 5.024460 4.938672 0.000000 35 H 2.823701 7.125686 4.718418 3.491075 0.000000 36 H 7.845937 8.834968 8.539217 5.235536 5.212261 37 H 9.101624 8.414557 9.219769 5.622360 6.806126 38 H 10.991182 9.136511 10.837768 6.999329 8.928243 39 H 9.422574 7.411870 9.461724 4.995919 8.072390 40 H 7.124635 6.523135 7.562001 2.752199 5.624011 41 H 3.367085 5.154590 4.123493 3.169408 4.522810 42 H 3.386813 7.797851 4.660430 6.930313 6.062954 43 H 2.135615 7.885476 3.962378 6.556546 4.572094 44 H 2.821418 5.160859 2.696681 3.633967 2.563112 45 H 4.113723 4.605099 3.797008 2.540205 3.070057 46 H 4.258988 7.390055 6.179484 2.648371 3.061416 47 H 4.431735 8.586394 6.757473 3.889626 2.512021 48 H 3.075907 7.833020 5.639372 3.742709 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336296 0.000000 38 H 4.726768 2.457463 0.000000 39 H 6.291835 4.957276 4.303395 0.000000 40 H 4.747462 4.298017 4.956557 2.472184 0.000000 41 H 8.219104 8.790049 10.065059 7.332636 5.455079 42 H 11.094976 12.212162 13.878913 11.571328 9.507441 43 H 9.719503 11.124255 13.085947 11.529179 9.238490 44 H 5.987173 7.001514 8.946505 8.242645 6.076269 45 H 4.837079 5.448299 7.242045 6.599265 4.561607 46 H 5.815700 6.898395 8.475368 6.381215 4.040938 47 H 5.392643 7.007269 8.908739 7.557309 5.158959 48 H 6.713896 8.125420 9.936578 8.085948 5.700256 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950481 2.518425 0.000000 44 H 4.475087 5.984119 4.538618 0.000000 45 H 4.538296 7.176678 6.087457 1.771992 0.000000 46 H 3.519057 6.436092 6.082599 4.762600 4.411666 47 H 4.912316 6.908527 6.004709 4.907013 4.853033 48 H 3.563814 5.171374 4.572928 4.423914 4.755896 46 47 48 46 H 0.000000 47 H 1.775989 0.000000 48 H 1.774664 1.771184 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319139 0.0729780 0.0655451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5019155112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4594580233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000045 -0.000029 0.000131 Rot= 1.000000 0.000002 -0.000005 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 2803 2684. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738088 A.U. after 7 cycles NFock= 7 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 -0.000042271 -0.000015484 -0.000010889 2 9 -0.000012024 0.000010820 0.000008121 3 9 0.000003411 -0.000007842 -0.000009010 4 8 0.000019282 -0.000023104 -0.000020378 5 7 -0.000039991 -0.000040590 -0.000015810 6 7 0.000002009 0.000032216 -0.000007631 7 7 0.000001745 0.000012291 0.000005882 8 7 -0.000077670 -0.000025035 0.000017420 9 7 0.000004771 -0.000017706 0.000009147 10 6 0.000054485 -0.000024190 -0.000015101 11 6 -0.000008774 -0.000036266 0.000043153 12 6 0.000025506 0.000010166 0.000011213 13 6 -0.000008901 0.000068999 0.000018690 14 6 0.000032583 0.000033312 -0.000009568 15 6 -0.000023057 -0.000025549 -0.000012523 16 6 0.000073028 0.000000241 0.000023382 17 6 0.000023574 0.000002990 0.000025738 18 6 0.000015884 0.000002252 0.000001248 19 6 -0.000014230 0.000033757 -0.000031989 20 6 -0.000040321 0.000000046 0.000004196 21 6 0.000023228 0.000034889 0.000014194 22 6 -0.000038169 0.000017508 0.000003553 23 6 0.000022932 -0.000050461 0.000017146 24 6 0.000008202 0.000006032 -0.000024937 25 6 0.000019018 -0.000012667 -0.000014374 26 6 0.000063916 -0.000008212 -0.000030401 27 6 -0.000026309 -0.000005476 0.000002509 28 6 -0.000011659 0.000001995 0.000032726 29 6 0.000000246 0.000019057 -0.000005509 30 6 -0.000012755 -0.000019094 0.000001835 31 6 0.000024957 -0.000003360 -0.000025596 32 1 -0.000014843 0.000007552 0.000001701 33 1 0.000004937 0.000009099 -0.000004860 34 1 -0.000018939 0.000003246 0.000005558 35 1 0.000001608 0.000006908 0.000003211 36 1 0.000000455 0.000002093 0.000009525 37 1 -0.000001829 -0.000012759 0.000005728 38 1 -0.000004211 -0.000000852 -0.000001561 39 1 0.000003309 -0.000003756 -0.000006652 40 1 0.000009021 -0.000000236 0.000004632 41 1 -0.000013018 0.000008707 -0.000006207 42 1 0.000000414 0.000005428 -0.000001203 43 1 -0.000001655 0.000006285 0.000001986 44 1 -0.000023502 -0.000006966 -0.000001482 45 1 -0.000000836 0.000009924 -0.000010168 46 1 -0.000004861 0.000010370 0.000001891 47 1 0.000006160 -0.000005962 -0.000007210 48 1 -0.000004858 -0.000010613 -0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077670 RMS 0.000021231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000059369 RMS 0.000012630 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 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 DE= 1.37D-07 DEPred=-3.12D-09 R=-4.38D+01 Trust test=-4.38D+01 RLast= 3.99D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00001 0.00189 0.00224 0.00374 0.00466 Eigenvalues --- 0.00567 0.00670 0.00777 0.01038 0.01128 Eigenvalues --- 0.01356 0.01512 0.01597 0.01707 0.01807 Eigenvalues --- 0.01854 0.01911 0.01982 0.02022 0.02103 Eigenvalues --- 0.02155 0.02190 0.02208 0.02226 0.02302 Eigenvalues --- 0.02393 0.02434 0.02557 0.02658 0.02815 Eigenvalues --- 0.03012 0.03417 0.03497 0.04100 0.04265 Eigenvalues --- 0.04642 0.04775 0.04957 0.05153 0.05408 Eigenvalues --- 0.05448 0.05556 0.05883 0.06485 0.06832 Eigenvalues --- 0.07243 0.07567 0.08003 0.08156 0.09686 Eigenvalues --- 0.11014 0.11871 0.12506 0.13124 0.13416 Eigenvalues --- 0.13650 0.14159 0.14593 0.14944 0.15174 Eigenvalues --- 0.15391 0.15515 0.15644 0.15814 0.16108 Eigenvalues --- 0.16224 0.17189 0.17641 0.18354 0.18516 Eigenvalues --- 0.19123 0.20299 0.20918 0.21139 0.21325 Eigenvalues --- 0.21890 0.22062 0.22528 0.22829 0.23172 Eigenvalues --- 0.23554 0.23880 0.24338 0.24880 0.25071 Eigenvalues --- 0.27061 0.27134 0.27911 0.28919 0.29235 Eigenvalues --- 0.29634 0.30343 0.31478 0.32552 0.33517 Eigenvalues --- 0.33653 0.34050 0.34189 0.34312 0.34684 Eigenvalues --- 0.34874 0.35209 0.35269 0.35480 0.35689 Eigenvalues --- 0.35708 0.35763 0.35827 0.35859 0.36208 Eigenvalues --- 0.36612 0.37257 0.37809 0.38179 0.38490 Eigenvalues --- 0.39206 0.40904 0.41509 0.42372 0.43232 Eigenvalues --- 0.43448 0.44343 0.44745 0.45758 0.47174 Eigenvalues --- 0.47492 0.47570 0.48410 0.49196 0.49498 Eigenvalues --- 0.50152 0.50208 0.51568 0.52630 0.57403 Eigenvalues --- 0.58282 0.62390 1.23521 Eigenvalue 1 is 9.02D-06 Eigenvector: D65 D63 D67 D66 D64 1 0.30632 0.29728 0.29411 0.20155 0.19250 D68 D60 D61 D34 D57 1 0.18933 0.17875 0.17827 0.17544 0.17001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 238 237 236 235 234 RFO step: Lambda=-8.23687284D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00984 0.42306 0.07839 0.34649 0.14222 Iteration 1 RMS(Cart)= 0.00093308 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27517 0.00004 0.00021 -0.00002 0.00019 3.27536 R2 3.24644 0.00003 0.00013 -0.00001 0.00012 3.24656 R3 2.55979 0.00002 0.00006 -0.00002 0.00004 2.55983 R4 2.54144 0.00001 0.00004 0.00000 0.00004 2.54149 R5 2.65400 0.00001 0.00009 -0.00002 0.00007 2.65407 R6 1.84109 0.00001 0.00002 -0.00001 0.00001 1.84110 R7 2.55556 0.00001 0.00003 0.00000 0.00003 2.55559 R8 2.54018 -0.00003 -0.00006 -0.00001 -0.00007 2.54011 R9 2.73580 -0.00003 -0.00010 0.00003 -0.00008 2.73572 R10 2.49453 0.00001 0.00001 0.00000 0.00001 2.49454 R11 2.56897 -0.00001 0.00000 -0.00001 -0.00002 2.56895 R12 2.49730 0.00001 0.00001 0.00000 0.00001 2.49731 R13 2.46234 -0.00004 -0.00011 0.00002 -0.00009 2.46225 R14 2.60721 -0.00002 -0.00006 0.00002 -0.00004 2.60717 R15 2.19180 0.00002 0.00002 0.00000 0.00002 2.19182 R16 2.04253 -0.00001 -0.00004 0.00001 -0.00003 2.04250 R17 2.04179 0.00000 0.00002 -0.00001 0.00001 2.04180 R18 2.93588 -0.00001 -0.00009 0.00003 -0.00006 2.93582 R19 2.06045 0.00002 0.00004 -0.00001 0.00003 2.06049 R20 2.06043 -0.00001 -0.00004 0.00002 -0.00001 2.06041 R21 2.95516 0.00002 0.00006 -0.00002 0.00004 2.95520 R22 2.88407 0.00003 0.00007 -0.00005 0.00001 2.88408 R23 2.90159 0.00004 0.00012 -0.00004 0.00008 2.90167 R24 2.84667 0.00006 0.00016 0.00000 0.00017 2.84684 R25 2.06378 0.00000 0.00001 0.00000 0.00001 2.06379 R26 2.06366 -0.00001 -0.00002 0.00001 -0.00001 2.06365 R27 2.06425 0.00000 -0.00002 0.00000 -0.00001 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 -0.00001 -0.00002 -0.00002 -0.00004 2.58134 R30 2.04047 0.00001 0.00002 -0.00001 0.00001 2.04048 R31 2.78678 -0.00002 -0.00005 0.00000 -0.00004 2.78674 R32 2.71266 -0.00003 -0.00008 0.00003 -0.00005 2.71261 R33 2.64609 0.00001 0.00000 -0.00002 -0.00001 2.64607 R34 2.64528 0.00003 0.00008 -0.00001 0.00007 2.64535 R35 2.61844 -0.00002 -0.00003 0.00002 -0.00001 2.61842 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64495 0.00004 0.00008 -0.00002 0.00006 2.64501 R38 2.04820 0.00000 0.00000 0.00001 0.00001 2.04821 R39 2.64395 0.00002 0.00005 0.00000 0.00006 2.64401 R40 2.61941 -0.00001 -0.00002 0.00001 -0.00001 2.61939 R41 2.04841 0.00001 0.00002 0.00000 0.00002 2.04843 R42 2.04766 0.00000 -0.00001 0.00001 0.00000 2.04766 R43 2.63390 -0.00004 -0.00009 0.00001 -0.00008 2.63382 R44 2.63593 0.00001 0.00001 -0.00004 -0.00002 2.63591 R45 2.61787 -0.00001 -0.00002 0.00000 -0.00002 2.61785 R46 2.04403 -0.00002 -0.00004 0.00000 -0.00004 2.04400 R47 2.61716 0.00001 0.00001 0.00002 0.00003 2.61719 R48 2.62746 -0.00001 0.00000 -0.00001 0.00000 2.62746 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61600 -0.00001 -0.00003 0.00001 -0.00002 2.61598 R51 2.04729 0.00000 0.00001 0.00001 0.00001 2.04731 A1 1.56335 0.00000 -0.00002 0.00000 -0.00001 1.56333 A2 1.86076 -0.00003 -0.00014 -0.00001 -0.00015 1.86061 A3 1.91286 -0.00002 -0.00006 0.00003 -0.00003 1.91283 A4 2.11285 0.00003 0.00014 0.00000 0.00013 2.11299 A5 2.25559 0.00000 -0.00006 -0.00002 -0.00009 2.25550 A6 1.78833 0.00002 0.00005 -0.00003 0.00001 1.78834 A7 1.78573 0.00000 -0.00001 0.00000 -0.00002 1.78572 A8 1.95752 0.00004 0.00014 -0.00001 0.00013 1.95765 A9 2.00897 -0.00002 -0.00003 0.00002 -0.00001 2.00896 A10 2.12276 0.00001 0.00001 -0.00001 0.00000 2.12276 A11 2.15144 0.00001 0.00002 -0.00002 0.00001 2.15145 A12 1.92887 0.00002 0.00006 -0.00002 0.00004 1.92892 A13 2.14430 0.00000 0.00007 0.00002 0.00009 2.14439 A14 2.20998 -0.00002 -0.00013 0.00000 -0.00013 2.20985 A15 1.95447 -0.00001 0.00002 0.00002 0.00004 1.95451 A16 1.90054 0.00002 0.00010 -0.00002 0.00008 1.90062 A17 1.86021 0.00000 0.00008 -0.00005 0.00003 1.86024 A18 1.93147 -0.00001 -0.00013 -0.00008 -0.00021 1.93127 A19 1.91786 0.00001 0.00002 0.00010 0.00011 1.91797 A20 1.89716 0.00000 -0.00007 0.00002 -0.00005 1.89711 A21 1.91344 0.00002 0.00010 0.00004 0.00013 1.91357 A22 1.92961 -0.00001 -0.00015 -0.00004 -0.00019 1.92941 A23 1.86969 -0.00001 -0.00005 -0.00002 -0.00008 1.86962 A24 1.91509 -0.00002 -0.00009 0.00001 -0.00008 1.91501 A25 1.90794 0.00001 0.00016 0.00002 0.00018 1.90811 A26 1.92750 0.00002 0.00004 0.00000 0.00005 1.92755 A27 1.94405 0.00001 0.00008 -0.00004 0.00004 1.94410 A28 1.92664 0.00001 -0.00001 0.00000 -0.00001 1.92663 A29 1.88492 -0.00001 -0.00003 0.00000 -0.00002 1.88490 A30 1.91488 -0.00001 -0.00005 0.00005 0.00000 1.91488 A31 1.90216 0.00000 0.00006 0.00000 0.00006 1.90222 A32 1.89000 0.00000 -0.00006 -0.00001 -0.00007 1.88993 A33 1.92301 -0.00002 -0.00015 -0.00002 -0.00017 1.92284 A34 1.92518 0.00002 0.00012 0.00002 0.00015 1.92533 A35 1.92867 0.00002 0.00010 0.00002 0.00012 1.92880 A36 1.89869 0.00000 -0.00003 0.00000 -0.00003 1.89866 A37 1.89670 0.00000 -0.00003 -0.00002 -0.00004 1.89666 A38 1.89085 -0.00001 -0.00003 -0.00001 -0.00004 1.89081 A39 1.98487 -0.00003 -0.00010 0.00000 -0.00010 1.98478 A40 2.14637 0.00000 0.00003 -0.00001 0.00002 2.14639 A41 2.15185 0.00003 0.00006 0.00001 0.00008 2.15193 A42 1.92596 -0.00001 -0.00001 0.00001 -0.00001 1.92596 A43 2.10970 0.00001 0.00003 0.00003 0.00006 2.10976 A44 2.24731 0.00000 -0.00001 -0.00004 -0.00005 2.24726 A45 1.99296 0.00000 -0.00001 0.00000 -0.00002 1.99295 A46 2.08180 -0.00001 -0.00005 -0.00002 -0.00007 2.08173 A47 2.20837 0.00002 0.00006 0.00002 0.00008 2.20846 A48 2.11331 0.00001 0.00005 0.00000 0.00005 2.11336 A49 2.09049 -0.00002 -0.00006 -0.00001 -0.00007 2.09042 A50 2.07939 0.00001 0.00001 0.00001 0.00002 2.07941 A51 2.10631 0.00000 -0.00001 0.00000 -0.00001 2.10631 A52 2.10023 0.00001 0.00006 -0.00002 0.00003 2.10027 A53 2.07649 -0.00001 -0.00004 0.00002 -0.00002 2.07647 A54 2.08792 0.00000 0.00001 -0.00001 0.00001 2.08793 A55 2.09924 -0.00001 -0.00003 0.00001 -0.00002 2.09922 A56 2.09598 0.00000 0.00002 0.00000 0.00002 2.09600 A57 2.09183 0.00000 0.00002 0.00006 0.00007 2.09191 A58 2.09286 -0.00001 -0.00001 -0.00006 -0.00007 2.09279 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08790 -0.00001 -0.00002 0.00001 -0.00001 2.08788 A61 2.09570 0.00001 0.00003 0.00000 0.00003 2.09572 A62 2.09959 0.00000 -0.00001 -0.00001 -0.00001 2.09957 A63 2.10632 0.00000 0.00001 -0.00001 0.00000 2.10632 A64 2.08521 0.00001 0.00005 0.00000 0.00005 2.08526 A65 2.09164 -0.00001 -0.00006 0.00002 -0.00005 2.09159 A66 2.09914 0.00002 0.00011 0.00002 0.00013 2.09927 A67 2.13982 -0.00001 -0.00007 -0.00003 -0.00010 2.13973 A68 2.04380 -0.00001 -0.00004 0.00001 -0.00003 2.04377 A69 2.09304 0.00000 -0.00001 0.00000 -0.00001 2.09303 A70 2.08883 0.00000 0.00002 0.00001 0.00003 2.08886 A71 2.10131 0.00000 -0.00001 -0.00001 -0.00002 2.10129 A72 2.06893 0.00000 -0.00003 0.00000 -0.00002 2.06890 A73 2.07607 -0.00001 -0.00003 -0.00001 -0.00004 2.07603 A74 2.13819 0.00001 0.00006 0.00000 0.00006 2.13825 A75 2.06206 -0.00001 -0.00005 -0.00002 -0.00007 2.06199 A76 2.10253 0.00001 0.00002 0.00003 0.00005 2.10259 A77 2.11860 0.00001 0.00003 -0.00001 0.00002 2.11861 A78 2.08167 -0.00001 -0.00003 0.00001 -0.00002 2.08165 A79 2.11824 0.00000 0.00003 0.00000 0.00003 2.11827 A80 2.08327 0.00000 0.00000 -0.00001 -0.00001 2.08326 A81 2.08379 0.00000 -0.00003 0.00001 -0.00002 2.08377 A82 2.05173 -0.00001 -0.00004 -0.00001 -0.00004 2.05169 A83 2.14761 0.00001 0.00007 0.00000 0.00006 2.14767 A84 3.14157 -0.00001 -0.00007 0.00007 0.00000 3.14156 A85 3.14162 0.00002 0.00025 0.00013 0.00038 3.14200 D1 -0.00012 0.00002 0.00039 -0.00001 0.00038 0.00026 D2 3.12721 0.00002 0.00041 0.00013 0.00054 3.12775 D3 0.00833 -0.00001 -0.00027 0.00002 -0.00025 0.00808 D4 -3.11293 -0.00001 -0.00017 0.00000 -0.00018 -3.11311 D5 1.26467 -0.00001 -0.00017 0.00002 -0.00015 1.26452 D6 -0.84890 0.00001 -0.00003 0.00001 -0.00001 -0.84891 D7 -2.95001 0.00000 0.00004 0.00005 0.00009 -2.94992 D8 0.00524 -0.00001 -0.00017 0.00001 -0.00016 0.00508 D9 3.08660 0.00000 0.00007 0.00004 0.00011 3.08671 D10 -0.00617 0.00000 0.00010 0.00001 0.00011 -0.00607 D11 -3.14025 0.00000 0.00012 0.00000 0.00012 -3.14013 D12 -3.08114 0.00000 -0.00018 -0.00002 -0.00020 -3.08134 D13 0.06797 0.00000 -0.00015 -0.00003 -0.00018 0.06779 D14 -1.58330 0.00000 0.00066 -0.00002 0.00064 -1.58266 D15 2.55817 0.00000 0.00074 0.00008 0.00082 2.55899 D16 0.51448 0.00000 0.00074 0.00008 0.00082 0.51530 D17 1.48501 0.00000 0.00095 0.00002 0.00097 1.48598 D18 -0.65670 0.00001 0.00103 0.00011 0.00114 -0.65556 D19 -2.70039 0.00000 0.00103 0.00012 0.00115 -2.69925 D20 -0.00281 0.00001 0.00020 -0.00003 0.00016 -0.00264 D21 3.13228 -0.00001 -0.00028 0.00001 -0.00027 3.13201 D22 -0.00072 -0.00001 -0.00014 0.00004 -0.00011 -0.00082 D23 -3.13568 0.00001 0.00034 -0.00001 0.00034 -3.13535 D24 0.00410 0.00001 0.00002 -0.00003 0.00000 0.00409 D25 3.13782 0.00000 0.00000 -0.00002 -0.00002 3.13780 D26 -0.00814 -0.00002 -0.00040 0.00001 -0.00039 -0.00854 D27 -3.13543 -0.00002 -0.00042 -0.00014 -0.00056 -3.13598 D28 0.01498 0.00001 0.00018 0.00001 0.00019 0.01517 D29 -3.13643 0.00001 0.00014 -0.00009 0.00006 -3.13637 D30 0.95206 0.00000 0.00063 -0.00013 0.00049 0.95255 D31 3.07437 -0.00001 0.00044 -0.00016 0.00029 3.07466 D32 -1.09260 0.00000 0.00054 -0.00014 0.00041 -1.09220 D33 3.07610 0.00001 0.00067 -0.00019 0.00048 3.07658 D34 -1.08477 0.00000 0.00049 -0.00022 0.00028 -1.08449 D35 1.03144 0.00001 0.00059 -0.00020 0.00039 1.03184 D36 -1.11177 0.00001 0.00051 -0.00015 0.00036 -1.11141 D37 1.01055 -0.00001 0.00033 -0.00017 0.00015 1.01070 D38 3.12676 0.00000 0.00043 -0.00015 0.00027 3.12703 D39 -1.04255 0.00001 0.00019 0.00009 0.00028 -1.04227 D40 1.08926 0.00001 0.00018 0.00012 0.00030 1.08956 D41 -3.13072 0.00000 0.00009 0.00011 0.00020 -3.13052 D42 3.12804 0.00001 0.00023 0.00006 0.00029 3.12834 D43 -1.02334 0.00001 0.00022 0.00010 0.00031 -1.02302 D44 1.03987 0.00000 0.00013 0.00008 0.00021 1.04009 D45 1.02364 0.00000 0.00006 0.00003 0.00010 1.02374 D46 -3.12774 0.00000 0.00005 0.00007 0.00012 -3.12762 D47 -1.06452 -0.00001 -0.00004 0.00005 0.00001 -1.06451 D48 -0.02907 -0.00001 0.00029 -0.00004 0.00025 -0.02882 D49 -3.13856 -0.00001 0.00006 -0.00005 0.00002 -3.13855 D50 2.04300 0.00001 0.00046 0.00000 0.00046 2.04346 D51 -1.06650 0.00001 0.00024 -0.00001 0.00023 -1.06627 D52 -2.13152 0.00001 0.00048 0.00003 0.00051 -2.13101 D53 1.04217 0.00000 0.00026 0.00002 0.00027 1.04244 D54 1.00772 0.00000 -0.00066 -0.00020 -0.00087 1.00685 D55 3.10423 0.00000 -0.00071 -0.00020 -0.00091 3.10332 D56 -1.08856 0.00000 -0.00060 -0.00018 -0.00078 -1.08935 D57 -1.13086 -0.00001 -0.00067 -0.00021 -0.00088 -1.13174 D58 0.96565 -0.00001 -0.00072 -0.00020 -0.00093 0.96472 D59 3.05604 0.00000 -0.00061 -0.00019 -0.00080 3.05524 D60 3.08563 0.00000 -0.00061 -0.00022 -0.00083 3.08480 D61 -1.10104 0.00000 -0.00066 -0.00022 -0.00088 -1.10192 D62 0.98935 0.00000 -0.00055 -0.00020 -0.00075 0.98860 D63 2.36999 -0.00001 -0.00033 -0.00040 -0.00072 2.36927 D64 -0.78722 -0.00001 -0.00031 -0.00024 -0.00055 -0.78777 D65 -1.76431 0.00001 -0.00027 -0.00041 -0.00068 -1.76499 D66 1.36167 0.00000 -0.00025 -0.00025 -0.00050 1.36117 D67 0.30989 0.00000 -0.00026 -0.00039 -0.00065 0.30924 D68 -2.84731 0.00000 -0.00024 -0.00024 -0.00047 -2.84779 D69 -0.01477 0.00001 0.00011 -0.00002 0.00010 -0.01467 D70 3.13748 0.00001 0.00016 0.00008 0.00024 3.13772 D71 3.10445 0.00000 0.00001 0.00001 0.00001 3.10446 D72 -0.02649 0.00000 0.00005 0.00011 0.00016 -0.02633 D73 2.83214 0.00000 -0.00019 -0.00002 -0.00021 2.83194 D74 -0.30731 0.00000 -0.00010 -0.00005 -0.00015 -0.30746 D75 -0.32059 0.00000 -0.00024 -0.00012 -0.00036 -0.32095 D76 2.82314 0.00000 -0.00014 -0.00016 -0.00030 2.82283 D77 3.13287 -0.00001 -0.00027 0.00000 -0.00027 3.13260 D78 -0.02774 0.00001 0.00021 -0.00003 0.00018 -0.02757 D79 -0.01084 -0.00001 -0.00036 0.00004 -0.00032 -0.01117 D80 3.11173 0.00000 0.00011 0.00001 0.00012 3.11185 D81 -3.13640 0.00000 0.00016 0.00005 0.00020 -3.13619 D82 -0.00137 0.00000 0.00021 -0.00003 0.00018 -0.00119 D83 0.00729 0.00001 0.00025 0.00001 0.00026 0.00755 D84 -3.14087 0.00001 0.00030 -0.00006 0.00023 -3.14063 D85 0.00711 0.00000 0.00017 -0.00007 0.00010 0.00721 D86 3.13898 0.00001 0.00022 0.00003 0.00025 3.13923 D87 -3.11572 -0.00001 -0.00030 -0.00004 -0.00034 -3.11606 D88 0.01615 -0.00001 -0.00025 0.00006 -0.00019 0.01596 D89 3.13808 0.00000 -0.00011 0.00011 0.00000 3.13807 D90 0.00026 0.00000 0.00014 0.00006 0.00019 0.00045 D91 0.00619 -0.00001 -0.00016 0.00001 -0.00015 0.00603 D92 -3.13163 0.00000 0.00009 -0.00004 0.00004 -3.13159 D93 -3.14157 0.00000 0.00000 -0.00006 -0.00006 3.14155 D94 0.00311 0.00000 0.00007 -0.00003 0.00005 0.00316 D95 -0.00376 -0.00001 -0.00025 -0.00001 -0.00026 -0.00402 D96 3.14093 0.00000 -0.00017 0.00002 -0.00015 3.14078 D97 -0.00007 0.00000 0.00005 -0.00002 0.00003 -0.00004 D98 -3.13508 0.00000 0.00000 0.00005 0.00005 -3.13502 D99 3.13842 0.00000 -0.00002 -0.00006 -0.00008 3.13834 D100 0.00341 0.00000 -0.00007 0.00002 -0.00005 0.00336 D101 -3.10972 0.00000 0.00005 0.00006 0.00011 -3.10961 D102 0.02727 0.00000 -0.00007 0.00003 -0.00004 0.02723 D103 0.00150 0.00001 0.00026 0.00006 0.00033 0.00182 D104 3.13848 0.00000 0.00014 0.00004 0.00018 3.13866 D105 -0.02222 0.00000 0.00010 -0.00002 0.00008 -0.02214 D106 3.10870 0.00000 0.00004 0.00000 0.00004 3.10874 D107 -3.13267 0.00000 -0.00012 -0.00003 -0.00015 -3.13283 D108 -0.00175 0.00000 -0.00018 -0.00001 -0.00019 -0.00194 D109 3.13917 0.00000 0.00000 -0.00007 -0.00007 3.13909 D110 -0.00035 0.00000 -0.00008 -0.00008 -0.00017 -0.00052 D111 0.00222 0.00000 0.00012 -0.00005 0.00007 0.00229 D112 -3.13731 0.00000 0.00004 -0.00006 -0.00002 -3.13733 D113 -3.14015 -0.00001 -0.00027 0.00003 -0.00024 -3.14039 D114 0.00081 0.00000 -0.00018 0.00002 -0.00016 0.00065 D115 -0.00064 0.00000 -0.00019 0.00005 -0.00014 -0.00078 D116 3.14032 0.00000 -0.00010 0.00003 -0.00006 3.14026 D117 0.00042 0.00001 0.00027 0.00000 0.00028 0.00070 D118 3.14113 0.00000 0.00003 -0.00001 0.00002 3.14115 D119 -3.14053 0.00000 0.00018 0.00002 0.00020 -3.14033 D120 0.00018 0.00000 -0.00006 0.00000 -0.00006 0.00012 D121 3.13190 -0.00001 -0.00015 -0.00001 -0.00015 3.13175 D122 0.00080 0.00000 -0.00009 -0.00002 -0.00011 0.00068 D123 -0.00883 0.00000 0.00009 0.00001 0.00010 -0.00873 D124 -3.13993 0.00000 0.00014 0.00000 0.00014 -3.13979 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.003865 0.000006 NO RMS Displacement 0.000933 0.000004 NO Predicted change in Energy=-1.374199D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992702 7.928234 6.677359 2 9 0 -2.007056 10.812178 2.835586 3 9 0 2.412151 9.469642 -0.000099 4 8 0 1.073045 8.393558 4.471198 5 7 0 1.117191 11.169831 5.084528 6 7 0 2.151616 10.906710 5.914952 7 7 0 2.699581 12.551060 4.462650 8 7 0 -0.511339 7.358110 6.486199 9 7 0 3.789557 4.280842 11.978203 10 6 0 3.071347 11.759554 5.503494 11 6 0 1.464027 12.145475 4.227431 12 6 0 -0.104963 10.396243 5.145260 13 6 0 -0.064452 9.169100 4.193394 14 6 0 -1.365096 8.319433 4.372126 15 6 0 -1.373513 7.104227 3.433536 16 6 0 -1.499299 7.859375 5.800350 17 6 0 -2.209109 7.236219 8.040678 18 6 0 -0.890877 7.007315 7.765395 19 6 0 2.997656 4.743551 11.268221 20 6 0 0.109693 6.428996 8.681412 21 6 0 -0.108206 6.398759 10.064265 22 6 0 0.832961 5.843748 10.916369 23 6 0 2.017363 5.315786 10.389534 24 6 0 2.250944 5.348230 9.010401 25 6 0 1.300344 5.902124 8.167253 26 6 0 0.062496 9.652406 2.751330 27 6 0 1.188041 9.325523 1.997108 28 6 0 1.313307 9.799762 0.701549 29 6 0 0.352915 10.600242 0.105742 30 6 0 -0.775653 10.932455 0.846792 31 6 0 -0.899280 10.457660 2.141252 32 1 0 4.042381 11.816924 5.974689 33 1 0 0.794621 12.524872 3.468895 34 1 0 0.904658 7.946533 5.320322 35 1 0 -2.219740 8.956944 4.135753 36 1 0 -2.757567 7.022871 8.945988 37 1 0 -1.011178 6.826266 10.485919 38 1 0 0.658506 5.825792 11.985951 39 1 0 3.169434 4.939299 8.605221 40 1 0 1.474985 5.923524 7.098059 41 1 0 1.961388 8.705535 2.430106 42 1 0 0.485364 10.953781 -0.909494 43 1 0 -1.559041 11.555644 0.432462 44 1 0 -0.946240 11.045253 4.900453 45 1 0 -0.210501 10.061655 6.177597 46 1 0 -0.494180 6.482503 3.614579 47 1 0 -2.269967 6.502670 3.600048 48 1 0 -1.364977 7.426594 2.389946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903860 0.000000 3 F 8.727933 5.419677 0.000000 4 O 4.649082 4.244051 4.789955 0.000000 5 N 5.471405 3.866080 5.515523 2.843556 0.000000 6 N 5.993045 5.175518 6.092690 3.092519 1.352358 7 N 7.660126 5.274796 5.430827 4.464361 2.190544 8 N 2.553183 5.243541 7.421416 2.764534 4.375615 9 N 9.348874 12.643042 13.126334 8.980479 10.105566 10 C 7.268401 5.814244 5.997314 4.048305 2.083755 11 C 6.606792 3.970306 5.092252 3.780103 1.344170 12 C 4.096027 3.020853 5.802514 2.419258 1.447682 13 C 4.035403 2.883931 4.879475 1.404471 2.488639 14 C 2.848901 2.997806 5.891259 2.441279 3.846301 15 C 3.717950 3.808913 5.631722 2.953771 5.045643 16 C 1.733245 4.215054 7.178970 2.944307 4.279898 17 C 1.718005 6.318329 9.539303 4.985293 5.939393 18 C 2.539603 6.326599 8.790674 4.078038 5.342839 19 C 8.191618 11.531899 12.233307 7.951490 9.114345 20 C 3.986075 7.607009 9.482377 4.744833 6.035573 21 C 4.704332 8.679729 10.820072 6.054500 7.004463 22 C 6.078650 9.902022 11.610780 6.935372 7.903057 23 C 6.760612 10.171942 11.196198 6.737292 7.951304 24 C 6.292482 9.279743 9.909649 5.591585 7.112588 25 C 4.975454 7.967069 8.981588 4.463151 6.106183 26 C 5.265045 2.373861 3.622795 2.358782 2.976369 27 C 6.429290 3.622407 2.346924 2.646300 3.597033 28 C 7.599647 4.074789 1.344897 4.030558 4.596309 29 C 7.843401 3.614752 2.351576 4.944214 5.069207 30 C 6.923594 2.342247 3.608204 4.795832 4.647323 31 C 5.599704 1.354604 4.065358 3.685001 3.638161 32 H 8.068955 6.889061 6.623102 4.774608 3.125356 33 H 6.765141 3.344219 4.897422 4.260269 2.133180 34 H 4.126899 4.781622 5.735789 0.974267 3.238891 35 H 2.848768 2.275425 6.230774 3.357433 4.114869 36 H 2.453905 7.229047 10.618152 6.047819 6.864539 37 H 4.432369 8.683712 11.342979 6.555703 7.250622 38 H 6.777368 10.756321 12.649834 7.952155 8.740639 39 H 7.114935 9.724990 9.754436 5.780734 7.444898 40 H 4.914883 7.361537 7.989812 3.628088 5.630814 41 H 6.571633 4.511198 2.587072 2.247786 3.719056 42 H 8.877568 4.500871 2.596569 5.987651 6.031101 43 H 7.362896 2.555086 4.506537 5.765246 5.380779 44 H 4.130521 2.333095 6.146279 3.360544 2.075367 45 H 3.541452 3.867807 6.737411 2.709582 2.045879 46 H 4.208726 4.652064 5.516852 2.615744 5.169942 47 H 3.467625 4.384676 6.609555 3.938284 5.954738 48 H 4.613355 3.474627 4.914576 3.348221 5.237723 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 4.473277 6.432066 0.000000 9 N 9.129512 11.228005 7.624264 0.000000 10 C 1.320055 1.359430 5.759692 9.918106 0.000000 11 C 2.203417 1.321522 5.650041 11.284282 2.088241 12 C 2.438268 3.602034 3.345671 9.962657 3.475038 13 C 3.300607 4.376074 2.955731 9.967533 4.273178 14 C 4.630505 5.868258 2.474338 10.036587 5.726819 15 C 5.748289 6.878746 3.182224 10.374976 6.761181 16 C 4.756948 6.436764 1.302965 8.885031 6.015839 17 C 6.083349 8.071248 2.305143 7.760306 7.401424 18 C 5.280737 7.384621 1.379656 6.862060 6.587806 19 C 8.207180 10.361556 6.482029 1.159863 9.080848 20 C 5.645588 7.873063 2.463310 5.387467 6.876438 21 C 6.530331 8.781376 3.726316 4.831282 7.723232 22 C 7.237859 9.493302 4.871021 3.508793 8.325043 23 C 7.162286 9.377769 5.079513 2.595313 8.155146 24 C 6.363047 8.530186 4.247520 3.509202 7.353674 25 C 5.553683 7.738881 2.868455 4.831986 6.673945 26 C 3.993270 4.276100 4.420670 11.308398 4.589953 27 C 4.333373 4.332174 5.187537 11.482114 4.665414 28 C 5.395152 4.861818 6.538591 12.796611 5.476328 29 C 6.089020 5.319321 7.208924 13.881667 6.153829 30 C 5.852846 5.269873 6.681969 13.747488 6.096587 31 C 4.873441 4.766866 5.351287 12.526128 5.363346 32 H 2.099298 2.151355 6.393671 9.638395 1.080843 33 H 3.231575 2.148745 6.124139 12.220557 3.147823 34 H 3.266671 5.015877 1.926281 8.129411 4.389445 35 H 5.106455 6.101167 3.316549 10.930765 6.141737 36 H 6.954960 8.968927 3.347908 7.718671 8.262153 37 H 6.895435 9.100701 4.065766 5.634994 8.113500 38 H 8.056186 10.295400 5.827848 3.491477 9.113373 39 H 6.624462 8.678742 4.887637 3.492153 7.493077 40 H 5.166209 7.236660 2.525450 5.645481 6.257017 41 H 4.126198 4.411828 4.937795 10.681118 4.472668 42 H 7.025074 6.026108 8.283631 14.884171 6.961537 43 H 6.651901 5.947195 7.440746 14.657230 6.870039 44 H 3.262685 3.968769 4.037171 10.875642 4.124911 45 H 2.522439 4.196040 2.737680 9.114017 3.756036 46 H 5.644958 6.909899 3.002197 9.651318 6.642909 47 H 6.656180 7.875500 3.486318 10.575813 7.732242 48 H 6.074808 6.861259 4.184815 11.331357 6.938998 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346075 1.553567 0.000000 14 C 4.760617 2.549277 1.563827 0.000000 15 C 5.839185 3.921300 2.560220 1.535496 0.000000 16 C 5.442979 2.967998 2.521204 1.506482 2.487545 17 C 7.220358 4.774582 4.810111 3.917139 4.684164 18 C 6.668093 4.355182 4.256229 3.668898 4.359740 19 C 10.330209 8.892122 8.889047 8.909358 9.276971 20 C 7.372265 5.318787 5.261254 4.931399 5.495092 21 C 8.340582 6.338494 6.491828 6.137525 6.787139 22 C 9.211509 7.410170 7.553920 7.334002 7.902539 23 C 9.215332 7.603797 7.587762 7.528089 7.942447 24 C 8.348568 6.780269 6.569905 6.589187 6.879072 25 C 7.384336 5.595036 5.322344 5.229813 5.568001 26 C 3.218472 2.512417 1.526188 2.538073 3.003455 27 C 3.605917 3.567795 2.533156 3.629247 3.682260 28 C 4.237562 4.702536 3.806434 4.778949 4.684940 29 C 4.539894 5.064387 4.351008 5.133779 5.126099 30 C 4.232765 4.383397 3.849022 4.427562 4.658756 31 C 3.575763 3.107857 2.562931 3.125028 3.624970 32 H 3.131895 4.461697 5.200967 6.636374 7.615699 33 H 1.080474 2.854910 3.538942 4.813099 5.838274 34 H 4.374748 2.655384 1.924528 2.487953 3.075630 35 H 4.872912 2.750085 2.166472 1.092112 2.154477 36 H 8.144183 5.732494 5.869099 4.953813 5.684132 37 H 8.578420 6.487573 6.780931 6.303433 7.067153 38 H 10.039018 8.262382 8.510247 8.263385 8.882978 39 H 8.602467 7.243704 6.914727 7.064444 7.216066 40 H 6.852249 5.129804 4.619601 4.608379 4.789231 41 H 3.912919 3.807934 2.725455 3.871178 3.833096 42 H 5.363386 6.108959 5.433862 6.185427 6.093964 43 H 4.887600 5.066460 4.698298 5.102120 5.371776 44 H 2.733648 1.090363 2.190304 2.807964 4.226830 45 H 3.309003 1.090324 2.180606 2.761910 4.198671 46 H 6.023239 4.220407 2.781635 2.169490 1.092036 47 H 6.795408 4.715383 3.510869 2.171526 1.092349 48 H 5.800643 4.242429 2.824910 2.173982 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431300 0.000000 18 C 2.226564 1.365984 0.000000 19 C 7.734893 6.613685 5.702201 0.000000 20 C 3.596576 2.537517 1.474679 4.227604 0.000000 21 C 4.716939 3.034805 2.503541 3.719623 1.400242 22 C 5.972925 4.411663 3.775466 2.453596 2.420881 23 C 6.316436 5.202716 4.266759 1.435450 2.792154 24 C 5.538465 4.939326 3.764790 2.453766 2.421001 25 C 4.155846 3.756606 2.486843 3.720103 1.399858 26 C 3.866611 6.243023 5.748589 10.259115 6.749701 27 C 4.882216 7.240894 6.555084 10.498700 7.364280 28 C 6.137884 8.534751 7.909116 11.834562 8.745797 29 C 6.585713 8.991320 8.551400 12.880079 9.539422 30 C 5.874114 8.213948 7.955317 12.694352 9.079991 31 C 4.527704 6.848106 6.598177 11.451581 7.747377 32 H 6.811960 8.020741 7.118708 8.896378 7.198760 33 H 5.697772 7.608774 7.193348 11.235293 8.049793 34 H 2.452963 4.195286 3.175604 7.072287 3.772508 35 H 2.120042 4.267253 4.329115 9.790097 5.699105 36 H 3.489702 1.079774 2.208749 6.611403 2.940046 37 H 4.822875 2.753598 2.729194 4.584806 2.161115 38 H 6.859536 5.077174 4.648620 2.675444 3.403679 39 H 6.179904 5.875651 4.633371 2.675705 3.403971 40 H 3.778615 4.022965 2.686493 4.593595 2.150937 41 H 4.904170 7.143560 6.283684 9.740814 6.905811 42 H 7.650898 10.059126 9.629244 13.898752 10.611328 43 H 6.517683 8.772968 8.654805 13.586088 9.854561 44 H 3.356412 5.095546 4.951354 9.788474 6.059742 45 H 2.579408 3.930469 3.508990 8.030501 4.423553 46 H 2.771937 4.806186 4.202627 8.590408 5.102972 47 H 2.697389 4.501220 4.416635 9.468010 5.611458 48 H 3.440377 5.716604 5.412580 10.249637 6.538532 21 22 23 24 25 21 C 0.000000 22 C 1.385609 0.000000 23 C 2.407628 1.399681 0.000000 24 C 2.789235 2.426711 1.399150 0.000000 25 C 2.414398 2.789175 2.407580 1.386123 0.000000 26 C 8.005896 9.042530 8.998329 7.905137 6.702917 27 C 8.679011 9.581338 9.338018 8.132336 7.057120 28 C 10.062206 10.964640 10.698542 9.472715 8.421905 29 C 10.818377 11.820505 11.681278 10.510904 9.378587 30 C 10.293770 11.396445 11.419800 10.343518 9.121575 31 C 8.937260 10.064369 10.147898 9.122247 7.867905 32 H 7.956665 8.390436 8.115193 7.366736 6.878296 33 H 9.046727 10.005187 10.067833 9.183319 8.135792 34 H 5.091807 5.978511 5.818579 4.709602 3.527207 35 H 6.793390 8.061497 8.385753 7.534721 6.162459 36 H 2.942648 4.261998 5.272374 5.281454 4.281255 37 H 1.084395 2.133420 3.385691 3.873394 3.401968 38 H 2.146861 1.083865 2.157579 3.408493 3.873014 39 H 3.873210 3.408598 2.157031 1.083983 2.147638 40 H 3.395691 3.872731 3.390770 2.142458 1.083573 41 H 8.239225 9.026618 8.651360 7.392944 6.419575 42 H 11.896384 12.887370 12.720143 11.530125 10.419729 43 H 11.021344 12.176196 12.282906 11.252956 9.998268 44 H 6.996940 8.149384 8.469932 7.718143 6.493912 45 H 5.341672 6.429270 6.725107 6.024937 4.852121 46 H 6.461768 7.448856 7.319091 6.159316 4.927879 47 H 6.816899 7.974389 8.117081 7.144458 5.828133 48 H 7.844176 8.946297 8.938073 7.824635 6.542570 26 27 28 29 30 26 C 0.000000 27 C 1.393756 0.000000 28 C 2.405794 1.385305 0.000000 29 C 2.825221 2.428912 1.384957 0.000000 30 C 2.443007 2.785956 2.380722 1.390391 0.000000 31 C 1.394863 2.378954 2.720499 2.394081 1.384319 32 H 5.560096 5.493221 6.270789 7.038253 7.091619 33 H 3.049913 3.543553 3.918349 3.900013 3.446299 34 H 3.196710 3.609109 4.993447 5.876941 5.634859 35 H 2.758422 4.040126 4.998651 5.055687 4.099426 36 H 7.296643 8.316067 9.604890 10.031084 9.209224 37 H 8.304438 9.118264 10.487078 11.128868 10.479934 38 H 10.013811 10.597429 11.981608 12.807346 12.337571 39 H 8.132311 8.175086 9.462417 10.593404 10.567632 40 H 5.898622 6.138048 7.481090 8.486651 8.320643 41 H 2.146053 1.081637 2.145985 3.402906 3.867486 42 H 3.908200 3.404896 2.147721 1.083160 2.162212 43 H 3.410110 3.868852 3.377263 2.162201 1.083389 44 H 2.752508 3.992748 4.928244 4.987494 4.058816 45 H 3.461403 4.469261 5.690139 6.121678 5.430945 46 H 3.332171 3.678157 4.770425 5.475881 5.248041 47 H 4.010179 4.742967 5.666742 5.989974 5.425531 48 H 2.668804 3.205957 3.956743 4.270923 3.875524 31 32 33 34 35 31 C 0.000000 32 H 6.400222 0.000000 33 H 2.984175 4.162708 0.000000 34 H 4.434685 5.025280 4.939745 0.000000 35 H 2.823791 7.125681 4.718176 3.490844 0.000000 36 H 7.845728 8.834640 8.537483 5.235504 5.212318 37 H 9.101264 8.414055 9.218115 5.622172 6.806248 38 H 10.990860 9.136714 10.836810 6.999196 8.928271 39 H 9.422825 7.415084 9.463747 4.996322 8.072225 40 H 7.124989 6.525769 7.563830 2.752852 5.623868 41 H 3.367017 5.155128 4.126471 3.169560 4.522640 42 H 3.386802 7.796753 4.662001 6.930364 6.062958 43 H 2.135607 7.884191 3.962203 6.556422 4.572103 44 H 2.821464 5.160988 2.696151 3.633755 2.562733 45 H 4.113796 4.605339 3.796680 2.540126 3.070269 46 H 4.258717 7.389624 6.180004 2.647581 3.061378 47 H 4.432699 8.586382 6.758389 3.888743 2.512561 48 H 3.076700 7.833575 5.640960 3.742817 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.336646 0.000000 38 H 4.726936 2.457415 0.000000 39 H 6.291800 4.957337 4.303483 0.000000 40 H 4.747410 4.298086 4.956579 2.472123 0.000000 41 H 8.219284 8.789990 10.065018 7.333209 5.455819 42 H 11.095007 12.211938 13.878715 11.571863 9.508089 43 H 9.719189 11.123811 13.085558 11.529462 9.238847 44 H 5.985551 7.000106 8.945516 8.242982 6.076505 45 H 4.835881 5.447060 7.241180 6.599686 4.562044 46 H 5.817117 6.899331 8.475838 6.380443 4.040384 47 H 5.393277 7.007458 8.908281 7.555327 5.157146 48 H 6.714461 8.125905 9.936818 8.085615 5.700082 41 42 43 44 45 41 H 0.000000 42 H 4.287912 0.000000 43 H 4.950467 2.518467 0.000000 44 H 4.475622 5.984425 4.538609 0.000000 45 H 4.538706 7.176836 6.087457 1.771969 0.000000 46 H 3.517763 6.435764 6.082479 4.761986 4.411333 47 H 4.911797 6.909429 6.005961 4.906971 4.852991 48 H 3.563988 5.172148 4.573670 4.424102 4.756328 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774633 1.771155 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319146 0.0729703 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 3126.4729679119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4305122853 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000301 0.000199 -0.000316 Rot= 1.000000 -0.000008 0.000002 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2210 1157. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 7 cycles NFock= 7 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 -0.000005108 0.000002391 0.000003204 2 9 -0.000005672 0.000005254 0.000004103 3 9 -0.000004627 -0.000001799 0.000001215 4 8 0.000005230 0.000000914 0.000008687 5 7 -0.000022272 -0.000013008 -0.000005450 6 7 -0.000002037 0.000007879 -0.000010633 7 7 0.000000087 0.000004351 -0.000000972 8 7 -0.000007238 0.000008294 -0.000006094 9 7 -0.000004759 0.000003948 -0.000005186 10 6 0.000022938 -0.000005787 0.000006672 11 6 0.000008924 -0.000004810 0.000003835 12 6 0.000011416 0.000004220 0.000000399 13 6 0.000005946 -0.000004102 0.000015871 14 6 -0.000009841 0.000006405 0.000002055 15 6 -0.000001026 -0.000011809 -0.000003955 16 6 0.000011549 -0.000000694 0.000005413 17 6 -0.000001752 0.000003662 0.000005583 18 6 0.000010004 -0.000006467 -0.000013214 19 6 -0.000005535 -0.000006155 -0.000001015 20 6 -0.000005316 0.000003727 -0.000003825 21 6 0.000006795 0.000003021 0.000006286 22 6 -0.000009654 -0.000004649 0.000002415 23 6 0.000015572 -0.000005154 -0.000005755 24 6 -0.000003149 -0.000000559 -0.000004596 25 6 0.000003990 -0.000007813 -0.000000495 26 6 0.000005693 0.000000951 -0.000005605 27 6 0.000001879 0.000003037 0.000001727 28 6 -0.000002508 0.000000909 -0.000007668 29 6 0.000000365 -0.000001556 0.000007985 30 6 -0.000004855 0.000004115 0.000003047 31 6 -0.000000934 0.000009770 -0.000018573 32 1 -0.000000840 -0.000002475 -0.000001820 33 1 -0.000000916 -0.000001281 -0.000000774 34 1 0.000002552 -0.000004147 0.000005488 35 1 -0.000000095 0.000001043 0.000002729 36 1 -0.000004492 0.000000419 0.000002730 37 1 0.000000183 -0.000000531 0.000003648 38 1 0.000001174 0.000001007 -0.000002527 39 1 -0.000001487 -0.000001008 -0.000000583 40 1 0.000000296 0.000001044 0.000003050 41 1 -0.000002368 0.000001624 0.000000217 42 1 0.000001497 -0.000000258 0.000000026 43 1 0.000001293 0.000000675 0.000001751 44 1 -0.000001437 0.000003624 0.000006484 45 1 -0.000001607 -0.000005234 -0.000009417 46 1 -0.000004745 0.000000299 -0.000000154 47 1 -0.000001644 0.000003412 0.000001245 48 1 -0.000001474 0.000003299 0.000002449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022938 RMS 0.000006016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018620 RMS 0.000004210 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 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 DE= -1.24D-07 DEPred=-1.37D-07 R= 9.05D-01 Trust test= 9.05D-01 RLast= 4.50D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00047 0.00175 0.00313 0.00378 0.00409 Eigenvalues --- 0.00565 0.00668 0.00804 0.00917 0.01095 Eigenvalues --- 0.01430 0.01499 0.01597 0.01613 0.01794 Eigenvalues --- 0.01865 0.01912 0.01979 0.02027 0.02076 Eigenvalues --- 0.02136 0.02187 0.02219 0.02253 0.02285 Eigenvalues --- 0.02393 0.02417 0.02530 0.02665 0.02744 Eigenvalues --- 0.03015 0.03178 0.03528 0.04168 0.04447 Eigenvalues --- 0.04629 0.04784 0.04977 0.05161 0.05406 Eigenvalues --- 0.05512 0.05532 0.06110 0.06159 0.06680 Eigenvalues --- 0.07401 0.07535 0.07999 0.08448 0.10541 Eigenvalues --- 0.11332 0.12103 0.12565 0.13085 0.13584 Eigenvalues --- 0.14042 0.14300 0.14541 0.14896 0.15144 Eigenvalues --- 0.15417 0.15571 0.15671 0.15805 0.16083 Eigenvalues --- 0.16282 0.16719 0.17570 0.18104 0.18385 Eigenvalues --- 0.19925 0.20347 0.20914 0.21136 0.21552 Eigenvalues --- 0.22047 0.22439 0.22593 0.22870 0.23330 Eigenvalues --- 0.23715 0.24027 0.24424 0.24872 0.25240 Eigenvalues --- 0.27128 0.27560 0.28854 0.29065 0.29152 Eigenvalues --- 0.29690 0.31029 0.31873 0.32551 0.33598 Eigenvalues --- 0.33666 0.34087 0.34196 0.34396 0.34598 Eigenvalues --- 0.34964 0.35215 0.35351 0.35585 0.35675 Eigenvalues --- 0.35754 0.35763 0.35826 0.36018 0.36209 Eigenvalues --- 0.36341 0.37131 0.37740 0.37893 0.38670 Eigenvalues --- 0.39725 0.40989 0.41595 0.42280 0.42753 Eigenvalues --- 0.43732 0.44659 0.44941 0.45788 0.46465 Eigenvalues --- 0.47589 0.47781 0.48923 0.49113 0.49553 Eigenvalues --- 0.50252 0.50770 0.51639 0.52692 0.57444 Eigenvalues --- 0.58578 0.62991 1.22988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 239 238 237 236 235 RFO step: Lambda=-8.36423748D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03120 0.00982 0.40171 0.06560 0.49166 Iteration 1 RMS(Cart)= 0.00032110 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 3.27536 0.00000 0.00002 0.00001 0.00003 3.27538 R2 3.24656 0.00000 0.00001 0.00000 0.00001 3.24657 R3 2.55983 0.00001 0.00002 0.00000 0.00002 2.55985 R4 2.54149 0.00000 0.00000 -0.00001 -0.00001 2.54148 R5 2.65407 0.00001 0.00002 -0.00001 0.00001 2.65408 R6 1.84110 0.00001 0.00002 -0.00001 0.00001 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54011 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73572 -0.00001 -0.00003 0.00000 -0.00003 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56895 0.00000 0.00001 0.00000 0.00002 2.56897 R12 2.49731 0.00001 0.00000 -0.00001 0.00000 2.49731 R13 2.46225 -0.00001 -0.00002 0.00000 -0.00002 2.46223 R14 2.60717 0.00000 -0.00002 0.00000 -0.00002 2.60715 R15 2.19182 -0.00001 -0.00001 0.00000 0.00000 2.19182 R16 2.04250 0.00000 -0.00001 0.00000 -0.00001 2.04249 R17 2.04180 0.00000 0.00001 -0.00001 0.00000 2.04180 R18 2.93582 -0.00001 -0.00003 0.00000 -0.00003 2.93579 R19 2.06049 0.00000 0.00001 0.00000 0.00001 2.06049 R20 2.06041 -0.00001 -0.00002 0.00000 -0.00002 2.06039 R21 2.95520 0.00001 0.00002 0.00000 0.00002 2.95522 R22 2.88408 0.00002 0.00005 0.00000 0.00005 2.88413 R23 2.90167 0.00001 0.00004 0.00000 0.00004 2.90171 R24 2.84684 -0.00001 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06365 0.00000 0.00000 0.00000 -0.00001 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58134 0.00001 0.00002 0.00000 0.00002 2.58135 R30 2.04048 0.00000 0.00001 0.00000 0.00001 2.04049 R31 2.78674 0.00000 0.00000 0.00000 -0.00001 2.78673 R32 2.71261 -0.00001 -0.00003 0.00000 -0.00003 2.71258 R33 2.64607 0.00001 0.00001 0.00000 0.00001 2.64609 R34 2.64535 0.00001 0.00001 0.00000 0.00001 2.64536 R35 2.61842 -0.00001 -0.00001 0.00000 -0.00002 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64501 0.00000 0.00002 0.00000 0.00002 2.64503 R38 2.04821 0.00000 -0.00001 0.00000 -0.00001 2.04820 R39 2.64401 0.00000 0.00000 -0.00001 -0.00001 2.64400 R40 2.61939 0.00000 -0.00001 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04766 0.00000 -0.00001 0.00000 -0.00001 2.04765 R43 2.63382 0.00000 -0.00001 -0.00001 -0.00001 2.63380 R44 2.63591 0.00002 0.00003 0.00000 0.00004 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00001 2.61785 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61719 -0.00001 -0.00002 0.00000 -0.00001 2.61718 R48 2.62746 0.00000 0.00001 0.00000 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61598 0.00000 -0.00001 0.00000 -0.00002 2.61597 R51 2.04731 0.00000 -0.00001 0.00000 -0.00001 2.04730 A1 1.56333 0.00000 0.00000 0.00000 -0.00001 1.56332 A2 1.86061 0.00001 0.00001 0.00000 0.00001 1.86062 A3 1.91283 -0.00001 -0.00003 0.00000 -0.00003 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25550 0.00001 0.00002 0.00000 0.00002 2.25552 A6 1.78834 0.00001 0.00003 0.00000 0.00004 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95765 0.00000 0.00001 0.00000 0.00001 1.95766 A9 2.00896 -0.00001 -0.00002 0.00000 -0.00003 2.00893 A10 2.12276 0.00000 0.00001 0.00000 0.00001 2.12277 A11 2.15145 0.00001 0.00002 0.00000 0.00002 2.15147 A12 1.92892 0.00001 0.00002 0.00000 0.00002 1.92894 A13 2.14439 -0.00001 -0.00002 0.00000 -0.00002 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 -0.00001 -0.00002 0.00000 -0.00002 1.95449 A16 1.90062 0.00000 0.00001 0.00000 0.00001 1.90063 A17 1.86024 0.00001 0.00005 0.00000 0.00005 1.86029 A18 1.93127 0.00001 0.00008 -0.00001 0.00007 1.93134 A19 1.91797 -0.00001 -0.00009 0.00000 -0.00010 1.91787 A20 1.89711 0.00000 -0.00002 0.00001 -0.00002 1.89709 A21 1.91357 -0.00001 -0.00004 0.00000 -0.00004 1.91353 A22 1.92941 0.00000 0.00004 -0.00001 0.00003 1.92945 A23 1.86962 0.00000 0.00003 -0.00001 0.00002 1.86964 A24 1.91501 0.00000 -0.00001 0.00001 0.00000 1.91501 A25 1.90811 0.00000 -0.00002 0.00001 -0.00001 1.90810 A26 1.92755 0.00000 0.00000 0.00000 -0.00001 1.92754 A27 1.94410 0.00001 0.00003 0.00001 0.00004 1.94414 A28 1.92663 -0.00001 0.00000 -0.00001 -0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91488 0.00000 -0.00004 0.00000 -0.00005 1.91483 A31 1.90222 0.00000 0.00000 0.00001 0.00001 1.90223 A32 1.88993 0.00000 0.00001 0.00000 0.00001 1.88994 A33 1.92284 0.00000 0.00002 0.00000 0.00002 1.92286 A34 1.92533 0.00000 -0.00002 0.00000 -0.00002 1.92530 A35 1.92880 0.00000 -0.00002 0.00000 -0.00002 1.92878 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89666 0.00000 0.00001 0.00000 0.00001 1.89668 A38 1.89081 0.00000 0.00001 0.00000 0.00001 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00001 0.00001 0.00000 0.00001 2.14640 A41 2.15193 -0.00001 -0.00002 0.00001 -0.00001 2.15192 A42 1.92596 0.00000 -0.00001 0.00000 0.00000 1.92595 A43 2.10976 0.00000 -0.00003 0.00000 -0.00003 2.10972 A44 2.24726 0.00000 0.00004 0.00000 0.00004 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08173 0.00000 0.00002 0.00001 0.00002 2.08176 A47 2.20846 0.00000 -0.00002 -0.00001 -0.00002 2.20843 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07941 0.00000 -0.00001 0.00000 -0.00001 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10027 0.00000 0.00002 0.00000 0.00002 2.10029 A53 2.07647 0.00000 -0.00002 0.00000 -0.00002 2.07645 A54 2.08793 0.00000 0.00000 0.00000 0.00001 2.08794 A55 2.09922 0.00000 -0.00001 0.00000 -0.00001 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09191 -0.00001 -0.00005 0.00000 -0.00005 2.09186 A58 2.09279 0.00001 0.00005 0.00000 0.00005 2.09284 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 -0.00001 0.00000 -0.00001 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09957 0.00000 0.00001 0.00000 0.00001 2.09958 A63 2.10632 0.00000 0.00001 0.00000 0.00001 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09159 0.00000 -0.00002 0.00000 -0.00002 2.09157 A66 2.09927 -0.00001 -0.00002 0.00000 -0.00002 2.09925 A67 2.13973 0.00001 0.00003 0.00000 0.00003 2.13975 A68 2.04377 0.00000 -0.00001 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08886 0.00000 -0.00001 0.00000 -0.00001 2.08884 A71 2.10129 0.00000 0.00001 0.00000 0.00001 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00001 0.00000 0.00001 2.07604 A74 2.13825 0.00000 0.00000 0.00000 -0.00001 2.13825 A75 2.06199 0.00000 0.00002 0.00000 0.00002 2.06200 A76 2.10259 0.00000 -0.00003 0.00000 -0.00003 2.10256 A77 2.11861 0.00000 0.00001 0.00000 0.00001 2.11862 A78 2.08165 0.00000 -0.00001 0.00000 -0.00002 2.08163 A79 2.11827 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08326 0.00000 0.00001 0.00000 0.00001 2.08328 A81 2.08377 0.00000 -0.00001 0.00000 -0.00001 2.08377 A82 2.05169 0.00000 0.00001 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00001 2.14768 A84 3.14156 0.00000 -0.00007 0.00002 -0.00004 3.14152 A85 3.14200 -0.00001 -0.00012 -0.00001 -0.00013 3.14187 D1 0.00026 0.00000 0.00001 -0.00002 -0.00001 0.00025 D2 3.12775 0.00000 -0.00013 0.00001 -0.00012 3.12763 D3 0.00808 0.00000 -0.00001 0.00001 0.00000 0.00808 D4 -3.11311 0.00000 0.00000 0.00001 0.00001 -3.11310 D5 1.26452 0.00000 -0.00001 -0.00003 -0.00004 1.26448 D6 -0.84891 0.00000 0.00000 -0.00003 -0.00004 -0.84895 D7 -2.94992 0.00000 -0.00004 -0.00003 -0.00006 -2.94998 D8 0.00508 0.00000 -0.00001 0.00001 -0.00001 0.00508 D9 3.08671 0.00000 -0.00003 -0.00001 -0.00004 3.08667 D10 -0.00607 0.00000 -0.00001 -0.00001 -0.00002 -0.00609 D11 -3.14013 0.00000 0.00000 0.00000 -0.00001 -3.14014 D12 -3.08134 0.00000 0.00001 0.00000 0.00002 -3.08132 D13 0.06779 0.00000 0.00002 0.00001 0.00003 0.06782 D14 -1.58266 0.00000 0.00002 0.00002 0.00004 -1.58261 D15 2.55899 0.00000 -0.00007 0.00003 -0.00004 2.55895 D16 0.51530 0.00000 -0.00007 0.00002 -0.00006 0.51524 D17 1.48598 0.00000 0.00000 0.00001 0.00000 1.48599 D18 -0.65556 0.00000 -0.00009 0.00001 -0.00008 -0.65564 D19 -2.69925 0.00000 -0.00010 0.00000 -0.00010 -2.69934 D20 -0.00264 0.00000 0.00003 0.00000 0.00003 -0.00261 D21 3.13201 0.00000 -0.00002 0.00000 -0.00002 3.13199 D22 -0.00082 0.00000 -0.00004 0.00000 -0.00004 -0.00086 D23 -3.13535 0.00000 0.00001 0.00000 0.00001 -3.13534 D24 0.00409 0.00000 0.00003 0.00001 0.00003 0.00413 D25 3.13780 0.00000 0.00002 0.00000 0.00002 3.13782 D26 -0.00854 0.00000 0.00000 0.00002 0.00002 -0.00852 D27 -3.13598 0.00000 0.00014 -0.00001 0.00013 -3.13585 D28 0.01517 0.00000 -0.00001 -0.00001 -0.00002 0.01515 D29 -3.13637 0.00000 0.00009 -0.00001 0.00008 -3.13629 D30 0.95255 0.00000 0.00014 0.00004 0.00018 0.95273 D31 3.07466 0.00000 0.00016 0.00004 0.00020 3.07485 D32 -1.09220 0.00000 0.00014 0.00005 0.00018 -1.09201 D33 3.07658 0.00000 0.00019 0.00005 0.00024 3.07682 D34 -1.08449 0.00000 0.00021 0.00004 0.00025 -1.08424 D35 1.03184 0.00000 0.00019 0.00005 0.00024 1.03208 D36 -1.11141 0.00000 0.00015 0.00005 0.00019 -1.11121 D37 1.01070 0.00000 0.00017 0.00004 0.00021 1.01092 D38 3.12703 0.00000 0.00015 0.00005 0.00020 3.12723 D39 -1.04227 0.00000 -0.00008 0.00004 -0.00004 -1.04231 D40 1.08956 -0.00001 -0.00012 0.00004 -0.00008 1.08948 D41 -3.13052 -0.00001 -0.00010 0.00003 -0.00007 -3.13059 D42 3.12834 0.00000 -0.00006 0.00005 -0.00001 3.12832 D43 -1.02302 0.00000 -0.00009 0.00004 -0.00005 -1.02308 D44 1.04009 0.00000 -0.00008 0.00003 -0.00005 1.04004 D45 1.02374 0.00000 -0.00003 0.00003 0.00000 1.02374 D46 -3.12762 0.00000 -0.00006 0.00002 -0.00004 -3.12766 D47 -1.06451 0.00000 -0.00005 0.00002 -0.00003 -1.06454 D48 -0.02882 0.00000 0.00004 -0.00002 0.00002 -0.02880 D49 -3.13855 0.00000 0.00005 -0.00001 0.00004 -3.13851 D50 2.04346 0.00000 0.00000 -0.00002 -0.00002 2.04344 D51 -1.06627 0.00000 0.00001 -0.00001 0.00000 -1.06627 D52 -2.13101 0.00000 -0.00002 -0.00001 -0.00003 -2.13105 D53 1.04244 0.00000 -0.00001 0.00000 -0.00001 1.04243 D54 1.00685 0.00000 0.00019 0.00005 0.00023 1.00709 D55 3.10332 0.00000 0.00018 0.00005 0.00023 3.10355 D56 -1.08935 0.00000 0.00017 0.00005 0.00022 -1.08913 D57 -1.13174 0.00000 0.00019 0.00006 0.00025 -1.13149 D58 0.96472 0.00000 0.00019 0.00006 0.00025 0.96497 D59 3.05524 0.00000 0.00017 0.00006 0.00023 3.05547 D60 3.08480 0.00000 0.00020 0.00006 0.00026 3.08506 D61 -1.10192 0.00000 0.00020 0.00006 0.00026 -1.10166 D62 0.98860 0.00000 0.00018 0.00006 0.00025 0.98885 D63 2.36927 0.00000 0.00038 -0.00003 0.00035 2.36961 D64 -0.78777 0.00000 0.00023 0.00000 0.00022 -0.78754 D65 -1.76499 0.00000 0.00039 -0.00003 0.00036 -1.76463 D66 1.36117 0.00000 0.00024 0.00000 0.00024 1.36140 D67 0.30924 0.00000 0.00037 -0.00003 0.00034 0.30959 D68 -2.84779 0.00000 0.00022 0.00000 0.00022 -2.84757 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13772 0.00000 -0.00009 -0.00001 -0.00010 3.13762 D71 3.10446 0.00000 0.00000 0.00000 0.00000 3.10446 D72 -0.02633 0.00000 -0.00011 0.00000 -0.00011 -0.02644 D73 2.83194 0.00000 0.00002 -0.00004 -0.00002 2.83192 D74 -0.30746 0.00000 0.00005 -0.00004 0.00001 -0.30745 D75 -0.32095 0.00000 0.00013 -0.00003 0.00010 -0.32085 D76 2.82283 0.00000 0.00017 -0.00003 0.00013 2.82296 D77 3.13260 0.00000 0.00000 0.00000 0.00000 3.13260 D78 -0.02757 0.00000 0.00003 0.00001 0.00003 -0.02753 D79 -0.01117 0.00000 -0.00003 0.00000 -0.00003 -0.01120 D80 3.11185 0.00000 -0.00001 0.00001 0.00000 3.11185 D81 -3.13619 0.00000 -0.00005 -0.00001 -0.00005 -3.13625 D82 -0.00119 0.00000 0.00003 0.00001 0.00004 -0.00115 D83 0.00755 0.00000 -0.00001 -0.00001 -0.00002 0.00753 D84 -3.14063 0.00000 0.00006 0.00001 0.00007 -3.14056 D85 0.00721 0.00000 0.00007 0.00001 0.00008 0.00728 D86 3.13923 0.00000 -0.00003 0.00000 -0.00003 3.13920 D87 -3.11606 0.00000 0.00004 0.00000 0.00004 -3.11602 D88 0.01596 0.00000 -0.00006 -0.00001 -0.00006 0.01590 D89 3.13807 0.00000 -0.00010 -0.00002 -0.00012 3.13795 D90 0.00045 0.00000 -0.00005 -0.00001 -0.00006 0.00039 D91 0.00603 0.00000 -0.00001 -0.00002 -0.00002 0.00601 D92 -3.13159 0.00000 0.00004 0.00000 0.00004 -3.13155 D93 3.14155 0.00000 0.00006 0.00001 0.00007 -3.14157 D94 0.00316 0.00000 0.00003 0.00000 0.00003 0.00318 D95 -0.00402 0.00000 0.00001 0.00000 0.00001 -0.00401 D96 3.14078 0.00000 -0.00002 -0.00001 -0.00003 3.14074 D97 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 D98 -3.13502 0.00000 -0.00005 -0.00001 -0.00006 -3.13509 D99 3.13834 0.00000 0.00005 0.00002 0.00007 3.13842 D100 0.00336 0.00000 -0.00002 0.00000 -0.00002 0.00334 D101 -3.10961 0.00000 -0.00005 0.00000 -0.00005 -3.10966 D102 0.02723 0.00000 -0.00003 0.00001 -0.00002 0.02720 D103 0.00182 0.00000 -0.00006 0.00000 -0.00007 0.00176 D104 3.13866 0.00000 -0.00004 0.00000 -0.00004 3.13862 D105 -0.02214 0.00000 0.00002 -0.00002 0.00000 -0.02215 D106 3.10874 0.00000 0.00001 -0.00001 0.00000 3.10874 D107 -3.13283 0.00000 0.00003 -0.00002 0.00002 -3.13281 D108 -0.00194 0.00000 0.00002 0.00000 0.00002 -0.00193 D109 3.13909 0.00000 0.00006 0.00001 0.00007 3.13916 D110 -0.00052 0.00000 0.00008 0.00000 0.00008 -0.00044 D111 0.00229 0.00000 0.00004 0.00000 0.00005 0.00234 D112 -3.13733 0.00000 0.00006 -0.00001 0.00005 -3.13727 D113 -3.14039 0.00000 -0.00003 0.00000 -0.00003 -3.14042 D114 0.00065 0.00000 -0.00002 -0.00001 -0.00002 0.00063 D115 -0.00078 0.00000 -0.00005 0.00001 -0.00004 -0.00082 D116 3.14026 0.00000 -0.00003 0.00000 -0.00003 3.14023 D117 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00069 D118 3.14115 0.00000 0.00001 -0.00001 0.00000 3.14115 D119 -3.14033 0.00000 -0.00001 0.00000 -0.00002 -3.14035 D120 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D121 3.13175 0.00000 0.00000 0.00002 0.00002 3.13177 D122 0.00068 0.00000 0.00001 0.00001 0.00002 0.00070 D123 -0.00873 0.00000 -0.00001 0.00002 0.00001 -0.00872 D124 -3.13979 0.00000 0.00000 0.00001 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001520 0.000006 NO RMS Displacement 0.000321 0.000004 NO Predicted change in Energy=-1.241245D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992897 7.927870 6.677301 2 9 0 -2.006925 10.812434 2.835686 3 9 0 2.412126 9.469436 -0.000033 4 8 0 1.072974 8.393418 4.471269 5 7 0 1.117302 11.169730 5.084461 6 7 0 2.151888 10.906549 5.914667 7 7 0 2.699633 12.550948 4.462358 8 7 0 -0.511430 7.358164 6.486201 9 7 0 3.789752 4.281646 11.978425 10 6 0 3.071593 11.759362 5.503085 11 6 0 1.464030 12.145401 4.227348 12 6 0 -0.104834 10.396160 5.145380 13 6 0 -0.064465 9.169059 4.193474 14 6 0 -1.365214 8.319528 4.372178 15 6 0 -1.373836 7.104337 3.433535 16 6 0 -1.499416 7.859373 5.800369 17 6 0 -2.209272 7.235755 8.040558 18 6 0 -0.890983 7.007096 7.765308 19 6 0 2.997775 4.744021 11.268313 20 6 0 0.109628 6.428893 8.681347 21 6 0 -0.108400 6.398435 10.064183 22 6 0 0.832805 5.843535 10.916304 23 6 0 2.017429 5.315982 10.389532 24 6 0 2.251147 5.348660 9.010433 25 6 0 1.300475 5.902385 8.167258 26 6 0 0.062518 9.652430 2.751407 27 6 0 1.188038 9.325473 1.997194 28 6 0 1.313341 9.799701 0.701630 29 6 0 0.353048 10.600311 0.105856 30 6 0 -0.775488 10.932651 0.846905 31 6 0 -0.899174 10.457823 2.141338 32 1 0 4.042707 11.816676 5.974110 33 1 0 0.794488 12.524846 3.468954 34 1 0 0.904573 7.946414 5.320407 35 1 0 -2.219788 8.957159 4.135878 36 1 0 -2.757784 7.022185 8.945790 37 1 0 -1.011519 6.825653 10.485820 38 1 0 0.658256 5.825433 11.985866 39 1 0 3.169812 4.940076 8.605305 40 1 0 1.475260 5.924009 7.098097 41 1 0 1.961325 8.705418 2.430197 42 1 0 0.485561 10.953847 -0.909374 43 1 0 -1.558792 11.555948 0.432586 44 1 0 -0.946169 11.045193 4.900820 45 1 0 -0.210192 10.061435 6.177679 46 1 0 -0.494716 6.482347 3.614678 47 1 0 -2.270492 6.503046 3.599910 48 1 0 -1.365065 7.426755 2.389965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904167 0.000000 3 F 8.727972 5.419683 0.000000 4 O 4.649153 4.244119 4.789957 0.000000 5 N 5.471794 3.865934 5.515401 2.843567 0.000000 6 N 5.993576 5.175394 6.092347 3.092455 1.352359 7 N 7.660530 5.274485 5.430591 4.464432 2.190559 8 N 2.553187 5.243543 7.421312 2.764423 4.375577 9 N 9.348860 12.642877 13.126099 8.980253 10.105169 10 C 7.268916 5.814038 5.996914 4.048295 2.083786 11 C 6.607120 3.970019 5.092192 3.780184 1.344172 12 C 4.096357 3.020913 5.802515 2.419221 1.447667 13 C 4.035550 2.883994 4.879471 1.404478 2.488597 14 C 2.848919 2.997862 5.891249 2.441320 3.846282 15 C 3.717739 3.808964 5.631749 2.953896 5.045666 16 C 1.733259 4.215149 7.178937 2.944300 4.279977 17 C 1.718010 6.318565 9.539275 4.985293 5.939761 18 C 2.539611 6.326697 8.790573 4.077954 5.343002 19 C 8.191607 11.531776 12.233076 7.951274 9.114052 20 C 3.986075 7.607035 9.482234 4.744697 6.035605 21 C 4.704303 8.679802 10.820007 6.054444 7.004658 22 C 6.078618 9.902041 11.610678 6.935277 7.903144 23 C 6.760620 10.171873 11.195983 6.737095 7.951124 24 C 6.292521 9.279628 9.909349 5.591301 7.112223 25 C 4.975500 7.967003 8.981328 4.462884 6.105907 26 C 5.265198 2.373880 3.622785 2.358826 2.976224 27 C 6.429379 3.622418 2.346920 2.646321 3.596874 28 C 7.599742 4.074800 1.344892 4.030582 4.596153 29 C 7.843544 3.614754 2.351572 4.944239 5.069007 30 C 6.923809 2.342251 3.608211 4.795887 4.647122 31 C 5.599937 1.354614 4.065353 3.685067 3.637989 32 H 8.069511 6.888850 6.622591 4.774571 3.125381 33 H 6.765350 3.343845 4.897566 4.260385 2.133169 34 H 4.126957 4.781708 5.735799 0.974272 3.238934 35 H 2.848854 2.275490 6.230796 3.357465 4.114784 36 H 2.453892 7.229325 10.618133 6.047836 6.865004 37 H 4.432330 8.683882 11.343018 6.555747 7.251039 38 H 6.777316 10.756354 12.649766 7.952087 8.740801 39 H 7.114991 9.724798 9.754027 5.780359 7.444308 40 H 4.914972 7.361417 7.989445 3.627677 5.630315 41 H 6.571666 4.511203 2.587077 2.247774 3.718914 42 H 8.877716 4.500884 2.596542 5.987668 6.030900 43 H 7.363157 2.555098 4.506538 5.765306 5.380575 44 H 4.130700 2.333271 6.146505 3.360560 2.075367 45 H 3.541915 3.867967 6.737296 2.709360 2.045895 46 H 4.208338 4.652232 5.517116 2.616027 5.170147 47 H 3.467323 4.384556 6.609537 3.938470 5.954744 48 H 4.613264 3.474691 4.914449 3.348179 5.237587 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 4.473360 6.432097 0.000000 9 N 9.129135 11.227688 7.624281 0.000000 10 C 1.320055 1.359440 5.759783 9.917762 0.000000 11 C 2.203395 1.321520 5.649999 11.283919 2.088251 12 C 2.438257 3.602037 3.345525 9.962208 3.475048 13 C 3.300545 4.376038 2.955624 9.967310 4.273126 14 C 4.630547 5.868223 2.474320 10.036592 5.726837 15 C 5.748353 6.878750 3.182285 10.375229 6.761222 16 C 4.757139 6.436860 1.302955 8.885032 6.016013 17 C 6.083902 8.071688 2.305142 7.760274 7.401981 18 C 5.281067 7.384870 1.379647 6.862049 6.588147 19 C 8.206936 10.361372 6.482042 1.159861 9.080655 20 C 5.645773 7.873218 2.463316 5.387459 6.876662 21 C 6.530733 8.781737 3.726322 4.831222 7.723697 22 C 7.238126 9.493569 4.871026 3.508722 8.325390 23 C 7.162188 9.377715 5.079531 2.595296 8.155107 24 C 6.362684 8.529893 4.247550 3.509246 7.353347 25 C 5.553442 7.738689 2.868492 4.832007 6.673743 26 C 3.993056 4.275879 4.420606 11.308203 4.589709 27 C 4.333059 4.331933 5.187454 11.481903 4.665069 28 C 5.394815 4.861507 6.538512 12.796392 5.475920 29 C 6.088669 5.318887 7.208858 13.881440 6.153371 30 C 5.852557 5.269426 6.681941 13.747291 6.096187 31 C 4.873228 4.766521 5.351267 12.525953 5.363053 32 H 2.099300 2.151370 6.393803 9.638074 1.080838 33 H 3.231552 2.148747 6.124034 12.220190 3.147834 34 H 3.266702 5.015997 1.926182 8.129206 4.389523 35 H 5.106443 6.101034 3.316517 10.930716 6.141686 36 H 6.955636 8.969492 3.347920 7.718656 8.262850 37 H 6.896108 9.101305 4.065786 5.634896 8.114242 38 H 8.056558 10.295773 5.827842 3.491361 9.113843 39 H 6.623783 8.678160 4.887668 3.492248 7.492401 40 H 5.165659 7.236196 2.525501 5.645514 6.256491 41 H 4.125872 4.411676 4.937689 10.680897 4.472349 42 H 7.024700 6.025641 8.283565 14.883928 6.961038 43 H 6.651622 5.946703 7.440739 14.657039 6.869629 44 H 3.262678 3.968806 4.036906 10.875065 4.124945 45 H 2.522463 4.196080 2.737444 9.113406 3.756081 46 H 5.645177 6.910163 3.002162 9.651529 6.643156 47 H 6.656304 7.875474 3.486574 10.576422 7.732322 48 H 6.074657 6.861046 4.184799 11.331479 6.938799 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346050 1.553553 0.000000 14 C 4.760557 2.549274 1.563838 0.000000 15 C 5.839173 3.921336 2.560281 1.535517 0.000000 16 C 5.443018 2.968023 2.521205 1.506481 2.487520 17 C 7.220689 4.774817 4.810189 3.917143 4.684003 18 C 6.668240 4.355205 4.256197 3.668883 4.359686 19 C 10.329956 8.891747 8.888848 8.909355 9.277167 20 C 7.372311 5.318672 5.261162 4.931389 5.495127 21 C 8.340791 6.338489 6.491804 6.137517 6.787129 22 C 9.211628 7.410070 7.553850 7.333991 7.902577 23 C 9.215190 7.603509 7.587597 7.528089 7.942593 24 C 8.348242 6.779863 6.569673 6.589198 6.879294 25 C 7.384096 5.594698 5.322140 5.229829 5.568192 26 C 3.218313 2.512418 1.526214 2.538099 3.003529 27 C 3.605794 3.567767 2.533156 3.629266 3.682352 28 C 4.237417 4.702542 3.806447 4.778963 4.684998 29 C 4.539634 5.064399 4.351025 5.133800 5.126150 30 C 4.232445 4.383432 3.849069 4.427610 4.658826 31 C 3.575484 3.107900 2.562990 3.125083 3.625045 32 H 3.131902 4.461699 5.200903 6.636403 7.615746 33 H 1.080475 2.854906 3.538931 4.812985 5.838219 34 H 4.374844 2.655333 1.924545 2.488029 3.075797 35 H 4.872757 2.750063 2.166480 1.092111 2.154500 36 H 8.144615 5.732797 5.869203 4.953814 5.683926 37 H 8.578842 6.487750 6.781009 6.303442 7.067083 38 H 10.039216 8.262330 8.510201 8.263364 8.882981 39 H 8.601913 7.243152 6.914413 7.064456 7.216368 40 H 6.851791 5.129321 4.619301 4.608410 4.789524 41 H 3.912868 3.807865 2.725424 3.871184 3.833203 42 H 5.363125 6.108979 5.433880 6.185450 6.094009 43 H 4.887240 5.066510 4.698354 5.102183 5.371848 44 H 2.733694 1.090367 2.190347 2.807902 4.226840 45 H 3.309037 1.090314 2.180514 2.761911 4.198669 46 H 6.023473 4.220543 2.781824 2.169518 1.092033 47 H 6.795329 4.715388 3.510912 2.171527 1.092348 48 H 5.800463 4.242388 2.824860 2.173985 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431304 0.000000 18 C 2.226555 1.365992 0.000000 19 C 7.734892 6.613659 5.702192 0.000000 20 C 3.596572 2.537506 1.474676 4.227598 0.000000 21 C 4.716924 3.034770 2.503544 3.719588 1.400250 22 C 5.972909 4.411624 3.775460 2.453556 2.420881 23 C 6.316443 5.202712 4.266765 1.435435 2.792163 24 C 5.538493 4.939344 3.764801 2.453786 2.421013 25 C 4.155881 3.756628 2.486853 3.720105 1.399863 26 C 3.866635 6.243114 5.748579 10.258943 6.749637 27 C 4.882213 7.240918 6.555024 10.498500 7.364174 28 C 6.137884 8.534781 7.909060 11.834357 8.745694 29 C 6.585731 8.991397 8.551375 12.879874 9.539341 30 C 5.874174 8.214099 7.955351 12.694187 9.079964 31 C 4.527775 6.848276 6.598229 11.451438 7.747366 32 H 6.812163 8.021365 7.119112 8.896231 7.199059 33 H 5.697730 7.608983 7.193402 11.235022 8.049765 34 H 2.452978 4.195270 3.175513 7.072086 3.772364 35 H 2.120048 4.267302 4.329114 9.790052 5.699087 36 H 3.489705 1.079778 2.208780 6.611399 2.940063 37 H 4.822869 2.753562 2.729219 4.584749 2.161136 38 H 6.859506 5.077123 4.648610 2.675385 3.403674 39 H 6.179939 5.875682 4.633382 2.675752 3.403981 40 H 3.778681 4.023020 2.686513 4.593596 2.150939 41 H 4.904139 7.143525 6.283579 9.740595 6.905666 42 H 7.650919 10.059205 9.629217 13.898533 10.611242 43 H 6.517767 8.773165 8.654873 13.585935 9.854561 44 H 3.356296 5.095607 4.951219 9.787975 6.059482 45 H 2.579445 3.930789 3.508992 8.029975 4.423347 46 H 2.771799 4.805803 4.202394 8.590541 5.102864 47 H 2.697444 4.501107 4.416747 9.468538 5.611727 48 H 3.440359 5.716500 5.412502 10.249707 6.538497 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407635 1.399691 0.000000 24 C 2.789243 2.426714 1.399145 0.000000 25 C 2.414399 2.789164 2.407571 1.386121 0.000000 26 C 8.005897 9.042487 8.998190 7.904931 6.702747 27 C 8.678976 9.581264 9.337840 8.132082 7.056901 28 C 10.062175 10.964567 10.698361 9.472457 8.421688 29 C 10.818363 11.820443 11.681108 10.510666 9.378396 30 C 10.293801 11.396425 11.419680 10.343338 9.121445 31 C 8.937306 10.064365 10.147799 9.122091 7.867794 32 H 7.957243 8.390898 8.115216 7.366423 6.878122 33 H 9.046832 10.005219 10.067656 9.183000 8.135543 34 H 5.091735 5.978404 5.818389 4.709339 3.526946 35 H 6.793367 8.061462 8.385724 7.534707 6.162460 36 H 2.942635 4.261980 5.272398 5.281501 4.281300 37 H 1.084397 2.133402 3.385691 3.873405 3.401981 38 H 2.146848 1.083862 2.157585 3.408492 3.873001 39 H 3.873217 3.408601 2.157026 1.083982 2.147637 40 H 3.395692 3.872716 3.390750 2.142441 1.083569 41 H 8.239155 9.026514 8.651152 7.392653 6.419313 42 H 11.896366 12.887301 12.719961 11.529873 10.419529 43 H 11.021399 12.176196 12.282805 11.252800 9.998166 44 H 6.996752 8.149114 8.469519 7.717658 6.493497 45 H 5.341614 6.429082 6.724680 6.024361 4.851622 46 H 6.461610 7.448767 7.319148 6.159478 4.927986 47 H 6.817068 7.974650 8.117534 7.145039 5.828659 48 H 7.844124 8.946266 8.938104 7.824708 6.542623 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825213 2.428905 1.384950 0.000000 30 C 2.443020 2.785968 2.380733 1.390395 0.000000 31 C 1.394882 2.378960 2.720498 2.394066 1.384310 32 H 5.559827 5.492821 6.270301 7.037722 7.091172 33 H 3.049824 3.543578 3.918381 3.899889 3.446019 34 H 3.196765 3.609141 4.993482 5.876980 5.634930 35 H 2.758456 4.040161 4.998693 5.055740 4.099501 36 H 7.296757 8.316107 9.604938 10.031186 9.209407 37 H 8.304539 9.118329 10.487150 11.128960 10.480068 38 H 10.013792 10.597382 11.981566 12.807312 12.337574 39 H 8.132016 8.174734 9.462057 10.593066 10.567361 40 H 5.898362 6.137725 7.480775 8.486377 8.320442 41 H 2.146037 1.081635 2.145992 3.402901 3.867496 42 H 3.908192 3.404880 2.147698 1.083161 2.162223 43 H 3.410126 3.868862 3.377268 2.162205 1.083386 44 H 2.752674 3.992909 4.928472 4.987741 4.059066 45 H 3.461358 4.469133 5.690060 6.121656 5.430997 46 H 3.332443 3.678489 4.770719 5.476145 5.248295 47 H 4.010176 4.743018 5.666729 5.989904 5.425446 48 H 2.668757 3.205891 3.956666 4.270893 3.875557 31 32 33 34 35 31 C 0.000000 32 H 6.399907 0.000000 33 H 2.983896 4.162719 0.000000 34 H 4.434767 5.025350 4.939842 0.000000 35 H 2.823863 7.125642 4.717948 3.490895 0.000000 36 H 7.845929 8.835423 8.537777 5.235500 5.212372 37 H 9.101410 8.414930 9.218399 5.622189 6.806247 38 H 10.990876 9.137325 10.836903 6.999112 8.928222 39 H 9.422583 7.414362 9.463245 4.995992 8.072207 40 H 7.124807 6.525232 7.563410 2.752451 5.623888 41 H 3.367020 5.154745 4.126567 3.169562 4.522657 42 H 3.386794 7.796159 4.661891 6.930396 6.063022 43 H 2.135604 7.883733 3.961845 6.556500 4.572198 44 H 2.821693 5.161010 2.696201 3.633695 2.562641 45 H 4.113863 4.605373 3.796705 2.539869 3.070318 46 H 4.258959 7.389871 6.180216 2.647831 3.061407 47 H 4.432630 8.586499 6.758204 3.889018 2.512469 48 H 3.076727 7.833358 5.640782 3.742832 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726902 2.457382 0.000000 39 H 6.291860 4.957345 4.303483 0.000000 40 H 4.747485 4.298104 4.956561 2.472106 0.000000 41 H 8.219258 8.790016 10.064944 7.332817 5.455436 42 H 11.095112 12.212030 13.878676 11.571506 9.507805 43 H 9.719425 11.123970 13.085579 11.529215 9.238682 44 H 5.985677 7.000073 8.945275 8.242389 6.076008 45 H 4.836289 5.447246 7.241059 6.598948 4.561383 46 H 5.816670 6.899097 8.475710 6.380731 4.040638 47 H 5.393087 7.007485 8.908478 7.556042 5.157835 48 H 6.714327 8.125835 9.936768 8.085737 5.700193 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950475 2.518484 0.000000 44 H 4.475718 5.984692 4.538864 0.000000 45 H 4.538490 7.176823 6.087560 1.771952 0.000000 46 H 3.518121 6.436016 6.082713 4.762094 4.411326 47 H 4.911919 6.909348 6.005853 4.906862 4.853026 48 H 3.563912 5.172121 4.573740 4.424134 4.756265 46 47 48 46 H 0.000000 47 H 1.775958 0.000000 48 H 1.774637 1.771158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319101 0.0729731 0.0655474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4775009715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4350447203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000245 -0.000147 0.000174 Rot= 1.000000 0.000006 0.000003 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 1837. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1655 1462. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3670 3471. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 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 0.000002224 0.000000295 0.000001014 2 9 0.000001372 0.000002558 0.000001472 3 9 -0.000001517 -0.000000533 -0.000000870 4 8 0.000000941 -0.000000103 -0.000000478 5 7 0.000001191 -0.000002289 0.000001296 6 7 0.000001889 -0.000001938 -0.000000497 7 7 0.000003508 -0.000001618 -0.000001281 8 7 -0.000000663 -0.000000371 -0.000001493 9 7 -0.000002397 -0.000002278 -0.000002987 10 6 0.000001000 -0.000000728 -0.000000598 11 6 0.000002532 0.000000598 0.000001281 12 6 0.000001645 0.000000095 -0.000000665 13 6 -0.000000244 -0.000002007 0.000000271 14 6 -0.000000758 0.000001046 0.000002193 15 6 -0.000001323 0.000001946 0.000000533 16 6 -0.000001031 0.000002538 0.000000751 17 6 -0.000001548 0.000002747 0.000000677 18 6 0.000000059 0.000000516 0.000001882 19 6 0.000002277 -0.000003489 -0.000000330 20 6 0.000000477 -0.000000640 -0.000000311 21 6 0.000000300 -0.000000810 0.000000084 22 6 0.000001383 -0.000000911 -0.000000364 23 6 -0.000000938 -0.000001525 -0.000002029 24 6 -0.000001281 -0.000000872 -0.000001626 25 6 0.000000737 -0.000000578 -0.000000191 26 6 -0.000001215 0.000001685 -0.000000026 27 6 0.000000594 0.000000429 -0.000001406 28 6 -0.000002946 0.000000219 -0.000000149 29 6 0.000000184 0.000000744 0.000001139 30 6 0.000000749 0.000001663 0.000000311 31 6 -0.000002461 0.000000618 0.000000320 32 1 0.000001919 -0.000002482 -0.000001212 33 1 0.000001051 0.000000487 -0.000000750 34 1 -0.000000914 -0.000000715 0.000000632 35 1 -0.000000002 0.000001424 0.000000459 36 1 0.000000362 0.000000909 0.000001559 37 1 0.000000925 -0.000000091 0.000000608 38 1 0.000000771 -0.000001162 -0.000000619 39 1 -0.000001178 -0.000002427 -0.000001609 40 1 -0.000001473 -0.000001394 -0.000000885 41 1 -0.000001300 -0.000000646 -0.000000490 42 1 -0.000000824 0.000000564 0.000000407 43 1 -0.000000098 0.000001542 0.000001305 44 1 0.000000895 0.000001289 0.000000872 45 1 0.000000970 0.000000619 0.000000419 46 1 -0.000001883 0.000000916 -0.000000001 47 1 -0.000002002 0.000002220 0.000001070 48 1 -0.000001959 0.000001942 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003508 RMS 0.000001355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002526 RMS 0.000000506 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 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 DE= -1.24D-08 DEPred=-1.24D-08 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.33D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00191 0.00241 0.00303 0.00386 0.00550 Eigenvalues --- 0.00698 0.00710 0.00875 0.01047 0.01320 Eigenvalues --- 0.01473 0.01573 0.01656 0.01728 0.01870 Eigenvalues --- 0.01929 0.01945 0.01995 0.02028 0.02103 Eigenvalues --- 0.02200 0.02212 0.02219 0.02274 0.02392 Eigenvalues --- 0.02406 0.02509 0.02657 0.02719 0.02912 Eigenvalues --- 0.03019 0.03348 0.03532 0.04222 0.04547 Eigenvalues --- 0.04644 0.05016 0.05136 0.05181 0.05443 Eigenvalues --- 0.05497 0.05611 0.06288 0.06753 0.06996 Eigenvalues --- 0.07353 0.07842 0.08201 0.08510 0.10669 Eigenvalues --- 0.11616 0.12327 0.12699 0.12747 0.13637 Eigenvalues --- 0.14076 0.14524 0.14613 0.14984 0.15227 Eigenvalues --- 0.15424 0.15488 0.15765 0.15873 0.16055 Eigenvalues --- 0.16404 0.17392 0.17920 0.18222 0.18989 Eigenvalues --- 0.20148 0.20798 0.20971 0.21269 0.21623 Eigenvalues --- 0.22143 0.22357 0.22608 0.22916 0.23350 Eigenvalues --- 0.24006 0.24051 0.24837 0.25040 0.25604 Eigenvalues --- 0.27653 0.28017 0.28314 0.29297 0.29490 Eigenvalues --- 0.30009 0.31177 0.31871 0.32949 0.33632 Eigenvalues --- 0.33753 0.34108 0.34247 0.34463 0.34683 Eigenvalues --- 0.34948 0.35223 0.35329 0.35568 0.35689 Eigenvalues --- 0.35767 0.35806 0.35879 0.36197 0.36238 Eigenvalues --- 0.36513 0.37243 0.37821 0.37896 0.38570 Eigenvalues --- 0.40496 0.41086 0.41959 0.42593 0.43426 Eigenvalues --- 0.43769 0.44971 0.45423 0.46200 0.46640 Eigenvalues --- 0.47481 0.48001 0.49142 0.49185 0.49552 Eigenvalues --- 0.50454 0.50918 0.51621 0.53585 0.57766 Eigenvalues --- 0.58872 0.62809 1.24382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 240 239 238 237 236 RFO step: Lambda=-1.45748335D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.65598 0.00950 0.00356 0.28893 0.04203 Iteration 1 RMS(Cart)= 0.00003884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 -0.00001 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 -0.00001 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 -0.00001 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94414 0.00000 0.00000 -0.00001 -0.00001 1.94413 A28 1.92662 0.00000 0.00001 0.00000 0.00001 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90223 0.00000 0.00000 0.00000 -0.00001 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92878 0.00000 0.00000 -0.00001 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10972 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 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 0.00001 0.00001 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09186 0.00000 0.00000 -0.00001 -0.00001 2.09185 A58 2.09284 0.00000 0.00000 0.00001 0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14152 0.00000 0.00000 -0.00001 -0.00002 3.14150 A85 3.14187 0.00000 0.00000 0.00002 0.00001 3.14189 D1 0.00025 0.00000 0.00001 0.00000 0.00001 0.00026 D2 3.12763 0.00000 0.00000 -0.00001 -0.00002 3.12762 D3 0.00808 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11310 0.00000 0.00000 0.00001 0.00001 -3.11310 D5 1.26448 0.00000 0.00001 0.00000 0.00001 1.26449 D6 -0.84895 0.00000 0.00001 0.00000 0.00001 -0.84894 D7 -2.94998 0.00000 0.00000 0.00000 0.00000 -2.94998 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 -0.00001 -0.00001 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06782 0.00000 0.00000 -0.00001 -0.00001 0.06781 D14 -1.58261 0.00000 -0.00001 0.00000 0.00000 -1.58262 D15 2.55895 0.00000 -0.00001 0.00000 0.00000 2.55894 D16 0.51524 0.00000 0.00000 0.00000 0.00000 0.51524 D17 1.48599 0.00000 -0.00001 0.00000 0.00000 1.48598 D18 -0.65564 0.00000 0.00000 0.00000 0.00000 -0.65564 D19 -2.69934 0.00000 0.00000 0.00000 0.00000 -2.69934 D20 -0.00261 0.00000 0.00000 -0.00001 -0.00001 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00086 D23 -3.13534 0.00000 0.00001 0.00000 0.00000 -3.13534 D24 0.00413 0.00000 0.00000 -0.00001 -0.00001 0.00412 D25 3.13782 0.00000 0.00000 0.00001 0.00001 3.13783 D26 -0.00852 0.00000 0.00000 -0.00001 -0.00001 -0.00853 D27 -3.13585 0.00000 0.00001 0.00001 0.00002 -3.13583 D28 0.01515 0.00000 0.00000 0.00001 0.00001 0.01515 D29 -3.13629 0.00000 -0.00001 0.00000 0.00000 -3.13630 D30 0.95273 0.00000 -0.00002 0.00000 -0.00002 0.95271 D31 3.07485 0.00000 -0.00002 0.00000 -0.00002 3.07484 D32 -1.09201 0.00000 -0.00002 0.00000 -0.00002 -1.09204 D33 3.07682 0.00000 -0.00003 0.00001 -0.00002 3.07680 D34 -1.08424 0.00000 -0.00002 0.00001 -0.00002 -1.08426 D35 1.03208 0.00000 -0.00003 0.00000 -0.00002 1.03206 D36 -1.11121 0.00000 -0.00003 0.00000 -0.00003 -1.11124 D37 1.01092 0.00000 -0.00002 0.00000 -0.00002 1.01089 D38 3.12723 0.00000 -0.00002 0.00000 -0.00003 3.12721 D39 -1.04231 0.00000 -0.00002 -0.00001 -0.00002 -1.04233 D40 1.08948 0.00000 -0.00002 -0.00001 -0.00002 1.08946 D41 -3.13059 0.00000 -0.00001 0.00000 -0.00001 -3.13060 D42 3.12832 0.00000 -0.00002 0.00000 -0.00003 3.12829 D43 -1.02308 0.00000 -0.00002 0.00000 -0.00002 -1.02310 D44 1.04004 0.00000 -0.00002 0.00000 -0.00002 1.04002 D45 1.02374 0.00000 -0.00002 0.00000 -0.00002 1.02373 D46 -3.12766 0.00000 -0.00001 0.00000 -0.00001 -3.12767 D47 -1.06454 0.00000 -0.00001 0.00001 0.00000 -1.06454 D48 -0.02880 0.00000 0.00001 0.00000 0.00001 -0.02879 D49 -3.13851 0.00000 0.00000 0.00002 0.00001 -3.13850 D50 2.04344 0.00000 0.00001 0.00000 0.00001 2.04345 D51 -1.06627 0.00000 0.00000 0.00001 0.00001 -1.06626 D52 -2.13105 0.00000 0.00000 0.00000 0.00000 -2.13105 D53 1.04243 0.00000 0.00000 0.00001 0.00001 1.04244 D54 1.00709 0.00000 -0.00002 -0.00002 -0.00004 1.00705 D55 3.10355 0.00000 -0.00002 -0.00001 -0.00003 3.10352 D56 -1.08913 0.00000 -0.00002 -0.00001 -0.00003 -1.08916 D57 -1.13149 0.00000 -0.00003 -0.00001 -0.00004 -1.13154 D58 0.96497 0.00000 -0.00003 -0.00001 -0.00004 0.96493 D59 3.05547 0.00000 -0.00003 -0.00001 -0.00004 3.05544 D60 3.08506 0.00000 -0.00002 -0.00002 -0.00004 3.08502 D61 -1.10166 0.00000 -0.00003 -0.00002 -0.00004 -1.10170 D62 0.98885 0.00000 -0.00003 -0.00002 -0.00004 0.98880 D63 2.36961 0.00000 0.00003 0.00002 0.00004 2.36966 D64 -0.78754 0.00000 0.00001 0.00000 0.00001 -0.78753 D65 -1.76463 0.00000 0.00003 0.00001 0.00004 -1.76459 D66 1.36140 0.00000 0.00002 -0.00001 0.00001 1.36141 D67 0.30959 0.00000 0.00002 0.00001 0.00004 0.30963 D68 -2.84757 0.00000 0.00001 0.00000 0.00001 -2.84756 D69 -0.01466 0.00000 0.00001 0.00000 0.00000 -0.01466 D70 3.13762 0.00000 0.00001 0.00000 0.00001 3.13763 D71 3.10446 0.00000 0.00000 -0.00001 -0.00001 3.10445 D72 -0.02644 0.00000 0.00001 -0.00001 0.00000 -0.02644 D73 2.83192 0.00000 0.00001 0.00002 0.00003 2.83195 D74 -0.30745 0.00000 0.00001 0.00001 0.00002 -0.30743 D75 -0.32085 0.00000 0.00001 0.00001 0.00002 -0.32084 D76 2.82296 0.00000 0.00001 0.00000 0.00001 2.82297 D77 3.13260 0.00000 0.00000 0.00000 -0.00001 3.13259 D78 -0.02753 0.00000 -0.00001 0.00001 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 -0.00001 0.00001 0.00001 3.11186 D81 -3.13625 0.00000 0.00001 0.00001 0.00001 -3.13623 D82 -0.00115 0.00000 0.00000 -0.00001 -0.00001 -0.00116 D83 0.00753 0.00000 0.00001 0.00000 0.00000 0.00753 D84 -3.14056 0.00000 0.00000 -0.00001 -0.00001 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 -0.00001 0.00728 D86 3.13920 0.00000 0.00000 0.00001 0.00000 3.13921 D87 -3.11602 0.00000 0.00000 -0.00001 -0.00001 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13795 0.00000 0.00000 0.00002 0.00002 3.13797 D90 0.00039 0.00000 0.00000 0.00001 0.00001 0.00040 D91 0.00601 0.00000 0.00000 0.00001 0.00001 0.00602 D92 -3.13155 0.00000 0.00000 -0.00001 0.00000 -3.13155 D93 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D94 0.00318 0.00000 0.00000 -0.00001 -0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00000 0.00000 0.00001 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13507 D99 3.13842 0.00000 -0.00001 -0.00001 -0.00001 3.13840 D100 0.00334 0.00000 0.00000 0.00001 0.00001 0.00335 D101 -3.10966 0.00000 0.00000 0.00001 0.00001 -3.10965 D102 0.02720 0.00000 0.00000 0.00001 0.00001 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02215 0.00000 0.00001 0.00000 0.00001 -0.02214 D106 3.10874 0.00000 0.00001 -0.00002 -0.00002 3.10872 D107 -3.13281 0.00000 0.00000 0.00001 0.00001 -3.13280 D108 -0.00193 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13916 0.00000 0.00000 0.00001 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00001 0.00001 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00001 0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00082 0.00000 0.00000 -0.00001 -0.00001 -0.00083 D116 3.14023 0.00000 0.00000 -0.00001 -0.00001 3.14022 D117 0.00069 0.00000 0.00001 0.00000 0.00000 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13177 0.00000 0.00000 -0.00001 -0.00001 3.13176 D122 0.00070 0.00000 0.00000 0.00001 0.00001 0.00071 D123 -0.00872 0.00000 -0.00001 -0.00001 -0.00002 -0.00873 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.491472D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927835 6.677309 2 9 0 -2.006919 10.812453 2.835669 3 9 0 2.412127 9.469386 -0.000026 4 8 0 1.072968 8.393438 4.471295 5 7 0 1.117299 11.169746 5.084447 6 7 0 2.151866 10.906577 5.914680 7 7 0 2.699660 12.550931 4.462336 8 7 0 -0.511432 7.358192 6.486224 9 7 0 3.789735 4.281590 11.978414 10 6 0 3.071586 11.759372 5.503095 11 6 0 1.464055 12.145392 4.227314 12 6 0 -0.104846 10.396192 5.145359 13 6 0 -0.064473 9.169071 4.193481 14 6 0 -1.365223 8.319545 4.372198 15 6 0 -1.373850 7.104357 3.433553 16 6 0 -1.499422 7.859390 5.800390 17 6 0 -2.209284 7.235730 8.040568 18 6 0 -0.890987 7.007103 7.765327 19 6 0 2.997784 4.743991 11.268292 20 6 0 0.109633 6.428903 8.681359 21 6 0 -0.108406 6.398392 10.064192 22 6 0 0.832808 5.843487 10.916301 23 6 0 2.017446 5.315978 10.389518 24 6 0 2.251175 5.348711 9.010423 25 6 0 1.300499 5.902445 8.167261 26 6 0 0.062512 9.652424 2.751405 27 6 0 1.188032 9.325452 1.997198 28 6 0 1.313343 9.799667 0.701631 29 6 0 0.353065 10.600287 0.105851 30 6 0 -0.775472 10.932641 0.846891 31 6 0 -0.899174 10.457818 2.141324 32 1 0 4.042691 11.816689 5.974138 33 1 0 0.794535 12.524820 3.468890 34 1 0 0.904557 7.946446 5.320439 35 1 0 -2.219794 8.957177 4.135895 36 1 0 -2.757799 7.022129 8.945792 37 1 0 -1.011542 6.825565 10.485838 38 1 0 0.658249 5.825340 11.985859 39 1 0 3.169851 4.940157 8.605288 40 1 0 1.475285 5.924101 7.098102 41 1 0 1.961311 8.705392 2.430211 42 1 0 0.485590 10.953816 -0.909379 43 1 0 -1.558769 11.555942 0.432565 44 1 0 -0.946171 11.045229 4.900770 45 1 0 -0.210231 10.061494 6.177665 46 1 0 -0.494710 6.482387 3.614665 47 1 0 -2.270488 6.503048 3.599956 48 1 0 -1.365121 7.426782 2.389985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904222 0.000000 3 F 8.727979 5.419683 0.000000 4 O 4.649156 4.244126 4.789961 0.000000 5 N 5.471839 3.865928 5.515403 2.843555 0.000000 6 N 5.993600 5.175390 6.092372 3.092450 1.352358 7 N 7.660580 5.274489 5.430586 4.464410 2.190562 8 N 2.553183 5.243562 7.421306 2.764416 4.375578 9 N 9.348856 12.642909 13.126083 8.980253 10.105216 10 C 7.268946 5.814038 5.996938 4.048283 2.083786 11 C 6.607178 3.970021 5.092176 3.780163 1.344173 12 C 4.096409 3.020897 5.802510 2.419221 1.447666 13 C 4.035568 2.884000 4.879471 1.404478 2.488595 14 C 2.848919 2.997880 5.891252 2.441322 3.846278 15 C 3.717717 3.808965 5.631736 2.953905 5.045658 16 C 1.733257 4.215175 7.178937 2.944298 4.279983 17 C 1.718009 6.318613 9.539278 4.985296 5.939805 18 C 2.539609 6.326730 8.790569 4.077951 5.343026 19 C 8.191606 11.531800 12.233043 7.951260 9.114082 20 C 3.986074 7.607062 9.482219 4.744686 6.035624 21 C 4.704311 8.679852 10.820009 6.054449 7.004715 22 C 6.078625 9.902084 11.610667 6.935274 7.903195 23 C 6.760619 10.171892 11.195946 6.737074 7.951141 24 C 6.292514 9.279624 9.909291 5.591262 7.112201 25 C 4.975492 7.966998 8.981279 4.462844 6.105879 26 C 5.265219 2.373881 3.622785 2.358832 2.976227 27 C 6.429389 3.622419 2.346919 2.646327 3.596878 28 C 7.599756 4.074800 1.344892 4.030586 4.596153 29 C 7.843571 3.614754 2.351570 4.944244 5.068999 30 C 6.923847 2.342252 3.608209 4.795893 4.647115 31 C 5.599973 1.354614 4.065353 3.685074 3.637991 32 H 8.069530 6.888850 6.622628 4.774561 3.125380 33 H 6.765424 3.343847 4.897516 4.260358 2.133172 34 H 4.126947 4.781712 5.735806 0.974274 3.238921 35 H 2.848866 2.275512 6.230803 3.357466 4.114779 36 H 2.453894 7.229383 10.618138 6.047841 6.865063 37 H 4.432349 8.683959 11.343045 6.555771 7.251131 38 H 6.777327 10.756412 12.649768 7.952094 8.740875 39 H 7.114981 9.724778 9.753948 5.780309 7.444264 40 H 4.914955 7.361390 7.989377 3.627616 5.630253 41 H 6.571662 4.511202 2.587079 2.247775 3.718920 42 H 8.877745 4.500886 2.596536 5.987671 6.030890 43 H 7.363203 2.555098 4.506536 5.765311 5.380566 44 H 4.130784 2.333241 6.146483 3.360560 2.075368 45 H 3.541956 3.867941 6.737301 2.709374 2.045895 46 H 4.208338 4.652213 5.517052 2.616017 5.170123 47 H 3.467277 4.384584 6.609533 3.938465 5.954737 48 H 4.613231 3.474666 4.914467 3.348217 5.237586 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473350 6.432089 0.000000 9 N 9.129181 11.227720 7.624282 0.000000 10 C 1.320055 1.359439 5.759770 9.917798 0.000000 11 C 2.203395 1.321520 5.650000 11.283958 2.088249 12 C 2.438258 3.602038 3.345545 9.962267 3.475048 13 C 3.300547 4.376036 2.955626 9.967325 4.273127 14 C 4.630540 5.868221 2.474321 10.036593 5.726832 15 C 5.748351 6.878738 3.182294 10.375224 6.761218 16 C 4.757133 6.436865 1.302955 8.885033 6.016008 17 C 6.083926 8.071731 2.305143 7.760272 7.402006 18 C 5.281075 7.384885 1.379649 6.862047 6.588151 19 C 8.206961 10.361382 6.482038 1.159860 9.080667 20 C 5.645777 7.873222 2.463315 5.387456 6.876658 21 C 6.530775 8.781786 3.726326 4.831211 7.723734 22 C 7.238164 9.493609 4.871026 3.508707 8.325420 23 C 7.162196 9.377711 5.079525 2.595295 8.155101 24 C 6.362654 8.529842 4.247540 3.509257 7.353298 25 C 5.553403 7.738636 2.868480 4.832014 6.673688 26 C 3.993071 4.275884 4.420609 11.308216 4.589723 27 C 4.333081 4.331932 5.187450 11.481902 4.665089 28 C 5.394835 4.861504 6.538510 12.796387 5.475939 29 C 6.088677 5.318879 7.208862 13.881440 6.153379 30 C 5.852561 5.269426 6.681951 13.747305 6.096194 31 C 4.873237 4.766531 5.351278 12.525973 5.363067 32 H 2.099299 2.151369 6.393783 9.638103 1.080838 33 H 3.231554 2.148748 6.124042 12.220231 3.147835 34 H 3.266692 5.015976 1.926168 8.129210 4.389508 35 H 5.106433 6.101038 3.316519 10.930721 6.141681 36 H 6.955673 8.969553 3.347921 7.718650 8.262890 37 H 6.896181 9.101397 4.065799 5.634878 8.114316 38 H 8.056618 10.295841 5.827846 3.491336 9.113900 39 H 6.623733 8.678077 4.887655 3.492269 7.492326 40 H 5.165590 7.236106 2.525481 5.645527 6.256405 41 H 4.125900 4.411673 4.937676 10.680887 4.472373 42 H 7.024706 6.025629 8.283569 14.883924 6.961044 43 H 6.651621 5.946702 7.440753 14.657057 6.869632 44 H 3.262679 3.968809 4.036942 10.875140 4.124945 45 H 2.522466 4.196084 2.737475 9.113490 3.756083 46 H 5.645166 6.910121 3.002193 9.651542 6.643132 47 H 6.656293 7.875466 3.486558 10.576376 7.732311 48 H 6.074673 6.861048 4.184813 11.331494 6.938815 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346047 1.553553 0.000000 14 C 4.760558 2.549272 1.563836 0.000000 15 C 5.839160 3.921330 2.560274 1.535517 0.000000 16 C 5.443030 2.968041 2.521210 1.506481 2.487521 17 C 7.220741 4.774873 4.810208 3.917146 4.683994 18 C 6.668266 4.355246 4.256209 3.668886 4.359688 19 C 10.329977 8.891793 8.888852 8.909350 9.277157 20 C 7.372328 5.318710 5.261167 4.931389 5.495127 21 C 8.340851 6.338560 6.491829 6.137525 6.787128 22 C 9.211679 7.410134 7.553868 7.333995 7.902572 23 C 9.215199 7.603545 7.587594 7.528081 7.942584 24 C 8.348206 6.779868 6.569650 6.589182 6.879286 25 C 7.384058 5.594698 5.322116 5.229813 5.568188 26 C 3.218311 2.512413 1.526217 2.538102 3.003515 27 C 3.605782 3.567764 2.533157 3.629268 3.682339 28 C 4.237402 4.702533 3.806448 4.778968 4.684987 29 C 4.539615 5.064384 4.351027 5.133811 5.126145 30 C 4.232435 4.383417 3.849073 4.427625 4.658823 31 C 3.575488 3.107890 2.562995 3.125094 3.625034 32 H 3.131900 4.461698 5.200905 6.636396 7.615744 33 H 1.080477 2.854906 3.538923 4.812988 5.838198 34 H 4.374826 2.655335 1.924543 2.488024 3.075807 35 H 4.872763 2.750052 2.166478 1.092111 2.154495 36 H 8.144685 5.732865 5.869226 4.953818 5.683911 37 H 8.578943 6.487849 6.781056 6.303464 7.067087 38 H 10.039293 8.262411 8.510231 8.263373 8.882975 39 H 8.601849 7.243139 6.914377 7.064433 7.216358 40 H 6.851716 5.129290 4.619253 4.608382 4.789518 41 H 3.912856 3.807865 2.725421 3.871178 3.833184 42 H 5.363102 6.108962 5.433882 6.185463 6.094006 43 H 4.887232 5.066492 4.698358 5.102199 5.371847 44 H 2.733696 1.090367 2.190347 2.807907 4.226832 45 H 3.309038 1.090314 2.180516 2.761902 4.198669 46 H 6.023431 4.220532 2.781799 2.169516 1.092033 47 H 6.795325 4.715384 3.510905 2.171526 1.092348 48 H 5.800456 4.242378 2.824863 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734890 6.613662 5.702191 0.000000 20 C 3.596572 2.537511 1.474676 4.227596 0.000000 21 C 4.716932 3.034779 2.503547 3.719585 1.400250 22 C 5.972914 4.411633 3.775461 2.453550 2.420880 23 C 6.316439 5.202717 4.266763 1.435435 2.792161 24 C 5.538483 4.939348 3.764799 2.453790 2.421013 25 C 4.155871 3.756632 2.486851 3.720106 1.399863 26 C 3.866642 6.243133 5.748591 10.258943 6.749642 27 C 4.882214 7.240926 6.555026 10.498484 7.364166 28 C 6.137888 8.534792 7.909063 11.834336 8.745686 29 C 6.585742 8.991419 8.551386 12.879861 9.539342 30 C 5.874191 8.214131 7.955372 12.694189 9.079975 31 C 4.527790 6.848307 6.598250 11.451447 7.747380 32 H 6.812151 8.021378 7.119105 8.896232 7.199043 33 H 5.697750 7.609049 7.193438 11.235046 8.049790 34 H 2.452967 4.195262 3.175503 7.072077 3.772350 35 H 2.120051 4.267313 4.329121 9.790053 5.699091 36 H 3.489709 1.079779 2.208780 6.611403 2.940069 37 H 4.822887 2.753574 2.729226 4.584744 2.161138 38 H 6.859514 5.077132 4.648612 2.675377 3.403673 39 H 6.179926 5.875684 4.633379 2.675757 3.403981 40 H 3.778661 4.023017 2.686508 4.593599 2.150938 41 H 4.904131 7.143520 6.283570 9.740567 6.905647 42 H 7.650931 10.059228 9.629228 13.898515 10.611241 43 H 6.517789 8.773204 8.654899 13.585943 9.854578 44 H 3.356333 5.095691 4.951282 9.788039 6.059541 45 H 2.579459 3.930847 3.509046 8.030048 4.423405 46 H 2.771819 4.805820 4.202422 8.590549 5.102889 47 H 2.697428 4.501067 4.416719 9.468492 5.611695 48 H 3.440356 5.716485 5.412507 10.249714 6.538505 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005923 9.042504 8.998184 7.904903 6.702720 27 C 8.678988 9.581266 9.337818 8.132039 7.056862 28 C 10.062186 10.964568 10.698336 9.472410 8.421646 29 C 10.818385 11.820454 11.681092 10.510626 9.378362 30 C 10.293835 11.396449 11.419677 10.343312 9.121422 31 C 8.937343 10.064394 10.147803 9.122071 7.867776 32 H 7.957267 8.390916 8.115198 7.366362 6.878058 33 H 9.046902 10.005278 10.067671 9.182968 8.135510 34 H 5.091734 5.978399 5.818372 4.709308 3.526911 35 H 6.793383 8.061473 8.385722 7.534694 6.162448 36 H 2.942643 4.261990 5.272406 5.281508 4.281306 37 H 1.084397 2.133401 3.385690 3.873406 3.401982 38 H 2.146847 1.083862 2.157585 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239153 9.026502 8.651119 7.392598 6.419262 42 H 11.896386 12.887309 12.719941 11.529829 10.419492 43 H 11.021440 12.176227 12.282809 11.252779 9.998148 44 H 6.996848 8.149202 8.469575 7.717680 6.493513 45 H 5.341702 6.429166 6.724744 6.024397 4.851647 46 H 6.461632 7.448784 7.319158 6.159489 4.928005 47 H 6.817030 7.974607 8.117491 7.145004 5.828631 48 H 7.844130 8.946272 8.938109 7.824715 6.542633 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443020 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394066 1.384311 32 H 5.559845 5.492848 6.270330 7.037738 7.091184 33 H 3.049803 3.543540 3.918334 3.899840 3.445988 34 H 3.196770 3.609147 4.993488 5.876985 5.634935 35 H 2.758460 4.040165 4.998702 5.055757 4.099521 36 H 7.296782 8.316118 9.604951 10.031213 9.209447 37 H 8.304588 9.118365 10.487186 11.129008 10.480129 38 H 10.013822 10.597396 11.981579 12.807336 12.337613 39 H 8.131972 8.174672 9.461990 10.593007 10.567316 40 H 5.898313 6.137664 7.480713 8.486322 8.320397 41 H 2.146036 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162205 1.083386 44 H 2.752656 3.992892 4.928447 4.987708 4.059033 45 H 3.461356 4.469139 5.690060 6.121644 5.430980 46 H 3.332394 3.678429 4.770657 5.476094 5.248253 47 H 4.010174 4.743012 5.666730 5.989923 5.425471 48 H 2.668752 3.205904 3.956677 4.270898 3.875548 31 32 33 34 35 31 C 0.000000 32 H 6.399923 0.000000 33 H 2.983886 4.162719 0.000000 34 H 4.434773 5.025334 4.939822 0.000000 35 H 2.823876 7.125634 4.717960 3.490887 0.000000 36 H 7.845968 8.835450 8.537864 5.235493 5.212385 37 H 9.101473 8.414989 9.218513 5.622202 6.806278 38 H 10.990919 9.137369 10.836991 6.999113 8.928240 39 H 9.422546 7.414276 9.463182 4.995955 8.072187 40 H 7.124766 6.525140 7.563338 2.752398 5.623862 41 H 3.367020 5.154777 4.126530 3.169566 4.522653 42 H 3.386795 7.796174 4.661839 6.930400 6.063041 43 H 2.135603 7.883741 3.961822 6.556505 4.572220 44 H 2.821666 5.161009 2.696205 3.633700 2.562637 45 H 4.113850 4.605375 3.796708 2.539885 3.070291 46 H 4.258918 7.389850 6.180162 2.647845 3.061403 47 H 4.432642 8.586486 6.758201 3.889007 2.512479 48 H 3.076706 7.833381 5.640757 3.742867 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336620 0.000000 38 H 4.726912 2.457380 0.000000 39 H 6.291866 4.957346 4.303482 0.000000 40 H 4.747485 4.298105 4.956559 2.472107 0.000000 41 H 8.219255 8.790036 10.064944 7.332745 5.455365 42 H 11.095140 12.212078 13.878698 11.571441 9.507749 43 H 9.719473 11.124039 13.085625 11.529175 9.238642 44 H 5.985777 7.000202 8.945384 8.242390 6.075991 45 H 4.836358 5.447356 7.241159 6.598970 4.561380 46 H 5.816683 6.899124 8.475725 6.380736 4.040655 47 H 5.393039 7.007448 8.908432 7.556008 5.157811 48 H 6.714305 8.125843 9.936773 8.085745 5.700203 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475706 5.984658 4.538828 0.000000 45 H 4.538504 7.176810 6.087537 1.771949 0.000000 46 H 3.518056 6.435965 6.082677 4.762081 4.411339 47 H 4.911898 6.909371 6.005885 4.906867 4.853018 48 H 3.563931 5.172127 4.573725 4.424106 4.756259 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319094 0.0729731 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4764189471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4339626930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000024 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3401 666. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1282 226. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000287 0.000001873 0.000001169 2 9 0.000000639 0.000001784 0.000001225 3 9 -0.000001397 -0.000000582 -0.000000819 4 8 -0.000000288 -0.000000404 -0.000000152 5 7 0.000002214 -0.000000052 -0.000000059 6 7 0.000001793 -0.000001581 0.000000006 7 7 0.000001979 -0.000001435 -0.000000409 8 7 -0.000000204 0.000000634 -0.000000018 9 7 0.000000052 -0.000003145 -0.000001796 10 6 0.000001495 -0.000001751 -0.000000795 11 6 0.000001808 -0.000000297 -0.000000057 12 6 0.000000637 0.000000140 0.000000306 13 6 -0.000000302 0.000000161 -0.000000043 14 6 -0.000000369 0.000001387 0.000001024 15 6 -0.000001632 0.000001671 0.000000540 16 6 -0.000000574 0.000000804 0.000000596 17 6 0.000000093 0.000001309 0.000001055 18 6 -0.000000018 0.000000624 -0.000000006 19 6 -0.000000118 -0.000002499 -0.000001491 20 6 0.000000024 -0.000000418 -0.000000249 21 6 0.000000483 -0.000000513 0.000000047 22 6 0.000000686 -0.000001189 -0.000000671 23 6 -0.000000424 -0.000001623 -0.000001432 24 6 -0.000000648 -0.000001535 -0.000001065 25 6 -0.000000448 -0.000000959 -0.000000786 26 6 -0.000000920 0.000000578 0.000000512 27 6 -0.000000478 -0.000000132 -0.000000421 28 6 -0.000001340 0.000000057 -0.000000035 29 6 -0.000000676 0.000000742 0.000000140 30 6 -0.000000205 0.000001386 0.000000856 31 6 -0.000000466 0.000001409 0.000000875 32 1 0.000002365 -0.000002458 -0.000001004 33 1 0.000001686 0.000000141 0.000000441 34 1 -0.000000245 -0.000000506 -0.000000348 35 1 -0.000000327 0.000001795 0.000001016 36 1 0.000000373 0.000001505 0.000001033 37 1 0.000000929 0.000000204 0.000000346 38 1 0.000000859 -0.000001121 -0.000000485 39 1 -0.000001037 -0.000002320 -0.000001690 40 1 -0.000001014 -0.000001025 -0.000000864 41 1 -0.000001058 -0.000000626 -0.000000606 42 1 -0.000001034 0.000000776 0.000000294 43 1 -0.000000075 0.000001835 0.000001166 44 1 0.000001542 0.000001025 0.000000904 45 1 0.000001293 0.000000209 0.000000518 46 1 -0.000001966 0.000000720 0.000000049 47 1 -0.000002052 0.000001927 0.000000778 48 1 -0.000001919 0.000001475 0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 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 0.000000463 RMS 0.000000125 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 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 DE= -3.46D-10 DEPred=-2.49D-10 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00000 0.00171 0.00265 0.00364 0.00435 Eigenvalues --- 0.00563 0.00698 0.00818 0.01067 0.01119 Eigenvalues --- 0.01456 0.01558 0.01585 0.01717 0.01833 Eigenvalues --- 0.01908 0.01921 0.01969 0.02075 0.02116 Eigenvalues --- 0.02154 0.02189 0.02224 0.02249 0.02350 Eigenvalues --- 0.02378 0.02449 0.02543 0.02661 0.02826 Eigenvalues --- 0.02878 0.03247 0.03506 0.04088 0.04309 Eigenvalues --- 0.04532 0.05019 0.05095 0.05177 0.05410 Eigenvalues --- 0.05541 0.05561 0.06077 0.06673 0.06861 Eigenvalues --- 0.07552 0.07732 0.08019 0.08468 0.09602 Eigenvalues --- 0.11306 0.12159 0.12308 0.13001 0.13588 Eigenvalues --- 0.13931 0.14291 0.14657 0.14965 0.15202 Eigenvalues --- 0.15366 0.15414 0.15614 0.15884 0.16412 Eigenvalues --- 0.16492 0.17178 0.17852 0.18546 0.18915 Eigenvalues --- 0.19801 0.20270 0.20809 0.21232 0.21544 Eigenvalues --- 0.21868 0.22319 0.22592 0.22731 0.23496 Eigenvalues --- 0.23834 0.24419 0.24894 0.25443 0.26449 Eigenvalues --- 0.27286 0.28088 0.28259 0.29317 0.29890 Eigenvalues --- 0.30409 0.31104 0.32233 0.33159 0.33687 Eigenvalues --- 0.33801 0.33977 0.34165 0.34632 0.34724 Eigenvalues --- 0.35003 0.35297 0.35359 0.35524 0.35567 Eigenvalues --- 0.35694 0.35801 0.35831 0.36135 0.36309 Eigenvalues --- 0.36827 0.37227 0.37889 0.38413 0.39130 Eigenvalues --- 0.41054 0.41351 0.41999 0.42826 0.43432 Eigenvalues --- 0.43890 0.44562 0.45288 0.45993 0.47078 Eigenvalues --- 0.47708 0.48363 0.48913 0.49239 0.49853 Eigenvalues --- 0.50909 0.51907 0.52567 0.53124 0.57772 Eigenvalues --- 0.59494 0.63285 1.23431 Eigenvalue 1 is 3.79D-07 Eigenvector: D74 D76 D73 D75 D57 1 0.27472 0.27325 0.26626 0.26479 -0.18087 D58 D54 D55 D48 D7 1 -0.17849 -0.17532 -0.17294 0.15410 0.15202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 241 240 239 238 237 RFO step: Lambda=-7.61868549D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.94037 0.06118 0.00269 -0.00148 -0.00276 Iteration 1 RMS(Cart)= 0.00003692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00001 0.00001 3.27539 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 -0.00001 -0.00001 2.46222 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 -0.00001 -0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 -0.00001 -0.00001 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 -0.00001 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00001 0.00001 1.92755 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00001 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00001 2.24730 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00001 0.00001 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11827 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12762 0.00000 0.00000 0.00001 0.00002 3.12763 D3 0.00807 0.00000 0.00000 0.00001 0.00001 0.00807 D4 -3.11310 0.00000 0.00000 -0.00001 -0.00001 -3.11310 D5 1.26449 0.00000 0.00000 -0.00001 -0.00001 1.26448 D6 -0.84894 0.00000 0.00000 0.00000 -0.00001 -0.84895 D7 -2.94998 0.00000 0.00000 -0.00001 -0.00001 -2.95000 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00002 0.00002 0.06782 D14 -1.58262 0.00000 0.00000 0.00001 0.00001 -1.58261 D15 2.55894 0.00000 0.00000 0.00001 0.00001 2.55895 D16 0.51524 0.00000 0.00000 0.00001 0.00001 0.51526 D17 1.48598 0.00000 0.00000 0.00000 0.00001 1.48599 D18 -0.65564 0.00000 0.00000 0.00000 0.00001 -0.65564 D19 -2.69934 0.00000 0.00000 0.00001 0.00001 -2.69933 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00262 D21 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13198 D22 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D23 -3.13534 0.00000 0.00000 0.00001 0.00001 -3.13533 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 -0.00002 -0.00002 3.13781 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 -0.00002 -0.00002 -3.13585 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01516 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D30 0.95271 0.00000 0.00000 0.00000 0.00000 0.95271 D31 3.07484 0.00000 0.00000 0.00000 0.00000 3.07484 D32 -1.09204 0.00000 0.00000 0.00001 0.00001 -1.09203 D33 3.07680 0.00000 0.00000 0.00000 0.00000 3.07680 D34 -1.08426 0.00000 0.00000 0.00000 0.00000 -1.08426 D35 1.03206 0.00000 0.00000 0.00000 0.00001 1.03206 D36 -1.11124 0.00000 0.00000 0.00000 0.00000 -1.11124 D37 1.01089 0.00000 0.00000 -0.00001 0.00000 1.01089 D38 3.12721 0.00000 0.00000 0.00000 0.00000 3.12721 D39 -1.04233 0.00000 0.00000 -0.00001 -0.00001 -1.04234 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 -0.00001 -0.00001 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00000 0.00000 0.00000 1.04002 D45 1.02373 0.00000 0.00000 -0.00001 -0.00001 1.02372 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 -0.00002 -0.00002 -0.02881 D49 -3.13850 0.00000 0.00000 -0.00001 -0.00001 -3.13851 D50 2.04345 0.00000 0.00000 -0.00002 -0.00002 2.04343 D51 -1.06626 0.00000 0.00000 -0.00001 -0.00001 -1.06627 D52 -2.13105 0.00000 0.00000 -0.00002 -0.00002 -2.13106 D53 1.04244 0.00000 0.00000 -0.00001 -0.00001 1.04243 D54 1.00705 0.00000 0.00000 0.00003 0.00003 1.00708 D55 3.10352 0.00000 0.00000 0.00003 0.00003 3.10354 D56 -1.08916 0.00000 0.00000 0.00002 0.00002 -1.08914 D57 -1.13154 0.00000 0.00000 0.00003 0.00003 -1.13151 D58 0.96493 0.00000 0.00000 0.00003 0.00003 0.96496 D59 3.05544 0.00000 0.00000 0.00002 0.00002 3.05546 D60 3.08502 0.00000 0.00000 0.00002 0.00002 3.08504 D61 -1.10170 0.00000 0.00000 0.00002 0.00002 -1.10168 D62 0.98880 0.00000 0.00000 0.00001 0.00002 0.98882 D63 2.36966 0.00000 0.00000 -0.00001 -0.00001 2.36964 D64 -0.78753 0.00000 0.00000 0.00001 0.00001 -0.78752 D65 -1.76459 0.00000 0.00000 -0.00001 -0.00001 -1.76460 D66 1.36141 0.00000 0.00000 0.00001 0.00001 1.36142 D67 0.30963 0.00000 0.00000 -0.00001 -0.00001 0.30962 D68 -2.84756 0.00000 0.00000 0.00001 0.00001 -2.84754 D69 -0.01466 0.00000 0.00000 -0.00001 -0.00001 -0.01467 D70 3.13763 0.00000 0.00000 -0.00001 -0.00001 3.13763 D71 3.10445 0.00000 0.00000 0.00001 0.00001 3.10446 D72 -0.02644 0.00000 0.00000 0.00001 0.00001 -0.02643 D73 2.83195 0.00000 0.00000 -0.00003 -0.00003 2.83192 D74 -0.30743 0.00000 0.00000 -0.00003 -0.00003 -0.30746 D75 -0.32084 0.00000 0.00000 -0.00003 -0.00003 -0.32087 D76 2.82297 0.00000 0.00000 -0.00003 -0.00003 2.82294 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00001 0.00001 -3.13622 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00001 0.00001 0.00754 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 -0.00001 -0.00001 -3.11604 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00001 0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 D91 0.00602 0.00000 0.00000 -0.00001 -0.00001 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00001 0.00001 0.00319 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00001 0.00001 3.14076 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 -0.00002 -0.00002 3.13839 D100 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00334 D101 -3.10965 0.00000 0.00000 0.00001 0.00001 -3.10964 D102 0.02721 0.00000 0.00000 0.00001 0.00001 0.02722 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 -0.00001 -0.00001 -0.02215 D106 3.10872 0.00000 0.00000 -0.00001 -0.00001 3.10871 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13916 D110 -0.00044 0.00000 0.00000 0.00001 0.00001 -0.00043 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00001 0.00001 -3.13726 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00001 0.00001 0.00063 D115 -0.00083 0.00000 0.00000 -0.00001 -0.00001 -0.00084 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.657457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927826 6.677313 2 9 0 -2.006934 10.812429 2.835647 3 9 0 2.412173 9.469441 0.000007 4 8 0 1.072948 8.393412 4.471285 5 7 0 1.117281 11.169721 5.084450 6 7 0 2.151850 10.906539 5.914675 7 7 0 2.699643 12.550907 4.462341 8 7 0 -0.511436 7.358176 6.486212 9 7 0 3.789745 4.281613 11.978423 10 6 0 3.071569 11.759336 5.503095 11 6 0 1.464036 12.145374 4.227326 12 6 0 -0.104865 10.396169 5.145362 13 6 0 -0.064489 9.169051 4.193475 14 6 0 -1.365237 8.319527 4.372191 15 6 0 -1.373868 7.104349 3.433534 16 6 0 -1.499428 7.859367 5.800382 17 6 0 -2.209279 7.235731 8.040573 18 6 0 -0.890982 7.007102 7.765324 19 6 0 2.997797 4.744010 11.268291 20 6 0 0.109642 6.428914 8.681359 21 6 0 -0.108371 6.398451 10.064197 22 6 0 0.832847 5.843554 10.916304 23 6 0 2.017460 5.315995 10.389514 24 6 0 2.251166 5.348679 9.010413 25 6 0 1.300489 5.902417 8.167254 26 6 0 0.062507 9.652418 2.751402 27 6 0 1.188042 9.325465 1.997209 28 6 0 1.313373 9.799701 0.701651 29 6 0 0.353103 10.600330 0.105869 30 6 0 -0.775454 10.932660 0.846894 31 6 0 -0.899175 10.457814 2.141317 32 1 0 4.042672 11.816651 5.974139 33 1 0 0.794503 12.524815 3.468920 34 1 0 0.904542 7.946419 5.320429 35 1 0 -2.219806 8.957161 4.135893 36 1 0 -2.757789 7.022148 8.945804 37 1 0 -1.011491 6.825654 10.485849 38 1 0 0.658303 5.825443 11.985865 39 1 0 3.169818 4.940079 8.605268 40 1 0 1.475256 5.924033 7.098090 41 1 0 1.961318 8.705403 2.430221 42 1 0 0.485644 10.953878 -0.909354 43 1 0 -1.558746 11.555961 0.432559 44 1 0 -0.946189 11.045210 4.900776 45 1 0 -0.210253 10.061471 6.177667 46 1 0 -0.494743 6.482362 3.614653 47 1 0 -2.270519 6.503054 3.599919 48 1 0 -1.365122 7.426788 2.389971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904231 0.000000 3 F 8.727998 5.419684 0.000000 4 O 4.649145 4.244128 4.789957 0.000000 5 N 5.471818 3.865941 5.515366 2.843560 0.000000 6 N 5.993574 5.175399 6.092316 3.092445 1.352358 7 N 7.660558 5.274496 5.430515 4.464413 2.190562 8 N 2.553184 5.243568 7.421306 2.764402 4.375561 9 N 9.348854 12.642919 13.126070 8.980256 10.105195 10 C 7.268919 5.814043 5.996865 4.048279 2.083782 11 C 6.607158 3.970031 5.092131 3.780170 1.344173 12 C 4.096390 3.020914 5.802498 2.419227 1.447665 13 C 4.035561 2.884004 4.879474 1.404477 2.488594 14 C 2.848920 2.997883 5.891275 2.441316 3.846273 15 C 3.717730 3.808950 5.631774 2.953898 5.045652 16 C 1.733260 4.215186 7.178949 2.944286 4.279973 17 C 1.718009 6.318620 9.539286 4.985283 5.939776 18 C 2.539608 6.326735 8.790569 4.077937 5.342996 19 C 8.191604 11.531805 12.233024 7.951257 9.114055 20 C 3.986073 7.607065 9.482210 4.744674 6.035589 21 C 4.704312 8.679843 10.819983 6.054424 7.004650 22 C 6.078624 9.902075 11.610636 6.935250 7.903131 23 C 6.760616 10.171895 11.195926 6.737064 7.951109 24 C 6.292512 9.279640 9.909289 5.591268 7.112202 25 C 4.975490 7.967013 8.981282 4.462849 6.105878 26 C 5.265223 2.373880 3.622788 2.358830 2.976218 27 C 6.429397 3.622418 2.346922 2.646322 3.596853 28 C 7.599773 4.074800 1.344893 4.030582 4.596122 29 C 7.843594 3.614754 2.351571 4.944241 5.068969 30 C 6.923867 2.342250 3.608212 4.795891 4.647099 31 C 5.599984 1.354612 4.065356 3.685074 3.637986 32 H 8.069501 6.888855 6.622550 4.774557 3.125376 33 H 6.765397 3.343852 4.897501 4.260370 2.133167 34 H 4.126939 4.781719 5.735803 0.974273 3.238923 35 H 2.848866 2.275516 6.230828 3.357459 4.114771 36 H 2.453892 7.229387 10.618146 6.047828 6.865026 37 H 4.432354 8.683944 11.343015 6.555741 7.251049 38 H 6.777323 10.756394 12.649726 7.952063 8.740795 39 H 7.114976 9.724802 9.753956 5.780328 7.444293 40 H 4.914954 7.361419 7.989401 3.627643 5.630288 41 H 6.571668 4.511203 2.587076 2.247773 3.718897 42 H 8.877773 4.500887 2.596537 5.987669 6.030858 43 H 7.363229 2.555101 4.506536 5.765313 5.380557 44 H 4.130767 2.333265 6.146477 3.360567 2.075368 45 H 3.541931 3.867957 6.737292 2.709385 2.045896 46 H 4.208337 4.652209 5.517107 2.616024 5.170132 47 H 3.467301 4.384552 6.609571 3.938464 5.954730 48 H 4.613247 3.474639 4.914501 3.348196 5.237566 6 7 8 9 10 6 N 0.000000 7 N 2.261260 0.000000 8 N 4.473324 6.432071 0.000000 9 N 9.129150 11.227690 7.624289 0.000000 10 C 1.320054 1.359441 5.759744 9.917762 0.000000 11 C 2.203395 1.321519 5.649985 11.283934 2.088246 12 C 2.438254 3.602037 3.345532 9.962254 3.475043 13 C 3.300538 4.376033 2.955617 9.967326 4.273118 14 C 4.630528 5.868215 2.474319 10.036600 5.726820 15 C 5.748339 6.878730 3.182304 10.375252 6.761205 16 C 4.757116 6.436854 1.302952 8.885036 6.015991 17 C 6.083890 8.071700 2.305146 7.760268 7.401969 18 C 5.281036 7.384853 1.379651 6.862048 6.588112 19 C 8.206923 10.361346 6.482042 1.159862 9.080624 20 C 5.645730 7.873182 2.463318 5.387457 6.876610 21 C 6.530696 8.781711 3.726326 4.831208 7.723649 22 C 7.238085 9.493531 4.871025 3.508704 8.325334 23 C 7.162152 9.377670 5.079526 2.595298 8.155053 24 C 6.362646 8.529840 4.247545 3.509265 7.353289 25 C 5.553393 7.738633 2.868486 4.832019 6.673678 26 C 3.993053 4.275867 4.420606 11.308216 4.589703 27 C 4.333043 4.331892 5.187447 11.481896 4.665044 28 C 5.394790 4.861447 6.538510 12.796378 5.475882 29 C 6.088635 5.318820 7.208867 13.881435 6.153324 30 C 5.852537 5.269390 6.681957 13.747305 6.096161 31 C 4.873227 4.766517 5.351281 12.525976 5.363051 32 H 2.099296 2.151370 6.393756 9.638059 1.080837 33 H 3.231552 2.148749 6.124025 12.220208 3.147833 34 H 3.266683 5.015975 1.926155 8.129212 4.389500 35 H 5.106420 6.101029 3.316517 10.930724 6.141667 36 H 6.955630 8.969513 3.347926 7.718647 8.262845 37 H 6.896085 9.101302 4.065801 5.634873 8.114213 38 H 8.056523 10.295744 5.827842 3.491331 9.113794 39 H 6.623759 8.678111 4.887660 3.492286 7.492356 40 H 5.165619 7.236143 2.525491 5.645534 6.256436 41 H 4.125860 4.411636 4.937671 10.680881 4.472328 42 H 7.024660 6.025562 8.283576 14.883917 6.960981 43 H 6.651606 5.946674 7.440764 14.657062 6.869607 44 H 3.262678 3.968808 4.036934 10.875127 4.124941 45 H 2.522467 4.196085 2.737465 9.113480 3.756082 46 H 5.645166 6.910131 3.002196 9.651569 6.643135 47 H 6.656285 7.875456 3.486588 10.576433 7.732301 48 H 6.074644 6.861022 4.184815 11.331514 6.938785 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346048 1.553557 0.000000 14 C 4.760554 2.549269 1.563833 0.000000 15 C 5.839156 3.921327 2.560269 1.535516 0.000000 16 C 5.443022 2.968034 2.521204 1.506480 2.487526 17 C 7.220713 4.774848 4.810198 3.917147 4.684012 18 C 6.668237 4.355222 4.256197 3.668886 4.359706 19 C 10.329947 8.891776 8.888847 8.909354 9.277180 20 C 7.372293 5.318684 5.261156 4.931390 5.495150 21 C 8.340783 6.338510 6.491804 6.137521 6.787154 22 C 9.211610 7.410086 7.553844 7.333991 7.902596 23 C 9.215165 7.603524 7.587585 7.528082 7.942604 24 C 8.348207 6.779872 6.569656 6.589189 6.879304 25 C 7.384058 5.594700 5.322122 5.229820 5.568207 26 C 3.218302 2.512413 1.526219 2.538111 3.003520 27 C 3.605757 3.567756 2.533157 3.629282 3.682359 28 C 4.237365 4.702525 3.806450 4.778989 4.685016 29 C 4.539574 5.064376 4.351031 5.133835 5.126175 30 C 4.232412 4.383416 3.849077 4.427643 4.658838 31 C 3.575480 3.107895 2.562999 3.125105 3.625036 32 H 3.131897 4.461693 5.200896 6.636383 7.615731 33 H 1.080476 2.854899 3.538926 4.812984 5.838196 34 H 4.374829 2.655339 1.924545 2.488023 3.075809 35 H 4.872757 2.750045 2.166473 1.092109 2.154491 36 H 8.144648 5.732834 5.869215 4.953819 5.683934 37 H 8.578857 6.487786 6.781025 6.303460 7.067116 38 H 10.039207 8.262351 8.510198 8.263365 8.882999 39 H 8.601880 7.243164 6.914395 7.064441 7.216368 40 H 6.851752 5.129321 4.619280 4.608396 4.789533 41 H 3.912835 3.807859 2.725423 3.871191 3.833207 42 H 5.363058 6.108954 5.433886 6.185490 6.094041 43 H 4.887215 5.066497 4.698365 5.102220 5.371860 44 H 2.733694 1.090368 2.190352 2.807908 4.226830 45 H 3.309037 1.090313 2.180522 2.761901 4.198671 46 H 6.023445 4.220541 2.781807 2.169516 1.092031 47 H 6.795316 4.715379 3.510900 2.171524 1.092347 48 H 5.800437 4.242364 2.824846 2.173979 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734890 6.613659 5.702190 0.000000 20 C 3.596572 2.537509 1.474676 4.227596 0.000000 21 C 4.716930 3.034782 2.503548 3.719583 1.400250 22 C 5.972911 4.411634 3.775461 2.453549 2.420878 23 C 6.316437 5.202714 4.266761 1.435436 2.792159 24 C 5.538484 4.939344 3.764799 2.453793 2.421014 25 C 4.155872 3.756627 2.486850 3.720107 1.399864 26 C 3.866645 6.243133 5.748586 10.258937 6.749635 27 C 4.882219 7.240927 6.555021 10.498472 7.364157 28 C 6.137899 8.534799 7.909062 11.834322 8.745679 29 C 6.585759 8.991432 8.551391 12.879851 9.539340 30 C 5.874207 8.214143 7.955377 12.694185 9.079975 31 C 4.527801 6.848314 6.598252 11.451445 7.747379 32 H 6.812133 8.021338 7.119062 8.896182 7.198990 33 H 5.697739 7.609016 7.193407 11.235017 8.049755 34 H 2.452958 4.195252 3.175490 7.072073 3.772338 35 H 2.120052 4.267313 4.329119 9.790053 5.699089 36 H 3.489712 1.079780 2.208784 6.611402 2.940071 37 H 4.822888 2.753586 2.729232 4.584741 2.161141 38 H 6.859508 5.077132 4.648609 2.675377 3.403670 39 H 6.179926 5.875676 4.633377 2.675767 3.403982 40 H 3.778665 4.023011 2.686507 4.593600 2.150940 41 H 4.904133 7.143519 6.283563 9.740555 6.905637 42 H 7.650952 10.059245 9.629235 13.898504 10.611241 43 H 6.517810 8.773223 8.654910 13.585943 9.854583 44 H 3.356331 5.095669 4.951262 9.788023 6.059519 45 H 2.579453 3.930818 3.509020 8.030034 4.423378 46 H 2.771813 4.805826 4.202431 8.590570 5.102905 47 H 2.697444 4.501107 4.416762 9.468544 5.611746 48 H 3.440359 5.716503 5.412520 10.249729 6.538520 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789247 2.426716 1.399145 0.000000 25 C 2.414400 2.789162 2.407566 1.386120 0.000000 26 C 8.005902 9.042482 8.998175 7.904910 6.702728 27 C 8.678963 9.581238 9.337803 8.132041 7.056867 28 C 10.062163 10.964540 10.698320 9.472411 8.421652 29 C 10.818366 11.820430 11.681080 10.510632 9.378372 30 C 10.293819 11.396431 11.419671 10.343322 9.121434 31 C 8.937327 10.064377 10.147798 9.122082 7.867787 32 H 7.957174 8.390819 8.115143 7.366350 6.878044 33 H 9.046833 10.005210 10.067638 9.182970 8.135510 34 H 5.091712 5.978378 5.818363 4.709314 3.526916 35 H 6.793375 8.061465 8.385720 7.534698 6.162452 36 H 2.942654 4.261997 5.272405 5.281506 4.281303 37 H 1.084398 2.133400 3.385690 3.873410 3.401985 38 H 2.146843 1.083861 2.157587 3.408494 3.872998 39 H 3.873221 3.408604 2.157029 1.083982 2.147636 40 H 3.395693 3.872715 3.390747 2.142439 1.083569 41 H 8.239128 9.026474 8.651103 7.392600 6.419266 42 H 11.896368 12.887286 12.719929 11.529835 10.419503 43 H 11.021431 12.176215 12.282808 11.252793 9.998164 44 H 6.996801 8.149157 8.469555 7.717685 6.493517 45 H 5.341649 6.429118 6.724724 6.024404 4.851653 46 H 6.461651 7.448803 7.319174 6.159503 4.928019 47 H 6.817089 7.974666 8.117541 7.145044 5.828672 48 H 7.844147 8.946287 8.938121 7.824726 6.542644 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405793 1.385308 0.000000 29 C 2.825213 2.428903 1.384948 0.000000 30 C 2.443020 2.785967 2.380733 1.390396 0.000000 31 C 1.394883 2.378961 2.720501 2.394068 1.384311 32 H 5.559825 5.492804 6.270270 7.037680 7.091150 33 H 3.049806 3.543536 3.918322 3.899818 3.445975 34 H 3.196772 3.609146 4.993486 5.876986 5.634938 35 H 2.758468 4.040179 4.998725 5.055785 4.099544 36 H 7.296780 8.316118 9.604958 10.031225 9.209457 37 H 8.304561 9.118335 10.487158 11.128984 10.480108 38 H 10.013791 10.597360 11.981541 12.807302 12.337584 39 H 8.131990 8.174686 9.462001 10.593021 10.567334 40 H 5.898340 6.137689 7.480738 8.486350 8.320426 41 H 2.146038 1.081634 2.145990 3.402898 3.867495 42 H 3.908194 3.404878 2.147696 1.083162 2.162226 43 H 3.410128 3.868861 3.377266 2.162203 1.083386 44 H 2.752662 3.992890 4.928445 4.987706 4.059037 45 H 3.461360 4.469135 5.690054 6.121639 5.430981 46 H 3.332414 3.678468 4.770702 5.476136 5.248279 47 H 4.010172 4.743030 5.666756 5.989946 5.425475 48 H 2.668742 3.205914 3.956700 4.270924 3.875556 31 32 33 34 35 31 C 0.000000 32 H 6.399907 0.000000 33 H 2.983885 4.162718 0.000000 34 H 4.434777 5.025325 4.939828 0.000000 35 H 2.823890 7.125620 4.717951 3.490884 0.000000 36 H 7.845972 8.835401 8.537820 5.235483 5.212384 37 H 9.101451 8.414877 9.218425 5.622177 6.806269 38 H 10.990892 9.137251 10.836904 6.999087 8.928227 39 H 9.422566 7.414307 9.463213 4.995971 8.072193 40 H 7.124794 6.525170 7.563374 2.752425 5.623875 41 H 3.367021 5.154731 4.126531 3.169564 4.522665 42 H 3.386798 7.796108 4.661815 6.930402 6.063073 43 H 2.135606 7.883714 3.961811 6.556511 4.572247 44 H 2.821676 5.161004 2.696192 3.633706 2.562634 45 H 4.113857 4.605372 3.796697 2.539896 3.070284 46 H 4.258932 7.389854 6.180180 2.647854 3.061399 47 H 4.432632 8.586478 6.758189 3.889019 2.512465 48 H 3.076695 7.833351 5.640744 3.742856 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336644 0.000000 38 H 4.726918 2.457373 0.000000 39 H 6.291859 4.957350 4.303488 0.000000 40 H 4.747480 4.298109 4.956559 2.472102 0.000000 41 H 8.219254 8.790006 10.064907 7.332758 5.455390 42 H 11.095156 12.212056 13.878664 11.571456 9.507778 43 H 9.719490 11.124025 13.085603 11.529196 9.238673 44 H 5.985747 7.000140 8.945325 8.242414 6.076022 45 H 4.836321 5.447287 7.241097 6.598999 4.561416 46 H 5.816693 6.899146 8.475745 6.380743 4.040664 47 H 5.393086 7.007514 8.908493 7.556035 5.157838 48 H 6.714328 8.125864 9.936787 8.085748 5.700211 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950473 2.518484 0.000000 44 H 4.475705 5.984655 4.538839 0.000000 45 H 4.538501 7.176804 6.087544 1.771946 0.000000 46 H 3.518100 6.436012 6.082699 4.762090 4.411349 47 H 4.911923 6.909400 6.005885 4.906858 4.853021 48 H 3.563942 5.172160 4.573731 4.424096 4.756251 46 47 48 46 H 0.000000 47 H 1.775958 0.000000 48 H 1.774640 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319102 0.0729733 0.0655474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4783432033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4358868726 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000068 -0.000001 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3672 3582. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2802 2683. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 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 0.000000929 0.000001446 0.000000055 2 9 -0.000000074 0.000001871 0.000002022 3 9 -0.000002077 -0.000000673 -0.000000298 4 8 0.000000922 0.000000351 -0.000000467 5 7 0.000000979 -0.000001079 0.000000609 6 7 0.000001989 0.000000015 -0.000000422 7 7 0.000002814 -0.000002254 0.000002119 8 7 0.000000874 -0.000001059 0.000003122 9 7 -0.000002614 -0.000001643 -0.000004458 10 6 0.000003685 -0.000001024 -0.000001154 11 6 -0.000000641 -0.000000515 -0.000000451 12 6 0.000000906 0.000000009 -0.000001043 13 6 0.000000087 0.000001495 0.000000405 14 6 -0.000000206 0.000000965 -0.000000615 15 6 -0.000003084 0.000001858 0.000001047 16 6 -0.000004028 0.000002595 0.000000321 17 6 0.000000711 0.000002330 0.000000726 18 6 -0.000000695 0.000000384 0.000000141 19 6 0.000001958 -0.000003725 0.000000550 20 6 0.000001137 -0.000000483 -0.000001332 21 6 -0.000000508 0.000000074 -0.000000323 22 6 0.000000641 -0.000002221 -0.000000935 23 6 0.000000997 -0.000001884 -0.000000279 24 6 -0.000001422 -0.000001295 -0.000001092 25 6 -0.000001049 -0.000001586 -0.000000893 26 6 -0.000001354 0.000000321 0.000000767 27 6 -0.000000190 -0.000000514 -0.000000984 28 6 -0.000001338 0.000001308 -0.000000025 29 6 -0.000001720 0.000000209 0.000000002 30 6 0.000001448 0.000000933 0.000000017 31 6 0.000000200 0.000001372 0.000000323 32 1 0.000002789 -0.000002612 -0.000001336 33 1 0.000002149 0.000000304 -0.000000459 34 1 -0.000000582 -0.000000485 -0.000000013 35 1 -0.000001280 0.000002230 0.000001248 36 1 0.000001100 0.000001119 0.000000676 37 1 0.000001301 0.000000186 -0.000000257 38 1 0.000001432 -0.000001194 -0.000000176 39 1 -0.000000974 -0.000001834 -0.000000992 40 1 -0.000001305 -0.000000726 -0.000000608 41 1 -0.000001057 -0.000000677 -0.000000126 42 1 -0.000001158 0.000000583 0.000001098 43 1 -0.000000237 0.000001935 0.000001654 44 1 0.000001735 0.000000631 0.000000293 45 1 0.000001689 -0.000000224 0.000000619 46 1 -0.000001062 0.000000334 -0.000000127 47 1 -0.000002118 0.000001664 0.000000745 48 1 -0.000001698 0.000001186 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004458 RMS 0.000001402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003827 RMS 0.000000603 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 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 DE= 1.65D-10 DEPred=-1.66D-11 R=-9.93D+00 Trust test=-9.93D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00001 0.00177 0.00271 0.00375 0.00487 Eigenvalues --- 0.00678 0.00778 0.00854 0.01070 0.01163 Eigenvalues --- 0.01506 0.01575 0.01639 0.01845 0.01894 Eigenvalues --- 0.01922 0.01963 0.02025 0.02112 0.02117 Eigenvalues --- 0.02188 0.02212 0.02223 0.02257 0.02350 Eigenvalues --- 0.02411 0.02428 0.02540 0.02703 0.02799 Eigenvalues --- 0.03029 0.03374 0.03553 0.04328 0.04383 Eigenvalues --- 0.04554 0.04751 0.05032 0.05273 0.05489 Eigenvalues --- 0.05564 0.05635 0.06168 0.06570 0.07242 Eigenvalues --- 0.07517 0.07615 0.08066 0.08519 0.10621 Eigenvalues --- 0.11511 0.12046 0.12565 0.13344 0.13670 Eigenvalues --- 0.14126 0.14237 0.14641 0.14921 0.15076 Eigenvalues --- 0.15420 0.15540 0.15604 0.15911 0.16301 Eigenvalues --- 0.17131 0.17269 0.18075 0.18702 0.19111 Eigenvalues --- 0.20149 0.20812 0.20888 0.21427 0.21526 Eigenvalues --- 0.21892 0.22428 0.22712 0.22915 0.23031 Eigenvalues --- 0.23805 0.24244 0.24950 0.25509 0.26481 Eigenvalues --- 0.27169 0.28132 0.28405 0.29242 0.29989 Eigenvalues --- 0.30158 0.31473 0.32189 0.33265 0.33590 Eigenvalues --- 0.33758 0.34146 0.34164 0.34484 0.34876 Eigenvalues --- 0.35039 0.35156 0.35314 0.35562 0.35711 Eigenvalues --- 0.35765 0.35821 0.35952 0.36140 0.36289 Eigenvalues --- 0.36742 0.36984 0.37339 0.38147 0.38698 Eigenvalues --- 0.40729 0.41470 0.41884 0.42585 0.43214 Eigenvalues --- 0.44392 0.44912 0.45312 0.46372 0.47227 Eigenvalues --- 0.47478 0.47871 0.48499 0.49037 0.49987 Eigenvalues --- 0.50109 0.50314 0.51966 0.53242 0.57740 Eigenvalues --- 0.59278 0.63835 1.23114 Eigenvalue 1 is 9.58D-06 Eigenvector: D67 D68 D18 D19 D17 1 0.25883 0.22710 0.22054 0.21823 0.21079 D65 D7 D5 D15 D6 1 0.19946 -0.19353 -0.18728 0.18625 -0.18601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 242 241 240 239 238 RFO step: Lambda=-1.61019848D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06563 0.98294 -0.05287 0.00517 -0.00087 Iteration 1 RMS(Cart)= 0.00004444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 -0.00001 0.00000 -0.00001 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 0.00000 -0.00001 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00001 0.00000 0.00000 2.95522 R22 2.88414 0.00000 0.00000 0.00000 -0.00001 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00001 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 -0.00001 0.00000 -0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00001 1.90223 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 -0.00001 1.92285 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00001 2.10973 A44 2.24730 0.00000 -0.00001 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00001 2.09921 A56 2.09600 0.00000 0.00000 0.00000 -0.00001 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 -0.00001 0.00000 -0.00001 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10129 0.00000 0.00000 0.00000 0.00001 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11827 0.00000 0.00000 0.00000 0.00001 2.11828 A80 2.08328 0.00000 0.00000 0.00000 -0.00001 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00001 0.00000 0.00001 3.14151 A85 3.14189 0.00000 0.00000 0.00001 0.00001 3.14189 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12763 0.00000 -0.00001 0.00000 -0.00001 3.12762 D3 0.00807 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11310 0.00000 0.00001 0.00000 0.00001 -3.11310 D5 1.26448 0.00000 0.00001 -0.00002 -0.00001 1.26447 D6 -0.84895 0.00000 0.00001 -0.00002 -0.00001 -0.84896 D7 -2.95000 0.00000 0.00001 -0.00001 0.00000 -2.95000 D8 0.00508 0.00000 0.00000 0.00000 -0.00001 0.00507 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14013 0.00000 -0.00001 0.00000 -0.00001 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 -0.00001 -3.08132 D13 0.06782 0.00000 -0.00002 -0.00001 -0.00002 0.06780 D14 -1.58261 0.00000 -0.00001 0.00003 0.00002 -1.58258 D15 2.55895 0.00000 -0.00001 0.00003 0.00003 2.55898 D16 0.51526 0.00000 -0.00001 0.00003 0.00002 0.51528 D17 1.48599 0.00000 -0.00001 0.00004 0.00004 1.48602 D18 -0.65564 0.00000 0.00000 0.00004 0.00004 -0.65560 D19 -2.69933 0.00000 -0.00001 0.00004 0.00003 -2.69930 D20 -0.00262 0.00000 0.00000 0.00000 0.00001 -0.00262 D21 3.13198 0.00000 0.00001 0.00001 0.00002 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 -0.00001 -0.00086 D23 -3.13533 0.00000 -0.00001 0.00000 -0.00001 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13781 0.00000 0.00002 0.00000 0.00002 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13585 0.00000 0.00002 0.00000 0.00002 -3.13584 D28 0.01516 0.00000 0.00000 0.00000 -0.00001 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 -0.00001 -3.13630 D30 0.95271 0.00000 0.00000 0.00001 0.00000 0.95271 D31 3.07484 0.00000 0.00000 0.00001 0.00001 3.07484 D32 -1.09203 0.00000 -0.00001 0.00001 0.00000 -1.09203 D33 3.07680 0.00000 0.00000 0.00001 0.00000 3.07680 D34 -1.08426 0.00000 0.00000 0.00001 0.00001 -1.08425 D35 1.03206 0.00000 -0.00001 0.00001 0.00000 1.03206 D36 -1.11124 0.00000 0.00000 0.00001 0.00000 -1.11123 D37 1.01089 0.00000 0.00000 0.00001 0.00001 1.01090 D38 3.12721 0.00000 -0.00001 0.00001 0.00000 3.12721 D39 -1.04234 0.00000 0.00000 0.00000 0.00001 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00001 0.00000 0.00001 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00000 0.00000 0.00000 1.04002 D45 1.02372 0.00000 0.00001 0.00000 0.00000 1.02372 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06455 D48 -0.02881 0.00000 0.00002 0.00000 0.00002 -0.02879 D49 -3.13851 0.00000 0.00001 0.00000 0.00001 -3.13850 D50 2.04343 0.00000 0.00002 0.00000 0.00002 2.04345 D51 -1.06627 0.00000 0.00001 0.00000 0.00001 -1.06626 D52 -2.13106 0.00000 0.00002 0.00000 0.00002 -2.13104 D53 1.04243 0.00000 0.00001 0.00000 0.00000 1.04243 D54 1.00708 0.00000 -0.00003 0.00001 -0.00002 1.00706 D55 3.10354 0.00000 -0.00003 0.00001 -0.00002 3.10352 D56 -1.08914 0.00000 -0.00002 0.00001 -0.00001 -1.08916 D57 -1.13151 0.00000 -0.00003 0.00001 -0.00002 -1.13153 D58 0.96496 0.00000 -0.00003 0.00000 -0.00002 0.96493 D59 3.05546 0.00000 -0.00002 0.00001 -0.00002 3.05544 D60 3.08504 0.00000 -0.00002 0.00000 -0.00002 3.08502 D61 -1.10168 0.00000 -0.00002 0.00000 -0.00002 -1.10170 D62 0.98882 0.00000 -0.00002 0.00001 -0.00001 0.98881 D63 2.36964 0.00000 0.00001 0.00001 0.00002 2.36967 D64 -0.78752 0.00000 -0.00001 0.00002 0.00001 -0.78751 D65 -1.76460 0.00000 0.00001 0.00001 0.00003 -1.76457 D66 1.36142 0.00000 -0.00001 0.00002 0.00001 1.36143 D67 0.30962 0.00000 0.00001 0.00002 0.00003 0.30965 D68 -2.84754 0.00000 -0.00001 0.00002 0.00001 -2.84753 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13763 0.00000 0.00001 0.00000 0.00001 3.13764 D71 3.10446 0.00000 -0.00001 0.00000 -0.00001 3.10445 D72 -0.02643 0.00000 -0.00001 0.00000 -0.00001 -0.02644 D73 2.83192 0.00000 0.00003 0.00001 0.00004 2.83196 D74 -0.30746 0.00000 0.00003 0.00000 0.00003 -0.30742 D75 -0.32087 0.00000 0.00003 0.00001 0.00004 -0.32082 D76 2.82294 0.00000 0.00003 0.00001 0.00003 2.82298 D77 3.13259 0.00000 0.00000 -0.00001 -0.00001 3.13258 D78 -0.02753 0.00000 0.00000 -0.00001 -0.00001 -0.02754 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13622 0.00000 -0.00001 0.00001 0.00000 -3.13622 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00754 0.00000 -0.00001 0.00000 -0.00001 0.00753 D84 -3.14058 0.00000 0.00000 -0.00001 -0.00001 -3.14058 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00001 0.00000 3.13922 D87 -3.11604 0.00000 0.00001 0.00000 0.00001 -3.11603 D88 0.01590 0.00000 0.00000 0.00001 0.00000 0.01590 D89 3.13798 0.00000 0.00000 0.00001 0.00001 3.13798 D90 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D91 0.00602 0.00000 0.00001 0.00000 0.00001 0.00603 D92 -3.13155 0.00000 0.00000 -0.00001 0.00000 -3.13156 D93 -3.14158 0.00000 -0.00001 -0.00001 -0.00001 -3.14159 D94 0.00319 0.00000 -0.00001 0.00000 -0.00001 0.00317 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14076 0.00000 -0.00001 0.00001 0.00000 3.14076 D97 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D98 -3.13507 0.00000 0.00000 0.00001 0.00001 -3.13506 D99 3.13839 0.00000 0.00002 -0.00001 0.00001 3.13840 D100 0.00334 0.00000 0.00001 0.00000 0.00001 0.00335 D101 -3.10964 0.00000 -0.00001 0.00000 -0.00001 -3.10966 D102 0.02722 0.00000 -0.00001 -0.00001 -0.00002 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02215 0.00000 0.00001 0.00000 0.00001 -0.02214 D106 3.10871 0.00000 0.00001 0.00000 0.00001 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 -0.00001 0.00000 -0.00194 D109 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 -0.00001 0.00000 0.00000 -0.00043 D111 0.00233 0.00000 0.00000 0.00000 0.00001 0.00234 D112 -3.13726 0.00000 0.00000 0.00001 0.00000 -3.13726 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 -0.00001 0.00000 -0.00001 0.00063 D115 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D116 3.14022 0.00000 0.00000 -0.00001 0.00000 3.14021 D117 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00001 0.00072 D123 -0.00874 0.00000 0.00000 0.00000 0.00001 -0.00873 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 0.000243 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.420792D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992913 7.927817 6.677303 2 9 0 -2.006916 10.812450 2.835671 3 9 0 2.412129 9.469377 -0.000027 4 8 0 1.072968 8.393431 4.471291 5 7 0 1.117301 11.169740 5.084442 6 7 0 2.151888 10.906548 5.914641 7 7 0 2.699641 12.550948 4.462333 8 7 0 -0.511429 7.358202 6.486226 9 7 0 3.789716 4.281565 11.978418 10 6 0 3.071597 11.759356 5.503057 11 6 0 1.464029 12.145415 4.227333 12 6 0 -0.104844 10.396186 5.145362 13 6 0 -0.064472 9.169067 4.193482 14 6 0 -1.365223 8.319545 4.372198 15 6 0 -1.373855 7.104359 3.433552 16 6 0 -1.499423 7.859388 5.800390 17 6 0 -2.209287 7.235723 8.040566 18 6 0 -0.890985 7.007109 7.765327 19 6 0 2.997775 4.743984 11.268298 20 6 0 0.109637 6.428916 8.681364 21 6 0 -0.108411 6.398388 10.064196 22 6 0 0.832800 5.843481 10.916304 23 6 0 2.017445 5.315986 10.389523 24 6 0 2.251184 5.348735 9.010429 25 6 0 1.300511 5.902473 8.167268 26 6 0 0.062514 9.652421 2.751407 27 6 0 1.188035 9.325446 1.997199 28 6 0 1.313345 9.799661 0.701632 29 6 0 0.353071 10.600286 0.105853 30 6 0 -0.775466 10.932641 0.846893 31 6 0 -0.899171 10.457815 2.141326 32 1 0 4.042715 11.816658 5.974074 33 1 0 0.794487 12.524866 3.468939 34 1 0 0.904568 7.946446 5.320441 35 1 0 -2.219790 8.957185 4.135898 36 1 0 -2.757800 7.022119 8.945789 37 1 0 -1.011554 6.825550 10.485840 38 1 0 0.658233 5.825314 11.985861 39 1 0 3.169863 4.940185 8.605296 40 1 0 1.475300 5.924134 7.098109 41 1 0 1.961312 8.705387 2.430213 42 1 0 0.485598 10.953820 -0.909375 43 1 0 -1.558760 11.555948 0.432570 44 1 0 -0.946171 11.045223 4.900777 45 1 0 -0.210224 10.061487 6.177668 46 1 0 -0.494718 6.482386 3.614669 47 1 0 -2.270496 6.503053 3.599951 48 1 0 -1.365119 7.426785 2.389983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904226 0.000000 3 F 8.727979 5.419684 0.000000 4 O 4.649159 4.244125 4.789957 0.000000 5 N 5.471849 3.865923 5.515400 2.843556 0.000000 6 N 5.993619 5.175380 6.092330 3.092424 1.352357 7 N 7.660587 5.274474 5.430599 4.464425 2.190560 8 N 2.553181 5.243555 7.421302 2.764413 4.375567 9 N 9.348852 12.642912 13.126091 8.980262 10.105229 10 C 7.268963 5.814024 5.996902 4.048272 2.083784 11 C 6.607179 3.970010 5.092214 3.780189 1.344172 12 C 4.096417 3.020898 5.802512 2.419223 1.447666 13 C 4.035571 2.883999 4.879472 1.404478 2.488592 14 C 2.848918 2.997876 5.891252 2.441322 3.846275 15 C 3.717708 3.808959 5.631735 2.953905 5.045654 16 C 1.733255 4.215173 7.178937 2.944300 4.279983 17 C 1.718008 6.318612 9.539278 4.985299 5.939810 18 C 2.539607 6.326724 8.790566 4.077950 5.343020 19 C 8.191604 11.531800 12.233048 7.951267 9.114088 20 C 3.986074 7.607056 9.482216 4.744686 6.035615 21 C 4.704312 8.679852 10.820012 6.054456 7.004721 22 C 6.078624 9.902084 11.610671 6.935281 7.903201 23 C 6.760617 10.171887 11.195945 6.737075 7.951137 24 C 6.292512 9.279614 9.909284 5.591256 7.112184 25 C 4.975491 7.966987 8.981270 4.462835 6.105857 26 C 5.265221 2.373880 3.622786 2.358829 2.976220 27 C 6.429391 3.622420 2.346920 2.646323 3.596873 28 C 7.599757 4.074800 1.344893 4.030582 4.596148 29 C 7.843574 3.614755 2.351570 4.944240 5.068991 30 C 6.923851 2.342253 3.608209 4.795889 4.647107 31 C 5.599976 1.354613 4.065355 3.685072 3.637984 32 H 8.069552 6.888834 6.622569 4.774540 3.125379 33 H 6.765416 3.343839 4.897602 4.260401 2.133172 34 H 4.126958 4.781715 5.735802 0.974274 3.238916 35 H 2.848868 2.275504 6.230802 3.357464 4.114768 36 H 2.453895 7.229384 10.618138 6.047845 6.865069 37 H 4.432351 8.683963 11.343052 6.555783 7.251146 38 H 6.777328 10.756417 12.649776 7.952106 8.740893 39 H 7.114978 9.724768 9.753939 5.780300 7.444245 40 H 4.914953 7.361376 7.989364 3.627599 5.630223 41 H 6.571661 4.511202 2.587080 2.247770 3.718914 42 H 8.877748 4.500886 2.596537 5.987667 6.030880 43 H 7.363207 2.555098 4.506536 5.765308 5.380555 44 H 4.130788 2.333244 6.146491 3.360562 2.075368 45 H 3.541968 3.867945 6.737302 2.709376 2.045896 46 H 4.208323 4.652207 5.517054 2.616015 5.170118 47 H 3.467266 4.384576 6.609531 3.938466 5.954734 48 H 4.613226 3.474661 4.914462 3.348211 5.237579 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473335 6.432085 0.000000 9 N 9.129199 11.227755 7.624284 0.000000 10 C 1.320055 1.359439 5.759762 9.917830 0.000000 11 C 2.203395 1.321521 5.649995 11.283983 2.088250 12 C 2.438257 3.602036 3.345530 9.962271 3.475047 13 C 3.300527 4.376039 2.955618 9.967330 4.273115 14 C 4.630527 5.868221 2.474320 10.036595 5.726824 15 C 5.748331 6.878742 3.182300 10.375228 6.761205 16 C 4.757132 6.436867 1.302954 8.885034 6.016010 17 C 6.083943 8.071736 2.305145 7.760268 7.402022 18 C 5.281074 7.384884 1.379648 6.862047 6.588154 19 C 8.206971 10.361405 6.482041 1.159859 9.080688 20 C 5.645771 7.873221 2.463316 5.387454 6.876658 21 C 6.530794 8.781800 3.726330 4.831209 7.723756 22 C 7.238182 9.493626 4.871028 3.508707 8.325444 23 C 7.162195 9.377721 5.079525 2.595295 8.155109 24 C 6.362629 8.529839 4.247540 3.509257 7.353285 25 C 5.553372 7.738625 2.868480 4.832012 6.673668 26 C 3.993040 4.275882 4.420603 11.308221 4.589699 27 C 4.333042 4.331940 5.187446 11.481908 4.665058 28 C 5.394795 4.861509 6.538506 12.796394 5.475906 29 C 6.088641 5.318871 7.208858 13.881446 6.153343 30 C 5.852533 5.269410 6.681946 13.747310 6.096163 31 C 4.873215 4.766521 5.351271 12.525977 5.363044 32 H 2.099299 2.151369 6.393774 9.638141 1.080838 33 H 3.231554 2.148749 6.124039 12.220255 3.147835 34 H 3.266663 5.015982 1.926171 8.129212 4.389493 35 H 5.106419 6.101024 3.316517 10.930723 6.141666 36 H 6.955695 8.969559 3.347923 7.718643 8.262911 37 H 6.896215 9.101417 4.065803 5.634877 8.114351 38 H 8.056653 10.295871 5.827850 3.491333 9.113941 39 H 6.623699 8.678074 4.887655 3.492269 7.492305 40 H 5.165542 7.236089 2.525480 5.645526 6.256371 41 H 4.125853 4.411687 4.937671 10.680893 4.472341 42 H 7.024667 6.025617 8.283565 14.883930 6.961004 43 H 6.651596 5.946679 7.440748 14.657061 6.869601 44 H 3.262686 3.968801 4.036926 10.875140 4.124946 45 H 2.522476 4.196082 2.737459 9.113491 3.756089 46 H 5.645140 6.910130 3.002195 9.651543 6.643118 47 H 6.656278 7.875468 3.486571 10.576383 7.732302 48 H 6.074645 6.861047 4.184817 11.331496 6.938794 11 12 13 14 15 11 C 0.000000 12 C 2.522686 0.000000 13 C 3.346059 1.553553 0.000000 14 C 4.760561 2.549269 1.563835 0.000000 15 C 5.839172 3.921327 2.560273 1.535516 0.000000 16 C 5.443031 2.968039 2.521209 1.506481 2.487521 17 C 7.220739 4.774873 4.810208 3.917146 4.683992 18 C 6.668260 4.355236 4.256204 3.668885 4.359690 19 C 10.329993 8.891792 8.888854 8.909353 9.277163 20 C 7.372322 5.318697 5.261162 4.931389 5.495135 21 C 8.340855 6.338559 6.491831 6.137528 6.787134 22 C 9.211686 7.410133 7.553870 7.333997 7.902576 23 C 9.215203 7.603537 7.587591 7.528081 7.942590 24 C 8.348202 6.779850 6.569641 6.589180 6.879294 25 C 7.384047 5.594676 5.322104 5.229812 5.568198 26 C 3.218326 2.512412 1.526217 2.538101 3.003515 27 C 3.605814 3.567765 2.533157 3.629268 3.682339 28 C 4.237433 4.702535 3.806448 4.778967 4.684985 29 C 4.539630 5.064384 4.351027 5.133811 5.126145 30 C 4.232438 4.383417 3.849072 4.427625 4.658821 31 C 3.575491 3.107891 2.562994 3.125091 3.625030 32 H 3.131901 4.461698 5.200887 6.636384 7.615723 33 H 1.080477 2.854902 3.538949 4.812998 5.838224 34 H 4.374840 2.655332 1.924546 2.488035 3.075821 35 H 4.872751 2.750043 2.166474 1.092112 2.154498 36 H 8.144682 5.732866 5.869228 4.953819 5.683910 37 H 8.578951 6.487856 6.781063 6.303469 7.067091 38 H 10.039310 8.262419 8.510238 8.263378 8.882979 39 H 8.601847 7.243120 6.914367 7.064431 7.216367 40 H 6.851703 5.129262 4.619237 4.608379 4.789530 41 H 3.912892 3.807865 2.725420 3.871178 3.833187 42 H 5.363114 6.108962 5.433881 6.185464 6.094008 43 H 4.887223 5.066491 4.698357 5.102199 5.371846 44 H 2.733682 1.090368 2.190347 2.807903 4.226828 45 H 3.309031 1.090314 2.180517 2.761903 4.198669 46 H 6.023449 4.220527 2.781796 2.169512 1.092033 47 H 6.795332 4.715382 3.510905 2.171527 1.092347 48 H 5.800466 4.242375 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734891 6.613660 5.702191 0.000000 20 C 3.596573 2.537512 1.474678 4.227595 0.000000 21 C 4.716935 3.034779 2.503549 3.719584 1.400250 22 C 5.972915 4.411632 3.775462 2.453550 2.420879 23 C 6.316438 5.202716 4.266763 1.435436 2.792159 24 C 5.538482 4.939348 3.764799 2.453791 2.421012 25 C 4.155870 3.756633 2.486852 3.720105 1.399863 26 C 3.866641 6.243133 5.748586 10.258944 6.749637 27 C 4.882214 7.240927 6.555022 10.498487 7.364163 28 C 6.137887 8.534791 7.909059 11.834340 8.745682 29 C 6.585743 8.991420 8.551383 12.879864 9.539338 30 C 5.874191 8.214132 7.955368 12.694191 9.079971 31 C 4.527789 6.848307 6.598245 11.451448 7.747375 32 H 6.812153 8.021401 7.119111 8.896259 7.199047 33 H 5.697751 7.609038 7.193428 11.235061 8.049782 34 H 2.452978 4.195271 3.175506 7.072078 3.772349 35 H 2.120052 4.267314 4.329119 9.790054 5.699091 36 H 3.489709 1.079779 2.208781 6.611398 2.940070 37 H 4.822892 2.753575 2.729229 4.584743 2.161139 38 H 6.859517 5.077132 4.648614 2.675374 3.403673 39 H 6.179925 5.875684 4.633379 2.675759 3.403981 40 H 3.778659 4.023018 2.686507 4.593599 2.150938 41 H 4.904130 7.143519 6.283565 9.740570 6.905643 42 H 7.650932 10.059229 9.629225 13.898518 10.611238 43 H 6.517789 8.773205 8.654894 13.585943 9.854573 44 H 3.356327 5.095686 4.951268 9.788035 6.059526 45 H 2.579460 3.930850 3.509035 8.030044 4.423390 46 H 2.771812 4.805812 4.202419 8.590552 5.102892 47 H 2.697430 4.501068 4.416727 9.468502 5.611710 48 H 3.440357 5.716485 5.412509 10.249718 6.538510 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407633 1.399691 0.000000 24 C 2.789245 2.426715 1.399144 0.000000 25 C 2.414400 2.789163 2.407567 1.386119 0.000000 26 C 8.005925 9.042506 8.998180 7.904894 6.702709 27 C 8.678991 9.581268 9.337816 8.132031 7.056851 28 C 10.062189 10.964570 10.698333 9.472402 8.421637 29 C 10.818387 11.820456 11.681089 10.510618 9.378353 30 C 10.293837 11.396451 11.419674 10.343304 9.121412 31 C 8.937344 10.064394 10.147798 9.122062 7.867765 32 H 7.957298 8.390949 8.115211 7.366346 6.878035 33 H 9.046898 10.005279 10.067674 9.182969 8.135505 34 H 5.091741 5.978402 5.818369 4.709299 3.526900 35 H 6.793384 8.061473 8.385721 7.534691 6.162445 36 H 2.942641 4.261986 5.272402 5.281507 4.281308 37 H 1.084397 2.133400 3.385690 3.873406 3.401983 38 H 2.146847 1.083861 2.157584 3.408491 3.872999 39 H 3.873218 3.408601 2.157025 1.083981 2.147636 40 H 3.395692 3.872715 3.390747 2.142440 1.083569 41 H 8.239156 9.026504 8.651116 7.392590 6.419251 42 H 11.896388 12.887311 12.719938 11.529822 10.419484 43 H 11.021441 12.176227 12.282804 11.252770 9.998138 44 H 6.996842 8.149197 8.469563 7.717661 6.493490 45 H 5.341700 6.429163 6.724732 6.024375 4.851621 46 H 6.461632 7.448784 7.319160 6.159495 4.928013 47 H 6.817039 7.974615 8.117503 7.145020 5.828651 48 H 7.844135 8.946275 8.938112 7.824720 6.542639 26 27 28 29 30 26 C 0.000000 27 C 1.393750 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825212 2.428903 1.384947 0.000000 30 C 2.443019 2.785967 2.380730 1.390394 0.000000 31 C 1.394882 2.378962 2.720499 2.394068 1.384312 32 H 5.559811 5.492802 6.270277 7.037687 7.091144 33 H 3.049849 3.543612 3.918411 3.899898 3.446020 34 H 3.196770 3.609145 4.993486 5.876984 5.634935 35 H 2.758457 4.040164 4.998700 5.055756 4.099519 36 H 7.296783 8.316119 9.604952 10.031215 9.209449 37 H 8.304594 9.118372 10.487194 11.129015 10.480135 38 H 10.013829 10.597404 11.981587 12.807344 12.337620 39 H 8.131962 8.174663 9.461980 10.592997 10.567306 40 H 5.898298 6.137649 7.480699 8.486309 8.320384 41 H 2.146037 1.081634 2.145994 3.402900 3.867495 42 H 3.908192 3.404877 2.147695 1.083161 2.162223 43 H 3.410124 3.868860 3.377266 2.162205 1.083386 44 H 2.752660 3.992898 4.928454 4.987715 4.059038 45 H 3.461357 4.469140 5.690061 6.121646 5.430982 46 H 3.332394 3.678431 4.770659 5.476096 5.248254 47 H 4.010173 4.743011 5.666727 5.989921 5.425467 48 H 2.668749 3.205899 3.956671 4.270895 3.875545 31 32 33 34 35 31 C 0.000000 32 H 6.399894 0.000000 33 H 2.983913 4.162720 0.000000 34 H 4.434774 5.025310 4.939848 0.000000 35 H 2.823871 7.125619 4.717950 3.490895 0.000000 36 H 7.845969 8.835480 8.537849 5.235502 5.212388 37 H 9.101478 8.415036 9.218508 5.622214 6.806281 38 H 10.990925 9.137423 10.836997 6.999122 8.928244 39 H 9.422536 7.414248 9.463189 4.995942 8.072184 40 H 7.124752 6.525098 7.563336 2.752379 5.623859 41 H 3.367020 5.154725 4.126603 3.169561 4.522652 42 H 3.386796 7.796117 4.661892 6.930399 6.063041 43 H 2.135603 7.883702 3.961832 6.556506 4.572218 44 H 2.821671 5.161013 2.696182 3.633699 2.562625 45 H 4.113852 4.605384 3.796695 2.539882 3.070288 46 H 4.258915 7.389826 6.180198 2.647854 3.061402 47 H 4.432636 8.586471 6.758219 3.889023 2.512483 48 H 3.076700 7.833349 5.640787 3.742874 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.726908 2.457380 0.000000 39 H 6.291865 4.957347 4.303481 0.000000 40 H 4.747487 4.298106 4.956559 2.472106 0.000000 41 H 8.219255 8.790043 10.064951 7.332734 5.455349 42 H 11.095142 12.212085 13.878706 11.571433 9.507737 43 H 9.719476 11.124044 13.085631 11.529165 9.238629 44 H 5.985774 7.000203 8.945387 8.242371 6.075964 45 H 4.836362 5.447363 7.241165 6.598947 4.561348 46 H 5.816674 6.899122 8.475724 6.380744 4.040665 47 H 5.393040 7.007454 8.908437 7.556026 5.157834 48 H 6.714306 8.125847 9.936776 8.085750 5.700210 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475710 5.984663 4.538831 0.000000 45 H 4.538502 7.176811 6.087538 1.771949 0.000000 46 H 3.518060 6.435970 6.082677 4.762075 4.411334 47 H 4.911900 6.909371 6.005882 4.906862 4.853020 48 H 3.563929 5.172127 4.573724 4.424104 4.756259 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319098 0.0729731 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4771665314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4347102732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000062 -0.000007 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3641 3467. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000743 0.000002101 0.000001218 2 9 0.000000560 0.000002017 0.000001076 3 9 -0.000001690 -0.000000505 -0.000000662 4 8 -0.000000080 -0.000000526 0.000000173 5 7 -0.000000084 -0.000000064 0.000000444 6 7 0.000002722 -0.000001237 -0.000000135 7 7 0.000001936 -0.000001313 -0.000000515 8 7 -0.000000079 -0.000000043 0.000000555 9 7 0.000001719 -0.000003903 -0.000000244 10 6 0.000001565 -0.000001845 -0.000000691 11 6 0.000003207 -0.000000112 -0.000000424 12 6 0.000001074 0.000000082 0.000000854 13 6 0.000000094 -0.000000647 0.000000280 14 6 -0.000001325 0.000002141 0.000000939 15 6 -0.000001203 0.000001809 0.000000369 16 6 -0.000000126 0.000001480 -0.000000172 17 6 0.000001463 0.000001008 0.000000804 18 6 -0.000000032 0.000000443 0.000001849 19 6 -0.000002054 -0.000001466 -0.000003514 20 6 -0.000000804 -0.000000244 -0.000001097 21 6 -0.000000032 0.000000192 -0.000000649 22 6 0.000001493 -0.000001801 -0.000000386 23 6 -0.000000148 -0.000002186 -0.000000538 24 6 -0.000000216 -0.000001779 -0.000000767 25 6 -0.000001204 -0.000001149 -0.000001180 26 6 -0.000000581 0.000000401 -0.000000544 27 6 -0.000001267 0.000000237 0.000000231 28 6 -0.000000514 -0.000000012 0.000000104 29 6 -0.000001139 0.000000822 0.000000149 30 6 -0.000000873 0.000001509 0.000001588 31 6 0.000000262 0.000001687 0.000000274 32 1 0.000002166 -0.000002312 -0.000000978 33 1 0.000001648 0.000000059 0.000000430 34 1 -0.000000846 -0.000000120 -0.000000705 35 1 -0.000000219 0.000000985 0.000001090 36 1 0.000000410 0.000001502 0.000000740 37 1 0.000000938 0.000000104 0.000000212 38 1 0.000000824 -0.000000843 -0.000000437 39 1 -0.000000934 -0.000002160 -0.000001620 40 1 -0.000000929 -0.000000736 -0.000000815 41 1 -0.000001037 -0.000000731 -0.000000783 42 1 -0.000000986 0.000000707 0.000000130 43 1 0.000000033 0.000001691 0.000001058 44 1 0.000001914 0.000000980 0.000000781 45 1 0.000001312 0.000000121 0.000000257 46 1 -0.000001976 0.000000405 -0.000000192 47 1 -0.000002203 0.000001877 0.000000791 48 1 -0.000002020 0.000001377 0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003903 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002612 RMS 0.000000309 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 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 DE= -1.52D-10 DEPred=-2.42D-10 R= 6.29D-01 Trust test= 6.29D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00009 0.00182 0.00326 0.00435 0.00573 Eigenvalues --- 0.00628 0.00847 0.00954 0.01112 0.01223 Eigenvalues --- 0.01483 0.01615 0.01711 0.01828 0.01914 Eigenvalues --- 0.01928 0.01976 0.02048 0.02095 0.02179 Eigenvalues --- 0.02189 0.02213 0.02251 0.02298 0.02349 Eigenvalues --- 0.02383 0.02507 0.02582 0.02736 0.02780 Eigenvalues --- 0.03026 0.03373 0.03557 0.04369 0.04431 Eigenvalues --- 0.04780 0.04933 0.05080 0.05430 0.05534 Eigenvalues --- 0.05596 0.05650 0.06278 0.06362 0.07054 Eigenvalues --- 0.07731 0.07898 0.08308 0.08463 0.11062 Eigenvalues --- 0.11787 0.12460 0.12683 0.13085 0.13782 Eigenvalues --- 0.14115 0.14355 0.14713 0.14850 0.15135 Eigenvalues --- 0.15362 0.15536 0.15738 0.15889 0.16022 Eigenvalues --- 0.16798 0.17266 0.17954 0.18833 0.19310 Eigenvalues --- 0.20249 0.20808 0.20977 0.21240 0.21705 Eigenvalues --- 0.22093 0.22416 0.22590 0.22729 0.23245 Eigenvalues --- 0.23580 0.24614 0.25083 0.25302 0.26839 Eigenvalues --- 0.27900 0.27962 0.28241 0.28658 0.29231 Eigenvalues --- 0.30261 0.31300 0.32361 0.33141 0.33750 Eigenvalues --- 0.33862 0.34159 0.34322 0.34518 0.34718 Eigenvalues --- 0.35189 0.35309 0.35445 0.35530 0.35607 Eigenvalues --- 0.35782 0.35819 0.35867 0.36134 0.36314 Eigenvalues --- 0.37002 0.37090 0.37319 0.38819 0.40004 Eigenvalues --- 0.41190 0.41631 0.42404 0.42810 0.43189 Eigenvalues --- 0.44063 0.44903 0.45851 0.46899 0.47650 Eigenvalues --- 0.47752 0.48414 0.49077 0.49903 0.49968 Eigenvalues --- 0.50504 0.50888 0.52241 0.53448 0.58574 Eigenvalues --- 0.60041 0.63830 1.30935 Eigenvalue 1 is 8.70D-05 Eigenvector: D19 D34 D31 D37 D35 1 0.20559 0.20468 0.20465 0.19001 0.18782 D32 D18 D5 D17 D38 1 0.18779 0.18224 0.18077 0.18031 0.17315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 243 242 241 240 239 RFO step: Lambda=-3.88203190D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.23228 0.02966 0.65798 0.07912 0.00096 Iteration 1 RMS(Cart)= 0.00002016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63381 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90223 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00001 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 -0.00001 0.00000 -0.00001 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26447 0.00000 0.00001 0.00000 0.00001 1.26448 D6 -0.84896 0.00000 0.00001 0.00000 0.00001 -0.84895 D7 -2.95000 0.00000 0.00001 0.00000 0.00001 -2.94998 D8 0.00507 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06780 0.00000 0.00001 0.00000 0.00001 0.06781 D14 -1.58258 0.00000 -0.00003 0.00000 -0.00002 -1.58261 D15 2.55898 0.00000 -0.00003 0.00000 -0.00002 2.55896 D16 0.51528 0.00000 -0.00003 0.00000 -0.00002 0.51525 D17 1.48602 0.00000 -0.00003 0.00000 -0.00003 1.48600 D18 -0.65560 0.00000 -0.00003 0.00000 -0.00003 -0.65563 D19 -2.69930 0.00000 -0.00003 0.00000 -0.00003 -2.69933 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 -0.00001 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95271 0.00000 0.00000 0.00000 0.00000 0.95271 D31 3.07484 0.00000 0.00000 0.00000 -0.00001 3.07484 D32 -1.09203 0.00000 0.00000 0.00000 -0.00001 -1.09204 D33 3.07680 0.00000 0.00000 0.00000 -0.00001 3.07680 D34 -1.08425 0.00000 0.00000 0.00000 -0.00001 -1.08426 D35 1.03206 0.00000 0.00000 -0.00001 -0.00001 1.03205 D36 -1.11123 0.00000 0.00000 0.00000 0.00000 -1.11124 D37 1.01090 0.00000 0.00000 0.00000 -0.00001 1.01089 D38 3.12721 0.00000 0.00000 0.00000 -0.00001 3.12720 D39 -1.04233 0.00000 0.00000 0.00000 0.00001 -1.04232 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00001 0.00001 -3.13059 D42 3.12829 0.00000 0.00000 0.00000 0.00001 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00001 -1.02310 D44 1.04002 0.00000 0.00000 0.00001 0.00001 1.04003 D45 1.02372 0.00000 0.00000 0.00000 0.00001 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06455 0.00000 0.00000 0.00001 0.00001 -1.06454 D48 -0.02879 0.00000 0.00000 0.00001 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00001 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00001 0.00000 -2.13104 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 0.00000 0.00000 0.00000 1.00705 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 -0.00001 -0.00001 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 -0.00001 -0.00001 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08502 D61 -1.10170 0.00000 0.00000 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98880 D63 2.36967 0.00000 -0.00001 0.00000 -0.00001 2.36966 D64 -0.78751 0.00000 -0.00001 0.00001 -0.00001 -0.78752 D65 -1.76457 0.00000 -0.00001 0.00000 -0.00001 -1.76459 D66 1.36143 0.00000 -0.00001 0.00000 -0.00001 1.36142 D67 0.30965 0.00000 -0.00002 0.00000 -0.00002 0.30963 D68 -2.84753 0.00000 -0.00002 0.00000 -0.00002 -2.84755 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 -0.00001 0.00000 -0.00002 2.83194 D74 -0.30742 0.00000 -0.00001 0.00000 -0.00001 -0.30743 D75 -0.32082 0.00000 -0.00001 0.00000 -0.00001 -0.32084 D76 2.82298 0.00000 0.00000 0.00000 0.00000 2.82297 D77 3.13258 0.00000 0.00001 0.00000 0.00001 3.13259 D78 -0.02754 0.00000 0.00001 0.00000 0.00001 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13622 0.00000 -0.00001 0.00000 -0.00001 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00001 0.00000 0.00001 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13922 0.00000 -0.00001 0.00000 -0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13798 0.00000 -0.00001 -0.00001 -0.00002 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 0.00000 0.00000 -0.00001 0.00602 D92 -3.13156 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D94 0.00317 0.00000 0.00000 0.00000 0.00001 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14076 0.00000 -0.00001 0.00000 -0.00001 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13506 0.00000 -0.00001 0.00000 -0.00001 -3.13507 D99 3.13840 0.00000 0.00001 0.00000 0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 -0.00001 -0.00001 -3.10966 D102 0.02721 0.00000 0.00000 -0.00001 0.00000 0.02720 D103 0.00176 0.00000 0.00000 0.00000 -0.00001 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00001 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00001 0.00001 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00001 0.00000 0.00001 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13726 0.00000 -0.00001 0.00000 -0.00001 -3.13726 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00001 0.00000 0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00072 0.00000 0.00000 0.00000 -0.00001 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 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 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.437634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927827 6.677298 2 9 0 -2.006912 10.812464 2.835681 3 9 0 2.412112 9.469377 -0.000040 4 8 0 1.072970 8.393429 4.471284 5 7 0 1.117305 11.169735 5.084458 6 7 0 2.151876 10.906550 5.914679 7 7 0 2.699660 12.550932 4.462363 8 7 0 -0.511433 7.358190 6.486217 9 7 0 3.789737 4.281619 11.978426 10 6 0 3.071594 11.759351 5.503104 11 6 0 1.464054 12.145398 4.227342 12 6 0 -0.104841 10.396180 5.145364 13 6 0 -0.064470 9.169066 4.193477 14 6 0 -1.365221 8.319542 4.372191 15 6 0 -1.373848 7.104356 3.433544 16 6 0 -1.499423 7.859384 5.800382 17 6 0 -2.209287 7.235728 8.040561 18 6 0 -0.890988 7.007102 7.765321 19 6 0 2.997786 4.744014 11.268299 20 6 0 0.109632 6.428906 8.681356 21 6 0 -0.108407 6.398400 10.064189 22 6 0 0.832807 5.843500 10.916299 23 6 0 2.017447 5.315991 10.389519 24 6 0 2.251177 5.348720 9.010424 25 6 0 1.300499 5.902448 8.167260 26 6 0 0.062512 9.652426 2.751404 27 6 0 1.188028 9.325450 1.997191 28 6 0 1.313334 9.799664 0.701624 29 6 0 0.353056 10.600288 0.105848 30 6 0 -0.775476 10.932647 0.846895 31 6 0 -0.899173 10.457826 2.141329 32 1 0 4.042701 11.816660 5.974141 33 1 0 0.794526 12.524843 3.468933 34 1 0 0.904563 7.946433 5.320426 35 1 0 -2.219792 8.957175 4.135888 36 1 0 -2.757802 7.022129 8.945784 37 1 0 -1.011543 6.825574 10.485834 38 1 0 0.658248 5.825355 11.985858 39 1 0 3.169853 4.940166 8.605291 40 1 0 1.475283 5.924098 7.098100 41 1 0 1.961307 8.705388 2.430200 42 1 0 0.485576 10.953816 -0.909383 43 1 0 -1.558772 11.555952 0.432573 44 1 0 -0.946164 11.045222 4.900780 45 1 0 -0.210226 10.061474 6.177668 46 1 0 -0.494710 6.482383 3.614656 47 1 0 -2.270488 6.503048 3.599945 48 1 0 -1.365118 7.426782 2.389976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904218 0.000000 3 F 8.727973 5.419684 0.000000 4 O 4.649160 4.244126 4.789959 0.000000 5 N 5.471836 3.865924 5.515421 2.843558 0.000000 6 N 5.993599 5.175384 6.092380 3.092444 1.352358 7 N 7.660575 5.274484 5.430627 4.464418 2.190561 8 N 2.553182 5.243557 7.421305 2.764418 4.375567 9 N 9.348856 12.642898 13.126093 8.980255 10.105188 10 C 7.268944 5.814032 5.996957 4.048282 2.083785 11 C 6.607173 3.970017 5.092216 3.780175 1.344173 12 C 4.096406 3.020895 5.802517 2.419223 1.447666 13 C 4.035568 2.883999 4.879471 1.404479 2.488597 14 C 2.848919 2.997882 5.891246 2.441323 3.846278 15 C 3.717716 3.808974 5.631725 2.953901 5.045658 16 C 1.733257 4.215173 7.178933 2.944301 4.279980 17 C 1.718009 6.318606 9.539276 4.985300 5.939795 18 C 2.539609 6.326723 8.790569 4.077955 5.343012 19 C 8.191607 11.531789 12.233051 7.951262 9.114055 20 C 3.986074 7.607053 9.482221 4.744689 6.035605 21 C 4.704312 8.679840 10.820010 6.054451 7.004693 22 C 6.078625 9.902071 11.610670 6.935275 7.903170 23 C 6.760619 10.171881 11.195951 6.737074 7.951116 24 C 6.292514 9.279616 9.909297 5.591262 7.112178 25 C 4.975492 7.966992 8.981284 4.462846 6.105861 26 C 5.265217 2.373880 3.622785 2.358832 2.976232 27 C 6.429387 3.622419 2.346919 2.646325 3.596888 28 C 7.599751 4.074800 1.344893 4.030584 4.596168 29 C 7.843565 3.614755 2.351571 4.944242 5.069014 30 C 6.923840 2.342252 3.608210 4.795892 4.647125 31 C 5.599969 1.354613 4.065355 3.685074 3.637994 32 H 8.069530 6.888843 6.622643 4.774557 3.125379 33 H 6.765416 3.343846 4.897575 4.260379 2.133173 34 H 4.126956 4.781714 5.735802 0.974273 3.238921 35 H 2.848866 2.275512 6.230794 3.357467 4.114781 36 H 2.453894 7.229374 10.618136 6.047845 6.865051 37 H 4.432350 8.683945 11.343045 6.555774 7.251109 38 H 6.777328 10.756397 12.649770 7.952095 8.740849 39 H 7.114981 9.724772 9.753956 5.780308 7.444243 40 H 4.914955 7.361388 7.989383 3.627618 5.630240 41 H 6.571661 4.511202 2.587078 2.247773 3.718928 42 H 8.877738 4.500887 2.596537 5.987670 6.030906 43 H 7.363195 2.555099 4.506537 5.765311 5.380575 44 H 4.130780 2.333238 6.146491 3.360562 2.075366 45 H 3.541952 3.867938 6.737307 2.709375 2.045895 46 H 4.208337 4.652221 5.517044 2.616014 5.170123 47 H 3.467275 4.384592 6.609520 3.938462 5.954736 48 H 4.613230 3.474680 4.914452 3.348211 5.237590 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473335 6.432081 0.000000 9 N 9.129147 11.227689 7.624284 0.000000 10 C 1.320055 1.359440 5.759758 9.917762 0.000000 11 C 2.203395 1.321520 5.649993 11.283932 2.088249 12 C 2.438257 3.602037 3.345532 9.962245 3.475047 13 C 3.300542 4.376041 2.955622 9.967320 4.273125 14 C 4.630535 5.868224 2.474320 10.036594 5.726830 15 C 5.748343 6.878745 3.182296 10.375233 6.761214 16 C 4.757128 6.436863 1.302954 8.885035 6.016005 17 C 6.083918 8.071719 2.305144 7.760272 7.401997 18 C 5.281060 7.384872 1.379649 6.862048 6.588138 19 C 8.206928 10.361352 6.482040 1.159860 9.080633 20 C 5.645756 7.873204 2.463315 5.387457 6.876638 21 C 6.530752 8.781762 3.726326 4.831210 7.723710 22 C 7.238137 9.493581 4.871026 3.508706 8.325392 23 C 7.162166 9.377684 5.079525 2.595296 8.155070 24 C 6.362623 8.529821 4.247540 3.509260 7.353269 25 C 5.553378 7.738621 2.868481 4.832016 6.673666 26 C 3.993067 4.275894 4.420607 11.308214 4.589724 27 C 4.333081 4.331955 5.187450 11.481906 4.665096 28 C 5.394840 4.861536 6.538508 12.796392 5.475954 29 C 6.088684 5.318908 7.208859 13.881443 6.153393 30 C 5.852564 5.269442 6.681947 13.747302 6.096201 31 C 4.873236 4.766539 5.351274 12.525968 5.363067 32 H 2.099299 2.151369 6.393771 9.638064 1.080838 33 H 3.231555 2.148748 6.124037 12.220209 3.147835 34 H 3.266683 5.015979 1.926173 8.129209 4.389503 35 H 5.106432 6.101039 3.316518 10.930721 6.141680 36 H 6.955665 8.969539 3.347922 7.718651 8.262880 37 H 6.896161 9.101371 4.065799 5.634876 8.114294 38 H 8.056592 10.295811 5.827846 3.491332 9.113871 39 H 6.623701 8.678058 4.887656 3.492274 7.492297 40 H 5.165568 7.236099 2.525483 5.645530 6.256389 41 H 4.125897 4.411696 4.937677 10.680894 4.472378 42 H 7.024715 6.025662 8.283565 14.883928 6.961060 43 H 6.651626 5.946716 7.440748 14.657053 6.869639 44 H 3.262679 3.968804 4.036930 10.875116 4.124943 45 H 2.522468 4.196083 2.737457 9.113463 3.756084 46 H 5.645156 6.910130 3.002196 9.651554 6.643128 47 H 6.656285 7.875470 3.486561 10.576389 7.732307 48 H 6.074666 6.861058 4.184815 11.331502 6.938813 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346055 1.553553 0.000000 14 C 4.760562 2.549271 1.563836 0.000000 15 C 5.839170 3.921328 2.560273 1.535516 0.000000 16 C 5.443028 2.968036 2.521209 1.506480 2.487520 17 C 7.220729 4.774863 4.810206 3.917146 4.683996 18 C 6.668253 4.355233 4.256206 3.668886 4.359690 19 C 10.329951 8.891772 8.888847 8.909351 9.277165 20 C 7.372311 5.318693 5.261163 4.931388 5.495131 21 C 8.340827 6.338540 6.491823 6.137524 6.787132 22 C 9.211652 7.410113 7.553862 7.333994 7.902576 23 C 9.215176 7.603525 7.587588 7.528081 7.942589 24 C 8.348189 6.779849 6.569645 6.589182 6.879291 25 C 7.384045 5.594681 5.322112 5.229814 5.568193 26 C 3.218326 2.512414 1.526217 2.538101 3.003516 27 C 3.605810 3.567768 2.533156 3.629264 3.682334 28 C 4.237437 4.702540 3.806447 4.778963 4.684978 29 C 4.539646 5.064391 4.351027 5.133806 5.126139 30 C 4.232455 4.383422 3.849073 4.427621 4.658822 31 C 3.575498 3.107892 2.562995 3.125092 3.625037 32 H 3.131900 4.461697 5.200901 6.636393 7.615737 33 H 1.080477 2.854906 3.538938 4.812997 5.838218 34 H 4.374833 2.655335 1.924544 2.488028 3.075805 35 H 4.872766 2.750054 2.166478 1.092111 2.154495 36 H 8.144670 5.732854 5.869225 4.953818 5.683914 37 H 8.578917 6.487831 6.781051 6.303464 7.067091 38 H 10.039264 8.262391 8.510224 8.263372 8.882980 39 H 8.601835 7.243121 6.914372 7.064433 7.216364 40 H 6.851711 5.129277 4.619252 4.608384 4.789523 41 H 3.912882 3.807868 2.725420 3.871175 3.833179 42 H 5.363136 6.108970 5.433882 6.185457 6.093999 43 H 4.887248 5.066497 4.698358 5.102196 5.371847 44 H 2.733689 1.090367 2.190347 2.807908 4.226833 45 H 3.309036 1.090314 2.180515 2.761899 4.198664 46 H 6.023444 4.220530 2.781799 2.169517 1.092033 47 H 6.795332 4.715382 3.510904 2.171525 1.092348 48 H 5.800470 4.242380 2.824864 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226559 1.365994 0.000000 19 C 7.734891 6.613663 5.702192 0.000000 20 C 3.596572 2.537511 1.474676 4.227597 0.000000 21 C 4.716932 3.034779 2.503547 3.719584 1.400250 22 C 5.972914 4.411633 3.775461 2.453550 2.420879 23 C 6.316439 5.202718 4.266763 1.435436 2.792161 24 C 5.538483 4.939349 3.764799 2.453792 2.421013 25 C 4.155872 3.756632 2.486851 3.720108 1.399863 26 C 3.866640 6.243131 5.748588 10.258940 6.749639 27 C 4.882212 7.240926 6.555026 10.498487 7.364167 28 C 6.137884 8.534789 7.909061 11.834340 8.745686 29 C 6.585738 8.991414 8.551383 12.879862 9.539340 30 C 5.874187 8.214125 7.955367 12.694186 9.079971 31 C 4.527788 6.848302 6.598245 11.451442 7.747375 32 H 6.812148 8.021371 7.119092 8.896195 7.199023 33 H 5.697751 7.609035 7.193426 11.235024 8.049775 34 H 2.452974 4.195271 3.175509 7.072076 3.772353 35 H 2.120051 4.267313 4.329121 9.790053 5.699091 36 H 3.489710 1.079779 2.208781 6.611405 2.940070 37 H 4.822888 2.753575 2.729227 4.584743 2.161139 38 H 6.859514 5.077133 4.648612 2.675374 3.403673 39 H 6.179926 5.875685 4.633380 2.675761 3.403981 40 H 3.778661 4.023017 2.686507 4.593601 2.150938 41 H 4.904130 7.143521 6.283572 9.740574 6.905651 42 H 7.650926 10.059223 9.629225 13.898518 10.611240 43 H 6.517784 8.773197 8.654893 13.585937 9.854572 44 H 3.356328 5.095679 4.951267 9.788016 6.059523 45 H 2.579452 3.930834 3.509027 8.030022 4.423382 46 H 2.771818 4.805823 4.202426 8.590559 5.102895 47 H 2.697426 4.501070 4.416723 9.468504 5.611702 48 H 3.440356 5.716487 5.412509 10.249722 6.538509 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005918 9.042499 8.998180 7.904902 6.702719 27 C 8.678987 9.581265 9.337819 8.132041 7.056864 28 C 10.062185 10.964567 10.698337 9.472413 8.421649 29 C 10.818380 11.820450 11.681091 10.510628 9.378364 30 C 10.293827 11.396442 11.419672 10.343310 9.121421 31 C 8.937334 10.064386 10.147796 9.122068 7.867773 32 H 7.957244 8.390888 8.115166 7.366330 6.878034 33 H 9.046877 10.005253 10.067651 9.182957 8.135502 34 H 5.091738 5.978401 5.818371 4.709306 3.526911 35 H 6.793381 8.061471 8.385721 7.534694 6.162448 36 H 2.942646 4.261991 5.272407 5.281509 4.281307 37 H 1.084397 2.133401 3.385690 3.873406 3.401982 38 H 2.146847 1.083862 2.157584 3.408491 3.872999 39 H 3.873218 3.408600 2.157024 1.083981 2.147637 40 H 3.395691 3.872714 3.390748 2.142441 1.083569 41 H 8.239156 9.026505 8.651123 7.392604 6.419267 42 H 11.896382 12.887306 12.719941 11.529831 10.419494 43 H 11.021430 12.176218 12.282803 11.252776 9.998146 44 H 6.996826 8.149179 8.469553 7.717660 6.493497 45 H 5.341678 6.429141 6.724717 6.024372 4.851624 46 H 6.461637 7.448790 7.319165 6.159496 4.928012 47 H 6.817037 7.974615 8.117500 7.145012 5.828638 48 H 7.844134 8.946275 8.938113 7.824721 6.542638 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720500 2.394067 1.384311 32 H 5.559843 5.492852 6.270340 7.037749 7.091189 33 H 3.049832 3.543584 3.918388 3.899891 3.446024 34 H 3.196770 3.609145 4.993485 5.876983 5.634935 35 H 2.758457 4.040160 4.998693 5.055748 4.099514 36 H 7.296779 8.316118 9.604948 10.031208 9.209440 37 H 8.304583 9.118363 10.487184 11.129002 10.480120 38 H 10.013816 10.597396 11.981578 12.807332 12.337605 39 H 8.131972 8.174676 9.461995 10.593010 10.567316 40 H 5.898315 6.137669 7.480718 8.486326 8.320399 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377267 2.162205 1.083386 44 H 2.752658 3.992896 4.928454 4.987716 4.059038 45 H 3.461357 4.469142 5.690065 6.121650 5.430984 46 H 3.332398 3.678428 4.770653 5.476092 5.248255 47 H 4.010174 4.743006 5.666721 5.989915 5.425468 48 H 2.668754 3.205897 3.956666 4.270890 3.875548 31 32 33 34 35 31 C 0.000000 32 H 6.399922 0.000000 33 H 2.983909 4.162719 0.000000 34 H 4.434773 5.025327 4.939835 0.000000 35 H 2.823871 7.125634 4.717966 3.490892 0.000000 36 H 7.845962 8.835442 8.537845 5.235502 5.212385 37 H 9.101463 8.414968 9.218484 5.622208 6.806277 38 H 10.990909 9.137341 10.836961 6.999116 8.928239 39 H 9.422545 7.414243 9.463175 4.995950 8.072187 40 H 7.124767 6.525121 7.563341 2.752396 5.623863 41 H 3.367021 5.154778 4.126570 3.169562 4.522649 42 H 3.386796 7.796188 4.661891 6.930399 6.063032 43 H 2.135603 7.883746 3.961849 6.556505 4.572213 44 H 2.821668 5.161007 2.696195 3.633701 2.562641 45 H 4.113851 4.605376 3.796704 2.539884 3.070292 46 H 4.258923 7.389843 6.180186 2.647841 3.061403 47 H 4.432644 8.586480 6.758217 3.889006 2.512478 48 H 3.076712 7.833376 5.640784 3.742864 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336623 0.000000 38 H 4.726914 2.457379 0.000000 39 H 6.291868 4.957346 4.303481 0.000000 40 H 4.747486 4.298105 4.956559 2.472107 0.000000 41 H 8.219257 8.790038 10.064946 7.332751 5.455372 42 H 11.095134 12.212073 13.878695 11.571446 9.507753 43 H 9.719465 11.124028 13.085615 11.529174 9.238643 44 H 5.985764 7.000180 8.945360 8.242372 6.075980 45 H 4.836345 5.447334 7.241134 6.598946 4.561361 46 H 5.816686 6.899129 8.475731 6.380744 4.040661 47 H 5.393043 7.007455 8.908439 7.556017 5.157817 48 H 6.714308 8.125846 9.936776 8.085750 5.700208 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475709 5.984667 4.538834 0.000000 45 H 4.538506 7.176817 6.087541 1.771950 0.000000 46 H 3.518054 6.435962 6.082680 4.762082 4.411332 47 H 4.911893 6.909361 6.005883 4.906867 4.853012 48 H 3.563923 5.172119 4.573727 4.424112 4.756257 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319093 0.0729732 0.0655474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4766219137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4341656975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000001 0.000004 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1282 226. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3519 3441. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 0.000001827 0.000001210 2 9 0.000000361 0.000001878 0.000001210 3 9 -0.000001563 -0.000000472 -0.000000744 4 8 -0.000000523 -0.000000032 -0.000000383 5 7 0.000001495 -0.000000380 0.000000098 6 7 0.000002010 -0.000001721 -0.000000435 7 7 0.000002085 -0.000001467 -0.000000337 8 7 0.000000106 0.000000112 0.000000327 9 7 0.000000079 -0.000003291 -0.000001724 10 6 0.000001942 -0.000001298 -0.000000663 11 6 0.000001948 -0.000000243 0.000000043 12 6 0.000000780 0.000000267 0.000000342 13 6 0.000000060 0.000000112 0.000000123 14 6 -0.000000368 0.000001235 0.000000700 15 6 -0.000001805 0.000001332 0.000000295 16 6 -0.000000559 0.000001171 0.000001149 17 6 0.000000548 0.000001159 0.000000645 18 6 -0.000000407 0.000000966 -0.000000006 19 6 -0.000000342 -0.000002414 -0.000002086 20 6 -0.000000043 -0.000000231 -0.000000398 21 6 0.000000279 -0.000000590 0.000000196 22 6 0.000000707 -0.000001166 -0.000000514 23 6 -0.000000303 -0.000001519 -0.000000518 24 6 -0.000000567 -0.000001681 -0.000001575 25 6 -0.000000158 -0.000001058 -0.000000956 26 6 -0.000000826 0.000000743 0.000000282 27 6 -0.000000876 -0.000000066 -0.000000185 28 6 -0.000001209 0.000000300 -0.000000325 29 6 -0.000000991 0.000000765 0.000000412 30 6 0.000000030 0.000001328 0.000000742 31 6 0.000000225 0.000001010 0.000000679 32 1 0.000002354 -0.000002536 -0.000001083 33 1 0.000001720 -0.000000035 0.000000406 34 1 -0.000000577 -0.000000403 -0.000000015 35 1 -0.000000274 0.000001805 0.000001101 36 1 0.000000457 0.000001426 0.000000999 37 1 0.000000831 0.000000143 0.000000260 38 1 0.000000799 -0.000001134 -0.000000561 39 1 -0.000000997 -0.000002239 -0.000001692 40 1 -0.000000973 -0.000000914 -0.000000670 41 1 -0.000001031 -0.000000773 -0.000000590 42 1 -0.000001049 0.000000758 0.000000371 43 1 -0.000000065 0.000001869 0.000001165 44 1 0.000001355 0.000000810 0.000000904 45 1 0.000001282 0.000000365 0.000000535 46 1 -0.000002004 0.000000831 0.000000108 47 1 -0.000002024 0.000001918 0.000000739 48 1 -0.000001892 0.000001535 0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 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 0.000000671 RMS 0.000000170 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 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 DE= -4.41D-11 DEPred=-6.44D-11 R= 6.85D-01 Trust test= 6.85D-01 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00103 0.00171 0.00218 0.00364 0.00488 Eigenvalues --- 0.00651 0.00778 0.00863 0.01053 0.01331 Eigenvalues --- 0.01565 0.01605 0.01681 0.01817 0.01895 Eigenvalues --- 0.01950 0.01964 0.02025 0.02066 0.02158 Eigenvalues --- 0.02187 0.02214 0.02228 0.02349 0.02368 Eigenvalues --- 0.02435 0.02471 0.02564 0.02815 0.02867 Eigenvalues --- 0.03063 0.03419 0.03702 0.03999 0.04488 Eigenvalues --- 0.04835 0.05019 0.05085 0.05223 0.05570 Eigenvalues --- 0.05624 0.05818 0.05998 0.06637 0.07101 Eigenvalues --- 0.07502 0.08071 0.08396 0.08541 0.10972 Eigenvalues --- 0.11173 0.12503 0.12884 0.13098 0.13519 Eigenvalues --- 0.14216 0.14607 0.14739 0.14955 0.15183 Eigenvalues --- 0.15399 0.15568 0.15748 0.16120 0.16165 Eigenvalues --- 0.16233 0.17129 0.18248 0.18947 0.19389 Eigenvalues --- 0.19797 0.20407 0.20872 0.20910 0.21729 Eigenvalues --- 0.22325 0.22493 0.22622 0.23091 0.23638 Eigenvalues --- 0.23940 0.24553 0.24887 0.26395 0.27169 Eigenvalues --- 0.27670 0.28318 0.28835 0.29419 0.30084 Eigenvalues --- 0.30739 0.32234 0.32917 0.33296 0.33634 Eigenvalues --- 0.33872 0.34062 0.34442 0.34541 0.34866 Eigenvalues --- 0.35005 0.35265 0.35440 0.35659 0.35693 Eigenvalues --- 0.35743 0.35911 0.36095 0.36184 0.36378 Eigenvalues --- 0.36613 0.37116 0.37742 0.39131 0.39591 Eigenvalues --- 0.41624 0.41897 0.42077 0.42726 0.43260 Eigenvalues --- 0.44635 0.45203 0.46265 0.47068 0.47510 Eigenvalues --- 0.48327 0.48386 0.49179 0.49936 0.50586 Eigenvalues --- 0.50883 0.51240 0.52999 0.53461 0.58012 Eigenvalues --- 0.60066 0.63674 1.33182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 244 243 242 241 240 RFO step: Lambda=-1.75201003D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.72966 0.49056 -0.08861 -0.14605 0.01443 Iteration 1 RMS(Cart)= 0.00003679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00001 0.00000 1.95450 A16 1.90063 0.00000 0.00000 -0.00001 -0.00001 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00001 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 -0.00001 -0.00001 2.09184 A58 2.09285 0.00000 0.00000 0.00001 0.00001 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12762 0.00000 0.00000 0.00001 0.00001 3.12763 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26448 0.00000 -0.00001 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 -0.00001 0.00000 -0.00001 -0.84895 D7 -2.94998 0.00000 -0.00001 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00507 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00001 0.00000 0.06781 D14 -1.58261 0.00000 0.00001 0.00003 0.00004 -1.58257 D15 2.55896 0.00000 0.00001 0.00002 0.00004 2.55899 D16 0.51525 0.00000 0.00001 0.00002 0.00004 0.51529 D17 1.48600 0.00000 0.00002 0.00003 0.00004 1.48604 D18 -0.65563 0.00000 0.00002 0.00003 0.00004 -0.65559 D19 -2.69933 0.00000 0.00002 0.00003 0.00004 -2.69929 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 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 -0.00001 -0.00001 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00001 -0.00852 D27 -3.13584 0.00000 0.00000 -0.00001 0.00000 -3.13584 D28 0.01515 0.00000 0.00000 0.00000 -0.00001 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 -0.00001 -3.13630 D30 0.95271 0.00000 0.00000 0.00001 0.00002 0.95272 D31 3.07484 0.00000 0.00000 0.00001 0.00002 3.07485 D32 -1.09204 0.00000 0.00000 0.00001 0.00001 -1.09202 D33 3.07680 0.00000 0.00000 0.00001 0.00001 3.07681 D34 -1.08426 0.00000 0.00000 0.00001 0.00001 -1.08424 D35 1.03205 0.00000 0.00000 0.00001 0.00001 1.03206 D36 -1.11124 0.00000 0.00000 0.00001 0.00001 -1.11122 D37 1.01089 0.00000 0.00000 0.00001 0.00001 1.01091 D38 3.12720 0.00000 0.00000 0.00001 0.00001 3.12722 D39 -1.04232 0.00000 0.00000 0.00001 0.00001 -1.04232 D40 1.08946 0.00000 0.00000 0.00001 0.00001 1.08947 D41 -3.13059 0.00000 0.00000 0.00001 0.00001 -3.13058 D42 3.12830 0.00000 0.00000 0.00001 0.00001 3.12831 D43 -1.02310 0.00000 0.00000 0.00001 0.00001 -1.02309 D44 1.04003 0.00000 0.00000 0.00001 0.00001 1.04004 D45 1.02373 0.00000 0.00000 0.00001 0.00001 1.02374 D46 -3.12767 0.00000 0.00000 0.00001 0.00001 -3.12766 D47 -1.06454 0.00000 0.00000 0.00001 0.00001 -1.06453 D48 -0.02879 0.00000 0.00000 0.00001 0.00001 -0.02878 D49 -3.13850 0.00000 0.00000 0.00001 0.00001 -3.13849 D50 2.04345 0.00000 0.00000 0.00001 0.00001 2.04346 D51 -1.06626 0.00000 0.00000 0.00001 0.00001 -1.06625 D52 -2.13104 0.00000 0.00000 0.00001 0.00001 -2.13103 D53 1.04244 0.00000 0.00000 0.00001 0.00001 1.04244 D54 1.00705 0.00000 0.00000 -0.00001 -0.00001 1.00705 D55 3.10352 0.00000 0.00000 -0.00001 -0.00001 3.10351 D56 -1.08916 0.00000 0.00000 -0.00001 -0.00001 -1.08917 D57 -1.13153 0.00000 0.00000 -0.00001 -0.00001 -1.13154 D58 0.96493 0.00000 0.00000 -0.00001 -0.00001 0.96492 D59 3.05544 0.00000 0.00000 -0.00001 -0.00001 3.05543 D60 3.08502 0.00000 0.00000 -0.00001 -0.00001 3.08501 D61 -1.10170 0.00000 0.00000 0.00000 -0.00001 -1.10171 D62 0.98880 0.00000 0.00000 -0.00001 -0.00001 0.98880 D63 2.36966 0.00000 0.00001 0.00001 0.00001 2.36967 D64 -0.78752 0.00000 0.00000 0.00002 0.00002 -0.78750 D65 -1.76459 0.00000 0.00001 0.00000 0.00001 -1.76457 D66 1.36142 0.00000 0.00001 0.00002 0.00002 1.36144 D67 0.30963 0.00000 0.00001 0.00000 0.00001 0.30964 D68 -2.84755 0.00000 0.00001 0.00001 0.00002 -2.84753 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01465 D70 3.13763 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83194 0.00000 0.00001 0.00002 0.00003 2.83197 D74 -0.30743 0.00000 0.00000 0.00002 0.00003 -0.30740 D75 -0.32084 0.00000 0.00001 0.00002 0.00003 -0.32081 D76 2.82297 0.00000 0.00000 0.00002 0.00003 2.82300 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 -0.00001 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00729 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00001 -0.00001 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00039 D91 0.00602 0.00000 0.00000 -0.00001 -0.00001 0.00601 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 -0.00001 0.00001 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00001 0.00001 0.00319 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00001 -3.13506 D99 3.13840 0.00000 0.00000 0.00001 0.00000 3.13841 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 -0.00001 -0.00001 -3.10967 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 -0.00001 0.00000 0.00175 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00001 0.00001 -0.02213 D106 3.10873 0.00000 0.00000 0.00001 0.00001 3.10873 D107 -3.13280 0.00000 0.00000 0.00001 0.00000 -3.13279 D108 -0.00193 0.00000 0.00000 0.00001 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 -0.00001 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 -0.00001 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.983328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992916 7.927808 6.677285 2 9 0 -2.006889 10.812498 2.835712 3 9 0 2.412079 9.469345 -0.000068 4 8 0 1.072979 8.393407 4.471267 5 7 0 1.117324 11.169726 5.084455 6 7 0 2.151928 10.906513 5.914626 7 7 0 2.699645 12.550961 4.462358 8 7 0 -0.511431 7.358195 6.486219 9 7 0 3.789719 4.281647 11.978463 10 6 0 3.071624 11.759338 5.503051 11 6 0 1.464032 12.145429 4.227369 12 6 0 -0.104816 10.396163 5.145374 13 6 0 -0.064459 9.169056 4.193475 14 6 0 -1.365215 8.319541 4.372188 15 6 0 -1.373847 7.104358 3.433538 16 6 0 -1.499421 7.859377 5.800376 17 6 0 -2.209293 7.235717 8.040553 18 6 0 -0.890991 7.007100 7.765319 19 6 0 2.997773 4.744034 11.268326 20 6 0 0.109627 6.428909 8.681359 21 6 0 -0.108435 6.398368 10.064188 22 6 0 0.832775 5.843468 10.916303 23 6 0 2.017438 5.316001 10.389533 24 6 0 2.251193 5.348768 9.010444 25 6 0 1.300515 5.902489 8.167274 26 6 0 0.062515 9.652426 2.751404 27 6 0 1.188019 9.325437 1.997178 28 6 0 1.313314 9.799650 0.701610 29 6 0 0.353042 10.600290 0.105848 30 6 0 -0.775476 10.932666 0.846910 31 6 0 -0.899166 10.457843 2.141345 32 1 0 4.042749 11.816633 5.974053 33 1 0 0.794472 12.524907 3.469005 34 1 0 0.904575 7.946409 5.320408 35 1 0 -2.219783 8.957177 4.135885 36 1 0 -2.757815 7.022112 8.945771 37 1 0 -1.011589 6.825509 10.485828 38 1 0 0.658197 5.825293 11.985858 39 1 0 3.169887 4.940246 8.605320 40 1 0 1.475318 5.924163 7.098118 41 1 0 1.961293 8.705362 2.430177 42 1 0 0.485555 10.953817 -0.909384 43 1 0 -1.558767 11.555983 0.432598 44 1 0 -0.946142 11.045207 4.900810 45 1 0 -0.210184 10.061443 6.177675 46 1 0 -0.494709 6.482382 3.614642 47 1 0 -2.270488 6.503051 3.599942 48 1 0 -1.365122 7.426786 2.389970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904219 0.000000 3 F 8.727963 5.419685 0.000000 4 O 4.649171 4.244129 4.789956 0.000000 5 N 5.471855 3.865897 5.515438 2.843574 0.000000 6 N 5.993642 5.175356 6.092351 3.092430 1.352358 7 N 7.660593 5.274438 5.430681 4.464457 2.190560 8 N 2.553181 5.243549 7.421306 2.764426 4.375563 9 N 9.348856 12.642886 13.126131 8.980269 10.105181 10 C 7.268981 5.813991 5.996948 4.048290 2.083784 11 C 6.607178 3.969976 5.092292 3.780222 1.344173 12 C 4.096418 3.020887 5.802527 2.419225 1.447665 13 C 4.035575 2.884000 4.879469 1.404480 2.488601 14 C 2.848918 2.997889 5.891233 2.441324 3.846280 15 C 3.717707 3.808995 5.631701 2.953894 5.045659 16 C 1.733256 4.215173 7.178927 2.944310 4.279989 17 C 1.718009 6.318599 9.539275 4.985314 5.939808 18 C 2.539609 6.326714 8.790573 4.077965 5.343015 19 C 8.191608 11.531777 12.233083 7.951274 9.114048 20 C 3.986074 7.607041 9.482232 4.744699 6.035604 21 C 4.704310 8.679835 10.820035 6.054477 7.004719 22 C 6.078623 9.902065 11.610700 6.935299 7.903192 23 C 6.760619 10.171868 11.195974 6.737084 7.951111 24 C 6.292516 9.279597 9.909308 5.591256 7.112145 25 C 4.975493 7.966973 8.981287 4.462837 6.105827 26 C 5.265216 2.373880 3.622785 2.358833 2.976230 27 C 6.429383 3.622420 2.346919 2.646324 3.596898 28 C 7.599743 4.074801 1.344893 4.030582 4.596177 29 C 7.843556 3.614756 2.351571 4.944241 5.069014 30 C 6.923834 2.342253 3.608211 4.795892 4.647114 31 C 5.599965 1.354613 4.065356 3.685077 3.637981 32 H 8.069577 6.888802 6.622611 4.774556 3.125378 33 H 6.765404 3.343805 4.897711 4.260445 2.133173 34 H 4.126971 4.781715 5.735798 0.974273 3.238936 35 H 2.848868 2.275519 6.230776 3.357469 4.114783 36 H 2.453893 7.229366 10.618135 6.047861 6.865068 37 H 4.432350 8.683950 11.343077 6.555812 7.251160 38 H 6.777326 10.756396 12.649808 7.952127 8.740888 39 H 7.114983 9.724748 9.753959 5.780288 7.444188 40 H 4.914958 7.361365 7.989373 3.627587 5.630180 41 H 6.571658 4.511202 2.587078 2.247769 3.718946 42 H 8.877727 4.500888 2.596537 5.987669 6.030908 43 H 7.363188 2.555101 4.506537 5.765312 5.380560 44 H 4.130777 2.333231 6.146510 3.360565 2.075360 45 H 3.541977 3.867938 6.737310 2.709369 2.045898 46 H 4.208334 4.652239 5.517019 2.616003 5.170125 47 H 3.467257 4.384616 6.609494 3.938454 5.954737 48 H 4.613220 3.474708 4.914426 3.348207 5.237593 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473339 6.432094 0.000000 9 N 9.129147 11.227717 7.624289 0.000000 10 C 1.320055 1.359440 5.759771 9.917786 0.000000 11 C 2.203396 1.321520 5.649997 11.283942 2.088249 12 C 2.438257 3.602036 3.345512 9.962219 3.475046 13 C 3.300529 4.376054 2.955618 9.967321 4.273121 14 C 4.630533 5.868230 2.474320 10.036600 5.726831 15 C 5.748328 6.878757 3.182304 10.375252 6.761208 16 C 4.757147 6.436878 1.302954 8.885038 6.016024 17 C 6.083959 8.071739 2.305145 7.760271 7.402037 18 C 5.281083 7.384890 1.379649 6.862049 6.588166 19 C 8.206930 10.361379 6.482044 1.159860 9.080657 20 C 5.645772 7.873225 2.463316 5.387458 6.876666 21 C 6.530810 8.781811 3.726330 4.831207 7.723778 22 C 7.238188 9.493633 4.871029 3.508702 8.325458 23 C 7.162172 9.377710 5.079527 2.595297 8.155097 24 C 6.362584 8.529816 4.247540 3.509266 7.353252 25 C 5.553340 7.738613 2.868479 4.832021 6.673649 26 C 3.993038 4.275900 4.420605 11.308224 4.589703 27 C 4.333050 4.331989 5.187452 11.481929 4.665081 28 C 5.394808 4.861569 6.538509 12.796419 5.475935 29 C 6.088650 5.318913 7.208857 13.881461 6.153363 30 C 5.852531 5.269422 6.681943 13.747309 6.096163 31 C 4.873206 4.766517 5.351270 12.525970 5.363034 32 H 2.099299 2.151369 6.393789 9.638100 1.080838 33 H 3.231556 2.148747 6.124042 12.220218 3.147834 34 H 3.266681 5.016017 1.926183 8.129220 4.389520 35 H 5.106436 6.101036 3.316517 10.930724 6.141680 36 H 6.955716 8.969561 3.347923 7.718650 8.262928 37 H 6.896254 9.101442 4.065807 5.634869 8.114392 38 H 8.056667 10.295880 5.827851 3.491322 9.113962 39 H 6.623626 8.678032 4.887654 3.492283 7.492245 40 H 5.165488 7.236066 2.525478 5.645536 6.256332 41 H 4.125869 4.411752 4.937681 10.680925 4.472377 42 H 7.024682 6.025669 8.283564 14.883949 6.961030 43 H 6.651594 5.946682 7.440744 14.657055 6.869597 44 H 3.262682 3.968790 4.036899 10.875077 4.124938 45 H 2.522481 4.196083 2.737426 9.113419 3.756092 46 H 5.645136 6.910150 3.002213 9.651583 6.643123 47 H 6.656275 7.875480 3.486566 10.576405 7.732304 48 H 6.074648 6.861071 4.184824 11.331526 6.938803 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346077 1.553554 0.000000 14 C 4.760571 2.549270 1.563835 0.000000 15 C 5.839189 3.921327 2.560270 1.535516 0.000000 16 C 5.443037 2.968035 2.521211 1.506480 2.487518 17 C 7.220732 4.774862 4.810210 3.917147 4.683995 18 C 6.668257 4.355219 4.256205 3.668886 4.359695 19 C 10.329961 8.891747 8.888847 8.909356 9.277181 20 C 7.372316 5.318672 5.261160 4.931389 5.495139 21 C 8.340853 6.338542 6.491835 6.137529 6.787136 22 C 9.211680 7.410110 7.553871 7.333998 7.902581 23 C 9.215184 7.603500 7.587586 7.528083 7.942601 24 C 8.348175 6.779803 6.569629 6.589181 6.879309 25 C 7.384030 5.594635 5.322094 5.229812 5.568210 26 C 3.218352 2.512416 1.526217 2.538097 3.003514 27 C 3.605869 3.567774 2.533155 3.629256 3.682320 28 C 4.237496 4.702548 3.806446 4.778952 4.684962 29 C 4.539679 5.064397 4.351027 5.133798 5.126130 30 C 4.232456 4.383424 3.849073 4.427618 4.658823 31 C 3.575493 3.107891 2.562996 3.125092 3.625045 32 H 3.131900 4.461697 5.200892 6.636392 7.615726 33 H 1.080477 2.854906 3.538977 4.813013 5.838256 34 H 4.374872 2.655334 1.924544 2.488030 3.075799 35 H 4.872763 2.750061 2.166479 1.092111 2.154493 36 H 8.144673 5.732856 5.869229 4.953818 5.683911 37 H 8.578961 6.487855 6.781075 6.303473 7.067092 38 H 10.039305 8.262400 8.510241 8.263379 8.882983 39 H 8.601806 7.243061 6.914347 7.064431 7.216386 40 H 6.851678 5.129212 4.619220 4.608379 4.789546 41 H 3.912957 3.807874 2.725418 3.871165 3.833159 42 H 5.363170 6.108978 5.433881 6.185448 6.093988 43 H 4.887233 5.066499 4.698359 5.102195 5.371853 44 H 2.733669 1.090367 2.190349 2.807903 4.226832 45 H 3.309032 1.090314 2.180513 2.761902 4.198661 46 H 6.023472 4.220526 2.781795 2.169518 1.092033 47 H 6.795346 4.715380 3.510901 2.171524 1.092348 48 H 5.800495 4.242384 2.824865 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226559 1.365994 0.000000 19 C 7.734894 6.613663 5.702193 0.000000 20 C 3.596573 2.537511 1.474676 4.227599 0.000000 21 C 4.716936 3.034775 2.503547 3.719583 1.400250 22 C 5.972916 4.411629 3.775461 2.453547 2.420879 23 C 6.316440 5.202718 4.266764 1.435437 2.792162 24 C 5.538483 4.939352 3.764800 2.453796 2.421013 25 C 4.155870 3.756635 2.486851 3.720111 1.399862 26 C 3.866639 6.243131 5.748588 10.258948 6.749640 27 C 4.882210 7.240927 6.555030 10.498506 7.364175 28 C 6.137879 8.534787 7.909063 11.834362 8.745693 29 C 6.585733 8.991410 8.551382 12.879877 9.539342 30 C 5.874183 8.214119 7.955363 12.694191 9.079968 31 C 4.527786 6.848298 6.598241 11.451443 7.747371 32 H 6.812172 8.021424 7.119131 8.896233 7.199064 33 H 5.697756 7.609021 7.193421 11.235032 8.049773 34 H 2.452986 4.195288 3.175523 7.072086 3.772365 35 H 2.120052 4.267314 4.329121 9.790056 5.699090 36 H 3.489710 1.079779 2.208783 6.611406 2.940073 37 H 4.822896 2.753568 2.729229 4.584739 2.161140 38 H 6.859518 5.077128 4.648612 2.675368 3.403674 39 H 6.179925 5.875690 4.633380 2.675766 3.403982 40 H 3.778659 4.023024 2.686509 4.593605 2.150938 41 H 4.904128 7.143526 6.283578 9.740600 6.905663 42 H 7.650920 10.059217 9.629223 13.898535 10.611242 43 H 6.517780 8.773190 8.654887 13.585938 9.854566 44 H 3.356315 5.095660 4.951239 9.787978 6.059489 45 H 2.579454 3.930837 3.509006 8.029979 4.423349 46 H 2.771822 4.805829 4.202438 8.590585 5.102911 47 H 2.697420 4.501063 4.416723 9.468517 5.611705 48 H 3.440355 5.716486 5.412515 10.249742 6.538518 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789243 2.426712 1.399143 0.000000 25 C 2.414398 2.789161 2.407567 1.386121 0.000000 26 C 8.005931 9.042512 8.998184 7.904895 6.702710 27 C 8.679008 9.581288 9.337833 8.132043 7.056862 28 C 10.062205 10.964590 10.698353 9.472417 8.421649 29 C 10.818394 11.820466 11.681100 10.510627 9.378359 30 C 10.293834 11.396450 11.419673 10.343303 9.121411 31 C 8.937340 10.064391 10.147795 9.122058 7.867762 32 H 7.957332 8.390976 8.115206 7.366317 6.878021 33 H 9.046888 10.005266 10.067656 9.182949 8.135493 34 H 5.091765 5.978424 5.818379 4.709297 3.526900 35 H 6.793385 8.061474 8.385722 7.534691 6.162444 36 H 2.942639 4.261986 5.272410 5.281516 4.281314 37 H 1.084397 2.133399 3.385689 3.873405 3.401982 38 H 2.146847 1.083862 2.157584 3.408489 3.872998 39 H 3.873217 3.408599 2.157023 1.083982 2.147638 40 H 3.395691 3.872713 3.390747 2.142441 1.083569 41 H 8.239182 9.026534 8.651143 7.392610 6.419268 42 H 11.896396 12.887323 12.719952 11.529833 10.419491 43 H 11.021433 12.176221 12.282800 11.252766 9.998135 44 H 6.996810 8.149159 8.469515 7.717607 6.493443 45 H 5.341672 6.429127 6.724676 6.024306 4.851558 46 H 6.461649 7.448803 7.319185 6.159524 4.928038 47 H 6.817031 7.974611 8.117508 7.145033 5.828658 48 H 7.844140 8.946284 8.938128 7.824741 6.542656 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825211 2.428903 1.384948 0.000000 30 C 2.443019 2.785968 2.380731 1.390396 0.000000 31 C 1.394884 2.378964 2.720501 2.394068 1.384311 32 H 5.559813 5.492821 6.270302 7.037702 7.091141 33 H 3.049895 3.543694 3.918507 3.899978 3.446063 34 H 3.196771 3.609143 4.993483 5.876981 5.634935 35 H 2.758449 4.040148 4.998678 5.055734 4.099504 36 H 7.296780 8.316120 9.604947 10.031203 9.209433 37 H 8.304606 9.118393 10.487212 11.129024 10.480135 38 H 10.013836 10.597426 11.981608 12.807355 12.337618 39 H 8.131957 8.174670 9.461992 10.593004 10.567303 40 H 5.898295 6.137653 7.480706 8.486313 8.320383 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162225 43 H 3.410124 3.868861 3.377266 2.162205 1.083386 44 H 2.752666 3.992909 4.928471 4.987733 4.059051 45 H 3.461357 4.469142 5.690067 6.121655 5.430988 46 H 3.332396 3.678413 4.770637 5.476083 5.248257 47 H 4.010172 4.742993 5.666704 5.989906 5.425471 48 H 2.668756 3.205884 3.956648 4.270882 3.875553 31 32 33 34 35 31 C 0.000000 32 H 6.399882 0.000000 33 H 2.983932 4.162718 0.000000 34 H 4.434775 5.025338 4.939886 0.000000 35 H 2.823866 7.125634 4.717962 3.490897 0.000000 36 H 7.845957 8.835509 8.537826 5.235521 5.212386 37 H 9.101478 8.415092 9.218504 5.622247 6.806286 38 H 10.990921 9.137458 10.836983 6.999146 8.928244 39 H 9.422529 7.414186 9.463161 4.995928 8.072183 40 H 7.124748 6.525062 7.563322 2.752359 5.623858 41 H 3.367022 5.154758 4.126689 3.169558 4.522637 42 H 3.386796 7.796140 4.661979 6.930397 6.063016 43 H 2.135603 7.883695 3.961858 6.556506 4.572206 44 H 2.821675 5.161006 2.696167 3.633698 2.562644 45 H 4.113854 4.605388 3.796694 2.539875 3.070309 46 H 4.258930 7.389830 6.180236 2.647831 3.061403 47 H 4.432653 8.586473 6.758245 3.888998 2.512477 48 H 3.076725 7.833357 5.640834 3.742860 2.474017 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.726906 2.457378 0.000000 39 H 6.291877 4.957345 4.303480 0.000000 40 H 4.747497 4.298106 4.956558 2.472107 0.000000 41 H 8.219262 8.790073 10.064984 7.332747 5.455356 42 H 11.095127 12.212094 13.878719 11.571442 9.507741 43 H 9.719456 11.124038 13.085624 11.529160 9.238627 44 H 5.985747 7.000183 8.945351 8.242308 6.075913 45 H 4.836354 5.447358 7.241135 6.598864 4.561274 46 H 5.816691 6.899138 8.475742 6.380776 4.040695 47 H 5.393032 7.007441 8.908430 7.556046 5.157849 48 H 6.714304 8.125850 9.936783 8.085775 5.700231 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475721 5.984686 4.538845 0.000000 45 H 4.538503 7.176823 6.087547 1.771951 0.000000 46 H 3.518031 6.435951 6.082685 4.762079 4.411323 47 H 4.911872 6.909350 6.005892 4.906865 4.853010 48 H 3.563903 5.172107 4.573738 4.424120 4.756260 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319096 0.0729731 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4759326398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334764728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000016 -0.000013 0.000018 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3636. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3667 3569. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3636. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3042 2472. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 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 -0.000000305 0.000001911 0.000001328 2 9 -0.000000132 0.000001902 0.000001188 3 9 -0.000001706 -0.000000300 -0.000000733 4 8 -0.000001539 0.000000290 -0.000000365 5 7 0.000001259 -0.000001215 0.000000543 6 7 0.000001909 -0.000001277 -0.000000823 7 7 0.000002732 -0.000001467 -0.000000042 8 7 0.000000704 -0.000000880 0.000000282 9 7 0.000000672 -0.000003387 -0.000001203 10 6 0.000002363 -0.000000990 -0.000000549 11 6 0.000001843 -0.000000427 -0.000000336 12 6 0.000000950 0.000000069 0.000000589 13 6 0.000000583 0.000001075 0.000000238 14 6 -0.000000659 0.000000457 0.000000458 15 6 -0.000001972 0.000000675 -0.000000080 16 6 -0.000000628 0.000002461 0.000001197 17 6 0.000001061 0.000000902 0.000000024 18 6 -0.000001139 0.000001054 0.000000543 19 6 -0.000001298 -0.000002298 -0.000003651 20 6 -0.000000313 -0.000000146 0.000000057 21 6 0.000000036 -0.000000739 -0.000000050 22 6 0.000001024 -0.000000959 -0.000000269 23 6 -0.000000234 -0.000001212 0.000001374 24 6 -0.000000279 -0.000002248 -0.000002408 25 6 0.000000215 -0.000001214 -0.000001065 26 6 -0.000000248 0.000000922 0.000000092 27 6 -0.000001724 -0.000000031 0.000000215 28 6 -0.000000635 0.000000210 -0.000000540 29 6 -0.000001467 0.000000855 0.000000522 30 6 -0.000000009 0.000001269 0.000000361 31 6 0.000001560 0.000000424 0.000001041 32 1 0.000002261 -0.000002515 -0.000001054 33 1 0.000001622 -0.000000357 0.000000222 34 1 -0.000000643 -0.000000112 0.000000096 35 1 0.000000050 0.000001919 0.000001323 36 1 0.000000658 0.000001473 0.000000925 37 1 0.000000834 0.000000280 0.000000099 38 1 0.000000785 -0.000001006 -0.000000740 39 1 -0.000001077 -0.000002216 -0.000001769 40 1 -0.000000939 -0.000000878 -0.000000593 41 1 -0.000001010 -0.000000823 -0.000000666 42 1 -0.000001100 0.000000814 0.000000343 43 1 -0.000000091 0.000002010 0.000001133 44 1 0.000000796 0.000000466 0.000000831 45 1 0.000001281 0.000000676 0.000000476 46 1 -0.000002247 0.000001059 0.000000206 47 1 -0.000001918 0.000001912 0.000000622 48 1 -0.000001885 0.000001612 0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003651 RMS 0.000001200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001439 RMS 0.000000334 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 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 DE= -8.19D-12 DEPred=-4.98D-11 R= 1.64D-01 Trust test= 1.64D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00187 0.00246 0.00424 0.00451 0.00520 Eigenvalues --- 0.00659 0.00842 0.00961 0.01157 0.01476 Eigenvalues --- 0.01557 0.01691 0.01770 0.01902 0.01922 Eigenvalues --- 0.01941 0.02003 0.02031 0.02082 0.02186 Eigenvalues --- 0.02217 0.02235 0.02278 0.02303 0.02372 Eigenvalues --- 0.02430 0.02611 0.02645 0.02793 0.02858 Eigenvalues --- 0.03019 0.03383 0.03565 0.04312 0.04529 Eigenvalues --- 0.04769 0.05039 0.05126 0.05432 0.05550 Eigenvalues --- 0.05593 0.05840 0.06240 0.06939 0.07270 Eigenvalues --- 0.07717 0.08054 0.08477 0.08699 0.10923 Eigenvalues --- 0.11816 0.12870 0.13035 0.13498 0.13968 Eigenvalues --- 0.14178 0.14564 0.14707 0.14912 0.15161 Eigenvalues --- 0.15421 0.15608 0.15753 0.15975 0.16232 Eigenvalues --- 0.17293 0.17784 0.18556 0.18847 0.19540 Eigenvalues --- 0.20317 0.20661 0.21046 0.21172 0.21728 Eigenvalues --- 0.22417 0.22602 0.22670 0.23005 0.23362 Eigenvalues --- 0.24011 0.24169 0.24857 0.26129 0.26796 Eigenvalues --- 0.27296 0.28177 0.28816 0.29224 0.29732 Eigenvalues --- 0.30195 0.31533 0.31959 0.33341 0.33755 Eigenvalues --- 0.34091 0.34158 0.34255 0.34553 0.34808 Eigenvalues --- 0.35032 0.35251 0.35458 0.35555 0.35717 Eigenvalues --- 0.35812 0.35899 0.36017 0.36060 0.36253 Eigenvalues --- 0.36476 0.37225 0.38158 0.38442 0.38950 Eigenvalues --- 0.41176 0.41664 0.41967 0.43307 0.43862 Eigenvalues --- 0.44509 0.44914 0.46129 0.46979 0.47436 Eigenvalues --- 0.47483 0.48309 0.49472 0.49575 0.49769 Eigenvalues --- 0.50340 0.51290 0.53060 0.53679 0.58223 Eigenvalues --- 0.59770 0.63957 1.28361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 245 244 243 242 241 RFO step: Lambda=-6.01324579D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.25388 0.10192 0.12461 0.04665 0.47295 Iteration 1 RMS(Cart)= 0.00003164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00001 0.00000 0.00001 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A58 2.09286 0.00000 -0.00001 0.00000 -0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12763 0.00000 -0.00001 0.00000 -0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00001 0.00001 1.26449 D6 -0.84895 0.00000 0.00000 0.00001 0.00001 -0.84894 D7 -2.94999 0.00000 0.00000 0.00001 0.00001 -2.94998 D8 0.00507 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14013 0.00000 -0.00001 0.00000 -0.00001 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58257 0.00000 -0.00003 0.00000 -0.00003 -1.58260 D15 2.55899 0.00000 -0.00003 0.00000 -0.00003 2.55896 D16 0.51529 0.00000 -0.00003 0.00000 -0.00003 0.51527 D17 1.48604 0.00000 -0.00004 0.00001 -0.00003 1.48601 D18 -0.65559 0.00000 -0.00004 0.00001 -0.00003 -0.65562 D19 -2.69929 0.00000 -0.00003 0.00001 -0.00003 -2.69932 D20 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00001 0.00000 0.00000 3.13782 D26 -0.00852 0.00000 0.00000 0.00000 -0.00001 -0.00853 D27 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D28 0.01515 0.00000 0.00001 0.00000 0.00001 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 -0.00001 0.00001 -0.00001 0.95272 D31 3.07485 0.00000 -0.00001 0.00001 -0.00001 3.07485 D32 -1.09202 0.00000 -0.00001 0.00001 0.00000 -1.09203 D33 3.07681 0.00000 -0.00001 0.00001 0.00000 3.07681 D34 -1.08424 0.00000 -0.00001 0.00001 0.00000 -1.08425 D35 1.03206 0.00000 0.00000 0.00001 0.00000 1.03206 D36 -1.11122 0.00000 -0.00001 0.00001 0.00000 -1.11123 D37 1.01091 0.00000 -0.00001 0.00001 0.00000 1.01090 D38 3.12722 0.00000 -0.00001 0.00001 0.00000 3.12721 D39 -1.04232 0.00000 -0.00001 0.00000 -0.00001 -1.04233 D40 1.08947 0.00000 -0.00001 0.00000 -0.00001 1.08946 D41 -3.13058 0.00000 -0.00001 0.00000 -0.00002 -3.13060 D42 3.12831 0.00000 -0.00001 0.00000 -0.00001 3.12830 D43 -1.02309 0.00000 -0.00001 0.00000 -0.00001 -1.02310 D44 1.04004 0.00000 -0.00001 0.00000 -0.00001 1.04003 D45 1.02374 0.00000 -0.00001 0.00000 -0.00001 1.02373 D46 -3.12766 0.00000 -0.00001 0.00000 -0.00001 -3.12767 D47 -1.06453 0.00000 -0.00001 0.00000 -0.00001 -1.06454 D48 -0.02878 0.00000 -0.00001 0.00000 -0.00001 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04346 0.00000 -0.00001 0.00000 -0.00001 2.04345 D51 -1.06625 0.00000 -0.00001 0.00000 0.00000 -1.06625 D52 -2.13103 0.00000 -0.00001 0.00000 -0.00001 -2.13104 D53 1.04244 0.00000 -0.00001 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00001 0.00000 0.00001 1.00706 D55 3.10351 0.00000 0.00001 0.00000 0.00001 3.10352 D56 -1.08917 0.00000 0.00001 0.00000 0.00001 -1.08916 D57 -1.13154 0.00000 0.00001 0.00000 0.00001 -1.13153 D58 0.96492 0.00000 0.00001 0.00000 0.00001 0.96493 D59 3.05543 0.00000 0.00001 0.00000 0.00001 3.05544 D60 3.08501 0.00000 0.00001 0.00000 0.00001 3.08502 D61 -1.10171 0.00000 0.00001 0.00000 0.00001 -1.10170 D62 0.98880 0.00000 0.00001 0.00000 0.00001 0.98881 D63 2.36967 0.00000 -0.00001 0.00000 -0.00001 2.36966 D64 -0.78750 0.00000 -0.00002 0.00000 -0.00002 -0.78752 D65 -1.76457 0.00000 -0.00001 0.00000 -0.00001 -1.76458 D66 1.36144 0.00000 -0.00002 0.00000 -0.00002 1.36142 D67 0.30964 0.00000 0.00000 0.00000 0.00000 0.30963 D68 -2.84753 0.00000 -0.00001 0.00000 -0.00001 -2.84755 D69 -0.01465 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 -0.00002 0.00000 -0.00002 2.83195 D74 -0.30740 0.00000 -0.00002 0.00000 -0.00002 -0.30742 D75 -0.32081 0.00000 -0.00002 0.00000 -0.00002 -0.32083 D76 2.82300 0.00000 -0.00002 0.00000 -0.00002 2.82298 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00001 0.00000 0.00001 3.13797 D90 0.00039 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00601 0.00000 0.00001 0.00000 0.00001 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00319 0.00000 -0.00001 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00001 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D98 -3.13506 0.00000 -0.00001 0.00000 -0.00001 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 -0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10967 0.00000 0.00001 0.00000 0.00001 -3.10966 D102 0.02720 0.00000 0.00001 0.00000 0.00001 0.02721 D103 0.00175 0.00000 0.00001 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02213 0.00000 -0.00001 0.00000 -0.00001 -0.02214 D106 3.10873 0.00000 -0.00001 0.00000 -0.00001 3.10872 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 3.13917 0.00000 0.00000 0.00000 -0.00001 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 -0.00001 -0.00044 D111 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-7.679582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927825 6.677301 2 9 0 -2.006907 10.812465 2.835684 3 9 0 2.412116 9.469380 -0.000039 4 8 0 1.072975 8.393428 4.471287 5 7 0 1.117306 11.169742 5.084444 6 7 0 2.151893 10.906560 5.914647 7 7 0 2.699641 12.550955 4.462333 8 7 0 -0.511429 7.358190 6.486222 9 7 0 3.789722 4.281601 11.978438 10 6 0 3.071597 11.759371 5.503063 11 6 0 1.464034 12.145414 4.227329 12 6 0 -0.104835 10.396180 5.145364 13 6 0 -0.064466 9.169064 4.193480 14 6 0 -1.365218 8.319542 4.372196 15 6 0 -1.373849 7.104357 3.433547 16 6 0 -1.499419 7.859384 5.800386 17 6 0 -2.209284 7.235726 8.040564 18 6 0 -0.890985 7.007101 7.765324 19 6 0 2.997775 4.743999 11.268310 20 6 0 0.109633 6.428902 8.681360 21 6 0 -0.108413 6.398388 10.064192 22 6 0 0.832798 5.843486 10.916305 23 6 0 2.017440 5.315980 10.389529 24 6 0 2.251176 5.348714 9.010434 25 6 0 1.300503 5.902446 8.167268 26 6 0 0.062515 9.652423 2.751405 27 6 0 1.188031 9.325447 1.997192 28 6 0 1.313337 9.799665 0.701626 29 6 0 0.353061 10.600291 0.105852 30 6 0 -0.775471 10.932651 0.846900 31 6 0 -0.899169 10.457826 2.141333 32 1 0 4.042712 11.816683 5.974084 33 1 0 0.794491 12.524860 3.468934 34 1 0 0.904566 7.946429 5.320428 35 1 0 -2.219787 8.957178 4.135895 36 1 0 -2.757800 7.022125 8.945786 37 1 0 -1.011552 6.825559 10.485835 38 1 0 0.658233 5.825337 11.985863 39 1 0 3.169853 4.940159 8.605304 40 1 0 1.475293 5.924101 7.098109 41 1 0 1.961308 8.705383 2.430200 42 1 0 0.485581 10.953822 -0.909378 43 1 0 -1.558766 11.555958 0.432579 44 1 0 -0.946164 11.045217 4.900787 45 1 0 -0.210209 10.061476 6.177669 46 1 0 -0.494712 6.482382 3.614659 47 1 0 -2.270490 6.503051 3.599947 48 1 0 -1.365117 7.426784 2.389979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904220 0.000000 3 F 8.727976 5.419683 0.000000 4 O 4.649161 4.244127 4.789961 0.000000 5 N 5.471846 3.865912 5.515408 2.843563 0.000000 6 N 5.993621 5.175373 6.092349 3.092440 1.352358 7 N 7.660585 5.274460 5.430611 4.464433 2.190561 8 N 2.553183 5.243558 7.421308 2.764419 4.375579 9 N 9.348855 12.642905 13.126110 8.980264 10.105219 10 C 7.268963 5.814013 5.996924 4.048287 2.083785 11 C 6.607176 3.969995 5.092216 3.780191 1.344173 12 C 4.096411 3.020893 5.802514 2.419222 1.447666 13 C 4.035570 2.884000 4.879472 1.404479 2.488597 14 C 2.848918 2.997882 5.891249 2.441324 3.846279 15 C 3.717714 3.808972 5.631729 2.953905 5.045658 16 C 1.733256 4.215174 7.178936 2.944302 4.279988 17 C 1.718009 6.318607 9.539278 4.985301 5.939808 18 C 2.539609 6.326724 8.790572 4.077956 5.343027 19 C 8.191606 11.531795 12.233066 7.951270 9.114084 20 C 3.986074 7.607056 9.482227 4.744692 6.035625 21 C 4.704310 8.679844 10.820019 6.054457 7.004720 22 C 6.078623 9.902077 11.610681 6.935283 7.903199 23 C 6.760619 10.171887 11.195964 6.737082 7.951144 24 C 6.292515 9.279622 9.909309 5.591269 7.112202 25 C 4.975495 7.966996 8.981291 4.462850 6.105880 26 C 5.265218 2.373880 3.622786 2.358833 2.976224 27 C 6.429388 3.622419 2.346920 2.646327 3.596880 28 C 7.599753 4.074800 1.344893 4.030586 4.596154 29 C 7.843567 3.614754 2.351570 4.944244 5.068996 30 C 6.923843 2.342252 3.608209 4.795893 4.647106 31 C 5.599970 1.354613 4.065354 3.685075 3.637980 32 H 8.069554 6.888824 6.622599 4.774559 3.125379 33 H 6.765409 3.343820 4.897596 4.260399 2.133173 34 H 4.126957 4.781715 5.735804 0.974274 3.238934 35 H 2.848865 2.275513 6.230796 3.357467 4.114775 36 H 2.453893 7.229375 10.618139 6.047846 6.865066 37 H 4.432346 8.683948 11.343052 6.555779 7.251137 38 H 6.777325 10.756403 12.649782 7.952104 8.740881 39 H 7.114983 9.724779 9.753969 5.780316 7.444267 40 H 4.914959 7.361392 7.989389 3.627620 5.630254 41 H 6.571662 4.511203 2.587079 2.247775 3.718927 42 H 8.877740 4.500886 2.596537 5.987671 6.030887 43 H 7.363197 2.555098 4.506536 5.765312 5.380555 44 H 4.130775 2.333238 6.146495 3.360562 2.075366 45 H 3.541966 3.867942 6.737302 2.709370 2.045896 46 H 4.208334 4.652221 5.517051 2.616018 5.170127 47 H 3.467272 4.384589 6.609524 3.938466 5.954737 48 H 4.613229 3.474677 4.914455 3.348213 5.237585 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473355 6.432100 0.000000 9 N 9.129191 11.227748 7.624286 0.000000 10 C 1.320055 1.359439 5.759781 9.917824 0.000000 11 C 2.203396 1.321520 5.650006 11.283974 2.088249 12 C 2.438258 3.602038 3.345535 9.962256 3.475048 13 C 3.300539 4.376044 2.955623 9.967328 4.273124 14 C 4.630538 5.868225 2.474320 10.036598 5.726832 15 C 5.748344 6.878747 3.182298 10.375239 6.761216 16 C 4.757144 6.436873 1.302955 8.885036 6.016020 17 C 6.083946 8.071737 2.305144 7.760269 7.402025 18 C 5.281088 7.384895 1.379649 6.862048 6.588168 19 C 8.206971 10.361408 6.482042 1.159860 9.080692 20 C 5.645790 7.873238 2.463316 5.387456 6.876678 21 C 6.530797 8.781804 3.726327 4.831209 7.723762 22 C 7.238184 9.493630 4.871028 3.508705 8.325450 23 C 7.162208 9.377735 5.079528 2.595296 8.155126 24 C 6.362657 8.529866 4.247543 3.509260 7.353317 25 C 5.553406 7.738656 2.868484 4.832016 6.673704 26 C 3.993051 4.275886 4.420607 11.308224 4.589708 27 C 4.333059 4.331949 5.187451 11.481918 4.665076 28 C 5.394811 4.861517 6.538510 12.796406 5.475922 29 C 6.088653 5.318877 7.208861 13.881455 6.153356 30 C 5.852538 5.269409 6.681949 13.747312 6.096167 31 C 4.873217 4.766515 5.351275 12.525977 5.363043 32 H 2.099299 2.151369 6.393797 9.638139 1.080838 33 H 3.231555 2.148748 6.124046 12.220245 3.147835 34 H 3.266694 5.016003 1.926173 8.129218 4.389522 35 H 5.106431 6.101031 3.316517 10.930723 6.141676 36 H 6.955696 8.969558 3.347922 7.718646 8.262912 37 H 6.896209 9.101412 4.065799 5.634876 8.114347 38 H 8.056644 10.295863 5.827847 3.491332 9.113934 39 H 6.623731 8.678106 4.887660 3.492273 7.492343 40 H 5.165585 7.236128 2.525486 5.645529 6.256416 41 H 4.125879 4.411704 4.937679 10.680908 4.472368 42 H 7.024682 6.025627 8.283568 14.883940 6.961019 43 H 6.651600 5.946677 7.440750 14.657061 6.869603 44 H 3.262682 3.968801 4.036925 10.875121 4.124943 45 H 2.522473 4.196083 2.737462 9.113469 3.756087 46 H 5.645159 6.910140 3.002197 9.651560 6.643135 47 H 6.656290 7.875472 3.486565 10.576395 7.732311 48 H 6.074659 6.861052 4.184816 11.331508 6.938806 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346060 1.553553 0.000000 14 C 4.760562 2.549270 1.563836 0.000000 15 C 5.839172 3.921328 2.560273 1.535517 0.000000 16 C 5.443034 2.968039 2.521210 1.506480 2.487521 17 C 7.220738 4.774867 4.810207 3.917145 4.683995 18 C 6.668267 4.355236 4.256206 3.668885 4.359692 19 C 10.329991 8.891783 8.888855 8.909355 9.277170 20 C 7.372333 5.318699 5.261166 4.931389 5.495134 21 C 8.340855 6.338551 6.491829 6.137525 6.787133 22 C 9.211686 7.410124 7.553869 7.333996 7.902579 23 C 9.215212 7.603535 7.587596 7.528084 7.942595 24 C 8.348222 6.779857 6.569651 6.589186 6.879299 25 C 7.384071 5.594687 5.322116 5.229817 5.568200 26 C 3.218324 2.512413 1.526217 2.538100 3.003514 27 C 3.605815 3.567767 2.533157 3.629265 3.682334 28 C 4.237432 4.702537 3.806448 4.778965 4.684981 29 C 4.539630 5.064387 4.351028 5.133808 5.126142 30 C 4.232432 4.383418 3.849073 4.427624 4.658823 31 C 3.575481 3.107889 2.562995 3.125094 3.625037 32 H 3.131900 4.461698 5.200899 6.636395 7.615738 33 H 1.080477 2.854905 3.538947 4.812995 5.838220 34 H 4.374853 2.655338 1.924545 2.488027 3.075806 35 H 4.872756 2.750051 2.166477 1.092111 2.154495 36 H 8.144679 5.732859 5.869225 4.953817 5.683913 37 H 8.578943 6.487842 6.781056 6.303463 7.067089 38 H 10.039300 8.262403 8.510232 8.263374 8.882981 39 H 8.601870 7.243130 6.914380 7.064439 7.216373 40 H 6.851733 5.129280 4.619255 4.608388 4.789533 41 H 3.912898 3.807869 2.725421 3.871175 3.833179 42 H 5.363117 6.108966 5.433882 6.185460 6.094002 43 H 4.887219 5.066492 4.698358 5.102198 5.371848 44 H 2.733685 1.090367 2.190348 2.807903 4.226829 45 H 3.309035 1.090314 2.180515 2.761904 4.198669 46 H 6.023453 4.220531 2.781799 2.169516 1.092033 47 H 6.795332 4.715382 3.510904 2.171526 1.092348 48 H 5.800467 4.242378 2.824862 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613660 5.702191 0.000000 20 C 3.596573 2.537510 1.474677 4.227596 0.000000 21 C 4.716932 3.034776 2.503546 3.719584 1.400250 22 C 5.972915 4.411630 3.775461 2.453549 2.420880 23 C 6.316441 5.202716 4.266764 1.435436 2.792161 24 C 5.538486 4.939348 3.764800 2.453792 2.421013 25 C 4.155875 3.756633 2.486853 3.720107 1.399864 26 C 3.866641 6.243131 5.748589 10.258949 6.749642 27 C 4.882214 7.240927 6.555028 10.498498 7.364171 28 C 6.137886 8.534790 7.909064 11.834352 8.745690 29 C 6.585740 8.991416 8.551385 12.879873 9.539344 30 C 5.874189 8.214126 7.955368 12.694194 9.079974 31 C 4.527789 6.848303 6.598246 11.451450 7.747378 32 H 6.812166 8.021406 7.119128 8.896267 7.199072 33 H 5.697751 7.609034 7.193433 11.235058 8.049790 34 H 2.452974 4.195271 3.175510 7.072084 3.772356 35 H 2.120050 4.267311 4.329120 9.790055 5.699090 36 H 3.489708 1.079779 2.208781 6.611400 2.940068 37 H 4.822886 2.753570 2.729225 4.584742 2.161139 38 H 6.859514 5.077129 4.648612 2.675374 3.403673 39 H 6.179930 5.875684 4.633381 2.675760 3.403981 40 H 3.778666 4.023019 2.686510 4.593600 2.150939 41 H 4.904131 7.143522 6.283573 9.740586 6.905655 42 H 7.650929 10.059224 9.629227 13.898529 10.611244 43 H 6.517786 8.773198 8.654894 13.585945 9.854575 44 H 3.356323 5.095673 4.951263 9.788020 6.059521 45 H 2.579461 3.930845 3.509033 8.030027 4.423388 46 H 2.771818 4.805821 4.202426 8.590565 5.102896 47 H 2.697428 4.501070 4.416726 9.468509 5.611706 48 H 3.440357 5.716487 5.412510 10.249727 6.538511 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005924 9.042507 8.998188 7.904909 6.702723 27 C 8.678994 9.581275 9.337829 8.132050 7.056870 28 C 10.062192 10.964577 10.698348 9.472423 8.421655 29 C 10.818387 11.820459 11.681100 10.510637 9.378369 30 C 10.293832 11.396449 11.419680 10.343318 9.121426 31 C 8.937339 10.064392 10.147804 9.122075 7.867778 32 H 7.957307 8.390958 8.115233 7.366386 6.878078 33 H 9.046896 10.005277 10.067680 9.182985 8.135524 34 H 5.091744 5.978408 5.818379 4.709312 3.526915 35 H 6.793381 8.061472 8.385723 7.534697 6.162450 36 H 2.942640 4.261986 5.272403 5.281507 4.281307 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239163 9.026515 8.651134 7.392613 6.419273 42 H 11.896388 12.887315 12.719951 11.529841 10.419500 43 H 11.021435 12.176224 12.282810 11.252783 9.998150 44 H 6.996828 8.149182 8.469556 7.717663 6.493496 45 H 5.341688 6.429150 6.724723 6.024375 4.851626 46 H 6.461638 7.448792 7.319170 6.159504 4.928018 47 H 6.817037 7.974617 8.117506 7.145021 5.828648 48 H 7.844135 8.946278 8.938119 7.824728 6.542644 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559824 5.492825 6.270300 7.037704 7.091150 33 H 3.049842 3.543606 3.918404 3.899891 3.446009 34 H 3.196771 3.609147 4.993487 5.876984 5.634936 35 H 2.758456 4.040160 4.998695 5.055750 4.099516 36 H 7.296780 8.316119 9.604950 10.031209 9.209441 37 H 8.304588 9.118369 10.487190 11.129008 10.480124 38 H 10.013824 10.597405 11.981588 12.807341 12.337612 39 H 8.131980 8.174687 9.462006 10.593021 10.567325 40 H 5.898319 6.137673 7.480723 8.486331 8.320404 41 H 2.146037 1.081634 2.145993 3.402901 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162205 1.083386 44 H 2.752662 3.992901 4.928458 4.987719 4.059041 45 H 3.461356 4.469139 5.690060 6.121647 5.430983 46 H 3.332397 3.678430 4.770657 5.476096 5.248258 47 H 4.010172 4.743007 5.666723 5.989916 5.425468 48 H 2.668750 3.205896 3.956667 4.270892 3.875549 31 32 33 34 35 31 C 0.000000 32 H 6.399895 0.000000 33 H 2.983897 4.162719 0.000000 34 H 4.434774 5.025344 4.939856 0.000000 35 H 2.823872 7.125630 4.717952 3.490891 0.000000 36 H 7.845963 8.835483 8.537843 5.235502 5.212384 37 H 9.101467 8.415034 9.218499 5.622213 6.806274 38 H 10.990916 9.137418 10.836986 6.999124 8.928238 39 H 9.422553 7.414295 9.463209 4.995957 8.072192 40 H 7.124771 6.525151 7.563361 2.752397 5.623868 41 H 3.367021 5.154759 4.126602 3.169564 4.522649 42 H 3.386795 7.796138 4.661889 6.930400 6.063034 43 H 2.135603 7.883705 3.961823 6.556506 4.572215 44 H 2.821671 5.161009 2.696188 3.633701 2.562632 45 H 4.113851 4.605381 3.796700 2.539884 3.070297 46 H 4.258924 7.389849 6.180197 2.647841 3.061403 47 H 4.432643 8.586485 6.758214 3.889007 2.512478 48 H 3.076710 7.833366 5.640783 3.742863 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726907 2.457379 0.000000 39 H 6.291866 4.957346 4.303482 0.000000 40 H 4.747488 4.298105 4.956559 2.472106 0.000000 41 H 8.219258 8.790045 10.064957 7.332762 5.455375 42 H 11.095135 12.212077 13.878704 11.571457 9.507759 43 H 9.719466 11.124031 13.085621 11.529183 9.238648 44 H 5.985759 7.000182 8.945364 8.242376 6.075978 45 H 4.836357 5.447348 7.241145 6.598948 4.561359 46 H 5.816683 6.899126 8.475733 6.380754 4.040671 47 H 5.393042 7.007452 8.908440 7.556028 5.157830 48 H 6.714307 8.125845 9.936778 8.085760 5.700217 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518486 0.000000 44 H 4.475715 5.984669 4.538835 0.000000 45 H 4.538502 7.176813 6.087540 1.771949 0.000000 46 H 3.518055 6.435967 6.082682 4.762079 4.411335 47 H 4.911893 6.909363 6.005883 4.906862 4.853020 48 H 3.563921 5.172121 4.573728 4.424108 4.756260 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729730 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4759257920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334695677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000016 0.000012 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3672 3511. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 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 0.000000297 0.000001943 0.000001309 2 9 0.000000357 0.000001899 0.000001265 3 9 -0.000001654 -0.000000524 -0.000000632 4 8 -0.000000695 -0.000000348 -0.000000444 5 7 0.000001235 -0.000000305 0.000000042 6 7 0.000001838 -0.000001299 -0.000000630 7 7 0.000002092 -0.000001431 -0.000000248 8 7 -0.000000116 0.000000341 0.000000135 9 7 -0.000000025 -0.000003069 -0.000001870 10 6 0.000002142 -0.000001581 -0.000000522 11 6 0.000001898 -0.000000542 0.000000108 12 6 0.000001127 0.000000434 0.000000725 13 6 0.000000087 0.000000197 0.000000128 14 6 -0.000000528 0.000001168 0.000000554 15 6 -0.000001536 0.000001398 0.000000505 16 6 -0.000000277 0.000001132 0.000000705 17 6 -0.000000046 0.000001172 0.000000830 18 6 0.000000074 0.000000443 0.000000315 19 6 -0.000000081 -0.000002696 -0.000001655 20 6 0.000000049 -0.000000379 -0.000000242 21 6 0.000000536 -0.000000396 -0.000000122 22 6 0.000000268 -0.000000994 -0.000000640 23 6 0.000000053 -0.000001710 -0.000001270 24 6 -0.000000651 -0.000001671 -0.000001105 25 6 -0.000000893 -0.000000896 -0.000000727 26 6 -0.000000218 0.000000748 0.000000107 27 6 -0.000001104 0.000000012 -0.000000058 28 6 -0.000000962 -0.000000018 -0.000000283 29 6 -0.000000790 0.000000818 0.000000342 30 6 -0.000000328 0.000001343 0.000000850 31 6 0.000000029 0.000000978 0.000000822 32 1 0.000002273 -0.000002436 -0.000001043 33 1 0.000001729 -0.000000071 0.000000331 34 1 -0.000000562 -0.000000190 -0.000000214 35 1 -0.000000351 0.000001783 0.000001020 36 1 0.000000466 0.000001440 0.000001013 37 1 0.000000912 0.000000151 0.000000311 38 1 0.000000859 -0.000001119 -0.000000490 39 1 -0.000000914 -0.000002188 -0.000001649 40 1 -0.000000973 -0.000000906 -0.000000866 41 1 -0.000001136 -0.000000632 -0.000000666 42 1 -0.000000990 0.000000763 0.000000253 43 1 -0.000000101 0.000001916 0.000001146 44 1 0.000001429 0.000000862 0.000000793 45 1 0.000001252 0.000000231 0.000000464 46 1 -0.000002100 0.000000810 -0.000000007 47 1 -0.000002075 0.000001897 0.000000792 48 1 -0.000001898 0.000001525 0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003069 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000372 RMS 0.000000077 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 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 DE= 1.41D-10 DEPred=-7.68D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00046 0.00206 0.00346 0.00415 Eigenvalues --- 0.00562 0.00773 0.00894 0.00992 0.01333 Eigenvalues --- 0.01395 0.01494 0.01651 0.01764 0.01892 Eigenvalues --- 0.01907 0.01960 0.02000 0.02086 0.02151 Eigenvalues --- 0.02188 0.02219 0.02241 0.02325 0.02379 Eigenvalues --- 0.02434 0.02577 0.02636 0.02722 0.02821 Eigenvalues --- 0.03038 0.03357 0.03510 0.03766 0.04389 Eigenvalues --- 0.04469 0.04904 0.05150 0.05245 0.05485 Eigenvalues --- 0.05552 0.05715 0.06061 0.06625 0.07044 Eigenvalues --- 0.07799 0.08228 0.08462 0.08542 0.10047 Eigenvalues --- 0.11503 0.12395 0.12848 0.13358 0.13621 Eigenvalues --- 0.14142 0.14577 0.14700 0.14864 0.15161 Eigenvalues --- 0.15405 0.15599 0.15645 0.16092 0.16261 Eigenvalues --- 0.16742 0.17622 0.18061 0.18983 0.19175 Eigenvalues --- 0.19929 0.20310 0.20718 0.21004 0.21721 Eigenvalues --- 0.22016 0.22348 0.22883 0.23053 0.23311 Eigenvalues --- 0.23783 0.24454 0.24995 0.26345 0.26718 Eigenvalues --- 0.27469 0.27848 0.28344 0.28661 0.29854 Eigenvalues --- 0.30526 0.31817 0.32332 0.32774 0.33310 Eigenvalues --- 0.33946 0.34202 0.34446 0.34506 0.34722 Eigenvalues --- 0.34996 0.35391 0.35435 0.35509 0.35660 Eigenvalues --- 0.35764 0.35794 0.36030 0.36184 0.36278 Eigenvalues --- 0.36564 0.37189 0.37938 0.38786 0.39187 Eigenvalues --- 0.40111 0.40493 0.41669 0.42113 0.43120 Eigenvalues --- 0.43832 0.45293 0.45478 0.46147 0.46920 Eigenvalues --- 0.47595 0.48622 0.49255 0.49990 0.50611 Eigenvalues --- 0.50762 0.51459 0.52640 0.53911 0.57247 Eigenvalues --- 0.58997 0.63443 1.26519 Eigenvalue 1 is 1.62D-06 Eigenvector: D48 D49 D56 D55 D15 1 0.23032 0.20426 0.19620 0.18699 -0.17752 D52 D59 D62 D58 D61 1 0.17520 0.17020 0.16932 0.16099 0.16010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 246 245 244 243 242 RFO step: Lambda=-5.11161508D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.44665 0.25525 0.20491 -0.21839 0.31159 Iteration 1 RMS(Cart)= 0.00007016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00001 0.00001 3.24658 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 -0.00001 -0.00001 2.54147 R5 2.65408 0.00000 0.00000 -0.00001 -0.00001 2.65407 R6 1.84111 0.00000 0.00000 -0.00001 -0.00002 1.84110 R7 2.55559 0.00000 0.00000 0.00001 0.00001 2.55560 R8 2.54012 0.00000 0.00000 0.00002 0.00002 2.54013 R9 2.73569 0.00000 0.00000 0.00001 0.00001 2.73570 R10 2.49454 0.00000 0.00000 -0.00001 -0.00001 2.49453 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 -0.00002 -0.00002 2.49729 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00001 0.00001 2.95523 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84684 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00001 0.00000 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 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 0.00000 0.00000 0.00001 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00001 0.00001 2.64610 R34 2.64536 0.00000 0.00000 0.00001 0.00001 2.64537 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00001 2.61718 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 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56332 A2 1.86062 0.00000 0.00000 -0.00002 -0.00002 1.86060 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11300 0.00000 0.00000 0.00001 0.00001 2.11301 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00001 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00001 0.00001 1.95768 A9 2.00893 0.00000 0.00000 0.00000 0.00001 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 -0.00001 -0.00001 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 -0.00001 -0.00001 2.14436 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00002 0.00002 1.86031 A18 1.93134 0.00000 0.00000 -0.00003 -0.00003 1.93131 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00002 0.00002 1.89710 A21 1.91353 0.00000 0.00000 0.00002 0.00002 1.91356 A22 1.92945 0.00000 0.00000 -0.00002 -0.00002 1.92943 A23 1.86964 0.00000 0.00000 -0.00001 -0.00001 1.86964 A24 1.91500 0.00000 0.00000 -0.00001 -0.00001 1.91499 A25 1.90810 0.00000 0.00000 0.00001 0.00001 1.90810 A26 1.92754 0.00000 0.00000 0.00001 0.00001 1.92755 A27 1.94413 0.00000 0.00000 -0.00001 -0.00001 1.94412 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00002 0.00002 1.88491 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 -0.00001 -0.00002 1.90221 A32 1.88995 0.00000 0.00000 0.00001 0.00001 1.88996 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 -0.00001 1.92530 A35 1.92877 0.00000 0.00000 0.00002 0.00002 1.92879 A36 1.89866 0.00000 0.00000 -0.00001 -0.00001 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 -0.00001 -0.00001 1.89081 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 0.00000 -0.00001 -0.00001 2.14639 A41 2.15192 0.00000 0.00000 0.00001 0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00001 0.00001 2.10974 A44 2.24729 0.00000 0.00000 -0.00001 -0.00001 2.24728 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00001 0.00001 2.11337 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00001 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 -0.00001 -0.00001 2.09920 A56 2.09600 0.00000 0.00000 0.00000 0.00001 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00001 0.00001 2.09573 A62 2.09958 0.00000 0.00000 -0.00001 -0.00001 2.09957 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 -0.00001 -0.00001 2.13974 A68 2.04377 0.00000 0.00000 0.00001 0.00001 2.04378 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08885 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13824 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 -0.00001 -0.00001 2.11827 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 -0.00001 -0.00001 2.14767 A84 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 A85 3.14189 0.00000 0.00000 -0.00002 -0.00002 3.14187 D1 0.00026 0.00000 0.00000 -0.00002 -0.00002 0.00024 D2 3.12762 0.00000 0.00001 -0.00004 -0.00004 3.12759 D3 0.00807 0.00000 0.00000 0.00003 0.00003 0.00809 D4 -3.11310 0.00000 0.00000 -0.00004 -0.00004 -3.11313 D5 1.26449 0.00000 0.00000 -0.00003 -0.00004 1.26445 D6 -0.84894 0.00000 0.00000 -0.00002 -0.00003 -0.84897 D7 -2.94998 0.00000 0.00000 -0.00002 -0.00002 -2.95000 D8 0.00508 0.00000 0.00000 0.00003 0.00003 0.00510 D9 3.08667 0.00000 0.00000 0.00002 0.00002 3.08670 D10 -0.00608 0.00000 0.00000 -0.00002 -0.00002 -0.00610 D11 -3.14014 0.00000 0.00000 -0.00003 -0.00002 -3.14016 D12 -3.08132 0.00000 0.00000 -0.00002 -0.00001 -3.08133 D13 0.06781 0.00000 0.00001 -0.00002 -0.00001 0.06779 D14 -1.58260 0.00000 0.00000 0.00003 0.00003 -1.58256 D15 2.55896 0.00000 0.00000 0.00007 0.00007 2.55904 D16 0.51527 0.00000 0.00000 0.00004 0.00004 0.51531 D17 1.48601 0.00000 -0.00001 0.00003 0.00002 1.48603 D18 -0.65562 0.00000 -0.00001 0.00007 0.00006 -0.65555 D19 -2.69932 0.00000 0.00000 0.00004 0.00003 -2.69928 D20 -0.00262 0.00000 0.00000 -0.00003 -0.00003 -0.00265 D21 3.13199 0.00000 -0.00001 0.00001 0.00001 3.13200 D22 -0.00086 0.00000 0.00000 0.00002 0.00002 -0.00084 D23 -3.13534 0.00000 0.00000 -0.00003 -0.00002 -3.13536 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 -0.00001 0.00001 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00001 0.00001 -0.00852 D27 -3.13584 0.00000 -0.00001 0.00003 0.00002 -3.13582 D28 0.01515 0.00000 0.00000 0.00001 0.00001 0.01516 D29 -3.13630 0.00000 0.00000 0.00001 0.00002 -3.13628 D30 0.95272 0.00000 0.00000 0.00005 0.00005 0.95277 D31 3.07485 0.00000 0.00000 0.00004 0.00003 3.07488 D32 -1.09203 0.00000 0.00000 0.00004 0.00004 -1.09199 D33 3.07681 0.00000 0.00000 0.00003 0.00002 3.07683 D34 -1.08425 0.00000 0.00000 0.00001 0.00001 -1.08424 D35 1.03206 0.00000 0.00000 0.00002 0.00002 1.03208 D36 -1.11123 0.00000 0.00000 0.00003 0.00003 -1.11120 D37 1.01090 0.00000 -0.00001 0.00002 0.00001 1.01092 D38 3.12721 0.00000 0.00000 0.00002 0.00002 3.12723 D39 -1.04233 0.00000 0.00000 -0.00002 -0.00001 -1.04234 D40 1.08946 0.00000 0.00000 -0.00002 -0.00002 1.08944 D41 -3.13060 0.00000 0.00000 -0.00001 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 -0.00002 -0.00002 3.12827 D43 -1.02310 0.00000 0.00000 -0.00003 -0.00003 -1.02313 D44 1.04003 0.00000 0.00000 -0.00001 -0.00001 1.04002 D45 1.02373 0.00000 0.00000 -0.00003 -0.00003 1.02370 D46 -3.12767 0.00000 0.00000 -0.00004 -0.00004 -3.12770 D47 -1.06454 0.00000 0.00000 -0.00002 -0.00002 -1.06456 D48 -0.02879 0.00000 0.00000 -0.00008 -0.00009 -0.02888 D49 -3.13849 0.00000 0.00000 -0.00007 -0.00008 -3.13857 D50 2.04345 0.00000 0.00000 -0.00006 -0.00006 2.04339 D51 -1.06625 0.00000 0.00000 -0.00005 -0.00005 -1.06630 D52 -2.13104 0.00000 0.00000 -0.00006 -0.00007 -2.13111 D53 1.04244 0.00000 0.00000 -0.00005 -0.00006 1.04238 D54 1.00706 0.00000 0.00000 -0.00006 -0.00005 1.00700 D55 3.10352 0.00000 0.00000 -0.00007 -0.00007 3.10346 D56 -1.08916 0.00000 0.00000 -0.00007 -0.00007 -1.08923 D57 -1.13153 0.00000 0.00001 -0.00005 -0.00004 -1.13158 D58 0.96493 0.00000 0.00001 -0.00006 -0.00005 0.96488 D59 3.05544 0.00000 0.00000 -0.00006 -0.00006 3.05538 D60 3.08502 0.00000 0.00000 -0.00005 -0.00005 3.08497 D61 -1.10170 0.00000 0.00000 -0.00006 -0.00006 -1.10176 D62 0.98881 0.00000 0.00000 -0.00006 -0.00006 0.98874 D63 2.36966 0.00000 0.00000 0.00000 0.00000 2.36966 D64 -0.78752 0.00000 0.00000 -0.00002 -0.00002 -0.78754 D65 -1.76458 0.00000 -0.00001 -0.00001 -0.00002 -1.76460 D66 1.36142 0.00000 0.00000 -0.00003 -0.00003 1.36139 D67 0.30963 0.00000 -0.00001 -0.00002 -0.00003 0.30960 D68 -2.84755 0.00000 0.00000 -0.00004 -0.00004 -2.84759 D69 -0.01466 0.00000 0.00000 -0.00003 -0.00003 -0.01468 D70 3.13764 0.00000 0.00000 -0.00003 -0.00003 3.13761 D71 3.10445 0.00000 0.00000 0.00004 0.00004 3.10449 D72 -0.02644 0.00000 0.00000 0.00004 0.00004 -0.02640 D73 2.83195 0.00000 -0.00001 0.00002 0.00001 2.83196 D74 -0.30742 0.00000 -0.00001 0.00003 0.00003 -0.30740 D75 -0.32083 0.00000 -0.00001 0.00002 0.00001 -0.32082 D76 2.82298 0.00000 0.00000 0.00004 0.00003 2.82301 D77 3.13259 0.00000 0.00000 0.00001 0.00001 3.13260 D78 -0.02753 0.00000 0.00000 0.00002 0.00002 -0.02751 D79 -0.01120 0.00000 0.00000 -0.00001 -0.00001 -0.01121 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 -0.00004 -0.00004 -3.13627 D82 -0.00116 0.00000 0.00000 0.00002 0.00002 -0.00114 D83 0.00753 0.00000 0.00000 -0.00002 -0.00002 0.00752 D84 -3.14058 0.00000 0.00000 0.00004 0.00004 -3.14054 D85 0.00728 0.00000 0.00000 0.00002 0.00002 0.00730 D86 3.13921 0.00000 0.00000 0.00000 0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00001 0.00001 -3.11602 D88 0.01590 0.00000 0.00000 -0.00001 -0.00001 0.01589 D89 3.13797 0.00000 0.00000 0.00000 -0.00001 3.13796 D90 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D91 0.00602 0.00000 0.00000 0.00002 0.00001 0.00603 D92 -3.13155 0.00000 0.00000 0.00001 0.00001 -3.13154 D93 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D94 0.00318 0.00000 0.00000 -0.00002 -0.00002 0.00316 D95 -0.00401 0.00000 0.00000 -0.00001 -0.00002 -0.00403 D96 3.14075 0.00000 0.00000 -0.00002 -0.00002 3.14074 D97 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 D98 -3.13507 0.00000 0.00000 -0.00003 -0.00003 -3.13509 D99 3.13840 0.00000 0.00000 0.00003 0.00003 3.13843 D100 0.00335 0.00000 0.00000 -0.00002 -0.00003 0.00332 D101 -3.10966 0.00000 0.00000 -0.00002 -0.00002 -3.10968 D102 0.02721 0.00000 0.00000 -0.00002 -0.00002 0.02719 D103 0.00176 0.00000 0.00000 -0.00003 -0.00003 0.00173 D104 3.13862 0.00000 0.00000 -0.00003 -0.00003 3.13859 D105 -0.02214 0.00000 0.00000 0.00003 0.00003 -0.02211 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00004 0.00004 -3.13275 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00192 D109 3.13917 0.00000 0.00000 0.00001 0.00001 3.13917 D110 -0.00044 0.00000 0.00000 0.00002 0.00003 -0.00041 D111 0.00234 0.00000 0.00000 0.00001 0.00001 0.00234 D112 -3.13727 0.00000 0.00000 0.00003 0.00003 -3.13724 D113 -3.14042 0.00000 0.00000 0.00002 0.00002 -3.14040 D114 0.00063 0.00000 0.00000 0.00000 0.00001 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 -0.00001 -0.00001 3.14021 D117 0.00069 0.00000 0.00000 -0.00002 -0.00002 0.00067 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14036 0.00000 0.00000 -0.00001 -0.00001 -3.14036 D120 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D121 3.13176 0.00000 0.00000 -0.00002 -0.00002 3.13174 D122 0.00071 0.00000 0.00000 0.00001 0.00001 0.00072 D123 -0.00873 0.00000 0.00000 -0.00003 -0.00003 -0.00876 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 0.000247 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-8.111650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992909 7.927905 6.677352 2 9 0 -2.006905 10.812415 2.835639 3 9 0 2.412220 9.469384 0.000045 4 8 0 1.072939 8.393418 4.471324 5 7 0 1.117301 11.169790 5.084412 6 7 0 2.151932 10.906616 5.914577 7 7 0 2.699592 12.551035 4.462257 8 7 0 -0.511451 7.358190 6.486253 9 7 0 3.789747 4.281544 11.978390 10 6 0 3.071592 11.759461 5.502977 11 6 0 1.463996 12.145474 4.227284 12 6 0 -0.104836 10.396215 5.145367 13 6 0 -0.064468 9.169089 4.193503 14 6 0 -1.365240 8.319588 4.372231 15 6 0 -1.373893 7.104402 3.433577 16 6 0 -1.499427 7.859426 5.800426 17 6 0 -2.209298 7.235726 8.040590 18 6 0 -0.891001 7.007082 7.765346 19 6 0 2.997788 4.743932 11.268265 20 6 0 0.109609 6.428855 8.681376 21 6 0 -0.108427 6.398306 10.064213 22 6 0 0.832793 5.843385 10.916298 23 6 0 2.017444 5.315923 10.389503 24 6 0 2.251179 5.348705 9.010415 25 6 0 1.300487 5.902426 8.167263 26 6 0 0.062544 9.652416 2.751418 27 6 0 1.188098 9.325472 1.997251 28 6 0 1.313413 9.799641 0.701670 29 6 0 0.353118 10.600215 0.105849 30 6 0 -0.775440 10.932566 0.846867 31 6 0 -0.899156 10.457770 2.141307 32 1 0 4.042725 11.816787 5.973954 33 1 0 0.794418 12.524898 3.468905 34 1 0 0.904504 7.946467 5.320475 35 1 0 -2.219813 8.957222 4.135928 36 1 0 -2.757799 7.022147 8.945828 37 1 0 -1.011571 6.825454 10.485873 38 1 0 0.658229 5.825207 11.985857 39 1 0 3.169871 4.940198 8.605263 40 1 0 1.475285 5.924140 7.098106 41 1 0 1.961400 8.705471 2.430302 42 1 0 0.485649 10.953720 -0.909389 43 1 0 -1.558742 11.555837 0.432504 44 1 0 -0.946170 11.045233 4.900755 45 1 0 -0.210211 10.061526 6.177677 46 1 0 -0.494737 6.482440 3.614643 47 1 0 -2.270511 6.503076 3.600030 48 1 0 -1.365232 7.426812 2.390003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904218 0.000000 3 F 8.728001 5.419685 0.000000 4 O 4.649127 4.244107 4.789959 0.000000 5 N 5.471846 3.865924 5.515341 2.843605 0.000000 6 N 5.993657 5.175389 6.092214 3.092470 1.352366 7 N 7.660583 5.274448 5.430515 4.464511 2.190561 8 N 2.553179 5.243571 7.421313 2.764404 4.375647 9 N 9.348870 12.642917 13.126005 8.980234 10.105287 10 C 7.268985 5.814011 5.996789 4.048354 2.083785 11 C 6.607171 3.969997 5.092164 3.780265 1.344181 12 C 4.096400 3.020916 5.802493 2.419232 1.447672 13 C 4.035568 2.883987 4.879472 1.404472 2.488595 14 C 2.848912 2.997838 5.891286 2.441308 3.846279 15 C 3.717720 3.808884 5.631779 2.953890 5.045660 16 C 1.733256 4.215168 7.178953 2.944270 4.280006 17 C 1.718015 6.318638 9.539288 4.985278 5.939875 18 C 2.539619 6.326754 8.790569 4.077937 5.343110 19 C 8.191619 11.531810 12.232971 7.951240 9.114160 20 C 3.986086 7.607094 9.482211 4.744687 6.035731 21 C 4.704332 8.679911 10.820012 6.054462 7.004847 22 C 6.078642 9.902131 11.610643 6.935275 7.903318 23 C 6.760633 10.171906 11.195888 6.737055 7.951227 24 C 6.292529 9.279616 9.909222 5.591232 7.112257 25 C 4.975504 7.966997 8.981235 4.462823 6.105952 26 C 5.265233 2.373880 3.622780 2.358823 2.976206 27 C 6.429413 3.622422 2.346916 2.646322 3.596816 28 C 7.599775 4.074807 1.344887 4.030581 4.596107 29 C 7.843582 3.614759 2.351569 4.944235 5.068973 30 C 6.923850 2.342254 3.608211 4.795880 4.647100 31 C 5.599974 1.354613 4.065356 3.685062 3.637986 32 H 8.069592 6.888818 6.622419 4.774619 3.125379 33 H 6.765376 3.343806 4.897595 4.260462 2.133174 34 H 4.126898 4.781671 5.735805 0.974266 3.238954 35 H 2.848860 2.275483 6.230856 3.357466 4.114780 36 H 2.453907 7.229412 10.618150 6.047821 6.865121 37 H 4.432373 8.684044 11.343072 6.555799 7.251285 38 H 6.777343 10.756471 12.649750 7.952101 8.741010 39 H 7.114991 9.724737 9.753837 5.780252 7.444276 40 H 4.914963 7.361352 7.989310 3.627562 5.630272 41 H 6.571698 4.511203 2.587074 2.247779 3.718827 42 H 8.877756 4.500892 2.596536 5.987664 6.030865 43 H 7.363209 2.555109 4.506534 5.765302 5.380567 44 H 4.130758 2.333253 6.146466 3.360556 2.075370 45 H 3.541951 3.867967 6.737278 2.709373 2.045914 46 H 4.208375 4.652115 5.517023 2.615979 5.170120 47 H 3.467262 4.384539 6.609602 3.938426 5.954736 48 H 4.613218 3.474571 4.914585 3.348268 5.237623 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473449 6.432185 0.000000 9 N 9.129285 11.227875 7.624279 0.000000 10 C 1.320051 1.359438 5.759880 9.917962 0.000000 11 C 2.203402 1.321511 5.650081 11.284066 2.088244 12 C 2.438277 3.602042 3.345581 9.962288 3.475057 13 C 3.300534 4.376050 2.955647 9.967323 4.273128 14 C 4.630555 5.868229 2.474334 10.036600 5.726848 15 C 5.748359 6.878755 3.182301 10.375237 6.761237 16 C 4.757186 6.436898 1.302955 8.885035 6.016059 17 C 6.084052 8.071814 2.305135 7.760284 7.402125 18 C 5.281207 7.384996 1.379643 6.862047 6.588289 19 C 8.207078 10.361541 6.482033 1.159862 9.080839 20 C 5.645936 7.873377 2.463320 5.387454 6.876839 21 C 6.530969 8.781968 3.726339 4.831202 7.723948 22 C 7.238346 9.493796 4.871030 3.508698 8.325636 23 C 7.162325 9.377869 5.079521 2.595295 8.155277 24 C 6.362738 8.529969 4.247535 3.509259 7.353433 25 C 5.553509 7.738770 2.868477 4.832015 6.673836 26 C 3.993011 4.275861 4.420626 11.308197 4.589672 27 C 4.332947 4.331873 5.187466 11.481852 4.664972 28 C 5.394711 4.861448 6.538518 12.796330 5.475823 29 C 6.088590 5.318828 7.208866 13.881399 6.153287 30 C 5.852509 5.269377 6.681955 13.747285 6.096128 31 C 4.873208 4.766503 5.351286 12.525964 5.363027 32 H 2.099295 2.151361 6.393909 9.638317 1.080836 33 H 3.231561 2.148748 6.124096 12.220319 3.147834 34 H 3.266728 5.016067 1.926146 8.129214 4.389590 35 H 5.106455 6.101027 3.316539 10.930736 6.141688 36 H 6.955792 8.969623 3.347912 7.718659 8.263000 37 H 6.896403 9.101591 4.065819 5.634868 8.114548 38 H 8.056817 10.296042 5.827850 3.491325 9.114133 39 H 6.623755 8.678162 4.887640 3.492286 7.492408 40 H 5.165622 7.236184 2.525467 5.645532 6.256485 41 H 4.125713 4.411590 4.937702 10.680823 4.472215 42 H 7.024616 6.025574 8.283572 14.883879 6.960946 43 H 6.651595 5.946658 7.440762 14.657052 6.869582 44 H 3.262711 3.968791 4.036963 10.875170 4.124949 45 H 2.522522 4.196102 2.737516 9.113513 3.756119 46 H 5.645164 6.910140 3.002226 9.651581 6.643151 47 H 6.656297 7.875479 3.486516 10.576335 7.732325 48 H 6.074709 6.861100 4.184843 11.331535 6.938866 11 12 13 14 15 11 C 0.000000 12 C 2.522700 0.000000 13 C 3.346074 1.553549 0.000000 14 C 4.760565 2.549262 1.563843 0.000000 15 C 5.839177 3.921322 2.560276 1.535521 0.000000 16 C 5.443056 2.968044 2.521216 1.506485 2.487528 17 C 7.220804 4.774911 4.810226 3.917148 4.683985 18 C 6.668355 4.355292 4.256230 3.668897 4.359688 19 C 10.330090 8.891820 8.888852 8.909356 9.277163 20 C 7.372450 5.318768 5.261196 4.931407 5.495137 21 C 8.340994 6.338638 6.491872 6.137553 6.787143 22 C 9.211821 7.410200 7.553897 7.334013 7.902578 23 C 9.215314 7.603579 7.587599 7.528089 7.942590 24 C 8.348297 6.779879 6.569642 6.589187 6.879298 25 C 7.384159 5.594723 5.322119 5.229822 5.568198 26 C 3.218320 2.512418 1.526219 2.538116 3.003509 27 C 3.605770 3.567745 2.533160 3.629307 3.682388 28 C 4.237401 4.702529 3.806449 4.778992 4.685002 29 C 4.539615 5.064393 4.351024 5.133812 5.126114 30 C 4.232427 4.383433 3.849066 4.427608 4.658761 31 C 3.575490 3.107910 2.562989 3.125072 3.624971 32 H 3.131890 4.461709 5.200899 6.636415 7.615763 33 H 1.080479 2.854903 3.538952 4.812977 5.838201 34 H 4.374900 2.655315 1.924520 2.487996 3.075801 35 H 4.872754 2.750054 2.166498 1.092113 2.154489 36 H 8.144734 5.732892 5.869241 4.953823 5.683914 37 H 8.579101 6.487951 6.781117 6.303501 7.067104 38 H 10.039446 8.262487 8.510265 8.263393 8.882981 39 H 8.601901 7.243115 6.914339 7.064423 7.216363 40 H 6.851769 5.129272 4.619226 4.608378 4.789531 41 H 3.912821 3.807824 2.725428 3.871244 3.833297 42 H 5.363101 6.108974 5.433880 6.185463 6.093972 43 H 4.887226 5.066522 4.698355 5.102176 5.371767 44 H 2.733677 1.090368 2.190325 2.807863 4.226785 45 H 3.309054 1.090314 2.180512 2.761897 4.198670 46 H 6.023446 4.220518 2.781778 2.169523 1.092033 47 H 6.795339 4.715373 3.510906 2.171526 1.092348 48 H 5.800508 4.242403 2.824912 2.174001 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226563 1.365996 0.000000 19 C 7.734889 6.613673 5.702190 0.000000 20 C 3.596582 2.537514 1.474679 4.227593 0.000000 21 C 4.716951 3.034795 2.503561 3.719579 1.400254 22 C 5.972924 4.411647 3.775468 2.453544 2.420878 23 C 6.316440 5.202729 4.266763 1.435434 2.792159 24 C 5.538483 4.939359 3.764798 2.453786 2.421015 25 C 4.155873 3.756637 2.486849 3.720102 1.399867 26 C 3.866654 6.243156 5.748610 10.258926 6.749663 27 C 4.882236 7.240946 6.555037 10.498438 7.364174 28 C 6.137901 8.534806 7.909068 11.834283 8.745688 29 C 6.585746 8.991433 8.551393 12.879824 9.539350 30 C 5.874189 8.214148 7.955384 12.694172 9.079992 31 C 4.527789 6.848327 6.598267 11.451440 7.747403 32 H 6.812215 8.021528 7.119270 8.896455 7.199260 33 H 5.697749 7.609070 7.193492 11.235136 8.049879 34 H 2.452920 4.195229 3.175481 7.072077 3.772354 35 H 2.120063 4.267323 4.329142 9.790067 5.699118 36 H 3.489712 1.079781 2.208779 6.611412 2.940062 37 H 4.822915 2.753594 2.729247 4.584739 2.161145 38 H 6.859525 5.077146 4.648618 2.675374 3.403670 39 H 6.179915 5.875693 4.633374 2.675765 3.403982 40 H 3.778652 4.023019 2.686499 4.593597 2.150941 41 H 4.904167 7.143543 6.283583 9.740508 6.905652 42 H 7.650935 10.059242 9.629234 13.898474 10.611248 43 H 6.517788 8.773230 8.654919 13.585939 9.854605 44 H 3.356318 5.095724 4.951322 9.788074 6.059596 45 H 2.579466 3.930896 3.509102 8.030078 4.423470 46 H 2.771848 4.805847 4.202453 8.590581 5.102930 47 H 2.697406 4.501011 4.416666 9.468443 5.611645 48 H 3.440371 5.716476 5.412521 10.249748 6.538535 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407633 1.399688 0.000000 24 C 2.789246 2.426709 1.399139 0.000000 25 C 2.414405 2.789161 2.407564 1.386120 0.000000 26 C 8.005962 9.042526 8.998175 7.904878 6.702708 27 C 8.679007 9.581262 9.337783 8.131992 7.056835 28 C 10.062203 10.964561 10.698294 9.472354 8.421611 29 C 10.818413 11.820462 11.681064 10.510579 9.378332 30 C 10.293876 11.396474 11.419667 10.343280 9.121402 31 C 8.937390 10.064426 10.147802 9.122050 7.867765 32 H 7.957526 8.391184 8.115422 7.366534 6.878237 33 H 9.047007 10.005386 10.067760 9.183040 8.135588 34 H 5.091747 5.978406 5.818371 4.709305 3.526912 35 H 6.793421 8.061502 8.385739 7.534706 6.162463 36 H 2.942641 4.261993 5.272414 5.281520 4.281311 37 H 1.084399 2.133403 3.385692 3.873410 3.401991 38 H 2.146839 1.083863 2.157587 3.408489 3.872998 39 H 3.873223 3.408602 2.157028 1.083984 2.147633 40 H 3.395698 3.872713 3.390746 2.142443 1.083569 41 H 8.239162 9.026485 8.651073 7.392546 6.419236 42 H 11.896414 12.887316 12.719910 11.529779 10.419460 43 H 11.021495 12.176268 12.282812 11.252757 9.998137 44 H 6.996931 8.149276 8.469614 7.717692 6.493535 45 H 5.341788 6.429238 6.724781 6.024411 4.851677 46 H 6.461677 7.448819 7.319191 6.159527 4.928042 47 H 6.816983 7.974552 8.117441 7.144965 5.828587 48 H 7.844162 8.946299 8.938140 7.824756 6.542671 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405789 1.385305 0.000000 29 C 2.825206 2.428901 1.384951 0.000000 30 C 2.443014 2.785968 2.380738 1.390398 0.000000 31 C 1.394882 2.378966 2.720506 2.394069 1.384310 32 H 5.559774 5.492696 6.270168 7.037606 7.091092 33 H 3.049849 3.543596 3.918415 3.899910 3.446021 34 H 3.196750 3.609141 4.993478 5.876966 5.634906 35 H 2.758498 4.040224 4.998748 5.055782 4.099526 36 H 7.296805 8.316138 9.604967 10.031231 9.209468 37 H 8.304651 9.118407 10.487229 11.129065 10.480199 38 H 10.013852 10.597399 11.981580 12.807356 12.337651 39 H 8.131911 8.174587 9.461892 10.592918 10.567245 40 H 5.898269 6.137611 7.480649 8.486259 8.320342 41 H 2.146037 1.081633 2.145988 3.402897 3.867495 42 H 3.908187 3.404876 2.147697 1.083162 2.162228 43 H 3.410124 3.868862 3.377270 2.162204 1.083386 44 H 2.752652 3.992871 4.928442 4.987716 4.059046 45 H 3.461361 4.469117 5.690051 6.121652 5.430998 46 H 3.332336 3.678413 4.770601 5.475998 5.248142 47 H 4.010190 4.743079 5.666775 5.989930 5.425451 48 H 2.668797 3.206035 3.956757 4.270898 3.875491 31 32 33 34 35 31 C 0.000000 32 H 6.399867 0.000000 33 H 2.983911 4.162714 0.000000 34 H 4.434742 5.025420 4.939884 0.000000 35 H 2.823878 7.125646 4.717925 3.490865 0.000000 36 H 7.845991 8.835596 8.537869 5.235458 5.212398 37 H 9.101545 8.415268 9.218627 5.622219 6.806327 38 H 10.990962 9.137660 10.837106 6.999122 8.928272 39 H 9.422489 7.414388 9.463224 4.995935 8.072183 40 H 7.124719 6.525240 7.563377 2.752375 5.623863 41 H 3.367024 5.154577 4.126568 3.169577 4.522730 42 H 3.386798 7.796030 4.661910 6.930384 6.063064 43 H 2.135607 7.883667 3.961840 6.556478 4.572216 44 H 2.821679 5.161020 2.696155 3.633664 2.562599 45 H 4.113871 4.605422 3.796699 2.539855 3.070298 46 H 4.258816 7.389869 6.180166 2.647851 3.061400 47 H 4.432616 8.586501 6.758204 3.888963 2.512487 48 H 3.076651 7.833427 5.640797 3.742915 2.474008 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.726911 2.457373 0.000000 39 H 6.291882 4.957353 4.303487 0.000000 40 H 4.747494 4.298113 4.956558 2.472102 0.000000 41 H 8.219277 8.790065 10.064929 7.332654 5.455319 42 H 11.095158 12.212135 13.878718 11.571348 9.507683 43 H 9.719505 11.124125 13.085681 11.529113 9.238592 44 H 5.985803 7.000311 8.945470 8.242368 6.075968 45 H 4.836393 5.447466 7.241239 6.598949 4.561365 46 H 5.816724 6.899172 8.475760 6.380764 4.040693 47 H 5.393000 7.007403 8.908374 7.555972 5.157780 48 H 6.714301 8.125873 9.936797 8.085781 5.700245 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950473 2.518483 0.000000 44 H 4.475667 5.984669 4.538858 0.000000 45 H 4.538458 7.176820 6.087571 1.771961 0.000000 46 H 3.518116 6.435865 6.082555 4.762032 4.411344 47 H 4.912014 6.909378 6.005849 4.906827 4.853006 48 H 3.564138 5.172120 4.573631 4.424077 4.756287 46 47 48 46 H 0.000000 47 H 1.775954 0.000000 48 H 1.774638 1.771153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319075 0.0729728 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4734320472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4309758305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000031 0.000004 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3626. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3644 3432. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3626. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2407 74. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738101 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 0.000001146 -0.000002117 0.000004786 2 9 -0.000000085 0.000001191 0.000000329 3 9 0.000001390 -0.000001759 -0.000002574 4 8 0.000003270 0.000003964 -0.000002942 5 7 0.000004929 0.000000246 -0.000000815 6 7 -0.000007290 0.000000762 -0.000000412 7 7 0.000007535 0.000002921 -0.000000546 8 7 0.000004211 0.000001455 -0.000006019 9 7 -0.000002691 -0.000002368 -0.000004467 10 6 0.000006807 -0.000003751 -0.000003091 11 6 -0.000009979 -0.000007142 0.000002821 12 6 0.000005940 0.000001628 -0.000003762 13 6 -0.000004960 -0.000002314 -0.000004062 14 6 0.000001227 0.000000191 -0.000002772 15 6 -0.000002826 -0.000000329 0.000002313 16 6 -0.000002222 0.000001600 0.000000141 17 6 0.000001507 0.000004913 0.000002270 18 6 -0.000007312 0.000000439 0.000003646 19 6 0.000003786 -0.000002968 0.000002155 20 6 0.000002923 -0.000000686 -0.000001794 21 6 -0.000002560 -0.000000403 -0.000005990 22 6 -0.000000751 0.000000669 0.000002920 23 6 0.000000401 -0.000003620 0.000001497 24 6 0.000000639 -0.000003143 -0.000007622 25 6 -0.000002000 0.000003903 0.000001592 26 6 -0.000003478 0.000001729 0.000004127 27 6 -0.000001665 -0.000001872 0.000000626 28 6 -0.000005388 0.000005049 -0.000000505 29 6 -0.000001619 0.000000522 0.000002412 30 6 0.000001224 0.000000298 -0.000003260 31 6 0.000002414 0.000002862 0.000000576 32 1 0.000003431 -0.000002353 0.000000543 33 1 0.000003225 0.000000312 0.000001393 34 1 0.000001596 -0.000006242 0.000006557 35 1 0.000001858 0.000001589 0.000003395 36 1 -0.000000480 0.000001040 -0.000000646 37 1 0.000002288 -0.000000304 -0.000000197 38 1 0.000001701 -0.000001795 -0.000001103 39 1 -0.000002388 -0.000002230 0.000000086 40 1 -0.000001592 -0.000002370 -0.000000547 41 1 -0.000001299 -0.000002020 -0.000000256 42 1 -0.000001252 0.000000510 0.000000851 43 1 -0.000000053 0.000001950 0.000001803 44 1 0.000001903 0.000001826 0.000003193 45 1 0.000001681 0.000001727 0.000000684 46 1 -0.000001592 0.000001180 0.000000293 47 1 -0.000002366 0.000001901 0.000000891 48 1 -0.000001184 0.000003410 0.000001482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009979 RMS 0.000003035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008342 RMS 0.000001673 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 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 DE= 1.86D-09 DEPred=-8.11D-11 R=-2.29D+01 Trust test=-2.29D+01 RLast= 3.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00009 0.00107 0.00203 0.00270 0.00380 Eigenvalues --- 0.00491 0.00719 0.00890 0.01133 0.01270 Eigenvalues --- 0.01478 0.01571 0.01692 0.01769 0.01876 Eigenvalues --- 0.01914 0.01949 0.01975 0.02044 0.02116 Eigenvalues --- 0.02144 0.02202 0.02241 0.02342 0.02354 Eigenvalues --- 0.02430 0.02447 0.02535 0.02701 0.02812 Eigenvalues --- 0.02991 0.03293 0.03371 0.03885 0.04508 Eigenvalues --- 0.04743 0.04955 0.05059 0.05282 0.05481 Eigenvalues --- 0.05553 0.05811 0.06210 0.06512 0.06897 Eigenvalues --- 0.07548 0.08126 0.08251 0.08428 0.10289 Eigenvalues --- 0.11357 0.12447 0.13219 0.13523 0.13882 Eigenvalues --- 0.14212 0.14349 0.14623 0.14787 0.14944 Eigenvalues --- 0.15413 0.15525 0.15652 0.16003 0.16294 Eigenvalues --- 0.17047 0.17388 0.17988 0.18714 0.18976 Eigenvalues --- 0.20488 0.20751 0.20911 0.21240 0.21452 Eigenvalues --- 0.21880 0.22482 0.22812 0.23088 0.23482 Eigenvalues --- 0.23557 0.24176 0.25037 0.25843 0.26412 Eigenvalues --- 0.27173 0.28244 0.28606 0.29078 0.29693 Eigenvalues --- 0.30325 0.31118 0.32388 0.32997 0.33734 Eigenvalues --- 0.34001 0.34183 0.34386 0.34520 0.34646 Eigenvalues --- 0.35012 0.35248 0.35442 0.35492 0.35674 Eigenvalues --- 0.35778 0.35823 0.35976 0.36106 0.36278 Eigenvalues --- 0.36431 0.37308 0.37584 0.38209 0.39302 Eigenvalues --- 0.39810 0.41152 0.41971 0.42327 0.43146 Eigenvalues --- 0.43579 0.44615 0.45483 0.46013 0.46969 Eigenvalues --- 0.47472 0.48284 0.49153 0.49333 0.50202 Eigenvalues --- 0.50351 0.50805 0.52078 0.53418 0.57440 Eigenvalues --- 0.59184 0.63623 1.25785 Eigenvalue 1 is 9.33D-05 Eigenvector: D75 D73 D76 D74 D55 1 -0.33530 -0.30955 -0.26917 -0.24342 0.18511 D58 D56 D17 D54 D59 1 0.17730 0.15624 0.15556 0.15282 0.14842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 247 246 245 244 243 RFO step: Lambda=-1.30331906D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02520 0.94703 0.03555 -0.23488 0.22710 Iteration 1 RMS(Cart)= 0.00007494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24658 0.00000 -0.00001 0.00000 -0.00001 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54147 0.00000 0.00001 0.00000 0.00001 2.54148 R5 2.65407 0.00001 0.00001 0.00000 0.00001 2.65408 R6 1.84110 0.00001 0.00001 0.00000 0.00002 1.84111 R7 2.55560 0.00000 -0.00001 0.00000 -0.00002 2.55559 R8 2.54013 -0.00001 -0.00002 0.00000 -0.00002 2.54012 R9 2.73570 0.00000 -0.00001 0.00000 -0.00001 2.73569 R10 2.49453 0.00000 0.00001 0.00000 0.00001 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49729 0.00001 0.00002 0.00000 0.00002 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60715 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93578 0.00000 0.00001 0.00001 0.00001 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 -0.00001 -0.00001 -0.00002 2.95521 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 -0.00001 0.00000 -0.00001 2.90171 R24 2.84684 0.00000 -0.00001 0.00000 -0.00001 2.84684 R25 2.06380 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58136 0.00000 -0.00001 0.00000 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64610 0.00000 -0.00001 0.00000 -0.00001 2.64609 R34 2.64537 0.00000 -0.00001 0.00000 -0.00001 2.64536 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64399 0.00000 0.00001 0.00000 0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 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 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 -0.00001 2.61717 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86060 0.00001 0.00002 -0.00001 0.00001 1.86061 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11301 0.00000 -0.00001 0.00000 -0.00001 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95768 0.00000 -0.00001 0.00000 -0.00002 1.95766 A9 2.00894 0.00000 -0.00001 0.00000 -0.00001 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00001 0.00000 0.00001 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00001 0.00000 0.00001 2.14437 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86031 0.00000 -0.00002 0.00000 -0.00002 1.86029 A18 1.93131 0.00000 0.00003 0.00000 0.00002 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89710 0.00000 -0.00002 0.00000 -0.00002 1.89708 A21 1.91356 0.00000 -0.00002 0.00000 -0.00002 1.91353 A22 1.92943 0.00000 0.00002 0.00000 0.00002 1.92945 A23 1.86964 0.00000 0.00001 0.00000 0.00001 1.86964 A24 1.91499 0.00000 0.00001 0.00001 0.00002 1.91501 A25 1.90810 0.00000 -0.00001 0.00000 -0.00001 1.90809 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92754 A27 1.94412 0.00000 0.00001 0.00000 0.00000 1.94412 A28 1.92662 0.00000 0.00000 0.00000 0.00001 1.92663 A29 1.88491 0.00000 -0.00002 0.00000 -0.00002 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90221 0.00000 0.00002 0.00000 0.00002 1.90222 A32 1.88996 0.00000 -0.00001 0.00000 -0.00001 1.88995 A33 1.92286 0.00000 0.00000 0.00001 0.00000 1.92286 A34 1.92530 0.00000 0.00001 0.00000 0.00001 1.92530 A35 1.92879 0.00000 -0.00002 -0.00001 -0.00003 1.92877 A36 1.89866 0.00000 0.00001 0.00000 0.00001 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89081 0.00000 0.00001 0.00000 0.00001 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00001 1.98478 A40 2.14639 0.00000 0.00001 -0.00001 0.00001 2.14639 A41 2.15193 0.00000 -0.00001 0.00000 -0.00001 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10974 0.00000 -0.00001 0.00000 -0.00001 2.10973 A44 2.24728 0.00000 0.00001 -0.00001 0.00001 2.24729 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 -0.00001 0.00000 -0.00001 2.11336 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09920 0.00000 0.00001 0.00000 0.00001 2.09921 A56 2.09600 0.00000 -0.00001 0.00000 -0.00001 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 -0.00001 0.00000 -0.00001 2.09572 A62 2.09957 0.00000 0.00001 0.00000 0.00001 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 -0.00001 2.09924 A67 2.13974 0.00000 0.00001 0.00000 0.00001 2.13976 A68 2.04378 0.00000 -0.00001 0.00000 -0.00001 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13824 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00001 0.00000 0.00001 2.11828 A80 2.08328 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14767 0.00000 0.00001 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00001 0.00000 0.00000 3.14150 A85 3.14187 0.00000 0.00002 -0.00001 0.00001 3.14188 D1 0.00024 0.00000 0.00002 0.00001 0.00003 0.00026 D2 3.12759 0.00000 0.00003 0.00000 0.00003 3.12762 D3 0.00809 0.00000 -0.00003 0.00000 -0.00003 0.00807 D4 -3.11313 0.00000 0.00004 -0.00001 0.00003 -3.11310 D5 1.26445 0.00000 0.00003 -0.00002 0.00001 1.26446 D6 -0.84897 0.00000 0.00002 -0.00003 0.00000 -0.84897 D7 -2.95000 0.00000 0.00002 -0.00003 -0.00001 -2.95001 D8 0.00510 0.00000 -0.00003 0.00000 -0.00003 0.00507 D9 3.08670 0.00000 -0.00002 0.00000 -0.00002 3.08667 D10 -0.00610 0.00000 0.00002 0.00000 0.00002 -0.00608 D11 -3.14016 0.00000 0.00002 -0.00001 0.00001 -3.14015 D12 -3.08133 0.00000 0.00001 0.00000 0.00001 -3.08132 D13 0.06779 0.00000 0.00001 -0.00001 0.00000 0.06780 D14 -1.58256 0.00000 -0.00002 -0.00002 -0.00004 -1.58261 D15 2.55904 0.00000 -0.00006 -0.00002 -0.00008 2.55895 D16 0.51531 0.00000 -0.00003 -0.00002 -0.00005 0.51526 D17 1.48603 0.00000 -0.00002 -0.00002 -0.00003 1.48600 D18 -0.65555 0.00000 -0.00005 -0.00002 -0.00007 -0.65563 D19 -2.69928 0.00000 -0.00002 -0.00002 -0.00004 -2.69932 D20 -0.00265 0.00000 0.00003 0.00000 0.00003 -0.00261 D21 3.13200 0.00000 -0.00001 0.00000 -0.00001 3.13199 D22 -0.00084 0.00000 -0.00002 -0.00001 -0.00002 -0.00086 D23 -3.13536 0.00000 0.00002 0.00000 0.00002 -3.13534 D24 0.00412 0.00000 0.00000 0.00001 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00001 0.00001 3.13783 D26 -0.00852 0.00000 -0.00001 -0.00001 -0.00002 -0.00854 D27 -3.13582 0.00000 -0.00002 0.00000 -0.00002 -3.13584 D28 0.01516 0.00000 -0.00001 0.00001 0.00000 0.01516 D29 -3.13628 0.00000 -0.00002 0.00000 -0.00002 -3.13630 D30 0.95277 0.00000 -0.00005 0.00000 -0.00005 0.95272 D31 3.07488 0.00000 -0.00003 0.00000 -0.00003 3.07485 D32 -1.09199 0.00000 -0.00004 0.00000 -0.00004 -1.09202 D33 3.07683 0.00000 -0.00002 0.00000 -0.00002 3.07681 D34 -1.08424 0.00000 -0.00001 0.00000 -0.00001 -1.08424 D35 1.03208 0.00000 -0.00001 0.00000 -0.00001 1.03207 D36 -1.11120 0.00000 -0.00003 0.00000 -0.00003 -1.11123 D37 1.01092 0.00000 -0.00001 0.00000 -0.00001 1.01090 D38 3.12723 0.00000 -0.00002 0.00000 -0.00002 3.12722 D39 -1.04234 0.00000 0.00001 0.00000 0.00001 -1.04233 D40 1.08944 0.00000 0.00002 0.00000 0.00002 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00001 -3.13059 D42 3.12827 0.00000 0.00002 0.00000 0.00002 3.12829 D43 -1.02313 0.00000 0.00003 0.00000 0.00003 -1.02310 D44 1.04002 0.00000 0.00001 0.00000 0.00001 1.04003 D45 1.02370 0.00000 0.00003 0.00000 0.00003 1.02373 D46 -3.12770 0.00000 0.00004 0.00000 0.00004 -3.12767 D47 -1.06456 0.00000 0.00002 0.00001 0.00002 -1.06454 D48 -0.02888 0.00000 0.00008 -0.00001 0.00007 -0.02881 D49 -3.13857 0.00000 0.00007 -0.00001 0.00007 -3.13850 D50 2.04339 0.00000 0.00006 -0.00002 0.00004 2.04343 D51 -1.06630 0.00000 0.00005 -0.00001 0.00004 -1.06627 D52 -2.13111 0.00000 0.00006 -0.00001 0.00005 -2.13106 D53 1.04238 0.00000 0.00005 -0.00001 0.00005 1.04243 D54 1.00700 0.00000 0.00005 0.00001 0.00006 1.00706 D55 3.10346 0.00000 0.00006 0.00001 0.00008 3.10353 D56 -1.08923 0.00000 0.00007 0.00001 0.00008 -1.08915 D57 -1.13158 0.00000 0.00004 0.00001 0.00005 -1.13153 D58 0.96488 0.00000 0.00005 0.00001 0.00007 0.96494 D59 3.05538 0.00000 0.00006 0.00001 0.00007 3.05545 D60 3.08497 0.00000 0.00004 0.00000 0.00005 3.08502 D61 -1.10176 0.00000 0.00006 0.00001 0.00006 -1.10169 D62 0.98874 0.00000 0.00006 0.00001 0.00007 0.98881 D63 2.36966 0.00000 0.00001 0.00002 0.00003 2.36969 D64 -0.78754 0.00000 0.00002 0.00002 0.00004 -0.78750 D65 -1.76460 0.00000 0.00002 0.00002 0.00004 -1.76456 D66 1.36139 0.00000 0.00003 0.00001 0.00004 1.36144 D67 0.30960 0.00000 0.00003 0.00002 0.00006 0.30966 D68 -2.84759 0.00000 0.00005 0.00001 0.00006 -2.84753 D69 -0.01468 0.00000 0.00003 0.00000 0.00002 -0.01466 D70 3.13761 0.00000 0.00003 0.00001 0.00004 3.13765 D71 3.10449 0.00000 -0.00004 0.00000 -0.00004 3.10445 D72 -0.02640 0.00000 -0.00004 0.00001 -0.00002 -0.02643 D73 2.83196 0.00000 0.00000 0.00002 0.00002 2.83198 D74 -0.30740 0.00000 -0.00003 0.00003 0.00000 -0.30739 D75 -0.32082 0.00000 -0.00001 0.00001 0.00000 -0.32082 D76 2.82301 0.00000 -0.00003 0.00002 -0.00002 2.82299 D77 3.13260 0.00000 -0.00001 0.00000 -0.00001 3.13259 D78 -0.02751 0.00000 -0.00002 0.00000 -0.00002 -0.02753 D79 -0.01121 0.00000 0.00001 -0.00001 0.00000 -0.01121 D80 3.11186 0.00000 0.00000 -0.00001 -0.00001 3.11185 D81 -3.13627 0.00000 0.00004 0.00000 0.00004 -3.13624 D82 -0.00114 0.00000 -0.00002 0.00000 -0.00001 -0.00115 D83 0.00752 0.00000 0.00002 0.00000 0.00002 0.00754 D84 -3.14054 0.00000 -0.00004 0.00001 -0.00003 -3.14057 D85 0.00730 0.00000 -0.00002 0.00000 -0.00002 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11602 0.00000 -0.00001 0.00000 -0.00001 -3.11603 D88 0.01589 0.00000 0.00001 0.00000 0.00001 0.01590 D89 3.13796 0.00000 0.00001 -0.00001 0.00000 3.13796 D90 0.00039 0.00000 0.00001 0.00000 0.00001 0.00040 D91 0.00603 0.00000 -0.00001 -0.00001 -0.00002 0.00601 D92 -3.13154 0.00000 -0.00001 0.00001 0.00000 -3.13155 D93 3.14159 0.00000 0.00002 0.00001 0.00002 -3.14158 D94 0.00316 0.00000 0.00002 0.00000 0.00002 0.00318 D95 -0.00403 0.00000 0.00002 -0.00001 0.00001 -0.00402 D96 3.14074 0.00000 0.00002 -0.00001 0.00000 3.14074 D97 0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00001 D98 -3.13509 0.00000 0.00003 0.00000 0.00002 -3.13507 D99 3.13843 0.00000 -0.00003 0.00001 -0.00002 3.13841 D100 0.00332 0.00000 0.00003 0.00000 0.00003 0.00335 D101 -3.10968 0.00000 0.00002 0.00001 0.00003 -3.10965 D102 0.02719 0.00000 0.00002 0.00001 0.00003 0.02722 D103 0.00173 0.00000 0.00003 0.00000 0.00004 0.00176 D104 3.13859 0.00000 0.00003 0.00001 0.00004 3.13863 D105 -0.02211 0.00000 -0.00003 0.00000 -0.00004 -0.02214 D106 3.10873 0.00000 -0.00001 -0.00001 -0.00001 3.10871 D107 -3.13275 0.00000 -0.00004 0.00000 -0.00004 -3.13279 D108 -0.00192 0.00000 -0.00002 0.00000 -0.00002 -0.00194 D109 3.13917 0.00000 -0.00001 0.00001 0.00000 3.13917 D110 -0.00041 0.00000 -0.00003 0.00000 -0.00003 -0.00044 D111 0.00234 0.00000 -0.00001 0.00000 0.00000 0.00234 D112 -3.13724 0.00000 -0.00003 0.00000 -0.00003 -3.13727 D113 -3.14040 0.00000 -0.00002 -0.00001 -0.00003 -3.14043 D114 0.00063 0.00000 -0.00001 0.00000 -0.00001 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00001 0.00001 0.00002 3.14023 D117 0.00067 0.00000 0.00002 0.00000 0.00002 0.00069 D118 3.14115 0.00000 0.00001 0.00001 0.00001 3.14117 D119 -3.14036 0.00000 0.00001 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 -0.00001 0.00000 0.00000 0.00012 D121 3.13174 0.00000 0.00002 -0.00001 0.00001 3.13175 D122 0.00072 0.00000 -0.00001 0.00000 -0.00001 0.00071 D123 -0.00876 0.00000 0.00003 -0.00001 0.00002 -0.00874 D124 -3.13978 0.00000 0.00000 -0.00001 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-1.897644D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992922 7.927794 6.677291 2 9 0 -2.006920 10.812453 2.835688 3 9 0 2.412117 9.469403 -0.000029 4 8 0 1.072962 8.393411 4.471278 5 7 0 1.117323 11.169726 5.084433 6 7 0 2.151906 10.906542 5.914640 7 7 0 2.699670 12.550918 4.462311 8 7 0 -0.511430 7.358193 6.486227 9 7 0 3.789734 4.281637 11.978447 10 6 0 3.071620 11.759338 5.503047 11 6 0 1.464060 12.145385 4.227308 12 6 0 -0.104823 10.396176 5.145364 13 6 0 -0.064473 9.169056 4.193479 14 6 0 -1.365225 8.319544 4.372200 15 6 0 -1.373864 7.104363 3.433546 16 6 0 -1.499423 7.859380 5.800390 17 6 0 -2.209295 7.235704 8.040557 18 6 0 -0.890990 7.007100 7.765327 19 6 0 2.997781 4.744019 11.268314 20 6 0 0.109627 6.428906 8.681365 21 6 0 -0.108433 6.398359 10.064195 22 6 0 0.832779 5.843458 10.916307 23 6 0 2.017440 5.315991 10.389533 24 6 0 2.251193 5.348766 9.010441 25 6 0 1.300516 5.902494 8.167276 26 6 0 0.062505 9.652418 2.751406 27 6 0 1.188025 9.325454 1.997196 28 6 0 1.313337 9.799685 0.701635 29 6 0 0.353061 10.600313 0.105864 30 6 0 -0.775477 10.932658 0.846908 31 6 0 -0.899180 10.457821 2.141336 32 1 0 4.042734 11.816645 5.974070 33 1 0 0.794524 12.524824 3.468904 34 1 0 0.904558 7.946437 5.320435 35 1 0 -2.219792 8.957185 4.135901 36 1 0 -2.757808 7.022097 8.945780 37 1 0 -1.011587 6.825503 10.485832 38 1 0 0.658204 5.825281 11.985862 39 1 0 3.169890 4.940252 8.605315 40 1 0 1.475317 5.924183 7.098120 41 1 0 1.961302 8.705386 2.430200 42 1 0 0.485585 10.953849 -0.909363 43 1 0 -1.558776 11.555960 0.432586 44 1 0 -0.946149 11.045218 4.900791 45 1 0 -0.210192 10.061480 6.177671 46 1 0 -0.494734 6.482377 3.614654 47 1 0 -2.270513 6.503066 3.599938 48 1 0 -1.365125 7.426801 2.389982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904220 0.000000 3 F 8.727979 5.419684 0.000000 4 O 4.649162 4.244125 4.789957 0.000000 5 N 5.471877 3.865927 5.515373 2.843563 0.000000 6 N 5.993649 5.175387 6.092322 3.092449 1.352358 7 N 7.660615 5.274482 5.430553 4.464430 2.190560 8 N 2.553185 5.243552 7.421311 2.764415 4.375573 9 N 9.348858 12.642895 13.126105 8.980262 10.105195 10 C 7.268992 5.814031 5.996882 4.048289 2.083784 11 C 6.607207 3.970015 5.092158 3.780184 1.344173 12 C 4.096441 3.020904 5.802497 2.419223 1.447665 13 C 4.035576 2.884000 4.879469 1.404477 2.488598 14 C 2.848914 2.997873 5.891255 2.441317 3.846279 15 C 3.717697 3.808954 5.631741 2.953894 5.045653 16 C 1.733257 4.215169 7.178940 2.944298 4.279993 17 C 1.718009 6.318603 9.539281 4.985302 5.939830 18 C 2.539610 6.326718 8.790576 4.077956 5.343030 19 C 8.191608 11.531787 12.233062 7.951269 9.114067 20 C 3.986075 7.607050 9.482230 4.744695 6.035623 21 C 4.704313 8.679849 10.820032 6.054473 7.004744 22 C 6.078627 9.902081 11.610693 6.935297 7.903218 23 C 6.760621 10.171881 11.195964 6.737083 7.951133 24 C 6.292513 9.279600 9.909295 5.591251 7.112157 25 C 4.975490 7.966973 8.981279 4.462829 6.105834 26 C 5.265220 2.373880 3.622784 2.358831 2.976219 27 C 6.429391 3.622418 2.346919 2.646323 3.596856 28 C 7.599757 4.074799 1.344893 4.030583 4.596123 29 C 7.843571 3.614755 2.351570 4.944240 5.068971 30 C 6.923846 2.342253 3.608210 4.795891 4.647097 31 C 5.599972 1.354613 4.065354 3.685074 3.637982 32 H 8.069581 6.888843 6.622561 4.774564 3.125378 33 H 6.765440 3.343840 4.897520 4.260382 2.133172 34 H 4.126956 4.781708 5.735808 0.974275 3.238913 35 H 2.848866 2.275498 6.230800 3.357461 4.114776 36 H 2.453896 7.229374 10.618141 6.047848 6.865090 37 H 4.432349 8.683960 11.343070 6.555801 7.251182 38 H 6.777330 10.756415 12.649799 7.952124 8.740915 39 H 7.114980 9.724747 9.753941 5.780283 7.444191 40 H 4.914948 7.361351 7.989361 3.627571 5.630170 41 H 6.571665 4.511202 2.587077 2.247772 3.718901 42 H 8.877745 4.500887 2.596535 5.987668 6.030861 43 H 7.363199 2.555100 4.506536 5.765310 5.380554 44 H 4.130807 2.333252 6.146477 3.360561 2.075365 45 H 3.542008 3.867951 6.737288 2.709375 2.045892 46 H 4.208316 4.652210 5.517068 2.616013 5.170127 47 H 3.467251 4.384562 6.609535 3.938459 5.954735 48 H 4.613214 3.474650 4.914462 3.348193 5.237566 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473349 6.432091 0.000000 9 N 9.129162 11.227713 7.624283 0.000000 10 C 1.320055 1.359440 5.759772 9.917787 0.000000 11 C 2.203396 1.321520 5.649998 11.283946 2.088250 12 C 2.438255 3.602036 3.345532 9.962238 3.475045 13 C 3.300543 4.376043 2.955620 9.967321 4.273126 14 C 4.630539 5.868222 2.474322 10.036597 5.726831 15 C 5.748343 6.878736 3.182308 10.375252 6.761210 16 C 4.757147 6.436876 1.302954 8.885033 6.016022 17 C 6.083966 8.071758 2.305144 7.760273 7.402046 18 C 5.281090 7.384896 1.379649 6.862048 6.588169 19 C 8.206949 10.361381 6.482039 1.159860 9.080664 20 C 5.645786 7.873232 2.463315 5.387457 6.876672 21 C 6.530823 8.781830 3.726331 4.831209 7.723788 22 C 7.238204 9.493650 4.871030 3.508704 8.325469 23 C 7.162193 9.377717 5.079525 2.595296 8.155107 24 C 6.362603 8.529807 4.247534 3.509263 7.353254 25 C 5.553353 7.738601 2.868473 4.832020 6.673646 26 C 3.993053 4.275879 4.420606 11.308219 4.589707 27 C 4.333044 4.331915 5.187452 11.481914 4.665052 28 C 5.394789 4.861470 6.538513 12.796401 5.475888 29 C 6.088636 5.318841 7.208863 13.881448 6.153331 30 C 5.852535 5.269398 6.681949 13.747305 6.096161 31 C 4.873223 4.766519 5.351273 12.525970 5.363049 32 H 2.099297 2.151370 6.393786 9.638096 1.080837 33 H 3.231555 2.148749 6.124037 12.220218 3.147836 34 H 3.266677 5.015980 1.926169 8.129214 4.389501 35 H 5.106432 6.101031 3.316520 10.930722 6.141676 36 H 6.955718 8.969584 3.347921 7.718646 8.262935 37 H 6.896257 9.101462 4.065803 5.634877 8.114398 38 H 8.056680 10.295902 5.827851 3.491329 9.113973 39 H 6.623642 8.678009 4.887647 3.492277 7.492240 40 H 5.165491 7.236031 2.525463 5.645536 6.256315 41 H 4.125863 4.411665 4.937681 10.680906 4.472339 42 H 7.024663 6.025587 8.283570 14.883933 6.960991 43 H 6.651603 5.946679 7.440749 14.657054 6.869607 44 H 3.262677 3.968803 4.036922 10.875101 4.124941 45 H 2.522464 4.196078 2.737464 9.113451 3.756079 46 H 5.645164 6.910133 3.002210 9.651578 6.643134 47 H 6.656293 7.875464 3.486585 10.576424 7.732309 48 H 6.074645 6.861027 4.184821 11.331518 6.938786 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346056 1.553556 0.000000 14 C 4.760558 2.549274 1.563832 0.000000 15 C 5.839159 3.921329 2.560266 1.535517 0.000000 16 C 5.443038 2.968047 2.521209 1.506481 2.487522 17 C 7.220759 4.774885 4.810210 3.917142 4.683988 18 C 6.668270 4.355239 4.256206 3.668886 4.359697 19 C 10.329970 8.891769 8.888849 8.909354 9.277181 20 C 7.372330 5.318697 5.261165 4.931390 5.495143 21 C 8.340880 6.338568 6.491841 6.137530 6.787139 22 C 9.211705 7.410137 7.553879 7.334001 7.902586 23 C 9.215198 7.603525 7.587592 7.528084 7.942605 24 C 8.348171 6.779822 6.569631 6.589179 6.879311 25 C 7.384022 5.594650 5.322094 5.229809 5.568212 26 C 3.218311 2.512411 1.526217 2.538099 3.003508 27 C 3.605775 3.567754 2.533154 3.629268 3.682339 28 C 4.237381 4.702521 3.806445 4.778970 4.684992 29 C 4.539589 5.064374 4.351026 5.133813 5.126149 30 C 4.232416 4.383414 3.849073 4.427624 4.658821 31 C 3.575480 3.107891 2.562995 3.125090 3.625027 32 H 3.131901 4.461694 5.200901 6.636394 7.615733 33 H 1.080477 2.854905 3.538935 4.812987 5.838198 34 H 4.374830 2.655320 1.924539 2.488027 3.075817 35 H 4.872755 2.750055 2.166473 1.092112 2.154495 36 H 8.144705 5.732879 5.869229 4.953815 5.683906 37 H 8.578991 6.487875 6.781074 6.303468 7.067089 38 H 10.039336 8.262427 8.510248 8.263381 8.882987 39 H 8.601787 7.243074 6.914346 7.064428 7.216389 40 H 6.851645 5.129212 4.619209 4.608370 4.789547 41 H 3.912856 3.807855 2.725419 3.871179 3.833186 42 H 5.363075 6.108953 5.433880 6.185465 6.094010 43 H 4.887216 5.066493 4.698358 5.102197 5.371841 44 H 2.733689 1.090366 2.190348 2.807905 4.226829 45 H 3.309033 1.090313 2.180521 2.761914 4.198678 46 H 6.023444 4.220536 2.781799 2.169519 1.092033 47 H 6.795322 4.715386 3.510899 2.171526 1.092348 48 H 5.800439 4.242367 2.824845 2.173977 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431304 0.000000 18 C 2.226556 1.365993 0.000000 19 C 7.734889 6.613664 5.702192 0.000000 20 C 3.596570 2.537511 1.474676 4.227597 0.000000 21 C 4.716934 3.034778 2.503548 3.719585 1.400250 22 C 5.972915 4.411633 3.775463 2.453550 2.420881 23 C 6.316438 5.202718 4.266764 1.435435 2.792162 24 C 5.538477 4.939349 3.764797 2.453793 2.421011 25 C 4.155864 3.756631 2.486849 3.720109 1.399862 26 C 3.866641 6.243132 5.748589 10.258945 6.749643 27 C 4.882216 7.240928 6.555029 10.498495 7.364174 28 C 6.137890 8.534793 7.909067 11.834348 8.745694 29 C 6.585744 8.991418 8.551387 12.879868 9.539346 30 C 5.874191 8.214127 7.955368 12.694189 9.079974 31 C 4.527788 6.848302 6.598244 11.451444 7.747376 32 H 6.812166 8.021424 7.119126 8.896234 7.199063 33 H 5.697753 7.609055 7.193434 11.235037 8.049786 34 H 2.452970 4.195269 3.175508 7.072080 3.772356 35 H 2.120054 4.267311 4.329120 9.790053 5.699091 36 H 3.489707 1.079779 2.208778 6.611400 2.940064 37 H 4.822888 2.753568 2.729224 4.584745 2.161137 38 H 6.859517 5.077132 4.648614 2.675374 3.403674 39 H 6.179918 5.875686 4.633378 2.675760 3.403980 40 H 3.778646 4.023014 2.686501 4.593604 2.150935 41 H 4.904133 7.143525 6.283577 9.740584 6.905660 42 H 7.650933 10.059227 9.629229 13.898523 10.611246 43 H 6.517787 8.773198 8.654892 13.585939 9.854573 44 H 3.356330 5.095690 4.951263 9.788005 6.059517 45 H 2.579477 3.930873 3.509042 8.030014 4.423388 46 H 2.771818 4.805813 4.202433 8.590580 5.102908 47 H 2.697435 4.501066 4.416741 9.468535 5.611726 48 H 3.440355 5.716479 5.412512 10.249734 6.538516 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407635 1.399691 0.000000 24 C 2.789244 2.426714 1.399146 0.000000 25 C 2.414399 2.789164 2.407570 1.386121 0.000000 26 C 8.005936 9.042518 8.998187 7.904891 6.702705 27 C 8.679007 9.581286 9.337829 8.132034 7.056854 28 C 10.062205 10.964588 10.698347 9.472408 8.421642 29 C 10.818398 11.820468 11.681098 10.510620 9.378354 30 C 10.293843 11.396458 11.419678 10.343300 9.121408 31 C 8.937349 10.064401 10.147800 9.122056 7.867758 32 H 7.957332 8.390976 8.115210 7.366316 6.878015 33 H 9.046920 10.005295 10.067666 9.182937 8.135477 34 H 5.091753 5.978416 5.818377 4.709295 3.526895 35 H 6.793386 8.061476 8.385723 7.534689 6.162441 36 H 2.942633 4.261981 5.272402 5.281506 4.281305 37 H 1.084397 2.133404 3.385692 3.873405 3.401980 38 H 2.146848 1.083861 2.157584 3.408491 3.873000 39 H 3.873217 3.408600 2.157024 1.083981 2.147638 40 H 3.395690 3.872716 3.390752 2.142443 1.083568 41 H 8.239178 9.026529 8.651135 7.392599 6.419259 42 H 11.896400 12.887324 12.719948 11.529824 10.419485 43 H 11.021444 12.176232 12.282806 11.252765 9.998132 44 H 6.996842 8.149192 8.469545 7.717628 6.493461 45 H 5.341710 6.429165 6.724715 6.024340 4.851590 46 H 6.461645 7.448802 7.319184 6.159522 4.928037 47 H 6.817049 7.974632 8.117530 7.145053 5.828679 48 H 7.844138 8.946283 8.938125 7.824734 6.542650 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405790 1.385307 0.000000 29 C 2.825211 2.428902 1.384947 0.000000 30 C 2.443019 2.785967 2.380730 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559825 5.492806 6.270271 7.037683 7.091148 33 H 3.049814 3.543549 3.918332 3.899829 3.445977 34 H 3.196770 3.609149 4.993490 5.876985 5.634934 35 H 2.758452 4.040161 4.998698 5.055753 4.099514 36 H 7.296782 8.316121 9.604953 10.031213 9.209444 37 H 8.304606 9.118387 10.487208 11.129024 10.480140 38 H 10.013841 10.597423 11.981605 12.807356 12.337627 39 H 8.131950 8.174657 9.461978 10.592991 10.567296 40 H 5.898279 6.137638 7.480693 8.486299 8.320369 41 H 2.146037 1.081635 2.145992 3.402899 3.867495 42 H 3.908190 3.404876 2.147693 1.083161 2.162225 43 H 3.410124 3.868860 3.377266 2.162205 1.083386 44 H 2.752659 3.992887 4.928441 4.987706 4.059035 45 H 3.461357 4.469130 5.690048 6.121637 5.430980 46 H 3.332398 3.678442 4.770674 5.476108 5.248261 47 H 4.010163 4.743010 5.666731 5.989919 5.425459 48 H 2.668732 3.205891 3.956671 4.270894 3.875538 31 32 33 34 35 31 C 0.000000 32 H 6.399904 0.000000 33 H 2.983885 4.162721 0.000000 34 H 4.434771 5.025325 4.939828 0.000000 35 H 2.823865 7.125630 4.717948 3.490888 0.000000 36 H 7.845964 8.835503 8.537871 5.235500 5.212385 37 H 9.101482 8.415085 9.218545 5.622227 6.806280 38 H 10.990931 9.137457 10.837021 6.999136 8.928245 39 H 9.422522 7.414181 9.463129 4.995929 8.072179 40 H 7.124733 6.525045 7.563276 2.752351 5.623848 41 H 3.367021 5.154736 4.126546 3.169570 4.522650 42 H 3.386796 7.796113 4.661827 6.930401 6.063038 43 H 2.135603 7.883712 3.961811 6.556504 4.572211 44 H 2.821672 5.161005 2.696196 3.633684 2.562636 45 H 4.113854 4.605370 3.796701 2.539868 3.070307 46 H 4.258920 7.389849 6.180177 2.647863 3.061404 47 H 4.432625 8.586484 6.758195 3.889024 2.512475 48 H 3.076689 7.833349 5.640744 3.742865 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.726902 2.457384 0.000000 39 H 6.291868 4.957345 4.303481 0.000000 40 H 4.747485 4.298100 4.956559 2.472111 0.000000 41 H 8.219261 8.790065 10.064977 7.332733 5.455341 42 H 11.095139 12.212094 13.878719 11.571428 9.507728 43 H 9.719468 11.124045 13.085636 11.529153 9.238613 44 H 5.985779 7.000211 8.945385 8.242322 6.075915 45 H 4.836385 5.447387 7.241172 6.598892 4.561292 46 H 5.816674 6.899127 8.475740 6.380777 4.040695 47 H 5.393039 7.007452 8.908450 7.556068 5.157870 48 H 6.714301 8.125844 9.936782 8.085768 5.700222 41 42 43 44 45 41 H 0.000000 42 H 4.287891 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475701 5.984655 4.538835 0.000000 45 H 4.538493 7.176802 6.087541 1.771947 0.000000 46 H 3.518070 6.435979 6.082679 4.762083 4.411349 47 H 4.911900 6.909367 6.005866 4.906863 4.853034 48 H 3.563918 5.172125 4.573713 4.424098 4.756258 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319101 0.0729732 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4772966526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4348403444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000043 -0.000014 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2415 618. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3673 3572. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 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 0.000000883 0.000002194 0.000001865 2 9 0.000000400 0.000001806 0.000000992 3 9 -0.000001639 -0.000000147 -0.000000475 4 8 -0.000000073 -0.000001264 0.000001842 5 7 0.000001575 -0.000000327 0.000000093 6 7 0.000002079 -0.000001640 -0.000000706 7 7 0.000002559 -0.000001848 -0.000000907 8 7 -0.000000244 0.000001449 0.000000659 9 7 -0.000000410 -0.000003185 -0.000002359 10 6 0.000001464 -0.000000814 -0.000000223 11 6 0.000002339 -0.000000474 0.000000418 12 6 0.000000119 -0.000000809 -0.000000288 13 6 0.000000472 0.000002414 0.000000373 14 6 -0.000001116 0.000000700 0.000000836 15 6 -0.000002444 0.000001665 0.000000200 16 6 -0.000001434 0.000001446 -0.000001194 17 6 0.000000700 0.000001108 0.000001786 18 6 -0.000000840 -0.000000596 0.000000291 19 6 0.000000071 -0.000002365 -0.000001231 20 6 -0.000000579 0.000000708 0.000000187 21 6 0.000000928 -0.000000970 -0.000000114 22 6 0.000000079 -0.000000849 -0.000001558 23 6 -0.000000185 -0.000001093 -0.000002154 24 6 -0.000000887 -0.000001557 -0.000000834 25 6 0.000000788 -0.000001605 -0.000000103 26 6 -0.000000899 0.000001046 0.000000998 27 6 0.000000032 -0.000000445 -0.000000552 28 6 -0.000000524 -0.000000942 -0.000000536 29 6 -0.000001764 0.000001034 -0.000000134 30 6 -0.000000424 0.000001136 0.000000825 31 6 0.000000254 0.000001637 0.000000736 32 1 0.000002556 -0.000002302 -0.000001107 33 1 0.000001703 0.000000297 0.000000536 34 1 0.000000374 -0.000000276 -0.000001799 35 1 -0.000000177 0.000001141 0.000001624 36 1 0.000000047 0.000001433 0.000000627 37 1 0.000000906 0.000000010 0.000000819 38 1 0.000000666 -0.000001065 -0.000000062 39 1 -0.000001010 -0.000002496 -0.000001839 40 1 -0.000000562 -0.000001393 -0.000000955 41 1 -0.000001158 -0.000000459 -0.000000528 42 1 -0.000001051 0.000000940 0.000000253 43 1 0.000000149 0.000002081 0.000001249 44 1 0.000000978 0.000001283 0.000000612 45 1 0.000001061 -0.000000396 0.000000648 46 1 -0.000001856 0.000000815 0.000000284 47 1 -0.000001834 0.000001961 0.000000686 48 1 -0.000002071 0.000001017 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003185 RMS 0.000001221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001679 RMS 0.000000390 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 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 DE= -1.75D-09 DEPred=-1.90D-09 R= 9.21D-01 Trust test= 9.21D-01 RLast= 3.80D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00081 0.00197 0.00256 0.00456 0.00531 Eigenvalues --- 0.00697 0.00814 0.00916 0.01044 0.01340 Eigenvalues --- 0.01535 0.01651 0.01672 0.01855 0.01899 Eigenvalues --- 0.01941 0.01964 0.02035 0.02131 0.02160 Eigenvalues --- 0.02195 0.02239 0.02244 0.02336 0.02358 Eigenvalues --- 0.02447 0.02546 0.02666 0.02756 0.02876 Eigenvalues --- 0.02970 0.03364 0.03629 0.04405 0.04472 Eigenvalues --- 0.04709 0.05027 0.05143 0.05477 0.05540 Eigenvalues --- 0.05588 0.05837 0.06373 0.06803 0.07187 Eigenvalues --- 0.07919 0.08260 0.08436 0.08603 0.10823 Eigenvalues --- 0.11197 0.12909 0.13200 0.13307 0.14012 Eigenvalues --- 0.14214 0.14299 0.14727 0.14801 0.15133 Eigenvalues --- 0.15428 0.15606 0.15703 0.15933 0.16454 Eigenvalues --- 0.17239 0.17738 0.18674 0.18895 0.19559 Eigenvalues --- 0.20652 0.20773 0.20977 0.21502 0.21764 Eigenvalues --- 0.22535 0.22579 0.23019 0.23107 0.23486 Eigenvalues --- 0.23744 0.24260 0.24967 0.25544 0.26422 Eigenvalues --- 0.27473 0.28376 0.28766 0.29298 0.29762 Eigenvalues --- 0.30283 0.31572 0.32520 0.33173 0.33927 Eigenvalues --- 0.33962 0.34265 0.34330 0.34565 0.34691 Eigenvalues --- 0.35106 0.35261 0.35480 0.35547 0.35718 Eigenvalues --- 0.35801 0.35877 0.35986 0.36227 0.36369 Eigenvalues --- 0.36659 0.37375 0.38200 0.38488 0.39224 Eigenvalues --- 0.40425 0.41733 0.42491 0.43267 0.43305 Eigenvalues --- 0.44369 0.44993 0.45868 0.46718 0.47089 Eigenvalues --- 0.47696 0.48366 0.48791 0.49510 0.50156 Eigenvalues --- 0.50457 0.51472 0.51978 0.53678 0.58360 Eigenvalues --- 0.59590 0.62871 1.28061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 248 247 246 245 244 RFO step: Lambda=-8.17871467D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.13576 0.02655 1.38461 -0.13600 -0.41093 Iteration 1 RMS(Cart)= 0.00003044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 -0.00001 -0.00001 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00001 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 0.00000 -0.00001 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95521 0.00000 0.00001 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00001 0.00001 1.56333 A2 1.86061 0.00000 0.00001 0.00001 0.00001 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 -0.00001 -0.00001 1.93133 A19 1.91788 0.00000 0.00000 0.00001 0.00000 1.91788 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00001 0.00001 1.91354 A22 1.92945 0.00000 0.00000 -0.00001 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.91501 0.00000 0.00000 -0.00001 -0.00001 1.91500 A25 1.90809 0.00000 0.00000 -0.00001 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00001 0.00001 1.92755 A27 1.94412 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 -0.00001 1.92662 A29 1.88489 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 -0.00001 1.88994 A33 1.92286 0.00000 0.00000 0.00000 -0.00001 1.92285 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00001 0.00000 0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 -0.00001 -0.00001 1.98477 A40 2.14639 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00001 0.00000 2.15192 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10973 0.00000 0.00000 0.00001 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00001 2.24729 A45 1.99295 0.00000 0.00000 0.00001 0.00001 1.99295 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 -0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00001 2.10029 A53 2.07645 0.00000 0.00000 0.00000 -0.00001 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00001 0.00001 2.09185 A58 2.09285 0.00000 0.00000 -0.00001 -0.00001 2.09284 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00001 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14188 0.00000 0.00001 0.00000 0.00001 3.14189 D1 0.00026 0.00000 0.00000 -0.00001 -0.00001 0.00025 D2 3.12762 0.00000 0.00000 -0.00004 -0.00004 3.12758 D3 0.00807 0.00000 0.00000 0.00001 0.00002 0.00808 D4 -3.11310 0.00000 0.00001 0.00002 0.00003 -3.11307 D5 1.26446 0.00000 0.00003 -0.00003 0.00000 1.26446 D6 -0.84897 0.00000 0.00003 -0.00002 0.00001 -0.84896 D7 -2.95001 0.00000 0.00003 -0.00003 0.00000 -2.95001 D8 0.00507 0.00000 0.00000 0.00000 0.00001 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00609 D11 -3.14015 0.00000 0.00001 -0.00002 -0.00001 -3.14016 D12 -3.08132 0.00000 0.00000 0.00000 0.00001 -3.08132 D13 0.06780 0.00000 0.00001 -0.00001 0.00000 0.06779 D14 -1.58261 0.00000 0.00001 0.00001 0.00002 -1.58259 D15 2.55895 0.00000 0.00001 0.00002 0.00003 2.55899 D16 0.51526 0.00000 0.00001 0.00002 0.00003 0.51529 D17 1.48600 0.00000 0.00001 0.00000 0.00001 1.48601 D18 -0.65563 0.00000 0.00001 0.00001 0.00003 -0.65560 D19 -2.69932 0.00000 0.00001 0.00001 0.00002 -2.69930 D20 -0.00261 0.00000 0.00000 0.00000 -0.00001 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00001 3.13200 D22 -0.00086 0.00000 0.00001 0.00000 0.00001 -0.00085 D23 -3.13534 0.00000 0.00000 -0.00001 -0.00001 -3.13535 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 -0.00001 0.00002 0.00001 3.13784 D26 -0.00854 0.00000 0.00001 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00003 0.00003 -3.13581 D28 0.01516 0.00000 -0.00001 0.00001 0.00001 0.01517 D29 -3.13630 0.00000 0.00000 0.00001 0.00001 -3.13629 D30 0.95272 0.00000 0.00000 0.00001 0.00002 0.95273 D31 3.07485 0.00000 0.00000 0.00000 0.00001 3.07486 D32 -1.09202 0.00000 0.00000 0.00001 0.00001 -1.09201 D33 3.07681 0.00000 0.00000 0.00000 0.00001 3.07681 D34 -1.08424 0.00000 0.00000 0.00000 0.00000 -1.08425 D35 1.03207 0.00000 0.00000 0.00000 0.00000 1.03207 D36 -1.11123 0.00000 0.00000 0.00000 0.00001 -1.11122 D37 1.01090 0.00000 0.00000 0.00000 0.00000 1.01090 D38 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 -0.00001 -1.04234 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13059 0.00000 -0.00001 -0.00001 -0.00001 -3.13061 D42 3.12829 0.00000 0.00000 0.00000 -0.00001 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 -0.00001 -0.00001 -0.00001 1.04002 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 -0.00001 0.00000 -0.00001 -1.06455 D48 -0.02881 0.00000 0.00001 0.00000 0.00001 -0.02879 D49 -3.13850 0.00000 0.00001 -0.00001 0.00000 -3.13850 D50 2.04343 0.00000 0.00001 0.00001 0.00002 2.04345 D51 -1.06627 0.00000 0.00001 0.00000 0.00001 -1.06626 D52 -2.13106 0.00000 0.00001 0.00000 0.00001 -2.13105 D53 1.04243 0.00000 0.00001 -0.00001 0.00000 1.04243 D54 1.00706 0.00000 -0.00001 0.00000 -0.00001 1.00705 D55 3.10353 0.00000 -0.00001 0.00000 -0.00001 3.10352 D56 -1.08915 0.00000 -0.00001 0.00000 -0.00001 -1.08916 D57 -1.13153 0.00000 -0.00001 0.00000 -0.00001 -1.13153 D58 0.96494 0.00000 -0.00001 0.00000 -0.00001 0.96493 D59 3.05545 0.00000 -0.00001 0.00000 -0.00001 3.05544 D60 3.08502 0.00000 0.00000 0.00000 0.00000 3.08503 D61 -1.10169 0.00000 -0.00001 0.00000 0.00000 -1.10169 D62 0.98881 0.00000 0.00000 0.00001 0.00000 0.98881 D63 2.36969 0.00000 -0.00002 0.00003 0.00000 2.36969 D64 -0.78750 0.00000 -0.00002 -0.00001 -0.00002 -0.78752 D65 -1.76456 0.00000 -0.00002 0.00002 0.00000 -1.76455 D66 1.36144 0.00000 -0.00001 -0.00001 -0.00002 1.36142 D67 0.30966 0.00000 -0.00002 0.00002 0.00000 0.30966 D68 -2.84753 0.00000 -0.00002 -0.00001 -0.00003 -2.84756 D69 -0.01466 0.00000 0.00000 -0.00002 -0.00002 -0.01468 D70 3.13765 0.00000 -0.00001 -0.00001 -0.00002 3.13763 D71 3.10445 0.00000 0.00000 -0.00003 -0.00003 3.10442 D72 -0.02643 0.00000 -0.00001 -0.00002 -0.00003 -0.02646 D73 2.83198 0.00000 -0.00002 0.00000 -0.00002 2.83196 D74 -0.30739 0.00000 -0.00003 0.00000 -0.00002 -0.30742 D75 -0.32082 0.00000 -0.00001 0.00000 -0.00002 -0.32084 D76 2.82299 0.00000 -0.00002 0.00000 -0.00002 2.82297 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01121 0.00000 0.00001 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 0.00001 0.00000 0.00001 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00001 -3.13623 D82 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14057 0.00000 -0.00001 0.00000 -0.00001 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 -0.00001 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 -0.00001 -3.11604 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13796 0.00000 0.00001 0.00000 0.00001 3.13797 D90 0.00040 0.00000 0.00000 0.00001 0.00000 0.00040 D91 0.00601 0.00000 0.00001 0.00000 0.00001 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00402 0.00000 0.00001 0.00000 0.00000 -0.00401 D96 3.14074 0.00000 0.00001 0.00000 0.00001 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 -0.00001 0.00000 -0.00001 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 -0.00001 0.00000 -0.00001 -3.10965 D102 0.02722 0.00000 -0.00001 0.00001 0.00000 0.02722 D103 0.00176 0.00000 0.00000 0.00001 0.00000 0.00177 D104 3.13863 0.00000 0.00000 0.00002 0.00001 3.13864 D105 -0.02214 0.00000 0.00000 0.00001 0.00001 -0.02214 D106 3.10871 0.00000 0.00001 0.00001 0.00001 3.10872 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 3.13917 0.00000 -0.00001 0.00000 -0.00001 3.13916 D110 -0.00044 0.00000 0.00000 -0.00001 -0.00001 -0.00044 D111 0.00234 0.00000 0.00000 -0.00001 -0.00002 0.00232 D112 -3.13727 0.00000 0.00000 -0.00002 -0.00001 -3.13728 D113 -3.14043 0.00000 0.00001 0.00000 0.00001 -3.14042 D114 0.00063 0.00000 0.00000 0.00001 0.00001 0.00064 D115 -0.00083 0.00000 0.00000 0.00000 0.00001 -0.00082 D116 3.14023 0.00000 0.00000 0.00001 0.00001 3.14024 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14117 0.00000 -0.00001 0.00000 -0.00001 3.14116 D119 -3.14036 0.00000 0.00000 -0.00001 -0.00001 -3.14037 D120 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D121 3.13175 0.00000 0.00001 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00874 D124 -3.13979 0.00000 0.00001 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 0.000127 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.373257D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992904 7.927824 6.677321 2 9 0 -2.006900 10.812474 2.835666 3 9 0 2.412135 9.469366 -0.000022 4 8 0 1.072967 8.393422 4.471296 5 7 0 1.117302 11.169761 5.084426 6 7 0 2.151898 10.906582 5.914619 7 7 0 2.699631 12.550976 4.462302 8 7 0 -0.511422 7.358205 6.486239 9 7 0 3.789723 4.281570 11.978419 10 6 0 3.071598 11.759396 5.503029 11 6 0 1.464023 12.145431 4.227307 12 6 0 -0.104834 10.396192 5.145359 13 6 0 -0.064466 9.169068 4.193484 14 6 0 -1.365221 8.319555 4.372213 15 6 0 -1.373866 7.104367 3.433568 16 6 0 -1.499409 7.859407 5.800407 17 6 0 -2.209291 7.235698 8.040573 18 6 0 -0.890988 7.007100 7.765337 19 6 0 2.997774 4.743976 11.268297 20 6 0 0.109632 6.428899 8.681367 21 6 0 -0.108424 6.398360 10.064195 22 6 0 0.832785 5.843453 10.916304 23 6 0 2.017435 5.315966 10.389526 24 6 0 2.251183 5.348730 9.010435 25 6 0 1.300512 5.902469 8.167272 26 6 0 0.062520 9.652425 2.751408 27 6 0 1.188037 9.325441 1.997202 28 6 0 1.313353 9.799657 0.701635 29 6 0 0.353081 10.600282 0.105851 30 6 0 -0.775453 10.932645 0.846893 31 6 0 -0.899159 10.457825 2.141325 32 1 0 4.042719 11.816706 5.974038 33 1 0 0.794480 12.524864 3.468906 34 1 0 0.904568 7.946448 5.320450 35 1 0 -2.219792 8.957189 4.135920 36 1 0 -2.757812 7.022058 8.945782 37 1 0 -1.011572 6.825511 10.485840 38 1 0 0.658212 5.825286 11.985861 39 1 0 3.169869 4.940193 8.605306 40 1 0 1.475311 5.924144 7.098115 41 1 0 1.961303 8.705365 2.430212 42 1 0 0.485603 10.953799 -0.909384 43 1 0 -1.558746 11.555949 0.432566 44 1 0 -0.946165 11.045220 4.900768 45 1 0 -0.210207 10.061504 6.177671 46 1 0 -0.494731 6.482391 3.614676 47 1 0 -2.270510 6.503066 3.599978 48 1 0 -1.365141 7.426790 2.389998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904256 0.000000 3 F 8.727985 5.419680 0.000000 4 O 4.649155 4.244134 4.789960 0.000000 5 N 5.471861 3.865904 5.515392 2.843580 0.000000 6 N 5.993639 5.175366 6.092314 3.092450 1.352359 7 N 7.660601 5.274445 5.430591 4.464456 2.190562 8 N 2.553181 5.243578 7.421305 2.764409 4.375589 9 N 9.348841 12.642922 13.126082 8.980255 10.105253 10 C 7.268981 5.814003 5.996891 4.048305 2.083788 11 C 6.607191 3.969980 5.092205 3.780215 1.344173 12 C 4.096425 3.020899 5.802507 2.419227 1.447666 13 C 4.035577 2.884008 4.879470 1.404479 2.488599 14 C 2.848918 2.997895 5.891258 2.441318 3.846276 15 C 3.717701 3.808973 5.631746 2.953902 5.045659 16 C 1.733259 4.215192 7.178936 2.944287 4.279982 17 C 1.718005 6.318650 9.539288 4.985306 5.939854 18 C 2.539599 6.326752 8.790574 4.077955 5.343057 19 C 8.191591 11.531812 12.233041 7.951261 9.114118 20 C 3.986064 7.607079 9.482219 4.744687 6.035656 21 C 4.704296 8.679876 10.820017 6.054460 7.004768 22 C 6.078608 9.902106 11.610675 6.935284 7.903247 23 C 6.760604 10.171906 11.195947 6.737077 7.951179 24 C 6.292504 9.279631 9.909283 5.591255 7.112218 25 C 4.975484 7.967004 8.981267 4.462832 6.105888 26 C 5.265231 2.373880 3.622785 2.358836 2.976214 27 C 6.429394 3.622417 2.346921 2.646326 3.596870 28 C 7.599765 4.074796 1.344893 4.030586 4.596137 29 C 7.843587 3.614750 2.351570 4.944247 5.068979 30 C 6.923866 2.342246 3.608208 4.795895 4.647088 31 C 5.599994 1.354612 4.065352 3.685079 3.637968 32 H 8.069573 6.888814 6.622553 4.774572 3.125383 33 H 6.765426 3.343801 4.897585 4.260417 2.133173 34 H 4.126952 4.781726 5.735806 0.974273 3.238937 35 H 2.848862 2.275536 6.230818 3.357465 4.114770 36 H 2.453894 7.229429 10.618149 6.047853 6.865130 37 H 4.432335 8.683992 11.343062 6.555791 7.251199 38 H 6.777308 10.756436 12.649781 7.952108 8.740937 39 H 7.114973 9.724781 9.753935 5.780297 7.444270 40 H 4.914952 7.361388 7.989355 3.627588 5.630241 41 H 6.571657 4.511201 2.587080 2.247771 3.718930 42 H 8.877760 4.500882 2.596538 5.987674 6.030874 43 H 7.363224 2.555090 4.506535 5.765313 5.380537 44 H 4.130792 2.333233 6.146482 3.360561 2.075364 45 H 3.541983 3.867953 6.737300 2.709382 2.045898 46 H 4.208318 4.652218 5.517059 2.616012 5.170131 47 H 3.467251 4.384593 6.609546 3.938462 5.954737 48 H 4.613219 3.474670 4.914482 3.348216 5.237585 6 7 8 9 10 6 N 0.000000 7 N 2.261254 0.000000 8 N 4.473366 6.432111 0.000000 9 N 9.129234 11.227795 7.624275 0.000000 10 C 1.320055 1.359438 5.759793 9.917875 0.000000 11 C 2.203394 1.321521 5.650017 11.284012 2.088250 12 C 2.438257 3.602039 3.345540 9.962273 3.475050 13 C 3.300536 4.376049 2.955625 9.967328 4.273126 14 C 4.630535 5.868225 2.474323 10.036590 5.726832 15 C 5.748345 6.878752 3.182302 10.375226 6.761221 16 C 4.757139 6.436869 1.302954 8.885025 6.016016 17 C 6.083998 8.071785 2.305151 7.760262 7.402078 18 C 5.281125 7.384927 1.379651 6.862042 6.588205 19 C 8.207014 10.361452 6.482031 1.159860 9.080742 20 C 5.645829 7.873273 2.463311 5.387453 6.876719 21 C 6.530858 8.781860 3.726323 4.831211 7.723826 22 C 7.238245 9.493689 4.871021 3.508710 8.325516 23 C 7.162252 9.377779 5.079519 2.595295 8.155176 24 C 6.362677 8.529887 4.247534 3.509253 7.353340 25 C 5.553418 7.738668 2.868474 4.832010 6.673719 26 C 3.993034 4.275876 4.420613 11.308221 4.589695 27 C 4.333035 4.331941 5.187449 11.481902 4.665057 28 C 5.394779 4.861496 6.538512 12.796387 5.475891 29 C 6.088624 5.318850 7.208868 13.881444 6.153325 30 C 5.852513 5.269382 6.681957 13.747308 6.096140 31 C 4.873200 4.766498 5.351286 12.525979 5.363026 32 H 2.099300 2.151368 6.393808 9.638198 1.080838 33 H 3.231553 2.148748 6.124055 12.220278 3.147835 34 H 3.266690 5.016010 1.926167 8.129206 4.389525 35 H 5.106425 6.101029 3.316516 10.930712 6.141673 36 H 6.955770 8.969627 3.347927 7.718638 8.262986 37 H 6.896285 9.101483 4.065799 5.634879 8.114426 38 H 8.056714 10.295932 5.827840 3.491343 9.114011 39 H 6.623735 8.678112 4.887651 3.492262 7.492350 40 H 5.165570 7.236115 2.525477 5.645521 6.256404 41 H 4.125867 4.411717 4.937668 10.680887 4.472367 42 H 7.024656 6.025604 8.283574 14.883928 6.960991 43 H 6.651577 5.946649 7.440760 14.657061 6.869576 44 H 3.262685 3.968802 4.036929 10.875143 4.124947 45 H 2.522478 4.196084 2.737475 9.113493 3.756091 46 H 5.645162 6.910148 3.002200 9.651546 6.643144 47 H 6.656291 7.875476 3.486568 10.576376 7.732316 48 H 6.074658 6.861057 4.184821 11.331497 6.938810 11 12 13 14 15 11 C 0.000000 12 C 2.522691 0.000000 13 C 3.346067 1.553554 0.000000 14 C 4.760561 2.549265 1.563834 0.000000 15 C 5.839175 3.921324 2.560271 1.535516 0.000000 16 C 5.443030 2.968031 2.521205 1.506480 2.487523 17 C 7.220783 4.774906 4.810227 3.917150 4.683981 18 C 6.668297 4.355258 4.256217 3.668887 4.359685 19 C 10.330028 8.891799 8.888854 8.909347 9.277158 20 C 7.372365 5.318718 5.261172 4.931387 5.495126 21 C 8.340905 6.338583 6.491842 6.137524 6.787121 22 C 9.211736 7.410153 7.553879 7.333993 7.902566 23 C 9.215249 7.603552 7.587598 7.528079 7.942585 24 C 8.348239 6.779860 6.569645 6.589180 6.879295 25 C 7.384080 5.594685 5.322108 5.229810 5.568197 26 C 3.218318 2.512409 1.526218 2.538108 3.003522 27 C 3.605812 3.567760 2.533154 3.629270 3.682345 28 C 4.237419 4.702530 3.806447 4.778975 4.684997 29 C 4.539612 5.064383 4.351029 5.133821 5.126155 30 C 4.232411 4.383414 3.849074 4.427634 4.658830 31 C 3.575467 3.107888 2.562999 3.125104 3.625041 32 H 3.131901 4.461700 5.200898 6.636394 7.615742 33 H 1.080476 2.854909 3.538951 4.812993 5.838216 34 H 4.374862 2.655333 1.924547 2.488032 3.075823 35 H 4.872754 2.750044 2.166480 1.092110 2.154493 36 H 8.144744 5.732913 5.869251 4.953821 5.683888 37 H 8.579007 6.487887 6.781078 6.303466 7.067076 38 H 10.039359 8.262438 8.510245 8.263370 8.882967 39 H 8.601875 7.243124 6.914368 7.064433 7.216374 40 H 6.851721 5.129262 4.619235 4.608379 4.789535 41 H 3.912914 3.807866 2.725415 3.871172 3.833180 42 H 5.363104 6.108965 5.433884 6.185471 6.094012 43 H 4.887196 5.066490 4.698359 5.102207 5.371851 44 H 2.733683 1.090367 2.190340 2.807887 4.226810 45 H 3.309036 1.090316 2.180524 2.761906 4.198674 46 H 6.023459 4.220527 2.781795 2.169513 1.092032 47 H 6.795334 4.715377 3.510903 2.171526 1.092348 48 H 5.800470 4.242374 2.824862 2.173983 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431314 0.000000 18 C 2.226557 1.365992 0.000000 19 C 7.734881 6.613653 5.702186 0.000000 20 C 3.596567 2.537508 1.474675 4.227592 0.000000 21 C 4.716926 3.034770 2.503541 3.719585 1.400249 22 C 5.972906 4.411622 3.775455 2.453553 2.420877 23 C 6.316431 5.202708 4.266759 1.435435 2.792157 24 C 5.538477 4.939343 3.764798 2.453785 2.421011 25 C 4.155866 3.756630 2.486852 3.720101 1.399863 26 C 3.866643 6.243153 5.748601 10.258947 6.749648 27 C 4.882211 7.240938 6.555031 10.498484 7.364167 28 C 6.137889 8.534806 7.909070 11.834336 8.745688 29 C 6.585748 8.991439 8.551397 12.879864 9.539348 30 C 5.874198 8.214154 7.955383 12.694192 9.079982 31 C 4.527798 6.848333 6.598264 11.451453 7.747390 32 H 6.812162 8.021461 7.119167 8.896325 7.199116 33 H 5.697747 7.609077 7.193459 11.235089 8.049817 34 H 2.452966 4.195277 3.175511 7.072073 3.772351 35 H 2.120046 4.267313 4.329115 9.790044 5.699084 36 H 3.489716 1.079778 2.208779 6.611391 2.940066 37 H 4.822884 2.753565 2.729222 4.584744 2.161140 38 H 6.859505 5.077118 4.648604 2.675384 3.403670 39 H 6.179922 5.875682 4.633381 2.675750 3.403981 40 H 3.778658 4.023021 2.686513 4.593594 2.150940 41 H 4.904120 7.143523 6.283569 9.740566 6.905644 42 H 7.650936 10.059247 9.629238 13.898518 10.611247 43 H 6.517796 8.773229 8.654910 13.585946 9.854585 44 H 3.356312 5.095716 4.951284 9.788041 6.059542 45 H 2.579458 3.930893 3.509064 8.030051 4.423416 46 H 2.771817 4.805803 4.202419 8.590552 5.102888 47 H 2.697433 4.501042 4.416712 9.468491 5.611692 48 H 3.440359 5.716476 5.412507 10.249717 6.538506 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407632 1.399690 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414400 2.789163 2.407567 1.386119 0.000000 26 C 8.005937 9.042517 8.998190 7.904902 6.702715 27 C 8.678997 9.581275 9.337820 8.132032 7.056852 28 C 10.062197 10.964578 10.698339 9.472404 8.421638 29 C 10.818399 11.820467 11.681097 10.510624 9.378357 30 C 10.293849 11.396462 11.419683 10.343310 9.121417 31 C 8.937360 10.064409 10.147811 9.122071 7.867774 32 H 7.957378 8.391033 8.115290 7.366412 6.878095 33 H 9.046941 10.005322 10.067712 9.182997 8.135530 34 H 5.091743 5.978405 5.818371 4.709299 3.526899 35 H 6.793374 8.061464 8.385714 7.534687 6.162440 36 H 2.942635 4.261977 5.272393 5.281500 4.281302 37 H 1.084398 2.133399 3.385689 3.873406 3.401984 38 H 2.146844 1.083862 2.157586 3.408492 3.872999 39 H 3.873218 3.408600 2.157024 1.083982 2.147637 40 H 3.395693 3.872715 3.390747 2.142439 1.083569 41 H 8.239160 9.026509 8.651119 7.392589 6.419248 42 H 11.896400 12.887322 12.719947 11.529826 10.419487 43 H 11.021455 12.176240 12.282815 11.252777 9.998144 44 H 6.996864 8.149216 8.469578 7.717668 6.493497 45 H 5.341728 6.429186 6.724749 6.024387 4.851635 46 H 6.461625 7.448779 7.319161 6.159501 4.928016 47 H 6.817014 7.974594 8.117490 7.145016 5.828644 48 H 7.844126 8.946269 8.938112 7.824725 6.542641 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825213 2.428905 1.384948 0.000000 30 C 2.443018 2.785966 2.380730 1.390394 0.000000 31 C 1.394882 2.378960 2.720497 2.394066 1.384309 32 H 5.559807 5.492799 6.270260 7.037665 7.091119 33 H 3.049832 3.543601 3.918389 3.899870 3.445984 34 H 3.196777 3.609149 4.993490 5.876990 5.634941 35 H 2.758473 4.040175 4.998718 5.055777 4.099541 36 H 7.296806 8.316132 9.604967 10.031237 9.209475 37 H 8.304611 9.118383 10.487206 11.129032 10.480153 38 H 10.013838 10.597410 11.981593 12.807354 12.337629 39 H 8.131967 8.174662 9.461979 10.592999 10.567309 40 H 5.898298 6.137643 7.480694 8.486308 8.320384 41 H 2.146035 1.081634 2.145994 3.402901 3.867493 42 H 3.908193 3.404880 2.147696 1.083162 2.162225 43 H 3.410123 3.868860 3.377265 2.162204 1.083386 44 H 2.752648 3.992887 4.928445 4.987708 4.059029 45 H 3.461359 4.469138 5.690059 6.121648 5.430984 46 H 3.332398 3.678432 4.770664 5.476100 5.248256 47 H 4.010182 4.743020 5.666743 5.989936 5.425481 48 H 2.668761 3.205914 3.956691 4.270910 3.875555 31 32 33 34 35 31 C 0.000000 32 H 6.399876 0.000000 33 H 2.983879 4.162720 0.000000 34 H 4.434781 5.025343 4.939862 0.000000 35 H 2.823896 7.125627 4.717950 3.490893 0.000000 36 H 7.846000 8.835561 8.537906 5.235509 5.212387 37 H 9.101499 8.415120 9.218559 5.622219 6.806272 38 H 10.990937 9.137506 10.837040 6.999122 8.928230 39 H 9.422543 7.414302 9.463209 4.995942 8.072182 40 H 7.124756 6.525137 7.563346 2.752372 5.623856 41 H 3.367019 5.154750 4.126613 3.169562 4.522655 42 H 3.386795 7.796100 4.661874 6.930406 6.063060 43 H 2.135601 7.883675 3.961797 6.556511 4.572239 44 H 2.821660 5.161015 2.696187 3.633695 2.562614 45 H 4.113856 4.605387 3.796703 2.539885 3.070292 46 H 4.258921 7.389856 6.180194 2.647860 3.061398 47 H 4.432651 8.586489 6.758210 3.889022 2.512474 48 H 3.076712 7.833369 5.640778 3.742883 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726897 2.457374 0.000000 39 H 6.291859 4.957347 4.303483 0.000000 40 H 4.747485 4.298108 4.956559 2.472106 0.000000 41 H 8.219259 8.790051 10.064955 7.332731 5.455337 42 H 11.095162 12.212102 13.878716 11.571434 9.507734 43 H 9.719505 11.124063 13.085642 11.529169 9.238630 44 H 5.985820 7.000233 8.945405 8.242372 6.075961 45 H 4.836420 5.447399 7.241185 6.598952 4.561353 46 H 5.816654 6.899112 8.475718 6.380756 4.040675 47 H 5.392998 7.007424 8.908413 7.556031 5.157838 48 H 6.714286 8.125836 9.936767 8.085761 5.700218 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950471 2.518487 0.000000 44 H 4.475705 5.984662 4.538825 0.000000 45 H 4.538505 7.176816 6.087542 1.771952 0.000000 46 H 3.518050 6.435967 6.082677 4.762062 4.411344 47 H 4.911895 6.909380 6.005892 4.906842 4.853023 48 H 3.563931 5.172134 4.573728 4.424087 4.756265 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729728 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4755375398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4330813056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000026 0.000010 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3663 3556. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3663 3556. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 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 -0.000002232 0.000002392 -0.000001601 2 9 -0.000000608 0.000001553 0.000002599 3 9 -0.000001616 -0.000000680 -0.000000632 4 8 0.000000368 0.000001130 -0.000001836 5 7 0.000003773 -0.000000596 0.000000415 6 7 0.000001283 -0.000001688 0.000001025 7 7 0.000001338 -0.000000549 -0.000002239 8 7 -0.000001488 0.000001467 0.000003053 9 7 -0.000000279 -0.000002656 -0.000002272 10 6 0.000001455 -0.000002823 -0.000000435 11 6 0.000002619 -0.000000701 -0.000000111 12 6 0.000000588 0.000000879 0.000000662 13 6 -0.000000093 0.000001030 0.000001356 14 6 -0.000000315 0.000002235 0.000000389 15 6 -0.000002415 0.000001158 0.000000781 16 6 -0.000002892 -0.000001496 0.000001636 17 6 0.000001847 0.000002183 -0.000000339 18 6 0.000003651 -0.000001534 -0.000001716 19 6 -0.000000154 -0.000003084 -0.000000200 20 6 -0.000000390 -0.000000429 -0.000000581 21 6 -0.000000376 -0.000000137 0.000000376 22 6 0.000001340 -0.000001946 0.000000881 23 6 0.000000627 -0.000001517 -0.000001063 24 6 -0.000000362 -0.000001628 -0.000001646 25 6 -0.000000881 -0.000001136 -0.000001229 26 6 -0.000000678 -0.000001444 0.000001347 27 6 -0.000000428 0.000000250 -0.000002132 28 6 -0.000001515 -0.000000089 -0.000000156 29 6 -0.000000184 -0.000000046 0.000000519 30 6 -0.000000097 0.000001887 -0.000001144 31 6 -0.000000101 0.000001447 0.000001667 32 1 0.000001840 -0.000002367 -0.000000830 33 1 0.000001331 0.000000611 0.000000549 34 1 -0.000001142 -0.000000628 0.000000041 35 1 -0.000000573 0.000002779 0.000000415 36 1 0.000000201 0.000002365 0.000001659 37 1 0.000001290 0.000000140 -0.000000149 38 1 0.000001176 -0.000001411 -0.000000644 39 1 -0.000001211 -0.000002055 -0.000001614 40 1 -0.000001206 -0.000000791 -0.000000595 41 1 -0.000000444 -0.000000369 -0.000000311 42 1 -0.000000820 0.000001107 0.000000844 43 1 -0.000000107 0.000001894 0.000001200 44 1 0.000001533 0.000001083 0.000001487 45 1 0.000001425 0.000000215 -0.000000976 46 1 -0.000001577 0.000000158 -0.000000010 47 1 -0.000001563 0.000002139 0.000000661 48 1 -0.000001938 0.000001702 0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003773 RMS 0.000001424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002521 RMS 0.000000670 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 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 DE= 7.73D-12 DEPred=-1.37D-10 R=-5.63D-02 Trust test=-5.63D-02 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00190 0.00214 0.00390 0.00515 0.00655 Eigenvalues --- 0.00777 0.00840 0.00903 0.01322 0.01490 Eigenvalues --- 0.01595 0.01651 0.01837 0.01899 0.01939 Eigenvalues --- 0.01961 0.02022 0.02089 0.02153 0.02194 Eigenvalues --- 0.02213 0.02269 0.02315 0.02334 0.02392 Eigenvalues --- 0.02459 0.02610 0.02717 0.02765 0.02932 Eigenvalues --- 0.03035 0.03334 0.03640 0.04441 0.04643 Eigenvalues --- 0.04838 0.05037 0.05159 0.05471 0.05553 Eigenvalues --- 0.05584 0.05800 0.06472 0.06744 0.07199 Eigenvalues --- 0.08011 0.08298 0.08410 0.08629 0.11037 Eigenvalues --- 0.11365 0.12750 0.13326 0.13473 0.14122 Eigenvalues --- 0.14320 0.14525 0.14752 0.14800 0.15318 Eigenvalues --- 0.15445 0.15655 0.15777 0.15943 0.16492 Eigenvalues --- 0.17264 0.17924 0.18801 0.18998 0.19409 Eigenvalues --- 0.20695 0.20912 0.21245 0.21779 0.21836 Eigenvalues --- 0.22620 0.22698 0.23085 0.23214 0.23632 Eigenvalues --- 0.24121 0.24372 0.25144 0.26170 0.27108 Eigenvalues --- 0.27359 0.28695 0.29035 0.29453 0.29983 Eigenvalues --- 0.30589 0.32253 0.32799 0.33286 0.33902 Eigenvalues --- 0.34144 0.34262 0.34477 0.34629 0.35082 Eigenvalues --- 0.35199 0.35391 0.35491 0.35538 0.35735 Eigenvalues --- 0.35795 0.35876 0.36215 0.36289 0.36403 Eigenvalues --- 0.36829 0.37102 0.37672 0.38255 0.39261 Eigenvalues --- 0.40652 0.41861 0.42791 0.43235 0.43645 Eigenvalues --- 0.44851 0.44957 0.45755 0.46438 0.47162 Eigenvalues --- 0.48100 0.48609 0.49195 0.49475 0.50114 Eigenvalues --- 0.50362 0.50802 0.51564 0.53642 0.58385 Eigenvalues --- 0.59532 0.63351 1.27679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 249 248 247 246 245 RFO step: Lambda=-2.38808415D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.07440 0.14352 0.01735 0.62908 0.13565 Iteration 1 RMS(Cart)= 0.00002620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00001 0.00000 0.00001 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61596 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 -0.00001 0.00000 -0.00001 1.56333 A2 1.86062 0.00000 -0.00001 0.00000 -0.00001 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93133 0.00000 0.00001 0.00000 0.00001 1.93134 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 -0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00001 0.00000 0.00001 1.91500 A25 1.90809 0.00000 0.00001 0.00000 0.00001 1.90809 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92662 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00001 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 -0.00001 0.00000 0.00000 2.15192 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10973 0.00000 -0.00001 0.00000 -0.00001 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 -0.00001 0.00000 -0.00001 1.99295 A46 2.08175 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 -0.00001 0.00000 -0.00001 2.09185 A58 2.09284 0.00000 0.00001 0.00000 0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00025 0.00000 0.00001 0.00000 0.00000 0.00026 D2 3.12758 0.00000 0.00004 0.00000 0.00003 3.12761 D3 0.00808 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11307 0.00000 -0.00002 0.00000 -0.00002 -3.11310 D5 1.26446 0.00000 0.00002 -0.00001 0.00001 1.26448 D6 -0.84896 0.00000 0.00001 -0.00001 0.00001 -0.84896 D7 -2.95001 0.00000 0.00002 0.00000 0.00002 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14016 0.00000 0.00002 0.00000 0.00002 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06779 0.00000 0.00001 0.00000 0.00001 0.06781 D14 -1.58259 0.00000 -0.00001 0.00000 -0.00001 -1.58259 D15 2.55899 0.00000 -0.00002 0.00000 -0.00002 2.55897 D16 0.51529 0.00000 -0.00002 0.00000 -0.00002 0.51527 D17 1.48601 0.00000 0.00000 0.00000 0.00000 1.48601 D18 -0.65560 0.00000 -0.00001 0.00000 -0.00001 -0.65561 D19 -2.69930 0.00000 -0.00001 0.00000 -0.00001 -2.69931 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 -0.00001 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13535 0.00000 0.00001 0.00000 0.00001 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13784 0.00000 -0.00002 0.00000 -0.00002 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00001 -0.00853 D27 -3.13581 0.00000 -0.00003 0.00000 -0.00002 -3.13583 D28 0.01517 0.00000 -0.00002 0.00000 -0.00002 0.01515 D29 -3.13629 0.00000 -0.00001 0.00000 0.00000 -3.13630 D30 0.95273 0.00000 -0.00001 0.00000 -0.00001 0.95272 D31 3.07486 0.00000 -0.00001 0.00000 -0.00001 3.07485 D32 -1.09201 0.00000 -0.00001 0.00000 -0.00001 -1.09203 D33 3.07681 0.00000 -0.00001 0.00000 -0.00001 3.07681 D34 -1.08425 0.00000 0.00000 0.00000 0.00000 -1.08425 D35 1.03207 0.00000 0.00000 0.00000 0.00000 1.03206 D36 -1.11122 0.00000 0.00000 0.00000 -0.00001 -1.11123 D37 1.01090 0.00000 0.00000 0.00000 0.00000 1.01090 D38 3.12722 0.00000 0.00000 0.00000 0.00000 3.12721 D39 -1.04234 0.00000 0.00001 0.00000 0.00001 -1.04233 D40 1.08946 0.00000 0.00001 0.00000 0.00000 1.08946 D41 -3.13061 0.00000 0.00001 0.00000 0.00001 -3.13060 D42 3.12829 0.00000 0.00001 0.00000 0.00001 3.12829 D43 -1.02310 0.00000 0.00001 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00001 0.00000 0.00001 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06455 0.00000 0.00001 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00001 0.00000 0.00001 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13105 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04243 0.00000 0.00001 0.00000 0.00001 1.04244 D54 1.00705 0.00000 0.00000 0.00000 0.00000 1.00706 D55 3.10352 0.00000 0.00000 0.00000 0.00000 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00000 0.00000 0.00000 0.96493 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08503 0.00000 -0.00001 0.00000 0.00000 3.08502 D61 -1.10169 0.00000 -0.00001 0.00000 0.00000 -1.10170 D62 0.98881 0.00000 -0.00001 0.00000 -0.00001 0.98881 D63 2.36969 0.00000 -0.00002 0.00001 -0.00001 2.36968 D64 -0.78752 0.00000 0.00001 0.00001 0.00002 -0.78750 D65 -1.76455 0.00000 -0.00002 0.00002 -0.00001 -1.76456 D66 1.36142 0.00000 0.00001 0.00001 0.00002 1.36144 D67 0.30966 0.00000 -0.00002 0.00001 -0.00001 0.30965 D68 -2.84756 0.00000 0.00001 0.00001 0.00002 -2.84753 D69 -0.01468 0.00000 0.00002 0.00000 0.00002 -0.01466 D70 3.13763 0.00000 0.00001 0.00000 0.00001 3.13764 D71 3.10442 0.00000 0.00003 0.00000 0.00003 3.10445 D72 -0.02646 0.00000 0.00002 0.00000 0.00001 -0.02644 D73 2.83196 0.00000 0.00000 0.00000 0.00000 2.83196 D74 -0.30742 0.00000 0.00000 0.00000 0.00000 -0.30741 D75 -0.32084 0.00000 0.00001 0.00001 0.00002 -0.32082 D76 2.82297 0.00000 0.00001 0.00001 0.00002 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 -0.00001 0.00000 -0.00001 -3.13624 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00754 0.00000 -0.00001 0.00000 -0.00001 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11604 0.00000 0.00001 0.00000 0.00001 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 -0.00001 0.00000 -0.00001 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02722 0.00000 -0.00001 0.00000 -0.00001 0.02721 D103 0.00177 0.00000 -0.00001 0.00000 -0.00001 0.00176 D104 3.13864 0.00000 -0.00002 0.00000 -0.00001 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 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 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00001 0.00000 0.00001 -0.00044 D111 0.00232 0.00000 0.00001 0.00000 0.00001 0.00233 D112 -3.13728 0.00000 0.00002 0.00000 0.00002 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00064 0.00000 -0.00001 0.00000 -0.00001 0.00063 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14024 0.00000 -0.00001 0.00000 -0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14037 0.00000 0.00001 0.00000 0.00001 -3.14036 D120 0.00011 0.00000 0.00001 0.00000 0.00001 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.341136D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927801 6.677294 2 9 0 -2.006903 10.812477 2.835691 3 9 0 2.412106 9.469370 -0.000044 4 8 0 1.072968 8.393418 4.471283 5 7 0 1.117317 11.169732 5.084445 6 7 0 2.151906 10.906541 5.914644 7 7 0 2.699660 12.550937 4.462333 8 7 0 -0.511430 7.358196 6.486223 9 7 0 3.789731 4.281634 11.978447 10 6 0 3.071614 11.759348 5.503059 11 6 0 1.464050 12.145404 4.227332 12 6 0 -0.104828 10.396178 5.145367 13 6 0 -0.064468 9.169063 4.193480 14 6 0 -1.365223 8.319547 4.372197 15 6 0 -1.373864 7.104366 3.433544 16 6 0 -1.499423 7.859383 5.800386 17 6 0 -2.209292 7.235701 8.040556 18 6 0 -0.890989 7.007094 7.765322 19 6 0 2.997781 4.744023 11.268315 20 6 0 0.109631 6.428903 8.681360 21 6 0 -0.108428 6.398366 10.064189 22 6 0 0.832785 5.843471 10.916304 23 6 0 2.017444 5.315998 10.389532 24 6 0 2.251194 5.348757 9.010440 25 6 0 1.300517 5.902480 8.167272 26 6 0 0.062513 9.652424 2.751406 27 6 0 1.188025 9.325443 1.997190 28 6 0 1.313331 9.799661 0.701624 29 6 0 0.353057 10.600293 0.105853 30 6 0 -0.775471 10.932657 0.846904 31 6 0 -0.899168 10.457832 2.141336 32 1 0 4.042731 11.816651 5.974077 33 1 0 0.794508 12.524856 3.468939 34 1 0 0.904562 7.946430 5.320430 35 1 0 -2.219791 8.957187 4.135901 36 1 0 -2.757811 7.022088 8.945774 37 1 0 -1.011581 6.825511 10.485829 38 1 0 0.658209 5.825303 11.985859 39 1 0 3.169885 4.940229 8.605314 40 1 0 1.475319 5.924153 7.098116 41 1 0 1.961299 8.705372 2.430194 42 1 0 0.485577 10.953823 -0.909377 43 1 0 -1.558764 11.555969 0.432585 44 1 0 -0.946153 11.045219 4.900791 45 1 0 -0.210202 10.061473 6.177672 46 1 0 -0.494731 6.482384 3.614650 47 1 0 -2.270509 6.503065 3.599944 48 1 0 -1.365134 7.426797 2.389977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904233 0.000000 3 F 8.727976 5.419683 0.000000 4 O 4.649163 4.244127 4.789961 0.000000 5 N 5.471867 3.865913 5.515409 2.843564 0.000000 6 N 5.993642 5.175374 6.092347 3.092439 1.352358 7 N 7.660606 5.274462 5.430612 4.464434 2.190561 8 N 2.553182 5.243557 7.421306 2.764415 4.375570 9 N 9.348854 12.642898 13.126107 8.980260 10.105195 10 C 7.268984 5.814014 5.996923 4.048287 2.083785 11 C 6.607197 3.969997 5.092217 3.780193 1.344173 12 C 4.096432 3.020894 5.802515 2.419222 1.447666 13 C 4.035578 2.884000 4.879472 1.404478 2.488597 14 C 2.848917 2.997883 5.891248 2.441322 3.846279 15 C 3.717701 3.808970 5.631726 2.953904 5.045658 16 C 1.733256 4.215177 7.178935 2.944300 4.279990 17 C 1.718008 6.318616 9.539279 4.985303 5.939825 18 C 2.539608 6.326726 8.790572 4.077955 5.343029 19 C 8.191605 11.531788 12.233063 7.951266 9.114062 20 C 3.986074 7.607054 9.482225 4.744690 6.035618 21 C 4.704308 8.679849 10.820025 6.054464 7.004730 22 C 6.078621 9.902079 11.610687 6.935288 7.903202 23 C 6.760618 10.171881 11.195961 6.737078 7.951125 24 C 6.292515 9.279610 9.909297 5.591255 7.112164 25 C 4.975494 7.966985 8.981279 4.462834 6.105844 26 C 5.265224 2.373880 3.622785 2.358833 2.976224 27 C 6.429391 3.622419 2.346920 2.646326 3.596880 28 C 7.599755 4.074800 1.344893 4.030586 4.596155 29 C 7.843571 3.614754 2.351570 4.944244 5.068997 30 C 6.923849 2.342252 3.608209 4.795893 4.647107 31 C 5.599978 1.354613 4.065354 3.685075 3.637981 32 H 8.069574 6.888825 6.622597 4.774558 3.125379 33 H 6.765431 3.343822 4.897597 4.260400 2.133173 34 H 4.126958 4.781713 5.735806 0.974274 3.238925 35 H 2.848866 2.275515 6.230798 3.357466 4.114777 36 H 2.453893 7.229386 10.618139 6.047849 6.865088 37 H 4.432344 8.683961 11.343066 6.555794 7.251166 38 H 6.777322 10.756408 12.649793 7.952113 8.740894 39 H 7.114983 9.724761 9.753949 5.780293 7.444210 40 H 4.914960 7.361375 7.989368 3.627589 5.630198 41 H 6.571662 4.511202 2.587079 2.247774 3.718928 42 H 8.877743 4.500886 2.596537 5.987671 6.030889 43 H 7.363205 2.555098 4.506536 5.765312 5.380556 44 H 4.130800 2.333238 6.146494 3.360562 2.075366 45 H 3.541989 3.867943 6.737303 2.709371 2.045896 46 H 4.208320 4.652219 5.517046 2.616018 5.170128 47 H 3.467251 4.384587 6.609521 3.938465 5.954737 48 H 4.613217 3.474673 4.914453 3.348214 5.237584 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473345 6.432091 0.000000 9 N 9.129160 11.227716 7.624286 0.000000 10 C 1.320055 1.359439 5.759771 9.917789 0.000000 11 C 2.203395 1.321520 5.649998 11.283947 2.088249 12 C 2.438258 3.602038 3.345528 9.962240 3.475048 13 C 3.300537 4.376044 2.955620 9.967323 4.273124 14 C 4.630537 5.868225 2.474321 10.036600 5.726832 15 C 5.748343 6.878746 3.182307 10.375254 6.761215 16 C 4.757144 6.436875 1.302955 8.885036 6.016020 17 C 6.083964 8.071755 2.305144 7.760269 7.402043 18 C 5.281090 7.384897 1.379649 6.862047 6.588169 19 C 8.206944 10.361379 6.482042 1.159860 9.080661 20 C 5.645781 7.873229 2.463316 5.387456 6.876669 21 C 6.530810 8.781816 3.726329 4.831209 7.723775 22 C 7.238188 9.493633 4.871029 3.508705 8.325453 23 C 7.162184 9.377711 5.079527 2.595296 8.155100 24 C 6.362608 8.529818 4.247541 3.509261 7.353264 25 C 5.553361 7.738614 2.868481 4.832016 6.673658 26 C 3.993049 4.275886 4.420606 11.308219 4.589707 27 C 4.333057 4.331950 5.187449 11.481915 4.665075 28 C 5.394809 4.861519 6.538509 12.796402 5.475921 29 C 6.088652 5.318879 7.208860 13.881450 6.153356 30 C 5.852538 5.269411 6.681947 13.747306 6.096168 31 C 4.873217 4.766517 5.351273 12.525971 5.363044 32 H 2.099299 2.151369 6.393786 9.638098 1.080838 33 H 3.231555 2.148748 6.124039 12.220221 3.147835 34 H 3.266683 5.015994 1.926169 8.129214 4.389512 35 H 5.106431 6.101033 3.316517 10.930721 6.141677 36 H 6.955720 8.969582 3.347922 7.718646 8.262936 37 H 6.896244 9.101445 4.065802 5.634875 8.114383 38 H 8.056660 10.295879 5.827848 3.491331 9.113951 39 H 6.623660 8.678035 4.887657 3.492275 7.492264 40 H 5.165516 7.236064 2.525482 5.645530 6.256345 41 H 4.125877 4.411705 4.937676 10.680906 4.472367 42 H 7.024682 6.025629 8.283566 14.883936 6.961020 43 H 6.651601 5.946680 7.440749 14.657055 6.869605 44 H 3.262682 3.968801 4.036920 10.875104 4.124943 45 H 2.522474 4.196083 2.737453 9.113451 3.756088 46 H 5.645159 6.910140 3.002209 9.651581 6.643135 47 H 6.656289 7.875472 3.486576 10.576416 7.732311 48 H 6.074657 6.861051 4.184824 11.331524 6.938805 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346061 1.553554 0.000000 14 C 4.760563 2.549271 1.563836 0.000000 15 C 5.839172 3.921329 2.560273 1.535517 0.000000 16 C 5.443036 2.968041 2.521211 1.506481 2.487521 17 C 7.220755 4.774882 4.810213 3.917145 4.683989 18 C 6.668270 4.355239 4.256208 3.668887 4.359694 19 C 10.329967 8.891767 8.888849 8.909356 9.277184 20 C 7.372327 5.318694 5.261164 4.931390 5.495142 21 C 8.340866 6.338559 6.491835 6.137528 6.787137 22 C 9.211689 7.410127 7.553872 7.333998 7.902586 23 C 9.215191 7.603521 7.587590 7.528085 7.942607 24 C 8.348182 6.779830 6.569637 6.589186 6.879316 25 C 7.384035 5.594660 5.322102 5.229816 5.568216 26 C 3.218325 2.512413 1.526217 2.538101 3.003513 27 C 3.605816 3.567767 2.533156 3.629265 3.682332 28 C 4.237434 4.702537 3.806447 4.778964 4.684978 29 C 4.539632 5.064387 4.351027 5.133808 5.126138 30 C 4.232434 4.383418 3.849073 4.427623 4.658819 31 C 3.575483 3.107889 2.562995 3.125093 3.625034 32 H 3.131900 4.461698 5.200897 6.636394 7.615737 33 H 1.080477 2.854906 3.538947 4.812996 5.838219 34 H 4.374846 2.655330 1.924543 2.488029 3.075815 35 H 4.872758 2.750052 2.166478 1.092111 2.154494 36 H 8.144702 5.732878 5.869233 4.953817 5.683903 37 H 8.578974 6.487865 6.781070 6.303467 7.067088 38 H 10.039313 8.262413 8.510239 8.263376 8.882986 39 H 8.601811 7.243090 6.914358 7.064437 7.216395 40 H 6.851678 5.129239 4.619230 4.608386 4.789554 41 H 3.912900 3.807869 2.725420 3.871174 3.833177 42 H 5.363120 6.108967 5.433882 6.185459 6.093998 43 H 4.887222 5.066493 4.698358 5.102198 5.371844 44 H 2.733684 1.090367 2.190347 2.807903 4.226829 45 H 3.309035 1.090314 2.180516 2.761905 4.198670 46 H 6.023454 4.220533 2.781800 2.169517 1.092033 47 H 6.795332 4.715382 3.510904 2.171526 1.092348 48 H 5.800466 4.242377 2.824862 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613660 5.702191 0.000000 20 C 3.596573 2.537510 1.474676 4.227596 0.000000 21 C 4.716933 3.034774 2.503546 3.719584 1.400250 22 C 5.972915 4.411629 3.775461 2.453549 2.420880 23 C 6.316440 5.202716 4.266763 1.435436 2.792161 24 C 5.538485 4.939349 3.764800 2.453792 2.421013 25 C 4.155873 3.756634 2.486853 3.720107 1.399863 26 C 3.866641 6.243136 5.748590 10.258944 6.749641 27 C 4.882213 7.240929 6.555028 10.498494 7.364170 28 C 6.137885 8.534792 7.909064 11.834348 8.745689 29 C 6.585740 8.991419 8.551386 12.879868 9.539343 30 C 5.874190 8.214132 7.955370 12.694189 9.079973 31 C 4.527790 6.848309 6.598248 11.451444 7.747377 32 H 6.812166 8.021423 7.119129 8.896231 7.199061 33 H 5.697754 7.609051 7.193435 11.235036 8.049784 34 H 2.452973 4.195272 3.175509 7.072080 3.772354 35 H 2.120050 4.267312 4.329119 9.790053 5.699089 36 H 3.489709 1.079779 2.208781 6.611400 2.940069 37 H 4.822888 2.753567 2.729225 4.584742 2.161139 38 H 6.859515 5.077126 4.648611 2.675375 3.403673 39 H 6.179928 5.875686 4.633381 2.675760 3.403981 40 H 3.778664 4.023022 2.686510 4.593600 2.150939 41 H 4.904129 7.143523 6.283573 9.740583 6.905653 42 H 7.650929 10.059227 9.629227 13.898524 10.611243 43 H 6.517787 8.773204 8.654896 13.585939 9.854574 44 H 3.356327 5.095692 4.951266 9.788005 6.059518 45 H 2.579464 3.930863 3.509037 8.030011 4.423382 46 H 2.771818 4.805814 4.202430 8.590584 5.102907 47 H 2.697428 4.501059 4.416728 9.468528 5.611715 48 H 3.440357 5.716481 5.412513 10.249741 6.538518 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005930 9.042511 8.998184 7.904896 6.702711 27 C 8.679000 9.581279 9.337826 8.132038 7.056857 28 C 10.062198 10.964582 10.698344 9.472411 8.421644 29 C 10.818393 11.820463 11.681096 10.510625 9.378358 30 C 10.293838 11.396452 11.419676 10.343306 9.121414 31 C 8.937345 10.064395 10.147799 9.122062 7.867766 32 H 7.957321 8.390962 8.115203 7.366326 6.878027 33 H 9.046906 10.005280 10.067662 9.182950 8.135492 34 H 5.091749 5.978411 5.818374 4.709299 3.526900 35 H 6.793381 8.061471 8.385721 7.534693 6.162447 36 H 2.942637 4.261984 5.272404 5.281510 4.281309 37 H 1.084397 2.133400 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390748 2.142440 1.083569 41 H 8.239170 9.026521 8.651131 7.392600 6.419260 42 H 11.896394 12.887319 12.719947 11.529829 10.419489 43 H 11.021440 12.176227 12.282805 11.252771 9.998140 44 H 6.996836 8.149184 8.469543 7.717638 6.493473 45 H 5.341698 6.429152 6.724709 6.024346 4.851598 46 H 6.461644 7.448802 7.319187 6.159527 4.928039 47 H 6.817039 7.974623 8.117522 7.145047 5.828672 48 H 7.844139 8.946285 8.938131 7.824744 6.542658 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559823 5.492823 6.270298 7.037704 7.091151 33 H 3.049841 3.543606 3.918404 3.899892 3.446011 34 H 3.196771 3.609148 4.993488 5.876985 5.634936 35 H 2.758458 4.040162 4.998697 5.055753 4.099518 36 H 7.296786 8.316121 9.604952 10.031214 9.209447 37 H 8.304601 9.118383 10.487204 11.129021 10.480137 38 H 10.013832 10.597415 11.981597 12.807349 12.337619 39 H 8.131960 8.174666 9.461986 10.593001 10.567306 40 H 5.898297 6.137650 7.480702 8.486312 8.320385 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162204 1.083386 44 H 2.752661 3.992899 4.928457 4.987718 4.059040 45 H 3.461357 4.469139 5.690061 6.121647 5.430983 46 H 3.332396 3.678427 4.770653 5.476091 5.248253 47 H 4.010171 4.743005 5.666720 5.989913 5.425464 48 H 2.668749 3.205894 3.956664 4.270888 3.875543 31 32 33 34 35 31 C 0.000000 32 H 6.399896 0.000000 33 H 2.983899 4.162719 0.000000 34 H 4.434774 5.025333 4.939850 0.000000 35 H 2.823875 7.125631 4.717955 3.490891 0.000000 36 H 7.845971 8.835507 8.537865 5.235504 5.212384 37 H 9.101480 8.415072 9.218526 5.622224 6.806276 38 H 10.990923 9.137437 10.836998 6.999130 8.928238 39 H 9.422534 7.414206 9.463157 4.995938 8.072187 40 H 7.124752 6.525074 7.563313 2.752368 5.623864 41 H 3.367021 5.154757 4.126602 3.169566 4.522650 42 H 3.386795 7.796138 4.661891 6.930401 6.063036 43 H 2.135603 7.883707 3.961827 6.556506 4.572218 44 H 2.821670 5.161009 2.696187 3.633695 2.562633 45 H 4.113852 4.605382 3.796700 2.539876 3.070297 46 H 4.258921 7.389848 6.180196 2.647854 3.061402 47 H 4.432639 8.586484 6.758214 3.889016 2.512476 48 H 3.076705 7.833364 5.640781 3.742872 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.726903 2.457378 0.000000 39 H 6.291870 4.957346 4.303482 0.000000 40 H 4.747492 4.298106 4.956559 2.472106 0.000000 41 H 8.219259 8.790059 10.064968 7.332740 5.455350 42 H 11.095139 12.212091 13.878712 11.571438 9.507739 43 H 9.719474 11.124043 13.085628 11.529164 9.238631 44 H 5.985781 7.000204 8.945373 8.242340 6.075942 45 H 4.836379 5.447373 7.241155 6.598907 4.561317 46 H 5.816673 6.899128 8.475740 6.380782 4.040699 47 H 5.393027 7.007444 8.908441 7.556061 5.157864 48 H 6.714299 8.125845 9.936783 8.085779 5.700235 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475713 5.984669 4.538835 0.000000 45 H 4.538503 7.176814 6.087541 1.771950 0.000000 46 H 3.518052 6.435961 6.082677 4.762080 4.411339 47 H 4.911891 6.909359 6.005879 4.906861 4.853021 48 H 3.563920 5.172116 4.573722 4.424105 4.756261 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319095 0.0729731 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4761668061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4337105776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000019 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3657. 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 7.11D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3634 726. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000002017 0.000001163 2 9 0.000000385 0.000001806 0.000001285 3 9 -0.000001563 -0.000000572 -0.000000696 4 8 -0.000000381 -0.000000312 -0.000000381 5 7 0.000001660 -0.000000355 0.000000051 6 7 0.000001714 -0.000001243 -0.000000279 7 7 0.000002049 -0.000001372 -0.000000399 8 7 -0.000000367 0.000000373 0.000000302 9 7 -0.000000120 -0.000003139 -0.000002051 10 6 0.000002042 -0.000001789 -0.000000635 11 6 0.000001739 -0.000000548 -0.000000013 12 6 0.000001000 0.000000377 0.000000431 13 6 -0.000000146 0.000000444 0.000000272 14 6 -0.000000534 0.000001252 0.000000613 15 6 -0.000001756 0.000001410 0.000000527 16 6 -0.000000336 0.000001005 0.000000711 17 6 0.000000278 0.000001202 0.000000755 18 6 0.000000003 0.000000475 0.000000189 19 6 -0.000000036 -0.000002480 -0.000001440 20 6 -0.000000061 -0.000000322 -0.000000210 21 6 0.000000449 -0.000000314 -0.000000082 22 6 0.000000526 -0.000001118 -0.000000547 23 6 -0.000000076 -0.000001783 -0.000001137 24 6 -0.000000628 -0.000001701 -0.000001227 25 6 -0.000000541 -0.000001015 -0.000000790 26 6 -0.000000396 0.000000499 0.000000255 27 6 -0.000000855 -0.000000077 -0.000000252 28 6 -0.000001095 0.000000118 -0.000000174 29 6 -0.000000834 0.000000717 0.000000262 30 6 -0.000000296 0.000001306 0.000000822 31 6 -0.000000081 0.000001325 0.000000745 32 1 0.000002285 -0.000002397 -0.000000982 33 1 0.000001759 0.000000012 0.000000398 34 1 -0.000000446 -0.000000335 -0.000000341 35 1 -0.000000280 0.000001872 0.000001040 36 1 0.000000452 0.000001461 0.000001020 37 1 0.000000938 0.000000140 0.000000254 38 1 0.000000914 -0.000001133 -0.000000505 39 1 -0.000001027 -0.000002237 -0.000001625 40 1 -0.000001017 -0.000000938 -0.000000815 41 1 -0.000001057 -0.000000597 -0.000000604 42 1 -0.000000993 0.000000805 0.000000310 43 1 -0.000000084 0.000001889 0.000001186 44 1 0.000001399 0.000000872 0.000000863 45 1 0.000001269 0.000000239 0.000000425 46 1 -0.000001975 0.000000758 0.000000040 47 1 -0.000001991 0.000001907 0.000000742 48 1 -0.000001911 0.000001499 0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003139 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000155 RMS 0.000000042 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 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 DE= -1.67D-10 DEPred=-3.34D-10 R= 5.01D-01 Trust test= 5.01D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00142 0.00316 0.00441 0.00506 Eigenvalues --- 0.00628 0.00741 0.00883 0.01013 0.01309 Eigenvalues --- 0.01481 0.01502 0.01597 0.01785 0.01845 Eigenvalues --- 0.01906 0.01936 0.01958 0.02112 0.02148 Eigenvalues --- 0.02168 0.02209 0.02237 0.02288 0.02340 Eigenvalues --- 0.02447 0.02497 0.02605 0.02702 0.02800 Eigenvalues --- 0.02935 0.03297 0.03376 0.03840 0.04376 Eigenvalues --- 0.04690 0.04874 0.05051 0.05217 0.05271 Eigenvalues --- 0.05546 0.05627 0.05761 0.05964 0.06440 Eigenvalues --- 0.07772 0.08079 0.08403 0.08651 0.10955 Eigenvalues --- 0.11389 0.12510 0.12634 0.13256 0.13508 Eigenvalues --- 0.14053 0.14261 0.14484 0.14794 0.14858 Eigenvalues --- 0.15289 0.15454 0.15626 0.15862 0.16168 Eigenvalues --- 0.16358 0.16784 0.17932 0.18313 0.19375 Eigenvalues --- 0.19901 0.20752 0.21268 0.21625 0.21876 Eigenvalues --- 0.22105 0.22216 0.22461 0.23004 0.23268 Eigenvalues --- 0.23584 0.24312 0.25016 0.25448 0.25747 Eigenvalues --- 0.27282 0.27796 0.28528 0.29174 0.29909 Eigenvalues --- 0.30115 0.31319 0.32660 0.33503 0.33720 Eigenvalues --- 0.33821 0.34237 0.34377 0.34560 0.34823 Eigenvalues --- 0.35131 0.35231 0.35425 0.35477 0.35691 Eigenvalues --- 0.35737 0.35896 0.36291 0.36340 0.36356 Eigenvalues --- 0.36439 0.36526 0.37295 0.38331 0.38760 Eigenvalues --- 0.40501 0.40953 0.42628 0.42775 0.43587 Eigenvalues --- 0.43632 0.45129 0.45588 0.46064 0.46754 Eigenvalues --- 0.47777 0.48236 0.49341 0.49539 0.50096 Eigenvalues --- 0.50723 0.51485 0.51718 0.53143 0.57746 Eigenvalues --- 0.58394 0.62833 1.22505 Eigenvalue 1 is 1.39D-06 Eigenvector: D65 D63 D67 D74 D73 1 -0.28351 -0.28198 -0.27205 0.22159 0.20868 D76 D66 D5 D64 D75 1 0.20630 -0.19931 0.19876 -0.19778 0.19340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 250 249 248 247 246 RFO step: Lambda=-1.11286013D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.26128 0.02564 0.08724 0.01531 0.61052 Iteration 1 RMS(Cart)= 0.00006482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61938 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 -0.00001 -0.00001 1.86061 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 -0.00001 -0.00001 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86965 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90809 0.00000 0.00000 0.00000 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 -0.00001 -0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89867 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00001 0.00001 2.14640 A41 2.15192 0.00000 0.00000 -0.00001 -0.00001 2.15191 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09184 A58 2.09285 0.00000 0.00000 0.00001 0.00000 2.09286 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00026 0.00000 0.00000 -0.00001 -0.00001 0.00025 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00001 0.00001 -3.11308 D5 1.26448 0.00000 0.00001 0.00003 0.00004 1.26452 D6 -0.84896 0.00000 0.00001 0.00003 0.00003 -0.84892 D7 -2.94999 0.00000 0.00001 0.00003 0.00003 -2.94996 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08668 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06780 D14 -1.58259 0.00000 0.00000 0.00002 0.00002 -1.58257 D15 2.55897 0.00000 0.00000 0.00002 0.00002 2.55899 D16 0.51527 0.00000 0.00000 0.00003 0.00003 0.51530 D17 1.48601 0.00000 0.00000 0.00003 0.00003 1.48604 D18 -0.65561 0.00000 0.00000 0.00003 0.00003 -0.65559 D19 -2.69931 0.00000 0.00000 0.00003 0.00003 -2.69928 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00002 0.00002 -0.00851 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 -0.00002 -0.00001 0.01514 D29 -3.13630 0.00000 0.00000 -0.00002 -0.00002 -3.13631 D30 0.95272 0.00000 0.00000 0.00002 0.00002 0.95274 D31 3.07485 0.00000 0.00000 0.00003 0.00003 3.07488 D32 -1.09203 0.00000 0.00000 0.00002 0.00002 -1.09200 D33 3.07681 0.00000 0.00000 0.00002 0.00002 3.07683 D34 -1.08425 0.00000 0.00000 0.00003 0.00003 -1.08422 D35 1.03206 0.00000 0.00000 0.00002 0.00002 1.03208 D36 -1.11123 0.00000 0.00000 0.00002 0.00002 -1.11121 D37 1.01090 0.00000 0.00000 0.00002 0.00002 1.01093 D38 3.12721 0.00000 0.00000 0.00002 0.00002 3.12723 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 -0.00001 -0.00001 3.12829 D43 -1.02310 0.00000 0.00000 -0.00001 -0.00001 -1.02311 D44 1.04003 0.00000 0.00000 -0.00001 0.00000 1.04002 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00001 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 -0.00001 2.04344 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 -0.00001 -0.00001 -2.13105 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 0.00000 -0.00001 -0.00001 1.00704 D55 3.10352 0.00000 0.00000 -0.00001 -0.00001 3.10351 D56 -1.08916 0.00000 0.00000 -0.00001 -0.00001 -1.08917 D57 -1.13153 0.00000 0.00000 -0.00001 -0.00001 -1.13154 D58 0.96493 0.00000 0.00000 -0.00001 -0.00001 0.96492 D59 3.05544 0.00000 0.00000 -0.00001 -0.00001 3.05543 D60 3.08502 0.00000 0.00000 -0.00001 -0.00002 3.08501 D61 -1.10170 0.00000 0.00000 -0.00001 -0.00001 -1.10171 D62 0.98881 0.00000 0.00000 -0.00001 -0.00001 0.98880 D63 2.36968 0.00000 -0.00001 -0.00004 -0.00005 2.36963 D64 -0.78750 0.00000 -0.00001 -0.00003 -0.00004 -0.78754 D65 -1.76456 0.00000 -0.00001 -0.00004 -0.00005 -1.76462 D66 1.36144 0.00000 -0.00001 -0.00003 -0.00004 1.36140 D67 0.30965 0.00000 -0.00001 -0.00004 -0.00005 0.30960 D68 -2.84753 0.00000 -0.00001 -0.00003 -0.00004 -2.84757 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13764 0.00000 0.00000 0.00001 0.00001 3.13765 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10444 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 -0.00001 0.00004 0.00004 2.83200 D74 -0.30741 0.00000 -0.00001 0.00004 0.00004 -0.30738 D75 -0.32082 0.00000 -0.00001 0.00004 0.00003 -0.32079 D76 2.82299 0.00000 -0.00001 0.00004 0.00003 2.82302 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11185 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00116 0.00000 0.00000 -0.00001 -0.00001 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 -0.00001 -0.00001 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 -0.00001 3.13920 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00001 0.00001 0.00603 D92 -3.13155 0.00000 0.00000 0.00001 0.00001 -3.13154 D93 -3.14158 0.00000 0.00000 -0.00001 0.00000 -3.14159 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00001 0.00001 -3.13506 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00001 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02721 0.00000 0.00000 0.00001 0.00001 0.02722 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 -0.00001 -0.00001 -0.02215 D106 3.10872 0.00000 0.00000 -0.00001 -0.00001 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00001 0.00001 3.13918 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00233 0.00000 0.00000 0.00001 0.00001 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 -0.00001 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14023 D117 0.00069 0.00000 0.00000 0.00000 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 -0.00001 -0.00001 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00874 D124 -3.13978 0.00000 0.00000 0.00000 -0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-1.381459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992892 7.927893 6.677342 2 9 0 -2.006907 10.812440 2.835665 3 9 0 2.412146 9.469348 -0.000007 4 8 0 1.072990 8.393451 4.471326 5 7 0 1.117292 11.169792 5.084405 6 7 0 2.151913 10.906632 5.914577 7 7 0 2.699577 12.551042 4.462245 8 7 0 -0.511426 7.358200 6.486245 9 7 0 3.789676 4.281482 11.978420 10 6 0 3.071585 11.759465 5.502965 11 6 0 1.463974 12.145474 4.227281 12 6 0 -0.104834 10.396208 5.145361 13 6 0 -0.064455 9.169075 4.193500 14 6 0 -1.365207 8.319551 4.372218 15 6 0 -1.373829 7.104355 3.433582 16 6 0 -1.499414 7.859407 5.800413 17 6 0 -2.209272 7.235780 8.040598 18 6 0 -0.890983 7.007120 7.765348 19 6 0 2.997746 4.743898 11.268285 20 6 0 0.109625 6.428890 8.681372 21 6 0 -0.108430 6.398327 10.064202 22 6 0 0.832776 5.843395 10.916301 23 6 0 2.017423 5.315911 10.389514 24 6 0 2.251170 5.348698 9.010423 25 6 0 1.300501 5.902455 8.167271 26 6 0 0.062527 9.652416 2.751418 27 6 0 1.188053 9.325440 1.997220 28 6 0 1.313365 9.799642 0.701649 29 6 0 0.353087 10.600253 0.105858 30 6 0 -0.775451 10.932615 0.846891 31 6 0 -0.899159 10.457804 2.141327 32 1 0 4.042715 11.816797 5.973954 33 1 0 0.794400 12.524906 3.468907 34 1 0 0.904566 7.946453 5.320465 35 1 0 -2.219776 8.957182 4.135904 36 1 0 -2.757787 7.022188 8.945824 37 1 0 -1.011572 6.825482 10.485855 38 1 0 0.658205 5.825212 11.985857 39 1 0 3.169851 4.940162 8.605284 40 1 0 1.475295 5.924144 7.098114 41 1 0 1.961328 8.705384 2.430244 42 1 0 0.485613 10.953767 -0.909378 43 1 0 -1.558750 11.555907 0.432556 44 1 0 -0.946176 11.045226 4.900784 45 1 0 -0.210191 10.061525 6.177674 46 1 0 -0.494685 6.482390 3.614697 47 1 0 -2.270465 6.503045 3.599990 48 1 0 -1.365100 7.426778 2.390013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904209 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649156 4.244133 4.789960 0.000000 5 N 5.471835 3.865896 5.515379 2.843571 0.000000 6 N 5.993640 5.175360 6.092275 3.092430 1.352360 7 N 7.660573 5.274419 5.430576 4.464463 2.190562 8 N 2.553183 5.243565 7.421300 2.764420 4.375627 9 N 9.348849 12.642933 13.126090 8.980263 10.105340 10 C 7.268975 5.813985 5.996849 4.048297 2.083787 11 C 6.607151 3.969960 5.092214 3.780225 1.344174 12 C 4.096392 3.020898 5.802505 2.419220 1.447667 13 C 4.035560 2.884005 4.879469 1.404479 2.488596 14 C 2.848921 2.997879 5.891246 2.441329 3.846282 15 C 3.717736 3.808962 5.631725 2.953913 5.045659 16 C 1.733255 4.215173 7.178934 2.944306 4.280008 17 C 1.718007 6.318607 9.539270 4.985294 5.939829 18 C 2.539607 6.326731 8.790562 4.077951 5.343077 19 C 8.191601 11.531818 12.233037 7.951262 9.114197 20 C 3.986071 7.607070 9.482211 4.744687 6.035703 21 C 4.704308 8.679882 10.820017 6.054463 7.004830 22 C 6.078622 9.902116 11.610673 6.935286 7.903321 23 C 6.760617 10.171908 11.195937 6.737073 7.951248 24 C 6.292512 9.279620 9.909265 5.591246 7.112274 25 C 4.975491 7.966990 8.981253 4.462827 6.105937 26 C 5.265211 2.373881 3.622784 2.358837 2.976204 27 C 6.429384 3.622420 2.346919 2.646327 3.596853 28 C 7.599750 4.074799 1.344892 4.030586 4.596119 29 C 7.843564 3.614753 2.351570 4.944244 5.068956 30 C 6.923840 2.342252 3.608208 4.795896 4.647069 31 C 5.599964 1.354613 4.065354 3.685081 3.637954 32 H 8.069579 6.888796 6.622498 4.774563 3.125382 33 H 6.765365 3.343778 4.897643 4.260443 2.133173 34 H 4.126941 4.781714 5.735803 0.974275 3.238965 35 H 2.848869 2.275504 6.230793 3.357470 4.114769 36 H 2.453893 7.229377 10.618131 6.047838 6.865087 37 H 4.432349 8.684005 11.343068 6.555798 7.251259 38 H 6.777323 10.756453 12.649782 7.952111 8.741015 39 H 7.114977 9.724761 9.753906 5.780280 7.444319 40 H 4.914953 7.361362 7.989336 3.627581 5.630277 41 H 6.571654 4.511202 2.587083 2.247769 3.718908 42 H 8.877738 4.500885 2.596533 5.987671 6.030847 43 H 7.363192 2.555096 4.506535 5.765314 5.380519 44 H 4.130735 2.333250 6.146501 3.360562 2.075364 45 H 3.541960 3.867957 6.737290 2.709363 2.045900 46 H 4.208363 4.652209 5.517035 2.616022 5.170131 47 H 3.467303 4.384580 6.609522 3.938471 5.954739 48 H 4.613243 3.474655 4.914456 3.348224 5.237573 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473427 6.432164 0.000000 9 N 9.129352 11.227948 7.624281 0.000000 10 C 1.320055 1.359442 5.759856 9.918034 0.000000 11 C 2.203397 1.321518 5.650054 11.284122 2.088250 12 C 2.438264 3.602038 3.345562 9.962318 3.475052 13 C 3.300530 4.376049 2.955627 9.967340 4.273122 14 C 4.630549 5.868227 2.474317 10.036589 5.726842 15 C 5.748347 6.878748 3.182283 10.375193 6.761220 16 C 4.757184 6.436898 1.302956 8.885032 6.016059 17 C 6.084000 8.071768 2.305143 7.760264 7.402079 18 C 5.281171 7.384964 1.379647 6.862043 6.588255 19 C 8.207125 10.361591 6.482034 1.159859 9.080889 20 C 5.645907 7.873349 2.463311 5.387454 6.876809 21 C 6.530953 8.781954 3.726330 4.831200 7.723935 22 C 7.238352 9.493804 4.871028 3.508693 8.325645 23 C 7.162354 9.377898 5.079521 2.595293 8.155305 24 C 6.362762 8.529991 4.247530 3.509267 7.353453 25 C 5.553496 7.738755 2.868470 4.832018 6.673816 26 C 3.993015 4.275863 4.420609 11.308233 4.589673 27 C 4.332999 4.331924 5.187447 11.481912 4.665021 28 C 5.394739 4.861468 6.538506 12.796397 5.475845 29 C 6.088585 5.318807 7.208858 13.881453 6.153273 30 C 5.852484 5.269337 6.681950 13.747323 6.096096 31 C 4.873181 4.766467 5.351280 12.525993 5.362997 32 H 2.099300 2.151371 6.393882 9.638392 1.080838 33 H 3.231556 2.148745 6.124080 12.220373 3.147835 34 H 3.266727 5.016059 1.926166 8.129221 4.389572 35 H 5.106437 6.101014 3.316520 10.930724 6.141673 36 H 6.955754 8.969590 3.347921 7.718638 8.262969 37 H 6.896376 9.101568 4.065811 5.634861 8.114527 38 H 8.056825 10.296054 5.827849 3.491313 9.114146 39 H 6.623811 8.678216 4.887641 3.492289 7.492459 40 H 5.165632 7.236190 2.525463 5.645536 6.256486 41 H 4.125820 4.411703 4.937668 10.680890 4.472325 42 H 7.024609 6.025551 8.283563 14.883935 6.960930 43 H 6.651551 5.946599 7.440751 14.657076 6.869533 44 H 3.262689 3.968792 4.036937 10.875176 4.124944 45 H 2.522491 4.196087 2.737503 9.113533 3.756100 46 H 5.645161 6.910151 3.002185 9.651508 6.643144 47 H 6.656299 7.875473 3.486542 10.576329 7.732320 48 H 6.074645 6.861037 4.184803 11.331467 6.938791 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346070 1.553553 0.000000 14 C 4.760562 2.549274 1.563837 0.000000 15 C 5.839174 3.921330 2.560273 1.535517 0.000000 16 C 5.443049 2.968048 2.521211 1.506481 2.487521 17 C 7.220750 4.774869 4.810201 3.917144 4.683998 18 C 6.668315 4.355260 4.256207 3.668882 4.359678 19 C 10.330127 8.891839 8.888861 8.909342 9.277121 20 C 7.372416 5.318739 5.261170 4.931382 5.495105 21 C 8.340971 6.338617 6.491850 6.137529 6.787107 22 C 9.211819 7.410194 7.553888 7.333996 7.902544 23 C 9.215332 7.603587 7.587600 7.528073 7.942551 24 C 8.348311 6.779884 6.569638 6.589164 6.879251 25 C 7.384140 5.594705 5.322101 5.229796 5.568160 26 C 3.218317 2.512409 1.526219 2.538099 3.003510 27 C 3.605814 3.567757 2.533155 3.629265 3.682335 28 C 4.237416 4.702526 3.806446 4.778964 4.684980 29 C 4.539593 5.064377 4.351027 5.133807 5.126138 30 C 4.232385 4.383412 3.849075 4.427623 4.658819 31 C 3.575447 3.107887 2.562999 3.125093 3.625031 32 H 3.131901 4.461704 5.200894 6.636407 7.615743 33 H 1.080476 2.854903 3.538964 4.812991 5.838222 34 H 4.374902 2.655344 1.924541 2.488019 3.075798 35 H 4.872737 2.750051 2.166477 1.092111 2.154495 36 H 8.144690 5.732861 5.869220 4.953817 5.683916 37 H 8.579067 6.487923 6.781091 6.303480 7.067076 38 H 10.039446 8.262483 8.510258 8.263378 8.882948 39 H 8.601945 7.243140 6.914353 7.064408 7.216319 40 H 6.851770 5.129270 4.619220 4.608355 4.789489 41 H 3.912917 3.807856 2.725414 3.871171 3.833177 42 H 5.363079 6.108957 5.433881 6.185457 6.093996 43 H 4.887165 5.066488 4.698360 5.102195 5.371840 44 H 2.733673 1.090366 2.190348 2.807895 4.226823 45 H 3.309034 1.090314 2.180517 2.761921 4.198684 46 H 6.023464 4.220532 2.781796 2.169518 1.092034 47 H 6.795331 4.715384 3.510904 2.171525 1.092348 48 H 5.800457 4.242373 2.824861 2.173978 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431304 0.000000 18 C 2.226556 1.365992 0.000000 19 C 7.734886 6.613658 5.702188 0.000000 20 C 3.596569 2.537508 1.474675 4.227595 0.000000 21 C 4.716936 3.034771 2.503547 3.719581 1.400250 22 C 5.972916 4.411628 3.775461 2.453544 2.420880 23 C 6.316436 5.202716 4.266762 1.435433 2.792162 24 C 5.538475 4.939350 3.764797 2.453792 2.421013 25 C 4.155863 3.756635 2.486851 3.720105 1.399864 26 C 3.866641 6.243127 5.748588 10.258951 6.749643 27 C 4.882214 7.240920 6.555021 10.498483 7.364163 28 C 6.137885 8.534784 7.909057 11.834335 8.745681 29 C 6.585739 8.991411 8.551381 12.879864 9.539339 30 C 5.874190 8.214126 7.955370 12.694198 9.079977 31 C 4.527790 6.848302 6.598250 11.451460 7.747385 32 H 6.812213 8.021476 7.119232 8.896504 7.199225 33 H 5.697752 7.609025 7.193461 11.235173 8.049852 34 H 2.452967 4.195256 3.175499 7.072080 3.772349 35 H 2.120052 4.267315 4.329122 9.790053 5.699092 36 H 3.489706 1.079780 2.208780 6.611398 2.940066 37 H 4.822900 2.753564 2.729230 4.584737 2.161140 38 H 6.859518 5.077124 4.648611 2.675369 3.403673 39 H 6.179914 5.875687 4.633377 2.675764 3.403981 40 H 3.778646 4.023022 2.686505 4.593600 2.150937 41 H 4.904126 7.143509 6.283559 9.740559 6.905637 42 H 7.650927 10.059220 9.629221 13.898516 10.611237 43 H 6.517785 8.773197 8.654896 13.585953 9.854579 44 H 3.356315 5.095658 4.951271 9.788070 6.059548 45 H 2.579485 3.930859 3.509071 8.030089 4.423440 46 H 2.771825 4.805831 4.202416 8.590508 5.102867 47 H 2.697425 4.501072 4.416704 9.468442 5.611664 48 H 3.440354 5.716487 5.412497 10.249682 6.538485 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407635 1.399690 0.000000 24 C 2.789244 2.426713 1.399144 0.000000 25 C 2.414399 2.789162 2.407567 1.386118 0.000000 26 C 8.005943 9.042524 8.998189 7.904890 6.702704 27 C 8.679001 9.581277 9.337814 8.132018 7.056840 28 C 10.062199 10.964579 10.698330 9.472387 8.421623 29 C 10.818401 11.820469 11.681091 10.510606 9.378341 30 C 10.293857 11.396472 11.419683 10.343298 9.121405 31 C 8.937368 10.064420 10.147813 9.122062 7.867763 32 H 7.957509 8.391188 8.115448 7.366551 6.878213 33 H 9.046987 10.005386 10.067780 9.183057 8.135577 34 H 5.091747 5.978410 5.818372 4.709295 3.526895 35 H 6.793396 8.061484 8.385723 7.534683 6.162436 36 H 2.942629 4.261980 5.272405 5.281514 4.281314 37 H 1.084397 2.133400 3.385690 3.873406 3.401984 38 H 2.146846 1.083861 2.157585 3.408491 3.872998 39 H 3.873218 3.408599 2.157024 1.083981 2.147635 40 H 3.395690 3.872713 3.390747 2.142439 1.083568 41 H 8.239158 9.026504 8.651107 7.392571 6.419235 42 H 11.896401 12.887323 12.719938 11.529806 10.419469 43 H 11.021463 12.176252 12.282816 11.252766 9.998132 44 H 6.996883 8.149244 8.469601 7.717680 6.493503 45 H 5.341767 6.429229 6.724784 6.024409 4.851654 46 H 6.461608 7.448751 7.319119 6.159451 4.927976 47 H 6.816993 7.974563 8.117445 7.144962 5.828599 48 H 7.844113 8.946248 8.938078 7.824683 6.542606 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405790 1.385307 0.000000 29 C 2.825210 2.428903 1.384947 0.000000 30 C 2.443018 2.785968 2.380730 1.390393 0.000000 31 C 1.394884 2.378964 2.720499 2.394065 1.384310 32 H 5.559783 5.492756 6.270205 7.037605 7.091070 33 H 3.049857 3.543643 3.918432 3.899891 3.445981 34 H 3.196771 3.609145 4.993485 5.876982 5.634934 35 H 2.758452 4.040159 4.998693 5.055747 4.099514 36 H 7.296776 8.316113 9.604945 10.031206 9.209442 37 H 8.304623 9.118392 10.487214 11.129041 10.480168 38 H 10.013850 10.597415 11.981598 12.807361 12.337645 39 H 8.131946 8.174638 9.461952 10.592972 10.567287 40 H 5.898279 6.137625 7.480673 8.486283 8.320362 41 H 2.146036 1.081635 2.145996 3.402902 3.867496 42 H 3.908189 3.404876 2.147692 1.083161 2.162223 43 H 3.410123 3.868861 3.377265 2.162204 1.083385 44 H 2.752667 3.992904 4.928462 4.987725 4.059048 45 H 3.461355 4.469128 5.690049 6.121639 5.430982 46 H 3.332386 3.678420 4.770645 5.476081 5.248246 47 H 4.010170 4.743009 5.666725 5.989917 5.425469 48 H 2.668744 3.205900 3.956669 4.270887 3.875539 31 32 33 34 35 31 C 0.000000 32 H 6.399844 0.000000 33 H 2.983876 4.162719 0.000000 34 H 4.434775 5.025395 4.939903 0.000000 35 H 2.823868 7.125631 4.717923 3.490884 0.000000 36 H 7.845963 8.835560 8.537831 5.235487 5.212388 37 H 9.101514 8.415242 9.218597 5.622225 6.806305 38 H 10.990954 9.137668 10.837107 6.999129 8.928257 39 H 9.422524 7.414438 9.463270 4.995932 8.072167 40 H 7.124735 6.525238 7.563387 2.752363 5.623839 41 H 3.367022 5.154701 4.126656 3.169559 4.522644 42 H 3.386794 7.796028 4.661888 6.930397 6.063031 43 H 2.135600 7.883626 3.961780 6.556504 4.572211 44 H 2.821679 5.161012 2.696169 3.633700 2.562621 45 H 4.113856 4.605398 3.796692 2.539886 3.070314 46 H 4.258913 7.389857 6.180210 2.647834 3.061403 47 H 4.432640 8.586496 6.758209 3.888995 2.512481 48 H 3.076697 7.833349 5.640776 3.742859 2.474013 36 37 38 39 40 36 H 0.000000 37 H 2.336591 0.000000 38 H 4.726897 2.457376 0.000000 39 H 6.291875 4.957346 4.303482 0.000000 40 H 4.747496 4.298105 4.956557 2.472105 0.000000 41 H 8.219245 8.790053 10.064952 7.332704 5.455322 42 H 11.095132 12.212110 13.878722 11.571403 9.507707 43 H 9.719467 11.124080 13.085661 11.529147 9.238606 44 H 5.985744 7.000253 8.945437 8.242379 6.075958 45 H 4.836370 5.447441 7.241233 6.598965 4.561359 46 H 5.816695 6.899109 8.475692 6.380694 4.040626 47 H 5.393045 7.007419 8.908386 7.555965 5.157783 48 H 6.714308 8.125836 9.936750 8.085706 5.700173 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475713 5.984677 4.538843 0.000000 45 H 4.538485 7.176806 6.087542 1.771945 0.000000 46 H 3.518043 6.435949 6.082666 4.762073 4.411349 47 H 4.911891 6.909362 6.005879 4.906854 4.853037 48 H 3.563927 5.172114 4.573712 4.424097 4.756268 46 47 48 46 H 0.000000 47 H 1.775962 0.000000 48 H 1.774639 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319101 0.0729724 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4753680570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4329117556 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000083 0.000016 -0.000010 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3665 3568. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 3634 726. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 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 -0.000000517 0.000001670 0.000000613 2 9 0.000000287 0.000002206 0.000001286 3 9 -0.000001207 -0.000000255 -0.000000715 4 8 -0.000002365 -0.000000858 0.000000117 5 7 0.000002376 -0.000000100 0.000000779 6 7 0.000001264 -0.000000453 -0.000001143 7 7 0.000004035 -0.000001991 0.000001318 8 7 -0.000001681 0.000000227 -0.000001641 9 7 0.000001496 -0.000004087 -0.000001171 10 6 0.000000695 -0.000001395 -0.000002078 11 6 0.000001029 -0.000001365 0.000000602 12 6 0.000001582 0.000000253 0.000001243 13 6 -0.000000900 0.000001358 -0.000001282 14 6 -0.000000262 0.000001362 0.000001459 15 6 -0.000001176 0.000002053 0.000000459 16 6 0.000001771 0.000002161 0.000000580 17 6 -0.000000855 0.000000639 0.000001544 18 6 0.000000396 0.000000456 0.000001137 19 6 -0.000000378 -0.000001992 -0.000001252 20 6 0.000001179 -0.000000573 0.000000911 21 6 0.000001320 -0.000000620 0.000000193 22 6 -0.000000301 -0.000000110 -0.000001223 23 6 -0.000001218 -0.000001251 -0.000001378 24 6 -0.000000017 -0.000002430 -0.000001199 25 6 -0.000002013 -0.000000611 -0.000001080 26 6 0.000000499 0.000000688 0.000000651 27 6 -0.000001721 -0.000000096 0.000000006 28 6 -0.000001008 -0.000000763 -0.000000354 29 6 0.000000263 0.000000715 -0.000000324 30 6 -0.000001406 0.000001276 0.000000737 31 6 0.000000813 0.000000001 0.000002223 32 1 0.000001972 -0.000002383 -0.000001063 33 1 0.000001329 0.000000036 -0.000000033 34 1 0.000000325 -0.000000288 -0.000000830 35 1 -0.000000156 0.000001599 0.000001163 36 1 0.000000509 0.000001731 0.000000792 37 1 0.000000890 0.000000120 0.000000162 38 1 0.000000865 -0.000001475 -0.000000403 39 1 -0.000000785 -0.000002362 -0.000001622 40 1 -0.000000637 -0.000000789 -0.000001176 41 1 -0.000001017 -0.000000400 -0.000001031 42 1 -0.000001113 0.000001030 0.000000096 43 1 -0.000000261 0.000002393 0.000000862 44 1 0.000000980 0.000001176 0.000000284 45 1 0.000001615 -0.000000137 0.000000675 46 1 -0.000002468 0.000000907 0.000000078 47 1 -0.000001979 0.000001767 0.000000593 48 1 -0.000002050 0.000000961 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004087 RMS 0.000001280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001965 RMS 0.000000437 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 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 DE= 3.14D-11 DEPred=-1.38D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00023 0.00188 0.00319 0.00394 0.00564 Eigenvalues --- 0.00676 0.00761 0.00863 0.01107 0.01275 Eigenvalues --- 0.01560 0.01621 0.01765 0.01788 0.01907 Eigenvalues --- 0.01939 0.01994 0.02040 0.02131 0.02157 Eigenvalues --- 0.02179 0.02214 0.02269 0.02323 0.02342 Eigenvalues --- 0.02443 0.02513 0.02608 0.02688 0.02850 Eigenvalues --- 0.02989 0.03201 0.03341 0.04208 0.04440 Eigenvalues --- 0.04596 0.04830 0.05048 0.05196 0.05393 Eigenvalues --- 0.05518 0.05568 0.06137 0.06556 0.06955 Eigenvalues --- 0.07734 0.07962 0.08281 0.08525 0.10159 Eigenvalues --- 0.11026 0.12321 0.12992 0.13244 0.13632 Eigenvalues --- 0.14041 0.14261 0.14594 0.14694 0.14922 Eigenvalues --- 0.15335 0.15429 0.15673 0.15961 0.16311 Eigenvalues --- 0.17128 0.17523 0.18304 0.18740 0.18895 Eigenvalues --- 0.20063 0.20226 0.20796 0.21404 0.21542 Eigenvalues --- 0.21910 0.22472 0.22759 0.23158 0.23227 Eigenvalues --- 0.23663 0.24084 0.24498 0.25345 0.26018 Eigenvalues --- 0.26853 0.27357 0.28429 0.28954 0.29377 Eigenvalues --- 0.29942 0.31944 0.32578 0.32740 0.33544 Eigenvalues --- 0.33825 0.34093 0.34316 0.34499 0.34898 Eigenvalues --- 0.35054 0.35269 0.35490 0.35552 0.35619 Eigenvalues --- 0.35763 0.35821 0.35898 0.36292 0.36333 Eigenvalues --- 0.36568 0.37150 0.37255 0.38443 0.38974 Eigenvalues --- 0.40763 0.40970 0.41990 0.42478 0.42949 Eigenvalues --- 0.43553 0.43825 0.45823 0.46295 0.46958 Eigenvalues --- 0.47868 0.48411 0.49053 0.49261 0.50149 Eigenvalues --- 0.50567 0.50842 0.51547 0.52983 0.57787 Eigenvalues --- 0.58826 0.62717 1.24073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 251 250 249 248 247 RFO step: Lambda=-9.58912075D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03963 0.90896 0.01109 0.03391 0.00641 Iteration 1 RMS(Cart)= 0.00005269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60715 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61938 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86061 0.00000 0.00000 0.00000 0.00001 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00001 0.00000 0.00001 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92946 0.00000 -0.00001 0.00000 -0.00001 1.92945 A23 1.86965 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91501 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00001 0.00000 0.00001 1.92877 A36 1.89867 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 -0.00001 0.00000 -0.00001 2.14640 A41 2.15191 0.00000 0.00001 0.00000 0.00001 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09184 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09286 0.00000 0.00000 0.00000 -0.00001 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00001 0.00000 0.00002 3.14150 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00025 0.00000 0.00001 0.00000 0.00001 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11308 0.00000 -0.00001 0.00000 -0.00001 -3.11310 D5 1.26452 0.00000 -0.00004 0.00001 -0.00003 1.26448 D6 -0.84892 0.00000 -0.00003 0.00001 -0.00003 -0.84895 D7 -2.94996 0.00000 -0.00003 0.00001 -0.00003 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08668 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06780 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58257 0.00000 -0.00002 0.00000 -0.00002 -1.58259 D15 2.55899 0.00000 -0.00002 0.00000 -0.00002 2.55897 D16 0.51530 0.00000 -0.00003 0.00000 -0.00003 0.51527 D17 1.48604 0.00000 -0.00003 0.00000 -0.00003 1.48601 D18 -0.65559 0.00000 -0.00002 0.00000 -0.00003 -0.65562 D19 -2.69928 0.00000 -0.00003 0.00000 -0.00003 -2.69931 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00851 0.00000 -0.00002 0.00000 -0.00002 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01514 0.00000 0.00001 0.00000 0.00001 0.01515 D29 -3.13631 0.00000 0.00002 0.00000 0.00002 -3.13630 D30 0.95274 0.00000 -0.00002 0.00000 -0.00002 0.95272 D31 3.07488 0.00000 -0.00003 0.00000 -0.00003 3.07485 D32 -1.09200 0.00000 -0.00002 0.00000 -0.00002 -1.09202 D33 3.07683 0.00000 -0.00002 0.00000 -0.00002 3.07681 D34 -1.08422 0.00000 -0.00003 0.00000 -0.00002 -1.08424 D35 1.03208 0.00000 -0.00002 0.00000 -0.00002 1.03207 D36 -1.11121 0.00000 -0.00002 0.00000 -0.00001 -1.11122 D37 1.01093 0.00000 -0.00002 0.00000 -0.00002 1.01091 D38 3.12723 0.00000 -0.00002 0.00000 -0.00001 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00001 0.00000 0.00001 3.12830 D43 -1.02311 0.00000 0.00001 0.00000 0.00001 -1.02310 D44 1.04002 0.00000 0.00000 0.00000 0.00001 1.04003 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 -0.00001 0.00000 -0.00001 -3.13850 D50 2.04344 0.00000 0.00001 0.00000 0.00001 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13105 0.00000 0.00001 0.00000 0.00001 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00704 0.00000 0.00001 0.00000 0.00001 1.00705 D55 3.10351 0.00000 0.00001 0.00000 0.00001 3.10352 D56 -1.08917 0.00000 0.00001 0.00000 0.00001 -1.08916 D57 -1.13154 0.00000 0.00001 0.00000 0.00001 -1.13154 D58 0.96492 0.00000 0.00001 0.00000 0.00001 0.96493 D59 3.05543 0.00000 0.00001 0.00000 0.00001 3.05543 D60 3.08501 0.00000 0.00001 0.00000 0.00001 3.08502 D61 -1.10171 0.00000 0.00001 0.00000 0.00001 -1.10170 D62 0.98880 0.00000 0.00001 0.00000 0.00001 0.98880 D63 2.36963 0.00000 0.00005 -0.00001 0.00005 2.36967 D64 -0.78754 0.00000 0.00004 -0.00001 0.00003 -0.78751 D65 -1.76462 0.00000 0.00005 -0.00001 0.00005 -1.76457 D66 1.36140 0.00000 0.00004 -0.00001 0.00003 1.36143 D67 0.30960 0.00000 0.00005 -0.00001 0.00004 0.30965 D68 -2.84757 0.00000 0.00003 -0.00001 0.00003 -2.84754 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13765 0.00000 -0.00001 0.00000 -0.00001 3.13764 D71 3.10444 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83200 0.00000 -0.00003 0.00000 -0.00004 2.83196 D74 -0.30738 0.00000 -0.00003 -0.00001 -0.00004 -0.30742 D75 -0.32079 0.00000 -0.00003 0.00000 -0.00003 -0.32082 D76 2.82302 0.00000 -0.00003 -0.00001 -0.00004 2.82298 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11185 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00001 -3.13623 D82 -0.00116 0.00000 0.00001 0.00000 0.00001 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00001 0.00000 0.00001 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13920 0.00000 0.00000 0.00000 0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00603 0.00000 -0.00001 0.00000 -0.00001 0.00602 D92 -3.13154 0.00000 -0.00001 0.00000 -0.00001 -3.13155 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13506 0.00000 -0.00001 0.00000 -0.00001 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02722 0.00000 -0.00001 0.00000 -0.00001 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02215 0.00000 0.00001 0.00000 0.00001 -0.02214 D106 3.10872 0.00000 0.00001 0.00000 0.00001 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13918 0.00000 -0.00001 0.00000 -0.00001 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00234 0.00000 -0.00001 0.00000 -0.00001 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14043 0.00000 0.00001 0.00000 0.00001 -3.14042 D114 0.00062 0.00000 0.00001 0.00000 0.00001 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00001 0.00000 0.00001 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13176 D122 0.00072 0.00000 0.00000 0.00000 -0.00001 0.00071 D123 -0.00874 0.00000 0.00000 0.00000 0.00000 -0.00873 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 0.000211 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.766354D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992912 7.927815 6.677299 2 9 0 -2.006905 10.812468 2.835688 3 9 0 2.412111 9.469374 -0.000041 4 8 0 1.072974 8.393427 4.471288 5 7 0 1.117313 11.169745 5.084438 6 7 0 2.151904 10.906563 5.914635 7 7 0 2.699645 12.550957 4.462317 8 7 0 -0.511427 7.358197 6.486227 9 7 0 3.789716 4.281592 11.978442 10 6 0 3.071607 11.759373 5.503045 11 6 0 1.464037 12.145416 4.227320 12 6 0 -0.104828 10.396184 5.145365 13 6 0 -0.064464 9.169067 4.193482 14 6 0 -1.365218 8.319548 4.372200 15 6 0 -1.373852 7.104363 3.433551 16 6 0 -1.499418 7.859388 5.800390 17 6 0 -2.209287 7.235714 8.040561 18 6 0 -0.890986 7.007100 7.765327 19 6 0 2.997770 4.743993 11.268314 20 6 0 0.109632 6.428903 8.681364 21 6 0 -0.108424 6.398369 10.064194 22 6 0 0.832785 5.843465 10.916307 23 6 0 2.017437 5.315979 10.389533 24 6 0 2.251184 5.348734 9.010440 25 6 0 1.300511 5.902467 8.167274 26 6 0 0.062516 9.652424 2.751407 27 6 0 1.188030 9.325446 1.997193 28 6 0 1.313334 9.799661 0.701625 29 6 0 0.353057 10.600287 0.105852 30 6 0 -0.775473 10.932648 0.846901 31 6 0 -0.899169 10.457827 2.141335 32 1 0 4.042724 11.816685 5.974062 33 1 0 0.794490 12.524861 3.468928 34 1 0 0.904568 7.946435 5.320432 35 1 0 -2.219786 8.957184 4.135900 36 1 0 -2.757805 7.022105 8.945781 37 1 0 -1.011572 6.825524 10.485834 38 1 0 0.658212 5.825300 11.985863 39 1 0 3.169869 4.940195 8.605312 40 1 0 1.475310 5.924137 7.098117 41 1 0 1.961307 8.705381 2.430199 42 1 0 0.485575 10.953815 -0.909380 43 1 0 -1.558769 11.555954 0.432580 44 1 0 -0.946158 11.045220 4.900790 45 1 0 -0.210198 10.061482 6.177671 46 1 0 -0.494714 6.482387 3.614660 47 1 0 -2.270493 6.503057 3.599954 48 1 0 -1.365123 7.426790 2.389983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904223 0.000000 3 F 8.727976 5.419683 0.000000 4 O 4.649163 4.244125 4.789962 0.000000 5 N 5.471862 3.865910 5.515405 2.843565 0.000000 6 N 5.993641 5.175371 6.092341 3.092441 1.352358 7 N 7.660601 5.274456 5.430605 4.464437 2.190561 8 N 2.553183 5.243555 7.421308 2.764418 4.375580 9 N 9.348856 12.642907 13.126116 8.980269 10.105231 10 C 7.268982 5.814009 5.996915 4.048290 2.083785 11 C 6.607190 3.969991 5.092212 3.780195 1.344173 12 C 4.096425 3.020893 5.802514 2.419222 1.447666 13 C 4.035575 2.883998 4.879472 1.404478 2.488597 14 C 2.848917 2.997880 5.891248 2.441322 3.846279 15 C 3.717706 3.808968 5.631727 2.953903 5.045658 16 C 1.733256 4.215173 7.178936 2.944301 4.279992 17 C 1.718009 6.318609 9.539279 4.985304 5.939826 18 C 2.539609 6.326724 8.790574 4.077957 5.343037 19 C 8.191606 11.531796 12.233072 7.951275 9.114095 20 C 3.986074 7.607055 9.482229 4.744694 6.035634 21 C 4.704310 8.679849 10.820028 6.054466 7.004743 22 C 6.078623 9.902082 11.610691 6.935292 7.903222 23 C 6.760619 10.171887 11.195968 6.737085 7.951153 24 C 6.292515 9.279616 9.909306 5.591265 7.112196 25 C 4.975494 7.966989 8.981287 4.462843 6.105871 26 C 5.265221 2.373880 3.622785 2.358833 2.976221 27 C 6.429390 3.622419 2.346920 2.646327 3.596877 28 C 7.599753 4.074800 1.344893 4.030586 4.596150 29 C 7.843567 3.614754 2.351571 4.944244 5.068993 30 C 6.923843 2.342252 3.608210 4.795892 4.647103 31 C 5.599973 1.354613 4.065354 3.685074 3.637977 32 H 8.069575 6.888821 6.622588 4.774562 3.125379 33 H 6.765419 3.343815 4.897595 4.260402 2.133173 34 H 4.126958 4.781712 5.735806 0.974274 3.238932 35 H 2.848866 2.275510 6.230797 3.357466 4.114776 36 H 2.453893 7.229379 10.618140 6.047849 6.865087 37 H 4.432346 8.683959 11.343065 6.555793 7.251171 38 H 6.777324 10.756412 12.649796 7.952116 8.740912 39 H 7.114983 9.724769 9.753961 5.780306 7.444249 40 H 4.914959 7.361378 7.989377 3.627602 5.630228 41 H 6.571663 4.511202 2.587079 2.247775 3.718925 42 H 8.877739 4.500886 2.596537 5.987671 6.030885 43 H 7.363198 2.555098 4.506536 5.765311 5.380553 44 H 4.130788 2.333239 6.146495 3.360562 2.075366 45 H 3.541986 3.867944 6.737301 2.709369 2.045896 46 H 4.208327 4.652216 5.517045 2.616014 5.170126 47 H 3.467258 4.384587 6.609522 3.938463 5.954737 48 H 4.613220 3.474672 4.914455 3.348213 5.237584 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473359 6.432103 0.000000 9 N 9.129207 11.227768 7.624287 0.000000 10 C 1.320055 1.359439 5.759785 9.917845 0.000000 11 C 2.203395 1.321520 5.650007 11.283989 2.088249 12 C 2.438259 3.602038 3.345534 9.962261 3.475048 13 C 3.300538 4.376044 2.955622 9.967332 4.273124 14 C 4.630540 5.868224 2.474321 10.036600 5.726833 15 C 5.748344 6.878745 3.182301 10.375241 6.761215 16 C 4.757150 6.436877 1.302955 8.885037 6.016025 17 C 6.083969 8.071757 2.305144 7.760270 7.402048 18 C 5.281103 7.384908 1.379649 6.862048 6.588183 19 C 8.206987 10.361426 6.482043 1.159860 9.080712 20 C 5.645804 7.873250 2.463316 5.387457 6.876694 21 C 6.530829 8.781834 3.726329 4.831210 7.723797 22 C 7.238215 9.493661 4.871029 3.508706 8.325485 23 C 7.162222 9.377750 5.079528 2.595296 8.155144 24 C 6.362651 8.529863 4.247542 3.509260 7.353313 25 C 5.553397 7.738650 2.868482 4.832016 6.673698 26 C 3.993047 4.275881 4.420607 11.308229 4.589703 27 C 4.333052 4.331944 5.187451 11.481924 4.665069 28 C 5.394803 4.861511 6.538511 12.796412 5.475913 29 C 6.088647 5.318870 7.208860 13.881460 6.153348 30 C 5.852534 5.269403 6.681947 13.747316 6.096161 31 C 4.873213 4.766510 5.351274 12.525980 5.363038 32 H 2.099298 2.151369 6.393803 9.638165 1.080838 33 H 3.231555 2.148748 6.124045 12.220257 3.147835 34 H 3.266693 5.016003 1.926173 8.129222 4.389522 35 H 5.106433 6.101030 3.316518 10.930725 6.141677 36 H 6.955724 8.969583 3.347921 7.718645 8.262940 37 H 6.896254 9.101454 4.065802 5.634877 8.114394 38 H 8.056684 10.295905 5.827849 3.491333 9.113980 39 H 6.623710 8.678088 4.887657 3.492273 7.492323 40 H 5.165556 7.236102 2.525482 5.645530 6.256388 41 H 4.125872 4.411701 4.937680 10.680914 4.472362 42 H 7.024676 6.025620 8.283567 14.883946 6.961012 43 H 6.651596 5.946672 7.440748 14.657065 6.869598 44 H 3.262683 3.968801 4.036922 10.875124 4.124943 45 H 2.522474 4.196083 2.737461 9.113472 3.756088 46 H 5.645158 6.910137 3.002203 9.651565 6.643134 47 H 6.656291 7.875471 3.486568 10.576394 7.732312 48 H 6.074658 6.861049 4.184820 11.331513 6.938804 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346060 1.553553 0.000000 14 C 4.760561 2.549271 1.563836 0.000000 15 C 5.839169 3.921328 2.560272 1.535517 0.000000 16 C 5.443036 2.968041 2.521211 1.506481 2.487521 17 C 7.220754 4.774880 4.810212 3.917144 4.683989 18 C 6.668277 4.355242 4.256209 3.668886 4.359691 19 C 10.330004 8.891787 8.888858 8.909356 9.277172 20 C 7.372343 5.318703 5.261168 4.931390 5.495135 21 C 8.340880 6.338565 6.491838 6.137528 6.787132 22 C 9.211710 7.410138 7.553877 7.333998 7.902578 23 C 9.215223 7.603538 7.587598 7.528085 7.942596 24 C 8.348217 6.779849 6.569647 6.589185 6.879303 25 C 7.384063 5.594676 5.322110 5.229816 5.568205 26 C 3.218321 2.512413 1.526217 2.538100 3.003513 27 C 3.605812 3.567766 2.533157 3.629265 3.682333 28 C 4.237428 4.702536 3.806447 4.778964 4.684978 29 C 4.539626 5.064387 4.351027 5.133806 5.126137 30 C 4.232427 4.383418 3.849072 4.427621 4.658818 31 C 3.575476 3.107889 2.562994 3.125091 3.625033 32 H 3.131900 4.461698 5.200898 6.636397 7.615738 33 H 1.080477 2.854905 3.538946 4.812993 5.838215 34 H 4.374853 2.655334 1.924544 2.488028 3.075809 35 H 4.872754 2.750052 2.166477 1.092111 2.154495 36 H 8.144700 5.732875 5.869231 4.953816 5.683905 37 H 8.578979 6.487866 6.781069 6.303467 7.067086 38 H 10.039333 8.262423 8.510243 8.263377 8.882980 39 H 8.601854 7.243113 6.914370 7.064437 7.216380 40 H 6.851708 5.129257 4.619240 4.608385 4.789540 41 H 3.912897 3.807868 2.725421 3.871176 3.833179 42 H 5.363114 6.108966 5.433881 6.185458 6.093997 43 H 4.887215 5.066493 4.698357 5.102195 5.371842 44 H 2.733684 1.090367 2.190347 2.807901 4.226827 45 H 3.309035 1.090314 2.180516 2.761907 4.198671 46 H 6.023450 4.220530 2.781797 2.169516 1.092033 47 H 6.795330 4.715383 3.510904 2.171526 1.092348 48 H 5.800464 4.242378 2.824862 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734893 6.613661 5.702192 0.000000 20 C 3.596573 2.537510 1.474677 4.227597 0.000000 21 C 4.716933 3.034775 2.503547 3.719584 1.400250 22 C 5.972915 4.411630 3.775461 2.453550 2.420880 23 C 6.316441 5.202716 4.266764 1.435436 2.792161 24 C 5.538485 4.939349 3.764800 2.453792 2.421013 25 C 4.155873 3.756633 2.486853 3.720107 1.399863 26 C 3.866641 6.243134 5.748591 10.258953 6.749644 27 C 4.882214 7.240929 6.555029 10.498503 7.364173 28 C 6.137886 8.534792 7.909065 11.834357 8.745693 29 C 6.585739 8.991417 8.551386 12.879878 9.539345 30 C 5.874188 8.214128 7.955369 12.694198 9.079975 31 C 4.527788 6.848305 6.598247 11.451452 7.747379 32 H 6.812172 8.021431 7.119146 8.896292 7.199090 33 H 5.697751 7.609046 7.193439 11.235069 8.049797 34 H 2.452974 4.195273 3.175511 7.072088 3.772358 35 H 2.120051 4.267311 4.329120 9.790056 5.699091 36 H 3.489708 1.079779 2.208780 6.611399 2.940068 37 H 4.822888 2.753568 2.729226 4.584743 2.161139 38 H 6.859516 5.077128 4.648612 2.675375 3.403673 39 H 6.179928 5.875685 4.633381 2.675760 3.403981 40 H 3.778663 4.023020 2.686509 4.593601 2.150938 41 H 4.904132 7.143524 6.283575 9.740591 6.905658 42 H 7.650927 10.059225 9.629227 13.898534 10.611245 43 H 6.517784 8.773199 8.654894 13.585948 9.854575 44 H 3.356323 5.095684 4.951266 9.788023 6.059523 45 H 2.579466 3.930862 3.509041 8.030030 4.423392 46 H 2.771819 4.805816 4.202427 8.590569 5.102900 47 H 2.697427 4.501058 4.416722 9.468508 5.611704 48 H 3.440356 5.716481 5.412510 10.249731 6.538513 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414400 2.789163 2.407568 1.386120 0.000000 26 C 8.005932 9.042515 8.998191 7.904905 6.702718 27 C 8.679002 9.581283 9.337833 8.132046 7.056865 28 C 10.062200 10.964586 10.698351 9.472419 8.421650 29 C 10.818394 11.820467 11.681103 10.510633 9.378364 30 C 10.293839 11.396456 11.419682 10.343313 9.121419 31 C 8.937346 10.064399 10.147805 9.122070 7.867771 32 H 7.957346 8.390998 8.115254 7.366383 6.878072 33 H 9.046916 10.005297 10.067689 9.182980 8.135515 34 H 5.091752 5.978415 5.818381 4.709308 3.526908 35 H 6.793383 8.061474 8.385724 7.534695 6.162448 36 H 2.942637 4.261984 5.272402 5.281508 4.281308 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157584 3.408492 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239173 9.026525 8.651138 7.392610 6.419268 42 H 11.896396 12.887323 12.719954 11.529837 10.419495 43 H 11.021441 12.176231 12.282811 11.252778 9.998144 44 H 6.996839 8.149193 8.469557 7.717654 6.493485 45 H 5.341704 6.429164 6.724725 6.024365 4.851614 46 H 6.461638 7.448794 7.319175 6.159511 4.928026 47 H 6.817030 7.974611 8.117504 7.145025 5.828653 48 H 7.844135 8.946279 8.938122 7.824733 6.542649 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559819 5.492817 6.270290 7.037695 7.091144 33 H 3.049838 3.543604 3.918402 3.899888 3.446005 34 H 3.196771 3.609147 4.993488 5.876984 5.634935 35 H 2.758457 4.040161 4.998695 5.055749 4.099514 36 H 7.296784 8.316121 9.604952 10.031211 9.209443 37 H 8.304601 9.118382 10.487203 11.129020 10.480136 38 H 10.013836 10.597418 11.981601 12.807353 12.337623 39 H 8.131971 8.174678 9.461998 10.593012 10.567316 40 H 5.898305 6.137659 7.480710 8.486318 8.320391 41 H 2.146037 1.081635 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162204 1.083386 44 H 2.752662 3.992901 4.928459 4.987720 4.059042 45 H 3.461356 4.469138 5.690060 6.121647 5.430983 46 H 3.332393 3.678425 4.770652 5.476089 5.248251 47 H 4.010171 4.743005 5.666721 5.989913 5.425464 48 H 2.668750 3.205896 3.956666 4.270888 3.875543 31 32 33 34 35 31 C 0.000000 32 H 6.399890 0.000000 33 H 2.983892 4.162719 0.000000 34 H 4.434773 5.025345 4.939855 0.000000 35 H 2.823871 7.125631 4.717948 3.490891 0.000000 36 H 7.845966 8.835514 8.537859 5.235505 5.212384 37 H 9.101479 8.415087 9.218529 5.622225 6.806278 38 H 10.990927 9.137471 10.837014 6.999134 8.928241 39 H 9.422543 7.414274 9.463193 4.995949 8.072189 40 H 7.124758 6.525123 7.563338 2.752380 5.623863 41 H 3.367021 5.154752 4.126602 3.169565 4.522650 42 H 3.386795 7.796129 4.661887 6.930400 6.063033 43 H 2.135603 7.883700 3.961820 6.556505 4.572213 44 H 2.821671 5.161009 2.696187 3.633697 2.562632 45 H 4.113852 4.605382 3.796700 2.539879 3.070301 46 H 4.258918 7.389848 6.180192 2.647845 3.061402 47 H 4.432640 8.586486 6.758210 3.889009 2.512479 48 H 3.076706 7.833365 5.640778 3.742868 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.726904 2.457380 0.000000 39 H 6.291867 4.957346 4.303482 0.000000 40 H 4.747490 4.298105 4.956559 2.472107 0.000000 41 H 8.219260 8.790058 10.064971 7.332753 5.455361 42 H 11.095136 12.212090 13.878716 11.571449 9.507746 43 H 9.719468 11.124042 13.085632 11.529173 9.238635 44 H 5.985773 7.000202 8.945381 8.242360 6.075956 45 H 4.836377 5.447374 7.241164 6.598929 4.561335 46 H 5.816677 6.899125 8.475733 6.380763 4.040682 47 H 5.393028 7.007440 8.908431 7.556036 5.157842 48 H 6.714299 8.125843 9.936778 8.085767 5.700224 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518486 0.000000 44 H 4.475714 5.984671 4.538837 0.000000 45 H 4.538501 7.176814 6.087542 1.771950 0.000000 46 H 3.518052 6.435959 6.082674 4.762077 4.411337 47 H 4.911892 6.909359 6.005879 4.906861 4.853023 48 H 3.563923 5.172116 4.573721 4.424106 4.756262 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319098 0.0729729 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4756830855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4332268526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000069 -0.000011 0.000004 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1364 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2932 913. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000329 0.000001977 0.000001349 2 9 0.000000280 0.000001948 0.000001293 3 9 -0.000001582 -0.000000546 -0.000000687 4 8 -0.000000430 -0.000000381 -0.000000268 5 7 0.000001482 -0.000000284 -0.000000121 6 7 0.000001626 -0.000001373 -0.000000338 7 7 0.000001976 -0.000001261 -0.000000663 8 7 -0.000000317 0.000000445 0.000000064 9 7 -0.000000369 -0.000002953 -0.000002132 10 6 0.000002134 -0.000001697 -0.000000445 11 6 0.000001751 -0.000000522 0.000000264 12 6 0.000001022 0.000000260 0.000000527 13 6 -0.000000114 0.000000440 0.000000251 14 6 -0.000000442 0.000001215 0.000000522 15 6 -0.000001642 0.000001347 0.000000529 16 6 -0.000000350 0.000000943 0.000000512 17 6 0.000000184 0.000001281 0.000000969 18 6 -0.000000034 0.000000388 0.000000382 19 6 0.000000110 -0.000002597 -0.000001501 20 6 -0.000000081 -0.000000335 -0.000000364 21 6 0.000000470 -0.000000413 -0.000000161 22 6 0.000000426 -0.000001063 -0.000000554 23 6 0.000000085 -0.000001887 -0.000001211 24 6 -0.000000665 -0.000001652 -0.000001133 25 6 -0.000000657 -0.000000942 -0.000000671 26 6 -0.000000199 0.000000442 0.000000299 27 6 -0.000000847 -0.000000032 -0.000000230 28 6 -0.000001330 0.000000167 -0.000000226 29 6 -0.000000744 0.000000729 0.000000407 30 6 -0.000000152 0.000001336 0.000000653 31 6 -0.000000150 0.000001198 0.000000552 32 1 0.000002373 -0.000002434 -0.000001013 33 1 0.000001875 -0.000000032 0.000000454 34 1 -0.000000464 -0.000000290 -0.000000303 35 1 -0.000000280 0.000001772 0.000001091 36 1 0.000000412 0.000001474 0.000001018 37 1 0.000000959 0.000000154 0.000000324 38 1 0.000000865 -0.000001115 -0.000000516 39 1 -0.000000986 -0.000002215 -0.000001617 40 1 -0.000000970 -0.000000949 -0.000000813 41 1 -0.000001145 -0.000000578 -0.000000615 42 1 -0.000001007 0.000000767 0.000000331 43 1 -0.000000084 0.000001881 0.000001198 44 1 0.000001456 0.000000899 0.000000865 45 1 0.000001264 0.000000241 0.000000417 46 1 -0.000002068 0.000000801 0.000000017 47 1 -0.000002075 0.000001908 0.000000789 48 1 -0.000001893 0.000001539 0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002953 RMS 0.000001082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000349 RMS 0.000000067 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 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 DE= -4.77D-11 DEPred=-1.77D-10 R= 2.70D-01 Trust test= 2.70D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00040 0.00166 0.00250 0.00455 Eigenvalues --- 0.00492 0.00646 0.00747 0.00876 0.01076 Eigenvalues --- 0.01181 0.01342 0.01506 0.01627 0.01676 Eigenvalues --- 0.01816 0.01882 0.01947 0.01990 0.02093 Eigenvalues --- 0.02108 0.02156 0.02191 0.02254 0.02333 Eigenvalues --- 0.02355 0.02446 0.02453 0.02520 0.02793 Eigenvalues --- 0.02932 0.03001 0.03292 0.03449 0.04075 Eigenvalues --- 0.04545 0.04667 0.04685 0.04830 0.05153 Eigenvalues --- 0.05393 0.05560 0.05608 0.06250 0.06705 Eigenvalues --- 0.07266 0.07827 0.08229 0.08427 0.09584 Eigenvalues --- 0.10717 0.11389 0.11951 0.12233 0.12880 Eigenvalues --- 0.13242 0.14128 0.14284 0.14657 0.14748 Eigenvalues --- 0.15068 0.15085 0.15310 0.15790 0.15883 Eigenvalues --- 0.16016 0.16677 0.16993 0.17739 0.18664 Eigenvalues --- 0.19576 0.20204 0.20637 0.20899 0.21463 Eigenvalues --- 0.21745 0.22165 0.22713 0.22929 0.23090 Eigenvalues --- 0.23342 0.23757 0.24467 0.25078 0.25664 Eigenvalues --- 0.27070 0.27664 0.28101 0.28848 0.29468 Eigenvalues --- 0.29860 0.30745 0.31525 0.32997 0.33249 Eigenvalues --- 0.33451 0.33784 0.34338 0.34377 0.34646 Eigenvalues --- 0.34897 0.35047 0.35189 0.35442 0.35599 Eigenvalues --- 0.35739 0.35795 0.35825 0.36169 0.36289 Eigenvalues --- 0.36329 0.36830 0.36923 0.37747 0.38613 Eigenvalues --- 0.40202 0.40319 0.41459 0.42180 0.42753 Eigenvalues --- 0.43920 0.44498 0.44943 0.46103 0.47337 Eigenvalues --- 0.47351 0.48240 0.48595 0.49025 0.50110 Eigenvalues --- 0.50362 0.50876 0.51408 0.52802 0.57426 Eigenvalues --- 0.59203 0.62057 1.23869 Eigenvalue 1 is 1.66D-08 Eigenvector: D60 D61 D57 D54 D58 1 -0.29942 -0.29019 -0.27705 -0.27312 -0.26782 D55 D62 D59 D56 D65 1 -0.26389 -0.26247 -0.24009 -0.23616 -0.17008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 252 251 250 249 248 RFO step: Lambda=-3.15558472D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.36566 0.05901 0.55735 0.01059 0.00739 Iteration 1 RMS(Cart)= 0.00008282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00001 0.00001 3.27539 R2 3.24657 0.00000 0.00000 -0.00001 -0.00001 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55558 R8 2.54012 0.00000 0.00000 -0.00001 -0.00001 2.54011 R9 2.73569 0.00000 0.00000 -0.00001 -0.00001 2.73568 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00001 0.00001 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46222 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00001 0.00001 2.84685 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 -0.00001 -0.00001 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 -0.00001 -0.00001 2.71257 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64504 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 -0.00001 -0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 -0.00001 -0.00001 1.56332 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91280 A4 2.11300 0.00000 0.00000 -0.00001 -0.00001 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 -0.00001 -0.00001 1.78837 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78571 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00002 0.00002 1.95451 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 -0.00002 -0.00002 1.91786 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00001 0.00001 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 -0.00001 -0.00001 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90809 A26 1.92754 0.00000 0.00000 0.00001 0.00001 1.92755 A27 1.94413 0.00000 0.00000 0.00001 0.00001 1.94414 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 -0.00001 -0.00001 1.91482 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 -0.00001 -0.00001 1.88994 A33 1.92286 0.00000 0.00000 0.00001 0.00001 1.92286 A34 1.92530 0.00000 0.00000 -0.00001 -0.00001 1.92529 A35 1.92877 0.00000 0.00000 0.00001 0.00001 1.92878 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 -0.00001 -0.00001 2.14639 A41 2.15192 0.00000 0.00000 0.00001 0.00001 2.15193 A42 1.92595 0.00000 0.00000 0.00001 0.00001 1.92597 A43 2.10973 0.00000 0.00000 -0.00002 -0.00002 2.10971 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 -0.00001 -0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10634 A64 2.08526 0.00000 0.00000 0.00001 0.00001 2.08527 A65 2.09157 0.00000 0.00000 -0.00001 -0.00001 2.09156 A66 2.09925 0.00000 0.00000 0.00001 0.00001 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00001 0.00001 2.08885 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10129 A72 2.06890 0.00000 0.00000 -0.00001 -0.00001 2.06889 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 -0.00001 -0.00001 0.00025 D2 3.12761 0.00000 0.00000 -0.00003 -0.00003 3.12759 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00003 0.00003 1.26451 D6 -0.84895 0.00000 0.00000 0.00003 0.00003 -0.84892 D7 -2.94999 0.00000 0.00000 0.00002 0.00002 -2.94997 D8 0.00508 0.00000 0.00000 -0.00002 -0.00002 0.00506 D9 3.08667 0.00000 0.00000 0.00003 0.00003 3.08670 D10 -0.00608 0.00000 0.00000 0.00002 0.00002 -0.00606 D11 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D12 -3.08132 0.00000 0.00000 -0.00003 -0.00003 -3.08135 D13 0.06781 0.00000 0.00000 -0.00004 -0.00004 0.06776 D14 -1.58259 0.00000 0.00000 -0.00001 -0.00001 -1.58260 D15 2.55897 0.00000 0.00000 -0.00002 -0.00002 2.55895 D16 0.51527 0.00000 0.00000 -0.00002 -0.00002 0.51525 D17 1.48601 0.00000 0.00000 0.00005 0.00005 1.48606 D18 -0.65562 0.00000 0.00000 0.00004 0.00004 -0.65558 D19 -2.69931 0.00000 0.00000 0.00004 0.00004 -2.69928 D20 -0.00262 0.00000 0.00000 0.00001 0.00001 -0.00261 D21 3.13199 0.00000 0.00000 0.00002 0.00002 3.13201 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 -0.00001 -3.13534 D24 0.00412 0.00000 0.00000 -0.00001 -0.00001 0.00411 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00001 0.00001 -0.00852 D27 -3.13583 0.00000 0.00000 0.00003 0.00003 -3.13581 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 -0.00002 -0.00002 -3.13632 D30 0.95272 0.00000 0.00000 0.00003 0.00003 0.95275 D31 3.07485 0.00000 0.00000 0.00003 0.00003 3.07488 D32 -1.09202 0.00000 0.00000 0.00004 0.00004 -1.09199 D33 3.07681 0.00000 0.00000 0.00004 0.00004 3.07685 D34 -1.08424 0.00000 0.00000 0.00004 0.00004 -1.08420 D35 1.03207 0.00000 0.00000 0.00005 0.00005 1.03211 D36 -1.11122 0.00000 0.00000 0.00003 0.00003 -1.11120 D37 1.01091 0.00000 0.00000 0.00003 0.00003 1.01094 D38 3.12722 0.00000 0.00000 0.00004 0.00004 3.12725 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 -0.00001 -0.00001 1.08945 D41 -3.13060 0.00000 0.00000 -0.00001 -0.00001 -3.13061 D42 3.12830 0.00000 0.00000 -0.00001 -0.00001 3.12828 D43 -1.02310 0.00000 0.00000 -0.00002 -0.00002 -1.02312 D44 1.04003 0.00000 0.00000 -0.00002 -0.00002 1.04001 D45 1.02373 0.00000 0.00000 -0.00001 -0.00001 1.02372 D46 -3.12767 0.00000 0.00000 -0.00001 -0.00001 -3.12768 D47 -1.06454 0.00000 0.00000 -0.00002 -0.00002 -1.06456 D48 -0.02879 0.00000 0.00000 -0.00004 -0.00004 -0.02883 D49 -3.13850 0.00000 0.00000 -0.00002 -0.00002 -3.13852 D50 2.04345 0.00000 0.00000 -0.00004 -0.00004 2.04341 D51 -1.06626 0.00000 0.00000 -0.00002 -0.00002 -1.06627 D52 -2.13104 0.00000 0.00000 -0.00004 -0.00004 -2.13108 D53 1.04244 0.00000 0.00000 -0.00002 -0.00002 1.04242 D54 1.00705 0.00000 0.00000 0.00004 0.00004 1.00709 D55 3.10352 0.00000 0.00000 0.00003 0.00003 3.10355 D56 -1.08916 0.00000 0.00000 0.00003 0.00003 -1.08913 D57 -1.13154 0.00000 0.00000 0.00003 0.00003 -1.13150 D58 0.96493 0.00000 0.00000 0.00003 0.00003 0.96496 D59 3.05543 0.00000 0.00000 0.00002 0.00002 3.05546 D60 3.08502 0.00000 0.00000 0.00005 0.00005 3.08507 D61 -1.10170 0.00000 0.00000 0.00004 0.00004 -1.10166 D62 0.98880 0.00000 0.00000 0.00004 0.00004 0.98884 D63 2.36967 0.00000 0.00000 0.00001 0.00001 2.36969 D64 -0.78751 0.00000 0.00000 -0.00001 -0.00001 -0.78752 D65 -1.76457 0.00000 0.00000 0.00002 0.00002 -1.76455 D66 1.36143 0.00000 0.00000 0.00000 0.00000 1.36143 D67 0.30965 0.00000 0.00000 0.00001 0.00001 0.30966 D68 -2.84754 0.00000 0.00000 -0.00001 -0.00001 -2.84755 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00002 0.00002 3.13765 D71 3.10445 0.00000 0.00000 0.00001 0.00001 3.10445 D72 -0.02644 0.00000 0.00000 0.00003 0.00002 -0.02642 D73 2.83196 0.00000 0.00000 0.00004 0.00005 2.83201 D74 -0.30742 0.00000 0.00000 0.00001 0.00002 -0.30740 D75 -0.32082 0.00000 0.00000 0.00002 0.00003 -0.32080 D76 2.82298 0.00000 0.00001 -0.00001 0.00000 2.82298 D77 3.13259 0.00000 0.00000 -0.00001 -0.00001 3.13258 D78 -0.02753 0.00000 0.00000 -0.00004 -0.00004 -0.02757 D79 -0.01120 0.00000 0.00000 0.00002 0.00002 -0.01119 D80 3.11186 0.00000 0.00000 -0.00001 -0.00001 3.11185 D81 -3.13623 0.00000 0.00000 0.00003 0.00003 -3.13620 D82 -0.00116 0.00000 0.00000 0.00003 0.00003 -0.00113 D83 0.00753 0.00000 0.00000 0.00001 0.00001 0.00754 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 -0.00002 -0.00002 0.00726 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00002 0.00002 0.01592 D89 3.13797 0.00000 0.00000 0.00001 0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00001 0.00001 0.00040 D91 0.00602 0.00000 0.00000 -0.00001 -0.00001 0.00602 D92 -3.13155 0.00000 0.00000 -0.00001 -0.00001 -3.13156 D93 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00001 0.00001 -0.00400 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D98 -3.13507 0.00000 0.00000 -0.00002 -0.00002 -3.13508 D99 3.13840 0.00000 0.00000 -0.00001 -0.00001 3.13839 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00334 D101 -3.10966 0.00000 0.00000 0.00000 0.00001 -3.10965 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00176 0.00000 0.00000 -0.00002 -0.00002 0.00174 D104 3.13862 0.00000 0.00000 -0.00003 -0.00003 3.13860 D105 -0.02214 0.00000 0.00000 0.00001 0.00001 -0.02213 D106 3.10873 0.00000 0.00000 -0.00001 -0.00001 3.10871 D107 -3.13280 0.00000 0.00000 0.00003 0.00003 -3.13277 D108 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00192 D109 3.13917 0.00000 0.00000 0.00001 0.00001 3.13918 D110 -0.00044 0.00000 0.00000 0.00001 0.00001 -0.00043 D111 0.00233 0.00000 0.00000 0.00002 0.00002 0.00235 D112 -3.13727 0.00000 0.00000 0.00002 0.00002 -3.13725 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 -0.00001 -0.00001 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D116 3.14022 0.00000 0.00000 -0.00001 -0.00001 3.14021 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 -0.00001 -0.00001 3.13175 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 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 0.000407 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-1.680698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992874 7.927858 6.677343 2 9 0 -2.006900 10.812433 2.835656 3 9 0 2.412146 9.469386 -0.000047 4 8 0 1.072997 8.393444 4.471283 5 7 0 1.117312 11.169816 5.084354 6 7 0 2.151922 10.906682 5.914542 7 7 0 2.699562 12.551106 4.462213 8 7 0 -0.511388 7.358229 6.486267 9 7 0 3.789620 4.281377 11.978479 10 6 0 3.071577 11.759534 5.502935 11 6 0 1.463968 12.145511 4.227242 12 6 0 -0.104799 10.396223 5.145325 13 6 0 -0.064442 9.169084 4.193476 14 6 0 -1.365193 8.319573 4.372230 15 6 0 -1.373862 7.104368 3.433611 16 6 0 -1.499375 7.859427 5.800432 17 6 0 -2.209249 7.235740 8.040592 18 6 0 -0.890950 7.007119 7.765369 19 6 0 2.997701 4.743821 11.268349 20 6 0 0.109654 6.428890 8.681401 21 6 0 -0.108437 6.398297 10.064225 22 6 0 0.832747 5.843353 10.916340 23 6 0 2.017401 5.315860 10.389572 24 6 0 2.251175 5.348657 9.010487 25 6 0 1.300537 5.902454 8.167322 26 6 0 0.062534 9.652413 2.751389 27 6 0 1.188063 9.325462 1.997184 28 6 0 1.313356 9.799663 0.701609 29 6 0 0.353063 10.600254 0.105822 30 6 0 -0.775475 10.932603 0.846865 31 6 0 -0.899164 10.457791 2.141302 32 1 0 4.042702 11.816880 5.973930 33 1 0 0.794389 12.524927 3.468864 34 1 0 0.904588 7.946455 5.320427 35 1 0 -2.219766 8.957208 4.135943 36 1 0 -2.757776 7.022134 8.945804 37 1 0 -1.011582 6.825458 10.485863 38 1 0 0.658147 5.825147 11.985891 39 1 0 3.169858 4.940112 8.605362 40 1 0 1.475371 5.924166 7.098171 41 1 0 1.961367 8.705437 2.430202 42 1 0 0.485578 10.953776 -0.909412 43 1 0 -1.558780 11.555894 0.432539 44 1 0 -0.946156 11.045231 4.900764 45 1 0 -0.210131 10.061529 6.177639 46 1 0 -0.494750 6.482362 3.614736 47 1 0 -2.270525 6.503101 3.600032 48 1 0 -1.365123 7.426765 2.390033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904230 0.000000 3 F 8.728006 5.419682 0.000000 4 O 4.649170 4.244120 4.789965 0.000000 5 N 5.471886 3.865885 5.515359 2.843600 0.000000 6 N 5.993679 5.175347 6.092282 3.092481 1.352357 7 N 7.660617 5.274416 5.430595 4.464521 2.190556 8 N 2.553187 5.243571 7.421340 2.764436 4.375639 9 N 9.348855 12.643003 13.126231 8.980374 10.105482 10 C 7.269012 5.813975 5.996869 4.048356 2.083777 11 C 6.607196 3.969954 5.092215 3.780267 1.344170 12 C 4.096448 3.020892 5.802490 2.419227 1.447660 13 C 4.035586 2.883992 4.879477 1.404480 2.488601 14 C 2.848918 2.997866 5.891279 2.441319 3.846276 15 C 3.717679 3.808941 5.631800 2.953913 5.045668 16 C 1.733262 4.215178 7.178963 2.944301 4.280011 17 C 1.718006 6.318626 9.539304 4.985317 5.939891 18 C 2.539615 6.326755 8.790613 4.077988 5.343127 19 C 8.191607 11.531886 12.233175 7.951373 9.114333 20 C 3.986081 7.607101 9.482279 4.744744 6.035769 21 C 4.704308 8.679918 10.820097 6.054535 7.004925 22 C 6.078621 9.902161 11.610776 6.935376 7.903432 23 C 6.760625 10.171970 11.196061 6.737178 7.951371 24 C 6.292527 9.279687 9.909392 5.591351 7.112388 25 C 4.975508 7.967038 8.981347 4.462904 6.106011 26 C 5.265238 2.373880 3.622785 2.358829 2.976204 27 C 6.429418 3.622418 2.346918 2.646330 3.596841 28 C 7.599781 4.074796 1.344895 4.030591 4.596108 29 C 7.843589 3.614753 2.351572 4.944246 5.068950 30 C 6.923859 2.342251 3.608211 4.795893 4.647067 31 C 5.599987 1.354614 4.065352 3.685073 3.637954 32 H 8.069611 6.888786 6.622526 4.774621 3.125371 33 H 6.765408 3.343772 4.897633 4.260471 2.133170 34 H 4.126958 4.781703 5.735807 0.974272 3.238987 35 H 2.848855 2.275503 6.230838 3.357465 4.114755 36 H 2.453879 7.229391 10.618163 6.047864 6.865157 37 H 4.432339 8.684025 11.343129 6.555854 7.251340 38 H 6.777318 10.756501 12.649890 7.952207 8.741141 39 H 7.114995 9.724839 9.754051 5.780393 7.444438 40 H 4.914987 7.361413 7.989420 3.627641 5.630321 41 H 6.571708 4.511205 2.587069 2.247789 3.718887 42 H 8.877762 4.500885 2.596541 5.987674 6.030837 43 H 7.363209 2.555097 4.506540 5.765310 5.380512 44 H 4.130775 2.333247 6.146497 3.360567 2.075362 45 H 3.542022 3.867956 6.737267 2.709349 2.045893 46 H 4.208283 4.652212 5.517156 2.616054 5.170178 47 H 3.467213 4.384531 6.609601 3.938480 5.954736 48 H 4.613209 3.474652 4.914523 3.348209 5.237584 6 7 8 9 10 6 N 0.000000 7 N 2.261261 0.000000 8 N 4.473433 6.432182 0.000000 9 N 9.129515 11.228129 7.624308 0.000000 10 C 1.320054 1.359442 5.759866 9.918219 0.000000 11 C 2.203398 1.321519 5.650070 11.284278 2.088248 12 C 2.438248 3.602028 3.345571 9.962420 3.475034 13 C 3.300543 4.376073 2.955646 9.967434 4.273141 14 C 4.630546 5.868237 2.474331 10.036639 5.726845 15 C 5.748370 6.878791 3.182297 10.375239 6.761257 16 C 4.757179 6.436906 1.302953 8.885053 6.016056 17 C 6.084054 8.071823 2.305138 7.760260 7.402130 18 C 5.281214 7.385012 1.379655 6.862048 6.588298 19 C 8.207280 10.361760 6.482063 1.159860 9.081061 20 C 5.645971 7.873417 2.463327 5.387456 6.876874 21 C 6.531051 8.782053 3.726342 4.831207 7.724034 22 C 7.238473 9.493929 4.871047 3.508704 8.325773 23 C 7.162491 9.378044 5.079551 2.595291 8.155454 24 C 6.362890 8.530130 4.247567 3.509255 7.353592 25 C 5.553573 7.738842 2.868501 4.832012 6.673899 26 C 3.993027 4.275892 4.420631 11.308332 4.589695 27 C 4.333010 4.331948 5.187485 11.482035 4.665042 28 C 5.394753 4.861497 6.538544 12.796529 5.475872 29 C 6.088597 5.318836 7.208889 13.881574 6.153298 30 C 5.852494 5.269363 6.681972 13.747426 6.096115 31 C 4.873188 4.766490 5.351296 12.526086 5.363011 32 H 2.099295 2.151371 6.393887 9.638592 1.080837 33 H 3.231556 2.148747 6.124095 12.220518 3.147834 34 H 3.266765 5.016101 1.926183 8.129321 4.389615 35 H 5.106419 6.101012 3.316521 10.930759 6.141661 36 H 6.955817 8.969652 3.347916 7.718631 8.263030 37 H 6.896457 9.101648 4.065810 5.634873 8.114608 38 H 8.056962 10.296195 5.827866 3.491332 9.114292 39 H 6.623946 8.678369 4.887682 3.492270 7.492612 40 H 5.165672 7.236246 2.525505 5.645520 6.256530 41 H 4.125824 4.411709 4.937727 10.681030 4.472333 42 H 7.024619 6.025575 8.283596 14.884063 6.960951 43 H 6.651552 5.946613 7.440769 14.657173 6.869541 44 H 3.262672 3.968785 4.036933 10.875263 4.124926 45 H 2.522458 4.196069 2.737487 9.113611 3.756068 46 H 5.645226 6.910246 3.002184 9.651546 6.643231 47 H 6.656314 7.875500 3.486569 10.576379 7.732346 48 H 6.074668 6.861084 4.184817 11.331511 6.938829 11 12 13 14 15 11 C 0.000000 12 C 2.522680 0.000000 13 C 3.346087 1.553550 0.000000 14 C 4.760565 2.549263 1.563833 0.000000 15 C 5.839200 3.921326 2.560279 1.535515 0.000000 16 C 5.443055 2.968053 2.521218 1.506486 2.487511 17 C 7.220804 4.774927 4.810230 3.917142 4.683952 18 C 6.668362 4.355306 4.256246 3.668901 4.359678 19 C 10.330273 8.891939 8.888954 8.909393 9.277169 20 C 7.372480 5.318793 5.261221 4.931410 5.495125 21 C 8.341061 6.338691 6.491910 6.137552 6.787112 22 C 9.211931 7.410278 7.553962 7.334028 7.902564 23 C 9.215462 7.603680 7.587689 7.528123 7.942596 24 C 8.348434 6.779971 6.569730 6.589225 6.879314 25 C 7.384220 5.594765 5.322170 5.229847 5.568216 26 C 3.218337 2.512406 1.526219 2.538109 3.003530 27 C 3.605823 3.567746 2.533164 3.629294 3.682396 28 C 4.237426 4.702517 3.806454 4.778991 4.685039 29 C 4.539606 5.064371 4.351031 5.133824 5.126175 30 C 4.232399 4.383409 3.849074 4.427629 4.658831 31 C 3.575463 3.107887 2.562995 3.125093 3.625031 32 H 3.131899 4.461683 5.200912 6.636410 7.615784 33 H 1.080476 2.854898 3.538974 4.812990 5.838237 34 H 4.374932 2.655351 1.924542 2.488011 3.075796 35 H 4.872731 2.750036 2.166477 1.092111 2.154494 36 H 8.144750 5.732923 5.869248 4.953808 5.683860 37 H 8.579141 6.487986 6.781135 6.303485 7.067057 38 H 10.039572 8.262576 8.510335 8.263407 8.882960 39 H 8.602080 7.243230 6.914452 7.064478 7.216399 40 H 6.851825 5.129312 4.619283 4.608420 4.789573 41 H 3.912911 3.807846 2.725437 3.871223 3.833275 42 H 5.363086 6.108949 5.433886 6.185477 6.094039 43 H 4.887169 5.066484 4.698357 5.102198 5.371845 44 H 2.733669 1.090369 2.190344 2.807873 4.226804 45 H 3.309023 1.090315 2.180502 2.761898 4.198662 46 H 6.023537 4.220553 2.781830 2.169519 1.092033 47 H 6.795338 4.715369 3.510903 2.171517 1.092348 48 H 5.800488 4.242373 2.824863 2.173985 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431300 0.000000 18 C 2.226564 1.365989 0.000000 19 C 7.734908 6.613653 5.702192 0.000000 20 C 3.596581 2.537510 1.474677 4.227596 0.000000 21 C 4.716942 3.034768 2.503544 3.719583 1.400251 22 C 5.972927 4.411622 3.775460 2.453550 2.420882 23 C 6.316459 5.202713 4.266768 1.435431 2.792165 24 C 5.538505 4.939348 3.764806 2.453786 2.421015 25 C 4.155889 3.756635 2.486859 3.720102 1.399862 26 C 3.866655 6.243154 5.748627 10.259049 6.749694 27 C 4.882241 7.240956 6.555072 10.498605 7.364228 28 C 6.137912 8.534817 7.909107 11.834464 8.745747 29 C 6.585761 8.991438 8.551424 12.879981 9.539396 30 C 5.874204 8.214147 7.955405 12.694298 9.080025 31 C 4.527801 6.848325 6.598283 11.451550 7.747429 32 H 6.812206 8.021523 7.119268 8.896688 7.199285 33 H 5.697759 7.609075 7.193506 11.235308 8.049911 34 H 2.452961 4.195283 3.175540 7.072182 3.772409 35 H 2.120050 4.267300 4.329126 9.790087 5.699104 36 H 3.489699 1.079778 2.208776 6.611387 2.940069 37 H 4.822893 2.753559 2.729220 4.584741 2.161139 38 H 6.859526 5.077118 4.648609 2.675378 3.403676 39 H 6.179949 5.875684 4.633387 2.675755 3.403982 40 H 3.778687 4.023035 2.686525 4.593591 2.150941 41 H 4.904174 7.143565 6.283630 9.740700 6.905722 42 H 7.650951 10.059247 9.629266 13.898639 10.611297 43 H 6.517797 8.773215 8.654927 13.586046 9.854622 44 H 3.356308 5.095698 4.951299 9.788152 6.059584 45 H 2.579475 3.930922 3.509106 8.030164 4.423478 46 H 2.771794 4.805755 4.202392 8.590548 5.102867 47 H 2.697416 4.501009 4.416706 9.468493 5.611691 48 H 3.440355 5.716455 5.412503 10.249728 6.538504 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407636 1.399693 0.000000 24 C 2.789243 2.426713 1.399143 0.000000 25 C 2.414396 2.789161 2.407568 1.386121 0.000000 26 C 8.006002 9.042598 8.998280 7.904984 6.702774 27 C 8.679076 9.581371 9.337927 8.132134 7.056928 28 C 10.062274 10.964675 10.698448 9.472508 8.421714 29 C 10.818467 11.820554 11.681197 10.510717 9.378423 30 C 10.293911 11.396542 11.419774 10.343394 9.121476 31 C 8.937419 10.064484 10.147895 9.122149 7.867827 32 H 7.957607 8.391320 8.115602 7.366692 6.878291 33 H 9.047070 10.005488 10.067900 9.183173 8.135653 34 H 5.091821 5.978498 5.818472 4.709394 3.526972 35 H 6.793399 8.061496 8.385755 7.534729 6.162473 36 H 2.942625 4.261971 5.272396 5.281506 4.281311 37 H 1.084397 2.133399 3.385691 3.873404 3.401979 38 H 2.146847 1.083862 2.157587 3.408491 3.872998 39 H 3.873216 3.408600 2.157023 1.083981 2.147637 40 H 3.395692 3.872713 3.390745 2.142437 1.083569 41 H 8.239253 9.026619 8.651240 7.392707 6.419343 42 H 11.896468 12.887411 12.720048 11.529922 10.419555 43 H 11.021510 12.176314 12.282900 11.252855 9.998198 44 H 6.996935 8.149306 8.469675 7.717753 6.493550 45 H 5.341831 6.429299 6.724854 6.024468 4.851687 46 H 6.461595 7.448758 7.319155 6.159506 4.928020 47 H 6.816994 7.974580 8.117494 7.145036 5.828671 48 H 7.844121 8.946270 8.938122 7.824741 6.542656 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385309 0.000000 29 C 2.825214 2.428904 1.384944 0.000000 30 C 2.443023 2.785969 2.380729 1.390395 0.000000 31 C 1.394885 2.378961 2.720495 2.394065 1.384310 32 H 5.559805 5.492781 6.270237 7.037635 7.091092 33 H 3.049872 3.543642 3.918430 3.899896 3.445991 34 H 3.196765 3.609149 4.993490 5.876983 5.634932 35 H 2.758477 4.040198 4.998733 5.055781 4.099536 36 H 7.296801 8.316146 9.604975 10.031229 9.209457 37 H 8.304667 9.118450 10.487271 11.129088 10.480204 38 H 10.013928 10.597513 11.981699 12.807450 12.337719 39 H 8.132051 8.174767 9.462090 10.593098 10.567398 40 H 5.898343 6.137705 7.480758 8.486361 8.320432 41 H 2.146041 1.081634 2.145992 3.402898 3.867497 42 H 3.908194 3.404879 2.147693 1.083161 2.162224 43 H 3.410127 3.868863 3.377265 2.162207 1.083386 44 H 2.752674 3.992903 4.928462 4.987729 4.059054 45 H 3.461345 4.469110 5.690034 6.121631 5.430980 46 H 3.332440 3.678525 4.770748 5.476158 5.248292 47 H 4.010178 4.743066 5.666779 5.989941 5.425458 48 H 2.668762 3.205954 3.956724 4.270927 3.875558 31 32 33 34 35 31 C 0.000000 32 H 6.399859 0.000000 33 H 2.983889 4.162718 0.000000 34 H 4.434768 5.025437 4.939922 0.000000 35 H 2.823886 7.125618 4.717917 3.490876 0.000000 36 H 7.845982 8.835617 8.537885 5.235518 5.212364 37 H 9.101548 8.415321 9.218663 5.622284 6.806288 38 H 10.991022 9.137820 10.837221 6.999222 8.928263 39 H 9.422622 7.414596 9.463397 4.996033 8.072225 40 H 7.124797 6.525273 7.563442 2.752421 5.623894 41 H 3.367023 5.154712 4.126641 3.169580 4.522700 42 H 3.386793 7.796056 4.661886 6.930400 6.063066 43 H 2.135602 7.883637 3.961780 6.556500 4.572228 44 H 2.821688 5.160992 2.696170 3.633702 2.562591 45 H 4.113855 4.605360 3.796689 2.539872 3.070290 46 H 4.258943 7.389949 6.180271 2.647847 3.061405 47 H 4.432618 8.586529 6.758202 3.889007 2.512453 48 H 3.076704 7.833391 5.640800 3.742844 2.474040 36 37 38 39 40 36 H 0.000000 37 H 2.336591 0.000000 38 H 4.726885 2.457377 0.000000 39 H 6.291865 4.957344 4.303482 0.000000 40 H 4.747507 4.298107 4.956558 2.472099 0.000000 41 H 8.219300 8.790132 10.065071 7.332853 5.455419 42 H 11.095154 12.212158 13.878814 11.571536 9.507790 43 H 9.719478 11.124108 13.085725 11.529252 9.238674 44 H 5.985786 7.000293 8.945507 8.242458 6.075994 45 H 4.836441 5.447502 7.241315 6.599021 4.561367 46 H 5.816608 6.899073 8.475691 6.380770 4.040702 47 H 5.392967 7.007390 8.908388 7.556060 5.157895 48 H 6.714264 8.125825 9.936766 8.085779 5.700244 41 42 43 44 45 41 H 0.000000 42 H 4.287890 0.000000 43 H 4.950475 2.518488 0.000000 44 H 4.475713 5.984678 4.538846 0.000000 45 H 4.538466 7.176797 6.087541 1.771952 0.000000 46 H 3.518194 6.436032 6.082703 4.762080 4.411339 47 H 4.911995 6.909392 6.005857 4.906812 4.853009 48 H 3.564008 5.172160 4.573729 4.424093 4.756254 46 47 48 46 H 0.000000 47 H 1.775958 0.000000 48 H 1.774640 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319112 0.0729711 0.0655461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4667308604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4242748555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000046 0.000011 -0.000015 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 1829. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3637 3501. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 1829. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3045 2536. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738101 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 0.000002853 0.000001779 -0.000000763 2 9 -0.000000007 0.000001408 0.000000709 3 9 -0.000002747 0.000000505 -0.000000460 4 8 -0.000000905 0.000000766 -0.000000162 5 7 -0.000001654 -0.000001341 0.000003069 6 7 0.000003113 -0.000000823 -0.000003090 7 7 0.000003924 -0.000002279 0.000002460 8 7 0.000001078 -0.000000812 0.000002012 9 7 0.000000839 -0.000003531 -0.000001332 10 6 0.000004729 0.000000265 -0.000001613 11 6 0.000003059 -0.000000873 -0.000001931 12 6 -0.000003731 -0.000001576 0.000003100 13 6 0.000002212 -0.000000286 -0.000003501 14 6 -0.000000550 0.000000932 0.000003495 15 6 -0.000002011 0.000000990 -0.000000838 16 6 -0.000002533 0.000002652 -0.000000185 17 6 -0.000003417 0.000001604 0.000004658 18 6 0.000003032 0.000001784 -0.000006064 19 6 0.000000694 -0.000003141 -0.000000096 20 6 -0.000001899 -0.000001330 0.000000609 21 6 0.000001712 0.000001956 0.000000440 22 6 0.000001062 -0.000002915 -0.000000839 23 6 -0.000003487 -0.000000766 -0.000001575 24 6 -0.000001048 0.000000547 -0.000001874 25 6 0.000000717 -0.000001907 -0.000002845 26 6 -0.000001643 0.000002079 -0.000000645 27 6 -0.000001915 0.000000123 -0.000000294 28 6 0.000001842 -0.000002696 0.000001368 29 6 -0.000002258 0.000002664 -0.000001216 30 6 0.000000121 0.000001123 0.000000705 31 6 0.000000367 0.000001010 0.000002597 32 1 0.000002643 -0.000001742 -0.000000885 33 1 0.000001357 0.000000107 -0.000000083 34 1 0.000000156 -0.000001060 0.000001374 35 1 -0.000000043 0.000001817 0.000000572 36 1 0.000000360 0.000000752 0.000002468 37 1 0.000000484 -0.000000413 0.000000305 38 1 0.000001156 -0.000000657 -0.000000908 39 1 -0.000000598 -0.000002313 -0.000001897 40 1 -0.000001961 -0.000000978 -0.000000673 41 1 -0.000001717 -0.000001433 -0.000000480 42 1 -0.000001010 0.000000500 0.000000380 43 1 0.000000023 0.000001701 0.000000999 44 1 0.000002162 0.000000160 0.000001010 45 1 0.000000931 0.000001300 0.000000505 46 1 -0.000001730 0.000001162 -0.000000026 47 1 -0.000001943 0.000001528 0.000000338 48 1 -0.000001820 0.000001656 0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003856 RMS 0.000001036 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 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 DE= 8.16D-10 DEPred=-1.68D-11 R=-4.86D+01 Trust test=-4.86D+01 RLast= 2.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00181 0.00249 0.00309 0.00551 Eigenvalues --- 0.00689 0.00750 0.00782 0.00869 0.00996 Eigenvalues --- 0.01306 0.01557 0.01636 0.01695 0.01784 Eigenvalues --- 0.01888 0.01917 0.01929 0.02055 0.02087 Eigenvalues --- 0.02123 0.02190 0.02202 0.02265 0.02282 Eigenvalues --- 0.02368 0.02419 0.02481 0.02589 0.02783 Eigenvalues --- 0.02941 0.03002 0.03348 0.03770 0.04356 Eigenvalues --- 0.04474 0.04742 0.04843 0.05071 0.05344 Eigenvalues --- 0.05544 0.05570 0.06274 0.06528 0.06894 Eigenvalues --- 0.06981 0.07991 0.08083 0.08213 0.10187 Eigenvalues --- 0.10769 0.11688 0.12178 0.12538 0.13288 Eigenvalues --- 0.13682 0.14041 0.14273 0.14512 0.14973 Eigenvalues --- 0.15152 0.15317 0.15688 0.15818 0.15961 Eigenvalues --- 0.16383 0.17247 0.17797 0.18049 0.18733 Eigenvalues --- 0.19736 0.20260 0.20758 0.21030 0.21569 Eigenvalues --- 0.21700 0.22264 0.22439 0.22636 0.23095 Eigenvalues --- 0.23157 0.23752 0.24472 0.24727 0.25370 Eigenvalues --- 0.26973 0.27226 0.28368 0.28822 0.29523 Eigenvalues --- 0.29700 0.31363 0.31939 0.32391 0.33174 Eigenvalues --- 0.33747 0.33934 0.34352 0.34476 0.34568 Eigenvalues --- 0.34938 0.35234 0.35404 0.35551 0.35648 Eigenvalues --- 0.35666 0.35741 0.35855 0.36125 0.36174 Eigenvalues --- 0.36319 0.36799 0.37161 0.38320 0.38597 Eigenvalues --- 0.40382 0.41097 0.41413 0.42201 0.42535 Eigenvalues --- 0.43629 0.43947 0.45468 0.46120 0.46354 Eigenvalues --- 0.47080 0.48327 0.48998 0.49138 0.49599 Eigenvalues --- 0.50106 0.50572 0.51186 0.52117 0.57257 Eigenvalues --- 0.58092 0.63507 1.22088 Eigenvalue 1 is 7.53D-08 Eigenvector: D54 D55 D57 D32 D58 1 -0.23056 -0.22995 -0.22728 0.22687 -0.22667 D60 D61 D35 D31 D38 1 -0.22302 -0.22240 0.22123 0.21297 0.21171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 253 252 251 250 249 RFO step: Lambda=-5.12207898D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01160 0.15322 0.05193 0.75979 0.02346 Iteration 1 RMS(Cart)= 0.00008124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27539 0.00000 -0.00001 0.00000 -0.00001 3.27538 R2 3.24656 0.00000 0.00001 0.00000 0.00001 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54011 0.00000 0.00001 0.00000 0.00001 2.54012 R9 2.73568 0.00000 0.00001 0.00000 0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 -0.00001 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46222 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60717 0.00000 -0.00001 0.00000 -0.00001 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93578 0.00000 0.00001 0.00000 0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84685 0.00000 -0.00001 0.00000 -0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00001 0.00000 0.00001 2.58135 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71257 0.00000 0.00001 0.00000 0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64504 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00001 0.00000 0.00001 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56332 0.00000 0.00001 0.00000 0.00001 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11299 0.00000 0.00001 0.00000 0.00001 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78837 0.00000 0.00001 0.00000 0.00001 1.78838 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12276 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95451 0.00000 -0.00002 0.00000 -0.00001 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91786 0.00000 0.00002 0.00000 0.00002 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 -0.00001 0.00000 -0.00001 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00001 0.00000 0.00001 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00001 0.00000 0.00001 1.90810 A26 1.92755 0.00000 -0.00001 0.00000 -0.00001 1.92754 A27 1.94414 0.00000 -0.00001 0.00000 -0.00001 1.94413 A28 1.92663 0.00000 -0.00001 0.00000 -0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91482 0.00000 0.00001 0.00000 0.00001 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00001 0.00000 0.00001 1.88995 A33 1.92286 0.00000 -0.00001 0.00000 0.00000 1.92286 A34 1.92529 0.00000 0.00001 0.00000 0.00001 1.92530 A35 1.92878 0.00000 -0.00001 0.00000 -0.00001 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14639 0.00000 0.00001 0.00000 0.00001 2.14640 A41 2.15193 0.00000 -0.00001 0.00000 -0.00001 2.15192 A42 1.92597 0.00000 -0.00001 0.00000 -0.00002 1.92595 A43 2.10971 0.00000 0.00002 0.00000 0.00002 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99294 0.00000 0.00001 0.00000 0.00001 1.99295 A46 2.08176 0.00000 -0.00001 0.00000 -0.00001 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00001 0.00000 0.00001 2.11336 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 -0.00001 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 -0.00001 2.08526 A65 2.09156 0.00000 0.00001 0.00000 0.00001 2.09157 A66 2.09925 0.00000 -0.00001 0.00000 -0.00001 2.09924 A67 2.13975 0.00000 0.00001 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08885 0.00000 -0.00001 0.00000 -0.00001 2.08884 A71 2.10129 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06889 0.00000 0.00001 0.00000 0.00001 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00025 0.00000 0.00001 0.00000 0.00001 0.00026 D2 3.12759 0.00000 0.00003 0.00000 0.00003 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00001 -3.11309 D5 1.26451 0.00000 -0.00003 0.00001 -0.00002 1.26449 D6 -0.84892 0.00000 -0.00003 0.00001 -0.00002 -0.84894 D7 -2.94997 0.00000 -0.00002 0.00001 -0.00001 -2.94998 D8 0.00506 0.00000 0.00002 0.00000 0.00002 0.00508 D9 3.08670 0.00000 -0.00003 0.00000 -0.00003 3.08667 D10 -0.00606 0.00000 -0.00002 0.00000 -0.00002 -0.00608 D11 -3.14013 0.00000 -0.00001 0.00000 -0.00001 -3.14014 D12 -3.08135 0.00000 0.00003 0.00000 0.00003 -3.08132 D13 0.06776 0.00000 0.00004 0.00000 0.00004 0.06781 D14 -1.58260 0.00000 0.00001 0.00000 0.00001 -1.58259 D15 2.55895 0.00000 0.00002 0.00000 0.00002 2.55897 D16 0.51525 0.00000 0.00002 0.00000 0.00002 0.51527 D17 1.48606 0.00000 -0.00005 0.00000 -0.00005 1.48601 D18 -0.65558 0.00000 -0.00004 0.00000 -0.00004 -0.65561 D19 -2.69928 0.00000 -0.00003 0.00000 -0.00004 -2.69931 D20 -0.00261 0.00000 -0.00001 0.00000 -0.00001 -0.00262 D21 3.13201 0.00000 -0.00002 0.00000 -0.00002 3.13199 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00001 -3.13534 D24 0.00411 0.00000 0.00001 0.00000 0.00001 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00852 0.00000 -0.00001 0.00000 -0.00001 -0.00853 D27 -3.13581 0.00000 -0.00003 0.00000 -0.00003 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13632 0.00000 0.00002 0.00000 0.00002 -3.13630 D30 0.95275 0.00000 -0.00003 0.00000 -0.00003 0.95272 D31 3.07488 0.00000 -0.00003 0.00000 -0.00003 3.07485 D32 -1.09199 0.00000 -0.00004 0.00000 -0.00004 -1.09203 D33 3.07685 0.00000 -0.00004 0.00000 -0.00004 3.07681 D34 -1.08420 0.00000 -0.00004 0.00000 -0.00005 -1.08425 D35 1.03211 0.00000 -0.00005 -0.00001 -0.00005 1.03206 D36 -1.11120 0.00000 -0.00003 0.00000 -0.00003 -1.11123 D37 1.01094 0.00000 -0.00003 0.00000 -0.00003 1.01090 D38 3.12725 0.00000 -0.00004 0.00000 -0.00004 3.12721 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08945 0.00000 0.00001 0.00000 0.00001 1.08946 D41 -3.13061 0.00000 0.00001 0.00000 0.00001 -3.13060 D42 3.12828 0.00000 0.00001 0.00000 0.00001 3.12830 D43 -1.02312 0.00000 0.00002 0.00000 0.00002 -1.02310 D44 1.04001 0.00000 0.00002 0.00000 0.00002 1.04003 D45 1.02372 0.00000 0.00001 0.00000 0.00001 1.02373 D46 -3.12768 0.00000 0.00001 0.00000 0.00001 -3.12767 D47 -1.06456 0.00000 0.00002 0.00000 0.00002 -1.06454 D48 -0.02883 0.00000 0.00004 0.00000 0.00005 -0.02879 D49 -3.13852 0.00000 0.00002 0.00000 0.00002 -3.13850 D50 2.04341 0.00000 0.00004 0.00000 0.00004 2.04345 D51 -1.06627 0.00000 0.00002 0.00000 0.00002 -1.06626 D52 -2.13108 0.00000 0.00004 0.00000 0.00004 -2.13104 D53 1.04242 0.00000 0.00002 0.00000 0.00002 1.04243 D54 1.00709 0.00000 -0.00004 0.00000 -0.00003 1.00706 D55 3.10355 0.00000 -0.00003 0.00000 -0.00003 3.10353 D56 -1.08913 0.00000 -0.00003 0.00000 -0.00002 -1.08916 D57 -1.13150 0.00000 -0.00003 0.00001 -0.00003 -1.13153 D58 0.96496 0.00000 -0.00003 0.00000 -0.00002 0.96494 D59 3.05546 0.00000 -0.00002 0.00000 -0.00002 3.05544 D60 3.08507 0.00000 -0.00005 0.00000 -0.00004 3.08503 D61 -1.10166 0.00000 -0.00004 0.00000 -0.00004 -1.10169 D62 0.98884 0.00000 -0.00004 0.00000 -0.00003 0.98881 D63 2.36969 0.00000 -0.00001 -0.00001 -0.00002 2.36967 D64 -0.78752 0.00000 0.00001 -0.00001 0.00000 -0.78752 D65 -1.76455 0.00000 -0.00002 -0.00001 -0.00003 -1.76457 D66 1.36143 0.00000 0.00000 -0.00001 0.00000 1.36143 D67 0.30966 0.00000 -0.00001 -0.00001 -0.00002 0.30964 D68 -2.84755 0.00000 0.00001 -0.00001 0.00000 -2.84755 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13765 0.00000 -0.00002 0.00000 -0.00002 3.13764 D71 3.10445 0.00000 -0.00001 0.00000 -0.00001 3.10445 D72 -0.02642 0.00000 -0.00003 0.00000 -0.00003 -0.02644 D73 2.83201 0.00000 -0.00004 0.00000 -0.00004 2.83197 D74 -0.30740 0.00000 -0.00001 0.00000 -0.00002 -0.30741 D75 -0.32080 0.00000 -0.00002 0.00000 -0.00002 -0.32082 D76 2.82298 0.00000 0.00001 0.00000 0.00000 2.82299 D77 3.13258 0.00000 0.00001 0.00000 0.00001 3.13259 D78 -0.02757 0.00000 0.00004 0.00000 0.00004 -0.02753 D79 -0.01119 0.00000 -0.00002 0.00000 -0.00002 -0.01121 D80 3.11185 0.00000 0.00001 0.00000 0.00001 3.11186 D81 -3.13620 0.00000 -0.00003 0.00000 -0.00003 -3.13623 D82 -0.00113 0.00000 -0.00003 0.00000 -0.00003 -0.00116 D83 0.00754 0.00000 -0.00001 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00726 0.00000 0.00002 0.00000 0.00002 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00001 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01592 0.00000 -0.00002 0.00000 -0.00002 0.01590 D89 3.13798 0.00000 -0.00001 0.00000 -0.00001 3.13797 D90 0.00040 0.00000 -0.00001 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00001 0.00000 0.00000 0.00602 D92 -3.13156 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00400 0.00000 -0.00001 0.00000 -0.00002 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 -0.00001 3.14075 D97 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00001 D98 -3.13508 0.00000 0.00002 0.00000 0.00002 -3.13506 D99 3.13839 0.00000 0.00001 0.00000 0.00001 3.13840 D100 0.00334 0.00000 0.00000 0.00000 0.00001 0.00335 D101 -3.10965 0.00000 0.00000 -0.00001 -0.00001 -3.10966 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02720 D103 0.00174 0.00000 0.00002 0.00000 0.00002 0.00176 D104 3.13860 0.00000 0.00003 0.00000 0.00003 3.13863 D105 -0.02213 0.00000 -0.00001 0.00001 0.00000 -0.02213 D106 3.10871 0.00000 0.00001 0.00001 0.00001 3.10873 D107 -3.13277 0.00000 -0.00003 0.00000 -0.00003 -3.13280 D108 -0.00192 0.00000 -0.00001 0.00000 -0.00001 -0.00194 D109 3.13918 0.00000 -0.00001 0.00000 -0.00001 3.13917 D110 -0.00043 0.00000 -0.00001 0.00000 -0.00001 -0.00043 D111 0.00235 0.00000 -0.00002 0.00000 -0.00002 0.00233 D112 -3.13725 0.00000 -0.00002 0.00000 -0.00002 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00001 0.00000 0.00001 0.00063 D115 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14021 0.00000 0.00001 0.00000 0.00001 3.14022 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13175 0.00000 0.00001 0.00000 0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00874 0.00000 0.00001 0.00000 0.00001 -0.00873 D124 -3.13977 0.00000 -0.00001 0.00000 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000383 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-7.663451D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992906 7.927827 6.677303 2 9 0 -2.006905 10.812470 2.835684 3 9 0 2.412107 9.469360 -0.000046 4 8 0 1.072976 8.393432 4.471288 5 7 0 1.117309 11.169751 5.084444 6 7 0 2.151898 10.906567 5.914645 7 7 0 2.699642 12.550967 4.462334 8 7 0 -0.511424 7.358198 6.486225 9 7 0 3.789710 4.281580 11.978443 10 6 0 3.071601 11.759381 5.503061 11 6 0 1.464036 12.145424 4.227330 12 6 0 -0.104831 10.396188 5.145364 13 6 0 -0.064463 9.169070 4.193481 14 6 0 -1.365215 8.319550 4.372199 15 6 0 -1.373851 7.104364 3.433552 16 6 0 -1.499414 7.859392 5.800390 17 6 0 -2.209281 7.235725 8.040564 18 6 0 -0.890981 7.007104 7.765326 19 6 0 2.997767 4.743982 11.268313 20 6 0 0.109636 6.428904 8.681362 21 6 0 -0.108419 6.398371 10.064192 22 6 0 0.832787 5.843461 10.916304 23 6 0 2.017438 5.315971 10.389529 24 6 0 2.251186 5.348730 9.010437 25 6 0 1.300514 5.902467 8.167271 26 6 0 0.062516 9.652425 2.751405 27 6 0 1.188030 9.325443 1.997191 28 6 0 1.313332 9.799651 0.701621 29 6 0 0.353054 10.600275 0.105845 30 6 0 -0.775475 10.932639 0.846893 31 6 0 -0.899170 10.457824 2.141330 32 1 0 4.042716 11.816693 5.974082 33 1 0 0.794493 12.524868 3.468934 34 1 0 0.904567 7.946437 5.320431 35 1 0 -2.219785 8.957185 4.135897 36 1 0 -2.757799 7.022117 8.945784 37 1 0 -1.011565 6.825528 10.485833 38 1 0 0.658214 5.825294 11.985860 39 1 0 3.169871 4.940190 8.605309 40 1 0 1.475312 5.924137 7.098114 41 1 0 1.961306 8.705379 2.430199 42 1 0 0.485572 10.953797 -0.909388 43 1 0 -1.558771 11.555944 0.432570 44 1 0 -0.946159 11.045225 4.900783 45 1 0 -0.210207 10.061485 6.177670 46 1 0 -0.494718 6.482383 3.614664 47 1 0 -2.270496 6.503064 3.599953 48 1 0 -1.365117 7.426791 2.389984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904223 0.000000 3 F 8.727971 5.419684 0.000000 4 O 4.649159 4.244127 4.789961 0.000000 5 N 5.471850 3.865913 5.515421 2.843567 0.000000 6 N 5.993626 5.175374 6.092359 3.092443 1.352358 7 N 7.660588 5.274462 5.430636 4.464440 2.190561 8 N 2.553183 5.243559 7.421304 2.764417 4.375579 9 N 9.348855 12.642916 13.126121 8.980275 10.105239 10 C 7.268967 5.814014 5.996942 4.048292 2.083785 11 C 6.607179 3.969997 5.092235 3.780197 1.344173 12 C 4.096415 3.020894 5.802519 2.419223 1.447666 13 C 4.035571 2.884000 4.879471 1.404478 2.488599 14 C 2.848917 2.997881 5.891244 2.441322 3.846279 15 C 3.717708 3.808970 5.631721 2.953905 5.045661 16 C 1.733256 4.215174 7.178931 2.944300 4.279988 17 C 1.718009 6.318610 9.539275 4.985301 5.939816 18 C 2.539609 6.326726 8.790568 4.077955 5.343031 19 C 8.191606 11.531805 12.233074 7.951279 9.114102 20 C 3.986074 7.607059 9.482225 4.744693 6.035632 21 C 4.704308 8.679853 10.820024 6.054464 7.004739 22 C 6.078622 9.902087 11.610689 6.935291 7.903221 23 C 6.760618 10.171893 11.195967 6.737087 7.951157 24 C 6.292516 9.279621 9.909303 5.591266 7.112199 25 C 4.975495 7.966993 8.981283 4.462843 6.105872 26 C 5.265218 2.373881 3.622785 2.358833 2.976228 27 C 6.429386 3.622420 2.346920 2.646326 3.596888 28 C 7.599749 4.074801 1.344892 4.030586 4.596166 29 C 7.843563 3.614755 2.351570 4.944243 5.069007 30 C 6.923841 2.342253 3.608209 4.795893 4.647116 31 C 5.599970 1.354614 4.065354 3.685075 3.637987 32 H 8.069559 6.888826 6.622617 4.774564 3.125379 33 H 6.765413 3.343822 4.897614 4.260403 2.133173 34 H 4.126953 4.781714 5.735804 0.974274 3.238935 35 H 2.848866 2.275512 6.230793 3.357467 4.114777 36 H 2.453893 7.229380 10.618135 6.047847 6.865076 37 H 4.432345 8.683962 11.343061 6.555790 7.251164 38 H 6.777322 10.756417 12.649794 7.952116 8.740911 39 H 7.114984 9.724775 9.753959 5.780309 7.444254 40 H 4.914959 7.361382 7.989372 3.627603 5.630230 41 H 6.571659 4.511203 2.587079 2.247774 3.718935 42 H 8.877736 4.500887 2.596535 5.987670 6.030900 43 H 7.363196 2.555099 4.506535 5.765312 5.380565 44 H 4.130783 2.333236 6.146497 3.360562 2.075365 45 H 3.541969 3.867941 6.737307 2.709372 2.045897 46 H 4.208326 4.652222 5.517046 2.616023 5.170135 47 H 3.467262 4.384582 6.609514 3.938467 5.954738 48 H 4.613224 3.474675 4.914444 3.348212 5.237586 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473356 6.432101 0.000000 9 N 9.129214 11.227774 7.624290 0.000000 10 C 1.320055 1.359440 5.759782 9.917851 0.000000 11 C 2.203395 1.321520 5.650007 11.283996 2.088249 12 C 2.438259 3.602037 3.345536 9.962272 3.475048 13 C 3.300539 4.376047 2.955623 9.967339 4.273126 14 C 4.630538 5.868226 2.474321 10.036604 5.726833 15 C 5.748346 6.878751 3.182299 10.375242 6.761219 16 C 4.757143 6.436874 1.302955 8.885039 6.016020 17 C 6.083954 8.071745 2.305144 7.760268 7.402033 18 C 5.281093 7.384900 1.379648 6.862049 6.588173 19 C 8.206992 10.361431 6.482045 1.159860 9.080716 20 C 5.645797 7.873245 2.463317 5.387457 6.876686 21 C 6.530820 8.781826 3.726329 4.831208 7.723786 22 C 7.238210 9.493656 4.871030 3.508704 8.325478 23 C 7.162223 9.377751 5.079529 2.595296 8.155143 24 C 6.362652 8.529863 4.247543 3.509263 7.353312 25 C 5.553396 7.738648 2.868482 4.832018 6.673695 26 C 3.993053 4.275892 4.420607 11.308235 4.589713 27 C 4.333064 4.331963 5.187449 11.481930 4.665085 28 C 5.394820 4.861538 6.538507 12.796417 5.475937 29 C 6.088662 5.318897 7.208858 13.881466 6.153370 30 C 5.852546 5.269424 6.681947 13.747324 6.096179 31 C 4.873221 4.766524 5.351274 12.525988 5.363050 32 H 2.099299 2.151369 6.393798 9.638169 1.080838 33 H 3.231555 2.148748 6.124047 12.220265 3.147835 34 H 3.266695 5.016007 1.926169 8.129228 4.389525 35 H 5.106432 6.101032 3.316519 10.930730 6.141678 36 H 6.955708 8.969569 3.347922 7.718642 8.262923 37 H 6.896241 9.101442 4.065802 5.634874 8.114380 38 H 8.056679 10.295900 5.827850 3.491329 9.113973 39 H 6.623715 8.678092 4.887659 3.492278 7.492326 40 H 5.165557 7.236103 2.525482 5.645533 6.256388 41 H 4.125884 4.411718 4.937676 10.680919 4.472378 42 H 7.024692 6.025650 8.283564 14.883952 6.961036 43 H 6.651608 5.946692 7.440748 14.657073 6.869615 44 H 3.262682 3.968798 4.036928 10.875138 4.124942 45 H 2.522476 4.196084 2.737462 9.113485 3.756090 46 H 5.645166 6.910151 3.002198 9.651563 6.643145 47 H 6.656291 7.875475 3.486568 10.576398 7.732314 48 H 6.074659 6.861056 4.184816 11.331512 6.938808 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346062 1.553554 0.000000 14 C 4.760563 2.549270 1.563835 0.000000 15 C 5.839175 3.921329 2.560273 1.535516 0.000000 16 C 5.443034 2.968039 2.521210 1.506481 2.487520 17 C 7.220745 4.774874 4.810210 3.917145 4.683990 18 C 6.668272 4.355241 4.256208 3.668886 4.359689 19 C 10.330010 8.891797 8.888864 8.909360 9.277172 20 C 7.372340 5.318704 5.261169 4.931391 5.495133 21 C 8.340875 6.338566 6.491838 6.137528 6.787130 22 C 9.211709 7.410141 7.553879 7.333999 7.902576 23 C 9.215225 7.603545 7.587602 7.528087 7.942594 24 C 8.348219 6.779855 6.569650 6.589187 6.879302 25 C 7.384063 5.594680 5.322112 5.229817 5.568203 26 C 3.218330 2.512415 1.526217 2.538099 3.003513 27 C 3.605827 3.567770 2.533156 3.629262 3.682331 28 C 4.237450 4.702542 3.806447 4.778960 4.684973 29 C 4.539648 5.064392 4.351027 5.133803 5.126132 30 C 4.232447 4.383423 3.849073 4.427619 4.658814 31 C 3.575490 3.107892 2.562995 3.125090 3.625031 32 H 3.131900 4.461699 5.200901 6.636397 7.615743 33 H 1.080477 2.854905 3.538948 4.812996 5.838222 34 H 4.374856 2.655337 1.924544 2.488025 3.075807 35 H 4.872757 2.750052 2.166478 1.092111 2.154493 36 H 8.144689 5.732869 5.869229 4.953817 5.683905 37 H 8.578971 6.487865 6.781069 6.303467 7.067084 38 H 10.039331 8.262426 8.510245 8.263378 8.882977 39 H 8.601858 7.243121 6.914374 7.064439 7.216379 40 H 6.851710 5.129261 4.619241 4.608385 4.789539 41 H 3.912910 3.807871 2.725420 3.871172 3.833176 42 H 5.363137 6.108971 5.433881 6.185454 6.093990 43 H 4.887233 5.066498 4.698358 5.102194 5.371838 44 H 2.733681 1.090367 2.190347 2.807902 4.226828 45 H 3.309035 1.090314 2.180516 2.761902 4.198668 46 H 6.023463 4.220536 2.781804 2.169518 1.092033 47 H 6.795333 4.715380 3.510904 2.171524 1.092348 48 H 5.800469 4.242377 2.824861 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734895 6.613660 5.702193 0.000000 20 C 3.596573 2.537510 1.474677 4.227597 0.000000 21 C 4.716934 3.034774 2.503547 3.719584 1.400250 22 C 5.972916 4.411628 3.775461 2.453549 2.420880 23 C 6.316442 5.202715 4.266764 1.435437 2.792161 24 C 5.538486 4.939349 3.764800 2.453794 2.421013 25 C 4.155874 3.756634 2.486853 3.720109 1.399863 26 C 3.866640 6.243133 5.748590 10.258959 6.749644 27 C 4.882211 7.240926 6.555026 10.498507 7.364171 28 C 6.137882 8.534788 7.909061 11.834361 8.745690 29 C 6.585736 8.991414 8.551383 12.879882 9.539344 30 C 5.874186 8.214127 7.955368 12.694204 9.079975 31 C 4.527787 6.848304 6.598247 11.451459 7.747380 32 H 6.812166 8.021414 7.119134 8.896294 7.199080 33 H 5.697751 7.609041 7.193436 11.235075 8.049796 34 H 2.452970 4.195269 3.175507 7.072093 3.772357 35 H 2.120052 4.267313 4.329121 9.790061 5.699093 36 H 3.489709 1.079779 2.208781 6.611397 2.940068 37 H 4.822888 2.753566 2.729225 4.584741 2.161138 38 H 6.859516 5.077125 4.648611 2.675373 3.403673 39 H 6.179930 5.875686 4.633381 2.675763 3.403982 40 H 3.778663 4.023021 2.686509 4.593603 2.150938 41 H 4.904128 7.143520 6.283571 9.740594 6.905654 42 H 7.650924 10.059222 9.629224 13.898537 10.611243 43 H 6.517783 8.773199 8.654894 13.585955 9.854576 44 H 3.356324 5.095684 4.951269 9.788036 6.059529 45 H 2.579459 3.930851 3.509038 8.030043 4.423394 46 H 2.771816 4.805813 4.202422 8.590567 5.102895 47 H 2.697427 4.501062 4.416724 9.468512 5.611706 48 H 3.440356 5.716483 5.412508 10.249729 6.538510 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005932 9.042516 8.998194 7.904907 6.702719 27 C 8.679000 9.581283 9.337833 8.132046 7.056863 28 C 10.062198 10.964585 10.698352 9.472418 8.421648 29 C 10.818393 11.820467 11.681104 10.510632 9.378362 30 C 10.293841 11.396459 11.419686 10.343315 9.121420 31 C 8.937348 10.064402 10.147809 9.122072 7.867773 32 H 7.957333 8.390989 8.115252 7.366382 6.878068 33 H 9.046914 10.005298 10.067692 9.182983 8.135517 34 H 5.091750 5.978415 5.818383 4.709310 3.526909 35 H 6.793385 8.061476 8.385726 7.534698 6.162450 36 H 2.942636 4.261981 5.272401 5.281508 4.281308 37 H 1.084397 2.133400 3.385690 3.873405 3.401982 38 H 2.146847 1.083862 2.157585 3.408492 3.873000 39 H 3.873218 3.408600 2.157025 1.083982 2.147637 40 H 3.395691 3.872715 3.390749 2.142441 1.083569 41 H 8.239169 9.026523 8.651137 7.392608 6.419265 42 H 11.896395 12.887323 12.719954 11.529835 10.419492 43 H 11.021443 12.176234 12.282815 11.252780 9.998146 44 H 6.996846 8.149202 8.469568 7.717663 6.493493 45 H 5.341706 6.429169 6.724735 6.024374 4.851621 46 H 6.461633 7.448788 7.319169 6.159507 4.928022 47 H 6.817032 7.974612 8.117506 7.145029 5.828656 48 H 7.844132 8.946276 8.938118 7.824729 6.542645 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825211 2.428902 1.384947 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559828 5.492834 6.270315 7.037719 7.091162 33 H 3.049847 3.543617 3.918421 3.899910 3.446025 34 H 3.196771 3.609147 4.993486 5.876983 5.634935 35 H 2.758456 4.040159 4.998692 5.055746 4.099512 36 H 7.296782 8.316118 9.604948 10.031208 9.209442 37 H 8.304600 9.118380 10.487200 11.129019 10.480137 38 H 10.013838 10.597418 11.981601 12.807354 12.337626 39 H 8.131974 8.174678 9.461997 10.593012 10.567318 40 H 5.898305 6.137657 7.480707 8.486316 8.320390 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404876 2.147694 1.083161 2.162224 43 H 3.410125 3.868860 3.377266 2.162204 1.083386 44 H 2.752661 3.992901 4.928460 4.987721 4.059043 45 H 3.461358 4.469142 5.690065 6.121651 5.430986 46 H 3.332400 3.678431 4.770653 5.476090 5.248253 47 H 4.010169 4.743002 5.666713 5.989903 5.425455 48 H 2.668748 3.205890 3.956656 4.270879 3.875536 31 32 33 34 35 31 C 0.000000 32 H 6.399902 0.000000 33 H 2.983907 4.162719 0.000000 34 H 4.434773 5.025348 4.939858 0.000000 35 H 2.823870 7.125632 4.717953 3.490890 0.000000 36 H 7.845965 8.835495 8.537853 5.235501 5.212385 37 H 9.101480 8.415069 9.218525 5.622221 6.806280 38 H 10.990930 9.137461 10.837015 6.999134 8.928244 39 H 9.422547 7.414277 9.463197 4.995952 8.072192 40 H 7.124758 6.525122 7.563340 2.752381 5.623864 41 H 3.367021 5.154770 4.126612 3.169564 4.522648 42 H 3.386795 7.796155 4.661910 6.930399 6.063029 43 H 2.135603 7.883717 3.961840 6.556505 4.572211 44 H 2.821671 5.161008 2.696183 3.633700 2.562633 45 H 4.113853 4.605384 3.796700 2.539883 3.070296 46 H 4.258922 7.389860 6.180205 2.647847 3.061402 47 H 4.432633 8.586489 6.758214 3.889010 2.512472 48 H 3.076702 7.833369 5.640784 3.742863 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.726900 2.457379 0.000000 39 H 6.291868 4.957346 4.303482 0.000000 40 H 4.747491 4.298105 4.956559 2.472108 0.000000 41 H 8.219256 8.790054 10.064969 7.332753 5.455358 42 H 11.095133 12.212088 13.878717 11.571447 9.507742 43 H 9.719468 11.124044 13.085636 11.529176 9.238635 44 H 5.985772 7.000207 8.945390 8.242370 6.075962 45 H 4.836366 5.447372 7.241170 6.598941 4.561342 46 H 5.816673 6.899119 8.475727 6.380761 4.040679 47 H 5.393031 7.007442 8.908432 7.556041 5.157845 48 H 6.714301 8.125841 9.936775 8.085763 5.700219 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475714 5.984672 4.538838 0.000000 45 H 4.538506 7.176818 6.087544 1.771950 0.000000 46 H 3.518057 6.435958 6.082676 4.762082 4.411339 47 H 4.911891 6.909349 6.005868 4.906857 4.853017 48 H 3.563916 5.172106 4.573716 4.424105 4.756258 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319096 0.0729728 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4751971423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4327409473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000037 -0.000009 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3668 3428. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 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 0.000000070 0.000001914 0.000001329 2 9 0.000000705 0.000001669 0.000000932 3 9 -0.000001474 -0.000000609 -0.000000739 4 8 -0.000000506 -0.000000459 -0.000000035 5 7 0.000001274 -0.000000971 -0.000000114 6 7 0.000001782 -0.000001213 -0.000000262 7 7 0.000002455 -0.000001593 -0.000000283 8 7 -0.000000277 0.000000572 0.000000000 9 7 0.000000244 -0.000003340 -0.000001569 10 6 0.000001920 -0.000001387 -0.000000769 11 6 0.000001969 -0.000000412 0.000000176 12 6 0.000000997 0.000000325 0.000000110 13 6 -0.000000130 0.000000654 0.000000498 14 6 -0.000000510 0.000001128 0.000000781 15 6 -0.000002060 0.000001394 0.000000314 16 6 -0.000000423 0.000001007 0.000000678 17 6 0.000000619 0.000001112 0.000000504 18 6 -0.000000421 0.000000376 0.000000791 19 6 -0.000000732 -0.000002061 -0.000002741 20 6 -0.000000114 -0.000000155 -0.000000512 21 6 0.000000301 -0.000000512 -0.000000207 22 6 0.000000756 -0.000001379 -0.000000642 23 6 0.000000023 -0.000001529 -0.000000380 24 6 -0.000000459 -0.000001956 -0.000000998 25 6 -0.000000541 -0.000001050 -0.000000726 26 6 -0.000000460 0.000000508 0.000000203 27 6 -0.000000918 -0.000000242 -0.000000056 28 6 -0.000000904 0.000000165 -0.000000120 29 6 -0.000000987 0.000000797 0.000000037 30 6 -0.000000476 0.000001355 0.000001163 31 6 -0.000000037 0.000001589 0.000000750 32 1 0.000002236 -0.000002470 -0.000001050 33 1 0.000001553 0.000000056 0.000000349 34 1 -0.000000343 -0.000000110 -0.000000564 35 1 -0.000000179 0.000001886 0.000001255 36 1 0.000000430 0.000001552 0.000001086 37 1 0.000000801 0.000000251 0.000000373 38 1 0.000000922 -0.000001081 -0.000000556 39 1 -0.000001129 -0.000002207 -0.000001690 40 1 -0.000000886 -0.000000928 -0.000000833 41 1 -0.000001046 -0.000000590 -0.000000584 42 1 -0.000001070 0.000000848 0.000000215 43 1 -0.000000093 0.000001921 0.000001161 44 1 0.000001374 0.000000765 0.000001023 45 1 0.000001328 0.000000362 0.000000400 46 1 -0.000001781 0.000000720 0.000000118 47 1 -0.000001894 0.000001884 0.000000658 48 1 -0.000001912 0.000001441 0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003340 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 0.000000755 RMS 0.000000129 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 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 DE= -8.30D-10 DEPred=-7.66D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00280 0.00306 0.00392 0.00569 Eigenvalues --- 0.00613 0.00736 0.00862 0.00945 0.01110 Eigenvalues --- 0.01212 0.01570 0.01765 0.01820 0.01846 Eigenvalues --- 0.01883 0.01915 0.01928 0.02039 0.02146 Eigenvalues --- 0.02162 0.02181 0.02216 0.02288 0.02310 Eigenvalues --- 0.02411 0.02491 0.02588 0.02713 0.02877 Eigenvalues --- 0.02919 0.03347 0.03632 0.03824 0.04163 Eigenvalues --- 0.04640 0.04808 0.05030 0.05225 0.05411 Eigenvalues --- 0.05551 0.05571 0.06415 0.06525 0.06632 Eigenvalues --- 0.07724 0.08070 0.08382 0.08568 0.09817 Eigenvalues --- 0.11288 0.11536 0.12435 0.12871 0.13593 Eigenvalues --- 0.13933 0.14084 0.14586 0.14804 0.14961 Eigenvalues --- 0.15121 0.15428 0.15731 0.15850 0.16034 Eigenvalues --- 0.16755 0.17661 0.18144 0.18567 0.18962 Eigenvalues --- 0.19589 0.19751 0.20669 0.20791 0.21282 Eigenvalues --- 0.21671 0.22100 0.22421 0.22856 0.23082 Eigenvalues --- 0.23304 0.24213 0.24822 0.24974 0.26443 Eigenvalues --- 0.27147 0.28166 0.28282 0.29436 0.29872 Eigenvalues --- 0.30341 0.30687 0.32007 0.32624 0.33459 Eigenvalues --- 0.33721 0.33835 0.34080 0.34449 0.34728 Eigenvalues --- 0.34990 0.35265 0.35487 0.35526 0.35648 Eigenvalues --- 0.35738 0.35818 0.35829 0.36175 0.36286 Eigenvalues --- 0.36440 0.37279 0.37669 0.38857 0.39525 Eigenvalues --- 0.40160 0.41293 0.41887 0.42408 0.44088 Eigenvalues --- 0.44478 0.45356 0.45586 0.46063 0.46773 Eigenvalues --- 0.47970 0.48173 0.48862 0.49649 0.49851 Eigenvalues --- 0.50831 0.51206 0.51732 0.52998 0.56806 Eigenvalues --- 0.59707 0.63389 1.27311 Eigenvalue 1 is 4.24D-09 Eigenvector: D62 D60 D59 D61 D57 1 -0.24744 -0.24081 -0.23492 -0.22976 -0.22829 D58 D56 D54 D55 D15 1 -0.21724 -0.19617 -0.18954 -0.17849 0.15274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 254 253 252 251 250 RFO step: Lambda=-7.76855409D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.14956 0.01215 0.32864 0.05816 0.45150 Iteration 1 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26449 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84894 0.00000 -0.00001 0.00000 -0.00001 -0.84895 D7 -2.94998 0.00000 -0.00001 0.00000 -0.00001 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58259 0.00000 0.00000 0.00000 0.00000 -1.58259 D15 2.55897 0.00000 0.00000 0.00000 0.00000 2.55897 D16 0.51527 0.00000 0.00000 0.00000 0.00000 0.51527 D17 1.48601 0.00000 0.00000 0.00000 0.00000 1.48601 D18 -0.65561 0.00000 0.00000 0.00000 0.00000 -0.65561 D19 -2.69931 0.00000 0.00000 0.00000 0.00000 -2.69931 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00000 0.00000 0.00000 0.95272 D31 3.07485 0.00000 0.00000 0.00000 0.00000 3.07485 D32 -1.09203 0.00000 0.00000 0.00000 0.00001 -1.09202 D33 3.07681 0.00000 0.00000 0.00000 0.00001 3.07681 D34 -1.08425 0.00000 0.00000 0.00000 0.00001 -1.08424 D35 1.03206 0.00000 0.00001 0.00000 0.00001 1.03207 D36 -1.11123 0.00000 0.00000 0.00000 0.00001 -1.11122 D37 1.01090 0.00000 0.00000 0.00000 0.00001 1.01091 D38 3.12721 0.00000 0.00001 0.00000 0.00001 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04002 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06626 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 0.00000 0.00000 -0.00001 1.00705 D55 3.10353 0.00000 0.00000 0.00000 -0.00001 3.10352 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 -0.00001 -1.13154 D58 0.96494 0.00000 0.00000 0.00000 -0.00001 0.96493 D59 3.05544 0.00000 0.00000 0.00000 -0.00001 3.05543 D60 3.08503 0.00000 0.00000 0.00000 -0.00001 3.08502 D61 -1.10169 0.00000 0.00000 0.00000 -0.00001 -1.10170 D62 0.98881 0.00000 0.00000 0.00000 -0.00001 0.98880 D63 2.36967 0.00000 0.00001 -0.00001 0.00000 2.36967 D64 -0.78752 0.00000 0.00001 0.00000 0.00000 -0.78751 D65 -1.76457 0.00000 0.00001 -0.00001 0.00000 -1.76457 D66 1.36143 0.00000 0.00001 0.00000 0.00000 1.36143 D67 0.30964 0.00000 0.00001 0.00000 0.00000 0.30964 D68 -2.84755 0.00000 0.00001 0.00000 0.00000 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 0.00000 0.00000 0.00000 2.83197 D74 -0.30741 0.00000 0.00000 0.00000 0.00000 -0.30741 D75 -0.32082 0.00000 0.00000 0.00000 0.00000 -0.32082 D76 2.82299 0.00000 0.00000 0.00000 0.00000 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02720 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02213 0.00000 -0.00001 0.00000 -0.00001 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10873 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.176333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992910 7.927821 6.677302 2 9 0 -2.006904 10.812469 2.835685 3 9 0 2.412113 9.469366 -0.000039 4 8 0 1.072974 8.393428 4.471290 5 7 0 1.117310 11.169748 5.084439 6 7 0 2.151903 10.906565 5.914636 7 7 0 2.699641 12.550963 4.462320 8 7 0 -0.511427 7.358196 6.486226 9 7 0 3.789715 4.281588 11.978440 10 6 0 3.071604 11.759378 5.503047 11 6 0 1.464033 12.145421 4.227323 12 6 0 -0.104830 10.396185 5.145366 13 6 0 -0.064465 9.169068 4.193483 14 6 0 -1.365218 8.319549 4.372200 15 6 0 -1.373853 7.104364 3.433551 16 6 0 -1.499418 7.859389 5.800390 17 6 0 -2.209285 7.235720 8.040564 18 6 0 -0.890985 7.007101 7.765327 19 6 0 2.997770 4.743989 11.268311 20 6 0 0.109632 6.428902 8.681362 21 6 0 -0.108424 6.398366 10.064193 22 6 0 0.832785 5.843461 10.916305 23 6 0 2.017438 5.315976 10.389530 24 6 0 2.251185 5.348734 9.010438 25 6 0 1.300512 5.902468 8.167272 26 6 0 0.062516 9.652424 2.751408 27 6 0 1.188031 9.325443 1.997194 28 6 0 1.313336 9.799656 0.701626 29 6 0 0.353059 10.600281 0.105850 30 6 0 -0.775470 10.932644 0.846898 31 6 0 -0.899167 10.457825 2.141333 32 1 0 4.042722 11.816689 5.974062 33 1 0 0.794486 12.524866 3.468931 34 1 0 0.904566 7.946438 5.320435 35 1 0 -2.219787 8.957186 4.135901 36 1 0 -2.757802 7.022114 8.945785 37 1 0 -1.011571 6.825522 10.485834 38 1 0 0.658212 5.825294 11.985861 39 1 0 3.169871 4.940197 8.605310 40 1 0 1.475312 5.924140 7.098115 41 1 0 1.961307 8.705378 2.430202 42 1 0 0.485578 10.953806 -0.909382 43 1 0 -1.558766 11.555950 0.432576 44 1 0 -0.946159 11.045221 4.900790 45 1 0 -0.210200 10.061483 6.177672 46 1 0 -0.494716 6.482388 3.614659 47 1 0 -2.270494 6.503059 3.599953 48 1 0 -1.365124 7.426792 2.389983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904225 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649160 4.244126 4.789961 0.000000 5 N 5.471856 3.865909 5.515409 2.843566 0.000000 6 N 5.993636 5.175371 6.092342 3.092441 1.352358 7 N 7.660595 5.274454 5.430614 4.464440 2.190561 8 N 2.553183 5.243558 7.421304 2.764416 4.375582 9 N 9.348854 12.642909 13.126111 8.980268 10.105233 10 C 7.268977 5.814008 5.996919 4.048291 2.083785 11 C 6.607184 3.969989 5.092222 3.780198 1.344173 12 C 4.096420 3.020894 5.802516 2.419222 1.447666 13 C 4.035573 2.883999 4.879471 1.404479 2.488597 14 C 2.848917 2.997881 5.891246 2.441322 3.846279 15 C 3.717708 3.808968 5.631723 2.953904 5.045659 16 C 1.733256 4.215175 7.178933 2.944300 4.279992 17 C 1.718009 6.318612 9.539276 4.985301 5.939822 18 C 2.539609 6.326726 8.790570 4.077955 5.343037 19 C 8.191605 11.531798 12.233065 7.951272 9.114097 20 C 3.986074 7.607058 9.482224 4.744691 6.035635 21 C 4.704308 8.679853 10.820023 6.054463 7.004745 22 C 6.078622 9.902085 11.610686 6.935289 7.903224 23 C 6.760618 10.171889 11.195962 6.737083 7.951155 24 C 6.292515 9.279617 9.909299 5.591262 7.112197 25 C 4.975494 7.966990 8.981280 4.462840 6.105871 26 C 5.265219 2.373880 3.622785 2.358832 2.976222 27 C 6.429388 3.622419 2.346920 2.646326 3.596879 28 C 7.599752 4.074799 1.344893 4.030586 4.596154 29 C 7.843566 3.614754 2.351571 4.944243 5.068996 30 C 6.923844 2.342252 3.608209 4.795892 4.647105 31 C 5.599973 1.354613 4.065354 3.685075 3.637978 32 H 8.069570 6.888820 6.622590 4.774562 3.125379 33 H 6.765415 3.343813 4.897607 4.260406 2.133173 34 H 4.126955 4.781713 5.735805 0.974274 3.238932 35 H 2.848865 2.275512 6.230797 3.357467 4.114775 36 H 2.453893 7.229381 10.618136 6.047846 6.865082 37 H 4.432345 8.683963 11.343062 6.555791 7.251172 38 H 6.777323 10.756415 12.649792 7.952114 8.740914 39 H 7.114983 9.724769 9.753953 5.780303 7.444249 40 H 4.914960 7.361378 7.989369 3.627598 5.630227 41 H 6.571661 4.511202 2.587079 2.247774 3.718927 42 H 8.877739 4.500886 2.596537 5.987671 6.030888 43 H 7.363199 2.555098 4.506536 5.765311 5.380554 44 H 4.130783 2.333240 6.146498 3.360562 2.075365 45 H 3.541980 3.867945 6.737302 2.709369 2.045897 46 H 4.208329 4.652216 5.517040 2.616017 5.170128 47 H 3.467262 4.384586 6.609518 3.938464 5.954738 48 H 4.613223 3.474671 4.914452 3.348215 5.237585 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473361 6.432105 0.000000 9 N 9.129210 11.227773 7.624287 0.000000 10 C 1.320055 1.359439 5.759787 9.917850 0.000000 11 C 2.203395 1.321520 5.650009 11.283992 2.088249 12 C 2.438259 3.602037 3.345535 9.962263 3.475048 13 C 3.300537 4.376045 2.955622 9.967332 4.273124 14 C 4.630540 5.868225 2.474321 10.036600 5.726834 15 C 5.748345 6.878746 3.182301 10.375241 6.761217 16 C 4.757150 6.436877 1.302954 8.885037 6.016026 17 C 6.083965 8.071752 2.305144 7.760268 7.402044 18 C 5.281103 7.384907 1.379649 6.862047 6.588183 19 C 8.206989 10.361430 6.482042 1.159860 9.080716 20 C 5.645805 7.873251 2.463316 5.387456 6.876695 21 C 6.530831 8.781836 3.726329 4.831209 7.723799 22 C 7.238217 9.493664 4.871029 3.508705 8.325488 23 C 7.162224 9.377753 5.079528 2.595296 8.155146 24 C 6.362651 8.529864 4.247542 3.509260 7.353314 25 C 5.553398 7.738651 2.868481 4.832016 6.673699 26 C 3.993046 4.275883 4.420606 11.308228 4.589704 27 C 4.333052 4.331950 5.187449 11.481921 4.665071 28 C 5.394804 4.861517 6.538508 12.796408 5.475917 29 C 6.088648 5.318875 7.208859 13.881458 6.153350 30 C 5.852534 5.269405 6.681947 13.747316 6.096162 31 C 4.873213 4.766511 5.351274 12.525980 5.363038 32 H 2.099299 2.151369 6.393805 9.638170 1.080838 33 H 3.231555 2.148748 6.124047 12.220261 3.147835 34 H 3.266692 5.016005 1.926170 8.129221 4.389523 35 H 5.106432 6.101029 3.316518 10.930725 6.141676 36 H 6.955719 8.969577 3.347922 7.718643 8.262934 37 H 6.896255 9.101455 4.065802 5.634875 8.114396 38 H 8.056687 10.295908 5.827849 3.491331 9.113983 39 H 6.623710 8.678089 4.887657 3.492274 7.492324 40 H 5.165555 7.236102 2.525481 5.645530 6.256388 41 H 4.125873 4.411707 4.937676 10.680910 4.472365 42 H 7.024677 6.025626 8.283565 14.883943 6.961014 43 H 6.651596 5.946672 7.440748 14.657065 6.869598 44 H 3.262682 3.968800 4.036924 10.875126 4.124943 45 H 2.522475 4.196083 2.737463 9.113474 3.756089 46 H 5.645160 6.910141 3.002202 9.651565 6.643137 47 H 6.656291 7.875472 3.486567 10.576394 7.732313 48 H 6.074658 6.861051 4.184819 11.331513 6.938806 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346061 1.553553 0.000000 14 C 4.760561 2.549271 1.563835 0.000000 15 C 5.839171 3.921329 2.560273 1.535517 0.000000 16 C 5.443036 2.968041 2.521210 1.506481 2.487521 17 C 7.220750 4.774876 4.810210 3.917145 4.683991 18 C 6.668276 4.355242 4.256208 3.668886 4.359691 19 C 10.330007 8.891788 8.888858 8.909356 9.277172 20 C 7.372344 5.318703 5.261167 4.931390 5.495135 21 C 8.340881 6.338566 6.491837 6.137528 6.787132 22 C 9.211713 7.410139 7.553877 7.333998 7.902578 23 C 9.215225 7.603539 7.587597 7.528085 7.942596 24 C 8.348218 6.779849 6.569645 6.589185 6.879303 25 C 7.384064 5.594676 5.322109 5.229815 5.568205 26 C 3.218324 2.512414 1.526217 2.538100 3.003512 27 C 3.605818 3.567767 2.533156 3.629264 3.682331 28 C 4.237436 4.702538 3.806447 4.778963 4.684975 29 C 4.539632 5.064389 4.351027 5.133805 5.126134 30 C 4.232431 4.383420 3.849073 4.427621 4.658815 31 C 3.575478 3.107890 2.562995 3.125091 3.625031 32 H 3.131900 4.461699 5.200898 6.636397 7.615739 33 H 1.080477 2.854905 3.538948 4.812994 5.838218 34 H 4.374855 2.655333 1.924543 2.488028 3.075811 35 H 4.872754 2.750051 2.166477 1.092111 2.154495 36 H 8.144694 5.732870 5.869229 4.953817 5.683907 37 H 8.578980 6.487867 6.781069 6.303467 7.067086 38 H 10.039335 8.262424 8.510243 8.263377 8.882979 39 H 8.601854 7.243113 6.914368 7.064437 7.216380 40 H 6.851708 5.129256 4.619238 4.608384 4.789541 41 H 3.912904 3.807869 2.725421 3.871174 3.833177 42 H 5.363120 6.108968 5.433881 6.185456 6.093993 43 H 4.887217 5.066495 4.698358 5.102195 5.371840 44 H 2.733683 1.090367 2.190347 2.807901 4.226827 45 H 3.309035 1.090314 2.180516 2.761907 4.198672 46 H 6.023454 4.220531 2.781798 2.169517 1.092033 47 H 6.795331 4.715383 3.510904 2.171526 1.092348 48 H 5.800466 4.242378 2.824863 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613659 5.702191 0.000000 20 C 3.596573 2.537510 1.474676 4.227596 0.000000 21 C 4.716933 3.034774 2.503546 3.719584 1.400250 22 C 5.972915 4.411628 3.775461 2.453549 2.420880 23 C 6.316441 5.202715 4.266763 1.435436 2.792161 24 C 5.538485 4.939349 3.764799 2.453792 2.421012 25 C 4.155873 3.756633 2.486852 3.720107 1.399863 26 C 3.866640 6.243133 5.748590 10.258951 6.749643 27 C 4.882212 7.240926 6.555026 10.498499 7.364170 28 C 6.137884 8.534790 7.909062 11.834353 8.745689 29 C 6.585738 8.991416 8.551384 12.879875 9.539343 30 C 5.874188 8.214128 7.955369 12.694197 9.079974 31 C 4.527789 6.848306 6.598247 11.451452 7.747379 32 H 6.812173 8.021427 7.119146 8.896296 7.199091 33 H 5.697752 7.609043 7.193439 11.235071 8.049798 34 H 2.452972 4.195270 3.175508 7.072086 3.772355 35 H 2.120051 4.267311 4.329120 9.790056 5.699090 36 H 3.489708 1.079779 2.208781 6.611398 2.940068 37 H 4.822889 2.753566 2.729225 4.584742 2.161139 38 H 6.859515 5.077126 4.648611 2.675374 3.403673 39 H 6.179928 5.875686 4.633380 2.675760 3.403981 40 H 3.778663 4.023022 2.686510 4.593600 2.150938 41 H 4.904129 7.143521 6.283571 9.740586 6.905653 42 H 7.650926 10.059224 9.629225 13.898530 10.611243 43 H 6.517785 8.773200 8.654894 13.585948 9.854575 44 H 3.356323 5.095681 4.951266 9.788024 6.059524 45 H 2.579466 3.930858 3.509041 8.030032 4.423393 46 H 2.771819 4.805818 4.202427 8.590569 5.102899 47 H 2.697427 4.501062 4.416723 9.468508 5.611704 48 H 3.440357 5.716483 5.412510 10.249731 6.538512 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005931 9.042514 8.998189 7.904902 6.702715 27 C 8.679000 9.581280 9.337829 8.132042 7.056860 28 C 10.062198 10.964583 10.698347 9.472414 8.421645 29 C 10.818393 11.820465 11.681100 10.510628 9.378360 30 C 10.293840 11.396457 11.419681 10.343311 9.121417 31 C 8.937347 10.064400 10.147805 9.122068 7.867770 32 H 7.957349 8.391002 8.115258 7.366385 6.878074 33 H 9.046917 10.005299 10.067691 9.182981 8.135517 34 H 5.091749 5.978413 5.818379 4.709306 3.526906 35 H 6.793383 8.061473 8.385723 7.534695 6.162448 36 H 2.942635 4.261982 5.272402 5.281509 4.281309 37 H 1.084397 2.133401 3.385690 3.873405 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390749 2.142440 1.083569 41 H 8.239168 9.026520 8.651133 7.392604 6.419262 42 H 11.896395 12.887321 12.719950 11.529832 10.419491 43 H 11.021443 12.176232 12.282811 11.252776 9.998143 44 H 6.996841 8.149195 8.469559 7.717654 6.493485 45 H 5.341706 6.429166 6.724727 6.024366 4.851615 46 H 6.461638 7.448793 7.319174 6.159511 4.928026 47 H 6.817030 7.974611 8.117505 7.145026 5.828653 48 H 7.844135 8.946279 8.938122 7.824733 6.542649 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390394 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559819 5.492818 6.270292 7.037696 7.091144 33 H 3.049844 3.543614 3.918413 3.899897 3.446011 34 H 3.196770 3.609147 4.993487 5.876984 5.634934 35 H 2.758457 4.040161 4.998696 5.055750 4.099515 36 H 7.296782 8.316119 9.604949 10.031210 9.209443 37 H 8.304600 9.118380 10.487201 11.129020 10.480137 38 H 10.013836 10.597415 11.981598 12.807352 12.337624 39 H 8.131968 8.174672 9.461991 10.593007 10.567312 40 H 5.898301 6.137653 7.480704 8.486313 8.320388 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162204 1.083386 44 H 2.752664 3.992903 4.928461 4.987724 4.059045 45 H 3.461357 4.469139 5.690061 6.121649 5.430985 46 H 3.332392 3.678423 4.770648 5.476085 5.248248 47 H 4.010170 4.743004 5.666718 5.989910 5.425462 48 H 2.668749 3.205894 3.956663 4.270884 3.875539 31 32 33 34 35 31 C 0.000000 32 H 6.399890 0.000000 33 H 2.983896 4.162719 0.000000 34 H 4.434773 5.025345 4.939858 0.000000 35 H 2.823873 7.125631 4.717948 3.490890 0.000000 36 H 7.845966 8.835508 8.537854 5.235501 5.212383 37 H 9.101481 8.415088 9.218530 5.622221 6.806278 38 H 10.990928 9.137475 10.837017 6.999131 8.928241 39 H 9.422541 7.414275 9.463194 4.995947 8.072188 40 H 7.124755 6.525122 7.563338 2.752378 5.623863 41 H 3.367021 5.154754 4.126611 3.169564 4.522650 42 H 3.386795 7.796130 4.661897 6.930400 6.063034 43 H 2.135603 7.883699 3.961823 6.556505 4.572214 44 H 2.821674 5.161009 2.696185 3.633696 2.562631 45 H 4.113854 4.605383 3.796699 2.539877 3.070300 46 H 4.258917 7.389851 6.180196 2.647849 3.061403 47 H 4.432638 8.586487 6.758212 3.889011 2.512478 48 H 3.076704 7.833366 5.640781 3.742870 2.474022 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.726901 2.457379 0.000000 39 H 6.291869 4.957346 4.303482 0.000000 40 H 4.747492 4.298105 4.956559 2.472106 0.000000 41 H 8.219257 8.790055 10.064967 7.332746 5.455354 42 H 11.095135 12.212090 13.878715 11.571442 9.507740 43 H 9.719469 11.124044 13.085633 11.529170 9.238632 44 H 5.985768 7.000204 8.945383 8.242360 6.075955 45 H 4.836371 5.447375 7.241167 6.598930 4.561334 46 H 5.816680 6.899125 8.475732 6.380764 4.040683 47 H 5.393032 7.007440 8.908430 7.556038 5.157844 48 H 6.714302 8.125843 9.936778 8.085767 5.700224 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475716 5.984674 4.538840 0.000000 45 H 4.538501 7.176816 6.087544 1.771949 0.000000 46 H 3.518050 6.435954 6.082671 4.762078 4.411339 47 H 4.911891 6.909355 6.005876 4.906860 4.853022 48 H 3.563923 5.172112 4.573717 4.424106 4.756263 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729729 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4757250436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4332688148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000005 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1639 136. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2708 2643. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000170 0.000001941 0.000001294 2 9 0.000000403 0.000001890 0.000001277 3 9 -0.000001644 -0.000000518 -0.000000681 4 8 -0.000000525 -0.000000183 -0.000000364 5 7 0.000001362 -0.000000582 0.000000147 6 7 0.000001701 -0.000001210 -0.000000345 7 7 0.000002102 -0.000001232 -0.000000365 8 7 -0.000000252 0.000000283 0.000000250 9 7 0.000000001 -0.000003162 -0.000001828 10 6 0.000001962 -0.000001742 -0.000000701 11 6 0.000002127 -0.000000497 0.000000050 12 6 0.000001088 0.000000214 0.000000386 13 6 0.000000089 0.000000392 0.000000253 14 6 -0.000000627 0.000001234 0.000000710 15 6 -0.000001611 0.000001320 0.000000436 16 6 -0.000000370 0.000001162 0.000000553 17 6 0.000000125 0.000001232 0.000000861 18 6 -0.000000079 0.000000538 0.000000226 19 6 -0.000000323 -0.000002350 -0.000001871 20 6 -0.000000112 -0.000000220 -0.000000191 21 6 0.000000472 -0.000000351 -0.000000039 22 6 0.000000763 -0.000001160 -0.000000643 23 6 -0.000000060 -0.000001847 -0.000001055 24 6 -0.000000642 -0.000001768 -0.000000992 25 6 -0.000000420 -0.000000991 -0.000000799 26 6 -0.000000341 0.000000646 0.000000245 27 6 -0.000000858 -0.000000007 -0.000000193 28 6 -0.000000984 -0.000000056 -0.000000239 29 6 -0.000000810 0.000000762 0.000000308 30 6 -0.000000389 0.000001364 0.000000802 31 6 -0.000000117 0.000001223 0.000000734 32 1 0.000002255 -0.000002385 -0.000000996 33 1 0.000001731 -0.000000038 0.000000372 34 1 -0.000000431 -0.000000438 -0.000000261 35 1 -0.000000224 0.000001750 0.000001041 36 1 0.000000417 0.000001443 0.000000986 37 1 0.000000911 0.000000151 0.000000292 38 1 0.000000845 -0.000001102 -0.000000548 39 1 -0.000001033 -0.000002233 -0.000001660 40 1 -0.000001036 -0.000000983 -0.000000841 41 1 -0.000001108 -0.000000592 -0.000000638 42 1 -0.000000988 0.000000786 0.000000233 43 1 -0.000000075 0.000001889 0.000001163 44 1 0.000001319 0.000000936 0.000000820 45 1 0.000001258 0.000000237 0.000000428 46 1 -0.000002069 0.000000803 0.000000059 47 1 -0.000002060 0.000001914 0.000000765 48 1 -0.000001913 0.000001536 0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003162 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000430 RMS 0.000000066 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 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 DE= -2.27D-12 DEPred=-1.18D-11 R= 1.93D-01 Trust test= 1.93D-01 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00000 0.00004 0.00050 0.00137 Eigenvalues --- 0.00420 0.00509 0.00671 0.00743 0.00883 Eigenvalues --- 0.01049 0.01227 0.01433 0.01584 0.01598 Eigenvalues --- 0.01738 0.01867 0.01926 0.01978 0.02014 Eigenvalues --- 0.02097 0.02151 0.02176 0.02213 0.02285 Eigenvalues --- 0.02354 0.02377 0.02506 0.02638 0.02701 Eigenvalues --- 0.02865 0.03257 0.03399 0.03669 0.03904 Eigenvalues --- 0.04240 0.04524 0.04832 0.04904 0.04973 Eigenvalues --- 0.05182 0.05539 0.05633 0.06299 0.06448 Eigenvalues --- 0.07517 0.07696 0.08107 0.08798 0.09275 Eigenvalues --- 0.09811 0.10713 0.11924 0.12765 0.13130 Eigenvalues --- 0.13389 0.14112 0.14338 0.14585 0.14762 Eigenvalues --- 0.14867 0.15191 0.15561 0.15765 0.15798 Eigenvalues --- 0.15969 0.16662 0.17170 0.18112 0.18260 Eigenvalues --- 0.18913 0.19743 0.20515 0.20613 0.20988 Eigenvalues --- 0.21343 0.21909 0.22141 0.22795 0.23042 Eigenvalues --- 0.23510 0.24213 0.24885 0.25242 0.26019 Eigenvalues --- 0.26399 0.27290 0.27992 0.28792 0.29650 Eigenvalues --- 0.30057 0.31082 0.31534 0.32107 0.32430 Eigenvalues --- 0.33690 0.33885 0.34076 0.34259 0.34613 Eigenvalues --- 0.35016 0.35029 0.35272 0.35453 0.35633 Eigenvalues --- 0.35718 0.35784 0.35995 0.36140 0.36276 Eigenvalues --- 0.36569 0.37252 0.37943 0.38247 0.38647 Eigenvalues --- 0.40190 0.41594 0.41621 0.42704 0.43061 Eigenvalues --- 0.44291 0.45149 0.45954 0.46109 0.46924 Eigenvalues --- 0.48093 0.48453 0.48918 0.49682 0.50760 Eigenvalues --- 0.51337 0.51772 0.53628 0.55263 0.59598 Eigenvalues --- 0.61860 0.66554 1.29673 Eigenvalue 1 is 1.59D-11 Eigenvector: D34 D33 D37 D36 D35 1 -0.23685 -0.23068 -0.23065 -0.22449 -0.21927 D31 D38 D30 D32 D18 1 -0.21521 -0.21308 -0.20904 -0.19764 0.15506 Eigenvalue 2 is 1.28D-06 Eigenvector: D65 D63 D67 D66 D64 1 0.39582 0.39257 0.35260 0.25538 0.25213 D68 D55 D61 D54 D60 1 0.21216 0.17798 0.17522 0.17453 0.17176 Eigenvalue 3 is 4.36D-05 Eigenvector: D13 D6 D2 D5 D67 1 0.23621 -0.21050 -0.20057 -0.19786 0.18965 D27 D65 D82 D18 D63 1 0.18309 0.18296 -0.17640 -0.17571 0.17547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 255 254 253 252 251 RFO step: Lambda=-2.22144026D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.34239 0.45822 0.00760 -0.88057 0.07237 Iteration 1 RMS(Cart)= 0.00014294 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 3.27538 0.00000 0.00000 -0.00002 -0.00002 3.27536 R2 3.24657 0.00000 0.00000 0.00001 0.00001 3.24658 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55984 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00001 0.00001 2.65409 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 -0.00001 -0.00001 2.54011 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 -0.00002 -0.00002 2.56895 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 -0.00001 -0.00001 2.46222 R14 2.60716 0.00000 0.00000 -0.00001 -0.00001 2.60715 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19181 R16 2.04249 0.00000 0.00000 -0.00001 -0.00001 2.04248 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93580 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90171 0.00000 0.00000 -0.00001 -0.00001 2.90170 R24 2.84684 0.00000 0.00000 0.00001 0.00001 2.84685 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00001 0.00001 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00001 0.00001 2.78675 R32 2.71258 0.00000 0.00000 -0.00001 -0.00001 2.71257 R33 2.64609 0.00000 0.00000 0.00001 0.00001 2.64610 R34 2.64536 0.00000 0.00000 -0.00001 -0.00001 2.64535 R35 2.61841 0.00000 0.00000 -0.00001 -0.00001 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 -0.00002 -0.00002 2.64398 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 -0.00001 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61597 0.00000 0.00000 -0.00001 -0.00001 2.61596 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00002 0.00002 1.86064 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00001 0.00001 1.78573 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95767 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 -0.00001 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 -0.00003 -0.00003 1.86026 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00001 0.00001 1.91789 A20 1.89709 0.00000 0.00000 0.00003 0.00003 1.89711 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 -0.00001 -0.00001 1.92944 A23 1.86964 0.00000 0.00000 -0.00001 -0.00001 1.86963 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00003 0.00003 1.92757 A27 1.94413 0.00000 0.00000 -0.00001 -0.00001 1.94412 A28 1.92663 0.00000 0.00000 0.00001 0.00001 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91483 0.00000 0.00000 0.00001 0.00001 1.91485 A31 1.90222 0.00000 0.00000 0.00001 0.00001 1.90223 A32 1.88995 0.00000 0.00000 -0.00001 -0.00001 1.88994 A33 1.92286 0.00000 0.00000 -0.00002 -0.00002 1.92283 A34 1.92530 0.00000 0.00000 0.00002 0.00002 1.92532 A35 1.92877 0.00000 0.00000 0.00002 0.00002 1.92880 A36 1.89866 0.00000 0.00000 -0.00001 -0.00001 1.89866 A37 1.89668 0.00000 0.00000 -0.00001 -0.00001 1.89666 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 -0.00001 -0.00001 2.15191 A42 1.92595 0.00000 0.00000 -0.00001 -0.00001 1.92594 A43 2.10973 0.00000 0.00000 0.00001 0.00001 2.10974 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08175 0.00000 0.00000 -0.00001 -0.00001 2.08174 A47 2.20844 0.00000 0.00000 0.00001 0.00001 2.20845 A48 2.11336 0.00000 0.00000 0.00001 0.00001 2.11337 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00001 0.00001 2.09922 A56 2.09600 0.00000 0.00000 -0.00001 -0.00001 2.09599 A57 2.09185 0.00000 0.00000 0.00002 0.00002 2.09187 A58 2.09285 0.00000 0.00000 -0.00002 -0.00002 2.09283 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00001 0.00001 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 -0.00001 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00001 0.00001 2.08885 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 -0.00001 -0.00001 2.06889 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00001 0.00001 2.13826 A75 2.06200 0.00000 0.00000 -0.00001 -0.00001 2.06200 A76 2.10256 0.00000 0.00000 0.00002 0.00002 2.10257 A77 2.11863 0.00000 0.00000 -0.00001 -0.00001 2.11862 A78 2.08163 0.00000 0.00000 0.00001 0.00001 2.08164 A79 2.11828 0.00000 0.00000 -0.00001 -0.00001 2.11827 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14150 0.00000 0.00000 0.00005 0.00005 3.14155 A85 3.14189 0.00000 0.00000 0.00001 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00012 0.00013 3.12774 D3 0.00807 0.00000 0.00000 -0.00001 -0.00001 0.00806 D4 -3.11310 0.00000 0.00000 -0.00002 -0.00002 -3.11312 D5 1.26448 0.00000 0.00000 0.00007 0.00007 1.26456 D6 -0.84895 0.00000 0.00000 0.00008 0.00008 -0.84887 D7 -2.94999 0.00000 0.00000 0.00006 0.00007 -2.94992 D8 0.00508 0.00000 0.00000 -0.00001 -0.00001 0.00506 D9 3.08667 0.00000 0.00000 0.00003 0.00003 3.08670 D10 -0.00608 0.00000 0.00000 0.00002 0.00002 -0.00606 D11 -3.14014 0.00000 0.00000 -0.00006 -0.00006 -3.14020 D12 -3.08132 0.00000 0.00000 -0.00003 -0.00003 -3.08135 D13 0.06781 0.00000 0.00000 -0.00010 -0.00011 0.06770 D14 -1.58259 0.00000 0.00000 0.00001 0.00001 -1.58258 D15 2.55897 0.00000 0.00000 0.00002 0.00002 2.55899 D16 0.51527 0.00000 0.00000 0.00000 0.00001 0.51528 D17 1.48601 0.00000 0.00000 0.00006 0.00007 1.48608 D18 -0.65561 0.00000 0.00000 0.00007 0.00008 -0.65553 D19 -2.69931 0.00000 0.00000 0.00006 0.00006 -2.69925 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00003 0.00003 3.13203 D22 -0.00085 0.00000 0.00000 0.00001 0.00001 -0.00084 D23 -3.13534 0.00000 0.00000 -0.00002 -0.00002 -3.13536 D24 0.00412 0.00000 0.00000 -0.00002 -0.00002 0.00410 D25 3.13783 0.00000 0.00000 0.00006 0.00006 3.13789 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13583 0.00000 0.00000 -0.00012 -0.00012 -3.13596 D28 0.01515 0.00000 0.00000 -0.00001 -0.00001 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 0.00000 -0.00003 -0.00003 0.95269 D31 3.07485 0.00000 0.00000 -0.00005 -0.00005 3.07481 D32 -1.09202 0.00000 0.00000 -0.00001 -0.00002 -1.09204 D33 3.07681 0.00000 0.00000 -0.00004 -0.00004 3.07677 D34 -1.08424 0.00000 0.00000 -0.00006 -0.00006 -1.08430 D35 1.03207 0.00000 0.00000 -0.00002 -0.00003 1.03204 D36 -1.11122 0.00000 0.00000 0.00000 0.00000 -1.11122 D37 1.01091 0.00000 0.00000 -0.00002 -0.00002 1.01089 D38 3.12722 0.00000 0.00000 0.00001 0.00001 3.12723 D39 -1.04233 0.00000 0.00000 -0.00002 -0.00002 -1.04235 D40 1.08946 0.00000 0.00000 -0.00001 -0.00001 1.08945 D41 -3.13060 0.00000 0.00000 -0.00002 -0.00002 -3.13062 D42 3.12829 0.00000 0.00000 -0.00001 -0.00001 3.12829 D43 -1.02310 0.00000 0.00000 0.00001 0.00000 -1.02310 D44 1.04002 0.00000 0.00000 -0.00001 -0.00001 1.04002 D45 1.02373 0.00000 0.00000 -0.00002 -0.00002 1.02370 D46 -3.12767 0.00000 0.00000 -0.00001 -0.00001 -3.12768 D47 -1.06454 0.00000 0.00000 -0.00002 -0.00003 -1.06457 D48 -0.02879 0.00000 0.00000 -0.00006 -0.00006 -0.02885 D49 -3.13850 0.00000 0.00000 -0.00001 -0.00001 -3.13851 D50 2.04345 0.00000 0.00000 -0.00007 -0.00007 2.04338 D51 -1.06626 0.00000 0.00000 -0.00002 -0.00002 -1.06628 D52 -2.13104 0.00000 0.00000 -0.00005 -0.00005 -2.13109 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00705 0.00000 0.00000 -0.00002 -0.00002 1.00704 D55 3.10352 0.00000 0.00000 -0.00003 -0.00003 3.10349 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 -0.00003 -0.00003 -1.13156 D58 0.96493 0.00000 0.00000 -0.00004 -0.00003 0.96490 D59 3.05543 0.00000 0.00000 -0.00001 -0.00001 3.05542 D60 3.08502 0.00000 0.00000 -0.00003 -0.00002 3.08500 D61 -1.10170 0.00000 0.00000 -0.00004 -0.00003 -1.10173 D62 0.98880 0.00000 0.00000 -0.00001 -0.00001 0.98880 D63 2.36967 0.00000 -0.00001 -0.00021 -0.00022 2.36945 D64 -0.78751 0.00000 -0.00001 -0.00008 -0.00008 -0.78759 D65 -1.76457 0.00000 -0.00001 -0.00021 -0.00022 -1.76479 D66 1.36143 0.00000 0.00000 -0.00008 -0.00008 1.36135 D67 0.30964 0.00000 -0.00001 -0.00020 -0.00021 0.30943 D68 -2.84754 0.00000 -0.00001 -0.00007 -0.00007 -2.84761 D69 -0.01466 0.00000 0.00000 0.00001 0.00001 -0.01465 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00003 0.00002 3.10447 D72 -0.02644 0.00000 0.00000 0.00002 0.00002 -0.02642 D73 2.83197 0.00000 0.00001 0.00000 0.00000 2.83197 D74 -0.30741 0.00000 0.00001 0.00000 0.00000 -0.30741 D75 -0.32082 0.00000 0.00001 0.00001 0.00001 -0.32081 D76 2.82299 0.00000 0.00001 0.00000 0.00001 2.82300 D77 3.13259 0.00000 0.00000 -0.00001 -0.00001 3.13258 D78 -0.02753 0.00000 0.00000 -0.00002 -0.00002 -0.02756 D79 -0.01120 0.00000 0.00000 -0.00001 -0.00001 -0.01121 D80 3.11186 0.00000 0.00000 -0.00002 -0.00002 3.11183 D81 -3.13623 0.00000 0.00000 0.00002 0.00002 -3.13622 D82 -0.00116 0.00000 0.00000 0.00005 0.00005 -0.00111 D83 0.00753 0.00000 0.00000 0.00001 0.00002 0.00755 D84 -3.14058 0.00000 0.00000 0.00005 0.00005 -3.14053 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 -0.00002 -0.00002 3.13919 D87 -3.11603 0.00000 0.00000 0.00001 0.00001 -3.11602 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00002 0.00002 0.00604 D92 -3.13155 0.00000 0.00000 0.00002 0.00002 -3.13153 D93 -3.14158 0.00000 0.00000 0.00001 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 -0.00004 -0.00004 0.00314 D95 -0.00401 0.00000 0.00000 0.00001 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 -0.00003 -0.00004 3.14071 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D98 -3.13507 0.00000 0.00000 -0.00005 -0.00005 -3.13511 D99 3.13840 0.00000 0.00000 0.00003 0.00003 3.13843 D100 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00334 D101 -3.10966 0.00000 0.00000 0.00005 0.00004 -3.10962 D102 0.02721 0.00000 0.00000 0.00002 0.00002 0.02723 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 -0.00002 -0.00002 3.13860 D105 -0.02214 0.00000 0.00000 -0.00005 -0.00005 -0.02218 D106 3.10873 0.00000 0.00000 -0.00001 -0.00001 3.10871 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00193 0.00000 0.00000 0.00003 0.00003 -0.00190 D109 3.13917 0.00000 0.00000 -0.00001 -0.00001 3.13915 D110 -0.00044 0.00000 0.00000 -0.00004 -0.00004 -0.00047 D111 0.00233 0.00000 0.00000 0.00001 0.00001 0.00234 D112 -3.13727 0.00000 0.00000 -0.00002 -0.00002 -3.13729 D113 -3.14042 0.00000 0.00000 0.00002 0.00002 -3.14040 D114 0.00063 0.00000 0.00000 0.00001 0.00001 0.00064 D115 -0.00083 0.00000 0.00000 0.00005 0.00004 -0.00078 D116 3.14022 0.00000 0.00000 0.00003 0.00003 3.14025 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00071 0.00000 0.00000 -0.00003 -0.00003 0.00069 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 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 0.000752 0.000006 NO RMS Displacement 0.000143 0.000004 NO Predicted change in Energy=-4.287274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992881 7.928015 6.677363 2 9 0 -2.006973 10.812325 2.835570 3 9 0 2.412298 9.469530 0.000108 4 8 0 1.072937 8.393428 4.471311 5 7 0 1.117220 11.169727 5.084463 6 7 0 2.151783 10.906541 5.914697 7 7 0 2.699552 12.550978 4.462454 8 7 0 -0.511481 7.358094 6.486194 9 7 0 3.789806 4.281446 11.978219 10 6 0 3.071485 11.759380 5.503169 11 6 0 1.463952 12.145437 4.227399 12 6 0 -0.104925 10.396168 5.145342 13 6 0 -0.064513 9.169043 4.193466 14 6 0 -1.365244 8.319486 4.372177 15 6 0 -1.373824 7.104308 3.433525 16 6 0 -1.499455 7.859332 5.800375 17 6 0 -2.209250 7.235956 8.040649 18 6 0 -0.890993 7.007158 7.765346 19 6 0 2.997812 4.743899 11.268182 20 6 0 0.109636 6.428933 8.681362 21 6 0 -0.108310 6.398533 10.064219 22 6 0 0.832906 5.843592 10.916292 23 6 0 2.017456 5.315932 10.389463 24 6 0 2.251092 5.348557 9.010359 25 6 0 1.300417 5.902336 8.167222 26 6 0 0.062512 9.652389 2.751396 27 6 0 1.188091 9.325485 1.997249 28 6 0 1.313450 9.799738 0.701700 29 6 0 0.353154 10.600290 0.105864 30 6 0 -0.775434 10.932581 0.846856 31 6 0 -0.899175 10.457757 2.141281 32 1 0 4.042592 11.816679 5.974202 33 1 0 0.794452 12.524864 3.468954 34 1 0 0.904508 7.946380 5.320419 35 1 0 -2.219832 8.957106 4.135871 36 1 0 -2.757726 7.022512 8.945933 37 1 0 -1.011370 6.825835 10.485901 38 1 0 0.658438 5.825540 11.985868 39 1 0 3.169714 4.939914 8.605194 40 1 0 1.475155 5.923940 7.098055 41 1 0 1.961383 8.705465 2.430293 42 1 0 0.485695 10.953828 -0.909358 43 1 0 -1.558744 11.555837 0.432484 44 1 0 -0.946240 11.045205 4.900711 45 1 0 -0.210315 10.061483 6.177654 46 1 0 -0.494650 6.482387 3.614646 47 1 0 -2.270427 6.502941 3.599919 48 1 0 -1.365097 7.426717 2.389946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904145 0.000000 3 F 8.727999 5.419677 0.000000 4 O 4.649102 4.244121 4.789942 0.000000 5 N 5.471650 3.865985 5.515303 2.843546 0.000000 6 N 5.993400 5.175438 6.092228 3.092411 1.352360 7 N 7.660378 5.274566 5.430504 4.464434 2.190553 8 N 2.553175 5.243593 7.421318 2.764426 4.375621 9 N 9.348871 12.642906 13.125887 8.980169 10.105197 10 C 7.268743 5.814098 5.996801 4.048278 2.083784 11 C 6.606991 3.970100 5.092134 3.780206 1.344170 12 C 4.096237 3.020931 5.802457 2.419224 1.447667 13 C 4.035496 2.883992 4.879462 1.404482 2.488596 14 C 2.848918 2.997870 5.891299 2.441316 3.846277 15 C 3.717839 3.808914 5.631816 2.953891 5.045645 16 C 1.733248 4.215189 7.178973 2.944294 4.279981 17 C 1.718014 6.318559 9.539280 4.985245 5.939613 18 C 2.539610 6.326722 8.790559 4.077920 5.342942 19 C 8.191618 11.531809 12.232903 7.951204 9.114070 20 C 3.986085 7.607066 9.482176 4.744652 6.035564 21 C 4.704345 8.679853 10.819927 6.054384 7.004583 22 C 6.078651 9.902086 11.610556 6.935205 7.903087 23 C 6.760632 10.171906 11.195847 6.737034 7.951124 24 C 6.292513 9.279650 9.909240 5.591265 7.112267 25 C 4.975486 7.967016 8.981254 4.462852 6.105930 26 C 5.265179 2.373880 3.622778 2.358824 2.976226 27 C 6.429379 3.622418 2.346914 2.646313 3.596824 28 C 7.599761 4.074793 1.344893 4.030573 4.596084 29 C 7.843571 3.614755 2.351568 4.944235 5.068975 30 C 6.923821 2.342250 3.608204 4.795879 4.647117 31 C 5.599932 1.354612 4.065350 3.685067 3.638003 32 H 8.069326 6.888902 6.622444 4.774534 3.125377 33 H 6.765264 3.343942 4.897487 4.260404 2.133177 34 H 4.126896 4.781720 5.735777 0.974271 3.238964 35 H 2.848826 2.275507 6.230871 3.357467 4.114783 36 H 2.453904 7.229306 10.618138 6.047780 6.864806 37 H 4.432398 8.683945 11.342949 6.555683 7.250919 38 H 6.777371 10.756412 12.649630 7.952007 8.740721 39 H 7.114974 9.724807 9.753902 5.780330 7.444384 40 H 4.914941 7.361407 7.989387 3.627662 5.630360 41 H 6.571663 4.511204 2.587068 2.247768 3.718846 42 H 8.877746 4.500878 2.596549 5.987663 6.030865 43 H 7.363175 2.555101 4.506529 5.765302 5.380592 44 H 4.130629 2.333281 6.146417 3.360562 2.075364 45 H 3.541760 3.867980 6.737254 2.709382 2.045879 46 H 4.208472 4.652144 5.517087 2.615967 5.170072 47 H 3.467483 4.384568 6.609630 3.938446 5.954739 48 H 4.613342 3.474613 4.914583 3.348227 5.237599 6 7 8 9 10 6 N 0.000000 7 N 2.261246 0.000000 8 N 4.473372 6.432129 0.000000 9 N 9.129145 11.227668 7.624249 0.000000 10 C 1.320054 1.359429 5.759800 9.917750 0.000000 11 C 2.203396 1.321522 5.650057 11.283934 2.088250 12 C 2.438262 3.602031 3.345603 9.962277 3.475049 13 C 3.300532 4.376059 2.955657 9.967284 4.273132 14 C 4.630518 5.868239 2.474319 10.036543 5.726829 15 C 5.748313 6.878757 3.182268 10.375135 6.761205 16 C 4.757110 6.436865 1.302950 8.885004 6.015995 17 C 6.083706 8.071510 2.305140 7.760300 7.401780 18 C 5.280963 7.384784 1.379644 6.862046 6.588041 19 C 8.206931 10.361339 6.482018 1.159858 9.080627 20 C 5.645686 7.873136 2.463309 5.387450 6.876564 21 C 6.530596 8.781596 3.726334 4.831228 7.723533 22 C 7.238014 9.493441 4.871024 3.508738 8.325245 23 C 7.162156 9.377663 5.079514 2.595290 8.155052 24 C 6.362717 8.529913 4.247524 3.509211 7.353372 25 C 5.553446 7.738690 2.868460 4.831980 6.673743 26 C 3.993047 4.275922 4.420630 11.308139 4.589725 27 C 4.332995 4.331923 5.187465 11.481769 4.665029 28 C 5.394734 4.861468 6.538529 12.796240 5.475855 29 C 6.088629 5.318895 7.208886 13.881325 6.153350 30 C 5.852546 5.269468 6.681973 13.747227 6.096198 31 C 4.873235 4.766576 5.351307 12.525921 5.363082 32 H 2.099297 2.151356 6.393801 9.638043 1.080835 33 H 3.231560 2.148751 6.124109 12.220216 3.147836 34 H 3.266713 5.016035 1.926171 8.129144 4.389551 35 H 5.106422 6.101058 3.316522 10.930689 6.141684 36 H 6.955383 8.969247 3.347918 7.718703 8.262582 37 H 6.895912 9.101105 4.065815 5.634911 8.114013 38 H 8.056411 10.295601 5.827851 3.491383 9.113652 39 H 6.623865 8.678227 4.887633 3.492190 7.492485 40 H 5.165701 7.236239 2.525450 5.645476 6.256540 41 H 4.125781 4.411637 4.937691 10.680729 4.472280 42 H 7.024658 6.025647 8.283589 14.883799 6.961015 43 H 6.651636 5.946768 7.440780 14.657004 6.869665 44 H 3.262689 3.968780 4.037023 10.875186 4.124938 45 H 2.522455 4.196048 2.737555 9.113526 3.756061 46 H 5.645085 6.910101 3.002155 9.651428 6.643078 47 H 6.656263 7.875494 3.486511 10.576265 7.732305 48 H 6.074660 6.861101 4.184808 11.331404 6.938832 11 12 13 14 15 11 C 0.000000 12 C 2.522685 0.000000 13 C 3.346085 1.553556 0.000000 14 C 4.760589 2.549273 1.563836 0.000000 15 C 5.839195 3.921322 2.560261 1.535513 0.000000 16 C 5.443044 2.968050 2.521221 1.506488 2.487534 17 C 7.220547 4.774718 4.810149 3.917152 4.684108 18 C 6.668189 4.355193 4.256188 3.668885 4.359729 19 C 10.329962 8.891810 8.888831 8.909319 9.277099 20 C 7.372271 5.318686 5.261154 4.931383 5.495142 21 C 8.340707 6.338489 6.491793 6.137531 6.787175 22 C 9.211557 7.410084 7.553832 7.333987 7.902587 23 C 9.215180 7.603559 7.587584 7.528063 7.942553 24 C 8.348286 6.779937 6.569672 6.589161 6.879226 25 C 7.384123 5.594754 5.322137 5.229793 5.568141 26 C 3.218370 2.512413 1.526213 2.538119 3.003511 27 C 3.605801 3.567736 2.533153 3.629302 3.682380 28 C 4.237394 4.702496 3.806440 4.779010 4.685045 29 C 4.539648 5.064370 4.351024 5.133846 5.126175 30 C 4.232487 4.383413 3.849062 4.427643 4.658820 31 C 3.575545 3.107895 2.562988 3.125111 3.625026 32 H 3.131898 4.461699 5.200895 6.636379 7.615710 33 H 1.080479 2.854909 3.538966 4.813034 5.838246 34 H 4.374900 2.655384 1.924559 2.488000 3.075752 35 H 4.872792 2.750048 2.166480 1.092118 2.154503 36 H 8.144415 5.732661 5.869151 4.953827 5.684059 37 H 8.578709 6.487718 6.780995 6.303479 7.067173 38 H 10.039113 8.262333 8.510181 8.263374 8.883012 39 H 8.601993 7.243241 6.914412 7.064403 7.216266 40 H 6.851848 5.129382 4.619297 4.608353 4.789440 41 H 3.912855 3.807833 2.725425 3.871219 3.833247 42 H 5.363133 6.108945 5.433876 6.185494 6.094034 43 H 4.887300 5.066503 4.698351 5.102214 5.371830 44 H 2.733658 1.090369 2.190347 2.807927 4.226835 45 H 3.309008 1.090316 2.180529 2.761912 4.198676 46 H 6.023431 4.220497 2.781756 2.169498 1.092033 47 H 6.795373 4.715395 3.510905 2.171538 1.092349 48 H 5.800524 4.242391 2.824872 2.174000 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431303 0.000000 18 C 2.226553 1.365995 0.000000 19 C 7.734871 6.613683 5.702192 0.000000 20 C 3.596568 2.537525 1.474682 4.227592 0.000000 21 C 4.716946 3.034808 2.503564 3.719587 1.400256 22 C 5.972916 4.411657 3.775471 2.453561 2.420879 23 C 6.316429 5.202737 4.266768 1.435432 2.792160 24 C 5.538464 4.939358 3.764799 2.453765 2.421008 25 C 4.155849 3.756638 2.486848 3.720090 1.399858 26 C 3.866661 6.243096 5.748575 10.258893 6.749621 27 C 4.882240 7.240908 6.555011 10.498391 7.364132 28 C 6.137922 8.534785 7.909055 11.834235 8.745656 29 C 6.585778 8.991411 8.551384 12.879785 9.539323 30 C 5.874216 8.214106 7.955363 12.694140 9.079961 31 C 4.527816 6.848273 6.598243 11.451419 7.747373 32 H 6.812128 8.021145 7.118985 8.896179 7.198935 33 H 5.697783 7.608888 7.193385 11.235042 8.049755 34 H 2.452951 4.195217 3.175473 7.072035 3.772321 35 H 2.120053 4.267290 4.329111 9.790034 5.699085 36 H 3.489707 1.079779 2.208782 6.611439 2.940085 37 H 4.822914 2.753611 2.729247 4.584753 2.161145 38 H 6.859528 5.077170 4.648630 2.675386 3.403678 39 H 6.179898 5.875694 4.633377 2.675720 3.403976 40 H 3.778626 4.023023 2.686502 4.593576 2.150935 41 H 4.904161 7.143510 6.283557 9.740455 6.905609 42 H 7.650964 10.059222 9.629225 13.898432 10.611221 43 H 6.517816 8.773181 8.654897 13.585913 9.854574 44 H 3.356371 5.095565 4.951263 9.788088 6.059551 45 H 2.579475 3.930661 3.508987 8.030084 4.423386 46 H 2.771826 4.805957 4.202474 8.590474 5.102905 47 H 2.697444 4.501237 4.416770 9.468412 5.611706 48 H 3.440383 5.716593 5.412553 10.249661 6.538527 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407632 1.399690 0.000000 24 C 2.789237 2.426704 1.399135 0.000000 25 C 2.414398 2.789158 2.407565 1.386121 0.000000 26 C 8.005881 9.042454 8.998152 7.904902 6.702722 27 C 8.678923 9.581183 9.337752 8.132013 7.056851 28 C 10.062124 10.964484 10.698266 9.472380 8.421635 29 C 10.818343 11.820394 11.681043 10.510609 9.378357 30 C 10.293805 11.396409 11.419647 10.343305 9.121420 31 C 8.937321 10.064366 10.147789 9.122080 7.867785 32 H 7.957043 8.390716 8.115135 7.366432 6.878105 33 H 9.046792 10.005186 10.067666 9.183047 8.135577 34 H 5.091686 5.978348 5.818343 4.709313 3.526918 35 H 6.793388 8.061470 8.385713 7.534681 6.162432 36 H 2.942672 4.262019 5.272434 5.281527 4.281321 37 H 1.084399 2.133400 3.385690 3.873400 3.401982 38 H 2.146848 1.083862 2.157577 3.408476 3.872994 39 H 3.873211 3.408589 2.157013 1.083981 2.147637 40 H 3.395693 3.872709 3.390742 2.142440 1.083568 41 H 8.239077 9.026404 8.651039 7.392566 6.419250 42 H 11.896342 12.887245 12.719887 11.529808 10.419485 43 H 11.021427 12.176206 12.282795 11.252783 9.998153 44 H 6.996820 8.149194 8.469620 7.717767 6.493586 45 H 5.341628 6.429122 6.724772 6.024484 4.851721 46 H 6.461678 7.448793 7.319115 6.159415 4.927949 47 H 6.817098 7.974631 8.117441 7.144900 5.828543 48 H 7.844179 8.946289 8.938084 7.824668 6.542601 26 27 28 29 30 26 C 0.000000 27 C 1.393747 0.000000 28 C 2.405787 1.385307 0.000000 29 C 2.825213 2.428906 1.384945 0.000000 30 C 2.443014 2.785963 2.380722 1.390395 0.000000 31 C 1.394883 2.378962 2.720494 2.394069 1.384307 32 H 5.559826 5.492757 6.270211 7.037680 7.091169 33 H 3.049875 3.543571 3.918337 3.899885 3.446057 34 H 3.196765 3.609129 4.993469 5.876973 5.634924 35 H 2.758493 4.040216 4.998764 5.055816 4.099562 36 H 7.296731 8.316091 9.604938 10.031196 9.209407 37 H 8.304529 9.118283 10.487110 11.128954 10.480087 38 H 10.013759 10.597295 11.981474 12.807261 12.337562 39 H 8.131978 8.174656 9.461967 10.592992 10.567311 40 H 5.898333 6.137681 7.480729 8.486334 8.320404 41 H 2.146039 1.081634 2.145992 3.402900 3.867491 42 H 3.908190 3.404883 2.147699 1.083159 2.162218 43 H 3.410123 3.868858 3.377256 2.162199 1.083387 44 H 2.752648 3.992856 4.928395 4.987679 4.059015 45 H 3.461363 4.469118 5.690030 6.121638 5.430983 46 H 3.332348 3.678423 4.770670 5.476079 5.248212 47 H 4.010190 4.743064 5.666808 5.989981 5.425502 48 H 2.668770 3.205978 3.956768 4.270946 3.875553 31 32 33 34 35 31 C 0.000000 32 H 6.399922 0.000000 33 H 2.983960 4.162716 0.000000 34 H 4.434772 5.025357 4.939894 0.000000 35 H 2.823912 7.125628 4.718007 3.490877 0.000000 36 H 7.845917 8.835132 8.537632 5.235441 5.212359 37 H 9.101436 8.414659 9.218323 5.622136 6.806289 38 H 10.990882 9.137088 10.836848 6.999051 8.928247 39 H 9.422559 7.414441 9.463313 4.995972 8.072167 40 H 7.124784 6.525270 7.563460 2.752433 5.623839 41 H 3.367023 5.154646 4.126543 3.169547 4.522707 42 H 3.386791 7.796116 4.661878 6.930388 6.063095 43 H 2.135603 7.883758 3.961905 6.556501 4.572255 44 H 2.821660 5.161007 2.696170 3.633750 2.562650 45 H 4.113863 4.605358 3.796691 2.539949 3.070291 46 H 4.258874 7.389772 6.180173 2.647750 3.061399 47 H 4.432667 8.586457 6.758269 3.888940 2.512515 48 H 3.076707 7.833374 5.640835 3.742837 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.336652 0.000000 38 H 4.726956 2.457387 0.000000 39 H 6.291889 4.957340 4.303463 0.000000 40 H 4.747505 4.298107 4.956554 2.472105 0.000000 41 H 8.219239 8.789943 10.064822 7.332724 5.455392 42 H 11.095125 12.212021 13.878618 11.571423 9.507758 43 H 9.719435 11.124016 13.085598 11.529178 9.238649 44 H 5.985596 7.000119 8.945352 8.242502 6.076086 45 H 4.836116 5.447210 7.241084 6.599092 4.561492 46 H 5.816861 6.899210 8.475755 6.380624 4.040561 47 H 5.393263 7.007584 8.908493 7.555856 5.157672 48 H 6.714445 8.125926 9.936809 8.085666 5.700146 41 42 43 44 45 41 H 0.000000 42 H 4.287897 0.000000 43 H 4.950470 2.518469 0.000000 44 H 4.475670 5.984622 4.538828 0.000000 45 H 4.538477 7.176800 6.087556 1.771969 0.000000 46 H 3.518077 6.435951 6.082626 4.762059 4.411324 47 H 4.911960 6.909428 6.005906 4.906903 4.853041 48 H 3.564027 5.172171 4.573707 4.424120 4.756285 46 47 48 46 H 0.000000 47 H 1.775957 0.000000 48 H 1.774634 1.771164 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319087 0.0729735 0.0655482 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4815933467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4391370520 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000038 0.000066 -0.000084 Rot= 1.000000 -0.000003 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3672 3560. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3673 3560. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738101 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 -0.000002174 0.000000769 0.000005689 2 9 0.000000263 0.000002900 0.000002283 3 9 -0.000001039 -0.000000587 -0.000001568 4 8 -0.000000131 0.000000649 -0.000002857 5 7 0.000000004 0.000000619 0.000002588 6 7 -0.000001888 -0.000003240 0.000000136 7 7 0.000000250 0.000006872 -0.000007156 8 7 0.000005474 -0.000000732 -0.000000983 9 7 0.000002184 -0.000004414 0.000002083 10 6 0.000003057 -0.000005863 0.000000749 11 6 0.000007055 -0.000003153 -0.000004454 12 6 0.000003937 -0.000000060 0.000000156 13 6 0.000003785 -0.000004309 0.000007539 14 6 -0.000008845 0.000002608 -0.000001763 15 6 -0.000000460 -0.000001771 -0.000002258 16 6 0.000001686 0.000009752 -0.000006263 17 6 0.000001864 0.000001175 -0.000000320 18 6 -0.000000215 -0.000000481 0.000005343 19 6 -0.000000642 -0.000002231 -0.000003003 20 6 -0.000005542 0.000000636 0.000002053 21 6 -0.000002185 0.000001705 -0.000005032 22 6 0.000002809 -0.000001412 0.000003817 23 6 -0.000002721 -0.000002030 0.000001779 24 6 0.000002017 0.000000932 -0.000008485 25 6 0.000002697 -0.000001023 -0.000001261 26 6 -0.000002117 0.000003894 0.000001815 27 6 -0.000000593 0.000002002 -0.000000589 28 6 0.000000683 -0.000004123 -0.000001998 29 6 -0.000001966 0.000002382 0.000003896 30 6 -0.000002445 0.000003965 -0.000002930 31 6 -0.000000326 -0.000002701 0.000000697 32 1 0.000003468 -0.000001863 0.000001069 33 1 0.000001362 0.000000660 0.000003300 34 1 -0.000001713 0.000000206 0.000001742 35 1 0.000003105 -0.000001241 0.000001305 36 1 -0.000000286 0.000000687 0.000000301 37 1 0.000001236 -0.000000944 -0.000000150 38 1 -0.000000654 -0.000001175 -0.000000771 39 1 -0.000001340 -0.000003340 -0.000002496 40 1 -0.000001925 -0.000002432 -0.000001324 41 1 -0.000001311 -0.000000700 -0.000000390 42 1 0.000000330 0.000000992 -0.000001167 43 1 0.000000083 0.000001540 0.000002052 44 1 0.000001423 -0.000000064 0.000003019 45 1 -0.000002128 -0.000000723 -0.000001498 46 1 -0.000002153 -0.000000548 -0.000000477 47 1 -0.000001548 0.000003665 0.000001394 48 1 -0.000002426 0.000002547 0.000004388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009752 RMS 0.000002923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008110 RMS 0.000001586 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 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 DE= 2.73D-09 DEPred=-4.29D-11 R=-6.38D+01 Trust test=-6.38D+01 RLast= 5.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00001 0.00014 0.00084 0.00161 Eigenvalues --- 0.00372 0.00489 0.00699 0.00752 0.00890 Eigenvalues --- 0.01027 0.01251 0.01302 0.01442 0.01625 Eigenvalues --- 0.01681 0.01815 0.01889 0.01935 0.02008 Eigenvalues --- 0.02061 0.02153 0.02156 0.02162 0.02220 Eigenvalues --- 0.02323 0.02374 0.02425 0.02530 0.02686 Eigenvalues --- 0.02824 0.02860 0.03389 0.03603 0.03790 Eigenvalues --- 0.04229 0.04432 0.04710 0.04844 0.05072 Eigenvalues --- 0.05344 0.05441 0.05534 0.05751 0.06496 Eigenvalues --- 0.07038 0.07434 0.08080 0.08301 0.08638 Eigenvalues --- 0.09391 0.11207 0.11657 0.12759 0.13060 Eigenvalues --- 0.13253 0.13704 0.14121 0.14447 0.14528 Eigenvalues --- 0.14742 0.15209 0.15515 0.15726 0.15884 Eigenvalues --- 0.16146 0.16485 0.16708 0.17593 0.17832 Eigenvalues --- 0.19328 0.19586 0.19727 0.20131 0.20940 Eigenvalues --- 0.21241 0.21697 0.22057 0.22697 0.22951 Eigenvalues --- 0.23352 0.24227 0.24608 0.24892 0.25705 Eigenvalues --- 0.26062 0.26868 0.26974 0.28704 0.28989 Eigenvalues --- 0.29900 0.30509 0.31431 0.32183 0.32675 Eigenvalues --- 0.33068 0.33847 0.34036 0.34103 0.34234 Eigenvalues --- 0.34857 0.34945 0.35302 0.35382 0.35529 Eigenvalues --- 0.35582 0.35672 0.35735 0.36151 0.36253 Eigenvalues --- 0.36293 0.36837 0.37199 0.37821 0.38783 Eigenvalues --- 0.40125 0.40914 0.41785 0.42034 0.42319 Eigenvalues --- 0.42959 0.43976 0.45010 0.45734 0.46797 Eigenvalues --- 0.47435 0.47999 0.48513 0.48967 0.49276 Eigenvalues --- 0.50100 0.51404 0.52441 0.53576 0.57662 Eigenvalues --- 0.58996 0.62200 1.25770 Eigenvalue 1 is 2.83D-11 Eigenvector: D31 D30 D37 D36 D32 1 -0.23650 -0.22961 -0.22305 -0.21616 -0.20983 D52 D34 D38 D33 D48 1 -0.20117 -0.19960 -0.19638 -0.19271 -0.17479 Eigenvalue 2 is 5.70D-06 Eigenvector: D65 D63 D6 D5 D7 1 0.24841 0.24030 0.21351 0.20036 0.19742 D67 D66 D76 D64 D54 1 0.19210 0.17854 -0.17806 0.17042 0.15710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 256 255 254 253 252 RFO step: Lambda=-1.32746830D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00920 0.65360 0.31250 -0.01615 0.04084 Iteration 1 RMS(Cart)= 0.00014423 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 3.27536 0.00000 0.00002 0.00000 0.00002 3.27538 R2 3.24658 0.00000 -0.00001 0.00000 -0.00001 3.24657 R3 2.55984 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65409 0.00000 -0.00001 0.00000 -0.00001 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 -0.00001 2.55558 R8 2.54011 0.00000 0.00001 0.00000 0.00001 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56895 0.00001 0.00002 0.00000 0.00002 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49732 R13 2.46222 0.00001 0.00001 0.00000 0.00001 2.46223 R14 2.60715 0.00000 0.00001 0.00000 0.00001 2.60716 R15 2.19181 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04248 0.00000 0.00001 0.00000 0.00001 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93580 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 -0.00001 2.06049 R20 2.06040 0.00000 0.00000 0.00000 -0.00001 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88412 0.00000 0.00001 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00001 0.00000 0.00001 2.90171 R24 2.84685 0.00000 -0.00001 0.00000 -0.00002 2.84683 R25 2.06380 0.00000 -0.00001 0.00000 -0.00001 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 -0.00001 0.00000 -0.00001 2.06410 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78675 0.00000 -0.00001 0.00000 -0.00001 2.78673 R32 2.71257 0.00000 0.00001 0.00000 0.00001 2.71258 R33 2.64610 0.00000 -0.00001 0.00000 -0.00001 2.64609 R34 2.64535 0.00000 0.00001 0.00000 0.00001 2.64536 R35 2.61840 0.00000 0.00001 0.00000 0.00001 2.61841 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64398 0.00001 0.00002 0.00000 0.00002 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00001 0.00000 0.00001 2.61717 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 2.61596 0.00000 0.00001 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86064 0.00000 -0.00002 0.00000 -0.00002 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78573 0.00000 -0.00001 0.00000 -0.00001 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 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 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86026 0.00000 0.00003 0.00000 0.00003 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00001 1.93135 A19 1.91789 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89711 0.00000 -0.00003 0.00000 -0.00003 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92944 0.00000 0.00001 0.00000 0.00001 1.92945 A23 1.86963 0.00000 0.00001 0.00000 0.00001 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00001 0.00001 1.90811 A26 1.92757 0.00000 -0.00003 -0.00001 -0.00003 1.92753 A27 1.94412 0.00000 0.00001 0.00000 0.00001 1.94413 A28 1.92663 0.00000 -0.00001 0.00000 -0.00001 1.92662 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91485 0.00000 -0.00001 0.00000 -0.00001 1.91484 A31 1.90223 0.00000 -0.00001 0.00001 0.00000 1.90223 A32 1.88994 0.00000 0.00001 0.00000 0.00001 1.88995 A33 1.92283 0.00000 0.00002 0.00000 0.00002 1.92286 A34 1.92532 0.00000 -0.00002 0.00000 -0.00002 1.92531 A35 1.92880 0.00000 -0.00002 0.00000 -0.00002 1.92877 A36 1.89866 0.00000 0.00001 0.00000 0.00000 1.89866 A37 1.89666 0.00000 0.00001 0.00000 0.00001 1.89667 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 -0.00001 2.14640 A41 2.15191 0.00000 0.00001 0.00000 0.00001 2.15192 A42 1.92594 0.00000 0.00001 0.00000 0.00001 1.92595 A43 2.10974 0.00000 -0.00001 0.00000 -0.00001 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08176 A47 2.20845 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11337 0.00000 -0.00001 0.00000 -0.00001 2.11336 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09922 0.00000 -0.00001 0.00000 -0.00001 2.09921 A56 2.09599 0.00000 0.00001 0.00000 0.00001 2.09600 A57 2.09187 0.00000 -0.00002 0.00000 -0.00002 2.09185 A58 2.09283 0.00000 0.00002 0.00000 0.00002 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 -0.00001 0.00000 -0.00001 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00001 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00001 2.09304 A70 2.08885 0.00000 -0.00001 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06889 0.00000 0.00001 0.00000 0.00001 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13826 0.00000 -0.00001 0.00000 -0.00001 2.13825 A75 2.06200 0.00000 0.00001 0.00000 0.00001 2.06200 A76 2.10257 0.00000 -0.00002 0.00000 -0.00001 2.10256 A77 2.11862 0.00000 0.00001 0.00000 0.00001 2.11862 A78 2.08164 0.00000 -0.00001 0.00000 -0.00001 2.08163 A79 2.11827 0.00000 0.00001 0.00000 0.00001 2.11828 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14767 0.00000 0.00000 0.00000 0.00001 2.14768 A84 3.14155 0.00000 -0.00005 0.00000 -0.00004 3.14151 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12774 0.00000 -0.00013 0.00000 -0.00013 3.12762 D3 0.00806 0.00000 0.00001 0.00000 0.00000 0.00806 D4 -3.11312 0.00000 0.00002 -0.00001 0.00001 -3.11311 D5 1.26456 0.00000 -0.00007 0.00000 -0.00008 1.26448 D6 -0.84887 0.00000 -0.00008 0.00000 -0.00009 -0.84895 D7 -2.94992 0.00000 -0.00006 0.00000 -0.00006 -2.94998 D8 0.00506 0.00000 0.00001 0.00000 0.00002 0.00508 D9 3.08670 0.00000 -0.00003 0.00001 -0.00003 3.08668 D10 -0.00606 0.00000 -0.00002 0.00000 -0.00002 -0.00608 D11 -3.14020 0.00000 0.00006 0.00000 0.00006 -3.14014 D12 -3.08135 0.00000 0.00003 0.00000 0.00002 -3.08132 D13 0.06770 0.00000 0.00011 0.00000 0.00011 0.06781 D14 -1.58258 0.00000 -0.00001 -0.00002 -0.00003 -1.58261 D15 2.55899 0.00000 -0.00002 -0.00002 -0.00004 2.55895 D16 0.51528 0.00000 -0.00001 -0.00002 -0.00002 0.51525 D17 1.48608 0.00000 -0.00007 -0.00001 -0.00008 1.48600 D18 -0.65553 0.00000 -0.00008 -0.00001 -0.00009 -0.65563 D19 -2.69925 0.00000 -0.00006 -0.00001 -0.00008 -2.69932 D20 -0.00262 0.00000 0.00000 -0.00001 -0.00001 -0.00262 D21 3.13203 0.00000 -0.00003 0.00000 -0.00004 3.13199 D22 -0.00084 0.00000 -0.00001 0.00001 -0.00001 -0.00085 D23 -3.13536 0.00000 0.00002 0.00000 0.00002 -3.13534 D24 0.00410 0.00000 0.00002 0.00000 0.00002 0.00411 D25 3.13789 0.00000 -0.00006 -0.00001 -0.00007 3.13782 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13596 0.00000 0.00012 0.00000 0.00012 -3.13583 D28 0.01515 0.00000 0.00001 -0.00001 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 -0.00001 -0.00001 -3.13631 D30 0.95269 0.00000 0.00003 0.00002 0.00005 0.95274 D31 3.07481 0.00000 0.00004 0.00002 0.00007 3.07488 D32 -1.09204 0.00000 0.00001 0.00002 0.00003 -1.09200 D33 3.07677 0.00000 0.00004 0.00002 0.00006 3.07683 D34 -1.08430 0.00000 0.00005 0.00002 0.00008 -1.08422 D35 1.03204 0.00000 0.00002 0.00002 0.00004 1.03208 D36 -1.11122 0.00000 0.00000 0.00002 0.00002 -1.11120 D37 1.01089 0.00000 0.00002 0.00002 0.00004 1.01093 D38 3.12723 0.00000 -0.00001 0.00002 0.00001 3.12724 D39 -1.04235 0.00000 0.00002 0.00000 0.00002 -1.04233 D40 1.08945 0.00000 0.00001 0.00000 0.00001 1.08946 D41 -3.13062 0.00000 0.00002 -0.00001 0.00001 -3.13061 D42 3.12829 0.00000 0.00001 0.00000 0.00001 3.12830 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00001 -0.00001 0.00000 1.04002 D45 1.02370 0.00000 0.00002 -0.00001 0.00002 1.02372 D46 -3.12768 0.00000 0.00001 -0.00001 0.00000 -3.12768 D47 -1.06457 0.00000 0.00003 -0.00001 0.00001 -1.06456 D48 -0.02885 0.00000 0.00006 0.00003 0.00008 -0.02876 D49 -3.13851 0.00000 0.00001 0.00000 0.00001 -3.13849 D50 2.04338 0.00000 0.00007 0.00002 0.00009 2.04348 D51 -1.06628 0.00000 0.00002 0.00000 0.00002 -1.06625 D52 -2.13109 0.00000 0.00005 0.00003 0.00008 -2.13101 D53 1.04243 0.00000 0.00000 0.00001 0.00001 1.04244 D54 1.00704 0.00000 0.00002 -0.00001 0.00001 1.00704 D55 3.10349 0.00000 0.00003 -0.00001 0.00001 3.10351 D56 -1.08916 0.00000 0.00000 -0.00001 -0.00001 -1.08918 D57 -1.13156 0.00000 0.00003 -0.00001 0.00002 -1.13154 D58 0.96490 0.00000 0.00004 -0.00001 0.00003 0.96492 D59 3.05542 0.00000 0.00001 -0.00001 0.00000 3.05543 D60 3.08500 0.00000 0.00002 -0.00001 0.00001 3.08501 D61 -1.10173 0.00000 0.00003 -0.00001 0.00002 -1.10171 D62 0.98880 0.00000 0.00001 -0.00001 0.00000 0.98879 D63 2.36945 0.00000 0.00021 -0.00003 0.00019 2.36964 D64 -0.78759 0.00000 0.00008 -0.00003 0.00005 -0.78754 D65 -1.76479 0.00000 0.00022 -0.00003 0.00019 -1.76461 D66 1.36135 0.00000 0.00008 -0.00003 0.00005 1.36140 D67 0.30943 0.00000 0.00021 -0.00002 0.00018 0.30962 D68 -2.84761 0.00000 0.00007 -0.00002 0.00005 -2.84756 D69 -0.01465 0.00000 -0.00001 0.00001 0.00000 -0.01465 D70 3.13764 0.00000 0.00000 0.00001 0.00001 3.13765 D71 3.10447 0.00000 -0.00002 0.00002 -0.00001 3.10446 D72 -0.02642 0.00000 -0.00002 0.00002 0.00000 -0.02642 D73 2.83197 0.00000 -0.00001 0.00001 0.00001 2.83198 D74 -0.30741 0.00000 0.00000 0.00001 0.00001 -0.30740 D75 -0.32081 0.00000 -0.00001 0.00001 0.00000 -0.32081 D76 2.82300 0.00000 -0.00001 0.00001 -0.00001 2.82300 D77 3.13258 0.00000 0.00001 -0.00001 0.00000 3.13258 D78 -0.02756 0.00000 0.00002 -0.00001 0.00001 -0.02754 D79 -0.01121 0.00000 0.00001 -0.00001 0.00000 -0.01121 D80 3.11183 0.00000 0.00002 -0.00001 0.00002 3.11185 D81 -3.13622 0.00000 -0.00002 0.00001 -0.00001 -3.13623 D82 -0.00111 0.00000 -0.00005 0.00001 -0.00004 -0.00114 D83 0.00755 0.00000 -0.00001 0.00000 -0.00001 0.00754 D84 -3.14053 0.00000 -0.00005 0.00001 -0.00004 -3.14057 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13919 0.00000 0.00002 0.00000 0.00002 3.13921 D87 -3.11602 0.00000 -0.00001 0.00001 -0.00001 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00001 0.01590 D89 3.13797 0.00000 0.00000 0.00001 0.00001 3.13798 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00604 0.00000 -0.00002 0.00001 -0.00001 0.00604 D92 -3.13153 0.00000 -0.00002 0.00000 -0.00002 -3.13155 D93 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D94 0.00314 0.00000 0.00004 -0.00001 0.00002 0.00317 D95 -0.00401 0.00000 -0.00001 0.00000 -0.00001 -0.00402 D96 3.14071 0.00000 0.00003 0.00000 0.00004 3.14075 D97 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 D98 -3.13511 0.00000 0.00005 0.00000 0.00004 -3.13507 D99 3.13843 0.00000 -0.00003 0.00000 -0.00003 3.13840 D100 0.00334 0.00000 0.00001 -0.00001 0.00000 0.00334 D101 -3.10962 0.00000 -0.00004 -0.00002 -0.00006 -3.10968 D102 0.02723 0.00000 -0.00002 -0.00002 -0.00004 0.02719 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13860 0.00000 0.00002 0.00000 0.00002 3.13862 D105 -0.02218 0.00000 0.00005 0.00002 0.00006 -0.02212 D106 3.10871 0.00000 0.00001 0.00003 0.00004 3.10875 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00190 0.00000 -0.00003 0.00001 -0.00003 -0.00193 D109 3.13915 0.00000 0.00001 0.00000 0.00001 3.13916 D110 -0.00047 0.00000 0.00004 -0.00001 0.00003 -0.00044 D111 0.00234 0.00000 -0.00001 0.00000 -0.00001 0.00233 D112 -3.13729 0.00000 0.00002 -0.00001 0.00001 -3.13727 D113 -3.14040 0.00000 -0.00002 0.00000 -0.00002 -3.14042 D114 0.00064 0.00000 -0.00001 0.00000 -0.00001 0.00063 D115 -0.00078 0.00000 -0.00005 0.00001 -0.00004 -0.00082 D116 3.14025 0.00000 -0.00003 0.00000 -0.00003 3.14023 D117 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D118 3.14115 0.00000 0.00001 0.00000 0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13177 0.00000 -0.00001 0.00000 0.00000 3.13176 D122 0.00069 0.00000 0.00003 -0.00001 0.00002 0.00071 D123 -0.00873 0.00000 0.00000 0.00001 0.00000 -0.00873 D124 -3.13981 0.00000 0.00003 0.00000 0.00003 -3.13979 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000621 0.000006 NO RMS Displacement 0.000144 0.000004 NO Predicted change in Energy=-2.609818D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992883 7.927874 6.677320 2 9 0 -2.006885 10.812483 2.835679 3 9 0 2.412106 9.469288 -0.000041 4 8 0 1.072995 8.393471 4.471320 5 7 0 1.117291 11.169805 5.084431 6 7 0 2.151893 10.906662 5.914627 7 7 0 2.699586 12.551046 4.462281 8 7 0 -0.511409 7.358207 6.486232 9 7 0 3.789654 4.281427 11.978417 10 6 0 3.071572 11.759493 5.503022 11 6 0 1.463984 12.145472 4.227296 12 6 0 -0.104833 10.396217 5.145377 13 6 0 -0.064451 9.169096 4.193499 14 6 0 -1.365197 8.319565 4.372210 15 6 0 -1.373814 7.104374 3.433567 16 6 0 -1.499396 7.859412 5.800401 17 6 0 -2.209260 7.235766 8.040580 18 6 0 -0.890965 7.007119 7.765336 19 6 0 2.997726 4.743871 11.268296 20 6 0 0.109641 6.428896 8.681365 21 6 0 -0.108418 6.398352 10.064195 22 6 0 0.832775 5.843411 10.916303 23 6 0 2.017417 5.315906 10.389524 24 6 0 2.251170 5.348681 9.010432 25 6 0 1.300510 5.902445 8.167271 26 6 0 0.062531 9.652432 2.751419 27 6 0 1.188037 9.325426 1.997205 28 6 0 1.313333 9.799602 0.701622 29 6 0 0.353051 10.600209 0.105830 30 6 0 -0.775470 10.932596 0.846879 31 6 0 -0.899153 10.457819 2.141330 32 1 0 4.042689 11.816837 5.974035 33 1 0 0.794423 12.524889 3.468902 34 1 0 0.904585 7.946486 5.320467 35 1 0 -2.219771 8.957195 4.135908 36 1 0 -2.757774 7.022183 8.945808 37 1 0 -1.011554 6.825526 10.485840 38 1 0 0.658200 5.825234 11.985859 39 1 0 3.169847 4.940128 8.605300 40 1 0 1.475315 5.924131 7.098115 41 1 0 1.961316 8.705370 2.430223 42 1 0 0.485559 10.953702 -0.909415 43 1 0 -1.558769 11.555890 0.432545 44 1 0 -0.946176 11.045236 4.900810 45 1 0 -0.210186 10.061517 6.177685 46 1 0 -0.494666 6.482413 3.614676 47 1 0 -2.270444 6.503054 3.599975 48 1 0 -1.365094 7.426794 2.389997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904219 0.000000 3 F 8.727944 5.419683 0.000000 4 O 4.649148 4.244125 4.789955 0.000000 5 N 5.471832 3.865882 5.515447 2.843572 0.000000 6 N 5.993629 5.175347 6.092376 3.092456 1.352357 7 N 7.660569 5.274402 5.430672 4.464450 2.190561 8 N 2.553184 5.243568 7.421276 2.764413 4.375613 9 N 9.348851 12.642951 13.126118 8.980292 10.105361 10 C 7.268967 5.813972 5.996969 4.048311 2.083786 11 C 6.607148 3.969936 5.092275 3.780202 1.344173 12 C 4.096388 3.020891 5.802543 2.419220 1.447667 13 C 4.035556 2.883998 4.879470 1.404479 2.488597 14 C 2.848914 2.997888 5.891219 2.441325 3.846281 15 C 3.717724 3.808978 5.631667 2.953908 5.045660 16 C 1.733256 4.215180 7.178905 2.944294 4.279996 17 C 1.718009 6.318611 9.539247 4.985287 5.939817 18 C 2.539611 6.326735 8.790542 4.077946 5.343061 19 C 8.191601 11.531835 12.233068 7.951293 9.114212 20 C 3.986074 7.607073 9.482201 4.744690 6.035687 21 C 4.704306 8.679872 10.820006 6.054460 7.004797 22 C 6.078620 9.902112 11.610678 6.935295 7.903300 23 C 6.760616 10.171918 11.195955 6.737097 7.951250 24 C 6.292515 9.279641 9.909285 5.591277 7.112289 25 C 4.975494 7.967007 8.981258 4.462849 6.105944 26 C 5.265202 2.373878 3.622786 2.358831 2.976220 27 C 6.429364 3.622417 2.346920 2.646322 3.596902 28 C 7.599725 4.074798 1.344894 4.030582 4.596184 29 C 7.843541 3.614753 2.351573 4.944241 5.069021 30 C 6.923823 2.342251 3.608211 4.795890 4.647114 31 C 5.599958 1.354613 4.065354 3.685072 3.637969 32 H 8.069567 6.888784 6.622641 4.774586 3.125380 33 H 6.765366 3.343746 4.897669 4.260406 2.133174 34 H 4.126943 4.781711 5.735795 0.974272 3.238941 35 H 2.848856 2.275524 6.230778 3.357468 4.114769 36 H 2.453893 7.229376 10.618107 6.047831 6.865066 37 H 4.432342 8.683977 11.343043 6.555779 7.251204 38 H 6.777321 10.756445 12.649787 7.952118 8.740990 39 H 7.114982 9.724795 9.753940 5.780325 7.444353 40 H 4.914961 7.361390 7.989339 3.627610 5.630293 41 H 6.571638 4.511202 2.587076 2.247771 3.718957 42 H 8.877710 4.500884 2.596542 5.987668 6.030918 43 H 7.363179 2.555096 4.506538 5.765308 5.380558 44 H 4.130731 2.333247 6.146544 3.360561 2.075363 45 H 3.541958 3.867956 6.737317 2.709356 2.045899 46 H 4.208353 4.652220 5.516967 2.616017 5.170129 47 H 3.467288 4.384608 6.609458 3.938464 5.954740 48 H 4.613233 3.474682 4.914398 3.348230 5.237589 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 4.473415 6.432142 0.000000 9 N 9.129379 11.227963 7.624291 0.000000 10 C 1.320056 1.359438 5.759841 9.918057 0.000000 11 C 2.203395 1.321523 5.650033 11.284140 2.088251 12 C 2.438260 3.602038 3.345549 9.962335 3.475051 13 C 3.300545 4.376041 2.955624 9.967366 4.273131 14 C 4.630556 5.868221 2.474318 10.036604 5.726846 15 C 5.748362 6.878741 3.182285 10.375206 6.761230 16 C 4.757172 6.436882 1.302954 8.885038 6.016046 17 C 6.083980 8.071753 2.305143 7.760260 7.402060 18 C 5.281150 7.384941 1.379649 6.862044 6.588233 19 C 8.207144 10.361598 6.482046 1.159860 9.080903 20 C 5.645886 7.873323 2.463317 5.387455 6.876784 21 C 6.530910 8.781912 3.726331 4.831209 7.723890 22 C 7.238325 9.493775 4.871033 3.508705 8.325614 23 C 7.162356 9.377890 5.079531 2.595294 8.155302 24 C 6.362785 8.529996 4.247543 3.509259 7.353469 25 C 5.553508 7.738751 2.868481 4.832015 6.673821 26 C 3.993045 4.275871 4.420600 11.308255 4.589701 27 C 4.333073 4.331975 5.187430 11.481939 4.665098 28 C 5.394829 4.861553 6.538487 12.796426 5.475949 29 C 6.088667 5.318897 7.208842 13.881483 6.153372 30 C 5.852538 5.269396 6.681938 13.747347 6.096160 31 C 4.873203 4.766481 5.351272 12.526013 5.363020 32 H 2.099299 2.151369 6.393867 9.638414 1.080838 33 H 3.231556 2.148752 6.124058 12.220390 3.147838 34 H 3.266718 5.016023 1.926168 8.129242 4.389553 35 H 5.106438 6.101013 3.316517 10.930734 6.141676 36 H 6.955722 8.969567 3.347922 7.718632 8.262939 37 H 6.896308 9.101506 4.065803 5.634876 8.114457 38 H 8.056791 10.296020 5.827854 3.491332 9.114108 39 H 6.623857 8.678239 4.887658 3.492272 7.492498 40 H 5.165658 7.236192 2.525480 5.645528 6.256501 41 H 4.125904 4.411749 4.937655 10.680922 4.472408 42 H 7.024701 6.025657 8.283546 14.883968 6.961042 43 H 6.651596 5.946655 7.440742 14.657101 6.869589 44 H 3.262676 3.968798 4.036925 10.875188 4.124938 45 H 2.522476 4.196087 2.737484 9.113542 3.756092 46 H 5.645178 6.910137 3.002188 9.651523 6.643153 47 H 6.656308 7.875467 3.486542 10.576328 7.732326 48 H 6.074676 6.861046 4.184809 11.331485 6.938819 11 12 13 14 15 11 C 0.000000 12 C 2.522687 0.000000 13 C 3.346053 1.553554 0.000000 14 C 4.760550 2.549272 1.563835 0.000000 15 C 5.839158 3.921331 2.560274 1.535517 0.000000 16 C 5.443031 2.968036 2.521204 1.506479 2.487520 17 C 7.220739 4.774857 4.810198 3.917141 4.683994 18 C 6.668296 4.355246 4.256205 3.668884 4.359681 19 C 10.330138 8.891852 8.888887 8.909360 9.277140 20 C 7.372395 5.318726 5.261173 4.931388 5.495115 21 C 8.340937 6.338589 6.491843 6.137528 6.787114 22 C 9.211797 7.410178 7.553892 7.334001 7.902557 23 C 9.215330 7.603590 7.587619 7.528088 7.942569 24 C 8.348318 6.779899 6.569667 6.589186 6.879273 25 C 7.384139 5.594713 5.322123 5.229813 5.568177 26 C 3.218312 2.512422 1.526215 2.538091 3.003500 27 C 3.605844 3.567786 2.533155 3.629244 3.682294 28 C 4.237473 4.702564 3.806446 4.778939 4.684927 29 C 4.539658 5.064416 4.351027 5.133782 5.126086 30 C 4.232428 4.383440 3.849071 4.427604 4.658783 31 C 3.575450 3.107899 2.562993 3.125085 3.625020 32 H 3.131903 4.461701 5.200908 6.636414 7.615759 33 H 1.080478 2.854904 3.538934 4.812970 5.838192 34 H 4.374863 2.655327 1.924542 2.488030 3.075816 35 H 4.872731 2.750050 2.166477 1.092111 2.154499 36 H 8.144672 5.732842 5.869213 4.953813 5.683916 37 H 8.579014 6.487875 6.781067 6.303466 7.067074 38 H 10.039421 8.262463 8.510259 8.263381 8.882959 39 H 8.601969 7.243170 6.914394 7.064437 7.216345 40 H 6.851774 5.129289 4.619250 4.608380 4.789512 41 H 3.912941 3.807887 2.725421 3.871157 3.833143 42 H 5.363155 6.108998 5.433881 6.185430 6.093939 43 H 4.887206 5.066514 4.698356 5.102179 5.371809 44 H 2.733681 1.090365 2.190349 2.807896 4.226827 45 H 3.309037 1.090313 2.180515 2.761917 4.198679 46 H 6.023442 4.220531 2.781796 2.169519 1.092034 47 H 6.795319 4.715385 3.510905 2.171527 1.092347 48 H 5.800454 4.242387 2.824873 2.173984 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431305 0.000000 18 C 2.226558 1.365994 0.000000 19 C 7.734894 6.613652 5.702188 0.000000 20 C 3.596572 2.537507 1.474675 4.227595 0.000000 21 C 4.716933 3.034768 2.503544 3.719583 1.400250 22 C 5.972917 4.411622 3.775460 2.453549 2.420881 23 C 6.316442 5.202710 4.266761 1.435434 2.792161 24 C 5.538485 4.939346 3.764797 2.453791 2.421012 25 C 4.155872 3.756631 2.486850 3.720107 1.399862 26 C 3.866630 6.243119 5.748582 10.258974 6.749642 27 C 4.882191 7.240904 6.555008 10.498512 7.364158 28 C 6.137860 8.534765 7.909041 11.834365 8.745675 29 C 6.585717 8.991394 8.551368 12.879894 9.539335 30 C 5.874173 8.214113 7.955360 12.694222 9.079973 31 C 4.527782 6.848296 6.598245 11.451480 7.747383 32 H 6.812199 8.021451 7.119205 8.896516 7.199195 33 H 5.697734 7.609020 7.193446 11.235184 8.049834 34 H 2.452967 4.195256 3.175500 7.072105 3.772354 35 H 2.120048 4.267305 4.329118 9.790063 5.699091 36 H 3.489707 1.079780 2.208782 6.611388 2.940066 37 H 4.822888 2.753560 2.729223 4.584741 2.161139 38 H 6.859518 5.077120 4.648611 2.675374 3.403675 39 H 6.179928 5.875683 4.633378 2.675760 3.403980 40 H 3.778661 4.023023 2.686509 4.593600 2.150938 41 H 4.904108 7.143497 6.283550 9.740594 6.905637 42 H 7.650902 10.059200 9.629207 13.898548 10.611232 43 H 6.517772 8.773187 8.654888 13.585977 9.854577 44 H 3.356306 5.095645 4.951256 9.788077 6.059533 45 H 2.579471 3.930845 3.509051 8.030092 4.423419 46 H 2.771824 4.805830 4.202422 8.590532 5.102881 47 H 2.697424 4.501065 4.416704 9.468448 5.611669 48 H 3.440356 5.716484 5.412503 10.249706 6.538498 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399691 0.000000 24 C 2.789244 2.426715 1.399145 0.000000 25 C 2.414399 2.789165 2.407569 1.386121 0.000000 26 C 8.005933 9.042525 8.998204 7.904914 6.702719 27 C 8.678991 9.581281 9.337833 8.132042 7.056852 28 C 10.062189 10.964583 10.698350 9.472410 8.421633 29 C 10.818392 11.820474 11.681110 10.510630 9.378353 30 C 10.293846 11.396472 11.419698 10.343320 9.121418 31 C 8.937356 10.064417 10.147825 9.122083 7.867777 32 H 7.957454 8.391149 8.115440 7.366566 6.878216 33 H 9.046960 10.005369 10.067778 9.183063 8.135574 34 H 5.091744 5.978417 5.818392 4.709324 3.526919 35 H 6.793385 8.061479 8.385729 7.534698 6.162448 36 H 2.942626 4.261972 5.272395 5.281507 4.281309 37 H 1.084397 2.133400 3.385689 3.873405 3.401982 38 H 2.146848 1.083861 2.157585 3.408492 3.873001 39 H 3.873217 3.408601 2.157025 1.083981 2.147637 40 H 3.395692 3.872717 3.390750 2.142441 1.083569 41 H 8.239155 9.026515 8.651132 7.392600 6.419251 42 H 11.896392 12.887329 12.719958 11.529831 10.419480 43 H 11.021452 12.176251 12.282831 11.252788 9.998145 44 H 6.996851 8.149221 8.469597 7.717691 6.493509 45 H 5.341732 6.429206 6.724776 6.024413 4.851652 46 H 6.461622 7.448771 7.319143 6.159476 4.927996 47 H 6.816998 7.974570 8.117453 7.144972 5.828605 48 H 7.844121 8.946263 8.938101 7.824709 6.542627 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385307 0.000000 29 C 2.825212 2.428904 1.384949 0.000000 30 C 2.443019 2.785966 2.380730 1.390394 0.000000 31 C 1.394881 2.378960 2.720497 2.394066 1.384311 32 H 5.559817 5.492845 6.270324 7.037716 7.091141 33 H 3.049829 3.543640 3.918456 3.899931 3.446008 34 H 3.196766 3.609139 4.993479 5.876978 5.634929 35 H 2.758453 4.040148 4.998679 5.055733 4.099503 36 H 7.296766 8.316095 9.604924 10.031187 9.209426 37 H 8.304596 9.118367 10.487189 11.129016 10.480140 38 H 10.013848 10.597418 11.981602 12.807365 12.337643 39 H 8.131983 8.174676 9.461990 10.593010 10.567323 40 H 5.898301 6.137640 7.480684 8.486297 8.320379 41 H 2.146038 1.081635 2.145992 3.402901 3.867495 42 H 3.908192 3.404878 2.147696 1.083161 2.162223 43 H 3.410123 3.868860 3.377266 2.162204 1.083386 44 H 2.752684 3.992935 4.928505 4.987773 4.059087 45 H 3.461361 4.469146 5.690077 6.121671 5.431006 46 H 3.332372 3.678373 4.770585 5.476027 5.248208 47 H 4.010162 4.742968 5.666669 5.989862 5.425433 48 H 2.668746 3.205865 3.956615 4.270832 3.875503 31 32 33 34 35 31 C 0.000000 32 H 6.399872 0.000000 33 H 2.983861 4.162723 0.000000 34 H 4.434769 5.025381 4.939858 0.000000 35 H 2.823870 7.125635 4.717913 3.490890 0.000000 36 H 7.845954 8.835522 8.537821 5.235486 5.212376 37 H 9.101485 8.415161 9.218553 5.622208 6.806279 38 H 10.990948 9.137620 10.837089 6.999134 8.928249 39 H 9.422557 7.414482 9.463289 4.995972 8.072191 40 H 7.124756 6.525255 7.563386 2.752397 5.623860 41 H 3.367020 5.154798 4.126648 3.169558 4.522639 42 H 3.386794 7.796157 4.661940 6.930393 6.063013 43 H 2.135603 7.883688 3.961810 6.556500 4.572203 44 H 2.821701 5.161003 2.696186 3.633686 2.562623 45 H 4.113866 4.605384 3.796702 2.539860 3.070312 46 H 4.258898 7.389875 6.180172 2.647855 3.061407 47 H 4.432634 8.586507 6.758187 3.889010 2.512488 48 H 3.076695 7.833385 5.640756 3.742883 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336591 0.000000 38 H 4.726889 2.457380 0.000000 39 H 6.291868 4.957345 4.303482 0.000000 40 H 4.747498 4.298105 4.956561 2.472106 0.000000 41 H 8.219233 8.790036 10.064963 7.332747 5.455338 42 H 11.095110 12.212085 13.878727 11.571442 9.507720 43 H 9.719453 11.124052 13.085657 11.529182 9.238625 44 H 5.985721 7.000199 8.945410 8.242405 6.075976 45 H 4.836348 5.447387 7.241206 6.598982 4.561367 46 H 5.816699 6.899115 8.475711 6.380723 4.040650 47 H 5.393044 7.007420 8.908392 7.555977 5.157795 48 H 6.714307 8.125834 9.936763 8.085740 5.700201 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518485 0.000000 44 H 4.475744 5.984727 4.538880 0.000000 45 H 4.538505 7.176841 6.087566 1.771947 0.000000 46 H 3.517999 6.435889 6.082635 4.762075 4.411341 47 H 4.911854 6.909299 6.005851 4.906860 4.853031 48 H 3.563900 5.172052 4.573682 4.424115 4.756275 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771157 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319098 0.0729721 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4743156339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4318593920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000121 -0.000052 0.000069 Rot= 1.000000 0.000002 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3611 3361. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2802 2683. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 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 0.000000765 0.000001782 0.000001909 2 9 0.000000329 0.000001977 0.000001611 3 9 -0.000002525 -0.000000179 -0.000000442 4 8 -0.000000764 0.000000716 -0.000001140 5 7 0.000000813 -0.000000612 -0.000000090 6 7 0.000002365 -0.000000991 0.000000584 7 7 -0.000000088 -0.000000289 -0.000001381 8 7 0.000000033 -0.000000361 0.000000624 9 7 0.000000167 -0.000003199 -0.000001600 10 6 0.000001221 -0.000003390 -0.000000723 11 6 0.000004033 -0.000000007 0.000000538 12 6 0.000002318 0.000000020 -0.000000977 13 6 0.000000482 0.000000422 0.000000426 14 6 0.000000030 0.000001075 0.000000928 15 6 -0.000001024 0.000001121 0.000000396 16 6 -0.000001177 0.000000901 0.000000855 17 6 -0.000000256 0.000001511 0.000001140 18 6 -0.000001605 0.000001441 -0.000000086 19 6 0.000000376 -0.000002353 -0.000001688 20 6 0.000000025 0.000000094 0.000000572 21 6 0.000000847 -0.000000721 0.000000305 22 6 0.000000690 -0.000000573 -0.000001442 23 6 -0.000000752 -0.000002076 -0.000001969 24 6 -0.000001328 -0.000001741 -0.000000721 25 6 0.000000830 -0.000001151 -0.000000622 26 6 0.000000549 0.000000227 -0.000000111 27 6 0.000000031 0.000000188 -0.000000486 28 6 -0.000000914 -0.000000158 -0.000000542 29 6 0.000000181 0.000000417 0.000000465 30 6 -0.000000259 0.000001801 0.000000857 31 6 -0.000001634 0.000001391 0.000000455 32 1 0.000002304 -0.000002402 -0.000001218 33 1 0.000002366 -0.000000256 0.000000782 34 1 -0.000000446 -0.000001565 0.000000602 35 1 -0.000000228 0.000001532 0.000000553 36 1 0.000000574 0.000001048 0.000000611 37 1 0.000000756 -0.000000004 0.000000331 38 1 0.000000726 -0.000001089 -0.000000457 39 1 -0.000000825 -0.000002273 -0.000001647 40 1 -0.000001253 -0.000001173 -0.000000739 41 1 -0.000001489 -0.000000419 -0.000000699 42 1 -0.000000861 0.000000816 0.000000099 43 1 -0.000000141 0.000001888 0.000001163 44 1 0.000000186 0.000001455 0.000000260 45 1 0.000001467 0.000000068 0.000001007 46 1 -0.000002573 0.000001397 0.000000212 47 1 -0.000002415 0.000001851 0.000001049 48 1 -0.000001903 0.000001841 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004033 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002372 RMS 0.000000412 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 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 DE= -2.64D-09 DEPred=-2.61D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00003 0.00066 0.00175 0.00238 Eigenvalues --- 0.00341 0.00491 0.00556 0.00784 0.01033 Eigenvalues --- 0.01176 0.01370 0.01517 0.01650 0.01688 Eigenvalues --- 0.01840 0.01857 0.01881 0.01996 0.02084 Eigenvalues --- 0.02121 0.02133 0.02190 0.02197 0.02240 Eigenvalues --- 0.02326 0.02449 0.02521 0.02590 0.02700 Eigenvalues --- 0.02799 0.03070 0.03325 0.03472 0.03799 Eigenvalues --- 0.04235 0.04675 0.04742 0.04949 0.05199 Eigenvalues --- 0.05336 0.05560 0.05731 0.06034 0.06297 Eigenvalues --- 0.06850 0.07655 0.08081 0.08189 0.09256 Eigenvalues --- 0.10527 0.11283 0.11932 0.12422 0.13300 Eigenvalues --- 0.13534 0.13654 0.14291 0.14466 0.14629 Eigenvalues --- 0.14901 0.15367 0.15504 0.15869 0.15972 Eigenvalues --- 0.16092 0.16364 0.17239 0.17583 0.18302 Eigenvalues --- 0.19097 0.19965 0.20498 0.20878 0.21360 Eigenvalues --- 0.21707 0.21923 0.22209 0.22872 0.22897 Eigenvalues --- 0.23138 0.24272 0.24661 0.25109 0.25885 Eigenvalues --- 0.26113 0.26746 0.27945 0.28463 0.29038 Eigenvalues --- 0.29885 0.30318 0.30717 0.32501 0.32584 Eigenvalues --- 0.33291 0.33557 0.33915 0.34098 0.34191 Eigenvalues --- 0.34523 0.34822 0.35056 0.35432 0.35485 Eigenvalues --- 0.35658 0.35662 0.35708 0.35857 0.36209 Eigenvalues --- 0.36283 0.36672 0.37133 0.37629 0.38813 Eigenvalues --- 0.38985 0.40817 0.41339 0.41870 0.42482 Eigenvalues --- 0.43494 0.44383 0.45315 0.46278 0.47010 Eigenvalues --- 0.47282 0.48031 0.48317 0.48866 0.49174 Eigenvalues --- 0.50106 0.50436 0.51227 0.53290 0.57804 Eigenvalues --- 0.58219 0.61134 1.24112 Eigenvalue 1 is 1.49D-10 Eigenvector: D5 D7 D74 D76 D6 1 0.25753 0.23268 -0.22340 -0.21279 0.20341 D73 D75 D31 D34 D37 1 -0.19938 -0.18877 0.15264 0.14862 0.14431 Eigenvalue 2 is 2.73D-05 Eigenvector: D6 D7 D48 D50 D5 1 0.27589 0.22926 0.22124 0.22105 0.21601 D60 D61 D54 D52 D55 1 0.19751 0.17927 0.16912 0.15273 0.15088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 257 256 255 254 253 RFO step: Lambda=-8.79460357D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02851 0.00889 0.58153 0.38262 -0.00155 Iteration 1 RMS(Cart)= 0.00008362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 -0.00001 0.00000 2.55984 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00001 2.56897 R12 2.49732 0.00000 0.00000 0.00000 -0.00001 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60715 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 -0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00001 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00001 0.00001 1.86063 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 -0.00001 -0.00001 2.11299 A5 2.25552 0.00000 0.00000 0.00001 0.00001 2.25553 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00001 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92893 0.00000 0.00000 0.00000 0.00001 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 -0.00001 2.20985 A15 1.95449 0.00000 0.00000 -0.00001 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00001 0.00001 1.90064 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93135 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00001 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 -0.00001 -0.00001 1.91499 A25 1.90811 0.00000 -0.00001 0.00001 0.00000 1.90810 A26 1.92753 0.00000 0.00001 0.00000 0.00001 1.92755 A27 1.94413 0.00000 0.00000 0.00001 0.00001 1.94414 A28 1.92662 0.00000 0.00000 -0.00001 0.00000 1.92662 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91484 0.00000 0.00000 0.00001 0.00001 1.91484 A31 1.90223 0.00000 -0.00001 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 -0.00001 0.00000 1.88994 A33 1.92286 0.00000 0.00000 0.00001 0.00001 1.92286 A34 1.92531 0.00000 0.00000 0.00000 -0.00001 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89667 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00001 0.00001 2.10974 A44 2.24729 0.00000 0.00000 -0.00001 -0.00001 2.24729 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 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00001 0.00001 2.11337 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 -0.00001 -0.00001 2.09924 A67 2.13976 0.00000 0.00000 0.00001 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14151 0.00000 0.00000 0.00000 -0.00001 3.14150 A85 3.14189 0.00000 0.00000 -0.00001 -0.00002 3.14187 D1 0.00026 0.00000 0.00000 -0.00001 -0.00001 0.00025 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00806 0.00000 0.00000 0.00001 0.00001 0.00808 D4 -3.11311 0.00000 0.00001 -0.00002 -0.00001 -3.11311 D5 1.26448 0.00000 0.00000 -0.00005 -0.00005 1.26443 D6 -0.84895 0.00000 0.00001 -0.00004 -0.00003 -0.84899 D7 -2.94998 0.00000 0.00000 -0.00004 -0.00005 -2.95003 D8 0.00508 0.00000 0.00000 -0.00002 -0.00003 0.00505 D9 3.08668 0.00000 -0.00001 -0.00001 -0.00001 3.08667 D10 -0.00608 0.00000 0.00000 0.00002 0.00002 -0.00606 D11 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 -0.00001 -0.00001 0.06780 D14 -1.58261 0.00000 0.00002 -0.00003 -0.00001 -1.58262 D15 2.55895 0.00000 0.00002 -0.00003 -0.00001 2.55894 D16 0.51525 0.00000 0.00002 -0.00003 -0.00001 0.51524 D17 1.48600 0.00000 0.00001 -0.00001 0.00001 1.48600 D18 -0.65563 0.00000 0.00001 -0.00001 0.00001 -0.65562 D19 -2.69932 0.00000 0.00001 -0.00001 0.00000 -2.69932 D20 -0.00262 0.00000 0.00001 0.00002 0.00003 -0.00260 D21 3.13199 0.00000 0.00000 0.00003 0.00003 3.13202 D22 -0.00085 0.00000 -0.00001 -0.00001 -0.00002 -0.00086 D23 -3.13534 0.00000 0.00000 -0.00001 -0.00002 -3.13535 D24 0.00411 0.00000 0.00000 -0.00001 0.00000 0.00411 D25 3.13782 0.00000 0.00001 0.00000 0.00001 3.13783 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01515 0.00000 0.00001 0.00000 0.00001 0.01516 D29 -3.13631 0.00000 0.00001 0.00000 0.00001 -3.13630 D30 0.95274 0.00000 -0.00002 -0.00003 -0.00005 0.95269 D31 3.07488 0.00000 -0.00002 -0.00003 -0.00006 3.07482 D32 -1.09200 0.00000 -0.00002 -0.00003 -0.00005 -1.09205 D33 3.07683 0.00000 -0.00002 -0.00003 -0.00005 3.07678 D34 -1.08422 0.00000 -0.00002 -0.00003 -0.00005 -1.08427 D35 1.03208 0.00000 -0.00002 -0.00003 -0.00004 1.03204 D36 -1.11120 0.00000 -0.00002 -0.00002 -0.00005 -1.11125 D37 1.01093 0.00000 -0.00002 -0.00003 -0.00005 1.01088 D38 3.12724 0.00000 -0.00002 -0.00002 -0.00004 3.12719 D39 -1.04233 0.00000 0.00000 0.00002 0.00002 -1.04231 D40 1.08946 0.00000 0.00000 0.00003 0.00003 1.08949 D41 -3.13061 0.00000 0.00001 0.00001 0.00002 -3.13059 D42 3.12830 0.00000 0.00000 0.00002 0.00002 3.12832 D43 -1.02310 0.00000 0.00000 0.00003 0.00003 -1.02307 D44 1.04002 0.00000 0.00001 0.00002 0.00002 1.04004 D45 1.02372 0.00000 0.00001 0.00002 0.00002 1.02374 D46 -3.12768 0.00000 0.00001 0.00002 0.00003 -3.12764 D47 -1.06456 0.00000 0.00001 0.00001 0.00003 -1.06453 D48 -0.02876 0.00000 -0.00002 0.00002 -0.00001 -0.02877 D49 -3.13849 0.00000 0.00000 0.00001 0.00001 -3.13849 D50 2.04348 0.00000 -0.00002 0.00002 -0.00001 2.04347 D51 -1.06625 0.00000 0.00000 0.00001 0.00001 -1.06624 D52 -2.13101 0.00000 -0.00003 0.00001 -0.00001 -2.13103 D53 1.04244 0.00000 -0.00001 0.00001 0.00000 1.04245 D54 1.00704 0.00000 0.00001 -0.00002 0.00000 1.00704 D55 3.10351 0.00000 0.00001 -0.00002 0.00000 3.10350 D56 -1.08918 0.00000 0.00001 -0.00002 -0.00001 -1.08918 D57 -1.13154 0.00000 0.00001 -0.00002 -0.00001 -1.13155 D58 0.96492 0.00000 0.00001 -0.00002 -0.00001 0.96491 D59 3.05543 0.00000 0.00001 -0.00002 -0.00001 3.05541 D60 3.08501 0.00000 0.00001 -0.00002 0.00000 3.08501 D61 -1.10171 0.00000 0.00001 -0.00002 0.00000 -1.10171 D62 0.98879 0.00000 0.00001 -0.00002 -0.00001 0.98879 D63 2.36964 0.00000 0.00003 -0.00002 0.00001 2.36965 D64 -0.78754 0.00000 0.00003 -0.00002 0.00001 -0.78753 D65 -1.76461 0.00000 0.00003 -0.00001 0.00002 -1.76459 D66 1.36140 0.00000 0.00003 -0.00001 0.00002 1.36142 D67 0.30962 0.00000 0.00002 -0.00001 0.00001 0.30963 D68 -2.84756 0.00000 0.00002 -0.00001 0.00001 -2.84755 D69 -0.01465 0.00000 -0.00001 -0.00001 -0.00001 -0.01467 D70 3.13765 0.00000 -0.00001 0.00000 -0.00001 3.13764 D71 3.10446 0.00000 -0.00002 0.00002 0.00001 3.10447 D72 -0.02642 0.00000 -0.00002 0.00003 0.00001 -0.02641 D73 2.83198 0.00000 -0.00001 0.00003 0.00002 2.83200 D74 -0.30740 0.00000 -0.00001 0.00004 0.00002 -0.30737 D75 -0.32081 0.00000 -0.00001 0.00003 0.00002 -0.32079 D76 2.82300 0.00000 -0.00001 0.00003 0.00002 2.82302 D77 3.13258 0.00000 0.00001 0.00001 0.00002 3.13260 D78 -0.02754 0.00000 0.00001 -0.00001 0.00000 -0.02755 D79 -0.01121 0.00000 0.00001 0.00001 0.00001 -0.01120 D80 3.11185 0.00000 0.00001 -0.00002 -0.00001 3.11184 D81 -3.13623 0.00000 -0.00001 0.00000 -0.00001 -3.13623 D82 -0.00114 0.00000 -0.00001 -0.00001 -0.00002 -0.00117 D83 0.00754 0.00000 0.00000 0.00000 0.00000 0.00754 D84 -3.14057 0.00000 -0.00001 -0.00001 -0.00002 -3.14058 D85 0.00729 0.00000 -0.00001 -0.00001 -0.00002 0.00727 D86 3.13921 0.00000 0.00000 -0.00001 -0.00001 3.13920 D87 -3.11603 0.00000 -0.00001 0.00001 0.00001 -3.11602 D88 0.01590 0.00000 0.00000 0.00001 0.00001 0.01592 D89 3.13798 0.00000 -0.00001 0.00000 -0.00001 3.13797 D90 0.00040 0.00000 0.00000 0.00001 0.00001 0.00040 D91 0.00604 0.00000 -0.00001 0.00000 -0.00001 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 3.14159 0.00000 0.00001 0.00001 0.00002 -3.14157 D94 0.00317 0.00000 0.00001 0.00001 0.00002 0.00319 D95 -0.00402 0.00000 0.00000 0.00001 0.00001 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D98 -3.13507 0.00000 0.00000 0.00000 0.00001 -3.13506 D99 3.13840 0.00000 0.00000 -0.00001 -0.00001 3.13839 D100 0.00334 0.00000 0.00001 0.00001 0.00001 0.00335 D101 -3.10968 0.00000 0.00002 -0.00001 0.00000 -3.10968 D102 0.02719 0.00000 0.00002 -0.00002 0.00000 0.02719 D103 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00175 D104 3.13862 0.00000 0.00000 -0.00001 -0.00001 3.13861 D105 -0.02212 0.00000 -0.00001 0.00002 0.00001 -0.02211 D106 3.10875 0.00000 -0.00003 0.00002 -0.00001 3.10874 D107 -3.13280 0.00000 0.00000 0.00002 0.00002 -3.13278 D108 -0.00193 0.00000 -0.00001 0.00001 0.00001 -0.00192 D109 3.13916 0.00000 0.00000 0.00001 0.00001 3.13917 D110 -0.00044 0.00000 0.00001 0.00001 0.00001 -0.00043 D111 0.00233 0.00000 0.00000 0.00001 0.00001 0.00235 D112 -3.13727 0.00000 0.00001 0.00001 0.00002 -3.13726 D113 -3.14042 0.00000 0.00000 0.00000 -0.00001 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14035 0.00000 0.00000 0.00000 -0.00001 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 -0.00001 -0.00002 3.13175 D122 0.00071 0.00000 0.00001 -0.00001 0.00000 0.00070 D123 -0.00873 0.00000 -0.00001 -0.00002 -0.00003 -0.00875 D124 -3.13979 0.00000 0.00000 -0.00001 -0.00001 -3.13980 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000456 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-1.550027D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992907 7.927857 6.677296 2 9 0 -2.006894 10.812511 2.835679 3 9 0 2.412090 9.469341 -0.000064 4 8 0 1.072974 8.393425 4.471259 5 7 0 1.117302 11.169710 5.084479 6 7 0 2.151857 10.906518 5.914721 7 7 0 2.699674 12.550908 4.462425 8 7 0 -0.511432 7.358198 6.486216 9 7 0 3.789752 4.281645 11.978408 10 6 0 3.071592 11.759310 5.503161 11 6 0 1.464068 12.145387 4.227388 12 6 0 -0.104850 10.396160 5.145366 13 6 0 -0.064471 9.169059 4.193464 14 6 0 -1.365220 8.319532 4.372181 15 6 0 -1.373852 7.104340 3.433543 16 6 0 -1.499422 7.859393 5.800377 17 6 0 -2.209285 7.235757 8.040561 18 6 0 -0.890988 7.007125 7.765321 19 6 0 2.997794 4.744027 11.268279 20 6 0 0.109630 6.428927 8.681354 21 6 0 -0.108425 6.398373 10.064182 22 6 0 0.832796 5.843476 10.916288 23 6 0 2.017452 5.316007 10.389504 24 6 0 2.251194 5.348778 9.010413 25 6 0 1.300515 5.902514 8.167257 26 6 0 0.062508 9.652429 2.751393 27 6 0 1.188018 9.325441 1.997178 28 6 0 1.313320 9.799646 0.701607 29 6 0 0.353048 10.600277 0.105832 30 6 0 -0.775477 10.932650 0.846885 31 6 0 -0.899172 10.457841 2.141322 32 1 0 4.042702 11.816596 5.974198 33 1 0 0.794555 12.524847 3.468974 34 1 0 0.904596 7.946450 5.320416 35 1 0 -2.219791 8.957165 4.135876 36 1 0 -2.757791 7.022181 8.945797 37 1 0 -1.011570 6.825527 10.485831 38 1 0 0.658229 5.825302 11.985845 39 1 0 3.169882 4.940252 8.605276 40 1 0 1.475306 5.924194 7.098099 41 1 0 1.961294 8.705379 2.430188 42 1 0 0.485560 10.953794 -0.909405 43 1 0 -1.558773 11.555953 0.432560 44 1 0 -0.946168 11.045204 4.900782 45 1 0 -0.210245 10.061444 6.177666 46 1 0 -0.494708 6.482369 3.614641 47 1 0 -2.270487 6.503030 3.599965 48 1 0 -1.365142 7.426758 2.389974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904231 0.000000 3 F 8.727961 5.419682 0.000000 4 O 4.649166 4.244136 4.789943 0.000000 5 N 5.471792 3.865914 5.515461 2.843548 0.000000 6 N 5.993542 5.175379 6.092444 3.092444 1.352360 7 N 7.660531 5.274477 5.430706 4.464404 2.190561 8 N 2.553182 5.243577 7.421302 2.764433 4.375530 9 N 9.348856 12.642895 13.126078 8.980251 10.105132 10 C 7.268892 5.814027 5.997031 4.048269 2.083788 11 C 6.607136 3.970011 5.092280 3.780166 1.344172 12 C 4.096365 3.020890 5.802537 2.419223 1.447668 13 C 4.035561 2.884011 4.879466 1.404479 2.488594 14 C 2.848918 2.997921 5.891235 2.441325 3.846272 15 C 3.717722 3.809031 5.631717 2.953904 5.045659 16 C 1.733255 4.215195 7.178926 2.944311 4.279948 17 C 1.718010 6.318618 9.539269 4.985313 5.939747 18 C 2.539608 6.326735 8.790564 4.077967 5.342963 19 C 8.191606 11.531788 12.233037 7.951259 9.114003 20 C 3.986073 7.607063 9.482218 4.744701 6.035557 21 C 4.704312 8.679865 10.820022 6.054480 7.004678 22 C 6.078627 9.902090 11.610676 6.935295 7.903146 23 C 6.760617 10.171882 11.195938 6.737074 7.951063 24 C 6.292510 9.279603 9.909269 5.591243 7.112097 25 C 4.975487 7.966978 8.981257 4.462825 6.105771 26 C 5.265209 2.373882 3.622785 2.358829 2.976243 27 C 6.429377 3.622419 2.346920 2.646312 3.596910 28 C 7.599741 4.074798 1.344893 4.030571 4.596202 29 C 7.843558 3.614752 2.351570 4.944234 5.069050 30 C 6.923834 2.342247 3.608210 4.795887 4.647151 31 C 5.599965 1.354611 4.065356 3.685075 3.638007 32 H 8.069476 6.888839 6.622711 4.774538 3.125384 33 H 6.765392 3.343842 4.897628 4.260369 2.133170 34 H 4.126984 4.781736 5.735786 0.974272 3.238876 35 H 2.848860 2.275554 6.230782 3.357468 4.114778 36 H 2.453899 7.229383 10.618129 6.047856 6.864992 37 H 4.432354 8.683982 11.343068 6.555814 7.251112 38 H 6.777331 10.756425 12.649785 7.952124 8.740841 39 H 7.114974 9.724746 9.753910 5.780270 7.444142 40 H 4.914944 7.361358 7.989340 3.627569 5.630122 41 H 6.571650 4.511202 2.587079 2.247754 3.718940 42 H 8.877729 4.500882 2.596540 5.987661 6.030950 43 H 7.363189 2.555093 4.506536 5.765308 5.380605 44 H 4.130738 2.333224 6.146505 3.360559 2.075369 45 H 3.541897 3.867936 6.737327 2.709385 2.045897 46 H 4.208360 4.652270 5.517025 2.616018 5.170122 47 H 3.467274 4.384660 6.609518 3.938461 5.954729 48 H 4.613226 3.474740 4.914458 3.348224 5.237612 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473286 6.432042 0.000000 9 N 9.129071 11.227599 7.624273 0.000000 10 C 1.320056 1.359442 5.759709 9.917664 0.000000 11 C 2.203394 1.321519 5.649963 11.283863 2.088250 12 C 2.438258 3.602041 3.345504 9.962213 3.475051 13 C 3.300545 4.376041 2.955623 9.967307 4.273125 14 C 4.630525 5.868224 2.474320 10.036581 5.726823 15 C 5.748341 6.878759 3.182298 10.375217 6.761216 16 C 4.757088 6.436834 1.302956 8.885027 6.015967 17 C 6.083851 8.071665 2.305144 7.760274 7.401932 18 C 5.280993 7.384816 1.379646 6.862045 6.588070 19 C 8.206856 10.361270 6.482028 1.159861 9.080541 20 C 5.645687 7.873141 2.463310 5.387456 6.876563 21 C 6.530718 8.781730 3.726328 4.831209 7.723669 22 C 7.238093 9.493536 4.871024 3.508703 8.325338 23 C 7.162092 9.377606 5.079514 2.595297 8.154981 24 C 6.362519 8.529713 4.247523 3.509263 7.353148 25 C 5.553265 7.738512 2.868461 4.832018 6.673543 26 C 3.993090 4.275916 4.420611 11.308204 4.589746 27 C 4.333121 4.331996 5.187450 11.481893 4.665136 28 C 5.394893 4.861602 6.538508 12.796378 5.476014 29 C 6.088735 5.318978 7.208863 13.881431 6.153455 30 C 5.852600 5.269494 6.681952 13.747291 6.096246 31 C 4.873256 4.766565 5.351283 12.525959 5.363092 32 H 2.099303 2.151371 6.393717 9.637946 1.080839 33 H 3.231553 2.148744 6.124019 12.220149 3.147834 34 H 3.266629 5.015924 1.926205 8.129193 4.389439 35 H 5.106425 6.101046 3.316516 10.930709 6.141679 36 H 6.955583 8.969468 3.347920 7.718652 8.262798 37 H 6.896144 9.101359 4.065808 5.634874 8.114273 38 H 8.056565 10.295782 5.827847 3.491327 9.113834 39 H 6.623578 8.677926 4.887633 3.492281 7.492152 40 H 5.165429 7.235966 2.525451 5.645533 6.256240 41 H 4.125930 4.411722 4.937675 10.680880 4.472407 42 H 7.024775 6.025747 8.283568 14.883917 6.961136 43 H 6.651664 5.946774 7.440754 14.657042 6.869690 44 H 3.262678 3.968812 4.036906 10.875085 4.124949 45 H 2.522463 4.196083 2.737417 9.113433 3.756084 46 H 5.645154 6.910136 3.002215 9.651548 6.643125 47 H 6.656270 7.875479 3.486550 10.576358 7.732299 48 H 6.074690 6.861100 4.184820 11.331493 6.938844 11 12 13 14 15 11 C 0.000000 12 C 2.522694 0.000000 13 C 3.346059 1.553553 0.000000 14 C 4.760568 2.549262 1.563837 0.000000 15 C 5.839190 3.921324 2.560278 1.535515 0.000000 16 C 5.443006 2.968006 2.521207 1.506481 2.487525 17 C 7.220685 4.774824 4.810203 3.917146 4.683998 18 C 6.668208 4.355196 4.256202 3.668884 4.359691 19 C 10.329889 8.891742 8.888835 8.909338 9.277147 20 C 7.372262 5.318661 5.261159 4.931384 5.495127 21 C 8.340808 6.338538 6.491839 6.137529 6.787125 22 C 9.211622 7.410105 7.553870 7.333994 7.902566 23 C 9.215115 7.603493 7.587577 7.528068 7.942573 24 C 8.348101 6.779793 6.569616 6.589160 6.879276 25 C 7.383954 5.594616 5.322080 5.229791 5.568183 26 C 3.218350 2.512420 1.526217 2.538105 3.003534 27 C 3.605848 3.567778 2.533151 3.629258 3.682338 28 C 4.237495 4.702556 3.806443 4.778957 4.684981 29 C 4.539709 5.064410 4.351028 5.133807 5.126151 30 C 4.232504 4.383435 3.849074 4.427629 4.658843 31 C 3.575526 3.107899 2.563000 3.125107 3.625069 32 H 3.131901 4.461703 5.200897 6.636380 7.615730 33 H 1.080476 2.854913 3.538943 4.813012 5.838248 34 H 4.374791 2.655316 1.924548 2.488052 3.075835 35 H 4.872777 2.750046 2.166477 1.092112 2.154494 36 H 8.144613 5.732809 5.869219 4.953820 5.683923 37 H 8.578916 6.487844 6.781079 6.303478 7.067089 38 H 10.039249 8.262396 8.510242 8.263378 8.882970 39 H 8.601725 7.243050 6.914328 7.064402 7.216343 40 H 6.851595 5.129185 4.619196 4.608347 4.789511 41 H 3.912904 3.807872 2.725411 3.871164 3.833177 42 H 5.363209 6.108993 5.433882 6.185456 6.094006 43 H 4.887302 5.066513 4.698361 5.102205 5.371867 44 H 2.733697 1.090365 2.190344 2.807902 4.226833 45 H 3.309038 1.090315 2.180518 2.761884 4.198649 46 H 6.023457 4.220529 2.781805 2.169521 1.092034 47 H 6.795348 4.715370 3.510906 2.171521 1.092348 48 H 5.800516 4.242390 2.824878 2.173980 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226557 1.365994 0.000000 19 C 7.734883 6.613665 5.702189 0.000000 20 C 3.596569 2.537510 1.474675 4.227595 0.000000 21 C 4.716936 3.034776 2.503547 3.719585 1.400248 22 C 5.972914 4.411633 3.775461 2.453549 2.420878 23 C 6.316431 5.202718 4.266760 1.435437 2.792159 24 C 5.538469 4.939350 3.764794 2.453792 2.421012 25 C 4.155856 3.756632 2.486845 3.720106 1.399862 26 C 3.866640 6.243128 5.748587 10.258931 6.749639 27 C 4.882208 7.240921 6.555023 10.498475 7.364165 28 C 6.137879 8.534783 7.909058 11.834327 8.745684 29 C 6.585738 8.991412 8.551382 12.879852 9.539340 30 C 5.874189 8.214123 7.955366 12.694176 9.079970 31 C 4.527794 6.848302 6.598247 11.451435 7.747377 32 H 6.812108 8.021302 7.119019 8.896087 7.198940 33 H 5.697739 7.609004 7.193393 11.234971 8.049737 34 H 2.453007 4.195299 3.175533 7.072062 3.772367 35 H 2.120047 4.267309 4.329116 9.790041 5.699084 36 H 3.489710 1.079780 2.208779 6.611405 2.940065 37 H 4.822899 2.753571 2.729230 4.584743 2.161138 38 H 6.859518 5.077133 4.648613 2.675373 3.403672 39 H 6.179906 5.875686 4.633373 2.675763 3.403981 40 H 3.778636 4.023015 2.686498 4.593600 2.150936 41 H 4.904123 7.143515 6.283567 9.740559 6.905648 42 H 7.650925 10.059219 9.629223 13.898507 10.611239 43 H 6.517787 8.773195 8.654892 13.585929 9.854571 44 H 3.356301 5.095642 4.951233 9.787987 6.059493 45 H 2.579409 3.930782 3.508977 8.029992 4.423342 46 H 2.771838 4.805844 4.202445 8.590552 5.102907 47 H 2.697420 4.501059 4.416709 9.468470 5.611681 48 H 3.440357 5.716485 5.412511 10.249711 6.538508 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407635 1.399691 0.000000 24 C 2.789244 2.426713 1.399142 0.000000 25 C 2.414397 2.789161 2.407565 1.386120 0.000000 26 C 8.005934 9.042509 8.998172 7.904878 6.702694 27 C 8.679001 9.581273 9.337808 8.132015 7.056838 28 C 10.062198 10.964574 10.698325 9.472386 8.421622 29 C 10.818396 11.820460 11.681081 10.510603 9.378339 30 C 10.293843 11.396452 11.419663 10.343286 9.121395 31 C 8.937352 10.064398 10.147790 9.122047 7.867751 32 H 7.957196 8.390823 8.115062 7.366191 6.877896 33 H 9.046868 10.005232 10.067600 9.182881 8.135425 34 H 5.091765 5.978414 5.818361 4.709279 3.526886 35 H 6.793386 8.061472 8.385709 7.534672 6.162424 36 H 2.942628 4.261983 5.272406 5.281514 4.281311 37 H 1.084397 2.133402 3.385691 3.873406 3.401981 38 H 2.146848 1.083862 2.157585 3.408490 3.872997 39 H 3.873219 3.408601 2.157025 1.083982 2.147637 40 H 3.395689 3.872712 3.390746 2.142441 1.083568 41 H 8.239167 9.026510 8.651110 7.392576 6.419240 42 H 11.896398 12.887317 12.719932 11.529807 10.419470 43 H 11.021447 12.176229 12.282795 11.252753 9.998122 44 H 6.996825 8.149172 8.469523 7.717608 6.493435 45 H 5.341672 6.429131 6.724685 6.024314 4.851552 46 H 6.461644 7.448791 7.319160 6.159494 4.928018 47 H 6.817006 7.974582 8.117467 7.144988 5.828621 48 H 7.844131 8.946270 8.938103 7.824712 6.542633 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405790 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443018 2.785966 2.380731 1.390396 0.000000 31 C 1.394884 2.378963 2.720500 2.394068 1.384309 32 H 5.559860 5.492883 6.270393 7.037805 7.091230 33 H 3.049853 3.543613 3.918439 3.899952 3.446077 34 H 3.196773 3.609135 4.993475 5.876980 5.634937 35 H 2.758455 4.040151 4.998685 5.055747 4.099518 36 H 7.296775 8.316112 9.604942 10.031205 9.209436 37 H 8.304610 9.118388 10.487208 11.129030 10.480147 38 H 10.013835 10.597411 11.981593 12.807351 12.337624 39 H 8.131933 8.174633 9.461951 10.592969 10.567276 40 H 5.898270 6.137623 7.480674 8.486284 8.320357 41 H 2.146035 1.081634 2.145992 3.402900 3.867493 42 H 3.908192 3.404879 2.147697 1.083161 2.162224 43 H 3.410124 3.868860 3.377266 2.162205 1.083386 44 H 2.752657 3.992900 4.928465 4.987732 4.059049 45 H 3.461363 4.469152 5.690080 6.121667 5.430996 46 H 3.332411 3.678425 4.770645 5.476093 5.248267 47 H 4.010194 4.743015 5.666730 5.989936 5.425499 48 H 2.668786 3.205918 3.956683 4.270913 3.875578 31 32 33 34 35 31 C 0.000000 32 H 6.399943 0.000000 33 H 2.983938 4.162718 0.000000 34 H 4.434783 5.025254 4.939804 0.000000 35 H 2.823882 7.125630 4.717987 3.490913 0.000000 36 H 7.845960 8.835356 8.537803 5.235526 5.212383 37 H 9.101493 8.414943 9.218493 5.622248 6.806292 38 H 10.990930 9.137295 10.836954 6.999136 8.928246 39 H 9.422509 7.414074 9.463078 4.995903 8.072156 40 H 7.124727 6.524958 7.563239 2.752342 5.623826 41 H 3.367021 5.154797 4.126583 3.169543 4.522637 42 H 3.386796 7.796260 4.661962 6.930395 6.063028 43 H 2.135601 7.883794 3.961909 6.556511 4.572220 44 H 2.821670 5.161017 2.696207 3.633689 2.562636 45 H 4.113858 4.605380 3.796708 2.539871 3.070279 46 H 4.258947 7.389829 6.180206 2.647876 3.061407 47 H 4.432682 8.586462 6.758248 3.889031 2.512479 48 H 3.076754 7.833397 5.640837 3.742897 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336593 0.000000 38 H 4.726902 2.457380 0.000000 39 H 6.291875 4.957347 4.303483 0.000000 40 H 4.747491 4.298102 4.956557 2.472106 0.000000 41 H 8.219250 8.790059 10.064959 7.332706 5.455325 42 H 11.095129 12.212100 13.878714 11.571405 9.507712 43 H 9.719461 11.124056 13.085636 11.529136 9.238602 44 H 5.985719 7.000195 8.945367 8.242305 6.075894 45 H 4.836285 5.447345 7.241138 6.598875 4.561262 46 H 5.816714 6.899141 8.475733 6.380735 4.040667 47 H 5.393042 7.007426 8.908404 7.555992 5.157806 48 H 6.714311 8.125848 9.936772 8.085736 5.700201 41 42 43 44 45 41 H 0.000000 42 H 4.287895 0.000000 43 H 4.950471 2.518485 0.000000 44 H 4.475707 5.984686 4.538849 0.000000 45 H 4.538511 7.176838 6.087555 1.771949 0.000000 46 H 3.518046 6.435958 6.082691 4.762083 4.411325 47 H 4.911893 6.909379 6.005916 4.906861 4.852983 48 H 3.563939 5.172135 4.573753 4.424121 4.756256 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774637 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319092 0.0729734 0.0655476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4777323123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4352761207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000053 -0.000007 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1823. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3671 3510. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 1823. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3634 726. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 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 -0.000000411 0.000001169 0.000001994 2 9 -0.000001248 0.000000744 0.000002552 3 9 -0.000001361 -0.000000394 -0.000000461 4 8 0.000000010 0.000000251 -0.000000402 5 7 0.000001080 0.000000528 0.000004411 6 7 0.000004052 -0.000002778 -0.000003212 7 7 0.000004503 -0.000002515 0.000001461 8 7 -0.000001020 0.000001496 -0.000002361 9 7 -0.000001324 -0.000003075 -0.000003045 10 6 -0.000000582 -0.000000757 -0.000001093 11 6 0.000000825 -0.000001165 -0.000002458 12 6 0.000003854 0.000001204 0.000000045 13 6 -0.000000916 -0.000000219 0.000001760 14 6 -0.000000285 0.000002667 0.000001015 15 6 -0.000001867 0.000000504 0.000000877 16 6 0.000001729 -0.000000548 0.000000983 17 6 0.000001089 0.000002572 0.000001278 18 6 -0.000001945 -0.000000093 0.000000902 19 6 0.000000772 -0.000001912 -0.000000956 20 6 0.000000289 0.000000087 -0.000000898 21 6 0.000002012 0.000000767 0.000002083 22 6 -0.000000544 -0.000001103 -0.000001158 23 6 0.000000150 -0.000002419 0.000001287 24 6 -0.000000095 -0.000001585 -0.000002973 25 6 0.000000091 -0.000002962 -0.000001136 26 6 -0.000001442 0.000001253 0.000000755 27 6 -0.000000775 -0.000000010 -0.000000786 28 6 -0.000001343 0.000001065 -0.000001556 29 6 -0.000001814 -0.000000119 0.000001031 30 6 0.000000501 0.000001639 -0.000001140 31 6 0.000002135 0.000000306 0.000001488 32 1 0.000001220 -0.000002116 -0.000000520 33 1 0.000001062 0.000000187 -0.000000144 34 1 -0.000002073 -0.000000680 0.000000127 35 1 -0.000000243 0.000001865 0.000000401 36 1 -0.000000184 0.000001220 0.000000227 37 1 0.000000540 -0.000000569 0.000000343 38 1 0.000000913 -0.000001166 -0.000000769 39 1 -0.000001339 -0.000002008 -0.000001294 40 1 -0.000000616 -0.000000716 -0.000000815 41 1 -0.000000914 -0.000001292 -0.000000802 42 1 -0.000000781 0.000000657 0.000000515 43 1 0.000000200 0.000002317 0.000001396 44 1 0.000000490 0.000001904 0.000000604 45 1 0.000001637 0.000000518 -0.000000253 46 1 -0.000002438 0.000001521 0.000000560 47 1 -0.000001747 0.000001825 0.000000362 48 1 -0.000001844 0.000001937 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004503 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002802 RMS 0.000000734 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 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 DE= 3.20D-10 DEPred=-1.55D-10 R=-2.06D+00 Trust test=-2.06D+00 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00004 0.00081 0.00222 0.00269 Eigenvalues --- 0.00408 0.00510 0.00686 0.00899 0.00960 Eigenvalues --- 0.01232 0.01341 0.01560 0.01634 0.01706 Eigenvalues --- 0.01795 0.01856 0.01964 0.01998 0.02045 Eigenvalues --- 0.02074 0.02118 0.02190 0.02201 0.02259 Eigenvalues --- 0.02350 0.02422 0.02472 0.02587 0.02724 Eigenvalues --- 0.02938 0.03068 0.03417 0.03503 0.04152 Eigenvalues --- 0.04427 0.04654 0.04882 0.05110 0.05298 Eigenvalues --- 0.05388 0.05563 0.05689 0.06043 0.06671 Eigenvalues --- 0.06737 0.07717 0.08154 0.08239 0.09878 Eigenvalues --- 0.10438 0.11421 0.12265 0.12720 0.13016 Eigenvalues --- 0.13589 0.13972 0.14141 0.14423 0.14511 Eigenvalues --- 0.15042 0.15383 0.15490 0.15883 0.15909 Eigenvalues --- 0.16270 0.16885 0.17407 0.18112 0.18242 Eigenvalues --- 0.19413 0.19856 0.20166 0.20802 0.21572 Eigenvalues --- 0.21870 0.21879 0.22250 0.22752 0.22960 Eigenvalues --- 0.23295 0.23991 0.24373 0.25074 0.25583 Eigenvalues --- 0.26399 0.27209 0.27763 0.28439 0.29247 Eigenvalues --- 0.29914 0.30265 0.30637 0.32256 0.32362 Eigenvalues --- 0.33309 0.33522 0.34030 0.34249 0.34490 Eigenvalues --- 0.34588 0.34889 0.35356 0.35434 0.35639 Eigenvalues --- 0.35654 0.35685 0.35764 0.35840 0.36203 Eigenvalues --- 0.36249 0.36793 0.37290 0.37873 0.39039 Eigenvalues --- 0.39253 0.41129 0.41774 0.41868 0.42614 Eigenvalues --- 0.43348 0.44184 0.45478 0.46493 0.46829 Eigenvalues --- 0.47541 0.48000 0.48448 0.49025 0.49146 Eigenvalues --- 0.50144 0.50224 0.51347 0.52492 0.57508 Eigenvalues --- 0.58195 0.61523 1.23005 Eigenvalue 1 is 4.27D-09 Eigenvector: D60 D62 D61 D54 D16 1 -0.22238 -0.21082 -0.20946 -0.19847 0.19553 D56 D55 D15 D108 D63 1 -0.18691 -0.18555 0.17440 0.17146 -0.16981 Eigenvalue 2 is 3.99D-05 Eigenvector: D6 D5 D7 D48 D49 1 -0.40056 -0.34870 -0.31673 -0.18339 -0.17937 D11 D81 D75 D50 D51 1 0.16856 -0.16129 -0.15595 -0.14604 -0.14202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 258 257 256 255 254 RFO step: Lambda=-2.78947086D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03351 0.10588 0.00497 0.49984 0.35580 Iteration 1 RMS(Cart)= 0.00003752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 -0.00001 -0.00001 3.27537 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55984 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00001 0.00001 2.54149 R5 2.65408 0.00000 0.00000 0.00001 0.00001 2.65409 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73570 0.00000 0.00000 0.00000 -0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 -0.00001 2.49454 R11 2.56897 0.00000 0.00000 0.00000 -0.00001 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00001 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60715 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 -0.00001 -0.00001 2.93578 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 -0.00001 2.95522 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 2.84684 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 -0.00001 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00001 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00001 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00001 0.00001 1.56333 A2 1.86063 0.00000 -0.00001 -0.00001 -0.00002 1.86061 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00001 0.00000 0.00000 2.11299 A5 2.25553 0.00000 -0.00001 0.00000 -0.00001 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 -0.00001 1.92893 A13 2.14437 0.00000 0.00000 0.00001 0.00001 2.14438 A14 2.20985 0.00000 0.00000 -0.00001 0.00000 2.20984 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 -0.00001 0.00000 -0.00001 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00001 1.93135 A19 1.91788 0.00000 0.00000 0.00000 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00001 0.00001 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91499 0.00000 0.00001 0.00000 0.00001 1.91500 A25 1.90810 0.00000 -0.00001 0.00001 0.00000 1.90810 A26 1.92755 0.00000 -0.00001 -0.00001 -0.00002 1.92753 A27 1.94414 0.00000 -0.00001 -0.00001 -0.00001 1.94412 A28 1.92662 0.00000 0.00000 0.00001 0.00001 1.92663 A29 1.88489 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91484 0.00000 -0.00001 0.00000 -0.00001 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00001 0.00000 0.00000 1.88995 A33 1.92286 0.00000 -0.00001 0.00000 -0.00001 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00001 0.00001 1.92878 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89667 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 0.00000 0.00001 0.00001 2.14641 A41 2.15192 0.00000 0.00000 -0.00001 -0.00001 2.15191 A42 1.92595 0.00000 0.00000 -0.00001 0.00000 1.92595 A43 2.10974 0.00000 -0.00001 0.00001 0.00000 2.10974 A44 2.24729 0.00000 0.00001 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 -0.00001 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11337 0.00000 -0.00001 -0.00001 -0.00001 2.11336 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07940 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 -0.00001 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00001 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00001 0.00000 0.00001 2.09925 A67 2.13976 0.00000 -0.00001 0.00000 -0.00001 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00001 0.00001 2.10131 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00001 0.00001 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 A85 3.14187 0.00000 0.00001 0.00001 0.00002 3.14189 D1 0.00025 0.00000 0.00001 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00000 3.12761 D3 0.00808 0.00000 -0.00001 0.00000 -0.00001 0.00807 D4 -3.11311 0.00000 0.00002 0.00000 0.00002 -3.11309 D5 1.26443 0.00000 0.00005 -0.00002 0.00003 1.26447 D6 -0.84899 0.00000 0.00004 -0.00002 0.00002 -0.84897 D7 -2.95003 0.00000 0.00004 -0.00001 0.00004 -2.94999 D8 0.00505 0.00000 0.00002 0.00000 0.00002 0.00507 D9 3.08667 0.00000 0.00001 0.00002 0.00002 3.08669 D10 -0.00606 0.00000 -0.00002 0.00000 -0.00002 -0.00608 D11 -3.14013 0.00000 -0.00001 0.00001 0.00001 -3.14013 D12 -3.08132 0.00000 0.00000 -0.00002 -0.00002 -3.08134 D13 0.06780 0.00000 0.00001 -0.00001 0.00000 0.06780 D14 -1.58262 0.00000 0.00003 -0.00003 0.00000 -1.58262 D15 2.55894 0.00000 0.00003 -0.00003 -0.00001 2.55894 D16 0.51524 0.00000 0.00003 -0.00003 -0.00001 0.51524 D17 1.48600 0.00000 0.00001 0.00000 0.00000 1.48601 D18 -0.65562 0.00000 0.00001 -0.00001 0.00000 -0.65562 D19 -2.69932 0.00000 0.00001 -0.00001 0.00000 -2.69932 D20 -0.00260 0.00000 -0.00002 0.00000 -0.00002 -0.00262 D21 3.13202 0.00000 -0.00003 0.00000 -0.00002 3.13200 D22 -0.00086 0.00000 0.00001 0.00000 0.00001 -0.00085 D23 -3.13535 0.00000 0.00001 0.00000 0.00001 -3.13534 D24 0.00411 0.00000 0.00001 0.00000 0.00000 0.00411 D25 3.13783 0.00000 0.00000 -0.00001 -0.00002 3.13781 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D28 0.01516 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13631 D30 0.95269 0.00000 0.00003 -0.00001 0.00001 0.95271 D31 3.07482 0.00000 0.00003 -0.00001 0.00002 3.07484 D32 -1.09205 0.00000 0.00003 -0.00002 0.00001 -1.09204 D33 3.07678 0.00000 0.00003 -0.00001 0.00001 3.07680 D34 -1.08427 0.00000 0.00003 -0.00001 0.00002 -1.08425 D35 1.03204 0.00000 0.00003 -0.00002 0.00001 1.03205 D36 -1.11125 0.00000 0.00002 -0.00001 0.00002 -1.11123 D37 1.01088 0.00000 0.00003 0.00000 0.00002 1.01090 D38 3.12719 0.00000 0.00002 -0.00001 0.00001 3.12720 D39 -1.04231 0.00000 -0.00002 0.00001 -0.00001 -1.04232 D40 1.08949 0.00000 -0.00002 0.00001 -0.00002 1.08947 D41 -3.13059 0.00000 -0.00001 0.00001 0.00000 -3.13059 D42 3.12832 0.00000 -0.00002 0.00000 -0.00002 3.12829 D43 -1.02307 0.00000 -0.00003 0.00000 -0.00003 -1.02310 D44 1.04004 0.00000 -0.00002 0.00000 -0.00001 1.04003 D45 1.02374 0.00000 -0.00002 0.00000 -0.00002 1.02372 D46 -3.12764 0.00000 -0.00002 0.00000 -0.00003 -3.12767 D47 -1.06453 0.00000 -0.00001 0.00000 -0.00001 -1.06454 D48 -0.02877 0.00000 -0.00001 0.00000 -0.00002 -0.02879 D49 -3.13849 0.00000 -0.00001 -0.00002 -0.00003 -3.13852 D50 2.04347 0.00000 -0.00002 0.00001 -0.00001 2.04346 D51 -1.06624 0.00000 -0.00001 -0.00001 -0.00002 -1.06627 D52 -2.13103 0.00000 -0.00001 0.00001 0.00000 -2.13103 D53 1.04245 0.00000 -0.00001 -0.00002 -0.00002 1.04242 D54 1.00704 0.00000 0.00002 0.00002 0.00004 1.00707 D55 3.10350 0.00000 0.00001 0.00002 0.00003 3.10354 D56 -1.08918 0.00000 0.00002 0.00002 0.00004 -1.08914 D57 -1.13155 0.00000 0.00002 0.00002 0.00003 -1.13152 D58 0.96491 0.00000 0.00002 0.00002 0.00003 0.96495 D59 3.05541 0.00000 0.00002 0.00002 0.00004 3.05545 D60 3.08501 0.00000 0.00002 0.00002 0.00004 3.08504 D61 -1.10171 0.00000 0.00001 0.00002 0.00004 -1.10168 D62 0.98879 0.00000 0.00002 0.00002 0.00004 0.98883 D63 2.36965 0.00000 0.00002 0.00002 0.00004 2.36968 D64 -0.78753 0.00000 0.00002 0.00002 0.00003 -0.78750 D65 -1.76459 0.00000 0.00001 0.00001 0.00002 -1.76457 D66 1.36142 0.00000 0.00001 0.00001 0.00002 1.36144 D67 0.30963 0.00000 0.00001 0.00001 0.00002 0.30964 D68 -2.84755 0.00000 0.00001 0.00001 0.00001 -2.84754 D69 -0.01467 0.00000 0.00001 0.00000 0.00001 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00001 3.13764 D71 3.10447 0.00000 -0.00002 0.00000 -0.00002 3.10445 D72 -0.02641 0.00000 -0.00002 0.00001 -0.00002 -0.02643 D73 2.83200 0.00000 -0.00003 -0.00002 -0.00005 2.83195 D74 -0.30737 0.00000 -0.00003 -0.00001 -0.00005 -0.30742 D75 -0.32079 0.00000 -0.00002 -0.00003 -0.00005 -0.32085 D76 2.82302 0.00000 -0.00003 -0.00002 -0.00005 2.82297 D77 3.13260 0.00000 -0.00001 0.00001 0.00000 3.13260 D78 -0.02755 0.00000 0.00001 0.00000 0.00001 -0.02754 D79 -0.01120 0.00000 -0.00001 0.00001 0.00000 -0.01120 D80 3.11184 0.00000 0.00002 -0.00001 0.00001 3.11185 D81 -3.13623 0.00000 0.00000 -0.00001 -0.00001 -3.13624 D82 -0.00117 0.00000 0.00002 0.00000 0.00002 -0.00115 D83 0.00754 0.00000 0.00000 0.00000 -0.00001 0.00753 D84 -3.14058 0.00000 0.00001 0.00001 0.00002 -3.14057 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13920 0.00000 0.00001 -0.00001 0.00000 3.13920 D87 -3.11602 0.00000 -0.00001 0.00001 0.00000 -3.11602 D88 0.01592 0.00000 -0.00001 0.00000 -0.00001 0.01590 D89 3.13797 0.00000 0.00000 -0.00002 -0.00002 3.13795 D90 0.00040 0.00000 -0.00001 -0.00001 -0.00002 0.00039 D91 0.00602 0.00000 0.00000 -0.00001 -0.00001 0.00601 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14157 0.00000 -0.00001 0.00002 0.00001 -3.14156 D94 0.00319 0.00000 -0.00001 0.00001 0.00001 0.00319 D95 -0.00401 0.00000 -0.00001 0.00001 0.00001 -0.00400 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 D98 -3.13506 0.00000 0.00000 -0.00002 -0.00002 -3.13509 D99 3.13839 0.00000 0.00001 0.00000 0.00001 3.13841 D100 0.00335 0.00000 -0.00001 -0.00001 -0.00001 0.00334 D101 -3.10968 0.00000 0.00001 0.00000 0.00001 -3.10967 D102 0.02719 0.00000 0.00002 -0.00002 0.00000 0.02719 D103 0.00175 0.00000 0.00001 0.00002 0.00003 0.00177 D104 3.13861 0.00000 0.00001 0.00000 0.00002 3.13863 D105 -0.02211 0.00000 -0.00002 0.00001 -0.00001 -0.02212 D106 3.10874 0.00000 -0.00001 -0.00001 -0.00002 3.10872 D107 -3.13278 0.00000 -0.00002 -0.00001 -0.00002 -3.13280 D108 -0.00192 0.00000 -0.00001 -0.00003 -0.00004 -0.00196 D109 3.13917 0.00000 -0.00001 -0.00001 -0.00001 3.13916 D110 -0.00043 0.00000 -0.00001 0.00001 0.00000 -0.00043 D111 0.00235 0.00000 -0.00001 0.00001 0.00000 0.00234 D112 -3.13726 0.00000 -0.00001 0.00002 0.00001 -3.13725 D113 -3.14043 0.00000 0.00000 -0.00001 0.00000 -3.14043 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 -0.00002 -0.00002 -0.00085 D116 3.14023 0.00000 0.00000 -0.00001 -0.00002 3.14021 D117 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D118 3.14117 0.00000 -0.00001 0.00001 0.00000 3.14117 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13175 0.00000 0.00001 -0.00001 0.00001 3.13175 D122 0.00070 0.00000 0.00001 0.00002 0.00002 0.00073 D123 -0.00875 0.00000 0.00002 -0.00001 0.00002 -0.00874 D124 -3.13980 0.00000 0.00001 0.00002 0.00003 -3.13977 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.563097D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992917 7.927812 6.677294 2 9 0 -2.006909 10.812459 2.835686 3 9 0 2.412081 9.469327 -0.000067 4 8 0 1.072981 8.393428 4.471288 5 7 0 1.117326 11.169742 5.084456 6 7 0 2.151893 10.906567 5.914690 7 7 0 2.699674 12.550952 4.462378 8 7 0 -0.511434 7.358208 6.486222 9 7 0 3.789754 4.281649 11.978409 10 6 0 3.071605 11.759377 5.503124 11 6 0 1.464072 12.145409 4.227345 12 6 0 -0.104822 10.396192 5.145369 13 6 0 -0.064456 9.169077 4.193489 14 6 0 -1.365212 8.319565 4.372203 15 6 0 -1.373841 7.104381 3.433550 16 6 0 -1.499426 7.859399 5.800387 17 6 0 -2.209300 7.235704 8.040557 18 6 0 -0.890997 7.007099 7.765323 19 6 0 2.997789 4.744032 11.268291 20 6 0 0.109622 6.428895 8.681349 21 6 0 -0.108428 6.398369 10.064182 22 6 0 0.832787 5.843471 10.916292 23 6 0 2.017438 5.315988 10.389514 24 6 0 2.251173 5.348729 9.010421 25 6 0 1.300498 5.902456 8.167254 26 6 0 0.062518 9.652422 2.751407 27 6 0 1.188021 9.325427 1.997184 28 6 0 1.313309 9.799626 0.701609 29 6 0 0.353037 10.600258 0.105837 30 6 0 -0.775491 10.932623 0.846891 31 6 0 -0.899181 10.457808 2.141328 32 1 0 4.042710 11.816692 5.974168 33 1 0 0.794552 12.524862 3.468935 34 1 0 0.904575 7.946451 5.320439 35 1 0 -2.219782 8.957200 4.135898 36 1 0 -2.757817 7.022084 8.945774 37 1 0 -1.011570 6.825535 10.485824 38 1 0 0.658224 5.825319 11.985850 39 1 0 3.169858 4.940191 8.605290 40 1 0 1.475297 5.924129 7.098095 41 1 0 1.961301 8.705371 2.430196 42 1 0 0.485549 10.953782 -0.909396 43 1 0 -1.558790 11.555928 0.432573 44 1 0 -0.946141 11.045237 4.900788 45 1 0 -0.210201 10.061488 6.177672 46 1 0 -0.494715 6.482391 3.614677 47 1 0 -2.270494 6.503088 3.599933 48 1 0 -1.365084 7.426806 2.389982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904218 0.000000 3 F 8.727967 5.419684 0.000000 4 O 4.649171 4.244130 4.789965 0.000000 5 N 5.471868 3.865937 5.515449 2.843566 0.000000 6 N 5.993631 5.175400 6.092430 3.092463 1.352360 7 N 7.660605 5.274506 5.430704 4.464439 2.190558 8 N 2.553177 5.243540 7.421301 2.764419 4.375569 9 N 9.348847 12.642870 13.126075 8.980224 10.105161 10 C 7.268974 5.814051 5.997033 4.048308 2.083784 11 C 6.607202 3.970035 5.092264 3.780188 1.344171 12 C 4.096436 3.020903 5.802533 2.419229 1.447665 13 C 4.035581 2.884001 4.879477 1.404481 2.488593 14 C 2.848919 2.997863 5.891233 2.441323 3.846272 15 C 3.717703 3.808945 5.631687 2.953893 5.045648 16 C 1.733252 4.215159 7.178929 2.944311 4.279991 17 C 1.718009 6.318609 9.539280 4.985316 5.939834 18 C 2.539604 6.326718 8.790573 4.077963 5.343034 19 C 8.191597 11.531767 12.233043 7.951240 9.114039 20 C 3.986068 7.607045 9.482222 4.744688 6.035623 21 C 4.704305 8.679838 10.820021 6.054457 7.004723 22 C 6.078618 9.902067 11.610680 6.935276 7.903192 23 C 6.760611 10.171868 11.195953 6.737064 7.951119 24 C 6.292506 9.279600 9.909294 5.591248 7.112174 25 C 4.975486 7.966975 8.981275 4.462831 6.105858 26 C 5.265221 2.373883 3.622786 2.358834 2.976239 27 C 6.429385 3.622420 2.346922 2.646327 3.596908 28 C 7.599742 4.074796 1.344896 4.030588 4.596192 29 C 7.843560 3.614755 2.351570 4.944248 5.069033 30 C 6.923833 2.342250 3.608211 4.795896 4.647143 31 C 5.599964 1.354612 4.065356 3.685079 3.638015 32 H 8.069561 6.888864 6.622731 4.774586 3.125380 33 H 6.765453 3.343877 4.897619 4.260398 2.133177 34 H 4.126966 4.781709 5.735809 0.974272 3.238913 35 H 2.848872 2.275490 6.230781 3.357472 4.114778 36 H 2.453899 7.229384 10.618141 6.047861 6.865099 37 H 4.432341 8.683944 11.343056 6.555782 7.251145 38 H 6.777321 10.756394 12.649783 7.952097 8.740874 39 H 7.114973 9.724752 9.753946 5.780286 7.444224 40 H 4.914952 7.361363 7.989361 3.627590 5.630217 41 H 6.571660 4.511201 2.587085 2.247772 3.718940 42 H 8.877730 4.500884 2.596538 5.987675 6.030924 43 H 7.363184 2.555094 4.506540 5.765314 5.380590 44 H 4.130811 2.333252 6.146505 3.360568 2.075363 45 H 3.541991 3.867944 6.737319 2.709377 2.045893 46 H 4.208311 4.652209 5.517029 2.616011 5.170125 47 H 3.467259 4.384545 6.609469 3.938461 5.954729 48 H 4.613230 3.474657 4.914387 3.348187 5.237569 6 7 8 9 10 6 N 0.000000 7 N 2.261255 0.000000 8 N 4.473345 6.432087 0.000000 9 N 9.129119 11.227660 7.624273 0.000000 10 C 1.320054 1.359439 5.759769 9.917735 0.000000 11 C 2.203397 1.321521 5.649995 11.283904 2.088251 12 C 2.438257 3.602036 3.345530 9.962218 3.475046 13 C 3.300547 4.376048 2.955616 9.967289 4.273134 14 C 4.630537 5.868225 2.474312 10.036573 5.726835 15 C 5.748346 6.878746 3.182292 10.375217 6.761221 16 C 4.757145 6.436876 1.302954 8.885024 6.016022 17 C 6.083959 8.071756 2.305149 7.760268 7.402036 18 C 5.281087 7.384895 1.379654 6.862039 6.588164 19 C 8.206913 10.361338 6.482032 1.159859 9.080620 20 C 5.645779 7.873225 2.463314 5.387451 6.876663 21 C 6.530788 8.781795 3.726325 4.831209 7.723747 22 C 7.238164 9.493607 4.871024 3.508707 8.325422 23 C 7.162172 9.377691 5.079522 2.595293 8.155081 24 C 6.362624 8.529822 4.247539 3.509250 7.353275 25 C 5.553382 7.738624 2.868480 4.832009 6.673675 26 C 3.993085 4.275920 4.420598 11.308185 4.589750 27 C 4.333118 4.332008 5.187443 11.481879 4.665149 28 C 5.394883 4.861604 6.538499 12.796369 5.476018 29 C 6.088718 5.318963 7.208850 13.881419 6.153444 30 C 5.852592 5.269488 6.681933 13.747276 6.096242 31 C 4.873263 4.766579 5.351259 12.525941 5.363104 32 H 2.099298 2.151370 6.393787 9.638037 1.080839 33 H 3.231559 2.148744 6.124046 12.220186 3.147835 34 H 3.266684 5.015983 1.926178 8.129181 4.389510 35 H 5.106435 6.101040 3.316512 10.930703 6.141684 36 H 6.955712 8.969583 3.347926 7.718648 8.262926 37 H 6.896201 9.101408 4.065795 5.634880 8.114334 38 H 8.056619 10.295838 5.827843 3.491339 9.113901 39 H 6.623687 8.678046 4.887655 3.492259 7.492289 40 H 5.165551 7.236082 2.525484 5.645521 6.256377 41 H 4.125928 4.411740 4.937673 10.680867 4.472427 42 H 7.024748 6.025717 8.283556 14.883905 6.961112 43 H 6.651649 5.946757 7.440731 14.657024 6.869675 44 H 3.262674 3.968797 4.036924 10.875088 4.124935 45 H 2.522461 4.196074 2.737456 9.113436 3.756075 46 H 5.645169 6.910148 3.002184 9.651526 6.643151 47 H 6.656293 7.875471 3.486573 10.576400 7.732318 48 H 6.074655 6.861047 4.184807 11.331473 6.938807 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346057 1.553550 0.000000 14 C 4.760558 2.549265 1.563834 0.000000 15 C 5.839163 3.921321 2.560267 1.535517 0.000000 16 C 5.443038 2.968045 2.521214 1.506478 2.487517 17 C 7.220765 4.774896 4.810220 3.917150 4.683988 18 C 6.668273 4.355248 4.256210 3.668885 4.359686 19 C 10.329936 8.891753 8.888824 8.909335 9.277153 20 C 7.372328 5.318702 5.261159 4.931380 5.495120 21 C 8.340857 6.338559 6.491826 6.137518 6.787121 22 C 9.211675 7.410124 7.553859 7.333986 7.902565 23 C 9.215180 7.603520 7.587576 7.528069 7.942579 24 C 8.348186 6.779840 6.569630 6.589171 6.879283 25 C 7.384043 5.594674 5.322097 5.229802 5.568183 26 C 3.218342 2.512419 1.526219 2.538090 3.003491 27 C 3.605846 3.567779 2.533159 3.629252 3.682299 28 C 4.237481 4.702551 3.806449 4.778945 4.684936 29 C 4.539683 5.064401 4.351032 5.133792 5.126104 30 C 4.232488 4.383431 3.849075 4.427603 4.658784 31 C 3.575532 3.107904 2.562998 3.125072 3.624999 32 H 3.131904 4.461698 5.200913 6.636400 7.615750 33 H 1.080476 2.854915 3.538950 4.813003 5.838219 34 H 4.374830 2.655327 1.924540 2.488031 3.075811 35 H 4.872763 2.750052 2.166481 1.092112 2.154494 36 H 8.144714 5.732894 5.869241 4.953823 5.683905 37 H 8.578952 6.487854 6.781054 6.303455 7.067076 38 H 10.039289 8.262403 8.510222 8.263364 8.882968 39 H 8.601818 7.243102 6.914352 7.064422 7.216358 40 H 6.851690 5.129255 4.619228 4.608372 4.789517 41 H 3.912907 3.807873 2.725420 3.871166 3.833153 42 H 5.363170 6.108979 5.433885 6.185443 6.093964 43 H 4.887277 5.066503 4.698359 5.102176 5.371809 44 H 2.733684 1.090366 2.190347 2.807902 4.226826 45 H 3.309032 1.090312 2.180509 2.761895 4.198659 46 H 6.023452 4.220530 2.781803 2.169520 1.092036 47 H 6.795323 4.715376 3.510899 2.171526 1.092347 48 H 5.800452 4.242367 2.824851 2.173987 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431312 0.000000 18 C 2.226561 1.365993 0.000000 19 C 7.734883 6.613658 5.702184 0.000000 20 C 3.596570 2.537510 1.474673 4.227592 0.000000 21 C 4.716930 3.034774 2.503541 3.719582 1.400251 22 C 5.972911 4.411628 3.775456 2.453549 2.420880 23 C 6.316435 5.202713 4.266758 1.435434 2.792159 24 C 5.538481 4.939345 3.764796 2.453787 2.421009 25 C 4.155870 3.756632 2.486852 3.720104 1.399863 26 C 3.866637 6.243139 5.748590 10.258919 6.749634 27 C 4.882208 7.240931 6.555028 10.498469 7.364164 28 C 6.137874 8.534789 7.909060 11.834326 8.745682 29 C 6.585730 8.991417 8.551383 12.879848 9.539336 30 C 5.874173 8.214125 7.955362 12.694167 9.079963 31 C 4.527775 6.848304 6.598241 11.451422 7.747368 32 H 6.812168 8.021412 7.119121 8.896185 7.199053 33 H 5.697767 7.609077 7.193451 11.235013 8.049796 34 H 2.452987 4.195285 3.175519 7.072056 3.772353 35 H 2.120048 4.267320 4.329121 9.790039 5.699086 36 H 3.489714 1.079779 2.208780 6.611400 2.940069 37 H 4.822882 2.753566 2.729217 4.584743 2.161140 38 H 6.859510 5.077127 4.648606 2.675376 3.403673 39 H 6.179924 5.875682 4.633378 2.675754 3.403978 40 H 3.778662 4.023023 2.686515 4.593598 2.150941 41 H 4.904129 7.143527 6.283575 9.740556 6.905648 42 H 7.650917 10.059223 9.629223 13.898504 10.611236 43 H 6.517766 8.773193 8.654884 13.585916 9.854561 44 H 3.356333 5.095710 4.951279 9.787996 6.059529 45 H 2.579465 3.930877 3.509047 8.030003 4.423395 46 H 2.771809 4.805798 4.202407 8.590535 5.102868 47 H 2.697429 4.501068 4.416732 9.468516 5.611707 48 H 3.440356 5.716486 5.412505 10.249698 6.538493 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407633 1.399690 0.000000 24 C 2.789243 2.426713 1.399143 0.000000 25 C 2.414403 2.789166 2.407569 1.386120 0.000000 26 C 8.005921 9.042498 8.998170 7.904887 6.702704 27 C 8.678992 9.581268 9.337812 8.132030 7.056850 28 C 10.062190 10.964571 10.698333 9.472404 8.421636 29 C 10.818386 11.820454 11.681086 10.510619 9.378351 30 C 10.293827 11.396441 11.419663 10.343297 9.121404 31 C 8.937335 10.064384 10.147786 9.122054 7.867757 32 H 7.957285 8.390922 8.115181 7.366342 6.878048 33 H 9.046910 10.005278 10.067658 9.182958 8.135505 34 H 5.091742 5.978399 5.818361 4.709295 3.526900 35 H 6.793378 8.061466 8.385712 7.534685 6.162439 36 H 2.942638 4.261984 5.272401 5.281504 4.281306 37 H 1.084398 2.133403 3.385690 3.873405 3.401985 38 H 2.146846 1.083861 2.157584 3.408490 3.873002 39 H 3.873217 3.408599 2.157023 1.083982 2.147635 40 H 3.395697 3.872719 3.390751 2.142442 1.083570 41 H 8.239161 9.026508 8.651116 7.392593 6.419254 42 H 11.896387 12.887310 12.719936 11.529823 10.419482 43 H 11.021427 12.176213 12.282790 11.252760 9.998127 44 H 6.996841 8.149187 8.469546 7.717649 6.493488 45 H 5.341700 6.429154 6.724713 6.024362 4.851618 46 H 6.461610 7.448763 7.319142 6.159476 4.927989 47 H 6.817039 7.974620 8.117511 7.145026 5.828650 48 H 7.844120 8.946259 8.938094 7.824700 6.542617 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405789 1.385308 0.000000 29 C 2.825214 2.428907 1.384947 0.000000 30 C 2.443021 2.785970 2.380730 1.390397 0.000000 31 C 1.394886 2.378965 2.720497 2.394069 1.384310 32 H 5.559872 5.492910 6.270412 7.037806 7.091234 33 H 3.049857 3.543622 3.918433 3.899931 3.446066 34 H 3.196768 3.609147 4.993487 5.876986 5.634933 35 H 2.758449 4.040149 4.998676 5.055733 4.099493 36 H 7.296791 8.316125 9.604951 10.031213 9.209443 37 H 8.304587 9.118370 10.487190 11.129008 10.480121 38 H 10.013816 10.597400 11.981584 12.807338 12.337605 39 H 8.131951 8.174658 9.461980 10.592996 10.567297 40 H 5.898289 6.137642 7.480692 8.486302 8.320373 41 H 2.146033 1.081634 2.145997 3.402904 3.867497 42 H 3.908193 3.404881 2.147696 1.083160 2.162224 43 H 3.410127 3.868864 3.377267 2.162208 1.083386 44 H 2.752665 3.992908 4.928465 4.987728 4.059049 45 H 3.461358 4.469148 5.690072 6.121657 5.430989 46 H 3.332392 3.678414 4.770635 5.476082 5.248241 47 H 4.010143 4.742966 5.666665 5.989861 5.425409 48 H 2.668716 3.205838 3.956598 4.270839 3.875501 31 32 33 34 35 31 C 0.000000 32 H 6.399962 0.000000 33 H 2.983954 4.162719 0.000000 34 H 4.434771 5.025338 4.939841 0.000000 35 H 2.823849 7.125639 4.717972 3.490896 0.000000 36 H 7.845968 8.835489 8.537896 5.235516 5.212395 37 H 9.101464 8.415012 9.218521 5.622212 6.806271 38 H 10.990909 9.137375 10.836988 6.999114 8.928233 39 H 9.422526 7.414239 9.463164 4.995934 8.072177 40 H 7.124741 6.525114 7.563326 2.752375 5.623854 41 H 3.367022 5.154834 4.126596 3.169564 4.522642 42 H 3.386795 7.796247 4.661927 6.930402 6.063015 43 H 2.135601 7.883786 3.961886 6.556502 4.572189 44 H 2.821684 5.161000 2.696202 3.633694 2.562639 45 H 4.113859 4.605368 3.796709 2.539873 3.070294 46 H 4.258907 7.389871 6.180203 2.647850 3.061406 47 H 4.432589 8.586497 6.758212 3.889023 2.512468 48 H 3.076666 7.833373 5.640776 3.742855 2.474033 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.726906 2.457381 0.000000 39 H 6.291863 4.957345 4.303480 0.000000 40 H 4.747492 4.298110 4.956563 2.472106 0.000000 41 H 8.219263 8.790045 10.064950 7.332733 5.455345 42 H 11.095137 12.212077 13.878700 11.571432 9.507730 43 H 9.719465 11.124024 13.085612 11.529154 9.238616 44 H 5.985803 7.000199 8.945369 8.242353 6.075958 45 H 4.836394 5.447362 7.241148 6.598925 4.561340 46 H 5.816657 6.899098 8.475704 6.380729 4.040645 47 H 5.393038 7.007450 8.908444 7.556036 5.157837 48 H 6.714307 8.125833 9.936761 8.085729 5.700187 41 42 43 44 45 41 H 0.000000 42 H 4.287898 0.000000 43 H 4.950476 2.518489 0.000000 44 H 4.475714 5.984676 4.538842 0.000000 45 H 4.538507 7.176823 6.087544 1.771949 0.000000 46 H 3.518046 6.435952 6.082665 4.762083 4.411329 47 H 4.911866 6.909305 6.005821 4.906858 4.853015 48 H 3.563873 5.172069 4.573688 4.424105 4.756248 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774637 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319078 0.0729732 0.0655474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4753868563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4329307148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000025 -0.000015 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2953 902. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2802 2683. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003409 0.000002679 0.000001595 2 9 -0.000000407 0.000001973 0.000001648 3 9 -0.000003341 -0.000000210 0.000000558 4 8 -0.000002206 0.000002896 -0.000000403 5 7 0.000001433 -0.000001026 0.000002279 6 7 -0.000000210 -0.000001808 -0.000001260 7 7 0.000002280 -0.000000729 -0.000000596 8 7 -0.000000232 -0.000001219 0.000004821 9 7 0.000002197 -0.000004054 0.000000418 10 6 0.000003521 -0.000001139 -0.000001393 11 6 0.000004588 0.000000797 0.000000626 12 6 0.000002824 0.000000131 -0.000000051 13 6 0.000000054 -0.000001010 -0.000002849 14 6 -0.000002927 0.000000057 -0.000001145 15 6 -0.000000600 -0.000000454 0.000000944 16 6 0.000001999 0.000000685 0.000001637 17 6 0.000002010 0.000001620 -0.000000327 18 6 0.000000631 0.000001021 -0.000004792 19 6 -0.000001935 -0.000002818 -0.000003384 20 6 -0.000000186 0.000000039 0.000001799 21 6 0.000001124 -0.000000480 -0.000001042 22 6 0.000000274 -0.000000219 -0.000000438 23 6 -0.000000587 -0.000001462 -0.000000930 24 6 0.000000500 -0.000001294 -0.000002805 25 6 -0.000000645 -0.000000698 -0.000000567 26 6 -0.000003332 0.000001284 -0.000000236 27 6 -0.000001772 0.000001564 -0.000000113 28 6 0.000002494 0.000000363 -0.000001686 29 6 -0.000003258 -0.000000301 0.000002099 30 6 0.000000187 0.000001267 -0.000000232 31 6 0.000003785 0.000001660 0.000002208 32 1 0.000001573 -0.000002403 -0.000001370 33 1 0.000000882 -0.000000882 0.000000035 34 1 -0.000000390 -0.000001691 0.000001111 35 1 0.000000802 0.000001731 0.000001096 36 1 0.000000037 0.000001676 0.000000619 37 1 0.000001127 -0.000000414 0.000000212 38 1 0.000000798 -0.000001241 -0.000000178 39 1 -0.000000991 -0.000002186 -0.000001488 40 1 -0.000001541 -0.000001409 0.000000193 41 1 -0.000000517 -0.000001256 -0.000001059 42 1 -0.000000670 0.000000743 -0.000000188 43 1 0.000000461 0.000001687 0.000001137 44 1 0.000000438 0.000000787 0.000000447 45 1 0.000000935 0.000000198 0.000001589 46 1 -0.000003446 0.000001862 -0.000000015 47 1 -0.000002141 0.000001737 0.000000841 48 1 -0.000002212 0.000001941 0.000000635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004821 RMS 0.000001705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003984 RMS 0.000000774 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 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 DE= -5.46D-12 DEPred=-4.56D-10 R= 1.20D-02 Trust test= 1.20D-02 RLast= 2.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00005 0.00103 0.00263 0.00353 Eigenvalues --- 0.00429 0.00518 0.00703 0.00891 0.00965 Eigenvalues --- 0.01218 0.01377 0.01606 0.01685 0.01747 Eigenvalues --- 0.01815 0.01889 0.01984 0.01999 0.02017 Eigenvalues --- 0.02079 0.02122 0.02156 0.02233 0.02348 Eigenvalues --- 0.02375 0.02417 0.02487 0.02575 0.02724 Eigenvalues --- 0.02893 0.03133 0.03279 0.03562 0.04176 Eigenvalues --- 0.04475 0.04664 0.04957 0.05251 0.05301 Eigenvalues --- 0.05475 0.05552 0.06016 0.06243 0.06716 Eigenvalues --- 0.07655 0.07838 0.08038 0.08329 0.10418 Eigenvalues --- 0.10799 0.11229 0.12354 0.12959 0.13439 Eigenvalues --- 0.13699 0.13833 0.14253 0.14701 0.14739 Eigenvalues --- 0.15207 0.15304 0.15491 0.15773 0.16036 Eigenvalues --- 0.16196 0.16765 0.17584 0.17839 0.18349 Eigenvalues --- 0.19113 0.19493 0.20364 0.20937 0.21109 Eigenvalues --- 0.21594 0.21882 0.22326 0.22625 0.23148 Eigenvalues --- 0.23308 0.24311 0.24400 0.24734 0.25770 Eigenvalues --- 0.26478 0.27144 0.28110 0.28295 0.29038 Eigenvalues --- 0.29481 0.30804 0.31120 0.31563 0.32477 Eigenvalues --- 0.33468 0.33888 0.34037 0.34352 0.34422 Eigenvalues --- 0.34697 0.34987 0.35370 0.35459 0.35554 Eigenvalues --- 0.35662 0.35710 0.35768 0.35870 0.36168 Eigenvalues --- 0.36276 0.36749 0.37220 0.38077 0.39041 Eigenvalues --- 0.39473 0.41250 0.41826 0.42615 0.42817 Eigenvalues --- 0.43756 0.44285 0.45532 0.46262 0.46768 Eigenvalues --- 0.47131 0.48346 0.48631 0.48940 0.49051 Eigenvalues --- 0.50144 0.50303 0.51275 0.52761 0.56711 Eigenvalues --- 0.58375 0.61968 1.24464 Eigenvalue 1 is 3.26D-08 Eigenvector: D7 D6 D5 D13 D11 1 0.35230 0.35045 0.34251 -0.15946 -0.15485 D31 D48 D37 D50 D25 1 0.15396 0.14039 0.13919 0.13633 0.12956 Eigenvalue 2 is 4.71D-05 Eigenvector: D60 D61 D54 D55 D57 1 -0.25531 -0.25003 -0.24992 -0.24464 -0.23868 D58 D62 D56 D59 D65 1 -0.23340 -0.22562 -0.22023 -0.20899 -0.17134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 259 258 257 256 255 RFO step: Lambda=-2.90468796D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.07013 -0.05963 -0.04907 -0.00603 1.18486 Iteration 1 RMS(Cart)= 0.00013134 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 3.27537 0.00000 0.00001 0.00001 0.00002 3.27539 R2 3.24657 0.00000 0.00000 0.00004 0.00004 3.24661 R3 2.55985 0.00000 0.00000 0.00001 0.00001 2.55985 R4 2.54149 0.00000 -0.00001 0.00000 -0.00001 2.54148 R5 2.65409 0.00000 -0.00001 0.00002 0.00001 2.65410 R6 1.84111 0.00000 0.00000 0.00005 0.00005 1.84116 R7 2.55559 0.00000 0.00000 0.00001 0.00001 2.55560 R8 2.54012 0.00000 0.00000 0.00002 0.00002 2.54014 R9 2.73569 0.00000 0.00000 0.00002 0.00002 2.73571 R10 2.49454 0.00000 0.00000 0.00001 0.00001 2.49455 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49731 0.00000 0.00000 -0.00002 -0.00002 2.49730 R13 2.46223 0.00000 0.00000 0.00004 0.00004 2.46226 R14 2.60717 0.00000 -0.00001 -0.00004 -0.00005 2.60712 R15 2.19182 0.00000 0.00000 -0.00001 0.00000 2.19181 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 -0.00001 -0.00001 2.04179 R18 2.93578 0.00000 0.00001 0.00002 0.00002 2.93581 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00001 0.00001 2.06040 R21 2.95522 0.00000 0.00000 -0.00001 0.00000 2.95521 R22 2.88414 0.00000 0.00000 0.00002 0.00001 2.88415 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84683 0.00000 0.00000 0.00003 0.00003 2.84686 R25 2.06379 0.00000 0.00000 -0.00001 -0.00001 2.06378 R26 2.06365 0.00000 -0.00001 0.00001 0.00000 2.06365 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78673 0.00000 0.00001 -0.00001 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00006 0.00006 2.71264 R33 2.64609 0.00000 0.00000 -0.00003 -0.00003 2.64606 R34 2.64536 0.00000 0.00000 0.00003 0.00003 2.64539 R35 2.61841 0.00000 0.00000 0.00002 0.00002 2.61843 R36 2.04921 0.00000 0.00000 0.00000 -0.00001 2.04921 R37 2.64503 0.00000 0.00000 -0.00002 -0.00002 2.64501 R38 2.04820 0.00000 0.00000 0.00002 0.00002 2.04822 R39 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R40 2.61939 0.00000 0.00000 -0.00001 -0.00001 2.61938 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 0.00000 0.00002 0.00002 2.63383 R44 2.63595 0.00000 -0.00001 0.00002 0.00001 2.63596 R45 2.61785 0.00000 0.00000 -0.00002 -0.00002 2.61783 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00001 0.00001 2.61718 R48 2.62747 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61597 0.00000 0.00000 0.00000 0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 -0.00001 2.04730 A1 1.56333 0.00000 -0.00001 -0.00002 -0.00002 1.56331 A2 1.86061 0.00000 0.00001 -0.00003 -0.00003 1.86058 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91278 A4 2.11299 0.00000 0.00000 0.00003 0.00003 2.11302 A5 2.25552 0.00000 0.00000 -0.00002 -0.00002 2.25550 A6 1.78838 0.00000 0.00000 -0.00001 -0.00001 1.78837 A7 1.78572 0.00000 0.00000 0.00000 -0.00001 1.78571 A8 1.95766 0.00000 0.00000 0.00003 0.00003 1.95770 A9 2.00893 0.00000 0.00000 0.00001 0.00001 2.00894 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12276 A11 2.15147 0.00000 0.00000 -0.00001 -0.00001 2.15146 A12 1.92893 0.00000 0.00000 0.00001 0.00001 1.92895 A13 2.14438 0.00000 -0.00001 0.00002 0.00001 2.14439 A14 2.20984 0.00000 0.00001 -0.00003 -0.00002 2.20982 A15 1.95449 0.00000 0.00000 -0.00003 -0.00003 1.95446 A16 1.90063 0.00000 0.00000 -0.00002 -0.00002 1.90061 A17 1.86029 0.00000 0.00000 0.00001 0.00001 1.86030 A18 1.93135 0.00000 -0.00001 0.00000 -0.00001 1.93134 A19 1.91787 0.00000 0.00000 -0.00001 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00004 0.00004 1.89713 A21 1.91354 0.00000 -0.00001 0.00001 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00004 0.00004 1.92949 A23 1.86964 0.00000 0.00000 0.00001 0.00001 1.86965 A24 1.91500 0.00000 0.00000 -0.00005 -0.00005 1.91495 A25 1.90810 0.00000 -0.00001 0.00001 0.00000 1.90810 A26 1.92753 0.00000 0.00001 -0.00002 -0.00001 1.92752 A27 1.94412 0.00000 0.00001 0.00000 0.00001 1.94413 A28 1.92663 0.00000 -0.00001 0.00001 0.00000 1.92664 A29 1.88490 0.00000 -0.00001 0.00005 0.00005 1.88495 A30 1.91483 0.00000 0.00000 0.00001 0.00001 1.91484 A31 1.90222 0.00000 0.00000 -0.00005 -0.00005 1.90217 A32 1.88995 0.00000 0.00000 -0.00003 -0.00003 1.88992 A33 1.92286 0.00000 0.00000 0.00004 0.00004 1.92290 A34 1.92530 0.00000 0.00000 -0.00004 -0.00004 1.92526 A35 1.92878 0.00000 -0.00001 0.00002 0.00002 1.92879 A36 1.89866 0.00000 0.00000 -0.00002 -0.00002 1.89864 A37 1.89667 0.00000 0.00000 0.00001 0.00001 1.89669 A38 1.89082 0.00000 0.00000 -0.00001 -0.00001 1.89081 A39 1.98477 0.00000 0.00000 -0.00002 -0.00001 1.98476 A40 2.14641 0.00000 -0.00001 0.00002 0.00001 2.14642 A41 2.15191 0.00000 0.00001 -0.00001 0.00000 2.15191 A42 1.92595 0.00000 0.00001 0.00002 0.00003 1.92597 A43 2.10974 0.00000 -0.00001 -0.00001 -0.00002 2.10972 A44 2.24729 0.00000 0.00000 -0.00001 -0.00001 2.24728 A45 1.99295 0.00000 0.00000 -0.00002 -0.00002 1.99292 A46 2.08175 0.00000 0.00001 0.00003 0.00004 2.08179 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20843 A48 2.11336 0.00000 0.00001 -0.00002 -0.00001 2.11334 A49 2.09043 0.00000 0.00000 0.00002 0.00001 2.09045 A50 2.07940 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 -0.00001 -0.00001 2.10028 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07646 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 -0.00002 -0.00002 2.09919 A56 2.09600 0.00000 0.00000 0.00003 0.00003 2.09602 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 -0.00001 -0.00001 2.09284 A59 2.09848 0.00000 0.00000 0.00001 0.00001 2.09849 A60 2.08788 0.00000 0.00000 0.00000 -0.00001 2.08787 A61 2.09572 0.00000 0.00000 -0.00001 -0.00001 2.09571 A62 2.09958 0.00000 0.00000 0.00001 0.00002 2.09959 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 -0.00002 -0.00002 2.09922 A67 2.13975 0.00000 0.00000 0.00003 0.00003 2.13978 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00001 2.08885 A71 2.10131 0.00000 -0.00001 0.00000 -0.00001 2.10130 A72 2.06890 0.00000 0.00000 0.00001 0.00002 2.06891 A73 2.07603 0.00000 0.00000 -0.00002 -0.00002 2.07602 A74 2.13825 0.00000 -0.00001 0.00001 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00001 2.06201 A76 2.10256 0.00000 -0.00001 0.00000 -0.00001 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 -0.00001 -0.00001 2.11827 A80 2.08327 0.00000 0.00000 0.00001 0.00001 2.08328 A81 2.08377 0.00000 0.00000 0.00002 0.00002 2.08379 A82 2.05169 0.00000 0.00000 -0.00002 -0.00002 2.05168 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14767 A84 3.14151 0.00000 -0.00001 0.00007 0.00006 3.14157 A85 3.14189 0.00000 -0.00001 0.00004 0.00004 3.14193 D1 0.00026 0.00000 0.00000 0.00001 0.00002 0.00027 D2 3.12761 0.00000 0.00000 0.00002 0.00002 3.12763 D3 0.00807 0.00000 0.00000 -0.00002 -0.00002 0.00805 D4 -3.11309 0.00000 0.00000 -0.00004 -0.00004 -3.11314 D5 1.26447 0.00000 0.00002 0.00029 0.00031 1.26477 D6 -0.84897 0.00000 0.00002 0.00032 0.00034 -0.84863 D7 -2.94999 0.00000 0.00001 0.00031 0.00031 -2.94968 D8 0.00507 0.00000 0.00000 0.00006 0.00006 0.00513 D9 3.08669 0.00000 -0.00002 0.00006 0.00004 3.08674 D10 -0.00608 0.00000 0.00000 -0.00003 -0.00004 -0.00612 D11 -3.14013 0.00000 -0.00002 -0.00013 -0.00014 -3.14027 D12 -3.08134 0.00000 0.00002 -0.00005 -0.00002 -3.08137 D13 0.06780 0.00000 0.00001 -0.00014 -0.00013 0.06767 D14 -1.58262 0.00000 0.00003 -0.00011 -0.00008 -1.58270 D15 2.55894 0.00000 0.00004 -0.00008 -0.00004 2.55889 D16 0.51524 0.00000 0.00004 -0.00013 -0.00009 0.51514 D17 1.48601 0.00000 0.00000 -0.00010 -0.00010 1.48591 D18 -0.65562 0.00000 0.00001 -0.00007 -0.00006 -0.65568 D19 -2.69932 0.00000 0.00001 -0.00012 -0.00011 -2.69943 D20 -0.00262 0.00000 0.00000 -0.00006 -0.00006 -0.00268 D21 3.13200 0.00000 0.00000 0.00002 0.00001 3.13201 D22 -0.00085 0.00000 0.00000 0.00004 0.00004 -0.00081 D23 -3.13534 0.00000 0.00000 -0.00004 -0.00004 -3.13538 D24 0.00411 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13781 0.00000 0.00001 0.00009 0.00011 3.13792 D26 -0.00853 0.00000 0.00000 -0.00001 -0.00001 -0.00854 D27 -3.13583 0.00000 0.00000 -0.00001 -0.00001 -3.13585 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13631 0.00000 0.00001 0.00001 0.00002 -3.13629 D30 0.95271 0.00000 0.00002 0.00001 0.00003 0.95274 D31 3.07484 0.00000 0.00001 0.00004 0.00005 3.07490 D32 -1.09204 0.00000 0.00002 -0.00001 0.00002 -1.09203 D33 3.07680 0.00000 0.00001 -0.00003 -0.00001 3.07679 D34 -1.08425 0.00000 0.00001 0.00000 0.00001 -1.08424 D35 1.03205 0.00000 0.00002 -0.00005 -0.00003 1.03202 D36 -1.11123 0.00000 0.00001 0.00002 0.00003 -1.11120 D37 1.01090 0.00000 0.00001 0.00005 0.00006 1.01096 D38 3.12720 0.00000 0.00002 0.00000 0.00002 3.12722 D39 -1.04232 0.00000 -0.00001 -0.00004 -0.00005 -1.04237 D40 1.08947 0.00000 -0.00001 -0.00002 -0.00003 1.08943 D41 -3.13059 0.00000 -0.00001 -0.00002 -0.00003 -3.13062 D42 3.12829 0.00000 0.00000 -0.00005 -0.00005 3.12824 D43 -1.02310 0.00000 0.00000 -0.00003 -0.00003 -1.02314 D44 1.04003 0.00000 0.00000 -0.00003 -0.00003 1.03999 D45 1.02372 0.00000 0.00000 -0.00001 -0.00001 1.02371 D46 -3.12767 0.00000 0.00000 0.00000 0.00001 -3.12767 D47 -1.06454 0.00000 0.00000 0.00001 0.00001 -1.06454 D48 -0.02879 0.00000 0.00000 0.00017 0.00017 -0.02862 D49 -3.13852 0.00000 0.00002 0.00008 0.00011 -3.13841 D50 2.04346 0.00000 -0.00002 0.00020 0.00018 2.04364 D51 -1.06627 0.00000 0.00001 0.00010 0.00011 -1.06615 D52 -2.13103 0.00000 -0.00001 0.00013 0.00012 -2.13092 D53 1.04242 0.00000 0.00002 0.00004 0.00005 1.04247 D54 1.00707 0.00000 -0.00002 0.00017 0.00015 1.00722 D55 3.10354 0.00000 -0.00002 0.00015 0.00013 3.10367 D56 -1.08914 0.00000 -0.00002 0.00012 0.00010 -1.08904 D57 -1.13152 0.00000 -0.00002 0.00015 0.00013 -1.13139 D58 0.96495 0.00000 -0.00002 0.00012 0.00011 0.96506 D59 3.05545 0.00000 -0.00002 0.00010 0.00008 3.05553 D60 3.08504 0.00000 -0.00002 0.00021 0.00019 3.08523 D61 -1.10168 0.00000 -0.00002 0.00019 0.00016 -1.10151 D62 0.98883 0.00000 -0.00002 0.00016 0.00013 0.98896 D63 2.36968 0.00000 -0.00001 0.00004 0.00003 2.36971 D64 -0.78750 0.00000 -0.00001 0.00004 0.00003 -0.78747 D65 -1.76457 0.00000 0.00000 0.00006 0.00005 -1.76451 D66 1.36144 0.00000 0.00000 0.00006 0.00005 1.36149 D67 0.30964 0.00000 0.00000 -0.00002 -0.00001 0.30963 D68 -2.84754 0.00000 0.00000 -0.00002 -0.00001 -2.84755 D69 -0.01466 0.00000 0.00000 0.00001 0.00002 -0.01464 D70 3.13764 0.00000 -0.00001 0.00000 -0.00001 3.13764 D71 3.10445 0.00000 0.00000 0.00005 0.00004 3.10449 D72 -0.02643 0.00000 -0.00001 0.00003 0.00002 -0.02641 D73 2.83195 0.00000 0.00002 0.00004 0.00006 2.83201 D74 -0.30742 0.00000 0.00001 -0.00003 -0.00002 -0.30745 D75 -0.32085 0.00000 0.00003 0.00006 0.00008 -0.32076 D76 2.82297 0.00000 0.00002 -0.00002 0.00000 2.82297 D77 3.13260 0.00000 -0.00001 -0.00009 -0.00010 3.13250 D78 -0.02754 0.00000 0.00000 -0.00009 -0.00008 -0.02762 D79 -0.01120 0.00000 0.00000 -0.00002 -0.00002 -0.01122 D80 3.11185 0.00000 0.00001 -0.00001 0.00000 3.11184 D81 -3.13624 0.00000 0.00001 0.00012 0.00013 -3.13612 D82 -0.00115 0.00000 0.00000 0.00005 0.00005 -0.00110 D83 0.00753 0.00000 0.00000 0.00005 0.00005 0.00758 D84 -3.14057 0.00000 -0.00001 -0.00002 -0.00003 -3.14060 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13920 0.00000 0.00001 0.00001 0.00002 3.13922 D87 -3.11602 0.00000 -0.00002 -0.00002 -0.00003 -3.11605 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13795 0.00000 0.00002 -0.00003 0.00000 3.13795 D90 0.00039 0.00000 0.00001 0.00002 0.00003 0.00042 D91 0.00601 0.00000 0.00001 -0.00004 -0.00003 0.00598 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14156 0.00000 -0.00003 0.00005 0.00003 -3.14153 D94 0.00319 0.00000 -0.00001 0.00005 0.00004 0.00323 D95 -0.00400 0.00000 -0.00001 0.00001 -0.00001 -0.00401 D96 3.14075 0.00000 0.00000 0.00001 0.00001 3.14076 D97 -0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00005 D98 -3.13509 0.00000 0.00002 0.00003 0.00005 -3.13504 D99 3.13841 0.00000 0.00000 -0.00004 -0.00005 3.13836 D100 0.00334 0.00000 0.00001 0.00002 0.00003 0.00337 D101 -3.10967 0.00000 0.00001 -0.00003 -0.00003 -3.10969 D102 0.02719 0.00000 0.00002 -0.00002 0.00000 0.02719 D103 0.00177 0.00000 -0.00002 0.00005 0.00004 0.00181 D104 3.13863 0.00000 0.00000 0.00006 0.00006 3.13869 D105 -0.02212 0.00000 -0.00002 0.00001 -0.00001 -0.02213 D106 3.10872 0.00000 0.00000 0.00005 0.00005 3.10877 D107 -3.13280 0.00000 0.00001 -0.00008 -0.00008 -3.13288 D108 -0.00196 0.00000 0.00003 -0.00004 -0.00001 -0.00197 D109 3.13916 0.00000 0.00001 -0.00002 -0.00001 3.13915 D110 -0.00043 0.00000 -0.00001 -0.00001 -0.00002 -0.00045 D111 0.00234 0.00000 -0.00001 -0.00003 -0.00004 0.00230 D112 -3.13725 0.00000 -0.00002 -0.00002 -0.00004 -3.13729 D113 -3.14043 0.00000 0.00001 -0.00004 -0.00003 -3.14046 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00085 0.00000 0.00002 -0.00005 -0.00003 -0.00088 D116 3.14021 0.00000 0.00001 -0.00001 0.00000 3.14021 D117 0.00070 0.00000 -0.00001 0.00006 0.00005 0.00075 D118 3.14117 0.00000 -0.00001 0.00008 0.00007 3.14123 D119 -3.14036 0.00000 0.00000 0.00002 0.00002 -3.14033 D120 0.00011 0.00000 0.00000 0.00003 0.00003 0.00015 D121 3.13175 0.00000 0.00001 0.00002 0.00003 3.13178 D122 0.00073 0.00000 -0.00002 -0.00002 -0.00004 0.00069 D123 -0.00874 0.00000 0.00001 0.00001 0.00002 -0.00872 D124 -3.13977 0.00000 -0.00002 -0.00003 -0.00005 -3.13981 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000759 0.000006 NO RMS Displacement 0.000131 0.000004 NO Predicted change in Energy=-6.058401D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992899 7.927783 6.677324 2 9 0 -2.006834 10.812646 2.835680 3 9 0 2.411990 9.469099 -0.000145 4 8 0 1.073052 8.393492 4.471319 5 7 0 1.117271 11.169824 5.084449 6 7 0 2.151857 10.906788 5.914711 7 7 0 2.699535 12.551099 4.462260 8 7 0 -0.511391 7.358228 6.486259 9 7 0 3.789649 4.281330 11.978470 10 6 0 3.071493 11.759668 5.503098 11 6 0 1.463981 12.145432 4.227240 12 6 0 -0.104853 10.396220 5.145393 13 6 0 -0.064418 9.169101 4.193502 14 6 0 -1.365180 8.319601 4.372212 15 6 0 -1.373853 7.104440 3.433533 16 6 0 -1.499399 7.859413 5.800407 17 6 0 -2.209210 7.235694 8.040581 18 6 0 -0.890906 7.007105 7.765343 19 6 0 2.997715 4.743816 11.268390 20 6 0 0.109716 6.428935 8.681385 21 6 0 -0.108396 6.398355 10.064189 22 6 0 0.832767 5.843376 10.916322 23 6 0 2.017405 5.315858 10.389573 24 6 0 2.251221 5.348665 9.010499 25 6 0 1.300622 5.902491 8.167318 26 6 0 0.062542 9.652466 2.751418 27 6 0 1.187991 9.325333 1.997151 28 6 0 1.313285 9.799503 0.701576 29 6 0 0.353067 10.600223 0.105820 30 6 0 -0.775421 10.932679 0.846882 31 6 0 -0.899110 10.457920 2.141342 32 1 0 4.042592 11.817094 5.974140 33 1 0 0.794504 12.524699 3.468706 34 1 0 0.904502 7.946280 5.320349 35 1 0 -2.219775 8.957205 4.135930 36 1 0 -2.757702 7.022094 8.945817 37 1 0 -1.011549 6.825523 10.485797 38 1 0 0.658125 5.825180 11.985875 39 1 0 3.169910 4.940084 8.605404 40 1 0 1.475460 5.924180 7.098167 41 1 0 1.961211 8.705177 2.430128 42 1 0 0.485590 10.953714 -0.909421 43 1 0 -1.558691 11.556002 0.432542 44 1 0 -0.946189 11.045235 4.900786 45 1 0 -0.210206 10.061502 6.177700 46 1 0 -0.494825 6.482319 3.614701 47 1 0 -2.270593 6.503260 3.599866 48 1 0 -1.365013 7.426870 2.389968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904384 0.000000 3 F 8.727948 5.419689 0.000000 4 O 4.649225 4.244209 4.789957 0.000000 5 N 5.471890 3.865820 5.515601 2.843572 0.000000 6 N 5.993710 5.175326 6.092630 3.092548 1.352365 7 N 7.660637 5.274267 5.430881 4.464440 2.190570 8 N 2.553190 5.243670 7.421279 2.764455 4.375600 9 N 9.348889 12.643097 13.126238 8.980373 10.105468 10 C 7.269044 5.813895 5.997278 4.048392 2.083786 11 C 6.607212 3.969800 5.092374 3.780139 1.344182 12 C 4.096438 3.020880 5.802639 2.419247 1.447675 13 C 4.035622 2.884076 4.879474 1.404489 2.488587 14 C 2.848952 2.997986 5.891169 2.441364 3.846247 15 C 3.717712 3.809052 5.631551 2.953980 5.045648 16 C 1.733262 4.215291 7.178890 2.944354 4.279998 17 C 1.718030 6.318745 9.539228 4.985315 5.939830 18 C 2.539647 6.326848 8.790526 4.077964 5.343051 19 C 8.191641 11.531990 12.233204 7.951392 9.114317 20 C 3.986104 7.607165 9.482195 4.744697 6.035656 21 C 4.704292 8.679940 10.820011 6.054467 7.004783 22 C 6.078616 9.902209 11.610731 6.935336 7.903337 23 C 6.760628 10.172043 11.196042 6.737162 7.951320 24 C 6.292563 9.279790 9.909366 5.591351 7.112356 25 C 4.975561 7.967135 8.981275 4.462878 6.105939 26 C 5.265262 2.373907 3.622793 2.358857 2.976216 27 C 6.429386 3.622449 2.346920 2.646328 3.597020 28 C 7.599744 4.074806 1.344891 4.030576 4.596278 29 C 7.843601 3.614746 2.351560 4.944251 5.069043 30 C 6.923919 2.342243 3.608201 4.795922 4.647095 31 C 5.600060 1.354617 4.065356 3.685116 3.637922 32 H 8.069655 6.888715 6.622992 4.774692 3.125382 33 H 6.765448 3.343553 4.897538 4.260246 2.133188 34 H 4.126918 4.781789 5.735779 0.974299 3.239160 35 H 2.848879 2.275666 6.230762 3.357523 4.114760 36 H 2.453906 7.229513 10.618088 6.047854 6.865074 37 H 4.432290 8.684010 11.343020 6.555763 7.251165 38 H 6.777287 10.756527 12.649857 7.952165 8.741036 39 H 7.115058 9.724986 9.754071 5.780441 7.444468 40 H 4.915055 7.361539 7.989342 3.627639 5.630288 41 H 6.571622 4.511239 2.587084 2.247763 3.719159 42 H 8.877772 4.500873 2.596513 5.987672 6.030937 43 H 7.363303 2.555090 4.506516 5.765350 5.380534 44 H 4.130813 2.333179 6.146600 3.360583 2.075361 45 H 3.541999 3.867969 6.737405 2.709381 2.045916 46 H 4.208254 4.652395 5.517023 2.616222 5.170273 47 H 3.467239 4.384559 6.609301 3.938574 5.954698 48 H 4.613280 3.474776 4.914172 3.348214 5.237524 6 7 8 9 10 6 N 0.000000 7 N 2.261266 0.000000 8 N 4.473459 6.432148 0.000000 9 N 9.129526 11.228127 7.624345 0.000000 10 C 1.320061 1.359433 5.759890 9.918253 0.000000 11 C 2.203399 1.321512 5.650007 11.284254 2.088234 12 C 2.438292 3.602050 3.345533 9.962428 3.475070 13 C 3.300604 4.376022 2.955636 9.967441 4.273174 14 C 4.630592 5.868184 2.474346 10.036685 5.726869 15 C 5.748453 6.878725 3.182355 10.375339 6.761312 16 C 4.757229 6.436894 1.302973 8.885110 6.016098 17 C 6.084009 8.071784 2.305107 7.760254 7.402094 18 C 5.281171 7.384950 1.379628 6.862062 6.588263 19 C 8.207288 10.361756 6.482110 1.159856 9.081091 20 C 5.645882 7.873313 2.463318 5.387475 6.876797 21 C 6.530917 8.781932 3.726304 4.831255 7.723918 22 C 7.238387 9.493855 4.871036 3.508746 8.325707 23 C 7.162469 9.378008 5.079561 2.595321 8.155453 24 C 6.362901 8.530094 4.247606 3.509248 7.353616 25 C 5.553542 7.738759 2.868540 4.832008 6.673872 26 C 3.993117 4.275838 4.420629 11.308356 4.589753 27 C 4.333279 4.332100 5.187436 11.482044 4.665322 28 C 5.395003 4.861658 6.538488 12.796521 5.476144 29 C 6.088747 5.318872 7.208871 13.881582 6.153435 30 C 5.852565 5.269304 6.681990 13.747457 6.096147 31 C 4.873211 4.766372 5.351329 12.526125 5.362988 32 H 2.099302 2.151359 6.393944 9.638657 1.080838 33 H 3.231560 2.148718 6.124003 12.220479 3.147809 34 H 3.267073 5.016255 1.926111 8.129361 4.389894 35 H 5.106476 6.100998 3.316526 10.930801 6.141699 36 H 6.955733 8.969594 3.347883 7.718586 8.262955 37 H 6.896281 9.101503 4.065739 5.634935 8.114451 38 H 8.056861 10.296121 5.827845 3.491414 9.114214 39 H 6.624033 8.678389 4.887757 3.492221 7.492710 40 H 5.165700 7.236188 2.525570 5.645510 6.256555 41 H 4.126228 4.412006 4.937635 10.681032 4.472783 42 H 7.024772 6.025625 8.283573 14.884061 6.961096 43 H 6.651602 5.946540 7.440809 14.657218 6.869543 44 H 3.262683 3.968783 4.036929 10.875302 4.124920 45 H 2.522501 4.196119 2.737447 9.113626 3.756115 46 H 5.645432 6.910310 3.002223 9.651617 6.643424 47 H 6.656397 7.875421 3.486693 10.576602 7.732399 48 H 6.074702 6.860952 4.184852 11.331564 6.938825 11 12 13 14 15 11 C 0.000000 12 C 2.522694 0.000000 13 C 3.345995 1.553562 0.000000 14 C 4.760478 2.549231 1.563832 0.000000 15 C 5.839081 3.921306 2.560273 1.535516 0.000000 16 C 5.443017 2.968028 2.521230 1.506495 2.487537 17 C 7.220764 4.774868 4.810221 3.917164 4.684009 18 C 6.668288 4.355240 4.256215 3.668912 4.359735 19 C 10.330249 8.891945 8.888974 8.909454 9.277292 20 C 7.372366 5.318706 5.261172 4.931420 5.495201 21 C 8.340937 6.338571 6.491836 6.137531 6.787159 22 C 9.211848 7.410205 7.553920 7.334033 7.902632 23 C 9.215405 7.603649 7.587672 7.528146 7.942679 24 C 8.348374 6.779966 6.569732 6.589273 6.879422 25 C 7.384119 5.594729 5.322151 5.229890 5.568323 26 C 3.218224 2.512431 1.526226 2.538088 3.003489 27 C 3.605888 3.567867 2.533158 3.629201 3.682201 28 C 4.237500 4.702627 3.806444 4.778897 4.684833 29 C 4.539593 5.064445 4.351039 5.133781 5.126053 30 C 4.232318 4.383452 3.849103 4.427634 4.658787 31 C 3.575313 3.107889 2.563030 3.125126 3.625047 32 H 3.131884 4.461726 5.200968 6.636462 7.615882 33 H 1.080471 2.854916 3.538801 4.812838 5.837998 34 H 4.375018 2.655487 1.924547 2.487929 3.075658 35 H 4.872698 2.750032 2.166513 1.092108 2.154456 36 H 8.144702 5.732849 5.869236 4.953837 5.683933 37 H 8.578998 6.487826 6.781033 6.303431 7.067071 38 H 10.039492 8.262490 8.510286 8.263398 8.883017 39 H 8.602066 7.243284 6.914502 7.064565 7.216541 40 H 6.851739 5.129314 4.619288 4.608482 4.789691 41 H 3.913082 3.808007 2.725415 3.871077 3.832992 42 H 5.363090 6.109026 5.433891 6.185431 6.093906 43 H 4.887096 5.066528 4.698400 5.102229 5.371826 44 H 2.733682 1.090367 2.190354 2.807850 4.226771 45 H 3.309072 1.090318 2.180522 2.761878 4.198659 46 H 6.023536 4.220631 2.781917 2.169551 1.092038 47 H 6.795200 4.715318 3.510886 2.171495 1.092349 48 H 5.800310 4.242336 2.824827 2.173997 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431304 0.000000 18 C 2.226582 1.365992 0.000000 19 C 7.734974 6.613643 5.702209 0.000000 20 C 3.596603 2.537501 1.474673 4.227618 0.000000 21 C 4.716929 3.034723 2.503516 3.719613 1.400234 22 C 5.972938 4.411582 3.775445 2.453565 2.420873 23 C 6.316489 5.202673 4.266752 1.435465 2.792154 24 C 5.538565 4.939338 3.764811 2.453807 2.421020 25 C 4.155951 3.756649 2.486876 3.720121 1.399880 26 C 3.866656 6.243148 5.748603 10.259089 6.749658 27 C 4.882187 7.240899 6.555001 10.498632 7.364155 28 C 6.137851 8.534757 7.909029 11.834477 8.745665 29 C 6.585741 8.991426 8.551389 12.880009 9.539348 30 C 5.874225 8.214180 7.955411 12.694346 9.080012 31 C 4.527840 6.848367 6.598301 11.451604 7.747426 32 H 6.812275 8.021499 7.119256 8.896747 7.199232 33 H 5.697694 7.609068 7.193437 11.235273 8.049801 34 H 2.452905 4.195211 3.175458 7.072235 3.772344 35 H 2.120040 4.267319 4.329136 9.790139 5.699108 36 H 3.489704 1.079778 2.208771 6.611332 2.940042 37 H 4.822842 2.753491 2.729175 4.584774 2.161116 38 H 6.859521 5.077056 4.648584 2.675409 3.403664 39 H 6.180043 5.875694 4.633412 2.675756 3.404002 40 H 3.778769 4.023060 2.686548 4.593613 2.150956 41 H 4.904072 7.143457 6.283514 9.740719 6.905616 42 H 7.650926 10.059233 9.629226 13.898658 10.611242 43 H 6.517842 8.773284 8.654962 13.586108 9.854634 44 H 3.356311 5.095699 4.951286 9.788189 6.059546 45 H 2.579451 3.930845 3.509032 8.030173 4.423385 46 H 2.771800 4.805737 4.202394 8.590646 5.102902 47 H 2.697457 4.501131 4.416854 9.468737 5.611883 48 H 3.440385 5.716524 5.412544 10.249808 6.538549 21 22 23 24 25 21 C 0.000000 22 C 1.385612 0.000000 23 C 2.407634 1.399681 0.000000 24 C 2.789247 2.426708 1.399140 0.000000 25 C 2.414400 2.789158 2.407557 1.386115 0.000000 26 C 8.005940 9.042570 8.998281 7.905005 6.702770 27 C 8.678993 9.581327 9.337910 8.132121 7.056876 28 C 10.062181 10.964619 10.698417 9.472480 8.421649 29 C 10.818398 11.820518 11.681186 10.510716 9.378395 30 C 10.293870 11.396530 11.419786 10.343424 9.121487 31 C 8.937382 10.064476 10.147915 9.122192 7.867855 32 H 7.957508 8.391272 8.115633 7.366754 6.878296 33 H 9.046972 10.005425 10.067833 9.183080 8.135524 34 H 5.091762 5.978483 5.818479 4.709401 3.526927 35 H 6.793370 8.061492 8.385770 7.534771 6.162512 36 H 2.942554 4.261893 5.272316 5.281463 4.281303 37 H 1.084395 2.133416 3.385692 3.873407 3.401980 38 H 2.146849 1.083870 2.157598 3.408502 3.873003 39 H 3.873228 3.408594 2.157019 1.083988 2.147646 40 H 3.395692 3.872711 3.390739 2.142436 1.083569 41 H 8.239150 9.026560 8.651209 7.392670 6.419251 42 H 11.896395 12.887369 12.720029 11.529911 10.419517 43 H 11.021492 12.176322 12.282928 11.252902 9.998231 44 H 6.996865 8.149276 8.469677 7.717777 6.493551 45 H 5.341705 6.429224 6.724824 6.024468 4.851655 46 H 6.461600 7.448787 7.319209 6.159592 4.928099 47 H 6.817153 7.974761 8.117695 7.145267 5.828904 48 H 7.844144 8.946307 8.938165 7.824801 6.542715 26 27 28 29 30 26 C 0.000000 27 C 1.393761 0.000000 28 C 2.405791 1.385298 0.000000 29 C 2.825214 2.428904 1.384954 0.000000 30 C 2.443028 2.785977 2.380734 1.390390 0.000000 31 C 1.394892 2.378978 2.720502 2.394065 1.384313 32 H 5.559888 5.493092 6.270544 7.037794 7.091136 33 H 3.049590 3.543480 3.918270 3.899677 3.445745 34 H 3.196776 3.609128 4.993456 5.876972 5.634947 35 H 2.758484 4.040144 4.998676 5.055770 4.099572 36 H 7.296795 8.316091 9.604918 10.031223 9.209498 37 H 8.304571 9.118341 10.487154 11.128992 10.480132 38 H 10.013892 10.597473 11.981647 12.807411 12.337697 39 H 8.132123 8.174804 9.462109 10.593144 10.567473 40 H 5.898362 6.137658 7.480695 8.486345 8.320462 41 H 2.146049 1.081634 2.145984 3.402900 3.867504 42 H 3.908191 3.404872 2.147695 1.083159 2.162219 43 H 3.410137 3.868869 3.377264 2.162193 1.083384 44 H 2.752658 3.992979 4.928533 4.987765 4.059060 45 H 3.461374 4.469216 5.690132 6.121701 5.431025 46 H 3.332529 3.678460 4.770667 5.476157 5.248358 47 H 4.010097 4.742847 5.666523 5.989745 5.425331 48 H 2.668676 3.205666 3.956429 4.270749 3.875491 31 32 33 34 35 31 C 0.000000 32 H 6.399852 0.000000 33 H 2.983588 4.162689 0.000000 34 H 4.434799 5.025759 4.939899 0.000000 35 H 2.823948 7.125673 4.717847 3.490834 0.000000 36 H 7.846027 8.835547 8.537891 5.235444 5.212392 37 H 9.101477 8.415175 9.218568 5.622206 6.806224 38 H 10.991000 9.137757 10.837173 6.999214 8.928242 39 H 9.422713 7.414741 9.463329 4.996085 8.072308 40 H 7.124851 6.525338 7.563302 2.752366 5.623953 41 H 3.367038 5.155211 4.126573 3.169533 4.522601 42 H 3.386792 7.796223 4.661697 6.930381 6.063053 43 H 2.135610 7.883644 3.961590 6.556529 4.572293 44 H 2.821645 5.160988 2.696234 3.633815 2.562595 45 H 4.113869 4.605413 3.796766 2.540037 3.070287 46 H 4.259066 7.390192 6.180133 2.647742 3.061404 47 H 4.432561 8.586636 6.757940 3.888907 2.512329 48 H 3.076710 7.833424 5.640483 3.742675 2.474051 36 37 38 39 40 36 H 0.000000 37 H 2.336499 0.000000 38 H 4.726777 2.457383 0.000000 39 H 6.291838 4.957354 4.303492 0.000000 40 H 4.747514 4.298101 4.956564 2.472118 0.000000 41 H 8.219192 8.790006 10.065025 7.332865 5.455318 42 H 11.095148 12.212059 13.878771 11.571569 9.507761 43 H 9.719558 11.124061 13.085721 11.529341 9.238726 44 H 5.985777 7.000185 8.945462 8.242532 6.076025 45 H 4.836343 5.447331 7.241224 6.599080 4.561378 46 H 5.816595 6.899041 8.475711 6.380900 4.040802 47 H 5.393112 7.007503 8.908553 7.556321 5.158135 48 H 6.714357 8.125823 9.936796 8.085868 5.700307 41 42 43 44 45 41 H 0.000000 42 H 4.287886 0.000000 43 H 4.950481 2.518471 0.000000 44 H 4.475824 5.984720 4.538859 0.000000 45 H 4.538609 7.176870 6.087592 1.771979 0.000000 46 H 3.518014 6.436013 6.082780 4.762137 4.411409 47 H 4.911709 6.909179 6.005743 4.906728 4.852990 48 H 3.563628 5.171975 4.573703 4.424046 4.756236 46 47 48 46 H 0.000000 47 H 1.775953 0.000000 48 H 1.774648 1.771153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319086 0.0729706 0.0655466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4600990337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4176428638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000070 0.000021 -0.000009 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1835. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3672 3671. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2954 903. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738100 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014188 -0.000002701 0.000009266 2 9 0.000004734 -0.000000968 0.000004191 3 9 0.000000747 -0.000002400 0.000000163 4 8 -0.000020653 -0.000009357 0.000017742 5 7 0.000006217 0.000003484 -0.000005168 6 7 -0.000003468 0.000010761 -0.000000375 7 7 0.000005188 0.000000683 0.000002507 8 7 -0.000001520 0.000009900 -0.000031252 9 7 0.000004618 -0.000004011 0.000004918 10 6 0.000008657 -0.000013890 0.000001764 11 6 -0.000004422 -0.000007327 0.000001159 12 6 0.000016170 -0.000003059 -0.000005185 13 6 -0.000006185 0.000010985 0.000001214 14 6 0.000002108 -0.000012650 0.000004255 15 6 -0.000005213 -0.000007038 0.000004818 16 6 0.000013399 -0.000007404 0.000010433 17 6 -0.000010503 0.000004285 -0.000000038 18 6 -0.000009427 0.000007056 0.000001533 19 6 -0.000018172 0.000002621 -0.000022431 20 6 0.000009857 -0.000008395 -0.000012571 21 6 0.000006810 -0.000004128 0.000011334 22 6 -0.000011585 0.000004205 0.000003555 23 6 0.000015581 -0.000006280 0.000018840 24 6 0.000005769 -0.000002143 -0.000005502 25 6 -0.000013176 -0.000000051 -0.000001215 26 6 0.000000437 -0.000003167 -0.000005259 27 6 -0.000008183 0.000002473 0.000008139 28 6 -0.000003258 0.000008171 -0.000009134 29 6 0.000000828 -0.000004560 0.000001978 30 6 0.000002685 0.000001542 0.000001790 31 6 0.000001015 -0.000004460 0.000003546 32 1 0.000001574 -0.000002246 0.000000288 33 1 -0.000004891 0.000002667 0.000001124 34 1 0.000007491 0.000012275 -0.000014424 35 1 0.000002787 0.000010188 -0.000001057 36 1 -0.000001876 0.000000359 0.000000884 37 1 0.000000392 -0.000000175 0.000002949 38 1 0.000004356 -0.000001678 -0.000005964 39 1 -0.000004891 0.000000650 -0.000001329 40 1 -0.000001420 0.000000083 -0.000000445 41 1 -0.000000929 0.000000297 0.000000520 42 1 -0.000001044 0.000000839 -0.000001243 43 1 -0.000001139 0.000003801 0.000002501 44 1 0.000000311 -0.000000755 0.000003397 45 1 0.000001211 0.000003359 -0.000002342 46 1 -0.000003032 0.000005028 -0.000000355 47 1 -0.000001091 0.000000021 -0.000000759 48 1 -0.000001050 0.000003113 0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031252 RMS 0.000007375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000023961 RMS 0.000004369 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 DE= 1.16D-08 DEPred=-6.06D-10 R=-1.91D+01 Trust test=-1.91D+01 RLast= 9.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00087 0.00152 0.00304 0.00423 Eigenvalues --- 0.00491 0.00575 0.00692 0.00871 0.00987 Eigenvalues --- 0.01205 0.01326 0.01632 0.01720 0.01797 Eigenvalues --- 0.01834 0.01885 0.01965 0.02007 0.02044 Eigenvalues --- 0.02113 0.02157 0.02159 0.02257 0.02332 Eigenvalues --- 0.02389 0.02466 0.02529 0.02618 0.02731 Eigenvalues --- 0.02898 0.03117 0.03208 0.03782 0.04348 Eigenvalues --- 0.04708 0.04817 0.04994 0.05203 0.05464 Eigenvalues --- 0.05541 0.05605 0.06067 0.06465 0.06630 Eigenvalues --- 0.07288 0.07911 0.07955 0.08364 0.10180 Eigenvalues --- 0.10731 0.11359 0.12426 0.12968 0.13429 Eigenvalues --- 0.13720 0.14031 0.14442 0.14669 0.14852 Eigenvalues --- 0.15145 0.15231 0.15587 0.15737 0.16111 Eigenvalues --- 0.16291 0.17310 0.17582 0.17795 0.18258 Eigenvalues --- 0.18955 0.20310 0.20600 0.21021 0.21440 Eigenvalues --- 0.21709 0.22026 0.22294 0.22525 0.23166 Eigenvalues --- 0.23215 0.24414 0.24645 0.25017 0.25597 Eigenvalues --- 0.26410 0.27383 0.27963 0.28560 0.28803 Eigenvalues --- 0.29555 0.30960 0.31400 0.32318 0.32836 Eigenvalues --- 0.33656 0.33830 0.34100 0.34223 0.34604 Eigenvalues --- 0.34629 0.35121 0.35336 0.35438 0.35611 Eigenvalues --- 0.35656 0.35737 0.35874 0.35890 0.36158 Eigenvalues --- 0.36273 0.37057 0.37307 0.37989 0.39014 Eigenvalues --- 0.39497 0.41088 0.41946 0.42606 0.43000 Eigenvalues --- 0.43573 0.44317 0.45608 0.46249 0.46807 Eigenvalues --- 0.47042 0.48382 0.48731 0.48993 0.49643 Eigenvalues --- 0.50255 0.51118 0.51792 0.53015 0.57209 Eigenvalues --- 0.59205 0.62342 1.24365 Eigenvalue 1 is 6.00D-08 Eigenvector: D55 D58 D54 D57 D61 1 -0.20956 -0.20718 -0.20480 -0.20242 -0.19208 D56 D59 D60 D62 D27 1 -0.18988 -0.18750 -0.18732 -0.17240 -0.16697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 260 259 258 257 256 RFO step: Lambda=-8.45323298D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01476 0.20604 0.13669 0.52950 0.11301 Iteration 1 RMS(Cart)= 0.00022908 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 3.27539 0.00000 -0.00002 0.00001 -0.00001 3.27538 R2 3.24661 -0.00001 -0.00004 0.00001 -0.00003 3.24658 R3 2.55985 0.00000 -0.00001 0.00000 -0.00001 2.55985 R4 2.54148 0.00000 0.00001 0.00001 0.00001 2.54149 R5 2.65410 -0.00001 -0.00002 0.00001 -0.00001 2.65409 R6 1.84116 -0.00002 -0.00005 0.00001 -0.00004 1.84112 R7 2.55560 0.00000 -0.00001 0.00000 -0.00001 2.55559 R8 2.54014 -0.00001 -0.00002 0.00000 -0.00002 2.54012 R9 2.73571 0.00000 -0.00002 0.00002 0.00000 2.73571 R10 2.49455 -0.00001 -0.00001 0.00002 0.00001 2.49456 R11 2.56896 0.00000 0.00001 0.00002 0.00002 2.56898 R12 2.49730 0.00001 0.00002 -0.00001 0.00001 2.49731 R13 2.46226 -0.00002 -0.00004 0.00000 -0.00004 2.46223 R14 2.60712 0.00001 0.00004 0.00001 0.00005 2.60716 R15 2.19181 0.00001 0.00001 0.00001 0.00001 2.19182 R16 2.04249 0.00000 0.00000 0.00001 0.00001 2.04249 R17 2.04179 0.00000 0.00001 -0.00001 0.00000 2.04179 R18 2.93581 0.00000 -0.00002 0.00000 -0.00002 2.93579 R19 2.06049 0.00000 0.00000 -0.00001 -0.00001 2.06049 R20 2.06040 0.00000 -0.00001 0.00001 0.00000 2.06040 R21 2.95521 0.00000 0.00001 -0.00003 -0.00002 2.95519 R22 2.88415 -0.00001 -0.00002 0.00000 -0.00002 2.88413 R23 2.90171 0.00000 0.00000 0.00001 0.00001 2.90171 R24 2.84686 -0.00001 -0.00003 0.00002 -0.00001 2.84686 R25 2.06378 0.00000 0.00001 0.00000 0.00000 2.06379 R26 2.06365 0.00000 -0.00001 0.00000 0.00000 2.06365 R27 2.06424 0.00000 0.00000 -0.00001 -0.00001 2.06423 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 -0.00002 -0.00002 2.58133 R30 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R31 2.78673 0.00000 0.00000 0.00001 0.00002 2.78675 R32 2.71264 -0.00002 -0.00006 -0.00002 -0.00008 2.71256 R33 2.64606 0.00001 0.00003 0.00000 0.00004 2.64609 R34 2.64539 -0.00001 -0.00003 0.00001 -0.00002 2.64537 R35 2.61843 -0.00001 -0.00002 0.00001 -0.00001 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00001 2.04921 R37 2.64501 0.00000 0.00002 -0.00001 0.00001 2.64502 R38 2.04822 -0.00001 -0.00002 0.00000 -0.00002 2.04820 R39 2.64399 0.00001 0.00001 0.00002 0.00003 2.64402 R40 2.61938 0.00000 0.00001 -0.00001 0.00000 2.61938 R41 2.04844 0.00000 -0.00001 0.00001 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 -0.00002 -0.00002 2.04763 R43 2.63383 -0.00001 -0.00002 0.00001 -0.00002 2.63381 R44 2.63596 -0.00001 -0.00002 -0.00002 -0.00004 2.63593 R45 2.61783 0.00001 0.00002 0.00000 0.00002 2.61786 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 -0.00001 0.00000 -0.00001 2.61717 R48 2.62746 0.00000 0.00001 -0.00001 -0.00001 2.62745 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 -0.00001 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00001 2.04731 A1 1.56331 0.00001 0.00002 0.00001 0.00003 1.56334 A2 1.86058 0.00000 0.00004 0.00004 0.00007 1.86066 A3 1.91278 0.00000 0.00001 0.00000 0.00001 1.91279 A4 2.11302 -0.00001 -0.00003 0.00001 -0.00002 2.11301 A5 2.25550 0.00000 0.00002 -0.00001 0.00000 2.25551 A6 1.78837 0.00000 0.00001 -0.00001 0.00000 1.78837 A7 1.78571 0.00000 0.00001 -0.00001 -0.00001 1.78571 A8 1.95770 -0.00001 -0.00003 0.00002 -0.00001 1.95768 A9 2.00894 -0.00001 -0.00001 0.00001 -0.00001 2.00894 A10 2.12276 0.00000 0.00000 -0.00001 -0.00001 2.12276 A11 2.15146 0.00000 0.00001 0.00001 0.00002 2.15147 A12 1.92895 0.00000 -0.00001 0.00002 0.00000 1.92895 A13 2.14439 0.00000 -0.00002 0.00000 -0.00001 2.14438 A14 2.20982 0.00001 0.00003 -0.00002 0.00001 2.20983 A15 1.95446 0.00001 0.00003 -0.00003 -0.00001 1.95446 A16 1.90061 0.00000 0.00001 0.00002 0.00003 1.90065 A17 1.86030 0.00000 -0.00001 0.00003 0.00002 1.86032 A18 1.93134 0.00000 0.00000 0.00001 0.00002 1.93136 A19 1.91787 0.00000 0.00001 0.00000 0.00001 1.91788 A20 1.89713 0.00000 -0.00004 -0.00003 -0.00007 1.89705 A21 1.91354 0.00000 -0.00001 -0.00003 -0.00004 1.91350 A22 1.92949 0.00000 -0.00004 0.00002 -0.00002 1.92947 A23 1.86965 0.00000 -0.00001 0.00001 -0.00001 1.86965 A24 1.91495 0.00001 0.00005 0.00002 0.00007 1.91502 A25 1.90810 0.00000 0.00000 -0.00001 0.00000 1.90810 A26 1.92752 0.00000 0.00001 -0.00001 0.00001 1.92753 A27 1.94413 0.00001 0.00000 -0.00001 -0.00001 1.94412 A28 1.92664 0.00000 -0.00001 0.00000 -0.00002 1.92662 A29 1.88495 -0.00001 -0.00005 0.00001 -0.00005 1.88490 A30 1.91484 -0.00001 0.00000 0.00000 0.00000 1.91484 A31 1.90217 0.00000 0.00005 0.00001 0.00006 1.90224 A32 1.88992 0.00000 0.00002 -0.00001 0.00002 1.88993 A33 1.92290 0.00000 -0.00004 -0.00001 -0.00006 1.92284 A34 1.92526 0.00001 0.00005 0.00001 0.00005 1.92531 A35 1.92879 0.00000 -0.00002 -0.00001 -0.00002 1.92877 A36 1.89864 0.00000 0.00002 0.00000 0.00002 1.89867 A37 1.89669 0.00000 -0.00001 0.00000 -0.00001 1.89667 A38 1.89081 0.00000 0.00001 0.00001 0.00002 1.89084 A39 1.98476 0.00001 0.00002 -0.00002 -0.00001 1.98475 A40 2.14642 0.00000 -0.00002 0.00003 0.00001 2.14643 A41 2.15191 -0.00001 0.00000 -0.00001 0.00000 2.15191 A42 1.92597 -0.00001 -0.00003 0.00000 -0.00003 1.92595 A43 2.10972 0.00000 0.00001 0.00001 0.00002 2.10974 A44 2.24728 0.00001 0.00001 0.00000 0.00001 2.24729 A45 1.99292 0.00001 0.00002 0.00000 0.00002 1.99294 A46 2.08179 -0.00001 -0.00003 0.00002 -0.00002 2.08177 A47 2.20843 0.00000 0.00001 -0.00001 0.00000 2.20843 A48 2.11334 0.00001 0.00002 -0.00001 0.00000 2.11335 A49 2.09045 -0.00001 -0.00002 0.00002 0.00000 2.09045 A50 2.07939 0.00000 0.00000 -0.00001 -0.00001 2.07939 A51 2.10630 0.00000 0.00000 0.00001 0.00001 2.10631 A52 2.10028 0.00000 0.00001 0.00000 0.00001 2.10029 A53 2.07646 0.00000 -0.00001 -0.00001 -0.00002 2.07644 A54 2.08794 0.00000 0.00000 -0.00001 -0.00001 2.08792 A55 2.09919 0.00000 0.00003 0.00000 0.00002 2.09921 A56 2.09602 0.00000 -0.00003 0.00001 -0.00001 2.09601 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09284 0.00000 0.00001 -0.00001 0.00000 2.09284 A59 2.09849 0.00000 -0.00001 0.00001 0.00000 2.09849 A60 2.08787 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09571 0.00000 0.00001 0.00000 0.00001 2.09572 A62 2.09959 0.00000 -0.00001 0.00000 -0.00001 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00001 0.00001 2.08528 A65 2.09157 0.00000 0.00000 -0.00001 -0.00001 2.09156 A66 2.09922 0.00001 0.00002 0.00002 0.00005 2.09927 A67 2.13978 -0.00001 -0.00003 -0.00001 -0.00004 2.13974 A68 2.04377 0.00000 0.00000 -0.00001 -0.00001 2.04376 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08885 0.00000 0.00000 0.00000 -0.00001 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06891 0.00000 -0.00002 0.00000 -0.00001 2.06890 A73 2.07602 0.00000 0.00002 0.00000 0.00002 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 -0.00001 0.00000 -0.00001 2.06200 A76 2.10255 0.00000 0.00001 0.00000 0.00001 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00001 0.00001 0.00002 2.11829 A80 2.08328 0.00000 -0.00001 -0.00001 -0.00002 2.08326 A81 2.08379 -0.00001 -0.00002 -0.00001 -0.00003 2.08376 A82 2.05168 0.00001 0.00002 0.00000 0.00001 2.05169 A83 2.14767 0.00000 0.00000 0.00001 0.00002 2.14769 A84 3.14157 -0.00001 -0.00006 -0.00001 -0.00007 3.14150 A85 3.14193 0.00000 -0.00004 0.00002 -0.00003 3.14191 D1 0.00027 0.00000 -0.00002 -0.00003 -0.00005 0.00022 D2 3.12763 0.00000 0.00000 0.00008 0.00008 3.12771 D3 0.00805 0.00000 0.00001 0.00007 0.00008 0.00813 D4 -3.11314 0.00000 0.00003 0.00003 0.00006 -3.11308 D5 1.26477 0.00000 -0.00029 0.00005 -0.00024 1.26453 D6 -0.84863 -0.00001 -0.00031 0.00003 -0.00028 -0.84891 D7 -2.94968 0.00000 -0.00030 0.00003 -0.00027 -2.94995 D8 0.00513 0.00000 -0.00006 0.00002 -0.00004 0.00509 D9 3.08674 0.00000 -0.00005 -0.00002 -0.00007 3.08667 D10 -0.00612 0.00000 0.00004 -0.00005 -0.00001 -0.00613 D11 -3.14027 0.00000 0.00012 -0.00003 0.00009 -3.14018 D12 -3.08137 0.00000 0.00004 -0.00001 0.00002 -3.08134 D13 0.06767 0.00000 0.00012 0.00000 0.00012 0.06779 D14 -1.58270 0.00000 0.00009 0.00010 0.00019 -1.58251 D15 2.55889 0.00000 0.00006 0.00009 0.00015 2.55904 D16 0.51514 0.00000 0.00011 0.00010 0.00021 0.51535 D17 1.48591 0.00000 0.00010 0.00006 0.00016 1.48607 D18 -0.65568 0.00000 0.00007 0.00005 0.00012 -0.65556 D19 -2.69943 0.00000 0.00011 0.00007 0.00018 -2.69925 D20 -0.00268 0.00000 0.00006 0.00002 0.00008 -0.00260 D21 3.13201 0.00000 -0.00001 0.00004 0.00003 3.13204 D22 -0.00081 0.00000 -0.00004 -0.00005 -0.00009 -0.00090 D23 -3.13538 0.00000 0.00003 -0.00007 -0.00003 -3.13541 D24 0.00412 0.00000 0.00000 0.00006 0.00005 0.00417 D25 3.13792 0.00000 -0.00009 0.00004 -0.00005 3.13787 D26 -0.00854 0.00000 0.00001 -0.00001 0.00000 -0.00853 D27 -3.13585 0.00000 0.00000 -0.00012 -0.00012 -3.13597 D28 0.01515 0.00000 0.00000 0.00006 0.00006 0.01521 D29 -3.13629 0.00000 -0.00002 0.00007 0.00005 -3.13624 D30 0.95274 0.00000 -0.00001 0.00013 0.00011 0.95285 D31 3.07490 0.00000 -0.00004 0.00014 0.00010 3.07500 D32 -1.09203 0.00000 0.00001 0.00014 0.00015 -1.09188 D33 3.07679 0.00000 0.00002 0.00014 0.00016 3.07695 D34 -1.08424 0.00000 0.00000 0.00015 0.00015 -1.08409 D35 1.03202 0.00000 0.00005 0.00015 0.00020 1.03222 D36 -1.11120 0.00000 -0.00002 0.00010 0.00009 -1.11111 D37 1.01096 0.00000 -0.00005 0.00012 0.00007 1.01103 D38 3.12722 0.00000 0.00000 0.00012 0.00012 3.12734 D39 -1.04237 0.00000 0.00004 -0.00004 0.00000 -1.04237 D40 1.08943 0.00000 0.00003 -0.00005 -0.00002 1.08941 D41 -3.13062 0.00000 0.00002 -0.00006 -0.00004 -3.13066 D42 3.12824 0.00000 0.00006 -0.00003 0.00003 3.12827 D43 -1.02314 0.00000 0.00004 -0.00004 0.00000 -1.02313 D44 1.03999 0.00000 0.00003 -0.00005 -0.00002 1.03998 D45 1.02371 0.00000 0.00001 -0.00003 -0.00002 1.02369 D46 -3.12767 0.00000 -0.00001 -0.00004 -0.00004 -3.12771 D47 -1.06454 0.00000 -0.00002 -0.00004 -0.00006 -1.06460 D48 -0.02862 0.00000 -0.00016 -0.00004 -0.00020 -0.02881 D49 -3.13841 0.00000 -0.00008 -0.00003 -0.00011 -3.13853 D50 2.04364 -0.00001 -0.00018 -0.00007 -0.00025 2.04339 D51 -1.06615 0.00000 -0.00010 -0.00007 -0.00017 -1.06632 D52 -2.13092 0.00000 -0.00011 -0.00006 -0.00017 -2.13108 D53 1.04247 0.00000 -0.00003 -0.00005 -0.00009 1.04239 D54 1.00722 0.00000 -0.00018 -0.00014 -0.00032 1.00690 D55 3.10367 0.00000 -0.00015 -0.00014 -0.00030 3.10337 D56 -1.08904 0.00000 -0.00012 -0.00013 -0.00025 -1.08929 D57 -1.13139 0.00000 -0.00015 -0.00014 -0.00029 -1.13168 D58 0.96506 0.00000 -0.00013 -0.00014 -0.00027 0.96479 D59 3.05553 0.00000 -0.00010 -0.00012 -0.00022 3.05531 D60 3.08523 0.00000 -0.00021 -0.00013 -0.00034 3.08489 D61 -1.10151 0.00000 -0.00019 -0.00013 -0.00032 -1.10184 D62 0.98896 0.00000 -0.00016 -0.00012 -0.00028 0.98869 D63 2.36971 0.00000 -0.00008 -0.00008 -0.00016 2.36955 D64 -0.78747 0.00000 -0.00007 0.00005 -0.00002 -0.78749 D65 -1.76451 0.00000 -0.00010 -0.00009 -0.00019 -1.76470 D66 1.36149 0.00000 -0.00008 0.00004 -0.00005 1.36144 D67 0.30963 0.00000 -0.00003 -0.00008 -0.00010 0.30953 D68 -2.84755 0.00000 -0.00001 0.00005 0.00004 -2.84752 D69 -0.01464 0.00000 -0.00001 -0.00008 -0.00010 -0.01474 D70 3.13764 0.00000 0.00001 -0.00009 -0.00008 3.13756 D71 3.10449 0.00000 -0.00003 -0.00004 -0.00007 3.10442 D72 -0.02641 0.00000 -0.00001 -0.00005 -0.00006 -0.02647 D73 2.83201 0.00000 -0.00003 -0.00011 -0.00014 2.83186 D74 -0.30745 0.00000 0.00004 -0.00015 -0.00011 -0.30756 D75 -0.32076 0.00000 -0.00005 -0.00011 -0.00016 -0.32092 D76 2.82297 0.00000 0.00002 -0.00015 -0.00013 2.82284 D77 3.13250 0.00000 0.00009 0.00002 0.00011 3.13261 D78 -0.02762 0.00000 0.00007 -0.00002 0.00005 -0.02757 D79 -0.01122 0.00000 0.00002 0.00006 0.00008 -0.01114 D80 3.11184 0.00000 0.00000 0.00002 0.00002 3.11187 D81 -3.13612 0.00000 -0.00011 0.00000 -0.00011 -3.13623 D82 -0.00110 0.00000 -0.00004 -0.00007 -0.00011 -0.00122 D83 0.00758 0.00000 -0.00004 -0.00004 -0.00008 0.00750 D84 -3.14060 0.00000 0.00003 -0.00011 -0.00008 -3.14068 D85 0.00727 0.00000 0.00001 -0.00003 -0.00002 0.00725 D86 3.13922 0.00000 -0.00001 -0.00002 -0.00003 3.13918 D87 -3.11605 0.00000 0.00003 0.00001 0.00004 -3.11601 D88 0.01590 0.00000 0.00000 0.00002 0.00002 0.01592 D89 3.13795 0.00000 0.00003 -0.00001 0.00001 3.13796 D90 0.00042 0.00000 -0.00002 -0.00002 -0.00004 0.00038 D91 0.00598 0.00000 0.00005 -0.00002 0.00003 0.00601 D92 -3.13155 0.00000 0.00000 -0.00003 -0.00002 -3.13158 D93 -3.14153 0.00000 -0.00005 0.00004 -0.00002 -3.14155 D94 0.00323 0.00000 -0.00006 0.00005 0.00000 0.00323 D95 -0.00401 0.00000 0.00000 0.00004 0.00004 -0.00397 D96 3.14076 0.00000 -0.00001 0.00006 0.00005 3.14081 D97 -0.00005 0.00000 0.00003 -0.00001 0.00002 -0.00003 D98 -3.13504 0.00000 -0.00004 0.00006 0.00003 -3.13501 D99 3.13836 0.00000 0.00004 -0.00003 0.00001 3.13837 D100 0.00337 0.00000 -0.00003 0.00004 0.00002 0.00339 D101 -3.10969 0.00000 0.00002 -0.00005 -0.00003 -3.10972 D102 0.02719 0.00000 0.00001 -0.00001 -0.00001 0.02718 D103 0.00181 0.00000 -0.00005 -0.00006 -0.00011 0.00171 D104 3.13869 0.00000 -0.00007 -0.00001 -0.00008 3.13861 D105 -0.02213 0.00000 0.00001 0.00007 0.00007 -0.02206 D106 3.10877 0.00000 -0.00003 0.00001 -0.00002 3.10875 D107 -3.13288 0.00000 0.00008 0.00007 0.00015 -3.13273 D108 -0.00197 0.00000 0.00004 0.00001 0.00005 -0.00192 D109 3.13915 0.00000 0.00002 0.00006 0.00008 3.13923 D110 -0.00045 0.00000 0.00000 0.00004 0.00004 -0.00040 D111 0.00230 0.00000 0.00003 0.00002 0.00006 0.00236 D112 -3.13729 0.00000 0.00002 0.00000 0.00002 -3.13727 D113 -3.14046 0.00000 0.00004 -0.00001 0.00004 -3.14043 D114 0.00063 0.00000 0.00000 -0.00003 -0.00003 0.00060 D115 -0.00088 0.00000 0.00005 0.00002 0.00007 -0.00080 D116 3.14021 0.00000 0.00001 0.00000 0.00001 3.14022 D117 0.00075 0.00000 -0.00006 -0.00006 -0.00012 0.00063 D118 3.14123 0.00000 -0.00007 -0.00002 -0.00009 3.14114 D119 -3.14033 0.00000 -0.00002 -0.00004 -0.00006 -3.14039 D120 0.00015 0.00000 -0.00003 0.00000 -0.00003 0.00012 D121 3.13178 0.00000 -0.00002 -0.00001 -0.00003 3.13175 D122 0.00069 0.00000 0.00002 0.00004 0.00006 0.00075 D123 -0.00872 0.00000 -0.00001 -0.00005 -0.00006 -0.00878 D124 -3.13981 0.00000 0.00003 0.00000 0.00003 -3.13978 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001003 0.000006 NO RMS Displacement 0.000229 0.000004 NO Predicted change in Energy=-1.206618D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992921 7.927814 6.677311 2 9 0 -2.006847 10.812459 2.835758 3 9 0 2.412200 9.469453 0.000053 4 8 0 1.072964 8.393398 4.471383 5 7 0 1.117283 11.169737 5.084427 6 7 0 2.152011 10.906530 5.914450 7 7 0 2.699458 12.551083 4.462175 8 7 0 -0.511493 7.358054 6.486152 9 7 0 3.789717 4.281735 11.978520 10 6 0 3.071619 11.759417 5.502777 11 6 0 1.463848 12.145473 4.227321 12 6 0 -0.104834 10.396126 5.145463 13 6 0 -0.064469 9.169041 4.193542 14 6 0 -1.365229 8.319542 4.372163 15 6 0 -1.373847 7.104418 3.433429 16 6 0 -1.499471 7.859284 5.800328 17 6 0 -2.209289 7.235649 8.040546 18 6 0 -0.891009 7.007015 7.765284 19 6 0 2.997765 4.744095 11.268366 20 6 0 0.109627 6.428853 8.681332 21 6 0 -0.108367 6.398505 10.064179 22 6 0 0.832845 5.843658 10.916332 23 6 0 2.017423 5.316008 10.389565 24 6 0 2.251092 5.348518 9.010445 25 6 0 1.300429 5.902219 8.167253 26 6 0 0.062571 9.652440 2.751489 27 6 0 1.188122 9.325529 1.997297 28 6 0 1.313418 9.799736 0.701723 29 6 0 0.353118 10.600321 0.105933 30 6 0 -0.775408 10.932668 0.846980 31 6 0 -0.899112 10.457816 2.141404 32 1 0 4.042822 11.816697 5.973629 33 1 0 0.794197 12.524930 3.469036 34 1 0 0.904539 7.946338 5.320491 35 1 0 -2.219785 8.957209 4.135901 36 1 0 -2.757781 7.022062 8.945784 37 1 0 -1.011451 6.825805 10.485809 38 1 0 0.658322 5.825665 11.985898 39 1 0 3.169705 4.939800 8.605325 40 1 0 1.475151 5.923650 7.098087 41 1 0 1.961417 8.705493 2.430317 42 1 0 0.485627 10.953841 -0.909301 43 1 0 -1.558725 11.555954 0.432665 44 1 0 -0.946219 11.045122 4.900991 45 1 0 -0.210122 10.061392 6.177770 46 1 0 -0.494639 6.482508 3.614433 47 1 0 -2.270420 6.503027 3.599859 48 1 0 -1.365214 7.426919 2.389884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904186 0.000000 3 F 8.727987 5.419674 0.000000 4 O 4.649119 4.244097 4.790014 0.000000 5 N 5.471848 3.865792 5.515310 2.843563 0.000000 6 N 5.993749 5.175258 6.092043 3.092349 1.352360 7 N 7.660589 5.274216 5.430423 4.464517 2.190569 8 N 2.553166 5.243508 7.421285 2.764369 4.375691 9 N 9.348844 12.642808 13.126067 8.980179 10.105196 10 C 7.269068 5.813822 5.996560 4.048268 2.083786 11 C 6.607109 3.969773 5.092176 3.780268 1.344172 12 C 4.096361 3.020881 5.802536 2.419197 1.447677 13 C 4.035540 2.883961 4.879496 1.404483 2.488574 14 C 2.848954 2.997807 5.891232 2.441328 3.846271 15 C 3.717816 3.808866 5.631661 2.953929 5.045626 16 C 1.733259 4.215133 7.178928 2.944282 4.280073 17 C 1.718016 6.318573 9.539265 4.985228 5.939846 18 C 2.539604 6.326667 8.790541 4.077871 5.343079 19 C 8.191591 11.531698 12.233020 7.951180 9.114066 20 C 3.986074 7.606983 9.482178 4.744590 6.035651 21 C 4.704287 8.679705 10.819918 6.054297 7.004628 22 C 6.078609 9.901945 11.610595 6.935143 7.903110 23 C 6.760614 10.171810 11.195934 6.737004 7.951157 24 C 6.292531 9.279626 9.909351 5.591276 7.112365 25 C 4.975521 7.967017 8.981333 4.462865 6.106071 26 C 5.265210 2.373865 3.622795 2.358838 2.976107 27 C 6.429406 3.622404 2.346927 2.646361 3.596734 28 C 7.599756 4.074784 1.344898 4.030625 4.596027 29 C 7.843550 3.614745 2.351572 4.944273 5.068885 30 C 6.923819 2.342249 3.608203 4.795901 4.646982 31 C 5.599946 1.354613 4.065346 3.685066 3.637866 32 H 8.069712 6.888630 6.622091 4.774492 3.125382 33 H 6.765262 3.343568 4.897726 4.260513 2.133172 34 H 4.126923 4.781706 5.735851 0.974276 3.239026 35 H 2.848888 2.275448 6.230803 3.357473 4.114731 36 H 2.453905 7.229345 10.618123 6.047763 6.865087 37 H 4.432302 8.683749 11.342899 6.555567 7.250944 38 H 6.777293 10.756222 12.649655 7.951926 8.740713 39 H 7.115014 9.724850 9.754090 5.780409 7.444546 40 H 4.915017 7.361536 7.989548 3.627807 5.630660 41 H 6.571698 4.511187 2.587087 2.247822 3.718785 42 H 8.877715 4.500876 2.596539 5.987703 6.030786 43 H 7.363147 2.555085 4.506538 5.765309 5.380435 44 H 4.130606 2.333292 6.146617 3.360551 2.075384 45 H 3.541986 3.867992 6.737295 2.709293 2.045930 46 H 4.208509 4.652052 5.516820 2.615959 5.170039 47 H 3.467382 4.384578 6.609480 3.938435 5.954718 48 H 4.613281 3.474533 4.914478 3.348347 5.237561 6 7 8 9 10 6 N 0.000000 7 N 2.261274 0.000000 8 N 4.473564 6.432281 0.000000 9 N 9.129235 11.227922 7.624319 0.000000 10 C 1.320064 1.359446 5.760009 9.917996 0.000000 11 C 2.203396 1.321517 5.650104 11.284020 2.088241 12 C 2.438278 3.602052 3.345550 9.962127 3.475066 13 C 3.300481 4.376033 2.955599 9.967266 4.273077 14 C 4.630565 5.868196 2.474323 10.036633 5.726835 15 C 5.748321 6.878684 3.182311 10.375380 6.761166 16 C 4.757316 6.436975 1.302953 8.885067 6.016181 17 C 6.084126 8.071827 2.305133 7.760239 7.402212 18 C 5.281266 7.385031 1.379652 6.862048 6.588375 19 C 8.207029 10.361578 6.482071 1.159863 9.080871 20 C 5.645933 7.873387 2.463335 5.387451 6.876883 21 C 6.530839 8.781831 3.726329 4.831198 7.723864 22 C 7.238211 9.493680 4.871051 3.508695 8.325557 23 C 7.162312 9.377924 5.079567 2.595288 8.155339 24 C 6.362900 8.530225 4.247607 3.509253 7.353681 25 C 5.553687 7.739010 2.868556 4.832006 6.674077 26 C 3.992847 4.275717 4.420572 11.308146 4.589477 27 C 4.332752 4.331739 5.187433 11.481853 4.664735 28 C 5.394511 4.861277 6.538480 12.796348 5.475558 29 C 6.088404 5.318612 7.208817 13.881392 6.153022 30 C 5.852326 5.269117 6.681899 13.747234 6.095865 31 C 4.873046 4.766283 5.351225 12.525891 5.362807 32 H 2.099303 2.151382 6.394056 9.638383 1.080841 33 H 3.231552 2.148727 6.124086 12.220259 3.147819 34 H 3.266759 5.016186 1.926133 8.129140 4.389651 35 H 5.106436 6.100929 3.316510 10.930729 6.141634 36 H 6.955871 8.969632 3.347909 7.718588 8.263095 37 H 6.896168 9.101309 4.065773 5.634864 8.114345 38 H 8.056599 10.295820 5.827855 3.491333 9.113961 39 H 6.624075 8.678620 4.887746 3.492264 7.492836 40 H 5.166065 7.236701 2.525615 5.645504 6.256988 41 H 4.125540 4.411543 4.937679 10.680847 4.472025 42 H 7.024433 6.025361 8.283517 14.883881 6.960678 43 H 6.651412 5.946373 7.440684 14.656973 6.869317 44 H 3.262719 3.968808 4.036854 10.874921 4.124970 45 H 2.522551 4.196127 2.737510 9.113278 3.756158 46 H 5.645069 6.910031 3.002272 9.651790 6.643027 47 H 6.656281 7.875422 3.486486 10.576453 7.732277 48 H 6.074630 6.860977 4.184852 11.331700 6.938740 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346049 1.553551 0.000000 14 C 4.760504 2.549272 1.563819 0.000000 15 C 5.839093 3.921326 2.560256 1.535520 0.000000 16 C 5.443072 2.968069 2.521202 1.506491 2.487532 17 C 7.220734 4.774815 4.810167 3.917180 4.684092 18 C 6.668305 4.355182 4.256157 3.668907 4.359769 19 C 10.330034 8.891655 8.888789 8.909386 9.277304 20 C 7.372372 5.318611 5.261103 4.931414 5.495232 21 C 8.340768 6.338356 6.491701 6.137519 6.787238 22 C 9.211618 7.409935 7.553758 7.334008 7.902711 23 C 9.215275 7.603433 7.587546 7.528126 7.942730 24 C 8.348450 6.779884 6.569686 6.589266 6.879424 25 C 7.384307 5.594745 5.322166 5.229903 5.568314 26 C 3.218210 2.512410 1.526214 2.538072 3.003456 27 C 3.605707 3.567754 2.533173 3.629270 3.682321 28 C 4.237328 4.702546 3.806461 4.778938 4.684906 29 C 4.539500 5.064413 4.351033 5.133750 5.126009 30 C 4.232242 4.383435 3.849063 4.427553 4.658684 31 C 3.575307 3.107902 2.562975 3.125023 3.624911 32 H 3.131898 4.461718 5.200829 6.636399 7.615673 33 H 1.080471 2.854903 3.538956 4.812904 5.838119 34 H 4.374995 2.655359 1.924576 2.488062 3.075853 35 H 4.872632 2.750039 2.166467 1.092110 2.154509 36 H 8.144654 5.732790 5.869179 4.953854 5.684023 37 H 8.578732 6.487561 6.780867 6.303418 7.067179 38 H 10.039142 8.262148 8.510077 8.263362 8.883111 39 H 8.602243 7.243255 6.914491 7.064555 7.216505 40 H 6.852190 5.129536 4.619457 4.608549 4.789648 41 H 3.912833 3.807841 2.725446 3.871214 3.833231 42 H 5.363002 6.108998 5.433886 6.185391 6.093849 43 H 4.887014 5.066505 4.698335 5.102103 5.371679 44 H 2.733684 1.090362 2.190352 2.807848 4.226789 45 H 3.309051 1.090316 2.180520 2.761979 4.198733 46 H 6.023328 4.220475 2.781704 2.169511 1.092036 47 H 6.795268 4.715387 3.510885 2.171532 1.092344 48 H 5.800390 4.242401 2.824908 2.173984 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431324 0.000000 18 C 2.226576 1.365981 0.000000 19 C 7.734919 6.613628 5.702189 0.000000 20 C 3.596597 2.537498 1.474682 4.227588 0.000000 21 C 4.716935 3.034761 2.503544 3.719569 1.400253 22 C 5.972934 4.411617 3.775470 2.453538 2.420893 23 C 6.316478 5.202693 4.266771 1.435425 2.792163 24 C 5.538548 4.939329 3.764816 2.453784 2.421015 25 C 4.155945 3.756623 2.486876 3.720095 1.399868 26 C 3.866627 6.243104 5.748541 10.258870 6.749575 27 C 4.882221 7.240916 6.554996 10.498432 7.364116 28 C 6.137872 8.534772 7.909025 11.834292 8.745635 29 C 6.585705 8.991387 8.551337 12.879808 9.539282 30 C 5.874148 8.214095 7.955315 12.694115 9.079907 31 C 4.527751 6.848270 6.598191 11.451363 7.747307 32 H 6.812354 8.021661 7.119393 8.896521 7.199343 33 H 5.697727 7.608951 7.193404 11.235064 8.049772 34 H 2.452975 4.195200 3.175427 7.072000 3.772254 35 H 2.120050 4.267334 4.329125 9.790057 5.699095 36 H 3.489725 1.079777 2.208766 6.611341 2.940044 37 H 4.822859 2.753561 2.729212 4.584728 2.161139 38 H 6.859516 5.077111 4.648613 2.675377 3.403683 39 H 6.180016 5.875668 4.633405 2.675753 3.403988 40 H 3.778788 4.023018 2.686549 4.593575 2.150942 41 H 4.904162 7.143523 6.283553 9.740524 6.905608 42 H 7.650884 10.059189 9.629174 13.898466 10.611180 43 H 6.517722 8.773148 8.654825 13.585855 9.854495 44 H 3.356257 5.095511 4.951114 9.787820 6.059350 45 H 2.579567 3.930831 3.508992 8.029841 4.423280 46 H 2.771884 4.806010 4.202592 8.590789 5.103086 47 H 2.697380 4.501130 4.416734 9.468560 5.611728 48 H 3.440362 5.716557 5.412588 10.249906 6.538624 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407625 1.399687 0.000000 24 C 2.789243 2.426725 1.399154 0.000000 25 C 2.414402 2.789176 2.407571 1.386116 0.000000 26 C 8.005795 9.042389 8.998127 7.904929 6.702756 27 C 8.678879 9.581171 9.337782 8.132082 7.056912 28 C 10.062079 10.964476 10.698305 9.472457 8.421694 29 C 10.818267 11.820352 11.681052 10.510665 9.378403 30 C 10.293704 11.396331 11.419619 10.343336 9.121453 31 C 8.937206 10.064268 10.147736 9.122085 7.867801 32 H 7.957498 8.391154 8.115522 7.366810 6.878499 33 H 9.046747 10.005155 10.067700 9.183172 8.135712 34 H 5.091596 5.978281 5.818304 4.709314 3.526926 35 H 6.793345 8.061451 8.385738 7.534757 6.162521 36 H 2.942622 4.261958 5.272352 5.281452 4.281265 37 H 1.084398 2.133399 3.385680 3.873405 3.401986 38 H 2.146849 1.083861 2.157588 3.408505 3.873011 39 H 3.873220 3.408611 2.157035 1.083985 2.147638 40 H 3.395692 3.872719 3.390740 2.142422 1.083560 41 H 8.239057 9.026419 8.651092 7.392651 6.419321 42 H 11.896268 12.887208 12.719903 11.529869 10.419530 43 H 11.021293 12.176092 12.282737 11.252790 9.998167 44 H 6.996539 8.148903 8.469378 7.717623 6.493484 45 H 5.341467 6.428922 6.724570 6.024351 4.851652 46 H 6.461849 7.449032 7.319399 6.159701 4.928202 47 H 6.817099 7.974697 8.117557 7.145027 5.828638 48 H 7.844240 8.946423 8.938293 7.824912 6.542809 26 27 28 29 30 26 C 0.000000 27 C 1.393752 0.000000 28 C 2.405796 1.385310 0.000000 29 C 2.825219 2.428906 1.384947 0.000000 30 C 2.443020 2.785961 2.380719 1.390387 0.000000 31 C 1.394873 2.378948 2.720485 2.394062 1.384312 32 H 5.559549 5.492399 6.269830 7.037282 7.090795 33 H 3.049812 3.543637 3.918455 3.899889 3.445887 34 H 3.196789 3.609183 4.993524 5.877015 5.634952 35 H 2.758457 4.040187 4.998694 5.055718 4.099471 36 H 7.296750 8.316104 9.604930 10.031182 9.209412 37 H 8.304402 9.118201 10.487021 11.128830 10.479936 38 H 10.013663 10.597259 11.981444 12.807188 12.337446 39 H 8.132075 8.174797 9.462119 10.593126 10.567416 40 H 5.898489 6.137852 7.480887 8.486485 8.320554 41 H 2.146038 1.081635 2.145998 3.402904 3.867489 42 H 3.908197 3.404881 2.147695 1.083160 2.162217 43 H 3.410119 3.868855 3.377261 2.162205 1.083388 44 H 2.752739 3.992975 4.928568 4.987856 4.059165 45 H 3.461358 4.469109 5.690055 6.121674 5.431021 46 H 3.332210 3.678258 4.770425 5.475824 5.248004 47 H 4.010160 4.743020 5.666690 5.989849 5.425414 48 H 2.668758 3.205990 3.956667 4.270782 3.875397 31 32 33 34 35 31 C 0.000000 32 H 6.399626 0.000000 33 H 2.983767 4.162709 0.000000 34 H 4.434780 5.025444 4.939997 0.000000 35 H 2.823830 7.125599 4.717778 3.490918 0.000000 36 H 7.845932 8.835747 8.537733 5.235420 5.212410 37 H 9.101276 8.415132 9.218216 5.622022 6.806195 38 H 10.990746 9.137543 10.836769 6.998967 8.928187 39 H 9.422635 7.414840 9.463546 4.996036 8.072293 40 H 7.124921 6.525745 7.563770 2.752583 5.624018 41 H 3.367007 5.154308 4.126674 3.169608 4.522701 42 H 3.386790 7.795696 4.661906 6.930430 6.062990 43 H 2.135600 7.883375 3.961655 6.556511 4.572137 44 H 2.821784 5.161047 2.696178 3.633695 2.562560 45 H 4.113892 4.605464 3.796698 2.539852 3.070374 46 H 4.258696 7.389718 6.180057 2.647854 3.061405 47 H 4.432599 8.586437 6.758129 3.888969 2.512551 48 H 3.076578 7.833277 5.640687 3.742997 2.473995 36 37 38 39 40 36 H 0.000000 37 H 2.336635 0.000000 38 H 4.726883 2.457375 0.000000 39 H 6.291806 4.957349 4.303496 0.000000 40 H 4.747443 4.298109 4.956563 2.472092 0.000000 41 H 8.219252 8.789888 10.064821 7.332880 5.455565 42 H 11.095102 12.211898 13.878551 11.571562 9.507904 43 H 9.719420 11.123827 13.085439 11.529263 9.238783 44 H 5.985576 6.999792 8.945010 8.242443 6.076161 45 H 4.836321 5.447050 7.240852 6.599011 4.561583 46 H 5.816893 6.899330 8.475978 6.380937 4.040822 47 H 5.393128 7.007531 8.908535 7.556013 5.157769 48 H 6.714386 8.125915 9.936911 8.085972 5.700409 41 42 43 44 45 41 H 0.000000 42 H 4.287898 0.000000 43 H 4.950469 2.518489 0.000000 44 H 4.475761 5.984814 4.538948 0.000000 45 H 4.538441 7.176845 6.087584 1.771928 0.000000 46 H 3.517955 6.435675 6.082416 4.761995 4.411356 47 H 4.911938 6.909274 6.005806 4.906840 4.853083 48 H 3.564107 5.171984 4.573520 4.424094 4.756340 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774636 1.771162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319116 0.0729733 0.0655474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4834945839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4410378212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000279 -0.000013 0.000009 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3004 2533. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3043 2473. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738101 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003715 -0.000002540 -0.000000404 2 9 -0.000002641 0.000001933 0.000000394 3 9 -0.000004091 0.000001626 0.000002455 4 8 0.000000312 -0.000002573 -0.000007778 5 7 -0.000004081 -0.000003074 0.000002330 6 7 0.000007163 0.000007472 -0.000005177 7 7 0.000007471 -0.000013510 0.000002784 8 7 0.000009261 -0.000000315 0.000004125 9 7 -0.000003951 0.000000158 -0.000005879 10 6 -0.000000640 -0.000004254 0.000003718 11 6 -0.000001490 0.000005638 0.000002073 12 6 0.000006496 -0.000000462 0.000000601 13 6 0.000009068 0.000001628 0.000006412 14 6 -0.000007405 -0.000010218 0.000007595 15 6 0.000001824 0.000002831 0.000002171 16 6 0.000003575 0.000007198 0.000006832 17 6 -0.000008065 0.000009943 -0.000000365 18 6 0.000008615 -0.000005705 -0.000006491 19 6 0.000008199 -0.000009888 0.000006979 20 6 -0.000001209 -0.000006456 0.000000671 21 6 0.000002052 0.000004920 -0.000000586 22 6 -0.000001801 0.000000096 -0.000006151 23 6 0.000000444 -0.000000841 -0.000009727 24 6 -0.000000346 -0.000002044 0.000006044 25 6 -0.000007236 -0.000002306 0.000002542 26 6 0.000005038 -0.000000759 -0.000002234 27 6 -0.000001906 -0.000003518 -0.000000746 28 6 0.000003009 -0.000004713 0.000000225 29 6 0.000002763 0.000002216 -0.000000785 30 6 -0.000007986 0.000000054 0.000002520 31 6 -0.000003260 0.000009205 0.000000487 32 1 -0.000000676 -0.000000259 -0.000001246 33 1 -0.000002709 0.000001415 -0.000001056 34 1 -0.000004873 0.000002638 -0.000002311 35 1 -0.000000533 0.000000610 -0.000000071 36 1 -0.000001145 0.000002097 0.000001821 37 1 0.000000317 -0.000000376 -0.000000236 38 1 0.000001339 -0.000001251 -0.000000115 39 1 -0.000002638 -0.000000269 -0.000000491 40 1 -0.000000149 0.000003107 -0.000007413 41 1 -0.000001373 -0.000000965 -0.000000934 42 1 -0.000000455 0.000001003 -0.000000599 43 1 0.000001488 0.000001644 0.000001178 44 1 0.000001280 0.000005389 -0.000002846 45 1 0.000004935 -0.000000080 -0.000000836 46 1 -0.000003689 0.000001022 0.000000177 47 1 -0.000004170 0.000001176 0.000000498 48 1 -0.000002416 0.000001359 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013510 RMS 0.000004266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013987 RMS 0.000002936 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 DE= -5.32D-09 DEPred=-1.21D-08 R= 4.41D-01 Trust test= 4.41D-01 RLast= 1.41D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00105 0.00212 0.00275 0.00335 Eigenvalues --- 0.00526 0.00592 0.00778 0.00887 0.01125 Eigenvalues --- 0.01230 0.01447 0.01658 0.01783 0.01784 Eigenvalues --- 0.01823 0.01962 0.01988 0.02033 0.02097 Eigenvalues --- 0.02131 0.02157 0.02255 0.02295 0.02339 Eigenvalues --- 0.02456 0.02507 0.02551 0.02586 0.02752 Eigenvalues --- 0.02987 0.03055 0.03380 0.03813 0.04397 Eigenvalues --- 0.04784 0.04831 0.04985 0.05056 0.05428 Eigenvalues --- 0.05546 0.05705 0.06118 0.06362 0.06927 Eigenvalues --- 0.07150 0.07911 0.08146 0.08346 0.10423 Eigenvalues --- 0.10726 0.11548 0.12392 0.12996 0.13468 Eigenvalues --- 0.13728 0.14040 0.14328 0.14724 0.14996 Eigenvalues --- 0.15188 0.15489 0.15634 0.15892 0.16137 Eigenvalues --- 0.17103 0.17529 0.17825 0.17886 0.18462 Eigenvalues --- 0.19898 0.20362 0.20634 0.21430 0.21611 Eigenvalues --- 0.21758 0.22236 0.22419 0.22929 0.23169 Eigenvalues --- 0.23365 0.24439 0.24644 0.24923 0.25805 Eigenvalues --- 0.27220 0.27434 0.28126 0.28673 0.28930 Eigenvalues --- 0.29813 0.31022 0.31548 0.32244 0.32778 Eigenvalues --- 0.33519 0.34082 0.34148 0.34379 0.34611 Eigenvalues --- 0.34761 0.35151 0.35369 0.35492 0.35641 Eigenvalues --- 0.35698 0.35747 0.35863 0.35925 0.36184 Eigenvalues --- 0.36243 0.37131 0.37332 0.38256 0.39047 Eigenvalues --- 0.39458 0.41210 0.41801 0.42714 0.43064 Eigenvalues --- 0.43672 0.44201 0.45632 0.46655 0.46838 Eigenvalues --- 0.47191 0.48382 0.48765 0.49133 0.50084 Eigenvalues --- 0.50260 0.51273 0.51895 0.53091 0.57564 Eigenvalues --- 0.59145 0.62288 1.24620 Eigenvalue 1 is 3.44D-06 Eigenvector: D59 D76 D58 D57 D74 1 0.22254 -0.22025 0.19659 0.17729 -0.17671 D62 D56 D95 D67 D63 1 0.16869 0.16856 0.16298 0.15810 0.15302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 261 260 259 258 257 RFO step: Lambda=-4.19661628D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.15881 0.08193 0.25134 -0.59822 1.10614 Iteration 1 RMS(Cart)= 0.00087579 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 -0.00004 -0.00004 3.27534 R2 3.24658 0.00000 -0.00001 0.00000 -0.00001 3.24657 R3 2.55985 0.00000 0.00000 0.00002 0.00002 2.55987 R4 2.54149 0.00000 -0.00001 -0.00016 -0.00017 2.54132 R5 2.65409 -0.00001 0.00000 -0.00015 -0.00016 2.65393 R6 1.84112 0.00000 0.00000 0.00018 0.00018 1.84130 R7 2.55559 0.00000 0.00000 -0.00004 -0.00004 2.55555 R8 2.54012 0.00000 0.00000 0.00002 0.00002 2.54014 R9 2.73571 -0.00001 -0.00002 -0.00011 -0.00013 2.73559 R10 2.49456 -0.00001 -0.00001 -0.00008 -0.00010 2.49446 R11 2.56898 0.00000 -0.00002 -0.00005 -0.00006 2.56892 R12 2.49731 0.00000 0.00001 -0.00003 -0.00002 2.49728 R13 2.46223 0.00000 0.00000 -0.00003 -0.00002 2.46220 R14 2.60716 -0.00001 0.00000 -0.00002 -0.00003 2.60714 R15 2.19182 -0.00001 -0.00001 -0.00001 -0.00002 2.19181 R16 2.04249 0.00000 -0.00001 0.00001 0.00001 2.04250 R17 2.04179 0.00000 0.00001 0.00002 0.00003 2.04183 R18 2.93579 0.00000 0.00001 0.00003 0.00004 2.93583 R19 2.06049 0.00000 0.00001 0.00005 0.00006 2.06055 R20 2.06040 0.00000 -0.00001 0.00000 0.00000 2.06040 R21 2.95519 0.00001 0.00002 0.00010 0.00013 2.95531 R22 2.88413 0.00000 0.00000 0.00001 0.00002 2.88414 R23 2.90171 0.00000 0.00000 0.00019 0.00019 2.90190 R24 2.84686 0.00000 -0.00002 0.00001 -0.00001 2.84685 R25 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 R26 2.06365 0.00000 0.00000 0.00002 0.00002 2.06367 R27 2.06423 0.00000 0.00000 0.00002 0.00002 2.06425 R28 2.06410 0.00000 0.00000 -0.00006 -0.00006 2.06404 R29 2.58133 0.00001 0.00002 0.00002 0.00004 2.58137 R30 2.04048 0.00000 0.00000 -0.00004 -0.00004 2.04045 R31 2.78675 -0.00001 -0.00001 0.00010 0.00009 2.78684 R32 2.71256 0.00001 0.00002 0.00025 0.00026 2.71282 R33 2.64609 0.00000 0.00000 0.00007 0.00007 2.64616 R34 2.64537 0.00000 -0.00001 0.00001 0.00000 2.64537 R35 2.61841 0.00000 0.00000 0.00012 0.00012 2.61853 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.64502 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 -0.00001 -0.00001 0.00002 0.00001 2.64402 R40 2.61938 0.00000 0.00001 0.00005 0.00006 2.61944 R41 2.04843 0.00000 -0.00001 -0.00001 -0.00002 2.04841 R42 2.04763 0.00001 0.00002 -0.00002 -0.00001 2.04762 R43 2.63381 0.00000 0.00000 -0.00020 -0.00021 2.63360 R44 2.63593 0.00001 0.00001 -0.00008 -0.00007 2.63586 R45 2.61786 0.00000 0.00000 0.00003 0.00003 2.61789 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04401 R47 2.61717 0.00000 0.00000 0.00012 0.00012 2.61729 R48 2.62745 0.00001 0.00001 0.00017 0.00018 2.62763 R49 2.04688 0.00000 0.00000 0.00007 0.00007 2.04694 R50 2.61597 0.00000 0.00000 -0.00006 -0.00006 2.61591 R51 2.04731 0.00000 0.00000 0.00003 0.00003 2.04733 A1 1.56334 0.00000 -0.00001 0.00010 0.00009 1.56343 A2 1.86066 -0.00001 -0.00005 -0.00022 -0.00027 1.86039 A3 1.91279 0.00000 0.00000 -0.00016 -0.00015 1.91264 A4 2.11301 0.00000 0.00000 0.00007 0.00007 2.11308 A5 2.25551 0.00000 0.00000 0.00004 0.00004 2.25555 A6 1.78837 0.00000 0.00001 0.00012 0.00012 1.78849 A7 1.78571 0.00000 0.00001 -0.00005 -0.00004 1.78567 A8 1.95768 -0.00001 -0.00001 0.00003 0.00001 1.95770 A9 2.00894 0.00000 0.00000 -0.00002 -0.00002 2.00892 A10 2.12276 0.00000 0.00001 0.00007 0.00008 2.12284 A11 2.15147 0.00000 0.00000 -0.00006 -0.00006 2.15141 A12 1.92895 -0.00001 -0.00002 0.00010 0.00009 1.92904 A13 2.14438 0.00000 0.00000 -0.00018 -0.00019 2.14419 A14 2.20983 0.00000 0.00002 0.00008 0.00010 2.20993 A15 1.95446 0.00001 0.00003 0.00022 0.00025 1.95470 A16 1.90065 -0.00001 -0.00002 0.00008 0.00005 1.90070 A17 1.86032 -0.00001 -0.00002 -0.00011 -0.00014 1.86019 A18 1.93136 0.00000 -0.00001 -0.00011 -0.00011 1.93124 A19 1.91788 0.00000 -0.00001 -0.00022 -0.00023 1.91765 A20 1.89705 0.00000 0.00003 0.00015 0.00018 1.89723 A21 1.91350 0.00001 0.00002 -0.00015 -0.00013 1.91337 A22 1.92947 0.00000 -0.00001 -0.00007 -0.00008 1.92939 A23 1.86965 0.00000 0.00000 0.00022 0.00022 1.86987 A24 1.91502 0.00000 -0.00001 -0.00004 -0.00005 1.91497 A25 1.90810 0.00000 0.00001 -0.00013 -0.00013 1.90797 A26 1.92753 0.00000 0.00000 0.00017 0.00017 1.92770 A27 1.94412 0.00000 0.00000 -0.00036 -0.00035 1.94377 A28 1.92662 0.00000 0.00000 -0.00011 -0.00011 1.92652 A29 1.88490 0.00000 0.00000 0.00003 0.00003 1.88494 A30 1.91484 0.00000 0.00000 0.00017 0.00017 1.91500 A31 1.90224 0.00000 -0.00001 0.00027 0.00026 1.90249 A32 1.88993 0.00000 0.00001 0.00001 0.00002 1.88995 A33 1.92284 0.00000 0.00001 -0.00024 -0.00023 1.92262 A34 1.92531 0.00000 -0.00001 0.00032 0.00031 1.92563 A35 1.92877 0.00000 0.00001 -0.00012 -0.00011 1.92866 A36 1.89867 0.00000 0.00000 0.00004 0.00003 1.89870 A37 1.89667 0.00000 0.00000 0.00001 0.00002 1.89669 A38 1.89084 0.00000 -0.00001 -0.00001 -0.00002 1.89082 A39 1.98475 0.00001 0.00002 -0.00008 -0.00006 1.98470 A40 2.14643 -0.00001 -0.00003 -0.00012 -0.00015 2.14628 A41 2.15191 0.00000 0.00001 0.00020 0.00020 2.15211 A42 1.92595 0.00000 0.00001 -0.00012 -0.00012 1.92583 A43 2.10974 0.00000 -0.00001 0.00006 0.00005 2.10978 A44 2.24729 0.00000 0.00001 0.00007 0.00007 2.24736 A45 1.99294 0.00000 0.00000 0.00006 0.00006 1.99301 A46 2.08177 -0.00001 -0.00001 -0.00025 -0.00025 2.08152 A47 2.20843 0.00000 0.00001 0.00018 0.00019 2.20861 A48 2.11335 0.00000 0.00000 0.00010 0.00011 2.11345 A49 2.09045 -0.00001 -0.00001 -0.00008 -0.00009 2.09036 A50 2.07939 0.00000 0.00001 -0.00002 -0.00002 2.07937 A51 2.10631 0.00000 -0.00001 -0.00004 -0.00005 2.10626 A52 2.10029 0.00000 0.00000 -0.00005 -0.00004 2.10024 A53 2.07644 0.00000 0.00001 0.00009 0.00010 2.07653 A54 2.08792 0.00000 0.00001 0.00008 0.00009 2.08801 A55 2.09921 0.00000 0.00000 0.00013 0.00013 2.09934 A56 2.09601 0.00000 -0.00001 -0.00021 -0.00022 2.09579 A57 2.09185 0.00000 0.00000 0.00014 0.00014 2.09199 A58 2.09284 0.00000 0.00001 -0.00005 -0.00005 2.09280 A59 2.09849 0.00000 -0.00001 -0.00008 -0.00009 2.09840 A60 2.08788 0.00000 0.00000 0.00006 0.00006 2.08794 A61 2.09572 0.00000 0.00000 -0.00013 -0.00013 2.09559 A62 2.09958 0.00000 0.00000 0.00008 0.00007 2.09966 A63 2.10633 0.00000 0.00000 0.00002 0.00001 2.10635 A64 2.08528 0.00000 -0.00001 -0.00010 -0.00011 2.08517 A65 2.09156 0.00000 0.00001 0.00008 0.00009 2.09165 A66 2.09927 -0.00001 -0.00002 -0.00007 -0.00009 2.09918 A67 2.13974 0.00001 0.00001 -0.00002 -0.00001 2.13974 A68 2.04376 0.00000 0.00001 0.00009 0.00009 2.04385 A69 2.09304 0.00000 0.00000 0.00004 0.00004 2.09308 A70 2.08884 0.00000 0.00000 -0.00004 -0.00003 2.08881 A71 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A72 2.06890 0.00000 0.00000 0.00003 0.00003 2.06893 A73 2.07603 0.00000 0.00000 0.00008 0.00009 2.07612 A74 2.13825 0.00000 0.00000 -0.00012 -0.00012 2.13813 A75 2.06200 0.00000 0.00000 0.00005 0.00006 2.06206 A76 2.10256 0.00000 0.00000 -0.00003 -0.00003 2.10253 A77 2.11863 0.00000 0.00000 -0.00003 -0.00003 2.11860 A78 2.08163 0.00000 0.00000 -0.00011 -0.00011 2.08153 A79 2.11829 0.00000 -0.00001 -0.00008 -0.00009 2.11820 A80 2.08326 0.00000 0.00001 0.00018 0.00019 2.08346 A81 2.08376 0.00000 0.00001 -0.00001 -0.00001 2.08375 A82 2.05169 0.00000 0.00000 -0.00002 -0.00002 2.05167 A83 2.14769 0.00000 -0.00001 0.00004 0.00003 2.14772 A84 3.14150 0.00000 0.00002 -0.00013 -0.00012 3.14138 A85 3.14191 0.00000 0.00000 0.00012 0.00012 3.14203 D1 0.00022 0.00000 0.00003 -0.00015 -0.00012 0.00010 D2 3.12771 0.00000 -0.00008 -0.00033 -0.00040 3.12731 D3 0.00813 0.00000 -0.00006 0.00039 0.00033 0.00846 D4 -3.11308 0.00000 -0.00002 0.00031 0.00029 -3.11278 D5 1.26453 0.00000 0.00000 -0.00047 -0.00047 1.26407 D6 -0.84891 0.00000 0.00001 -0.00028 -0.00027 -0.84918 D7 -2.94995 0.00000 0.00002 -0.00058 -0.00056 -2.95051 D8 0.00509 0.00000 0.00001 0.00015 0.00016 0.00525 D9 3.08667 0.00000 0.00002 -0.00054 -0.00051 3.08616 D10 -0.00613 0.00000 0.00002 -0.00015 -0.00013 -0.00625 D11 -3.14018 0.00000 0.00002 -0.00024 -0.00022 -3.14040 D12 -3.08134 0.00000 0.00001 0.00060 0.00061 -3.08073 D13 0.06779 0.00000 0.00001 0.00051 0.00051 0.06830 D14 -1.58251 0.00000 -0.00008 0.00062 0.00054 -1.58197 D15 2.55904 0.00000 -0.00008 0.00056 0.00048 2.55952 D16 0.51535 0.00000 -0.00009 0.00040 0.00031 0.51567 D17 1.48607 0.00000 -0.00007 -0.00021 -0.00028 1.48579 D18 -0.65556 0.00000 -0.00006 -0.00028 -0.00034 -0.65590 D19 -2.69925 0.00000 -0.00007 -0.00043 -0.00051 -2.69976 D20 -0.00260 0.00000 -0.00004 -0.00010 -0.00014 -0.00274 D21 3.13204 0.00000 -0.00005 -0.00026 -0.00031 3.13173 D22 -0.00090 0.00000 0.00005 0.00001 0.00007 -0.00083 D23 -3.13541 0.00000 0.00007 0.00017 0.00024 -3.13517 D24 0.00417 0.00000 -0.00004 0.00008 0.00004 0.00421 D25 3.13787 0.00000 -0.00004 0.00018 0.00014 3.13801 D26 -0.00853 0.00000 0.00001 -0.00014 -0.00013 -0.00866 D27 -3.13597 0.00000 0.00012 0.00004 0.00016 -3.13581 D28 0.01521 0.00000 -0.00006 0.00046 0.00040 0.01561 D29 -3.13624 0.00000 -0.00006 0.00025 0.00019 -3.13605 D30 0.95285 0.00000 -0.00007 0.00040 0.00033 0.95318 D31 3.07500 0.00000 -0.00008 0.00019 0.00011 3.07511 D32 -1.09188 0.00000 -0.00008 0.00029 0.00021 -1.09167 D33 3.07695 0.00000 -0.00008 0.00057 0.00049 3.07744 D34 -1.08409 0.00000 -0.00009 0.00036 0.00027 -1.08382 D35 1.03222 0.00000 -0.00010 0.00047 0.00037 1.03259 D36 -1.11111 0.00000 -0.00006 0.00055 0.00049 -1.11062 D37 1.01103 0.00000 -0.00006 0.00034 0.00028 1.01131 D38 3.12734 0.00000 -0.00007 0.00044 0.00037 3.12771 D39 -1.04237 0.00000 0.00002 -0.00001 0.00001 -1.04236 D40 1.08941 0.00000 0.00002 -0.00011 -0.00009 1.08932 D41 -3.13066 0.00000 0.00004 -0.00015 -0.00011 -3.13077 D42 3.12827 0.00000 0.00001 0.00025 0.00026 3.12853 D43 -1.02313 0.00000 0.00001 0.00015 0.00016 -1.02298 D44 1.03998 0.00000 0.00002 0.00012 0.00014 1.04012 D45 1.02369 0.00000 0.00001 0.00033 0.00034 1.02404 D46 -3.12771 0.00000 0.00001 0.00023 0.00024 -3.12747 D47 -1.06460 0.00000 0.00002 0.00019 0.00022 -1.06438 D48 -0.02881 0.00000 0.00005 0.00023 0.00029 -0.02853 D49 -3.13853 0.00000 0.00003 0.00033 0.00035 -3.13818 D50 2.04339 0.00000 0.00008 0.00011 0.00019 2.04358 D51 -1.06632 0.00000 0.00006 0.00020 0.00026 -1.06607 D52 -2.13108 0.00000 0.00007 0.00008 0.00015 -2.13093 D53 1.04239 0.00000 0.00004 0.00017 0.00022 1.04261 D54 1.00690 0.00000 0.00014 0.00056 0.00070 1.00760 D55 3.10337 0.00000 0.00014 0.00065 0.00079 3.10416 D56 -1.08929 0.00000 0.00012 0.00077 0.00089 -1.08840 D57 -1.13168 0.00000 0.00014 0.00082 0.00096 -1.13072 D58 0.96479 0.00000 0.00013 0.00091 0.00105 0.96584 D59 3.05531 0.00000 0.00012 0.00103 0.00115 3.05646 D60 3.08489 0.00000 0.00013 0.00055 0.00068 3.08557 D61 -1.10184 0.00000 0.00013 0.00065 0.00078 -1.10106 D62 0.98869 0.00000 0.00012 0.00076 0.00088 0.98957 D63 2.36955 0.00000 0.00009 0.00072 0.00080 2.37036 D64 -0.78749 0.00000 -0.00003 0.00052 0.00049 -0.78700 D65 -1.76470 0.00000 0.00009 0.00031 0.00040 -1.76430 D66 1.36144 0.00000 -0.00003 0.00012 0.00009 1.36153 D67 0.30953 0.00000 0.00008 0.00074 0.00082 0.31034 D68 -2.84752 0.00000 -0.00004 0.00054 0.00050 -2.84701 D69 -0.01474 0.00000 0.00008 -0.00056 -0.00048 -0.01522 D70 3.13756 0.00000 0.00008 -0.00034 -0.00025 3.13730 D71 3.10442 0.00000 0.00003 -0.00047 -0.00044 3.10398 D72 -0.02647 0.00000 0.00004 -0.00025 -0.00021 -0.02669 D73 2.83186 0.00000 0.00008 -0.00024 -0.00016 2.83170 D74 -0.30756 0.00000 0.00011 -0.00078 -0.00067 -0.30823 D75 -0.32092 0.00000 0.00008 -0.00047 -0.00039 -0.32132 D76 2.82284 0.00000 0.00010 -0.00101 -0.00090 2.82194 D77 3.13261 0.00000 -0.00004 0.00001 -0.00003 3.13258 D78 -0.02757 0.00000 0.00002 0.00000 0.00001 -0.02755 D79 -0.01114 0.00000 -0.00006 0.00054 0.00048 -0.01066 D80 3.11187 0.00000 -0.00001 0.00053 0.00052 3.11239 D81 -3.13623 0.00000 0.00001 0.00040 0.00040 -3.13582 D82 -0.00122 0.00000 0.00008 0.00006 0.00013 -0.00108 D83 0.00750 0.00000 0.00003 -0.00013 -0.00010 0.00740 D84 -3.14068 0.00000 0.00010 -0.00047 -0.00037 -3.14105 D85 0.00725 0.00000 0.00004 -0.00029 -0.00025 0.00699 D86 3.13918 0.00000 0.00003 -0.00044 -0.00041 3.13877 D87 -3.11601 0.00000 -0.00001 -0.00028 -0.00029 -3.11631 D88 0.01592 0.00000 -0.00002 -0.00043 -0.00045 0.01547 D89 3.13796 0.00000 0.00001 -0.00007 -0.00006 3.13790 D90 0.00038 0.00000 0.00001 -0.00037 -0.00036 0.00002 D91 0.00601 0.00000 0.00002 0.00008 0.00010 0.00611 D92 -3.13158 0.00000 0.00002 -0.00022 -0.00020 -3.13177 D93 -3.14155 0.00000 -0.00004 0.00048 0.00043 -3.14111 D94 0.00323 0.00000 -0.00005 -0.00007 -0.00012 0.00311 D95 -0.00397 0.00000 -0.00004 0.00078 0.00074 -0.00323 D96 3.14081 0.00000 -0.00005 0.00023 0.00018 3.14099 D97 -0.00003 0.00000 0.00002 -0.00052 -0.00051 -0.00053 D98 -3.13501 0.00000 -0.00005 -0.00018 -0.00023 -3.13525 D99 3.13837 0.00000 0.00002 0.00003 0.00005 3.13842 D100 0.00339 0.00000 -0.00004 0.00037 0.00032 0.00371 D101 -3.10972 0.00000 0.00003 0.00046 0.00050 -3.10922 D102 0.02718 0.00000 0.00000 0.00031 0.00031 0.02749 D103 0.00171 0.00000 0.00006 0.00038 0.00044 0.00214 D104 3.13861 0.00000 0.00003 0.00022 0.00025 3.13886 D105 -0.02206 0.00000 -0.00006 -0.00056 -0.00061 -0.02267 D106 3.10875 0.00000 0.00000 -0.00037 -0.00037 3.10838 D107 -3.13273 0.00000 -0.00008 -0.00046 -0.00054 -3.13328 D108 -0.00192 0.00000 -0.00002 -0.00028 -0.00030 -0.00222 D109 3.13923 0.00000 -0.00006 -0.00016 -0.00022 3.13901 D110 -0.00040 0.00000 -0.00004 -0.00025 -0.00028 -0.00068 D111 0.00236 0.00000 -0.00003 0.00000 -0.00003 0.00233 D112 -3.13727 0.00000 -0.00001 -0.00009 -0.00009 -3.13736 D113 -3.14043 0.00000 0.00000 -0.00010 -0.00010 -3.14052 D114 0.00060 0.00000 0.00002 0.00022 0.00024 0.00084 D115 -0.00080 0.00000 -0.00002 -0.00001 -0.00003 -0.00084 D116 3.14022 0.00000 0.00000 0.00031 0.00031 3.14053 D117 0.00063 0.00000 0.00005 0.00012 0.00017 0.00080 D118 3.14114 0.00000 0.00001 0.00019 0.00021 3.14135 D119 -3.14039 0.00000 0.00004 -0.00021 -0.00017 -3.14056 D120 0.00012 0.00000 0.00000 -0.00013 -0.00013 -0.00001 D121 3.13175 0.00000 0.00002 0.00021 0.00023 3.13199 D122 0.00075 0.00000 -0.00003 0.00003 0.00000 0.00075 D123 -0.00878 0.00000 0.00006 0.00014 0.00020 -0.00858 D124 -3.13978 0.00000 0.00001 -0.00004 -0.00004 -3.13982 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003660 0.000006 NO RMS Displacement 0.000876 0.000004 NO Predicted change in Energy=-8.046061D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993448 7.926903 6.676821 2 9 0 -2.006729 10.812698 2.836114 3 9 0 2.412244 9.469778 0.000299 4 8 0 1.072481 8.392623 4.471235 5 7 0 1.117310 11.169124 5.084616 6 7 0 2.152372 10.905428 5.914031 7 7 0 2.699735 12.550143 4.462041 8 7 0 -0.511824 7.358129 6.486289 9 7 0 3.790921 4.283672 11.978393 10 6 0 3.072036 11.758144 5.502297 11 6 0 1.463931 12.144932 4.227594 12 6 0 -0.104698 10.395456 5.145512 13 6 0 -0.064667 9.168519 4.193352 14 6 0 -1.365646 8.319245 4.372026 15 6 0 -1.374010 7.104134 3.433107 16 6 0 -1.499770 7.859053 5.800219 17 6 0 -2.210075 7.234717 8.040186 18 6 0 -0.891538 7.006975 7.765315 19 6 0 2.998730 4.745683 11.268294 20 6 0 0.109404 6.429356 8.681449 21 6 0 -0.108445 6.398978 10.064356 22 6 0 0.833185 5.844560 10.916425 23 6 0 2.017831 5.317131 10.389585 24 6 0 2.250958 5.349051 9.010357 25 6 0 1.300146 5.902702 8.167249 26 6 0 0.062446 9.652333 2.751436 27 6 0 1.187754 9.325159 1.997194 28 6 0 1.313574 9.800142 0.701938 29 6 0 0.353652 10.601584 0.106546 30 6 0 -0.774956 10.933928 0.847642 31 6 0 -0.898897 10.458349 2.141744 32 1 0 4.043375 11.815222 5.972899 33 1 0 0.794037 12.524596 3.469600 34 1 0 0.903768 7.945909 5.320577 35 1 0 -2.220113 8.957076 4.135850 36 1 0 -2.758816 7.020530 8.945108 37 1 0 -1.011714 6.825870 10.486006 38 1 0 0.659121 5.826798 11.986071 39 1 0 3.169555 4.940347 8.605212 40 1 0 1.474512 5.923889 7.098025 41 1 0 1.960628 8.704413 2.429961 42 1 0 0.486350 10.955517 -0.908558 43 1 0 -1.557973 11.557696 0.433447 44 1 0 -0.946206 11.044454 4.901328 45 1 0 -0.209655 10.060307 6.177715 46 1 0 -0.495083 6.482031 3.614888 47 1 0 -2.270884 6.502883 3.598501 48 1 0 -1.364273 7.426839 2.389669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904331 0.000000 3 F 8.727997 5.419650 0.000000 4 O 4.649009 4.244045 4.790042 0.000000 5 N 5.472243 3.865542 5.514972 2.843801 0.000000 6 N 5.994407 5.174967 6.091047 3.092251 1.352338 7 N 7.661066 5.273818 5.429406 4.464641 2.190635 8 N 2.553089 5.243335 7.421409 2.764171 4.375208 9 N 9.349196 12.642080 13.125212 8.979466 10.103554 10 C 7.269664 5.813454 5.995325 4.048215 2.083832 11 C 6.607474 3.969451 5.091736 3.780532 1.344185 12 C 4.096772 3.020782 5.802163 2.419038 1.447610 13 C 4.035714 2.883925 4.879297 1.404400 2.488743 14 C 2.848816 2.997886 5.891365 2.441248 3.846383 15 C 3.717689 3.809223 5.631711 2.953511 5.045621 16 C 1.733237 4.215085 7.178953 2.944039 4.279926 17 C 1.718009 6.318675 9.539451 4.985312 5.940239 18 C 2.539510 6.326468 8.790669 4.077788 5.342762 19 C 8.191946 11.531043 12.232284 7.950511 9.112531 20 C 3.986085 7.606553 9.482068 4.744243 6.034773 21 C 4.704592 8.679394 10.819840 6.054107 7.003897 22 C 6.078940 9.901461 11.610230 6.934722 7.902007 23 C 6.760802 10.171198 11.195415 6.736409 7.949809 24 C 6.292417 9.279042 9.908964 5.590686 7.111249 25 C 4.975310 7.966459 8.981084 4.462292 6.105018 26 C 5.265382 2.373837 3.622656 2.358972 2.976091 27 C 6.429345 3.622331 2.346888 2.646467 3.596852 28 C 7.599914 4.074849 1.344810 4.030736 4.595704 29 C 7.843821 3.614763 2.351611 4.944364 5.068181 30 C 6.924105 2.342217 3.608320 4.796007 4.646282 31 C 5.600204 1.354624 4.065306 3.685116 3.637414 32 H 8.070403 6.888267 6.620699 4.774452 3.125436 33 H 6.765360 3.343080 4.897607 4.260752 2.133093 34 H 4.126506 4.781425 5.736117 0.974372 3.238887 35 H 2.848831 2.275561 6.230921 3.357419 4.114815 36 H 2.453913 7.229521 10.618300 6.047894 6.865755 37 H 4.432768 8.683646 11.343007 6.555613 7.250629 38 H 6.777893 10.755820 12.649248 7.951546 8.739592 39 H 7.114830 9.724243 9.753655 5.779765 7.443384 40 H 4.914483 7.360936 7.989393 3.627162 5.629733 41 H 6.571394 4.511069 2.587083 2.247847 3.719298 42 H 8.878034 4.500934 2.596634 5.987833 6.030080 43 H 7.363624 2.555232 4.506622 5.765475 5.379730 44 H 4.130702 2.333137 6.146453 3.360399 2.075388 45 H 3.542601 3.868057 6.736732 2.708712 2.045771 46 H 4.207722 4.652552 5.517648 2.615520 5.169985 47 H 3.467851 4.384691 6.609177 3.938384 5.955015 48 H 4.613453 3.475069 4.913733 3.347151 5.236954 6 7 8 9 10 6 N 0.000000 7 N 2.261188 0.000000 8 N 4.473114 6.431851 0.000000 9 N 9.127375 11.225898 7.624245 0.000000 10 C 1.320012 1.359412 5.759551 9.915864 0.000000 11 C 2.203269 1.321505 5.649672 11.282251 2.088175 12 C 2.438249 3.602035 3.344965 9.960825 3.475033 13 C 3.300432 4.376014 2.955507 9.966652 4.272985 14 C 4.630612 5.868213 2.474442 10.036576 5.726828 15 C 5.748059 6.878453 3.182734 10.375617 6.760819 16 C 4.757257 6.436838 1.302941 8.885077 6.016068 17 C 6.084866 8.072367 2.305186 7.760806 7.402903 18 C 5.281153 7.384821 1.379638 6.862348 6.588231 19 C 8.205298 10.359733 6.482009 1.159854 9.078916 20 C 5.645134 7.872563 2.463183 5.387705 6.876059 21 C 6.530281 8.781152 3.726291 4.831471 7.723244 22 C 7.237167 9.492519 4.870939 3.508896 8.324405 23 C 7.160848 9.376419 5.079424 2.595418 8.153747 24 C 6.361626 8.529027 4.247385 3.509381 7.352356 25 C 5.552526 7.737951 2.868297 4.832188 6.672913 26 C 3.992498 4.275367 4.420666 11.307554 4.589042 27 C 4.332361 4.331522 5.187460 11.481176 4.664298 28 C 5.393622 4.860280 6.538671 12.795590 5.474432 29 C 6.087249 5.317079 7.209034 13.880619 6.151534 30 C 5.851355 5.267781 6.682059 13.746518 6.094628 31 C 4.872399 4.765452 5.351286 12.525202 5.362004 32 H 2.099306 2.151318 6.393675 9.636075 1.080844 33 H 3.231412 2.148786 6.123567 12.218580 3.147790 34 H 3.266489 5.016129 1.925687 8.128600 4.389481 35 H 5.106528 6.100937 3.316541 10.930632 6.141661 36 H 6.956984 8.970524 3.347945 7.719474 8.264186 37 H 6.896172 9.101116 4.065824 5.635183 8.114290 38 H 8.055553 10.294586 5.827837 3.491342 9.112758 39 H 6.622635 8.677303 4.887540 3.492230 7.491325 40 H 5.164984 7.235802 2.525231 5.645711 6.255954 41 H 4.125528 4.411946 4.937540 10.680144 4.472108 42 H 7.023237 6.023723 8.283799 14.883118 6.959097 43 H 6.650482 5.944964 7.440946 14.656325 6.868071 44 H 3.262833 3.969000 4.036060 10.873518 4.125141 45 H 2.522485 4.196114 2.736474 9.111640 3.756107 46 H 5.644601 6.909885 3.002128 9.651467 6.642591 47 H 6.656521 7.875412 3.487844 10.577947 7.732335 48 H 6.073590 6.859966 4.184935 11.331335 6.937542 11 12 13 14 15 11 C 0.000000 12 C 2.522664 0.000000 13 C 3.346165 1.553572 0.000000 14 C 4.760593 2.549298 1.563885 0.000000 15 C 5.839072 3.921260 2.560085 1.535621 0.000000 16 C 5.442924 2.967862 2.521159 1.506486 2.487757 17 C 7.221107 4.775146 4.810457 3.917226 4.684147 18 C 6.668006 4.354801 4.256161 3.668957 4.360074 19 C 10.328405 8.890426 8.888233 8.909357 9.277570 20 C 7.371525 5.317767 5.260830 4.931387 5.495538 21 C 8.340032 6.337735 6.491607 6.137638 6.787662 22 C 9.210483 7.409030 7.553446 7.334036 7.903055 23 C 9.213892 7.602291 7.587048 7.528056 7.942956 24 C 8.347349 6.778817 6.569170 6.589082 6.879421 25 C 7.383301 5.593686 5.321666 5.229707 5.568361 26 C 3.218113 2.512323 1.526223 2.538284 3.003565 27 C 3.605839 3.567614 2.533023 3.629262 3.682042 28 C 4.236850 4.702259 3.806372 4.779208 4.685174 29 C 4.538467 5.063966 4.350937 5.134139 5.126693 30 C 4.231220 4.383022 3.849020 4.427952 4.659486 31 C 3.574673 3.107624 2.562946 3.125344 3.625480 32 H 3.131826 4.461706 5.200753 6.636427 7.615310 33 H 1.080489 2.854757 3.538989 4.812856 5.838079 34 H 4.374950 2.654795 1.924390 2.487845 3.075614 35 H 4.872681 2.750151 2.166555 1.092117 2.154792 36 H 8.145307 5.733359 5.869539 4.953853 5.683910 37 H 8.578401 6.487335 6.781033 6.303665 7.067678 38 H 10.037953 8.261314 8.509843 8.263513 8.883603 39 H 8.601089 7.242132 6.913908 7.064337 7.216413 40 H 6.851340 5.128462 4.618855 4.608177 4.789434 41 H 3.913485 3.807810 2.725209 3.870927 3.832363 42 H 5.361943 6.108581 5.433826 6.185822 6.094600 43 H 4.885928 5.066197 4.698405 5.102642 5.372710 44 H 2.733812 1.090394 2.190314 2.807642 4.226678 45 H 3.309006 1.090315 2.180369 2.761906 4.198518 46 H 6.023420 4.220202 2.781563 2.169446 1.092048 47 H 6.795389 4.715690 3.510962 2.171858 1.092356 48 H 5.799750 4.241920 2.824127 2.173966 1.092243 16 17 18 19 20 16 C 0.000000 17 C 2.431416 0.000000 18 C 2.226564 1.366002 0.000000 19 C 7.734948 6.614199 5.702499 0.000000 20 C 3.596521 2.537678 1.474730 4.227852 0.000000 21 C 4.717040 3.035222 2.503694 3.719864 1.400290 22 C 5.972975 4.412111 3.775629 2.453758 2.420942 23 C 6.316421 5.203076 4.266942 1.435565 2.792287 24 C 5.538327 4.939412 3.764854 2.453874 2.421052 25 C 4.155679 3.756602 2.486855 3.720264 1.399868 26 C 3.866710 6.243404 5.748651 10.258355 6.749433 27 C 4.882135 7.241059 6.555048 10.497835 7.363951 28 C 6.138012 8.535068 7.909210 11.833646 8.745560 29 C 6.585937 8.991726 8.551518 12.879156 9.539188 30 C 5.874370 8.214402 7.955423 12.693505 9.079746 31 C 4.527894 6.848547 6.598226 11.450762 7.747076 32 H 6.812308 8.022490 7.119365 8.894429 7.198606 33 H 5.697422 7.609058 7.192946 11.233512 8.048854 34 H 2.452467 4.195007 3.175132 7.071467 3.771791 35 H 2.120064 4.267371 4.329090 9.789990 5.698990 36 H 3.489792 1.079758 2.208806 6.612221 2.940356 37 H 4.823098 2.754136 2.729359 4.585064 2.161147 38 H 6.859711 5.077848 4.648886 2.675404 3.403790 39 H 6.179759 5.875696 4.633449 2.675646 3.404039 40 H 3.778295 4.022700 2.686362 4.593752 2.150871 41 H 4.903838 7.143486 6.283483 9.739884 6.905362 42 H 7.651173 10.059576 9.629415 13.897835 10.611148 43 H 6.518096 8.773588 8.655026 13.585322 9.854418 44 H 3.355773 5.095477 4.950419 9.786485 6.058280 45 H 2.579228 3.931213 3.508315 8.028260 4.422023 46 H 2.771508 4.805309 4.202236 8.590475 5.102766 47 H 2.698402 4.501982 4.418036 9.470075 5.613158 48 H 3.440496 5.716697 5.412701 10.249604 6.538592 21 22 23 24 25 21 C 0.000000 22 C 1.385665 0.000000 23 C 2.407741 1.399688 0.000000 24 C 2.789273 2.426666 1.399156 0.000000 25 C 2.414422 2.789158 2.407643 1.386148 0.000000 26 C 8.005768 9.042136 8.997713 7.904550 6.702437 27 C 8.678811 9.580865 9.337320 8.131685 7.056587 28 C 10.062054 10.964176 10.697845 9.472103 8.421466 29 C 10.818198 11.820014 11.680576 10.510316 9.378181 30 C 10.293581 11.395972 11.419139 10.342965 9.121180 31 C 8.937062 10.063905 10.147231 9.121642 7.867427 32 H 7.956967 8.390028 8.113885 7.365479 6.877380 33 H 9.045909 10.003980 10.066351 9.182105 8.134711 34 H 5.091267 5.977806 5.817770 4.708829 3.526379 35 H 6.793393 8.061425 8.385617 7.534530 6.162272 36 H 2.943384 4.262801 5.272991 5.281661 4.281329 37 H 1.084399 2.133514 3.385813 3.873444 3.401995 38 H 2.146983 1.083862 2.157456 3.408381 3.872993 39 H 3.873240 3.408509 2.156948 1.083974 2.147703 40 H 3.395670 3.872695 3.390829 2.142503 1.083555 41 H 8.238937 9.026071 8.650582 7.392182 6.418901 42 H 11.896246 12.886908 12.719468 11.529579 10.419380 43 H 11.021248 12.175811 12.282333 11.252493 9.997974 44 H 6.995651 8.147792 8.468099 7.716449 6.492298 45 H 5.340557 6.427706 6.723040 6.022824 4.850095 46 H 6.461580 7.448698 7.319033 6.159178 4.927723 47 H 6.818667 7.976255 8.118984 7.146088 5.829745 48 H 7.844387 8.946395 8.938017 7.824360 6.542365 26 27 28 29 30 26 C 0.000000 27 C 1.393643 0.000000 28 C 2.405745 1.385326 0.000000 29 C 2.825124 2.428897 1.385010 0.000000 30 C 2.442982 2.786008 2.380895 1.390480 0.000000 31 C 1.394835 2.378891 2.720534 2.394040 1.384282 32 H 5.559110 5.491923 6.268603 7.035700 7.089517 33 H 3.049734 3.543923 3.918229 3.898980 3.444797 34 H 3.196904 3.609412 4.993791 5.877190 5.635026 35 H 2.758634 4.040159 4.998945 5.056082 4.099845 36 H 7.297087 8.316264 9.605231 10.031530 9.209741 37 H 8.304595 9.118335 10.487195 11.128946 10.479993 38 H 10.013452 10.596964 11.981128 12.806835 12.337096 39 H 8.131643 8.174350 9.461712 10.592744 10.567027 40 H 5.898140 6.137536 7.480720 8.486339 8.320329 41 H 2.145925 1.081641 2.146011 3.402923 3.867543 42 H 3.908138 3.404913 2.147764 1.083196 2.162313 43 H 3.410167 3.868920 3.377405 2.162250 1.083402 44 H 2.752710 3.992963 4.928468 4.987555 4.058807 45 H 3.461195 4.468775 5.689644 6.121225 5.430696 46 H 3.332747 3.678621 4.771413 5.477183 5.249320 47 H 4.010111 4.742531 5.666598 5.990100 5.425789 48 H 2.668188 3.204762 3.956245 4.271174 3.876186 31 32 33 34 35 31 C 0.000000 32 H 6.398821 0.000000 33 H 2.983052 4.162682 0.000000 34 H 4.434742 5.025359 4.939892 0.000000 35 H 2.824162 7.125660 4.717646 3.490654 0.000000 36 H 7.846251 8.837019 8.538073 5.235272 5.212425 37 H 9.101337 8.415206 9.217710 5.621852 6.806376 38 H 10.990425 9.136335 10.835542 6.998520 8.928303 39 H 9.422157 7.413267 9.462474 4.995599 8.072039 40 H 7.124543 6.524781 7.562926 2.752024 5.623607 41 H 3.366933 5.154355 4.127418 3.169849 4.522443 42 H 3.386802 7.793970 4.661003 6.930664 6.063395 43 H 2.135702 7.882065 3.960438 6.556616 4.572684 44 H 2.821535 5.161227 2.696129 3.633064 2.562409 45 H 4.113703 4.605425 3.796578 2.538715 3.070549 46 H 4.259615 7.389231 6.180253 2.647470 3.061532 47 H 4.432854 8.586535 6.758060 3.889253 2.512844 48 H 3.077027 7.831992 5.640184 3.742147 2.474517 36 37 38 39 40 36 H 0.000000 37 H 2.337654 0.000000 38 H 4.728081 2.457647 0.000000 39 H 6.291921 4.957377 4.303287 0.000000 40 H 4.747147 4.298058 4.956539 2.472273 0.000000 41 H 8.219231 8.789972 10.064483 7.332354 5.455130 42 H 11.095493 12.212055 13.878223 11.571243 9.507845 43 H 9.719890 11.123961 13.085175 11.528944 9.238633 44 H 5.985789 6.999241 8.943969 8.241259 6.074992 45 H 4.837037 5.446674 7.239777 6.597408 4.559972 46 H 5.815988 6.899087 8.475743 6.380414 4.040182 47 H 5.393722 7.009105 8.910295 7.556920 5.158478 48 H 6.714433 8.126262 9.937061 8.085246 5.699664 41 42 43 44 45 41 H 0.000000 42 H 4.287968 0.000000 43 H 4.950540 2.518502 0.000000 44 H 4.475839 5.984556 4.538682 0.000000 45 H 4.538088 7.176426 6.087425 1.772065 0.000000 46 H 3.517606 6.437147 6.083886 4.761737 4.410625 47 H 4.911000 6.909550 6.006408 4.906933 4.853481 48 H 3.562132 5.172493 4.574746 4.423839 4.755796 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774631 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): 0.2319048 0.0729854 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 3126.5337457405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4912872589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000872 -0.000231 0.000293 Rot= 1.000000 0.000010 0.000005 -0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 2263 856. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738069 A.U. after 7 cycles NFock= 7 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 -0.000039722 -0.000015635 -0.000007971 2 9 0.000007252 0.000012984 0.000009442 3 9 0.000037078 -0.000011786 -0.000032990 4 8 0.000019473 -0.000064426 0.000043858 5 7 0.000088067 0.000020289 -0.000063710 6 7 -0.000014977 -0.000052325 0.000079167 7 7 -0.000019939 0.000009838 -0.000020534 8 7 0.000014880 0.000030601 -0.000003164 9 7 0.000012776 -0.000001657 -0.000000702 10 6 0.000026795 0.000011212 0.000010988 11 6 -0.000055882 0.000010862 -0.000041056 12 6 -0.000056725 -0.000009483 0.000024755 13 6 -0.000033713 0.000067468 0.000023191 14 6 0.000048005 -0.000014610 -0.000031193 15 6 -0.000002101 0.000022084 0.000060225 16 6 -0.000059331 -0.000017105 -0.000002561 17 6 0.000045087 0.000035350 -0.000022972 18 6 0.000040528 -0.000047719 0.000016949 19 6 -0.000092830 0.000030845 -0.000048250 20 6 -0.000044580 -0.000057020 0.000030751 21 6 0.000043207 -0.000007198 -0.000013381 22 6 -0.000000949 0.000022368 0.000005548 23 6 0.000021743 -0.000047093 -0.000007972 24 6 0.000025043 0.000057589 0.000005487 25 6 -0.000003572 -0.000028934 0.000022831 26 6 -0.000031395 -0.000041693 0.000068416 27 6 0.000083919 -0.000001338 -0.000039353 28 6 -0.000105458 0.000040126 0.000015657 29 6 -0.000009233 -0.000016272 0.000014162 30 6 0.000077504 -0.000018200 -0.000060463 31 6 -0.000062198 0.000019786 -0.000006830 32 1 -0.000001487 -0.000014584 -0.000002635 33 1 0.000014748 0.000012646 0.000004368 34 1 0.000038505 0.000021247 -0.000068556 35 1 0.000000869 -0.000015509 -0.000010923 36 1 0.000000619 0.000011372 0.000020973 37 1 0.000007583 0.000008440 0.000007728 38 1 -0.000024116 0.000002532 -0.000002789 39 1 -0.000003372 -0.000006488 -0.000018996 40 1 0.000015622 -0.000000618 -0.000006861 41 1 0.000003047 0.000005223 -0.000000908 42 1 0.000000708 0.000002225 0.000025912 43 1 0.000004693 -0.000006648 0.000016166 44 1 0.000020524 0.000002533 0.000017956 45 1 -0.000018090 0.000014902 0.000003307 46 1 -0.000014699 -0.000000282 -0.000013519 47 1 0.000000305 0.000019431 0.000021150 48 1 -0.000004212 0.000004673 -0.000020698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105458 RMS 0.000032998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000096221 RMS 0.000020947 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 DE= 3.21D-07 DEPred=-8.05D-09 R=-3.98D+01 Trust test=-3.98D+01 RLast= 4.78D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00014 0.00106 0.00208 0.00326 0.00427 Eigenvalues --- 0.00527 0.00609 0.00773 0.01002 0.01195 Eigenvalues --- 0.01383 0.01610 0.01678 0.01768 0.01810 Eigenvalues --- 0.01884 0.01950 0.01974 0.02068 0.02130 Eigenvalues --- 0.02138 0.02169 0.02224 0.02295 0.02357 Eigenvalues --- 0.02435 0.02507 0.02531 0.02583 0.02765 Eigenvalues --- 0.03015 0.03187 0.03380 0.04043 0.04410 Eigenvalues --- 0.04708 0.04845 0.05002 0.05143 0.05399 Eigenvalues --- 0.05522 0.05559 0.06180 0.06368 0.06727 Eigenvalues --- 0.07380 0.07725 0.08076 0.08334 0.09831 Eigenvalues --- 0.11080 0.11864 0.12824 0.13215 0.13303 Eigenvalues --- 0.13669 0.13970 0.14184 0.14677 0.14988 Eigenvalues --- 0.15101 0.15605 0.15712 0.15920 0.16085 Eigenvalues --- 0.17258 0.17512 0.17800 0.17929 0.18531 Eigenvalues --- 0.19969 0.20358 0.21065 0.21133 0.21518 Eigenvalues --- 0.21774 0.22108 0.22588 0.23048 0.23307 Eigenvalues --- 0.23394 0.24445 0.24505 0.25407 0.26152 Eigenvalues --- 0.27043 0.27728 0.28093 0.28860 0.28926 Eigenvalues --- 0.30291 0.30858 0.31219 0.32154 0.33138 Eigenvalues --- 0.33686 0.34064 0.34161 0.34376 0.34605 Eigenvalues --- 0.34825 0.35238 0.35481 0.35518 0.35631 Eigenvalues --- 0.35744 0.35763 0.35781 0.36012 0.36184 Eigenvalues --- 0.36287 0.37277 0.37377 0.38293 0.39004 Eigenvalues --- 0.39377 0.40785 0.42284 0.42431 0.42957 Eigenvalues --- 0.43640 0.44336 0.45685 0.46553 0.47179 Eigenvalues --- 0.47661 0.48377 0.48879 0.49235 0.50043 Eigenvalues --- 0.50503 0.51356 0.51767 0.53055 0.57650 Eigenvalues --- 0.58979 0.62360 1.24658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 262 261 260 259 258 RFO step: Lambda=-2.39526381D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.00590 0.03734 0.02121 0.48146 0.45409 Iteration 1 RMS(Cart)= 0.00093730 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27534 0.00001 0.00003 0.00000 0.00003 3.27537 R2 3.24657 0.00001 0.00000 0.00000 0.00000 3.24657 R3 2.55987 0.00000 -0.00002 0.00000 -0.00002 2.55985 R4 2.54132 0.00005 0.00016 0.00000 0.00016 2.54148 R5 2.65393 0.00007 0.00015 0.00000 0.00015 2.65408 R6 1.84130 -0.00008 -0.00019 0.00000 -0.00019 1.84111 R7 2.55555 0.00003 0.00004 0.00000 0.00004 2.55559 R8 2.54014 0.00001 -0.00003 0.00001 -0.00002 2.54012 R9 2.73559 0.00002 0.00011 0.00001 0.00011 2.73570 R10 2.49446 0.00003 0.00008 0.00000 0.00008 2.49454 R11 2.56892 0.00005 0.00005 0.00000 0.00005 2.56897 R12 2.49728 0.00000 0.00003 0.00000 0.00003 2.49731 R13 2.46220 0.00002 0.00003 0.00000 0.00003 2.46223 R14 2.60714 0.00000 0.00002 0.00000 0.00002 2.60716 R15 2.19181 0.00001 0.00001 0.00000 0.00001 2.19182 R16 2.04250 0.00000 -0.00001 0.00000 -0.00001 2.04249 R17 2.04183 -0.00001 -0.00003 0.00001 -0.00002 2.04181 R18 2.93583 0.00002 -0.00004 0.00000 -0.00004 2.93579 R19 2.06055 -0.00002 -0.00005 0.00001 -0.00005 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95531 0.00001 -0.00010 0.00001 -0.00009 2.95523 R22 2.88414 -0.00001 -0.00001 -0.00001 -0.00001 2.88413 R23 2.90190 -0.00006 -0.00020 0.00000 -0.00019 2.90171 R24 2.84685 -0.00001 -0.00001 -0.00001 -0.00002 2.84682 R25 2.06380 -0.00001 -0.00001 0.00000 -0.00001 2.06379 R26 2.06367 -0.00001 -0.00003 -0.00001 -0.00003 2.06364 R27 2.06425 -0.00001 -0.00002 0.00000 -0.00001 2.06424 R28 2.06404 0.00002 0.00006 0.00000 0.00007 2.06411 R29 2.58137 -0.00001 -0.00002 0.00000 -0.00002 2.58135 R30 2.04045 0.00001 0.00004 0.00000 0.00004 2.04049 R31 2.78684 -0.00003 -0.00011 0.00001 -0.00010 2.78674 R32 2.71282 -0.00010 -0.00024 0.00000 -0.00024 2.71258 R33 2.64616 -0.00004 -0.00008 0.00000 -0.00007 2.64609 R34 2.64537 0.00000 -0.00001 0.00000 -0.00001 2.64536 R35 2.61853 -0.00007 -0.00012 -0.00001 -0.00013 2.61840 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 -0.00001 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64402 -0.00001 -0.00003 0.00000 -0.00002 2.64400 R40 2.61944 -0.00004 -0.00005 0.00000 -0.00005 2.61939 R41 2.04841 0.00001 0.00001 0.00000 0.00001 2.04843 R42 2.04762 0.00001 0.00003 0.00000 0.00003 2.04765 R43 2.63360 0.00008 0.00020 0.00000 0.00020 2.63380 R44 2.63586 0.00004 0.00009 -0.00001 0.00009 2.63594 R45 2.61789 0.00000 -0.00004 0.00000 -0.00003 2.61785 R46 2.04401 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61729 -0.00006 -0.00012 0.00000 -0.00011 2.61718 R48 2.62763 -0.00006 -0.00016 0.00000 -0.00016 2.62747 R49 2.04694 -0.00002 -0.00007 0.00000 -0.00006 2.04688 R50 2.61591 0.00002 0.00005 0.00000 0.00006 2.61597 R51 2.04733 -0.00001 -0.00003 0.00000 -0.00003 2.04730 A1 1.56343 -0.00003 -0.00010 -0.00001 -0.00010 1.56333 A2 1.86039 0.00005 0.00023 0.00001 0.00023 1.86063 A3 1.91264 0.00005 0.00015 -0.00001 0.00014 1.91279 A4 2.11308 -0.00004 -0.00009 0.00001 -0.00008 2.11300 A5 2.25555 -0.00002 -0.00002 0.00000 -0.00002 2.25553 A6 1.78849 -0.00004 -0.00011 0.00001 -0.00011 1.78839 A7 1.78567 0.00002 0.00005 0.00000 0.00005 1.78572 A8 1.95770 -0.00001 -0.00003 0.00000 -0.00004 1.95766 A9 2.00892 0.00001 0.00001 0.00000 0.00001 2.00893 A10 2.12284 -0.00001 -0.00007 0.00000 -0.00006 2.12277 A11 2.15141 0.00001 0.00005 0.00000 0.00005 2.15146 A12 1.92904 -0.00003 -0.00010 0.00000 -0.00010 1.92894 A13 2.14419 0.00003 0.00018 -0.00001 0.00017 2.14437 A14 2.20993 0.00000 -0.00008 0.00001 -0.00008 2.20985 A15 1.95470 -0.00004 -0.00021 0.00000 -0.00022 1.95449 A16 1.90070 0.00000 -0.00007 0.00000 -0.00007 1.90063 A17 1.86019 0.00001 0.00010 -0.00001 0.00009 1.86028 A18 1.93124 0.00002 0.00010 0.00000 0.00010 1.93134 A19 1.91765 0.00002 0.00022 0.00001 0.00023 1.91788 A20 1.89723 -0.00002 -0.00015 0.00001 -0.00014 1.89709 A21 1.91337 0.00002 0.00017 -0.00001 0.00016 1.91353 A22 1.92939 0.00002 0.00007 -0.00002 0.00005 1.92944 A23 1.86987 -0.00003 -0.00023 0.00001 -0.00022 1.86965 A24 1.91497 -0.00001 0.00003 0.00002 0.00005 1.91502 A25 1.90797 0.00002 0.00013 0.00000 0.00013 1.90810 A26 1.92770 -0.00001 -0.00016 -0.00001 -0.00017 1.92753 A27 1.94377 0.00004 0.00036 -0.00001 0.00035 1.94412 A28 1.92652 0.00002 0.00011 -0.00001 0.00010 1.92662 A29 1.88494 -0.00002 -0.00004 0.00001 -0.00003 1.88491 A30 1.91500 -0.00004 -0.00016 0.00000 -0.00016 1.91484 A31 1.90249 -0.00001 -0.00027 -0.00001 -0.00028 1.90221 A32 1.88995 0.00001 -0.00001 0.00001 0.00000 1.88996 A33 1.92262 0.00003 0.00024 0.00000 0.00025 1.92286 A34 1.92563 -0.00004 -0.00032 0.00001 -0.00032 1.92531 A35 1.92866 0.00001 0.00012 0.00000 0.00011 1.92877 A36 1.89870 0.00000 -0.00003 0.00000 -0.00004 1.89866 A37 1.89669 -0.00001 -0.00001 0.00000 -0.00001 1.89668 A38 1.89082 0.00001 0.00001 0.00000 0.00001 1.89082 A39 1.98470 0.00002 0.00008 0.00001 0.00009 1.98478 A40 2.14628 0.00001 0.00012 0.00000 0.00012 2.14640 A41 2.15211 -0.00003 -0.00020 0.00000 -0.00020 2.15191 A42 1.92583 0.00003 0.00012 0.00001 0.00013 1.92595 A43 2.10978 -0.00001 -0.00005 -0.00001 -0.00006 2.10973 A44 2.24736 -0.00002 -0.00007 0.00000 -0.00007 2.24729 A45 1.99301 -0.00001 -0.00006 0.00000 -0.00006 1.99294 A46 2.08152 0.00006 0.00023 0.00001 0.00024 2.08176 A47 2.20861 -0.00004 -0.00017 0.00000 -0.00018 2.20844 A48 2.11345 -0.00004 -0.00009 0.00000 -0.00010 2.11336 A49 2.09036 0.00002 0.00007 0.00001 0.00008 2.09044 A50 2.07937 0.00002 0.00002 0.00000 0.00002 2.07939 A51 2.10626 0.00001 0.00004 0.00000 0.00004 2.10631 A52 2.10024 0.00000 0.00005 0.00000 0.00005 2.10029 A53 2.07653 -0.00001 -0.00009 -0.00001 -0.00009 2.07644 A54 2.08801 -0.00002 -0.00008 0.00000 -0.00007 2.08794 A55 2.09934 -0.00001 -0.00013 0.00000 -0.00013 2.09921 A56 2.09579 0.00003 0.00021 0.00000 0.00021 2.09600 A57 2.09199 -0.00003 -0.00014 -0.00002 -0.00015 2.09183 A58 2.09280 0.00000 0.00006 0.00002 0.00007 2.09287 A59 2.09840 0.00003 0.00008 0.00000 0.00008 2.09848 A60 2.08794 -0.00002 -0.00006 0.00000 -0.00006 2.08788 A61 2.09559 0.00003 0.00013 0.00000 0.00013 2.09572 A62 2.09966 -0.00001 -0.00008 0.00000 -0.00008 2.09958 A63 2.10635 -0.00001 -0.00002 0.00000 -0.00002 2.10633 A64 2.08517 0.00002 0.00010 0.00000 0.00010 2.08526 A65 2.09165 -0.00001 -0.00008 0.00000 -0.00008 2.09157 A66 2.09918 0.00002 0.00006 0.00000 0.00007 2.09925 A67 2.13974 0.00001 0.00002 -0.00001 0.00001 2.13975 A68 2.04385 -0.00003 -0.00008 0.00000 -0.00008 2.04377 A69 2.09308 -0.00001 -0.00004 0.00000 -0.00004 2.09303 A70 2.08881 0.00001 0.00003 0.00000 0.00004 2.08884 A71 2.10129 0.00000 0.00001 0.00000 0.00001 2.10130 A72 2.06893 0.00000 -0.00003 0.00000 -0.00003 2.06890 A73 2.07612 -0.00002 -0.00009 0.00000 -0.00009 2.07603 A74 2.13813 0.00002 0.00012 0.00000 0.00012 2.13825 A75 2.06206 0.00001 -0.00006 0.00000 -0.00005 2.06200 A76 2.10253 0.00000 0.00003 0.00000 0.00002 2.10255 A77 2.11860 0.00000 0.00003 0.00000 0.00003 2.11863 A78 2.08153 0.00003 0.00011 0.00000 0.00011 2.08163 A79 2.11820 0.00000 0.00008 0.00000 0.00007 2.11827 A80 2.08346 -0.00003 -0.00018 0.00000 -0.00018 2.08328 A81 2.08375 0.00001 0.00002 0.00000 0.00002 2.08377 A82 2.05167 0.00001 0.00002 0.00000 0.00003 2.05170 A83 2.14772 -0.00002 -0.00004 0.00000 -0.00005 2.14768 A84 3.14138 0.00001 0.00012 -0.00001 0.00011 3.14150 A85 3.14203 -0.00001 -0.00014 -0.00003 -0.00017 3.14186 D1 0.00010 0.00001 0.00015 0.00001 0.00016 0.00026 D2 3.12731 0.00001 0.00031 0.00001 0.00032 3.12763 D3 0.00846 -0.00002 -0.00039 -0.00001 -0.00039 0.00807 D4 -3.11278 -0.00001 -0.00032 0.00003 -0.00028 -3.11307 D5 1.26407 0.00000 0.00039 0.00004 0.00043 1.26450 D6 -0.84918 -0.00001 0.00021 0.00003 0.00023 -0.84895 D7 -2.95051 0.00001 0.00051 0.00004 0.00054 -2.94996 D8 0.00525 -0.00001 -0.00018 -0.00001 -0.00018 0.00506 D9 3.08616 0.00000 0.00052 0.00004 0.00056 3.08672 D10 -0.00625 0.00000 0.00018 0.00001 0.00019 -0.00607 D11 -3.14040 0.00001 0.00027 -0.00002 0.00025 -3.14015 D12 -3.08073 0.00000 -0.00059 -0.00004 -0.00063 -3.08137 D13 0.06830 0.00000 -0.00051 -0.00006 -0.00057 0.06773 D14 -1.58197 -0.00001 -0.00064 -0.00004 -0.00068 -1.58265 D15 2.55952 -0.00001 -0.00058 -0.00004 -0.00061 2.55891 D16 0.51567 0.00000 -0.00042 -0.00004 -0.00046 0.51520 D17 1.48579 0.00000 0.00022 0.00001 0.00023 1.48602 D18 -0.65590 0.00000 0.00028 0.00001 0.00030 -0.65561 D19 -2.69976 0.00001 0.00043 0.00001 0.00045 -2.69931 D20 -0.00274 0.00000 0.00013 0.00000 0.00013 -0.00261 D21 3.13173 0.00001 0.00028 -0.00002 0.00027 3.13199 D22 -0.00083 0.00000 -0.00003 0.00000 -0.00002 -0.00086 D23 -3.13517 -0.00001 -0.00018 0.00002 -0.00016 -3.13533 D24 0.00421 0.00000 -0.00009 -0.00001 -0.00010 0.00411 D25 3.13801 0.00000 -0.00018 0.00002 -0.00016 3.13784 D26 -0.00866 0.00000 0.00013 -0.00001 0.00013 -0.00853 D27 -3.13581 0.00000 -0.00003 -0.00001 -0.00004 -3.13585 D28 0.01561 -0.00002 -0.00045 0.00000 -0.00045 0.01516 D29 -3.13605 -0.00001 -0.00025 -0.00001 -0.00027 -3.13631 D30 0.95318 -0.00001 -0.00047 0.00002 -0.00045 0.95273 D31 3.07511 0.00002 -0.00027 0.00001 -0.00025 3.07485 D32 -1.09167 0.00001 -0.00037 0.00002 -0.00035 -1.09202 D33 3.07744 -0.00002 -0.00064 0.00002 -0.00062 3.07682 D34 -1.08382 0.00001 -0.00043 0.00001 -0.00042 -1.08424 D35 1.03259 -0.00001 -0.00053 0.00002 -0.00052 1.03207 D36 -1.11062 -0.00002 -0.00061 0.00003 -0.00058 -1.11120 D37 1.01131 0.00001 -0.00041 0.00002 -0.00038 1.01092 D38 3.12771 0.00000 -0.00051 0.00003 -0.00048 3.12723 D39 -1.04236 0.00002 0.00004 0.00003 0.00007 -1.04229 D40 1.08932 0.00001 0.00015 0.00002 0.00017 1.08949 D41 -3.13077 0.00002 0.00018 0.00004 0.00022 -3.13055 D42 3.12853 0.00000 -0.00023 0.00003 -0.00019 3.12834 D43 -1.02298 -0.00001 -0.00011 0.00003 -0.00009 -1.02306 D44 1.04012 0.00000 -0.00008 0.00004 -0.00004 1.04008 D45 1.02404 -0.00001 -0.00030 0.00003 -0.00028 1.02376 D46 -3.12747 -0.00002 -0.00019 0.00002 -0.00017 -3.12764 D47 -1.06438 -0.00001 -0.00016 0.00004 -0.00012 -1.06450 D48 -0.02853 -0.00001 -0.00025 -0.00001 -0.00026 -0.02878 D49 -3.13818 -0.00001 -0.00033 0.00002 -0.00030 -3.13848 D50 2.04358 0.00000 -0.00011 -0.00001 -0.00012 2.04346 D51 -1.06607 0.00001 -0.00019 0.00002 -0.00017 -1.06624 D52 -2.13093 -0.00001 -0.00010 0.00001 -0.00009 -2.13102 D53 1.04261 -0.00001 -0.00017 0.00004 -0.00013 1.04247 D54 1.00760 0.00001 -0.00054 -0.00004 -0.00058 1.00702 D55 3.10416 0.00001 -0.00063 -0.00004 -0.00067 3.10349 D56 -1.08840 0.00000 -0.00076 -0.00004 -0.00080 -1.08920 D57 -1.13072 -0.00001 -0.00081 -0.00002 -0.00084 -1.13156 D58 0.96584 -0.00002 -0.00090 -0.00002 -0.00093 0.96491 D59 3.05646 -0.00002 -0.00103 -0.00002 -0.00105 3.05541 D60 3.08557 0.00001 -0.00054 -0.00004 -0.00058 3.08499 D61 -1.10106 0.00000 -0.00063 -0.00003 -0.00067 -1.10173 D62 0.98957 0.00000 -0.00076 -0.00004 -0.00079 0.98877 D63 2.37036 -0.00001 -0.00069 -0.00004 -0.00073 2.36963 D64 -0.78700 -0.00001 -0.00052 -0.00004 -0.00055 -0.78755 D65 -1.76430 0.00002 -0.00028 -0.00005 -0.00033 -1.76463 D66 1.36153 0.00002 -0.00010 -0.00005 -0.00015 1.36138 D67 0.31034 -0.00001 -0.00071 -0.00005 -0.00076 0.30958 D68 -2.84701 -0.00001 -0.00053 -0.00005 -0.00058 -2.84760 D69 -0.01522 0.00003 0.00055 0.00001 0.00055 -0.01466 D70 3.13730 0.00002 0.00033 0.00002 0.00036 3.13766 D71 3.10398 0.00001 0.00047 -0.00004 0.00043 3.10441 D72 -0.02669 0.00000 0.00026 -0.00002 0.00023 -0.02645 D73 2.83170 -0.00001 0.00026 0.00003 0.00029 2.83200 D74 -0.30823 0.00000 0.00082 0.00002 0.00084 -0.30739 D75 -0.32132 0.00000 0.00049 0.00001 0.00050 -0.32081 D76 2.82194 0.00002 0.00104 0.00000 0.00105 2.82298 D77 3.13258 0.00000 0.00002 -0.00002 0.00000 3.13258 D78 -0.02755 0.00000 0.00001 0.00002 0.00003 -0.02752 D79 -0.01066 -0.00001 -0.00053 -0.00002 -0.00055 -0.01121 D80 3.11239 -0.00001 -0.00054 0.00003 -0.00051 3.11188 D81 -3.13582 -0.00001 -0.00041 0.00002 -0.00039 -3.13622 D82 -0.00108 0.00000 -0.00008 0.00001 -0.00007 -0.00115 D83 0.00740 0.00000 0.00013 0.00001 0.00014 0.00754 D84 -3.14105 0.00001 0.00046 0.00000 0.00047 -3.14058 D85 0.00699 0.00001 0.00028 0.00000 0.00028 0.00727 D86 3.13877 0.00001 0.00043 0.00003 0.00046 3.13923 D87 -3.11631 0.00000 0.00029 -0.00004 0.00024 -3.11606 D88 0.01547 0.00001 0.00044 -0.00001 0.00043 0.01589 D89 3.13790 0.00000 0.00006 0.00003 0.00009 3.13799 D90 0.00002 0.00001 0.00037 0.00002 0.00040 0.00042 D91 0.00611 0.00000 -0.00009 0.00000 -0.00009 0.00602 D92 -3.13177 0.00001 0.00022 -0.00001 0.00022 -3.13156 D93 -3.14111 -0.00001 -0.00045 -0.00004 -0.00049 3.14158 D94 0.00311 0.00000 0.00008 -0.00001 0.00007 0.00318 D95 -0.00323 -0.00002 -0.00076 -0.00003 -0.00080 -0.00403 D96 3.14099 0.00000 -0.00023 -0.00001 -0.00024 3.14075 D97 -0.00053 0.00002 0.00051 0.00002 0.00052 -0.00001 D98 -3.13525 0.00001 0.00018 0.00002 0.00020 -3.13505 D99 3.13842 0.00000 -0.00002 -0.00001 -0.00003 3.13839 D100 0.00371 -0.00001 -0.00036 0.00000 -0.00036 0.00335 D101 -3.10922 -0.00001 -0.00045 0.00003 -0.00042 -3.10964 D102 0.02749 0.00000 -0.00030 0.00004 -0.00026 0.02723 D103 0.00214 -0.00001 -0.00038 0.00000 -0.00038 0.00177 D104 3.13886 0.00000 -0.00023 0.00002 -0.00022 3.13864 D105 -0.02267 0.00001 0.00055 -0.00003 0.00052 -0.02215 D106 3.10838 0.00000 0.00035 -0.00003 0.00032 3.10870 D107 -3.13328 0.00001 0.00048 -0.00001 0.00047 -3.13280 D108 -0.00222 0.00000 0.00027 0.00000 0.00027 -0.00195 D109 3.13901 0.00000 0.00016 0.00000 0.00016 3.13917 D110 -0.00068 0.00001 0.00026 0.00000 0.00025 -0.00043 D111 0.00233 0.00000 0.00001 -0.00001 0.00000 0.00233 D112 -3.13736 0.00000 0.00011 -0.00002 0.00009 -3.13727 D113 -3.14052 0.00000 0.00010 0.00000 0.00009 -3.14043 D114 0.00084 0.00000 -0.00021 -0.00001 -0.00022 0.00062 D115 -0.00084 0.00000 0.00000 0.00001 0.00000 -0.00083 D116 3.14053 -0.00001 -0.00031 -0.00001 -0.00032 3.14021 D117 0.00080 0.00000 -0.00011 -0.00001 -0.00012 0.00069 D118 3.14135 0.00000 -0.00018 -0.00001 -0.00019 3.14116 D119 -3.14056 0.00000 0.00020 0.00001 0.00021 -3.14035 D120 -0.00001 0.00000 0.00013 0.00000 0.00013 0.00011 D121 3.13199 -0.00001 -0.00023 0.00001 -0.00022 3.13176 D122 0.00075 0.00000 -0.00003 0.00001 -0.00002 0.00072 D123 -0.00858 0.00000 -0.00016 0.00002 -0.00015 -0.00873 D124 -3.13982 0.00000 0.00004 0.00001 0.00005 -3.13977 Item Value Threshold Converged? Maximum Force 0.000096 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.004109 0.000006 NO RMS Displacement 0.000937 0.000004 NO Predicted change in Energy=-3.273917D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992883 7.927863 6.677298 2 9 0 -2.006912 10.812475 2.835726 3 9 0 2.412044 9.469379 -0.000098 4 8 0 1.072982 8.393422 4.471272 5 7 0 1.117327 11.169738 5.084413 6 7 0 2.151914 10.906604 5.914636 7 7 0 2.699635 12.550997 4.462315 8 7 0 -0.511409 7.358194 6.486211 9 7 0 3.789610 4.281497 11.978512 10 6 0 3.071600 11.759434 5.503056 11 6 0 1.464041 12.145420 4.227301 12 6 0 -0.104816 10.396173 5.145359 13 6 0 -0.064459 9.169062 4.193471 14 6 0 -1.365201 8.319518 4.372184 15 6 0 -1.373782 7.104314 3.433555 16 6 0 -1.499402 7.859388 5.800377 17 6 0 -2.209254 7.235785 8.040568 18 6 0 -0.890958 7.007141 7.765328 19 6 0 2.997697 4.743910 11.268355 20 6 0 0.109653 6.428928 8.681366 21 6 0 -0.108409 6.398403 10.064196 22 6 0 0.832776 5.843473 10.916314 23 6 0 2.017411 5.315941 10.389550 24 6 0 2.251174 5.348700 9.010460 25 6 0 1.300525 5.902461 8.167285 26 6 0 0.062500 9.652420 2.751397 27 6 0 1.187998 9.325438 1.997161 28 6 0 1.313287 9.799671 0.701598 29 6 0 0.353009 10.600322 0.105853 30 6 0 -0.775506 10.932682 0.846925 31 6 0 -0.899190 10.457835 2.141351 32 1 0 4.042705 11.816785 5.974093 33 1 0 0.794502 12.524830 3.468882 34 1 0 0.904579 7.946416 5.320408 35 1 0 -2.219785 8.957119 4.135848 36 1 0 -2.757771 7.022186 8.945789 37 1 0 -1.011556 6.825565 10.485832 38 1 0 0.658187 5.825299 11.985867 39 1 0 3.169847 4.940126 8.605338 40 1 0 1.475328 5.924120 7.098129 41 1 0 1.961272 8.705352 2.430144 42 1 0 0.485519 10.953869 -0.909374 43 1 0 -1.558798 11.556007 0.432625 44 1 0 -0.946152 11.045208 4.900800 45 1 0 -0.210154 10.061470 6.177668 46 1 0 -0.494619 6.482379 3.614668 47 1 0 -2.270396 6.502968 3.599968 48 1 0 -1.365073 7.426724 2.389981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904161 0.000000 3 F 8.727950 5.419684 0.000000 4 O 4.649145 4.244122 4.789981 0.000000 5 N 5.471825 3.865889 5.515411 2.843561 0.000000 6 N 5.993621 5.175362 6.092402 3.092487 1.352361 7 N 7.660567 5.274452 5.430673 4.464472 2.190566 8 N 2.553184 5.243531 7.421313 2.764412 4.375578 9 N 9.348854 12.642938 13.126268 8.980348 10.105324 10 C 7.268957 5.814006 5.997005 4.048344 2.083791 11 C 6.607151 3.969980 5.092230 3.780203 1.344175 12 C 4.096380 3.020874 5.802521 2.419217 1.447671 13 C 4.035547 2.883990 4.879475 1.404480 2.488594 14 C 2.848911 2.997887 5.891231 2.441314 3.846293 15 C 3.717739 3.809030 5.631695 2.953864 5.045654 16 C 1.733252 4.215144 7.178927 2.944295 4.279988 17 C 1.718008 6.318546 9.539268 4.985285 5.939779 18 C 2.539612 6.326681 8.790579 4.077946 5.343008 19 C 8.191606 11.531817 12.233196 7.951339 9.114176 20 C 3.986079 7.607025 9.482255 4.744695 6.035624 21 C 4.704308 8.679811 10.820055 6.054468 7.004735 22 C 6.078619 9.902056 11.610742 6.935309 7.903236 23 C 6.760621 10.171888 11.196051 6.737124 7.951199 24 C 6.292525 9.279627 9.909391 5.591306 7.112239 25 C 4.975506 7.966987 8.981343 4.462866 6.105888 26 C 5.265184 2.373880 3.622787 2.358839 2.976219 27 C 6.429360 3.622420 2.346923 2.646339 3.596882 28 C 7.599721 4.074801 1.344892 4.030599 4.596145 29 C 7.843527 3.614754 2.351570 4.944255 5.068972 30 C 6.923796 2.342252 3.608209 4.795899 4.647076 31 C 5.599921 1.354613 4.065356 3.685077 3.637960 32 H 8.069554 6.888820 6.622712 4.774635 3.125386 33 H 6.765378 3.343796 4.897555 4.260384 2.133174 34 H 4.126948 4.781706 5.735822 0.974272 3.238944 35 H 2.848862 2.275517 6.230754 3.357466 4.114824 36 H 2.453891 7.229311 10.618128 6.047831 6.865042 37 H 4.432342 8.683910 11.343082 6.555792 7.251160 38 H 6.777315 10.756381 12.649849 7.952135 8.740933 39 H 7.114995 9.724800 9.754072 5.780363 7.444314 40 H 4.914976 7.361391 7.989438 3.627631 5.630250 41 H 6.571641 4.511203 2.587085 2.247791 3.718950 42 H 8.877701 4.500887 2.596534 5.987683 6.030858 43 H 7.363149 2.555101 4.506534 5.765317 5.380518 44 H 4.130726 2.333218 6.146505 3.360561 2.075372 45 H 3.541961 3.867935 6.737305 2.709356 2.045891 46 H 4.208378 4.652258 5.517009 2.615956 5.170092 47 H 3.467314 4.384671 6.609487 3.938421 5.954745 48 H 4.613241 3.474760 4.914421 3.348192 5.237597 6 7 8 9 10 6 N 0.000000 7 N 2.261252 0.000000 8 N 4.473388 6.432119 0.000000 9 N 9.129331 11.227907 7.624317 0.000000 10 C 1.320053 1.359438 5.759814 9.917994 0.000000 11 C 2.203391 1.321521 5.650009 11.284096 2.088248 12 C 2.438269 3.602049 3.345522 9.962319 3.475060 13 C 3.300571 4.376069 2.955616 9.967397 4.273161 14 C 4.630580 5.868256 2.474311 10.036629 5.726875 15 C 5.748365 6.878767 3.182271 10.375221 6.761243 16 C 4.757173 6.436888 1.302956 8.885061 6.016047 17 C 6.083936 8.071713 2.305143 7.760257 7.402012 18 C 5.281093 7.384890 1.379651 6.862053 6.588174 19 C 8.207098 10.361545 6.482068 1.159860 9.080843 20 C 5.645813 7.873253 2.463323 5.387460 6.876705 21 C 6.530833 8.781833 3.726337 4.831196 7.723801 22 C 7.238246 9.493690 4.871040 3.508689 8.325521 23 C 7.162294 9.377823 5.079545 2.595297 8.155227 24 C 6.362726 8.529937 4.247560 3.509279 7.353400 25 C 5.553444 7.738691 2.868497 4.832031 6.673751 26 C 3.993083 4.275918 4.420597 11.308307 4.589752 27 C 4.333109 4.332004 5.187447 11.482034 4.665147 28 C 5.394846 4.861559 6.538508 12.796532 5.475978 29 C 6.088664 5.318886 7.208855 13.881564 6.153379 30 C 5.852535 5.269402 6.681935 13.747392 6.096171 31 C 4.873223 4.766523 5.351257 12.526042 5.363058 32 H 2.099299 2.151366 6.393845 9.638344 1.080837 33 H 3.231553 2.148750 6.124036 12.220353 3.147836 34 H 3.266752 5.016046 1.926168 8.129292 4.389584 35 H 5.106499 6.101085 3.316521 10.930766 6.141741 36 H 6.955689 8.969536 3.347920 7.718613 8.262899 37 H 6.896249 9.101443 4.065810 5.634853 8.114388 38 H 8.056719 10.295939 5.827859 3.491302 9.114020 39 H 6.623815 8.678196 4.887679 3.492306 7.492447 40 H 5.165614 7.236155 2.525497 5.645552 6.256455 41 H 4.125960 4.411790 4.937679 10.681042 4.472475 42 H 7.024686 6.025626 8.283563 14.884057 6.961034 43 H 6.651582 5.946651 7.440736 14.657130 6.869587 44 H 3.262681 3.968808 4.036905 10.875166 4.124944 45 H 2.522460 4.196076 2.737454 9.113507 3.756074 46 H 5.645153 6.910129 3.002182 9.651549 6.643134 47 H 6.656314 7.875500 3.486523 10.576323 7.732341 48 H 6.074698 6.861093 4.184799 11.331511 6.938853 11 12 13 14 15 11 C 0.000000 12 C 2.522698 0.000000 13 C 3.346067 1.553551 0.000000 14 C 4.760580 2.549287 1.563839 0.000000 15 C 5.839180 3.921337 2.560270 1.535519 0.000000 16 C 5.443035 2.968030 2.521201 1.506475 2.487521 17 C 7.220707 4.774824 4.810183 3.917135 4.684000 18 C 6.668251 4.355204 4.256192 3.668878 4.359681 19 C 10.330096 8.891836 8.888911 8.909378 9.277145 20 C 7.372336 5.318682 5.261164 4.931387 5.495111 21 C 8.340872 6.338544 6.491833 6.137525 6.787111 22 C 9.211728 7.410134 7.553886 7.333999 7.902550 23 C 9.215275 7.603561 7.587629 7.528096 7.942564 24 C 8.348269 6.779873 6.569681 6.589198 6.879270 25 C 7.384087 5.594682 5.322129 5.229823 5.568174 26 C 3.218332 2.512413 1.526215 2.538091 3.003513 27 C 3.605832 3.567771 2.533157 3.629247 3.682301 28 C 4.237434 4.702536 3.806446 4.778949 4.684964 29 C 4.539609 5.064376 4.351024 5.133799 5.126157 30 C 4.232405 4.383401 3.849067 4.427620 4.658862 31 C 3.575470 3.107876 2.562988 3.125089 3.625070 32 H 3.131898 4.461711 5.200946 6.636447 7.615776 33 H 1.080479 2.854914 3.538930 4.812995 5.838211 34 H 4.374873 2.655340 1.924548 2.488018 3.075756 35 H 4.872802 2.750106 2.166488 1.092110 2.154489 36 H 8.144652 5.732821 5.869202 4.953806 5.683915 37 H 8.578965 6.487841 6.781060 6.303464 7.067073 38 H 10.039356 8.262422 8.510253 8.263377 8.882951 39 H 8.601932 7.243157 6.914420 7.064456 7.216344 40 H 6.851740 5.129271 4.619266 4.608395 4.789507 41 H 3.912938 3.807885 2.725425 3.871151 3.833112 42 H 5.363089 6.108953 5.433879 6.185452 6.094022 43 H 4.887180 5.066472 4.698353 5.102202 5.371907 44 H 2.733697 1.090368 2.190348 2.807922 4.226857 45 H 3.309034 1.090314 2.180517 2.761938 4.198685 46 H 6.023429 4.220515 2.781783 2.169521 1.092032 47 H 6.795354 4.715402 3.510906 2.171532 1.092349 48 H 5.800493 4.242403 2.824874 2.173985 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431301 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734913 6.613651 5.702197 0.000000 20 C 3.596578 2.537512 1.474679 4.227599 0.000000 21 C 4.716937 3.034770 2.503545 3.719575 1.400251 22 C 5.972921 4.411621 3.775460 2.453538 2.420880 23 C 6.316455 5.202712 4.266767 1.435437 2.792163 24 C 5.538503 4.939352 3.764808 2.453804 2.421015 25 C 4.155888 3.756641 2.486862 3.720117 1.399865 26 C 3.866624 6.243101 5.748573 10.259017 6.749641 27 C 4.882200 7.240907 6.555022 10.498593 7.364183 28 C 6.137872 8.534769 7.909059 11.834455 8.745705 29 C 6.585724 8.991385 8.551372 12.879961 9.539349 30 C 5.874168 8.214084 7.955345 12.694257 9.079965 31 C 4.527765 6.848257 6.598218 11.451500 7.747364 32 H 6.812204 8.021400 7.119145 8.896449 7.199113 33 H 5.697739 7.608999 7.193409 11.235149 8.049785 34 H 2.452972 4.195261 3.175504 7.072147 3.772362 35 H 2.120052 4.267310 4.329125 9.790092 5.699102 36 H 3.489702 1.079779 2.208779 6.611374 2.940067 37 H 4.822891 2.753557 2.729222 4.584728 2.161140 38 H 6.859519 5.077112 4.648607 2.675356 3.403672 39 H 6.179950 5.875691 4.633390 2.675780 3.403983 40 H 3.778682 4.023033 2.686521 4.593614 2.150939 41 H 4.904121 7.143513 6.283577 9.740697 6.905677 42 H 7.650914 10.059195 9.629216 13.898622 10.611251 43 H 6.517766 8.773152 8.654867 13.585998 9.854562 44 H 3.356304 5.095613 4.951218 9.788057 6.059492 45 H 2.579472 3.930813 3.509001 8.030059 4.423363 46 H 2.771834 4.805849 4.202433 8.590545 5.102885 47 H 2.697425 4.501076 4.416702 9.468434 5.611659 48 H 3.440355 5.716487 5.412503 10.249720 6.538496 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407632 1.399689 0.000000 24 C 2.789242 2.426713 1.399145 0.000000 25 C 2.414400 2.789163 2.407570 1.386121 0.000000 26 C 8.005927 9.042526 8.998227 7.904946 6.702741 27 C 8.679013 9.581313 9.337889 8.132107 7.056902 28 C 10.062211 10.964617 10.698413 9.472485 8.421692 29 C 10.818393 11.820485 11.681153 10.510690 9.378399 30 C 10.293823 11.396457 11.419713 10.343353 9.121442 31 C 8.937326 10.064394 10.147827 9.122100 7.867786 32 H 7.957358 8.391046 8.115358 7.366494 6.878144 33 H 9.046907 10.005312 10.067732 9.183019 8.135529 34 H 5.091760 5.978436 5.818418 4.709345 3.526930 35 H 6.793397 8.061491 8.385749 7.534720 6.162467 36 H 2.942628 4.261967 5.272388 5.281503 4.281310 37 H 1.084397 2.133396 3.385686 3.873404 3.401984 38 H 2.146843 1.083861 2.157583 3.408490 3.872999 39 H 3.873216 3.408599 2.157025 1.083982 2.147637 40 H 3.395692 3.872715 3.390750 2.142442 1.083569 41 H 8.239196 9.026569 8.651208 7.392680 6.419313 42 H 11.896396 12.887344 12.720007 11.529898 10.419534 43 H 11.021418 12.176223 12.282835 11.252813 9.998163 44 H 6.996804 8.149175 8.469568 7.717669 6.493484 45 H 5.341677 6.429151 6.724733 6.024372 4.851606 46 H 6.461627 7.448773 7.319146 6.159479 4.927998 47 H 6.816991 7.974555 8.117434 7.144953 5.828590 48 H 7.844120 8.946261 8.938103 7.824715 6.542631 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385308 0.000000 29 C 2.825211 2.428905 1.384950 0.000000 30 C 2.443018 2.785969 2.380733 1.390395 0.000000 31 C 1.394882 2.378964 2.720501 2.394067 1.384311 32 H 5.559881 5.492918 6.270381 7.037746 7.091167 33 H 3.049812 3.543574 3.918353 3.899822 3.445943 34 H 3.196774 3.609155 4.993496 5.876992 5.634937 35 H 2.758437 4.040128 4.998657 5.055715 4.099489 36 H 7.296750 8.316099 9.604928 10.031176 9.209395 37 H 8.304589 9.118385 10.487204 11.129007 10.480108 38 H 10.013847 10.597449 11.981633 12.807369 12.337620 39 H 8.132032 8.174759 9.462088 10.593094 10.567380 40 H 5.898337 6.137703 7.480759 8.486364 8.320426 41 H 2.146038 1.081635 2.145994 3.402903 3.867498 42 H 3.908191 3.404880 2.147696 1.083162 2.162225 43 H 3.410125 3.868863 3.377267 2.162203 1.083386 44 H 2.752667 3.992910 4.928461 4.987711 4.059025 45 H 3.461357 4.469140 5.690058 6.121638 5.430972 46 H 3.332383 3.678385 4.770632 5.476104 5.248285 47 H 4.010178 4.742976 5.666709 5.989942 5.425524 48 H 2.668765 3.205869 3.956657 4.270922 3.875610 31 32 33 34 35 31 C 0.000000 32 H 6.399920 0.000000 33 H 2.983857 4.162719 0.000000 34 H 4.434772 5.025425 4.939853 0.000000 35 H 2.823852 7.125701 4.717981 3.490896 0.000000 36 H 7.845915 8.835476 8.537814 5.235494 5.212382 37 H 9.101449 8.415083 9.218518 5.622231 6.806294 38 H 10.990919 9.137521 10.837036 6.999157 8.928259 39 H 9.422595 7.414429 9.463254 4.995997 8.072218 40 H 7.124784 6.525211 7.563354 2.752403 5.623881 41 H 3.367023 5.154896 4.126590 3.169576 4.522616 42 H 3.386797 7.796172 4.661814 6.930408 6.062998 43 H 2.135605 7.883698 3.961754 6.556507 4.572197 44 H 2.821661 5.161006 2.696210 3.633702 2.562696 45 H 4.113846 4.605365 3.796709 2.539878 3.070380 46 H 4.258942 7.389863 6.180154 2.647774 3.061399 47 H 4.432691 8.586522 6.758226 3.888948 2.512486 48 H 3.076768 7.833425 5.640788 3.742833 2.474004 36 37 38 39 40 36 H 0.000000 37 H 2.336592 0.000000 38 H 4.726878 2.457372 0.000000 39 H 6.291863 4.957345 4.303481 0.000000 40 H 4.747496 4.298107 4.956559 2.472109 0.000000 41 H 8.219249 8.790075 10.065018 7.332844 5.455408 42 H 11.095102 12.212078 13.878734 11.571536 9.507796 43 H 9.719415 11.124007 13.085619 11.529232 9.238669 44 H 5.985701 7.000161 8.945364 8.242395 6.075966 45 H 4.836331 5.447349 7.241156 6.598951 4.561333 46 H 5.816709 6.899123 8.475712 6.380724 4.040648 47 H 5.393044 7.007415 8.908374 7.555954 5.157774 48 H 6.714304 8.125833 9.936758 8.085749 5.700206 41 42 43 44 45 41 H 0.000000 42 H 4.287896 0.000000 43 H 4.950476 2.518484 0.000000 44 H 4.475734 5.984659 4.538814 0.000000 45 H 4.538512 7.176802 6.087528 1.771955 0.000000 46 H 3.517969 6.435981 6.082727 4.762082 4.411324 47 H 4.911823 6.909396 6.005967 4.906907 4.853047 48 H 3.563857 5.172155 4.573812 4.424154 4.756290 46 47 48 46 H 0.000000 47 H 1.775957 0.000000 48 H 1.774636 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319121 0.0729721 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 3126.4743390170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4318828165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.001173 0.000245 -0.000303 Rot= 1.000000 -0.000010 -0.000009 0.000030 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3648 3576. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3656 3596. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000023 0.000001871 0.000002336 2 9 0.000000096 0.000001924 0.000001377 3 9 -0.000001326 -0.000000678 -0.000000084 4 8 0.000001658 0.000002105 -0.000003540 5 7 0.000004724 0.000004154 0.000001332 6 7 -0.000000747 -0.000005796 0.000001035 7 7 0.000000321 -0.000000822 -0.000001825 8 7 -0.000001056 0.000001220 0.000002539 9 7 -0.000001193 -0.000003687 -0.000002655 10 6 0.000000805 -0.000000705 -0.000000628 11 6 0.000000320 -0.000001833 -0.000002898 12 6 0.000002990 0.000001520 -0.000000057 13 6 -0.000001194 -0.000003928 0.000000251 14 6 0.000000312 0.000001541 -0.000001665 15 6 -0.000002991 0.000001317 -0.000000358 16 6 0.000001109 -0.000000457 0.000001526 17 6 -0.000000100 0.000000050 0.000001796 18 6 0.000000484 -0.000001336 -0.000001996 19 6 0.000002087 -0.000000809 -0.000002826 20 6 0.000000165 0.000000228 -0.000000112 21 6 -0.000001585 -0.000000285 -0.000001458 22 6 -0.000000379 -0.000002831 -0.000000015 23 6 0.000000580 -0.000001697 -0.000000022 24 6 -0.000000717 -0.000003022 -0.000001082 25 6 -0.000002253 -0.000000175 -0.000000131 26 6 0.000000902 0.000001265 0.000000679 27 6 -0.000000527 -0.000000319 -0.000001418 28 6 -0.000002808 0.000000856 -0.000000991 29 6 0.000000387 -0.000000148 0.000001337 30 6 -0.000000140 0.000001097 0.000000499 31 6 0.000000404 0.000002213 -0.000000302 32 1 0.000002603 -0.000003047 -0.000000791 33 1 0.000002538 0.000000111 0.000001712 34 1 -0.000001452 -0.000000507 0.000001334 35 1 -0.000000209 0.000002984 0.000002033 36 1 0.000000376 0.000002241 0.000001624 37 1 0.000001308 0.000001155 0.000000099 38 1 0.000001116 -0.000000715 -0.000000122 39 1 -0.000000975 -0.000002014 -0.000001630 40 1 -0.000000676 -0.000000709 -0.000000837 41 1 -0.000001155 -0.000000112 -0.000000351 42 1 -0.000001145 0.000000596 0.000000529 43 1 -0.000000383 0.000001807 0.000001356 44 1 0.000002174 0.000000412 0.000001512 45 1 0.000000268 -0.000000204 0.000000212 46 1 -0.000001265 0.000000601 0.000000551 47 1 -0.000001675 0.000002902 0.000001036 48 1 -0.000001754 0.000001667 0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005796 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004000 RMS 0.000000894 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 DE= -3.27D-07 DEPred=-3.27D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 4.78D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00055 0.00194 0.00286 0.00412 0.00524 Eigenvalues --- 0.00581 0.00733 0.00808 0.00922 0.01078 Eigenvalues --- 0.01458 0.01598 0.01624 0.01777 0.01825 Eigenvalues --- 0.01913 0.01981 0.02012 0.02070 0.02118 Eigenvalues --- 0.02137 0.02195 0.02272 0.02303 0.02403 Eigenvalues --- 0.02486 0.02536 0.02596 0.02618 0.02784 Eigenvalues --- 0.03020 0.03233 0.03467 0.03772 0.04353 Eigenvalues --- 0.04510 0.04864 0.04981 0.05027 0.05178 Eigenvalues --- 0.05492 0.05555 0.05831 0.06464 0.06952 Eigenvalues --- 0.07505 0.07922 0.08017 0.08400 0.10164 Eigenvalues --- 0.11538 0.11732 0.12430 0.13092 0.13351 Eigenvalues --- 0.13624 0.13890 0.14307 0.14757 0.14938 Eigenvalues --- 0.15049 0.15652 0.15738 0.15897 0.15955 Eigenvalues --- 0.17406 0.17634 0.18035 0.18278 0.18945 Eigenvalues --- 0.19772 0.20637 0.20785 0.21145 0.21748 Eigenvalues --- 0.21881 0.22221 0.22627 0.23016 0.23288 Eigenvalues --- 0.23423 0.24354 0.24471 0.25663 0.26215 Eigenvalues --- 0.26743 0.27719 0.28264 0.28518 0.29253 Eigenvalues --- 0.30405 0.30629 0.31718 0.32925 0.33256 Eigenvalues --- 0.33441 0.33946 0.34274 0.34440 0.34658 Eigenvalues --- 0.34923 0.35263 0.35485 0.35545 0.35649 Eigenvalues --- 0.35682 0.35802 0.35942 0.36011 0.36089 Eigenvalues --- 0.36355 0.37357 0.37492 0.38354 0.39261 Eigenvalues --- 0.40425 0.40868 0.41900 0.42193 0.42886 Eigenvalues --- 0.43687 0.44304 0.44959 0.46385 0.47241 Eigenvalues --- 0.47813 0.48455 0.49018 0.49330 0.49790 Eigenvalues --- 0.50686 0.51054 0.51658 0.53114 0.57512 Eigenvalues --- 0.59040 0.63145 1.24297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 263 262 261 260 259 RFO step: Lambda=-4.13840092D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.36447 0.00408 0.04762 0.02679 0.55703 Iteration 1 RMS(Cart)= 0.00011642 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 3.27537 0.00000 0.00000 -0.00001 -0.00001 3.27536 R2 3.24657 0.00000 0.00000 0.00000 0.00001 3.24657 R3 2.55985 0.00000 0.00000 0.00001 0.00001 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 -0.00001 -0.00001 2.65407 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 -0.00001 -0.00001 2.55558 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73570 0.00000 -0.00001 0.00000 0.00000 2.73570 R10 2.49454 0.00000 0.00000 0.00000 0.00001 2.49454 R11 2.56897 0.00000 0.00000 -0.00001 -0.00001 2.56896 R12 2.49731 0.00000 0.00000 0.00001 0.00001 2.49732 R13 2.46223 0.00000 0.00000 0.00001 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00001 0.00001 2.60717 R15 2.19182 0.00000 0.00000 0.00001 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00001 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00002 0.00002 2.93581 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95523 0.00000 -0.00001 -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 2.84682 0.00000 0.00001 0.00000 0.00000 2.84683 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00001 -0.00001 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 -0.00001 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00001 0.00001 2.71259 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 -0.00002 -0.00002 2.64534 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00001 0.00001 2.64401 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61718 0.00000 0.00000 -0.00001 -0.00001 2.61716 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61597 0.00000 0.00000 0.00001 0.00001 2.61598 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00001 0.00000 0.00001 1.56333 A2 1.86063 0.00000 -0.00001 0.00000 -0.00001 1.86062 A3 1.91279 0.00000 0.00001 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00001 0.00000 2.11301 A5 2.25553 0.00000 0.00000 -0.00001 -0.00001 2.25551 A6 1.78839 0.00000 -0.00001 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 -0.00001 -0.00001 1.78571 A8 1.95766 0.00000 0.00000 0.00000 0.00001 1.95767 A9 2.00893 0.00000 0.00000 0.00001 0.00001 2.00893 A10 2.12277 0.00000 0.00000 -0.00001 -0.00001 2.12276 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00001 -0.00002 -0.00001 2.14436 A14 2.20985 0.00000 -0.00001 0.00001 0.00001 2.20986 A15 1.95449 0.00000 0.00000 -0.00001 -0.00001 1.95448 A16 1.90063 0.00000 0.00000 -0.00002 -0.00002 1.90062 A17 1.86028 0.00000 0.00001 0.00001 0.00002 1.86029 A18 1.93134 0.00000 0.00000 0.00001 0.00001 1.93135 A19 1.91788 0.00000 -0.00001 0.00000 -0.00001 1.91787 A20 1.89709 0.00000 0.00000 0.00001 0.00000 1.89710 A21 1.91353 0.00000 0.00001 -0.00001 -0.00001 1.91352 A22 1.92944 0.00000 0.00001 0.00001 0.00002 1.92945 A23 1.86965 0.00000 -0.00001 0.00001 0.00000 1.86965 A24 1.91502 0.00000 -0.00001 -0.00002 -0.00003 1.91499 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92753 0.00000 0.00000 0.00002 0.00002 1.92755 A27 1.94412 0.00000 0.00000 0.00002 0.00002 1.94414 A28 1.92662 0.00000 0.00001 0.00002 0.00003 1.92665 A29 1.88491 0.00000 0.00000 -0.00002 -0.00003 1.88488 A30 1.91484 0.00000 0.00000 -0.00003 -0.00003 1.91481 A31 1.90221 0.00000 0.00000 0.00000 0.00000 1.90221 A32 1.88996 0.00000 -0.00001 0.00002 0.00001 1.88997 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92531 0.00000 0.00000 -0.00001 -0.00001 1.92530 A35 1.92877 0.00000 0.00000 -0.00001 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00001 0.00001 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 -0.00001 0.00000 -0.00001 1.98477 A40 2.14640 0.00000 0.00001 0.00001 0.00002 2.14642 A41 2.15191 0.00000 0.00000 -0.00001 -0.00001 2.15190 A42 1.92595 0.00000 -0.00001 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00001 -0.00002 -0.00002 2.10971 A44 2.24729 0.00000 0.00000 0.00002 0.00002 2.24731 A45 1.99294 0.00000 0.00000 -0.00001 -0.00001 1.99294 A46 2.08176 0.00000 0.00000 -0.00001 -0.00001 2.08174 A47 2.20844 0.00000 0.00000 0.00002 0.00002 2.20846 A48 2.11336 0.00000 0.00000 0.00002 0.00002 2.11337 A49 2.09044 0.00000 0.00000 -0.00002 -0.00002 2.09042 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00001 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 -0.00001 2.10029 A53 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 -0.00001 -0.00001 2.08793 A55 2.09921 0.00000 0.00000 0.00000 0.00001 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09183 0.00000 0.00001 0.00003 0.00004 2.09188 A58 2.09287 0.00000 -0.00001 -0.00003 -0.00004 2.09282 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 -0.00001 0.00000 2.08787 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09573 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00001 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00001 2.08527 A65 2.09157 0.00000 0.00000 -0.00001 -0.00001 2.09156 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13975 0.00000 0.00000 0.00001 0.00001 2.13976 A68 2.04377 0.00000 0.00000 -0.00001 -0.00001 2.04376 A69 2.09303 0.00000 0.00000 0.00001 0.00001 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A72 2.06890 0.00000 0.00000 -0.00001 -0.00001 2.06889 A73 2.07603 0.00000 0.00000 0.00001 0.00001 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00001 0.00001 2.10256 A77 2.11863 0.00000 0.00000 -0.00001 -0.00001 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11827 0.00000 0.00000 -0.00001 -0.00001 2.11827 A80 2.08328 0.00000 0.00000 0.00001 0.00001 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08376 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00001 0.00002 0.00003 3.14153 A85 3.14186 0.00000 0.00002 -0.00001 0.00001 3.14187 D1 0.00026 0.00000 -0.00001 0.00001 0.00001 0.00027 D2 3.12763 0.00000 0.00000 -0.00005 -0.00005 3.12758 D3 0.00807 0.00000 0.00001 -0.00001 0.00000 0.00807 D4 -3.11307 0.00000 -0.00002 -0.00001 -0.00003 -3.11309 D5 1.26450 0.00000 -0.00001 0.00004 0.00003 1.26453 D6 -0.84895 0.00000 -0.00001 0.00007 0.00006 -0.84888 D7 -2.94996 0.00000 -0.00001 0.00003 0.00003 -2.94994 D8 0.00506 0.00000 0.00001 0.00002 0.00003 0.00509 D9 3.08672 0.00000 -0.00002 -0.00003 -0.00005 3.08667 D10 -0.00607 0.00000 -0.00001 0.00001 0.00000 -0.00607 D11 -3.14015 0.00000 0.00001 -0.00001 0.00000 -3.14015 D12 -3.08137 0.00000 0.00002 0.00006 0.00008 -3.08129 D13 0.06773 0.00000 0.00004 0.00004 0.00008 0.06782 D14 -1.58265 0.00000 0.00003 0.00009 0.00012 -1.58254 D15 2.55891 0.00000 0.00002 0.00010 0.00012 2.55903 D16 0.51520 0.00000 0.00002 0.00009 0.00012 0.51532 D17 1.48602 0.00000 -0.00001 0.00003 0.00002 1.48604 D18 -0.65561 0.00000 -0.00001 0.00004 0.00003 -0.65558 D19 -2.69931 0.00000 -0.00001 0.00003 0.00002 -2.69929 D20 -0.00261 0.00000 -0.00001 -0.00004 -0.00004 -0.00265 D21 3.13199 0.00000 0.00001 -0.00001 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00004 0.00004 -0.00082 D23 -3.13533 0.00000 -0.00001 0.00001 0.00000 -3.13533 D24 0.00411 0.00000 0.00001 -0.00003 -0.00002 0.00409 D25 3.13784 0.00000 -0.00001 -0.00001 -0.00002 3.13782 D26 -0.00853 0.00000 0.00000 -0.00001 -0.00001 -0.00854 D27 -3.13585 0.00000 0.00000 0.00005 0.00005 -3.13580 D28 0.01516 0.00000 0.00000 0.00001 0.00001 0.01517 D29 -3.13631 0.00000 0.00001 0.00001 0.00002 -3.13629 D30 0.95273 0.00000 -0.00001 0.00009 0.00008 0.95281 D31 3.07485 0.00000 0.00000 0.00008 0.00008 3.07493 D32 -1.09202 0.00000 0.00000 0.00009 0.00008 -1.09194 D33 3.07682 0.00000 -0.00001 0.00006 0.00006 3.07688 D34 -1.08424 0.00000 0.00000 0.00006 0.00006 -1.08418 D35 1.03207 0.00000 0.00000 0.00007 0.00006 1.03213 D36 -1.11120 0.00000 -0.00001 0.00008 0.00007 -1.11113 D37 1.01092 0.00000 0.00000 0.00007 0.00007 1.01099 D38 3.12723 0.00000 -0.00001 0.00008 0.00007 3.12731 D39 -1.04229 0.00000 -0.00002 0.00001 -0.00001 -1.04230 D40 1.08949 0.00000 -0.00002 0.00000 -0.00002 1.08948 D41 -3.13055 0.00000 -0.00003 0.00002 -0.00001 -3.13056 D42 3.12834 0.00000 -0.00003 0.00004 0.00001 3.12834 D43 -1.02306 0.00000 -0.00003 0.00003 0.00000 -1.02306 D44 1.04008 0.00000 -0.00003 0.00004 0.00001 1.04009 D45 1.02376 0.00000 -0.00002 0.00004 0.00002 1.02378 D46 -3.12764 0.00000 -0.00002 0.00003 0.00001 -3.12763 D47 -1.06450 0.00000 -0.00003 0.00005 0.00002 -1.06448 D48 -0.02878 0.00000 0.00000 -0.00004 -0.00004 -0.02882 D49 -3.13848 0.00000 -0.00002 0.00001 -0.00001 -3.13849 D50 2.04346 0.00000 0.00001 -0.00005 -0.00005 2.04341 D51 -1.06624 0.00000 -0.00002 0.00000 -0.00002 -1.06626 D52 -2.13102 0.00000 -0.00001 -0.00006 -0.00007 -2.13109 D53 1.04247 0.00000 -0.00003 -0.00002 -0.00005 1.04243 D54 1.00702 0.00000 0.00003 0.00007 0.00010 1.00712 D55 3.10349 0.00000 0.00003 0.00006 0.00010 3.10358 D56 -1.08920 0.00000 0.00003 0.00006 0.00009 -1.08910 D57 -1.13156 0.00000 0.00002 0.00005 0.00007 -1.13148 D58 0.96491 0.00000 0.00002 0.00005 0.00007 0.96498 D59 3.05541 0.00000 0.00002 0.00004 0.00006 3.05548 D60 3.08499 0.00000 0.00003 0.00005 0.00008 3.08507 D61 -1.10173 0.00000 0.00003 0.00004 0.00008 -1.10165 D62 0.98877 0.00000 0.00003 0.00004 0.00007 0.98885 D63 2.36963 0.00000 0.00003 0.00000 0.00003 2.36966 D64 -0.78755 0.00000 0.00003 -0.00007 -0.00003 -0.78758 D65 -1.76463 0.00000 0.00004 0.00002 0.00005 -1.76458 D66 1.36138 0.00000 0.00004 -0.00005 -0.00001 1.36137 D67 0.30958 0.00000 0.00004 0.00001 0.00004 0.30962 D68 -2.84760 0.00000 0.00004 -0.00006 -0.00002 -2.84762 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01467 D70 3.13766 0.00000 -0.00002 0.00000 -0.00002 3.13764 D71 3.10441 0.00000 0.00002 0.00000 0.00002 3.10444 D72 -0.02645 0.00000 0.00001 0.00000 0.00001 -0.02644 D73 2.83200 0.00000 -0.00004 -0.00004 -0.00008 2.83192 D74 -0.30739 0.00000 -0.00003 0.00001 -0.00002 -0.30741 D75 -0.32081 0.00000 -0.00002 -0.00004 -0.00006 -0.32088 D76 2.82298 0.00000 -0.00002 0.00002 0.00000 2.82298 D77 3.13258 0.00000 0.00001 0.00005 0.00006 3.13264 D78 -0.02752 0.00000 -0.00001 0.00005 0.00004 -0.02749 D79 -0.01121 0.00000 0.00001 -0.00001 0.00000 -0.01121 D80 3.11188 0.00000 -0.00002 -0.00001 -0.00002 3.11185 D81 -3.13622 0.00000 -0.00001 -0.00004 -0.00005 -3.13627 D82 -0.00115 0.00000 0.00000 -0.00003 -0.00003 -0.00118 D83 0.00754 0.00000 -0.00001 0.00002 0.00001 0.00755 D84 -3.14058 0.00000 0.00000 0.00003 0.00003 -3.14055 D85 0.00727 0.00000 0.00000 -0.00002 -0.00001 0.00726 D86 3.13923 0.00000 -0.00002 0.00001 -0.00001 3.13922 D87 -3.11606 0.00000 0.00003 -0.00002 0.00001 -3.11605 D88 0.01589 0.00000 0.00000 0.00001 0.00002 0.01591 D89 3.13799 0.00000 -0.00003 -0.00001 -0.00003 3.13796 D90 0.00042 0.00000 -0.00002 0.00004 0.00002 0.00044 D91 0.00602 0.00000 0.00000 -0.00003 -0.00004 0.00598 D92 -3.13156 0.00000 0.00000 0.00001 0.00001 -3.13155 D93 3.14158 0.00000 0.00003 0.00001 0.00004 -3.14156 D94 0.00318 0.00000 0.00001 0.00000 0.00001 0.00319 D95 -0.00403 0.00000 0.00002 -0.00004 -0.00001 -0.00404 D96 3.14075 0.00000 0.00000 -0.00005 -0.00004 3.14071 D97 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D98 -3.13505 0.00000 -0.00002 0.00000 -0.00002 -3.13507 D99 3.13839 0.00000 0.00001 0.00002 0.00003 3.13842 D100 0.00335 0.00000 0.00000 0.00001 0.00001 0.00335 D101 -3.10964 0.00000 -0.00002 0.00000 -0.00002 -3.10966 D102 0.02723 0.00000 -0.00003 0.00003 0.00000 0.02723 D103 0.00177 0.00000 0.00001 -0.00005 -0.00004 0.00172 D104 3.13864 0.00000 0.00000 -0.00002 -0.00002 3.13862 D105 -0.02215 0.00000 0.00002 0.00001 0.00003 -0.02212 D106 3.10870 0.00000 0.00001 0.00002 0.00003 3.10873 D107 -3.13280 0.00000 0.00000 0.00006 0.00006 -3.13275 D108 -0.00195 0.00000 -0.00001 0.00006 0.00005 -0.00190 D109 3.13917 0.00000 0.00000 0.00002 0.00001 3.13918 D110 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00042 D111 0.00233 0.00000 0.00001 -0.00001 -0.00001 0.00233 D112 -3.13727 0.00000 0.00001 -0.00002 -0.00001 -3.13728 D113 -3.14043 0.00000 0.00000 0.00001 0.00001 -3.14042 D114 0.00062 0.00000 0.00001 0.00001 0.00001 0.00063 D115 -0.00083 0.00000 -0.00001 0.00002 0.00002 -0.00082 D116 3.14021 0.00000 0.00000 0.00002 0.00002 3.14023 D117 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D118 3.14116 0.00000 0.00001 0.00000 0.00001 3.14117 D119 -3.14035 0.00000 0.00000 -0.00001 -0.00001 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00001 0.00012 D121 3.13176 0.00000 0.00000 -0.00003 -0.00003 3.13173 D122 0.00072 0.00000 0.00000 -0.00003 -0.00003 0.00069 D123 -0.00873 0.00000 -0.00001 -0.00004 -0.00005 -0.00878 D124 -3.13977 0.00000 0.00000 -0.00004 -0.00004 -3.13981 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000692 0.000006 NO RMS Displacement 0.000116 0.000004 NO Predicted change in Energy=-7.593143D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992918 7.927887 6.677317 2 9 0 -2.006866 10.812474 2.835696 3 9 0 2.412208 9.469422 0.000031 4 8 0 1.073007 8.393439 4.471337 5 7 0 1.117293 11.169811 5.084384 6 7 0 2.151984 10.906652 5.914460 7 7 0 2.699519 12.551096 4.462120 8 7 0 -0.511461 7.358180 6.486266 9 7 0 3.789785 4.281516 11.978324 10 6 0 3.071604 11.759521 5.502804 11 6 0 1.463892 12.145518 4.227255 12 6 0 -0.104809 10.396188 5.145397 13 6 0 -0.064432 9.169065 4.193508 14 6 0 -1.365180 8.319552 4.372234 15 6 0 -1.373807 7.104319 3.433647 16 6 0 -1.499427 7.859427 5.800427 17 6 0 -2.209337 7.235738 8.040583 18 6 0 -0.891040 7.007081 7.765366 19 6 0 2.997776 4.743908 11.268256 20 6 0 0.109563 6.428836 8.681391 21 6 0 -0.108448 6.398332 10.064231 22 6 0 0.832775 5.843430 10.916329 23 6 0 2.017391 5.315892 10.389523 24 6 0 2.251106 5.348639 9.010419 25 6 0 1.300415 5.902383 8.167276 26 6 0 0.062554 9.652422 2.751436 27 6 0 1.188094 9.325486 1.997242 28 6 0 1.313410 9.799695 0.701671 29 6 0 0.353126 10.600287 0.105875 30 6 0 -0.775420 10.932631 0.846906 31 6 0 -0.899127 10.457817 2.141348 32 1 0 4.042764 11.816859 5.973726 33 1 0 0.794244 12.524942 3.468937 34 1 0 0.904573 7.946416 5.320459 35 1 0 -2.219735 8.957184 4.135871 36 1 0 -2.757893 7.022139 8.945783 37 1 0 -1.011576 6.825508 10.485889 38 1 0 0.658231 5.825277 11.985887 39 1 0 3.169781 4.940097 8.605268 40 1 0 1.475195 5.924048 7.098117 41 1 0 1.961379 8.705435 2.430254 42 1 0 0.485642 10.953805 -0.909358 43 1 0 -1.558723 11.555909 0.432554 44 1 0 -0.946174 11.045195 4.900870 45 1 0 -0.210094 10.061480 6.177709 46 1 0 -0.494716 6.482308 3.614842 47 1 0 -2.270490 6.503065 3.600026 48 1 0 -1.365002 7.426697 2.390065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904202 0.000000 3 F 8.727994 5.419686 0.000000 4 O 4.649176 4.244133 4.789966 0.000000 5 N 5.471869 3.865832 5.515322 2.843594 0.000000 6 N 5.993748 5.175296 6.092111 3.092416 1.352355 7 N 7.660613 5.274288 5.430424 4.464497 2.190570 8 N 2.553173 5.243571 7.421349 2.764460 4.375687 9 N 9.348890 12.642872 13.125989 8.980181 10.105307 10 C 7.269067 5.813882 5.996655 4.048311 2.083786 11 C 6.607146 3.969837 5.092172 3.780273 1.344175 12 C 4.096396 3.020900 5.802505 2.419217 1.447670 13 C 4.035574 2.884007 4.879469 1.404476 2.488598 14 C 2.848919 2.997894 5.891267 2.441319 3.846272 15 C 3.717685 3.809031 5.631815 2.953901 5.045665 16 C 1.733245 4.215164 7.178967 2.944328 4.280021 17 C 1.718012 6.318615 9.539314 4.985336 5.939909 18 C 2.539611 6.326748 8.790620 4.078002 5.343163 19 C 8.191633 11.531782 12.232999 7.951221 9.114204 20 C 3.986083 7.607082 9.482265 4.744728 6.035795 21 C 4.704348 8.679882 10.820047 6.054482 7.004879 22 C 6.078660 9.902100 11.610684 6.935285 7.903346 23 C 6.760635 10.171891 11.195948 6.737068 7.951292 24 C 6.292509 9.279602 9.909283 5.591242 7.112336 25 C 4.975475 7.966985 8.981300 4.462851 6.106026 26 C 5.265214 2.373883 3.622788 2.358837 2.976170 27 C 6.429405 3.622417 2.346918 2.646337 3.596802 28 C 7.599768 4.074802 1.344893 4.030599 4.596069 29 C 7.843569 3.614762 2.351570 4.944255 5.068911 30 C 6.923835 2.342260 3.608206 4.795903 4.647025 31 C 5.599958 1.354617 4.065354 3.685081 3.637904 32 H 8.069695 6.888690 6.622252 4.774561 3.125377 33 H 6.765295 3.343614 4.897686 4.260497 2.133169 34 H 4.126966 4.781717 5.735806 0.974273 3.239021 35 H 2.848897 2.275493 6.230767 3.357454 4.114749 36 H 2.453885 7.229373 10.618174 6.047886 6.865177 37 H 4.432400 8.684005 11.343094 6.555816 7.251297 38 H 6.777372 10.756434 12.649782 7.952104 8.741026 39 H 7.114966 9.724734 9.753912 5.780261 7.444371 40 H 4.914924 7.361364 7.989399 3.627619 5.630385 41 H 6.571696 4.511204 2.587066 2.247791 3.718875 42 H 8.877736 4.500888 2.596544 5.987683 6.030803 43 H 7.363187 2.555116 4.506528 5.765326 5.380488 44 H 4.130682 2.333275 6.146546 3.360566 2.075357 45 H 3.542024 3.868001 6.737263 2.709320 2.045902 46 H 4.208262 4.652311 5.517238 2.616058 5.170184 47 H 3.467238 4.384598 6.609607 3.938486 5.954738 48 H 4.613224 3.474775 4.914500 3.348160 5.237561 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473539 6.432257 0.000000 9 N 9.129362 11.227999 7.624256 0.000000 10 C 1.320056 1.359434 5.759979 9.918100 0.000000 11 C 2.203389 1.321525 5.650111 11.284120 2.088242 12 C 2.438267 3.602048 3.345562 9.962227 3.475057 13 C 3.300513 4.376038 2.955651 9.967270 4.273107 14 C 4.630550 5.868204 2.474309 10.036534 5.726834 15 C 5.748337 6.878744 3.182227 10.375086 6.761213 16 C 4.757245 6.436922 1.302958 8.885022 6.016115 17 C 6.084171 8.071883 2.305141 7.760328 7.402249 18 C 5.281336 7.385097 1.379655 6.862058 6.588432 19 C 8.207186 10.361690 6.482021 1.159863 9.081009 20 C 5.646080 7.873511 2.463316 5.387465 6.877013 21 C 6.531087 8.782074 3.726334 4.831240 7.724099 22 C 7.238455 9.493910 4.871027 3.508748 8.325788 23 C 7.162465 9.378037 5.079513 2.595304 8.155474 24 C 6.362884 8.530151 4.247515 3.509237 7.353638 25 C 5.553653 7.738931 2.868456 4.832004 6.674024 26 C 3.992935 4.275784 4.420633 11.308154 4.589583 27 C 4.332870 4.331810 5.187496 11.481830 4.664879 28 C 5.394602 4.861325 6.538553 12.796313 5.475677 29 C 6.088465 5.318654 7.208893 13.881373 6.153112 30 C 5.852391 5.269193 6.681972 13.747251 6.095960 31 C 4.873100 4.766345 5.351294 12.525921 5.362884 32 H 2.099295 2.151364 6.394019 9.638495 1.080837 33 H 3.231549 2.148760 6.124097 12.220352 3.147833 34 H 3.266783 5.016139 1.926209 8.129151 4.389652 35 H 5.106441 6.100959 3.316530 10.930703 6.141651 36 H 6.955950 8.969723 3.347925 7.718770 8.263167 37 H 6.896507 9.101668 4.065813 5.634921 8.114677 38 H 8.056916 10.296143 5.827847 3.491402 9.114274 39 H 6.623906 8.678371 4.887621 3.492226 7.492628 40 H 5.165794 7.236381 2.525450 5.645499 6.256700 41 H 4.125697 4.411624 4.937739 10.680813 4.472203 42 H 7.024487 6.025393 8.283597 14.883855 6.960761 43 H 6.651479 5.946462 7.440773 14.657016 6.869411 44 H 3.262690 3.968793 4.036896 10.875064 4.124940 45 H 2.522505 4.196103 2.737491 9.113405 3.756113 46 H 5.645182 6.910224 3.002084 9.651335 6.643193 47 H 6.656310 7.875460 3.486515 10.576298 7.732326 48 H 6.074590 6.860992 4.184745 11.331315 6.938731 11 12 13 14 15 11 C 0.000000 12 C 2.522690 0.000000 13 C 3.346070 1.553562 0.000000 14 C 4.760534 2.549261 1.563829 0.000000 15 C 5.839181 3.921332 2.560279 1.535517 0.000000 16 C 5.443042 2.968026 2.521220 1.506477 2.487492 17 C 7.220806 4.774891 4.810235 3.917147 4.683935 18 C 6.668394 4.355278 4.256246 3.668888 4.359623 19 C 10.330166 8.891777 8.888824 8.909306 9.277035 20 C 7.372516 5.318749 5.261199 4.931380 5.495041 21 C 8.341025 6.338595 6.491863 6.137532 6.787061 22 C 9.211859 7.410150 7.553883 7.333987 7.902492 23 C 9.215406 7.603552 7.587591 7.528050 7.942475 24 C 8.348408 6.779858 6.569627 6.589128 6.879156 25 C 7.384255 5.594702 5.322109 5.229766 5.568066 26 C 3.218279 2.512419 1.526215 2.538100 3.003560 27 C 3.605773 3.567756 2.533155 3.629284 3.682415 28 C 4.237366 4.702536 3.806451 4.778985 4.685069 29 C 4.539527 5.064399 4.351033 5.133823 5.126222 30 C 4.232301 4.383437 3.849080 4.427633 4.658891 31 C 3.575360 3.107902 2.562999 3.125098 3.625094 32 H 3.131894 4.461704 5.200870 6.636400 7.615726 33 H 1.080481 2.854892 3.538960 4.812937 5.838223 34 H 4.374974 2.655350 1.924542 2.488000 3.075745 35 H 4.872673 2.750053 2.166460 1.092111 2.154488 36 H 8.144752 5.732887 5.869253 4.953814 5.683844 37 H 8.579099 6.487899 6.781105 6.303489 7.067040 38 H 10.039468 8.262430 8.510248 8.263372 8.882902 39 H 8.602043 7.243105 6.914328 7.064359 7.216212 40 H 6.851909 5.129284 4.619235 4.608319 4.789383 41 H 3.912911 3.807857 2.725422 3.871199 3.833254 42 H 5.363016 6.108979 5.433886 6.185470 6.094078 43 H 4.887084 5.066528 4.698372 5.102209 5.371909 44 H 2.733659 1.090367 2.190364 2.807873 4.226833 45 H 3.309036 1.090313 2.180522 2.761933 4.198679 46 H 6.023549 4.220554 2.781845 2.169520 1.092031 47 H 6.795315 4.715374 3.510907 2.171524 1.092350 48 H 5.800447 4.242384 2.824843 2.173979 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.226570 1.365992 0.000000 19 C 7.734885 6.613706 5.702199 0.000000 20 C 3.596581 2.537523 1.474678 4.227603 0.000000 21 C 4.716953 3.034820 2.503558 3.719599 1.400252 22 C 5.972928 4.411675 3.775472 2.453574 2.420885 23 C 6.316438 5.202745 4.266766 1.435441 2.792162 24 C 5.538465 4.939359 3.764793 2.453782 2.421010 25 C 4.155853 3.756627 2.486838 3.720104 1.399855 26 C 3.866647 6.243151 5.748624 10.258911 6.749673 27 C 4.882245 7.240964 6.555079 10.498453 7.364214 28 C 6.137915 8.534826 7.909114 11.834305 8.745734 29 C 6.585756 8.991440 8.551426 12.879832 9.539381 30 C 5.874193 8.214143 7.955401 12.694166 9.080007 31 C 4.527787 6.848316 6.598275 11.451422 7.747407 32 H 6.812282 8.021680 7.119436 8.896667 7.199466 33 H 5.697702 7.609017 7.193489 11.235187 8.049905 34 H 2.452989 4.195304 3.175555 7.072046 3.772393 35 H 2.120061 4.267349 4.329154 9.790048 5.699116 36 H 3.489706 1.079779 2.208789 6.611501 2.940105 37 H 4.822918 2.753622 2.729238 4.584764 2.161138 38 H 6.859531 5.077181 4.648623 2.675411 3.403677 39 H 6.179897 5.875691 4.633371 2.675740 3.403979 40 H 3.778633 4.023002 2.686494 4.593587 2.150934 41 H 4.904179 7.143576 6.283639 9.740539 6.905710 42 H 7.650940 10.059244 9.629264 13.898486 10.611279 43 H 6.517787 8.773214 8.654928 13.585929 9.854611 44 H 3.356249 5.095620 4.951237 9.787980 6.059512 45 H 2.579488 3.930915 3.509088 8.029986 4.423427 46 H 2.771765 4.805702 4.202298 8.590360 5.102737 47 H 2.697410 4.501011 4.416670 9.468422 5.611633 48 H 3.440334 5.716443 5.412447 10.249559 6.538413 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407630 1.399691 0.000000 24 C 2.789242 2.426721 1.399151 0.000000 25 C 2.414394 2.789168 2.407573 1.386122 0.000000 26 C 8.005955 9.042519 8.998181 7.904883 6.702717 27 C 8.679030 9.581288 9.337824 8.132032 7.056881 28 C 10.062230 10.964592 10.698343 9.472405 8.421666 29 C 10.818425 11.820476 11.681097 10.510615 9.378371 30 C 10.293872 11.396471 11.419680 10.343296 9.121420 31 C 8.937375 10.064411 10.147802 9.122050 7.867768 32 H 7.957715 8.391377 8.115662 7.366777 6.878457 33 H 9.046995 10.005386 10.067821 9.183125 8.135656 34 H 5.091772 5.978416 5.818370 4.709288 3.526914 35 H 6.793431 8.061507 8.385727 7.534668 6.162426 36 H 2.942724 4.262078 5.272476 5.281558 4.281331 37 H 1.084397 2.133399 3.385686 3.873403 3.401975 38 H 2.146847 1.083859 2.157584 3.408496 3.873001 39 H 3.873217 3.408608 2.157033 1.083983 2.147641 40 H 3.395689 3.872718 3.390750 2.142436 1.083567 41 H 8.239206 9.026532 8.651133 7.392603 6.419298 42 H 11.896425 12.887331 12.719946 11.529818 10.419501 43 H 11.021483 12.176256 12.282819 11.252766 9.998147 44 H 6.996815 8.149158 8.469530 7.717625 6.493465 45 H 5.341726 6.429156 6.724707 6.024336 4.851609 46 H 6.461492 7.448631 7.318983 6.159301 4.927825 47 H 6.816989 7.974563 8.117424 7.144919 5.828546 48 H 7.844061 8.946180 8.937976 7.824554 6.542488 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405798 1.385309 0.000000 29 C 2.825220 2.428900 1.384942 0.000000 30 C 2.443025 2.785960 2.380724 1.390393 0.000000 31 C 1.394883 2.378956 2.720498 2.394072 1.384316 32 H 5.559678 5.492587 6.270000 7.037411 7.090913 33 H 3.049844 3.543659 3.918452 3.899880 3.445917 34 H 3.196770 3.609154 4.993495 5.876990 5.634939 35 H 2.758417 4.040134 4.998666 5.055716 4.099479 36 H 7.296797 8.316155 9.604982 10.031228 9.209449 37 H 8.304635 9.118419 10.487242 11.129063 10.480182 38 H 10.013838 10.597417 11.981602 12.807360 12.337639 39 H 8.131926 8.174639 9.461958 10.592968 10.567273 40 H 5.898301 6.137681 7.480730 8.486323 8.320385 41 H 2.146037 1.081634 2.145989 3.402892 3.867488 42 H 3.908198 3.404877 2.147693 1.083159 2.162218 43 H 3.410134 3.868855 3.377256 2.162197 1.083386 44 H 2.752711 3.992938 4.928515 4.987795 4.059120 45 H 3.461360 4.469107 5.690042 6.121658 5.431018 46 H 3.332513 3.678606 4.770842 5.476260 5.248394 47 H 4.010193 4.743077 5.666795 5.989964 5.425492 48 H 2.668775 3.205934 3.956726 4.270967 3.875632 31 32 33 34 35 31 C 0.000000 32 H 6.399720 0.000000 33 H 2.983790 4.162720 0.000000 34 H 4.434774 5.025468 4.939961 0.000000 35 H 2.823833 7.125613 4.717814 3.490875 0.000000 36 H 7.845969 8.835802 8.537819 5.235543 5.212414 37 H 9.101521 8.415435 9.218576 5.622252 6.806351 38 H 10.990939 9.137844 10.837087 6.999131 8.928285 39 H 9.422500 7.414645 9.463348 4.995907 8.072136 40 H 7.124747 6.525480 7.563494 2.752389 5.623817 41 H 3.367017 5.154543 4.126706 3.169579 4.522634 42 H 3.386797 7.795822 4.661885 6.930405 6.062994 43 H 2.135614 7.883485 3.961703 6.556515 4.572184 44 H 2.821736 5.161007 2.696134 3.633697 2.562611 45 H 4.113886 4.605407 3.796681 2.539854 3.070380 46 H 4.259038 7.389891 6.180302 2.647782 3.061400 47 H 4.432657 8.586503 6.758164 3.888982 2.512450 48 H 3.076783 7.833268 5.640782 3.742765 2.474025 36 37 38 39 40 36 H 0.000000 37 H 2.336710 0.000000 38 H 4.727009 2.457380 0.000000 39 H 6.291913 4.957345 4.303489 0.000000 40 H 4.747495 4.298100 4.956560 2.472102 0.000000 41 H 8.219314 8.790098 10.064970 7.332721 5.455404 42 H 11.095148 12.212131 13.878722 11.571404 9.507750 43 H 9.719472 11.124099 13.085661 11.529135 9.238627 44 H 5.985701 7.000176 8.945341 8.242322 6.075941 45 H 4.836435 5.447412 7.241156 6.598876 4.561326 46 H 5.816555 6.899001 8.475575 6.380541 4.040471 47 H 5.392969 7.007420 8.908393 7.555916 5.157718 48 H 6.714257 8.125804 9.936690 8.085554 5.700037 41 42 43 44 45 41 H 0.000000 42 H 4.287887 0.000000 43 H 4.950467 2.518469 0.000000 44 H 4.475744 5.984747 4.538931 0.000000 45 H 4.538454 7.176824 6.087604 1.771955 0.000000 46 H 3.518230 6.436130 6.082803 4.762102 4.411323 47 H 4.911977 6.909406 6.005891 4.906827 4.853040 48 H 3.563930 5.172192 4.573814 4.424149 4.756274 46 47 48 46 H 0.000000 47 H 1.775957 0.000000 48 H 1.774640 1.771161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319088 0.0729724 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4735432605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4310869094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000074 0.000022 -0.000035 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3659 3554. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3673 3512. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738101 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 -0.000003679 0.000003025 0.000003528 2 9 0.000001754 0.000000262 -0.000000909 3 9 -0.000002060 0.000000075 -0.000000601 4 8 0.000000459 -0.000002696 -0.000001270 5 7 0.000003136 0.000001958 -0.000001994 6 7 0.000002285 0.000000016 0.000004933 7 7 -0.000006994 0.000001520 0.000000060 8 7 -0.000000277 0.000002385 0.000002281 9 7 -0.000005112 -0.000000836 -0.000005435 10 6 0.000004729 -0.000008418 -0.000000233 11 6 0.000001325 -0.000000981 -0.000004567 12 6 0.000005949 0.000001391 -0.000003401 13 6 -0.000001265 0.000003910 0.000006408 14 6 -0.000004550 0.000000175 -0.000002567 15 6 -0.000003425 0.000002329 -0.000001232 16 6 0.000006474 -0.000002664 0.000004307 17 6 -0.000001599 0.000002036 0.000000826 18 6 -0.000000559 0.000000496 -0.000006248 19 6 0.000000556 -0.000002953 0.000001203 20 6 -0.000002973 0.000005279 0.000002742 21 6 -0.000001904 -0.000000099 -0.000002027 22 6 0.000001401 -0.000006295 -0.000003306 23 6 0.000006885 -0.000000031 -0.000005703 24 6 -0.000003965 -0.000001437 0.000003102 25 6 0.000007023 -0.000005146 -0.000001158 26 6 0.000000598 0.000003356 -0.000001278 27 6 -0.000000964 -0.000003061 -0.000002224 28 6 0.000002334 -0.000003255 0.000003122 29 6 -0.000003394 0.000002432 -0.000000487 30 6 -0.000002387 -0.000000061 0.000004750 31 6 -0.000001898 0.000003225 -0.000001114 32 1 0.000003239 -0.000002282 -0.000000834 33 1 0.000004408 0.000000105 0.000001837 34 1 -0.000000273 0.000000105 -0.000000005 35 1 -0.000001265 0.000001211 0.000002855 36 1 0.000001886 0.000001155 0.000002005 37 1 0.000000484 0.000000908 0.000000418 38 1 0.000000730 -0.000000410 0.000001321 39 1 -0.000002330 -0.000002577 -0.000001063 40 1 -0.000001418 -0.000000757 -0.000001738 41 1 -0.000000751 -0.000000761 0.000000213 42 1 -0.000000332 0.000001021 -0.000000797 43 1 -0.000000026 0.000002302 0.000002800 44 1 0.000000145 -0.000000014 0.000000501 45 1 0.000000580 -0.000000151 0.000000960 46 1 -0.000000523 0.000000331 -0.000000075 47 1 -0.000000875 0.000002707 0.000000465 48 1 -0.000001582 0.000001170 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008418 RMS 0.000002801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006453 RMS 0.000001675 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 DE= 1.59D-09 DEPred=-7.59D-10 R=-2.09D+00 Trust test=-2.09D+00 RLast= 5.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00179 0.00208 0.00248 0.00414 0.00506 Eigenvalues --- 0.00626 0.00751 0.00798 0.01037 0.01433 Eigenvalues --- 0.01482 0.01560 0.01603 0.01815 0.01833 Eigenvalues --- 0.01937 0.01981 0.02026 0.02070 0.02120 Eigenvalues --- 0.02188 0.02215 0.02294 0.02333 0.02368 Eigenvalues --- 0.02453 0.02505 0.02541 0.02630 0.02725 Eigenvalues --- 0.03008 0.03199 0.03408 0.04011 0.04446 Eigenvalues --- 0.04544 0.04554 0.04914 0.05056 0.05102 Eigenvalues --- 0.05495 0.05565 0.06353 0.06838 0.07194 Eigenvalues --- 0.07504 0.07831 0.08011 0.08229 0.10401 Eigenvalues --- 0.11495 0.12203 0.12436 0.13093 0.13361 Eigenvalues --- 0.13653 0.14215 0.14271 0.14603 0.15065 Eigenvalues --- 0.15182 0.15496 0.15652 0.15910 0.16103 Eigenvalues --- 0.17350 0.17560 0.18112 0.18246 0.18953 Eigenvalues --- 0.19845 0.20261 0.20740 0.21189 0.21727 Eigenvalues --- 0.21872 0.22276 0.22649 0.22972 0.23259 Eigenvalues --- 0.23420 0.24340 0.24818 0.26009 0.26313 Eigenvalues --- 0.27236 0.27765 0.28105 0.28583 0.29362 Eigenvalues --- 0.30296 0.30797 0.31927 0.32553 0.33084 Eigenvalues --- 0.33304 0.33920 0.34287 0.34408 0.34671 Eigenvalues --- 0.34909 0.35372 0.35442 0.35539 0.35662 Eigenvalues --- 0.35775 0.35797 0.35930 0.36045 0.36081 Eigenvalues --- 0.36340 0.37260 0.37684 0.37953 0.39318 Eigenvalues --- 0.40160 0.40951 0.42194 0.42323 0.43188 Eigenvalues --- 0.43835 0.44421 0.45763 0.46324 0.47073 Eigenvalues --- 0.47788 0.48596 0.49113 0.49326 0.50098 Eigenvalues --- 0.50772 0.51224 0.51717 0.53095 0.57426 Eigenvalues --- 0.58905 0.63214 1.25492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 264 263 262 261 260 RFO step: Lambda=-1.48334904D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.22561 0.65136 0.00234 0.07718 0.04350 Iteration 1 RMS(Cart)= 0.00011141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27536 0.00000 0.00001 0.00001 0.00002 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 -0.00001 0.00000 -0.00001 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65407 0.00000 0.00001 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00001 -0.00001 0.00000 2.55558 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73570 0.00000 0.00000 -0.00001 -0.00001 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56896 0.00000 0.00001 0.00001 0.00001 2.56897 R12 2.49732 0.00000 -0.00001 0.00000 -0.00001 2.49731 R13 2.46223 0.00000 0.00000 0.00000 -0.00001 2.46223 R14 2.60717 -0.00001 -0.00001 0.00000 -0.00001 2.60716 R15 2.19182 -0.00001 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R18 2.93581 0.00000 -0.00001 0.00001 -0.00001 2.93580 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95521 0.00000 0.00001 0.00000 0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 -0.00001 0.00000 2.90170 R24 2.84683 0.00000 0.00000 0.00001 0.00001 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00001 2.06365 R27 2.06424 0.00000 0.00000 0.00000 -0.00001 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 -0.00001 0.00000 2.78673 R32 2.71259 0.00000 0.00000 0.00000 -0.00001 2.71258 R33 2.64609 0.00000 0.00000 0.00000 -0.00001 2.64609 R34 2.64534 0.00001 0.00002 0.00000 0.00001 2.64535 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 -0.00001 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64401 -0.00001 -0.00001 -0.00001 -0.00001 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61716 0.00000 0.00001 0.00000 0.00001 2.61717 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 -0.00001 -0.00001 0.00000 -0.00001 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 -0.00001 0.00000 -0.00001 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00001 0.00001 1.91279 A4 2.11301 0.00000 0.00000 -0.00001 -0.00001 2.11300 A5 2.25551 0.00000 0.00001 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 -0.00001 0.00000 1.78838 A7 1.78571 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95767 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12276 0.00000 0.00001 0.00000 0.00001 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14436 0.00000 0.00001 0.00001 0.00002 2.14437 A14 2.20986 0.00000 -0.00001 -0.00001 -0.00002 2.20984 A15 1.95448 0.00000 0.00000 0.00001 0.00002 1.95450 A16 1.90062 0.00000 0.00002 0.00001 0.00002 1.90064 A17 1.86029 0.00000 -0.00001 0.00001 0.00000 1.86029 A18 1.93135 0.00000 -0.00001 -0.00001 -0.00002 1.93134 A19 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91787 A20 1.89710 0.00000 0.00000 -0.00001 -0.00001 1.89708 A21 1.91352 0.00000 0.00000 0.00000 0.00001 1.91353 A22 1.92945 0.00000 -0.00001 0.00001 0.00000 1.92945 A23 1.86965 0.00000 0.00000 -0.00001 -0.00001 1.86964 A24 1.91499 0.00000 0.00002 -0.00001 0.00001 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92755 0.00000 -0.00002 0.00001 -0.00001 1.92754 A27 1.94414 0.00000 -0.00002 0.00001 -0.00001 1.94413 A28 1.92665 0.00000 -0.00002 0.00000 -0.00002 1.92663 A29 1.88488 0.00000 0.00002 -0.00001 0.00001 1.88489 A30 1.91481 0.00000 0.00003 0.00000 0.00003 1.91483 A31 1.90221 0.00000 0.00000 0.00001 0.00001 1.90222 A32 1.88997 0.00000 -0.00001 -0.00001 -0.00002 1.88994 A33 1.92286 0.00000 0.00000 -0.00001 -0.00001 1.92285 A34 1.92530 0.00000 0.00001 0.00000 0.00001 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00001 0.00000 1.89866 A37 1.89668 0.00000 -0.00001 0.00000 -0.00001 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14642 0.00000 -0.00001 -0.00001 -0.00002 2.14640 A41 2.15190 0.00000 0.00001 0.00001 0.00001 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10971 0.00000 0.00001 0.00001 0.00002 2.10973 A44 2.24731 0.00000 -0.00002 -0.00001 -0.00002 2.24729 A45 1.99294 0.00000 0.00000 0.00000 0.00001 1.99295 A46 2.08174 0.00000 0.00001 0.00000 0.00001 2.08175 A47 2.20846 0.00000 -0.00002 0.00000 -0.00002 2.20844 A48 2.11337 0.00000 -0.00001 0.00000 -0.00002 2.11336 A49 2.09042 0.00000 0.00002 0.00000 0.00002 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10028 A53 2.07645 0.00000 0.00000 0.00001 0.00001 2.07645 A54 2.08793 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09188 0.00000 -0.00003 0.00001 -0.00003 2.09185 A58 2.09282 0.00000 0.00003 -0.00001 0.00003 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08787 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09573 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 -0.00001 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09156 0.00000 0.00001 0.00000 0.00001 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 -0.00001 0.00000 -0.00001 2.13975 A68 2.04376 0.00000 0.00001 0.00000 0.00001 2.04377 A69 2.09304 0.00000 -0.00001 0.00000 -0.00001 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10129 0.00000 0.00001 0.00000 0.00001 2.10130 A72 2.06889 0.00000 0.00001 0.00000 0.00001 2.06890 A73 2.07604 0.00000 -0.00001 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 -0.00001 0.00000 -0.00001 2.10255 A77 2.11862 0.00000 0.00001 0.00000 0.00001 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00001 0.00000 0.00001 2.11828 A80 2.08328 0.00000 -0.00001 0.00000 -0.00001 2.08327 A81 2.08376 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14153 0.00000 -0.00002 -0.00002 -0.00004 3.14149 A85 3.14187 0.00000 0.00000 0.00001 0.00001 3.14188 D1 0.00027 0.00000 -0.00001 0.00000 -0.00001 0.00026 D2 3.12758 0.00000 0.00005 -0.00001 0.00004 3.12762 D3 0.00807 0.00000 0.00001 -0.00001 0.00000 0.00806 D4 -3.11309 0.00000 0.00002 -0.00002 0.00000 -3.11310 D5 1.26453 0.00000 -0.00001 -0.00003 -0.00004 1.26449 D6 -0.84888 0.00000 -0.00003 -0.00003 -0.00006 -0.84894 D7 -2.94994 0.00000 -0.00001 -0.00004 -0.00004 -2.94998 D8 0.00509 0.00000 -0.00002 0.00000 -0.00002 0.00507 D9 3.08667 0.00000 0.00003 -0.00005 -0.00002 3.08665 D10 -0.00607 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14015 0.00000 -0.00001 0.00002 0.00001 -3.14014 D12 -3.08129 0.00000 -0.00006 0.00006 0.00000 -3.08129 D13 0.06782 0.00000 -0.00006 0.00008 0.00002 0.06783 D14 -1.58254 0.00000 -0.00008 0.00004 -0.00005 -1.58258 D15 2.55903 0.00000 -0.00008 0.00003 -0.00005 2.55898 D16 0.51532 0.00000 -0.00008 0.00004 -0.00005 0.51528 D17 1.48604 0.00000 -0.00002 -0.00003 -0.00005 1.48600 D18 -0.65558 0.00000 -0.00002 -0.00003 -0.00005 -0.65563 D19 -2.69929 0.00000 -0.00002 -0.00003 -0.00005 -2.69933 D20 -0.00265 0.00000 0.00003 0.00000 0.00003 -0.00262 D21 3.13199 0.00000 0.00000 0.00001 0.00001 3.13200 D22 -0.00082 0.00000 -0.00003 0.00000 -0.00004 -0.00085 D23 -3.13533 0.00000 -0.00001 -0.00001 -0.00001 -3.13534 D24 0.00409 0.00000 0.00002 0.00000 0.00002 0.00411 D25 3.13782 0.00000 0.00002 -0.00002 0.00000 3.13782 D26 -0.00854 0.00000 0.00001 0.00002 0.00002 -0.00852 D27 -3.13580 0.00000 -0.00005 0.00002 -0.00003 -3.13583 D28 0.01517 0.00000 0.00000 -0.00002 -0.00002 0.01514 D29 -3.13629 0.00000 -0.00001 0.00001 0.00000 -3.13629 D30 0.95281 0.00000 -0.00005 -0.00005 -0.00010 0.95271 D31 3.07493 0.00000 -0.00005 -0.00005 -0.00010 3.07484 D32 -1.09194 0.00000 -0.00005 -0.00004 -0.00010 -1.09204 D33 3.07688 0.00000 -0.00004 -0.00004 -0.00008 3.07680 D34 -1.08418 0.00000 -0.00003 -0.00004 -0.00007 -1.08425 D35 1.03213 0.00000 -0.00004 -0.00003 -0.00007 1.03206 D36 -1.11113 0.00000 -0.00004 -0.00006 -0.00011 -1.11124 D37 1.01099 0.00000 -0.00004 -0.00006 -0.00010 1.01089 D38 3.12731 0.00000 -0.00005 -0.00005 -0.00010 3.12721 D39 -1.04230 0.00000 0.00000 -0.00004 -0.00005 -1.04235 D40 1.08948 0.00000 0.00000 -0.00003 -0.00003 1.08945 D41 -3.13056 0.00000 -0.00001 -0.00005 -0.00006 -3.13062 D42 3.12834 0.00000 -0.00001 -0.00005 -0.00006 3.12828 D43 -1.02306 0.00000 -0.00001 -0.00004 -0.00005 -1.02311 D44 1.04009 0.00000 -0.00002 -0.00006 -0.00008 1.04001 D45 1.02378 0.00000 -0.00002 -0.00004 -0.00006 1.02371 D46 -3.12763 0.00000 -0.00001 -0.00003 -0.00005 -3.12768 D47 -1.06448 0.00000 -0.00002 -0.00005 -0.00008 -1.06456 D48 -0.02882 0.00000 0.00003 0.00002 0.00005 -0.02877 D49 -3.13849 0.00000 0.00001 0.00000 0.00001 -3.13848 D50 2.04341 0.00000 0.00004 0.00001 0.00005 2.04347 D51 -1.06626 0.00000 0.00001 0.00000 0.00002 -1.06624 D52 -2.13109 0.00000 0.00006 0.00001 0.00006 -2.13103 D53 1.04243 0.00000 0.00003 -0.00001 0.00002 1.04245 D54 1.00712 0.00000 -0.00008 0.00001 -0.00007 1.00705 D55 3.10358 0.00000 -0.00007 0.00001 -0.00006 3.10352 D56 -1.08910 0.00000 -0.00007 0.00002 -0.00005 -1.08916 D57 -1.13148 0.00000 -0.00006 0.00000 -0.00005 -1.13154 D58 0.96498 0.00000 -0.00005 0.00000 -0.00005 0.96493 D59 3.05548 0.00000 -0.00005 0.00001 -0.00004 3.05544 D60 3.08507 0.00000 -0.00006 0.00001 -0.00005 3.08502 D61 -1.10165 0.00000 -0.00006 0.00001 -0.00005 -1.10170 D62 0.98885 0.00000 -0.00005 0.00001 -0.00004 0.98881 D63 2.36966 0.00000 -0.00002 0.00003 0.00001 2.36967 D64 -0.78758 0.00000 0.00003 0.00003 0.00007 -0.78752 D65 -1.76458 0.00000 -0.00004 0.00004 0.00000 -1.76457 D66 1.36137 0.00000 0.00002 0.00004 0.00006 1.36143 D67 0.30962 0.00000 -0.00003 0.00005 0.00002 0.30964 D68 -2.84762 0.00000 0.00003 0.00005 0.00007 -2.84754 D69 -0.01467 0.00000 0.00000 0.00002 0.00002 -0.01465 D70 3.13764 0.00000 0.00000 -0.00002 -0.00001 3.13763 D71 3.10444 0.00000 -0.00002 0.00003 0.00002 3.10445 D72 -0.02644 0.00000 -0.00001 0.00000 -0.00001 -0.02645 D73 2.83192 0.00000 0.00005 -0.00002 0.00003 2.83195 D74 -0.30741 0.00000 0.00000 -0.00002 -0.00002 -0.30743 D75 -0.32088 0.00000 0.00004 0.00002 0.00006 -0.32082 D76 2.82298 0.00000 -0.00001 0.00002 0.00001 2.82299 D77 3.13264 0.00000 -0.00005 -0.00001 -0.00006 3.13258 D78 -0.02749 0.00000 -0.00004 -0.00001 -0.00005 -0.02753 D79 -0.01121 0.00000 0.00001 -0.00001 -0.00001 -0.01122 D80 3.11185 0.00000 0.00002 -0.00001 0.00001 3.11186 D81 -3.13627 0.00000 0.00005 0.00000 0.00004 -3.13623 D82 -0.00118 0.00000 0.00002 0.00002 0.00004 -0.00114 D83 0.00755 0.00000 -0.00001 0.00000 -0.00001 0.00754 D84 -3.14055 0.00000 -0.00003 0.00002 -0.00001 -3.14056 D85 0.00726 0.00000 0.00001 0.00002 0.00003 0.00729 D86 3.13922 0.00000 0.00000 -0.00001 -0.00001 3.13922 D87 -3.11605 0.00000 0.00000 0.00002 0.00002 -3.11604 D88 0.01591 0.00000 -0.00001 -0.00001 -0.00002 0.01589 D89 3.13796 0.00000 0.00002 -0.00001 0.00001 3.13797 D90 0.00044 0.00000 -0.00002 -0.00002 -0.00004 0.00040 D91 0.00598 0.00000 0.00003 0.00002 0.00005 0.00603 D92 -3.13155 0.00000 -0.00001 0.00001 0.00000 -3.13155 D93 -3.14156 0.00000 -0.00002 -0.00001 -0.00003 3.14159 D94 0.00319 0.00000 0.00000 -0.00002 -0.00002 0.00317 D95 -0.00404 0.00000 0.00002 0.00000 0.00002 -0.00402 D96 3.14071 0.00000 0.00004 0.00000 0.00003 3.14074 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D98 -3.13507 0.00000 0.00002 -0.00002 0.00000 -3.13507 D99 3.13842 0.00000 -0.00002 0.00002 -0.00001 3.13841 D100 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00334 D101 -3.10966 0.00000 0.00001 0.00000 0.00000 -3.10966 D102 0.02723 0.00000 -0.00001 -0.00002 -0.00002 0.02721 D103 0.00172 0.00000 0.00003 0.00001 0.00004 0.00176 D104 3.13862 0.00000 0.00002 -0.00001 0.00001 3.13863 D105 -0.02212 0.00000 -0.00002 -0.00001 -0.00003 -0.02215 D106 3.10873 0.00000 -0.00002 0.00000 -0.00001 3.10872 D107 -3.13275 0.00000 -0.00004 -0.00002 -0.00006 -3.13281 D108 -0.00190 0.00000 -0.00004 -0.00001 -0.00005 -0.00194 D109 3.13918 0.00000 -0.00001 -0.00001 -0.00002 3.13916 D110 -0.00042 0.00000 -0.00001 0.00000 -0.00001 -0.00043 D111 0.00233 0.00000 0.00001 0.00000 0.00001 0.00233 D112 -3.13728 0.00000 0.00001 0.00001 0.00002 -3.13726 D113 -3.14042 0.00000 -0.00001 0.00001 0.00000 -3.14042 D114 0.00063 0.00000 -0.00001 0.00000 -0.00002 0.00062 D115 -0.00082 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D116 3.14023 0.00000 -0.00001 -0.00001 -0.00003 3.14021 D117 0.00068 0.00000 0.00000 0.00000 0.00001 0.00069 D118 3.14117 0.00000 0.00000 -0.00001 -0.00001 3.14115 D119 -3.14036 0.00000 0.00000 0.00001 0.00002 -3.14035 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13173 0.00000 0.00003 0.00002 0.00004 3.13177 D122 0.00069 0.00000 0.00002 0.00000 0.00003 0.00072 D123 -0.00878 0.00000 0.00003 0.00003 0.00006 -0.00872 D124 -3.13981 0.00000 0.00003 0.00001 0.00004 -3.13977 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000673 0.000006 NO RMS Displacement 0.000111 0.000004 NO Predicted change in Energy=-2.184572D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927822 6.677311 2 9 0 -2.006902 10.812472 2.835670 3 9 0 2.412113 9.469333 -0.000039 4 8 0 1.072970 8.393449 4.471306 5 7 0 1.117288 11.169765 5.084452 6 7 0 2.151868 10.906581 5.914660 7 7 0 2.699644 12.550947 4.462321 8 7 0 -0.511425 7.358198 6.486224 9 7 0 3.789707 4.281572 11.978443 10 6 0 3.071587 11.759373 5.503064 11 6 0 1.464032 12.145422 4.227327 12 6 0 -0.104852 10.396203 5.145358 13 6 0 -0.064473 9.169075 4.193482 14 6 0 -1.365221 8.319553 4.372202 15 6 0 -1.373858 7.104370 3.433553 16 6 0 -1.499419 7.859392 5.800393 17 6 0 -2.209277 7.235716 8.040569 18 6 0 -0.890979 7.007093 7.765326 19 6 0 2.997770 4.743972 11.268303 20 6 0 0.109646 6.428901 8.681356 21 6 0 -0.108405 6.398377 10.064185 22 6 0 0.832796 5.843462 10.916298 23 6 0 2.017442 5.315970 10.389525 24 6 0 2.251193 5.348729 9.010434 25 6 0 1.300521 5.902462 8.167264 26 6 0 0.062516 9.652421 2.751404 27 6 0 1.188027 9.325428 1.997194 28 6 0 1.313339 9.799633 0.701623 29 6 0 0.353070 10.600269 0.105846 30 6 0 -0.775458 10.932644 0.846892 31 6 0 -0.899161 10.457825 2.141327 32 1 0 4.042704 11.816672 5.974082 33 1 0 0.794501 12.524870 3.468926 34 1 0 0.904559 7.946460 5.320451 35 1 0 -2.219789 8.957189 4.135908 36 1 0 -2.757788 7.022107 8.945794 37 1 0 -1.011555 6.825534 10.485821 38 1 0 0.658226 5.825297 11.985854 39 1 0 3.169881 4.940191 8.605310 40 1 0 1.475322 5.924138 7.098107 41 1 0 1.961297 8.705358 2.430207 42 1 0 0.485600 10.953801 -0.909383 43 1 0 -1.558744 11.555963 0.432571 44 1 0 -0.946182 11.045234 4.900766 45 1 0 -0.210242 10.061501 6.177664 46 1 0 -0.494718 6.482397 3.614662 47 1 0 -2.270498 6.503064 3.599958 48 1 0 -1.365130 7.426800 2.389988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904245 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649154 4.244124 4.789964 0.000000 5 N 5.471847 3.865908 5.515440 2.843562 0.000000 6 N 5.993610 5.175366 6.092378 3.092431 1.352356 7 N 7.660589 5.274454 5.430624 4.464409 2.190562 8 N 2.553183 5.243568 7.421292 2.764407 4.375582 9 N 9.348850 12.642928 13.126105 8.980273 10.105253 10 C 7.268957 5.814006 5.996943 4.048265 2.083784 11 C 6.607185 3.969993 5.092242 3.780180 1.344173 12 C 4.096419 3.020883 5.802526 2.419223 1.447666 13 C 4.035572 2.883996 4.879473 1.404478 2.488603 14 C 2.848920 2.997888 5.891242 2.441322 3.846279 15 C 3.717709 3.808966 5.631712 2.953916 5.045663 16 C 1.733256 4.215187 7.178928 2.944295 4.279988 17 C 1.718011 6.318632 9.539270 4.985291 5.939815 18 C 2.539611 6.326744 8.790559 4.077946 5.343038 19 C 8.191601 11.531814 12.233052 7.951271 9.114113 20 C 3.986076 7.607070 9.482204 4.744677 6.035632 21 C 4.704304 8.679859 10.819999 6.054441 7.004728 22 C 6.078616 9.902095 11.610667 6.935275 7.903219 23 C 6.760615 10.171903 11.195946 6.737078 7.951163 24 C 6.292518 9.279632 9.909283 5.591262 7.112211 25 C 4.975498 7.967003 8.981261 4.462836 6.105882 26 C 5.265226 2.373881 3.622785 2.358832 2.976237 27 C 6.429387 3.622419 2.346920 2.646328 3.596908 28 C 7.599756 4.074800 1.344891 4.030588 4.596182 29 C 7.843577 3.614754 2.351570 4.944244 5.069011 30 C 6.923859 2.342250 3.608210 4.795891 4.647109 31 C 5.599986 1.354613 4.065353 3.685071 3.637982 32 H 8.069543 6.888816 6.622609 4.774528 3.125378 33 H 6.765431 3.343827 4.897621 4.260394 2.133173 34 H 4.126944 4.781712 5.735806 0.974274 3.238927 35 H 2.848866 2.275525 6.230800 3.357463 4.114768 36 H 2.453898 7.229406 10.618131 6.047836 6.865074 37 H 4.432329 8.683962 11.343034 6.555760 7.251145 38 H 6.777316 10.756425 12.649772 7.952097 8.740906 39 H 7.114990 9.724789 9.753941 5.780313 7.444271 40 H 4.914967 7.361391 7.989347 3.627599 5.630240 41 H 6.571652 4.511201 2.587081 2.247776 3.718961 42 H 8.877753 4.500885 2.596537 5.987672 6.030898 43 H 7.363221 2.555095 4.506537 5.765309 5.380548 44 H 4.130794 2.333223 6.146503 3.360562 2.075369 45 H 3.541958 3.867928 6.737315 2.709370 2.045898 46 H 4.208328 4.652212 5.517020 2.616028 5.170132 47 H 3.467264 4.384588 6.609506 3.938473 5.954739 48 H 4.613223 3.474663 4.914442 3.348227 5.237588 6 7 8 9 10 6 N 0.000000 7 N 2.261258 0.000000 8 N 4.473347 6.432091 0.000000 9 N 9.129223 11.227773 7.624292 0.000000 10 C 1.320056 1.359440 5.759767 9.917849 0.000000 11 C 2.203393 1.321518 5.650005 11.284002 2.088246 12 C 2.438258 3.602036 3.345549 9.962297 3.475047 13 C 3.300538 4.376034 2.955623 9.967347 4.273116 14 C 4.630529 5.868215 2.474320 10.036606 5.726820 15 C 5.748343 6.878734 3.182298 10.375246 6.761206 16 C 4.757133 6.436867 1.302955 8.885041 6.016008 17 C 6.083940 8.071744 2.305144 7.760259 7.402022 18 C 5.281088 7.384899 1.379651 6.862044 6.588165 19 C 8.206996 10.361425 6.482045 1.159860 9.080710 20 C 5.645785 7.873233 2.463316 5.387454 6.876668 21 C 6.530796 8.781808 3.726323 4.831203 7.723759 22 C 7.238197 9.493645 4.871028 3.508700 8.325460 23 C 7.162221 9.377742 5.079530 2.595296 8.155131 24 C 6.362657 8.529853 4.247548 3.509263 7.353302 25 C 5.553398 7.738638 2.868486 4.832019 6.673683 26 C 3.993056 4.275878 4.420605 11.308236 4.589704 27 C 4.333080 4.331953 5.187439 11.481923 4.665085 28 C 5.394833 4.861524 6.538500 12.796408 5.475934 29 C 6.088664 5.318875 7.208856 13.881461 6.153359 30 C 5.852537 5.269399 6.681949 13.747323 6.096160 31 C 4.873213 4.766505 5.351276 12.525990 5.363035 32 H 2.099299 2.151370 6.393776 9.638157 1.080838 33 H 3.231551 2.148740 6.124054 12.220274 3.147828 34 H 3.266677 5.015977 1.926159 8.129227 4.389495 35 H 5.106416 6.101022 3.316514 10.930727 6.141662 36 H 6.955691 8.969569 3.347922 7.718625 8.262910 37 H 6.896209 9.101423 4.065788 5.634872 8.114350 38 H 8.056662 10.295888 5.827847 3.491320 9.113953 39 H 6.623727 8.678081 4.887668 3.492276 7.492319 40 H 5.165559 7.236086 2.525490 5.645536 6.256373 41 H 4.125907 4.411712 4.937659 10.680907 4.472382 42 H 7.024688 6.025618 8.283564 14.883945 6.961016 43 H 6.651590 5.946658 7.440754 14.657075 6.869588 44 H 3.262686 3.968810 4.036945 10.875168 4.124951 45 H 2.522478 4.196091 2.737474 9.113518 3.756096 46 H 5.645158 6.910121 3.002196 9.651568 6.643122 47 H 6.656285 7.875460 3.486564 10.576395 7.732300 48 H 6.074658 6.861038 4.184815 11.331517 6.938797 11 12 13 14 15 11 C 0.000000 12 C 2.522686 0.000000 13 C 3.346059 1.553557 0.000000 14 C 4.760560 2.549269 1.563832 0.000000 15 C 5.839169 3.921328 2.560271 1.535515 0.000000 16 C 5.443035 2.968046 2.521210 1.506482 2.487520 17 C 7.220750 4.774885 4.810212 3.917148 4.683991 18 C 6.668278 4.355260 4.256212 3.668889 4.359689 19 C 10.330013 8.891819 8.888868 8.909359 9.277172 20 C 7.372337 5.318719 5.261167 4.931389 5.495132 21 C 8.340864 6.338571 6.491830 6.137522 6.787126 22 C 9.211704 7.410154 7.553876 7.333996 7.902574 23 C 9.215225 7.603564 7.587604 7.528087 7.942596 24 C 8.348220 6.779879 6.569656 6.589191 6.879308 25 C 7.384064 5.594703 5.322116 5.229819 5.568205 26 C 3.218330 2.512417 1.526217 2.538100 3.003508 27 C 3.605834 3.567778 2.533158 3.629259 3.682320 28 C 4.237454 4.702547 3.806449 4.778961 4.684967 29 C 4.539641 5.064388 4.351027 5.133808 5.126132 30 C 4.232432 4.383411 3.849070 4.427626 4.658817 31 C 3.575480 3.107882 2.562991 3.125096 3.625030 32 H 3.131898 4.461697 5.200886 6.636378 7.615722 33 H 1.080474 2.854906 3.538952 4.813003 5.838223 34 H 4.374839 2.655337 1.924545 2.488026 3.075823 35 H 4.872754 2.750038 2.166471 1.092109 2.154492 36 H 8.144695 5.732879 5.869232 4.953822 5.683909 37 H 8.578956 6.487860 6.781052 6.303452 7.067071 38 H 10.039325 8.262436 8.510241 8.263373 8.882975 39 H 8.601861 7.243150 6.914386 7.064449 7.216391 40 H 6.851707 5.129284 4.619247 4.608390 4.789545 41 H 3.912921 3.807884 2.725421 3.871164 3.833162 42 H 5.363122 6.108964 5.433881 6.185462 6.093997 43 H 4.887208 5.066479 4.698354 5.102205 5.371848 44 H 2.733690 1.090367 2.190350 2.807902 4.226823 45 H 3.309038 1.090315 2.180515 2.761892 4.198662 46 H 6.023447 4.220534 2.781795 2.169512 1.092034 47 H 6.795330 4.715381 3.510902 2.171525 1.092347 48 H 5.800463 4.242373 2.824859 2.173979 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226561 1.365993 0.000000 19 C 7.734895 6.613652 5.702187 0.000000 20 C 3.596573 2.537511 1.474675 4.227593 0.000000 21 C 4.716928 3.034768 2.503540 3.719581 1.400248 22 C 5.972912 4.411620 3.775456 2.453549 2.420878 23 C 6.316442 5.202708 4.266759 1.435436 2.792158 24 C 5.538491 4.939347 3.764799 2.453789 2.421010 25 C 4.155878 3.756634 2.486853 3.720107 1.399861 26 C 3.866643 6.243138 5.748593 10.258955 6.749639 27 C 4.882208 7.240923 6.555020 10.498494 7.364156 28 C 6.137882 8.534789 7.909058 11.834346 8.745676 29 C 6.585742 8.991422 8.551386 12.879872 9.539336 30 C 5.874195 8.214140 7.955376 12.694200 9.079974 31 C 4.527795 6.848317 6.598256 11.451458 7.747380 32 H 6.812148 8.021396 7.119117 8.896277 7.199052 33 H 5.697762 7.609058 7.193452 11.235082 8.049801 34 H 2.452965 4.195256 3.175496 7.072086 3.772340 35 H 2.120048 4.267313 4.329120 9.790056 5.699088 36 H 3.489711 1.079780 2.208779 6.611384 2.940067 37 H 4.822873 2.753551 2.729211 4.584743 2.161134 38 H 6.859511 5.077118 4.648606 2.675371 3.403672 39 H 6.179940 5.875688 4.633384 2.675754 3.403980 40 H 3.778672 4.023027 2.686514 4.593601 2.150938 41 H 4.904118 7.143508 6.283556 9.740575 6.905630 42 H 7.650932 10.059233 9.629229 13.898526 10.611236 43 H 6.517797 8.773219 8.654907 13.585954 9.854580 44 H 3.356336 5.095704 4.951296 9.788064 6.059551 45 H 2.579456 3.930855 3.509057 8.030073 4.423413 46 H 2.771815 4.805815 4.202421 8.590566 5.102892 47 H 2.697425 4.501062 4.416719 9.468504 5.611701 48 H 3.440354 5.716482 5.412507 10.249729 6.538507 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407629 1.399688 0.000000 24 C 2.789240 2.426712 1.399144 0.000000 25 C 2.414397 2.789164 2.407569 1.386122 0.000000 26 C 8.005922 9.042510 8.998190 7.904905 6.702715 27 C 8.678981 9.581268 9.337821 8.132035 7.056849 28 C 10.062180 10.964570 10.698338 9.472405 8.421634 29 C 10.818382 11.820458 11.681096 10.510625 9.378354 30 C 10.293834 11.396455 11.419682 10.343314 9.121418 31 C 8.937343 10.064400 10.147809 9.122074 7.867774 32 H 7.957297 8.390962 8.115229 7.366358 6.878045 33 H 9.046912 10.005300 10.067697 9.182988 8.135523 34 H 5.091726 5.978399 5.818375 4.709310 3.526905 35 H 6.793374 8.061468 8.385722 7.534698 6.162449 36 H 2.942629 4.261969 5.272389 5.281502 4.281306 37 H 1.084398 2.133402 3.385688 3.873402 3.401979 38 H 2.146847 1.083861 2.157580 3.408487 3.872999 39 H 3.873214 3.408597 2.157023 1.083982 2.147640 40 H 3.395691 3.872716 3.390750 2.142444 1.083569 41 H 8.239142 9.026500 8.651118 7.392590 6.419243 42 H 11.896383 12.887313 12.719945 11.529828 10.419484 43 H 11.021442 12.176234 12.282815 11.252783 9.998148 44 H 6.996860 8.149222 8.469593 7.717691 6.493519 45 H 5.341713 6.429186 6.724761 6.024406 4.851652 46 H 6.461629 7.448787 7.319171 6.159513 4.928022 47 H 6.817026 7.974606 8.117502 7.145029 5.828652 48 H 7.844126 8.946273 8.938120 7.824735 6.542647 26 27 28 29 30 26 C 0.000000 27 C 1.393748 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825211 2.428903 1.384949 0.000000 30 C 2.443018 2.785966 2.380732 1.390395 0.000000 31 C 1.394881 2.378960 2.720500 2.394067 1.384311 32 H 5.559814 5.492825 6.270304 7.037701 7.091140 33 H 3.049853 3.543627 3.918427 3.899905 3.446014 34 H 3.196771 3.609148 4.993489 5.876985 5.634934 35 H 2.758462 4.040162 4.998702 5.055761 4.099529 36 H 7.296789 8.316116 9.604951 10.031220 9.209459 37 H 8.304584 9.118356 10.487179 11.129003 10.480125 38 H 10.013831 10.597403 11.981585 12.807344 12.337621 39 H 8.131977 8.174671 9.461987 10.593007 10.567319 40 H 5.898301 6.137641 7.480690 8.486305 8.320387 41 H 2.146035 1.081635 2.145994 3.402901 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162225 43 H 3.410124 3.868860 3.377268 2.162206 1.083386 44 H 2.752663 3.992908 4.928464 4.987716 4.059029 45 H 3.461357 4.469149 5.690070 6.121647 5.430974 46 H 3.332383 3.678404 4.770631 5.476075 5.248243 47 H 4.010168 4.742993 5.666709 5.989909 5.425467 48 H 2.668743 3.205883 3.956654 4.270881 3.875539 31 32 33 34 35 31 C 0.000000 32 H 6.399884 0.000000 33 H 2.983905 4.162713 0.000000 34 H 4.434771 5.025309 4.939848 0.000000 35 H 2.823884 7.125613 4.717962 3.490884 0.000000 36 H 7.845982 8.835475 8.537871 5.235487 5.212388 37 H 9.101469 8.415032 9.218518 5.622189 6.806260 38 H 10.990927 9.137432 10.837016 6.999114 8.928234 39 H 9.422551 7.414255 9.463204 4.995961 8.072198 40 H 7.124757 6.525093 7.563342 2.752384 5.623867 41 H 3.367019 5.154763 4.126624 3.169564 4.522645 42 H 3.386796 7.796129 4.661895 6.930401 6.063048 43 H 2.135604 7.883688 3.961817 6.556504 4.572233 44 H 2.821661 5.161018 2.696195 3.633701 2.562620 45 H 4.113842 4.605391 3.796703 2.539881 3.070269 46 H 4.258910 7.389828 6.180195 2.647862 3.061399 47 H 4.432640 8.586467 6.758220 3.889020 2.512477 48 H 3.076699 7.833351 5.640784 3.742881 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336590 0.000000 38 H 4.726887 2.457385 0.000000 39 H 6.291865 4.957343 4.303476 0.000000 40 H 4.747494 4.298101 4.956559 2.472112 0.000000 41 H 8.219244 8.790023 10.064946 7.332738 5.455333 42 H 11.095148 12.212073 13.878706 11.571441 9.507732 43 H 9.719492 11.124037 13.085635 11.529180 9.238636 44 H 5.985793 7.000212 8.945409 8.242401 6.075987 45 H 4.836368 5.447366 7.241183 6.598979 4.561373 46 H 5.816678 6.899108 8.475725 6.380772 4.040682 47 H 5.393035 7.007427 8.908425 7.556047 5.157846 48 H 6.714303 8.125826 9.936771 8.085776 5.700224 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518488 0.000000 44 H 4.475725 5.984663 4.538816 0.000000 45 H 4.538517 7.176812 6.087525 1.771950 0.000000 46 H 3.518025 6.435950 6.082674 4.762076 4.411336 47 H 4.911874 6.909362 6.005890 4.906855 4.853009 48 H 3.563909 5.172117 4.573725 4.424093 4.756249 46 47 48 46 H 0.000000 47 H 1.775961 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729728 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4759884942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4335322770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000021 -0.000039 0.000041 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1331 711. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3668 3480. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 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 0.000000355 0.000001642 0.000001973 2 9 0.000000640 0.000001873 0.000001723 3 9 -0.000000871 -0.000000838 -0.000001173 4 8 -0.000000383 -0.000000482 -0.000000938 5 7 0.000000115 -0.000000232 -0.000001116 6 7 0.000004075 -0.000000995 -0.000000611 7 7 0.000003406 -0.000001382 0.000001942 8 7 -0.000001058 -0.000000734 0.000001126 9 7 -0.000000276 -0.000003274 -0.000002798 10 6 0.000001968 -0.000002744 -0.000000191 11 6 0.000001489 -0.000001017 -0.000001126 12 6 -0.000000317 -0.000001304 0.000001265 13 6 0.000002332 0.000002257 0.000001539 14 6 -0.000001526 0.000001131 0.000001984 15 6 -0.000000076 0.000000685 0.000001005 16 6 0.000000768 0.000000908 0.000000957 17 6 -0.000000181 0.000000639 0.000000680 18 6 0.000000666 0.000003145 -0.000001882 19 6 -0.000000109 -0.000001771 -0.000000134 20 6 -0.000001310 -0.000000161 -0.000000672 21 6 -0.000001742 -0.000001185 0.000000880 22 6 -0.000000008 -0.000000243 0.000000555 23 6 0.000002263 -0.000003022 -0.000002109 24 6 -0.000001191 -0.000001647 -0.000002922 25 6 0.000001984 -0.000001052 -0.000000508 26 6 -0.000000786 -0.000000026 0.000001356 27 6 0.000000044 -0.000000469 -0.000000360 28 6 -0.000002466 0.000000884 0.000000549 29 6 -0.000000473 0.000001166 0.000001010 30 6 0.000000462 0.000001508 -0.000000122 31 6 -0.000001534 0.000002063 -0.000000462 32 1 0.000001989 -0.000002147 -0.000000925 33 1 0.000000011 0.000000140 -0.000000859 34 1 -0.000000550 -0.000000508 -0.000000384 35 1 -0.000001441 0.000002558 0.000000434 36 1 0.000000294 0.000001696 0.000000268 37 1 0.000001612 0.000000241 0.000000748 38 1 0.000000358 -0.000001015 0.000000047 39 1 -0.000001397 -0.000002224 -0.000001848 40 1 -0.000001182 -0.000001410 -0.000000522 41 1 -0.000001166 -0.000000454 -0.000000830 42 1 -0.000001317 0.000000430 0.000000217 43 1 0.000000009 0.000001416 0.000001195 44 1 0.000002070 0.000001144 0.000000901 45 1 0.000001553 0.000000788 -0.000000003 46 1 -0.000002626 0.000000814 -0.000000252 47 1 -0.000002426 0.000001611 0.000000820 48 1 -0.000002053 0.000001595 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004075 RMS 0.000001408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002498 RMS 0.000000540 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 DE= -1.84D-09 DEPred=-2.18D-09 R= 8.42D-01 Trust test= 8.42D-01 RLast= 4.92D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00192 0.00254 0.00322 0.00485 0.00673 Eigenvalues --- 0.00780 0.00802 0.00967 0.01162 0.01492 Eigenvalues --- 0.01554 0.01591 0.01801 0.01860 0.01905 Eigenvalues --- 0.01953 0.01993 0.02088 0.02112 0.02137 Eigenvalues --- 0.02215 0.02244 0.02309 0.02361 0.02373 Eigenvalues --- 0.02474 0.02574 0.02598 0.02709 0.02750 Eigenvalues --- 0.02992 0.03231 0.03564 0.04118 0.04560 Eigenvalues --- 0.04650 0.04724 0.05008 0.05106 0.05505 Eigenvalues --- 0.05553 0.05626 0.06374 0.06890 0.07181 Eigenvalues --- 0.07666 0.08038 0.08219 0.08533 0.10603 Eigenvalues --- 0.11656 0.12139 0.12856 0.13171 0.13562 Eigenvalues --- 0.13712 0.14347 0.14419 0.14778 0.15063 Eigenvalues --- 0.15240 0.15527 0.15686 0.15929 0.16327 Eigenvalues --- 0.17577 0.17635 0.18176 0.18608 0.19025 Eigenvalues --- 0.20104 0.20553 0.20909 0.21421 0.21835 Eigenvalues --- 0.22061 0.22472 0.22715 0.22911 0.23361 Eigenvalues --- 0.23527 0.24437 0.25104 0.26053 0.26396 Eigenvalues --- 0.27159 0.27420 0.28147 0.28954 0.29470 Eigenvalues --- 0.30495 0.31365 0.32141 0.32793 0.33038 Eigenvalues --- 0.33738 0.34212 0.34402 0.34583 0.34868 Eigenvalues --- 0.34967 0.35263 0.35422 0.35581 0.35684 Eigenvalues --- 0.35787 0.35837 0.35970 0.36121 0.36214 Eigenvalues --- 0.36884 0.37207 0.37580 0.37835 0.39287 Eigenvalues --- 0.40413 0.41686 0.42220 0.42771 0.43802 Eigenvalues --- 0.44197 0.45586 0.45895 0.46285 0.47390 Eigenvalues --- 0.47851 0.48565 0.49246 0.49720 0.50326 Eigenvalues --- 0.50669 0.51348 0.51831 0.53179 0.57546 Eigenvalues --- 0.58845 0.63410 1.26494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 265 264 263 262 261 RFO step: Lambda=-1.53616864D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.63983 0.09046 0.23725 0.00090 0.03156 Iteration 1 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55558 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 -0.00001 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93580 0.00000 0.00000 0.00000 -0.00001 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00001 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06365 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64535 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20984 0.00000 0.00000 0.00000 0.00001 2.20985 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 -0.00001 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00001 1.91788 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92285 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00001 0.00001 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10631 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10028 0.00000 0.00000 0.00000 0.00001 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09304 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 A85 3.14188 0.00000 0.00000 0.00001 0.00001 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 0.00000 0.00000 3.12762 D3 0.00806 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00001 -0.00001 0.00000 -3.11309 D5 1.26449 0.00000 0.00001 -0.00001 0.00000 1.26449 D6 -0.84894 0.00000 0.00001 -0.00001 0.00000 -0.84895 D7 -2.94998 0.00000 0.00001 -0.00001 0.00000 -2.94998 D8 0.00507 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08665 0.00000 0.00002 0.00001 0.00003 3.08667 D10 -0.00608 0.00000 0.00000 -0.00001 -0.00001 -0.00608 D11 -3.14014 0.00000 -0.00001 0.00000 0.00000 -3.14014 D12 -3.08129 0.00000 -0.00002 -0.00001 -0.00003 -3.08132 D13 0.06783 0.00000 -0.00003 0.00000 -0.00003 0.06781 D14 -1.58258 0.00000 -0.00001 0.00000 -0.00001 -1.58259 D15 2.55898 0.00000 -0.00001 0.00001 0.00000 2.55897 D16 0.51528 0.00000 -0.00001 0.00001 0.00000 0.51527 D17 1.48600 0.00000 0.00001 0.00000 0.00002 1.48601 D18 -0.65563 0.00000 0.00001 0.00001 0.00002 -0.65561 D19 -2.69933 0.00000 0.00001 0.00001 0.00002 -2.69931 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 -0.00001 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00411 0.00000 0.00000 0.00001 0.00001 0.00412 D25 3.13782 0.00000 0.00001 0.00000 0.00000 3.13782 D26 -0.00852 0.00000 -0.00001 0.00000 -0.00001 -0.00853 D27 -3.13583 0.00000 -0.00001 0.00000 -0.00001 -3.13584 D28 0.01514 0.00000 0.00001 0.00000 0.00001 0.01515 D29 -3.13629 0.00000 0.00000 0.00000 -0.00001 -3.13630 D30 0.95271 0.00000 0.00002 0.00000 0.00002 0.95273 D31 3.07484 0.00000 0.00002 0.00000 0.00002 3.07486 D32 -1.09204 0.00000 0.00002 0.00000 0.00002 -1.09202 D33 3.07680 0.00000 0.00002 -0.00001 0.00001 3.07681 D34 -1.08425 0.00000 0.00001 0.00000 0.00001 -1.08424 D35 1.03206 0.00000 0.00001 -0.00001 0.00001 1.03207 D36 -1.11124 0.00000 0.00002 -0.00001 0.00002 -1.11122 D37 1.01089 0.00000 0.00002 0.00000 0.00002 1.01091 D38 3.12721 0.00000 0.00002 -0.00001 0.00001 3.12722 D39 -1.04235 0.00000 0.00002 0.00000 0.00002 -1.04233 D40 1.08945 0.00000 0.00001 0.00000 0.00002 1.08946 D41 -3.13062 0.00000 0.00002 0.00000 0.00002 -3.13060 D42 3.12828 0.00000 0.00002 0.00000 0.00001 3.12830 D43 -1.02311 0.00000 0.00001 0.00000 0.00001 -1.02310 D44 1.04001 0.00000 0.00002 0.00000 0.00002 1.04003 D45 1.02371 0.00000 0.00002 0.00000 0.00002 1.02373 D46 -3.12768 0.00000 0.00001 0.00000 0.00001 -3.12767 D47 -1.06456 0.00000 0.00002 0.00000 0.00002 -1.06454 D48 -0.02877 0.00000 -0.00001 -0.00001 -0.00002 -0.02879 D49 -3.13848 0.00000 0.00000 -0.00001 -0.00002 -3.13850 D50 2.04347 0.00000 -0.00001 0.00000 -0.00001 2.04345 D51 -1.06624 0.00000 0.00000 -0.00001 -0.00001 -1.06626 D52 -2.13103 0.00000 0.00000 -0.00001 -0.00001 -2.13104 D53 1.04245 0.00000 0.00000 -0.00001 -0.00001 1.04244 D54 1.00705 0.00000 -0.00001 0.00001 0.00000 1.00706 D55 3.10352 0.00000 -0.00001 0.00001 0.00000 3.10352 D56 -1.08916 0.00000 -0.00001 0.00001 0.00000 -1.08916 D57 -1.13154 0.00000 0.00000 0.00001 0.00001 -1.13153 D58 0.96493 0.00000 0.00000 0.00001 0.00001 0.96494 D59 3.05544 0.00000 0.00000 0.00001 0.00001 3.05544 D60 3.08502 0.00000 -0.00001 0.00001 0.00001 3.08503 D61 -1.10170 0.00000 -0.00001 0.00001 0.00001 -1.10169 D62 0.98881 0.00000 -0.00001 0.00001 0.00000 0.98881 D63 2.36967 0.00000 -0.00001 0.00001 0.00000 2.36966 D64 -0.78752 0.00000 -0.00001 0.00001 0.00000 -0.78752 D65 -1.76457 0.00000 -0.00002 0.00001 -0.00001 -1.76458 D66 1.36143 0.00000 -0.00002 0.00001 -0.00001 1.36142 D67 0.30964 0.00000 -0.00002 0.00001 -0.00001 0.30963 D68 -2.84754 0.00000 -0.00002 0.00001 -0.00001 -2.84755 D69 -0.01465 0.00000 -0.00001 0.00000 -0.00001 -0.01466 D70 3.13763 0.00000 0.00001 0.00001 0.00001 3.13764 D71 3.10445 0.00000 -0.00001 0.00000 -0.00001 3.10445 D72 -0.02645 0.00000 0.00000 0.00001 0.00001 -0.02644 D73 2.83195 0.00000 0.00000 0.00001 0.00001 2.83196 D74 -0.30743 0.00000 0.00001 0.00001 0.00001 -0.30741 D75 -0.32082 0.00000 -0.00001 0.00000 -0.00001 -0.32082 D76 2.82299 0.00000 -0.00001 0.00000 0.00000 2.82298 D77 3.13258 0.00000 0.00001 0.00001 0.00002 3.13259 D78 -0.02753 0.00000 0.00001 -0.00001 0.00000 -0.02753 D79 -0.01122 0.00000 0.00001 0.00001 0.00002 -0.01120 D80 3.11186 0.00000 0.00000 -0.00001 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 -0.00001 -0.00001 -3.13623 D82 -0.00114 0.00000 -0.00001 -0.00001 -0.00002 -0.00116 D83 0.00754 0.00000 0.00000 -0.00001 0.00000 0.00753 D84 -3.14056 0.00000 -0.00001 -0.00001 -0.00002 -3.14058 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13922 0.00000 0.00000 -0.00001 -0.00001 3.13921 D87 -3.11604 0.00000 -0.00001 0.00001 0.00001 -3.11603 D88 0.01589 0.00000 0.00000 0.00001 0.00001 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00001 -0.00001 0.00000 0.00040 D91 0.00603 0.00000 -0.00001 0.00000 -0.00001 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D94 0.00317 0.00000 0.00000 0.00001 0.00001 0.00318 D95 -0.00402 0.00000 0.00000 0.00001 0.00001 -0.00401 D96 3.14074 0.00000 0.00000 0.00001 0.00001 3.14075 D97 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D98 -3.13507 0.00000 0.00001 0.00000 0.00000 -3.13507 D99 3.13841 0.00000 0.00000 0.00000 -0.00001 3.13840 D100 0.00334 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 -0.00001 0.00000 -3.10966 D102 0.02721 0.00000 0.00001 -0.00001 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02215 0.00000 0.00000 0.00001 0.00001 -0.02213 D106 3.10872 0.00000 0.00000 0.00001 0.00001 3.10873 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D109 3.13916 0.00000 0.00001 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 -0.00001 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13726 0.00000 0.00000 0.00000 -0.00001 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00000 0.00001 0.00001 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00001 -0.00083 D116 3.14021 0.00000 0.00001 0.00001 0.00002 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14115 0.00000 0.00000 0.00000 0.00001 3.14116 D119 -3.14035 0.00000 -0.00001 -0.00001 -0.00001 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 -0.00001 0.00011 D121 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13176 D122 0.00072 0.00000 0.00000 -0.00001 -0.00001 0.00071 D123 -0.00872 0.00000 -0.00001 -0.00001 -0.00002 -0.00873 D124 -3.13977 0.00000 0.00000 -0.00001 -0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.300905D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992908 7.927833 6.677306 2 9 0 -2.006901 10.812469 2.835685 3 9 0 2.412118 9.469364 -0.000036 4 8 0 1.072976 8.393430 4.471295 5 7 0 1.117305 11.169754 5.084441 6 7 0 2.151899 10.906574 5.914636 7 7 0 2.699629 12.550976 4.462321 8 7 0 -0.511428 7.358192 6.486225 9 7 0 3.789716 4.281579 11.978430 10 6 0 3.071596 11.759391 5.503047 11 6 0 1.464022 12.145428 4.227325 12 6 0 -0.104832 10.396185 5.145367 13 6 0 -0.064462 9.169068 4.193484 14 6 0 -1.365215 8.319547 4.372200 15 6 0 -1.373846 7.104360 3.433553 16 6 0 -1.499417 7.859390 5.800391 17 6 0 -2.209283 7.235732 8.040567 18 6 0 -0.890985 7.007104 7.765328 19 6 0 2.997771 4.743982 11.268303 20 6 0 0.109631 6.428901 8.681362 21 6 0 -0.108418 6.398374 10.064193 22 6 0 0.832792 5.843466 10.916303 23 6 0 2.017437 5.315969 10.389525 24 6 0 2.251176 5.348717 9.010432 25 6 0 1.300503 5.902454 8.167268 26 6 0 0.062520 9.652424 2.751409 27 6 0 1.188035 9.325444 1.997197 28 6 0 1.313340 9.799654 0.701628 29 6 0 0.353063 10.600276 0.105850 30 6 0 -0.775467 10.932641 0.846898 31 6 0 -0.899164 10.457824 2.141334 32 1 0 4.042715 11.816705 5.974060 33 1 0 0.794473 12.524872 3.468935 34 1 0 0.904566 7.946436 5.320438 35 1 0 -2.219785 8.957181 4.135897 36 1 0 -2.757800 7.022130 8.945789 37 1 0 -1.011559 6.825539 10.485838 38 1 0 0.658224 5.825308 11.985860 39 1 0 3.169856 4.940169 8.605299 40 1 0 1.475296 5.924118 7.098110 41 1 0 1.961311 8.705379 2.430207 42 1 0 0.485581 10.953798 -0.909383 43 1 0 -1.558763 11.555945 0.432573 44 1 0 -0.946163 11.045217 4.900790 45 1 0 -0.210201 10.061483 6.177674 46 1 0 -0.494713 6.482382 3.614668 47 1 0 -2.270491 6.503058 3.599951 48 1 0 -1.365110 7.426786 2.389984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904221 0.000000 3 F 8.727973 5.419683 0.000000 4 O 4.649158 4.244127 4.789962 0.000000 5 N 5.471847 3.865904 5.515412 2.843569 0.000000 6 N 5.993630 5.175366 6.092342 3.092442 1.352358 7 N 7.660586 5.274445 5.430619 4.464445 2.190561 8 N 2.553183 5.243559 7.421304 2.764416 4.375588 9 N 9.348854 12.642906 13.126102 8.980260 10.105238 10 C 7.268970 5.814001 5.996920 4.048294 2.083784 11 C 6.607173 3.969981 5.092228 3.780203 1.344173 12 C 4.096411 3.020893 5.802518 2.419222 1.447666 13 C 4.035570 2.883999 4.879472 1.404478 2.488598 14 C 2.848918 2.997882 5.891246 2.441322 3.846280 15 C 3.717714 3.808972 5.631723 2.953904 5.045660 16 C 1.733257 4.215174 7.178933 2.944299 4.279991 17 C 1.718009 6.318608 9.539275 4.985298 5.939815 18 C 2.539608 6.326725 8.790569 4.077952 5.343036 19 C 8.191605 11.531796 12.233057 7.951265 9.114102 20 C 3.986074 7.607057 9.482222 4.744689 6.035638 21 C 4.704310 8.679850 10.820019 6.054457 7.004741 22 C 6.078623 9.902082 11.610679 6.935282 7.903221 23 C 6.760618 10.171888 11.195957 6.737078 7.951160 24 C 6.292514 9.279617 9.909297 5.591260 7.112211 25 C 4.975492 7.966991 8.981280 4.462841 6.105885 26 C 5.265217 2.373880 3.622786 2.358834 2.976222 27 C 6.429387 3.622419 2.346920 2.646327 3.596881 28 C 7.599750 4.074799 1.344893 4.030587 4.596156 29 C 7.843564 3.614754 2.351570 4.944245 5.068997 30 C 6.923841 2.342252 3.608209 4.795893 4.647104 31 C 5.599969 1.354613 4.065355 3.685075 3.637976 32 H 8.069564 6.888813 6.622589 4.774565 3.125379 33 H 6.765402 3.343804 4.897619 4.260411 2.133172 34 H 4.126952 4.781713 5.735806 0.974274 3.238939 35 H 2.848866 2.275513 6.230794 3.357467 4.114776 36 H 2.453893 7.229377 10.618136 6.047843 6.865074 37 H 4.432348 8.683960 11.343057 6.555783 7.251163 38 H 6.777324 10.756411 12.649783 7.952104 8.740907 39 H 7.114980 9.724770 9.753952 5.780303 7.444269 40 H 4.914956 7.361381 7.989373 3.627605 5.630250 41 H 6.571660 4.511202 2.587080 2.247775 3.718931 42 H 8.877736 4.500886 2.596536 5.987672 6.030890 43 H 7.363195 2.555099 4.506536 5.765312 5.380553 44 H 4.130769 2.333237 6.146501 3.360561 2.075364 45 H 3.541970 3.867945 6.737304 2.709368 2.045897 46 H 4.208331 4.652223 5.517048 2.616020 5.170134 47 H 3.467273 4.384587 6.609516 3.938466 5.954739 48 H 4.613231 3.474679 4.914445 3.348211 5.237584 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473370 6.432113 0.000000 9 N 9.129217 11.227783 7.624284 0.000000 10 C 1.320055 1.359440 5.759796 9.917860 0.000000 11 C 2.203396 1.321520 5.650015 11.283998 2.088249 12 C 2.438258 3.602037 3.345538 9.962262 3.475048 13 C 3.300538 4.376046 2.955623 9.967328 4.273124 14 C 4.630541 5.868225 2.474320 10.036595 5.726835 15 C 5.748346 6.878749 3.182296 10.375231 6.761218 16 C 4.757151 6.436877 1.302954 8.885034 6.016027 17 C 6.083961 8.071746 2.305144 7.760269 7.402040 18 C 5.281105 7.384908 1.379648 6.862047 6.588186 19 C 8.206996 10.361439 6.482040 1.159860 9.080726 20 C 5.645811 7.873258 2.463315 5.387456 6.876703 21 C 6.530829 8.781834 3.726328 4.831209 7.723798 22 C 7.238216 9.493663 4.871028 3.508705 8.325488 23 C 7.162233 9.377764 5.079526 2.595295 8.155158 24 C 6.362671 8.529886 4.247539 3.509260 7.353338 25 C 5.553417 7.738671 2.868479 4.832016 6.673721 26 C 3.993044 4.275882 4.420607 11.308222 4.589701 27 C 4.333051 4.331952 5.187449 11.481913 4.665070 28 C 5.394803 4.861520 6.538507 12.796400 5.475916 29 C 6.088647 5.318876 7.208858 13.881451 6.153348 30 C 5.852531 5.269401 6.681947 13.747310 6.096157 31 C 4.873209 4.766506 5.351275 12.525976 5.363033 32 H 2.099299 2.151369 6.393815 9.638184 1.080838 33 H 3.231555 2.148748 6.124051 12.220265 3.147835 34 H 3.266699 5.016014 1.926170 8.129215 4.389532 35 H 5.106434 6.101028 3.316518 10.930723 6.141677 36 H 6.955713 8.969568 3.347922 7.718647 8.262928 37 H 6.896246 9.101445 4.065803 5.634875 8.114386 38 H 8.056680 10.295901 5.827847 3.491332 9.113977 39 H 6.623737 8.678120 4.887654 3.492274 7.492357 40 H 5.165585 7.236132 2.525479 5.645529 6.256421 41 H 4.125873 4.411714 4.937675 10.680901 4.472367 42 H 7.024676 6.025628 8.283564 14.883936 6.961014 43 H 6.651594 5.946667 7.440749 14.657061 6.869593 44 H 3.262682 3.968799 4.036924 10.875125 4.124942 45 H 2.522476 4.196083 2.737467 9.113474 3.756089 46 H 5.645164 6.910149 3.002193 9.651548 6.643143 47 H 6.656294 7.875473 3.486565 10.576389 7.732315 48 H 6.074656 6.861049 4.184814 11.331498 6.938802 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346063 1.553554 0.000000 14 C 4.760561 2.549271 1.563836 0.000000 15 C 5.839173 3.921329 2.560273 1.535517 0.000000 16 C 5.443035 2.968038 2.521210 1.506481 2.487521 17 C 7.220742 4.774868 4.810207 3.917145 4.683994 18 C 6.668276 4.355238 4.256206 3.668885 4.359689 19 C 10.330013 8.891787 8.888853 8.909352 9.277162 20 C 7.372347 5.318702 5.261166 4.931388 5.495130 21 C 8.340877 6.338561 6.491833 6.137527 6.787129 22 C 9.211710 7.410134 7.553872 7.333996 7.902573 23 C 9.215231 7.603539 7.587595 7.528082 7.942588 24 C 8.348234 6.779855 6.569646 6.589181 6.879291 25 C 7.384079 5.594682 5.322110 5.229812 5.568194 26 C 3.218324 2.512414 1.526217 2.538100 3.003514 27 C 3.605822 3.567768 2.533156 3.629263 3.682331 28 C 4.237441 4.702540 3.806447 4.778961 4.684975 29 C 4.539634 5.064391 4.351027 5.133804 5.126134 30 C 4.232429 4.383421 3.849073 4.427620 4.658817 31 C 3.575475 3.107890 2.562995 3.125091 3.625034 32 H 3.131900 4.461698 5.200898 6.636398 7.615741 33 H 1.080476 2.854905 3.538950 4.812993 5.838220 34 H 4.374863 2.655335 1.924544 2.488026 3.075807 35 H 4.872752 2.750053 2.166478 1.092111 2.154494 36 H 8.144684 5.732861 5.869226 4.953817 5.683911 37 H 8.578969 6.487858 6.781064 6.303467 7.067087 38 H 10.039328 8.262416 8.510237 8.263375 8.882975 39 H 8.601877 7.243122 6.914370 7.064432 7.216365 40 H 6.851732 5.129268 4.619243 4.608380 4.789527 41 H 3.912911 3.807869 2.725420 3.871173 3.833176 42 H 5.363124 6.108971 5.433882 6.185455 6.093992 43 H 4.887214 5.066496 4.698358 5.102195 5.371841 44 H 2.733681 1.090367 2.190346 2.807898 4.226826 45 H 3.309035 1.090314 2.180517 2.761908 4.198672 46 H 6.023461 4.220533 2.781802 2.169517 1.092033 47 H 6.795331 4.715382 3.510904 2.171525 1.092348 48 H 5.800465 4.242378 2.824861 2.173983 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431306 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734890 6.613661 5.702191 0.000000 20 C 3.596571 2.537510 1.474676 4.227596 0.000000 21 C 4.716933 3.034776 2.503547 3.719584 1.400250 22 C 5.972914 4.411630 3.775461 2.453549 2.420880 23 C 6.316439 5.202716 4.266763 1.435435 2.792161 24 C 5.538482 4.939348 3.764799 2.453791 2.421012 25 C 4.155870 3.756632 2.486851 3.720106 1.399863 26 C 3.866640 6.243131 5.748588 10.258946 6.749641 27 C 4.882212 7.240925 6.555025 10.498492 7.364168 28 C 6.137883 8.534788 7.909060 11.834346 8.745687 29 C 6.585737 8.991413 8.551382 12.879868 9.539341 30 C 5.874187 8.214125 7.955367 12.694192 9.079972 31 C 4.527788 6.848303 6.598245 11.451448 7.747377 32 H 6.812175 8.021425 7.119150 8.896310 7.199102 33 H 5.697748 7.609033 7.193436 11.235075 8.049799 34 H 2.452970 4.195266 3.175505 7.072080 3.772352 35 H 2.120051 4.267312 4.329120 9.790054 5.699090 36 H 3.489708 1.079779 2.208781 6.611401 2.940069 37 H 4.822890 2.753570 2.729227 4.584742 2.161139 38 H 6.859514 5.077128 4.648611 2.675375 3.403673 39 H 6.179925 5.875684 4.633379 2.675760 3.403981 40 H 3.778660 4.023019 2.686508 4.593600 2.150938 41 H 4.904129 7.143519 6.283570 9.740578 6.905651 42 H 7.650925 10.059221 9.629223 13.898523 10.611240 43 H 6.517784 8.773197 8.654893 13.585944 9.854574 44 H 3.356317 5.095670 4.951260 9.788023 6.059521 45 H 2.579464 3.930849 3.509037 8.030031 4.423392 46 H 2.771816 4.805816 4.202421 8.590553 5.102889 47 H 2.697430 4.501070 4.416725 9.468503 5.611704 48 H 3.440357 5.716487 5.412508 10.249717 6.538506 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789243 2.426713 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005927 9.042509 8.998186 7.904902 6.702716 27 C 8.678995 9.581274 9.337824 8.132040 7.056860 28 C 10.062193 10.964576 10.698342 9.472412 8.421645 29 C 10.818389 11.820460 11.681096 10.510627 9.378360 30 C 10.293836 11.396452 11.419678 10.343310 9.121417 31 C 8.937344 10.064395 10.147802 9.122068 7.867771 32 H 7.957349 8.391004 8.115273 7.366413 6.878100 33 H 9.046912 10.005296 10.067695 9.182994 8.135528 34 H 5.091743 5.978406 5.818374 4.709305 3.526907 35 H 6.793384 8.061474 8.385723 7.534693 6.162446 36 H 2.942639 4.261986 5.272404 5.281509 4.281308 37 H 1.084397 2.133400 3.385690 3.873405 3.401983 38 H 2.146846 1.083862 2.157585 3.408491 3.872999 39 H 3.873217 3.408600 2.157025 1.083981 2.147636 40 H 3.395692 3.872714 3.390748 2.142440 1.083569 41 H 8.239163 9.026513 8.651127 7.392602 6.419262 42 H 11.896391 12.887316 12.719946 11.529830 10.419490 43 H 11.021440 12.176228 12.282809 11.252776 9.998143 44 H 6.996835 8.149190 8.469559 7.717658 6.493490 45 H 5.341700 6.429161 6.724728 6.024372 4.851622 46 H 6.461629 7.448782 7.319160 6.159494 4.928010 47 H 6.817034 7.974612 8.117501 7.145018 5.828646 48 H 7.844131 8.946272 8.938111 7.824718 6.542636 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394882 2.378962 2.720499 2.394067 1.384311 32 H 5.559815 5.492815 6.270289 7.037693 7.091138 33 H 3.049845 3.543620 3.918421 3.899904 3.446011 34 H 3.196771 3.609147 4.993487 5.876985 5.634935 35 H 2.758456 4.040160 4.998693 5.055747 4.099513 36 H 7.296780 8.316117 9.604947 10.031207 9.209440 37 H 8.304596 9.118375 10.487196 11.129015 10.480133 38 H 10.013829 10.597407 11.981590 12.807345 12.337618 39 H 8.131969 8.174672 9.461990 10.593006 10.567312 40 H 5.898306 6.137658 7.480707 8.486316 8.320390 41 H 2.146037 1.081634 2.145993 3.402901 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377266 2.162204 1.083386 44 H 2.752663 3.992904 4.928463 4.987726 4.059046 45 H 3.461358 4.469139 5.690063 6.121651 5.430987 46 H 3.332400 3.678431 4.770655 5.476092 5.248255 47 H 4.010170 4.743003 5.666715 5.989905 5.425458 48 H 2.668748 3.205890 3.956658 4.270881 3.875540 31 32 33 34 35 31 C 0.000000 32 H 6.399884 0.000000 33 H 2.983893 4.162719 0.000000 34 H 4.434773 5.025354 4.939864 0.000000 35 H 2.823871 7.125632 4.717945 3.490890 0.000000 36 H 7.845963 8.835504 8.537842 5.235498 5.212384 37 H 9.101477 8.415080 9.218518 5.622215 6.806281 38 H 10.990922 9.137470 10.837008 6.999123 8.928242 39 H 9.422542 7.414314 9.463213 4.995948 8.072185 40 H 7.124758 6.525159 7.563358 2.752384 5.623860 41 H 3.367021 5.154754 4.126621 3.169565 4.522648 42 H 3.386796 7.796127 4.661905 6.930400 6.063030 43 H 2.135603 7.883694 3.961822 6.556505 4.572212 44 H 2.821674 5.161009 2.696183 3.633696 2.562629 45 H 4.113855 4.605383 3.796699 2.539879 3.070304 46 H 4.258924 7.389857 6.180204 2.647845 3.061402 47 H 4.432637 8.586490 6.758210 3.889010 2.512475 48 H 3.076706 7.833362 5.640781 3.742863 2.474023 36 37 38 39 40 36 H 0.000000 37 H 2.336612 0.000000 38 H 4.726906 2.457378 0.000000 39 H 6.291868 4.957346 4.303482 0.000000 40 H 4.747489 4.298106 4.956559 2.472106 0.000000 41 H 8.219255 8.790049 10.064957 7.332745 5.455359 42 H 11.095132 12.212085 13.878708 11.571441 9.507742 43 H 9.719466 11.124042 13.085628 11.529171 9.238634 44 H 5.985756 7.000194 8.945375 8.242367 6.075964 45 H 4.836362 5.447365 7.241158 6.598940 4.561348 46 H 5.816678 6.899120 8.475722 6.380743 4.040663 47 H 5.393041 7.007449 8.908434 7.556025 5.157830 48 H 6.714306 8.125844 9.936773 8.085748 5.700207 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475716 5.984678 4.538842 0.000000 45 H 4.538502 7.176818 6.087546 1.771950 0.000000 46 H 3.518056 6.435960 6.082678 4.762078 4.411339 47 H 4.911890 6.909350 6.005872 4.906856 4.853024 48 H 3.563916 5.172108 4.573720 4.424105 4.756263 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774638 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319096 0.0729729 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4758425181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4333862873 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000000 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3664 3574. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3664 3574. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000335 0.000002042 0.000001099 2 9 0.000000140 0.000001912 0.000001331 3 9 -0.000001720 -0.000000598 -0.000000573 4 8 -0.000000376 -0.000000360 -0.000000421 5 7 0.000001314 -0.000000981 0.000000182 6 7 0.000001570 -0.000000831 -0.000000353 7 7 0.000002480 -0.000001642 -0.000000534 8 7 -0.000000079 0.000000845 0.000000143 9 7 0.000000014 -0.000003077 -0.000001785 10 6 0.000002331 -0.000001643 -0.000000646 11 6 0.000001805 -0.000000474 0.000000277 12 6 0.000000835 0.000000574 0.000000355 13 6 -0.000000204 0.000000563 0.000000426 14 6 -0.000000617 0.000001353 0.000000668 15 6 -0.000001867 0.000001425 0.000000574 16 6 -0.000000848 0.000001043 0.000000116 17 6 0.000000144 0.000001129 0.000000786 18 6 -0.000000225 0.000000013 0.000000795 19 6 -0.000000219 -0.000002656 -0.000001714 20 6 -0.000000079 -0.000000379 -0.000000017 21 6 0.000000407 -0.000000203 -0.000000179 22 6 0.000000472 -0.000001121 -0.000000468 23 6 -0.000000136 -0.000001705 -0.000001082 24 6 -0.000000288 -0.000001713 -0.000001228 25 6 -0.000000607 -0.000000966 -0.000000865 26 6 -0.000000042 0.000000365 0.000000374 27 6 -0.000001092 -0.000000101 -0.000000302 28 6 -0.000001050 0.000000095 -0.000000395 29 6 -0.000000671 0.000000659 0.000000442 30 6 -0.000000410 0.000001353 0.000000756 31 6 0.000000196 0.000001208 0.000000549 32 1 0.000002178 -0.000002409 -0.000001029 33 1 0.000001669 0.000000012 0.000000232 34 1 -0.000000392 -0.000000307 -0.000000406 35 1 -0.000000088 0.000001735 0.000001164 36 1 0.000000498 0.000001477 0.000001046 37 1 0.000000972 0.000000106 0.000000196 38 1 0.000000908 -0.000001186 -0.000000518 39 1 -0.000000996 -0.000002183 -0.000001609 40 1 -0.000000957 -0.000000936 -0.000000883 41 1 -0.000001069 -0.000000594 -0.000000613 42 1 -0.000000987 0.000000891 0.000000319 43 1 -0.000000071 0.000001964 0.000001225 44 1 0.000001290 0.000000925 0.000000930 45 1 0.000001293 0.000000211 0.000000289 46 1 -0.000001912 0.000000713 0.000000028 47 1 -0.000001910 0.000001935 0.000000726 48 1 -0.000001939 0.000001518 0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003077 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 0.000000976 RMS 0.000000152 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 DE= -2.47D-10 DEPred=-2.30D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00175 0.00295 0.00380 0.00576 0.00657 Eigenvalues --- 0.00777 0.00861 0.00997 0.01292 0.01404 Eigenvalues --- 0.01519 0.01587 0.01769 0.01854 0.01881 Eigenvalues --- 0.01921 0.01987 0.02048 0.02106 0.02170 Eigenvalues --- 0.02219 0.02251 0.02284 0.02383 0.02431 Eigenvalues --- 0.02442 0.02470 0.02578 0.02783 0.02882 Eigenvalues --- 0.02987 0.03451 0.03588 0.04141 0.04303 Eigenvalues --- 0.04768 0.04954 0.05056 0.05390 0.05467 Eigenvalues --- 0.05539 0.05806 0.06452 0.06833 0.07146 Eigenvalues --- 0.07590 0.07935 0.08286 0.08446 0.10211 Eigenvalues --- 0.11436 0.12285 0.12833 0.13313 0.13618 Eigenvalues --- 0.13971 0.14248 0.14467 0.14766 0.15019 Eigenvalues --- 0.15092 0.15619 0.15674 0.15951 0.16118 Eigenvalues --- 0.16934 0.17537 0.18149 0.18804 0.19402 Eigenvalues --- 0.20293 0.20482 0.20750 0.21362 0.21740 Eigenvalues --- 0.21949 0.22404 0.22484 0.22577 0.23176 Eigenvalues --- 0.24197 0.25212 0.25229 0.25506 0.26458 Eigenvalues --- 0.27221 0.27890 0.28357 0.28970 0.29572 Eigenvalues --- 0.31016 0.31607 0.32421 0.32603 0.33399 Eigenvalues --- 0.33763 0.34196 0.34284 0.34494 0.34950 Eigenvalues --- 0.35084 0.35183 0.35497 0.35603 0.35679 Eigenvalues --- 0.35722 0.35799 0.35873 0.36097 0.36254 Eigenvalues --- 0.36563 0.37253 0.37882 0.38528 0.39603 Eigenvalues --- 0.40347 0.41874 0.42058 0.43639 0.43919 Eigenvalues --- 0.44321 0.45051 0.45798 0.47093 0.47548 Eigenvalues --- 0.47959 0.48583 0.48769 0.50124 0.50503 Eigenvalues --- 0.50880 0.51532 0.53038 0.53953 0.57967 Eigenvalues --- 0.60622 0.66145 1.28653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 266 265 264 263 262 RFO step: Lambda=-1.48064094D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.80384 0.16970 -0.01269 0.03927 -0.00012 Iteration 1 RMS(Cart)= 0.00002746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24656 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91354 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05170 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12762 0.00000 0.00000 -0.00001 -0.00001 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D5 1.26449 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94998 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58259 0.00000 0.00000 -0.00001 -0.00001 -1.58260 D15 2.55897 0.00000 0.00000 -0.00001 -0.00001 2.55896 D16 0.51527 0.00000 0.00000 -0.00001 -0.00001 0.51526 D17 1.48601 0.00000 0.00000 -0.00001 -0.00001 1.48600 D18 -0.65561 0.00000 0.00000 -0.00001 -0.00001 -0.65563 D19 -2.69931 0.00000 0.00000 -0.00001 -0.00001 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 -0.00001 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13584 0.00000 0.00000 0.00001 0.00001 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95273 0.00000 0.00000 -0.00002 -0.00002 0.95271 D31 3.07486 0.00000 0.00000 -0.00002 -0.00002 3.07484 D32 -1.09202 0.00000 0.00000 -0.00002 -0.00002 -1.09204 D33 3.07681 0.00000 0.00000 -0.00002 -0.00002 3.07680 D34 -1.08424 0.00000 0.00000 -0.00001 -0.00002 -1.08426 D35 1.03207 0.00000 0.00000 -0.00002 -0.00002 1.03205 D36 -1.11122 0.00000 0.00000 -0.00002 -0.00002 -1.11124 D37 1.01091 0.00000 0.00000 -0.00001 -0.00002 1.01089 D38 3.12722 0.00000 0.00000 -0.00002 -0.00002 3.12720 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12830 0.00000 0.00000 0.00000 -0.00001 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 -0.00001 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04002 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02372 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02878 D49 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00001 2.04346 D51 -1.06626 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 0.00000 0.00001 0.00000 1.00706 D55 3.10352 0.00000 0.00000 0.00001 0.00000 3.10353 D56 -1.08916 0.00000 0.00000 0.00000 0.00000 -1.08916 D57 -1.13153 0.00000 0.00000 0.00000 0.00000 -1.13153 D58 0.96494 0.00000 0.00000 0.00000 0.00000 0.96494 D59 3.05544 0.00000 0.00000 0.00000 0.00000 3.05544 D60 3.08503 0.00000 0.00000 0.00000 0.00000 3.08503 D61 -1.10169 0.00000 0.00000 0.00000 0.00000 -1.10169 D62 0.98881 0.00000 0.00000 0.00000 0.00000 0.98881 D63 2.36966 0.00000 0.00000 0.00003 0.00002 2.36969 D64 -0.78752 0.00000 0.00000 0.00002 0.00002 -0.78751 D65 -1.76458 0.00000 0.00000 0.00003 0.00003 -1.76456 D66 1.36142 0.00000 0.00000 0.00002 0.00002 1.36144 D67 0.30963 0.00000 0.00000 0.00002 0.00002 0.30966 D68 -2.84755 0.00000 0.00000 0.00002 0.00002 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83196 0.00000 0.00000 0.00000 0.00000 2.83197 D74 -0.30741 0.00000 0.00000 0.00001 0.00000 -0.30741 D75 -0.32082 0.00000 0.00000 0.00000 0.00001 -0.32082 D76 2.82298 0.00000 0.00000 0.00001 0.00001 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 -0.00001 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02213 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10873 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.594958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992915 7.927803 6.677296 2 9 0 -2.006906 10.812479 2.835687 3 9 0 2.412094 9.469355 -0.000055 4 8 0 1.072972 8.393431 4.471284 5 7 0 1.117317 11.169740 5.084448 6 7 0 2.151891 10.906553 5.914666 7 7 0 2.699674 12.550932 4.462345 8 7 0 -0.511425 7.358203 6.486226 9 7 0 3.789725 4.281623 11.978449 10 6 0 3.071609 11.759351 5.503086 11 6 0 1.464066 12.145401 4.227329 12 6 0 -0.104831 10.396189 5.145360 13 6 0 -0.064466 9.169070 4.193479 14 6 0 -1.365220 8.319552 4.372200 15 6 0 -1.373860 7.104369 3.433548 16 6 0 -1.499418 7.859391 5.800389 17 6 0 -2.209289 7.235702 8.040557 18 6 0 -0.890985 7.007098 7.765323 19 6 0 2.997781 4.744015 11.268313 20 6 0 0.109634 6.428905 8.681360 21 6 0 -0.108428 6.398359 10.064189 22 6 0 0.832785 5.843459 10.916302 23 6 0 2.017446 5.315991 10.389530 24 6 0 2.251198 5.348759 9.010439 25 6 0 1.300522 5.902486 8.167272 26 6 0 0.062511 9.652426 2.751403 27 6 0 1.188020 9.325439 1.997185 28 6 0 1.313322 9.799650 0.701615 29 6 0 0.353047 10.600280 0.105844 30 6 0 -0.775478 10.932650 0.846896 31 6 0 -0.899172 10.457831 2.141331 32 1 0 4.042718 11.816658 5.974120 33 1 0 0.794537 12.524847 3.468923 34 1 0 0.904565 7.946440 5.320429 35 1 0 -2.219789 8.957190 4.135902 36 1 0 -2.757808 7.022084 8.945773 37 1 0 -1.011582 6.825500 10.485829 38 1 0 0.658205 5.825284 11.985857 39 1 0 3.169889 4.940234 8.605311 40 1 0 1.475324 5.924164 7.098116 41 1 0 1.961294 8.705369 2.430190 42 1 0 0.485565 10.953804 -0.909389 43 1 0 -1.558772 11.555959 0.432576 44 1 0 -0.946152 11.045232 4.900774 45 1 0 -0.210216 10.061489 6.177666 46 1 0 -0.494728 6.482387 3.614658 47 1 0 -2.270507 6.503071 3.599949 48 1 0 -1.365127 7.426800 2.389982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904236 0.000000 3 F 8.727974 5.419684 0.000000 4 O 4.649165 4.244127 4.789962 0.000000 5 N 5.471867 3.865919 5.515426 2.843560 0.000000 6 N 5.993629 5.175380 6.092386 3.092443 1.352358 7 N 7.660607 5.274479 5.430638 4.464421 2.190561 8 N 2.553183 5.243560 7.421305 2.764417 4.375568 9 N 9.348853 12.642907 13.126118 8.980269 10.105205 10 C 7.268974 5.814026 5.996966 4.048282 2.083784 11 C 6.607204 3.970012 5.092224 3.780178 1.344173 12 C 4.096436 3.020890 5.802519 2.419223 1.447666 13 C 4.035580 2.884001 4.879472 1.404478 2.488597 14 C 2.848917 2.997885 5.891244 2.441323 3.846279 15 C 3.717699 3.808971 5.631717 2.953906 5.045659 16 C 1.733257 4.215179 7.178932 2.944301 4.279987 17 C 1.718008 6.318620 9.539278 4.985306 5.939826 18 C 2.539608 6.326730 8.790571 4.077958 5.343029 19 C 8.191604 11.531796 12.233069 7.951272 9.114070 20 C 3.986073 7.607060 9.482227 4.744694 6.035621 21 C 4.704308 8.679857 10.820030 6.054470 7.004738 22 C 6.078621 9.902088 11.610693 6.935294 7.903211 23 C 6.760618 10.171889 11.195966 6.737084 7.951132 24 C 6.292515 9.279614 9.909299 5.591258 7.112166 25 C 4.975494 7.966989 8.981279 4.462837 6.105844 26 C 5.265225 2.373881 3.622786 2.358833 2.976232 27 C 6.429390 3.622420 2.346920 2.646326 3.596893 28 C 7.599753 4.074800 1.344892 4.030586 4.596171 29 C 7.843570 3.614754 2.351570 4.944243 5.069013 30 C 6.923850 2.342252 3.608209 4.795893 4.647121 31 C 5.599980 1.354613 4.065354 3.685075 3.637991 32 H 8.069560 6.888838 6.622653 4.774557 3.125379 33 H 6.765446 3.343841 4.897584 4.260382 2.133172 34 H 4.126958 4.781713 5.735806 0.974274 3.238921 35 H 2.848868 2.275516 6.230794 3.357466 4.114778 36 H 2.453893 7.229391 10.618138 6.047853 6.865091 37 H 4.432344 8.683971 11.343073 6.555801 7.251176 38 H 6.777321 10.756418 12.649801 7.952120 8.740906 39 H 7.114982 9.724764 9.753949 5.780295 7.444211 40 H 4.914959 7.361375 7.989365 3.627590 5.630195 41 H 6.571660 4.511203 2.587080 2.247774 3.718939 42 H 8.877742 4.500886 2.596535 5.987671 6.030906 43 H 7.363207 2.555098 4.506536 5.765312 5.380569 44 H 4.130815 2.333229 6.146489 3.360561 2.075365 45 H 3.541986 3.867933 6.737311 2.709378 2.045895 46 H 4.208316 4.652222 5.517041 2.616023 5.170131 47 H 3.467248 4.384584 6.609509 3.938468 5.954736 48 H 4.613216 3.474673 4.914439 3.348211 5.237583 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473334 6.432082 0.000000 9 N 9.129165 11.227711 7.624287 0.000000 10 C 1.320055 1.359440 5.759757 9.917783 0.000000 11 C 2.203396 1.321520 5.649995 11.283950 2.088249 12 C 2.438257 3.602037 3.345534 9.962257 3.475046 13 C 3.300541 4.376042 2.955622 9.967331 4.273124 14 C 4.630534 5.868225 2.474322 10.036601 5.726829 15 C 5.748345 6.878746 3.182306 10.375251 6.761216 16 C 4.757133 6.436870 1.302955 8.885036 6.016009 17 C 6.083950 8.071752 2.305144 7.760267 7.402030 18 C 5.281077 7.384890 1.379648 6.862047 6.588155 19 C 8.206944 10.361371 6.482041 1.159860 9.080651 20 C 5.645772 7.873221 2.463315 5.387456 6.876655 21 C 6.530804 8.781814 3.726329 4.831207 7.723765 22 C 7.238185 9.493631 4.871029 3.508701 8.325445 23 C 7.162183 9.377703 5.079527 2.595295 8.155089 24 C 6.362605 8.529805 4.247541 3.509263 7.353250 25 C 5.553355 7.738601 2.868481 4.832018 6.673643 26 C 3.993066 4.275896 4.420607 11.308228 4.589724 27 C 4.333086 4.331964 5.187449 11.481924 4.665102 28 C 5.394843 4.861544 6.538508 12.796412 5.475958 29 C 6.088683 5.318909 7.208859 13.881460 6.153393 30 C 5.852561 5.269439 6.681949 13.747316 6.096197 31 C 4.873233 4.766536 5.351276 12.525980 5.363064 32 H 2.099299 2.151369 6.393770 9.638087 1.080838 33 H 3.231555 2.148747 6.124040 12.220226 3.147834 34 H 3.266681 5.015981 1.926170 8.129222 4.389503 35 H 5.106428 6.101038 3.316518 10.930724 6.141677 36 H 6.955707 8.969582 3.347922 7.718643 8.262924 37 H 6.896238 9.101448 4.065803 5.634871 8.114375 38 H 8.056659 10.295881 5.827848 3.491327 9.113945 39 H 6.623659 8.678018 4.887655 3.492280 7.492251 40 H 5.165510 7.236047 2.525480 5.645533 6.256329 41 H 4.125908 4.411713 4.937675 10.680915 4.472392 42 H 7.024714 6.025664 8.283566 14.883946 6.961061 43 H 6.651621 5.946710 7.440750 14.657065 6.869633 44 H 3.262680 3.968803 4.036933 10.875128 4.124942 45 H 2.522469 4.196083 2.737461 9.113477 3.756084 46 H 5.645164 6.910138 3.002206 9.651575 6.643137 47 H 6.656288 7.875471 3.486577 10.576413 7.732309 48 H 6.074660 6.861051 4.184822 11.331520 6.938807 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346057 1.553553 0.000000 14 C 4.760563 2.549270 1.563836 0.000000 15 C 5.839170 3.921328 2.560273 1.535517 0.000000 16 C 5.443036 2.968043 2.521212 1.506481 2.487521 17 C 7.220760 4.774891 4.810217 3.917145 4.683985 18 C 6.668270 4.355248 4.256211 3.668886 4.359691 19 C 10.329968 8.891783 8.888855 8.909356 9.277179 20 C 7.372327 5.318706 5.261169 4.931390 5.495138 21 C 8.340873 6.338575 6.491842 6.137529 6.787133 22 C 9.211696 7.410144 7.553880 7.333999 7.902580 23 C 9.215193 7.603537 7.587597 7.528086 7.942602 24 C 8.348176 6.779841 6.569641 6.589185 6.879311 25 C 7.384029 5.594670 5.322105 5.229816 5.568212 26 C 3.218328 2.512413 1.526217 2.538100 3.003511 27 C 3.605818 3.567769 2.533156 3.629262 3.682326 28 C 4.237444 4.702540 3.806447 4.778961 4.684970 29 C 4.539647 5.064388 4.351027 5.133805 5.126131 30 C 4.232452 4.383418 3.849074 4.427622 4.658815 31 C 3.575496 3.107888 2.562996 3.125093 3.625032 32 H 3.131900 4.461697 5.200901 6.636392 7.615740 33 H 1.080476 2.854906 3.538941 4.812999 5.838217 34 H 4.374835 2.655333 1.924542 2.488027 3.075813 35 H 4.872765 2.750050 2.166478 1.092111 2.154493 36 H 8.144711 5.732889 5.869237 4.953817 5.683899 37 H 8.578986 6.487883 6.781079 6.303469 7.067085 38 H 10.039325 8.262432 8.510248 8.263377 8.882980 39 H 8.601801 7.243100 6.914360 7.064436 7.216389 40 H 6.851666 5.129245 4.619230 4.608384 4.789550 41 H 3.912897 3.807873 2.725420 3.871170 3.833169 42 H 5.363137 6.108968 5.433882 6.185456 6.093990 43 H 4.887242 5.066492 4.698359 5.102198 5.371841 44 H 2.733688 1.090367 2.190347 2.807906 4.226829 45 H 3.309036 1.090314 2.180516 2.761899 4.198667 46 H 6.023451 4.220535 2.781803 2.169517 1.092033 47 H 6.795331 4.715381 3.510904 2.171525 1.092348 48 H 5.800463 4.242373 2.824859 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226557 1.365993 0.000000 19 C 7.734892 6.613659 5.702191 0.000000 20 C 3.596572 2.537510 1.474676 4.227596 0.000000 21 C 4.716933 3.034774 2.503547 3.719583 1.400250 22 C 5.972915 4.411628 3.775461 2.453548 2.420880 23 C 6.316440 5.202716 4.266764 1.435435 2.792161 24 C 5.538484 4.939349 3.764800 2.453792 2.421013 25 C 4.155872 3.756634 2.486853 3.720107 1.399864 26 C 3.866642 6.243138 5.748592 10.258950 6.749645 27 C 4.882212 7.240929 6.555028 10.498500 7.364172 28 C 6.137883 8.534792 7.909063 11.834354 8.745691 29 C 6.585739 8.991419 8.551386 12.879874 9.539345 30 C 5.874190 8.214134 7.955371 12.694196 9.079976 31 C 4.527791 6.848312 6.598250 11.451451 7.747381 32 H 6.812153 8.021404 7.119109 8.896216 7.199041 33 H 5.697758 7.609064 7.193441 11.235039 8.049789 34 H 2.452972 4.195274 3.175511 7.072086 3.772358 35 H 2.120051 4.267313 4.329120 9.790054 5.699090 36 H 3.489709 1.079779 2.208781 6.611399 2.940068 37 H 4.822889 2.753566 2.729226 4.584741 2.161139 38 H 6.859514 5.077125 4.648611 2.675374 3.403672 39 H 6.179927 5.875686 4.633380 2.675761 3.403981 40 H 3.778662 4.023021 2.686509 4.593601 2.150938 41 H 4.904126 7.143522 6.283572 9.740588 6.905655 42 H 7.650927 10.059227 9.629227 13.898530 10.611245 43 H 6.517788 8.773207 8.654898 13.585946 9.854577 44 H 3.356337 5.095711 4.951284 9.788028 6.059537 45 H 2.579461 3.930869 3.509047 8.030035 4.423399 46 H 2.771816 4.805807 4.202424 8.590576 5.102900 47 H 2.697428 4.501055 4.416726 9.468524 5.611712 48 H 3.440356 5.716478 5.412509 10.249735 6.538514 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426713 1.399144 0.000000 25 C 2.414399 2.789162 2.407568 1.386120 0.000000 26 C 8.005937 9.042518 8.998190 7.904900 6.702713 27 C 8.679006 9.581286 9.337830 8.132040 7.056858 28 C 10.062204 10.964588 10.698349 9.472412 8.421644 29 C 10.818398 11.820470 11.681101 10.510626 9.378358 30 C 10.293845 11.396460 11.419682 10.343309 9.121416 31 C 8.937352 10.064403 10.147805 9.122066 7.867769 32 H 7.957302 8.390945 8.115186 7.366308 6.878008 33 H 9.046919 10.005292 10.067666 9.182946 8.135488 34 H 5.091755 5.978417 5.818380 4.709303 3.526903 35 H 6.793383 8.061474 8.385723 7.534694 6.162447 36 H 2.942636 4.261983 5.272403 5.281509 4.281309 37 H 1.084397 2.133401 3.385690 3.873406 3.401983 38 H 2.146846 1.083862 2.157585 3.408491 3.872999 39 H 3.873218 3.408600 2.157025 1.083981 2.147636 40 H 3.395692 3.872714 3.390749 2.142441 1.083569 41 H 8.239174 9.026526 8.651135 7.392602 6.419259 42 H 11.896400 12.887326 12.719951 11.529830 10.419489 43 H 11.021448 12.176235 12.282811 11.252774 9.998142 44 H 6.996862 8.149211 8.469566 7.717655 6.493488 45 H 5.341718 6.429176 6.724732 6.024366 4.851615 46 H 6.461636 7.448794 7.319179 6.159519 4.928033 47 H 6.817034 7.974618 8.117518 7.145044 5.828670 48 H 7.844135 8.946280 8.938125 7.824738 6.542653 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785968 2.380731 1.390395 0.000000 31 C 1.394883 2.378963 2.720499 2.394067 1.384311 32 H 5.559843 5.492858 6.270345 7.037749 7.091186 33 H 3.049835 3.543593 3.918396 3.899893 3.446022 34 H 3.196770 3.609147 4.993487 5.876984 5.634935 35 H 2.758457 4.040159 4.998694 5.055749 4.099516 36 H 7.296789 8.316122 9.604952 10.031214 9.209450 37 H 8.304610 9.118390 10.487211 11.129029 10.480146 38 H 10.013841 10.597422 11.981605 12.807358 12.337629 39 H 8.131962 8.174666 9.461986 10.593001 10.567307 40 H 5.898296 6.137647 7.480699 8.486309 8.320384 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404877 2.147694 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162205 1.083386 44 H 2.752654 3.992895 4.928451 4.987710 4.059031 45 H 3.461357 4.469145 5.690066 6.121649 5.430981 46 H 3.332397 3.678425 4.770649 5.476088 5.248253 47 H 4.010167 4.742997 5.666709 5.989902 5.425456 48 H 2.668743 3.205882 3.956651 4.270876 3.875536 31 32 33 34 35 31 C 0.000000 32 H 6.399919 0.000000 33 H 2.983908 4.162719 0.000000 34 H 4.434773 5.025326 4.939837 0.000000 35 H 2.823874 7.125630 4.717966 3.490889 0.000000 36 H 7.845974 8.835487 8.537883 5.235506 5.212385 37 H 9.101490 8.415055 9.218547 5.622231 6.806280 38 H 10.990932 9.137422 10.837015 6.999137 8.928241 39 H 9.422536 7.414190 9.463146 4.995940 8.072187 40 H 7.124751 6.525057 7.563301 2.752369 5.623862 41 H 3.367021 5.154792 4.126584 3.169564 4.522646 42 H 3.386796 7.796188 4.661894 6.930400 6.063033 43 H 2.135603 7.883740 3.961844 6.556505 4.572217 44 H 2.821661 5.161007 2.696193 3.633700 2.562636 45 H 4.113848 4.605377 3.796702 2.539886 3.070287 46 H 4.258922 7.389853 6.180191 2.647854 3.061402 47 H 4.432634 8.586484 6.758213 3.889016 2.512472 48 H 3.076701 7.833370 5.640775 3.742867 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726901 2.457377 0.000000 39 H 6.291869 4.957346 4.303482 0.000000 40 H 4.747491 4.298105 4.956559 2.472106 0.000000 41 H 8.219258 8.790065 10.064974 7.332740 5.455346 42 H 11.095139 12.212099 13.878721 11.571437 9.507736 43 H 9.719477 11.124053 13.085638 11.529165 9.238629 44 H 5.985803 7.000233 8.945402 8.242354 6.075952 45 H 4.836386 5.447393 7.241179 6.598926 4.561330 46 H 5.816665 6.899120 8.475731 6.380775 4.040693 47 H 5.393021 7.007439 8.908434 7.556059 5.157863 48 H 6.714295 8.125842 9.936778 8.085772 5.700229 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518487 0.000000 44 H 4.475711 5.984661 4.538825 0.000000 45 H 4.538512 7.176816 6.087536 1.771949 0.000000 46 H 3.518048 6.435957 6.082677 4.762083 4.411341 47 H 4.911883 6.909347 6.005871 4.906861 4.853016 48 H 3.563908 5.172104 4.573717 4.424101 4.756254 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774639 1.771160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319094 0.0729730 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4754034782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4329472867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000005 -0.000010 0.000011 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2374 2264. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 3665 3515. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 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 0.000000326 0.000002095 0.000000900 2 9 0.000000502 0.000001796 0.000001181 3 9 -0.000001435 -0.000000708 -0.000000714 4 8 -0.000000355 -0.000000583 0.000000089 5 7 0.000001610 -0.000000764 -0.000000054 6 7 0.000001946 -0.000001019 -0.000000779 7 7 0.000002574 -0.000001872 0.000000089 8 7 -0.000000448 0.000000593 -0.000000055 9 7 0.000000080 -0.000003119 -0.000002099 10 6 0.000002295 -0.000001134 -0.000000526 11 6 0.000001381 -0.000000547 0.000000266 12 6 0.000000473 0.000000627 0.000000643 13 6 -0.000000717 0.000000586 -0.000000079 14 6 -0.000000126 0.000001489 0.000000616 15 6 -0.000002078 0.000001522 0.000000581 16 6 -0.000000827 0.000000881 0.000000561 17 6 0.000000412 0.000001110 0.000000659 18 6 -0.000000082 0.000000321 0.000000846 19 6 -0.000000103 -0.000002724 -0.000001174 20 6 0.000000285 -0.000000547 -0.000000435 21 6 0.000000557 -0.000000449 -0.000000084 22 6 0.000000194 -0.000000914 -0.000000406 23 6 -0.000000267 -0.000001499 -0.000001170 24 6 -0.000000480 -0.000001828 -0.000001476 25 6 -0.000001053 -0.000000850 -0.000000779 26 6 -0.000000377 0.000000426 0.000000132 27 6 -0.000000988 -0.000000085 -0.000000176 28 6 -0.000001174 0.000000359 -0.000000101 29 6 -0.000000868 0.000000698 0.000000090 30 6 -0.000000226 0.000001277 0.000000965 31 6 0.000000054 0.000001280 0.000000786 32 1 0.000002255 -0.000002522 -0.000001113 33 1 0.000001593 0.000000033 0.000000168 34 1 -0.000000269 -0.000000258 -0.000000442 35 1 -0.000000306 0.000001961 0.000001176 36 1 0.000000517 0.000001561 0.000001073 37 1 0.000000961 0.000000180 0.000000286 38 1 0.000001053 -0.000001142 -0.000000513 39 1 -0.000000944 -0.000002245 -0.000001611 40 1 -0.000000883 -0.000000920 -0.000000771 41 1 -0.000001012 -0.000000572 -0.000000604 42 1 -0.000001081 0.000000852 0.000000379 43 1 -0.000000118 0.000001905 0.000001126 44 1 0.000001450 0.000000729 0.000000948 45 1 0.000001318 0.000000199 0.000000450 46 1 -0.000001803 0.000000635 0.000000024 47 1 -0.000001909 0.000001821 0.000000654 48 1 -0.000001906 0.000001362 0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003119 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 0.000000496 RMS 0.000000130 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 DE= -1.11D-10 DEPred=-3.59D-11 R= 3.09D+00 Trust test= 3.09D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00200 0.00337 0.00417 0.00661 0.00699 Eigenvalues --- 0.00840 0.00855 0.01138 0.01343 0.01527 Eigenvalues --- 0.01589 0.01635 0.01869 0.01893 0.01950 Eigenvalues --- 0.01959 0.02012 0.02039 0.02110 0.02181 Eigenvalues --- 0.02208 0.02267 0.02293 0.02350 0.02426 Eigenvalues --- 0.02513 0.02629 0.02639 0.02784 0.02815 Eigenvalues --- 0.02997 0.03348 0.03635 0.04292 0.04658 Eigenvalues --- 0.04726 0.05081 0.05199 0.05506 0.05538 Eigenvalues --- 0.05589 0.05874 0.06289 0.06711 0.07001 Eigenvalues --- 0.07826 0.08039 0.08259 0.08820 0.10707 Eigenvalues --- 0.11922 0.12651 0.12844 0.13172 0.13665 Eigenvalues --- 0.14106 0.14328 0.14412 0.14885 0.15136 Eigenvalues --- 0.15223 0.15499 0.15683 0.15959 0.16560 Eigenvalues --- 0.17411 0.18028 0.18347 0.19139 0.19576 Eigenvalues --- 0.20097 0.20507 0.21226 0.21485 0.21778 Eigenvalues --- 0.22300 0.22495 0.22661 0.22835 0.23057 Eigenvalues --- 0.23595 0.24425 0.25213 0.25284 0.26422 Eigenvalues --- 0.27042 0.27064 0.28312 0.29106 0.29665 Eigenvalues --- 0.30635 0.31348 0.32384 0.32633 0.33143 Eigenvalues --- 0.33820 0.34117 0.34381 0.34724 0.34865 Eigenvalues --- 0.35110 0.35299 0.35471 0.35534 0.35603 Eigenvalues --- 0.35726 0.35812 0.35892 0.36118 0.36386 Eigenvalues --- 0.37038 0.37458 0.37799 0.38315 0.39508 Eigenvalues --- 0.40507 0.41810 0.42150 0.42948 0.43488 Eigenvalues --- 0.43708 0.45333 0.45902 0.46854 0.47234 Eigenvalues --- 0.47891 0.48516 0.49277 0.49559 0.49888 Eigenvalues --- 0.50730 0.51517 0.52437 0.53463 0.57454 Eigenvalues --- 0.59212 0.63778 1.28300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 267 266 265 264 263 RFO step: Lambda=-1.02141400D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.54040 0.32967 0.07672 0.01969 0.03352 Iteration 1 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24656 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91354 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00001 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 0.00000 0.00000 1.26448 D6 -0.84895 0.00000 0.00000 0.00000 0.00000 -0.84895 D7 -2.94999 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58260 0.00000 0.00000 0.00000 0.00000 -1.58260 D15 2.55896 0.00000 0.00001 0.00000 0.00000 2.55896 D16 0.51526 0.00000 0.00000 -0.00001 0.00000 0.51526 D17 1.48600 0.00000 0.00001 0.00000 0.00000 1.48600 D18 -0.65563 0.00000 0.00001 -0.00001 0.00000 -0.65563 D19 -2.69932 0.00000 0.00001 -0.00001 0.00000 -2.69933 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 -0.00001 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95271 0.00000 0.00001 0.00000 0.00001 0.95271 D31 3.07484 0.00000 0.00001 0.00000 0.00001 3.07484 D32 -1.09204 0.00000 0.00001 0.00000 0.00001 -1.09203 D33 3.07680 0.00000 0.00001 0.00000 0.00001 3.07680 D34 -1.08426 0.00000 0.00001 0.00000 0.00001 -1.08425 D35 1.03205 0.00000 0.00001 0.00000 0.00001 1.03206 D36 -1.11124 0.00000 0.00001 0.00000 0.00001 -1.11123 D37 1.01089 0.00000 0.00001 0.00000 0.00001 1.01090 D38 3.12720 0.00000 0.00001 0.00000 0.00001 3.12721 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00000 0.00000 0.00000 1.04002 D45 1.02372 0.00000 0.00000 0.00000 0.00000 1.02373 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04346 0.00000 0.00000 0.00000 -0.00001 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00706 0.00000 0.00000 -0.00001 -0.00001 1.00705 D55 3.10353 0.00000 0.00000 -0.00001 -0.00001 3.10352 D56 -1.08916 0.00000 0.00000 -0.00001 -0.00001 -1.08916 D57 -1.13153 0.00000 0.00000 -0.00001 -0.00001 -1.13154 D58 0.96494 0.00000 0.00000 -0.00001 -0.00001 0.96493 D59 3.05544 0.00000 0.00000 -0.00001 -0.00001 3.05543 D60 3.08503 0.00000 0.00000 -0.00001 -0.00001 3.08502 D61 -1.10169 0.00000 0.00000 -0.00001 -0.00001 -1.10170 D62 0.98881 0.00000 0.00000 -0.00001 -0.00001 0.98880 D63 2.36969 0.00000 -0.00001 0.00000 -0.00002 2.36967 D64 -0.78751 0.00000 -0.00001 0.00000 -0.00001 -0.78751 D65 -1.76456 0.00000 -0.00001 0.00000 -0.00002 -1.76457 D66 1.36144 0.00000 -0.00001 0.00000 -0.00001 1.36143 D67 0.30966 0.00000 -0.00001 0.00000 -0.00001 0.30964 D68 -2.84754 0.00000 -0.00001 0.00000 -0.00001 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 0.00000 0.00000 0.00000 2.83197 D74 -0.30741 0.00000 0.00000 0.00000 0.00000 -0.30741 D75 -0.32082 0.00000 0.00000 0.00000 0.00000 -0.32082 D76 2.82299 0.00000 0.00000 0.00000 0.00000 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10873 0.00000 0.00000 0.00000 0.00000 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.824696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992911 7.927819 6.677302 2 9 0 -2.006908 10.812470 2.835682 3 9 0 2.412110 9.469367 -0.000040 4 8 0 1.072971 8.393431 4.471289 5 7 0 1.117309 11.169743 5.084444 6 7 0 2.151891 10.906561 5.914654 7 7 0 2.699657 12.550940 4.462329 8 7 0 -0.511428 7.358197 6.486225 9 7 0 3.789723 4.281602 11.978438 10 6 0 3.071603 11.759363 5.503067 11 6 0 1.464049 12.145405 4.227322 12 6 0 -0.104835 10.396187 5.145363 13 6 0 -0.064469 9.169069 4.193481 14 6 0 -1.365221 8.319549 4.372199 15 6 0 -1.373855 7.104364 3.433550 16 6 0 -1.499419 7.859388 5.800390 17 6 0 -2.209286 7.235716 8.040563 18 6 0 -0.890986 7.007100 7.765326 19 6 0 2.997776 4.743999 11.268309 20 6 0 0.109633 6.428903 8.681361 21 6 0 -0.108422 6.398367 10.064191 22 6 0 0.832788 5.843465 10.916303 23 6 0 2.017442 5.315982 10.389528 24 6 0 2.251190 5.348742 9.010436 25 6 0 1.300515 5.902473 8.167270 26 6 0 0.062512 9.652425 2.751405 27 6 0 1.188027 9.325444 1.997192 28 6 0 1.313333 9.799658 0.701625 29 6 0 0.353058 10.600285 0.105850 30 6 0 -0.775472 10.932648 0.846897 31 6 0 -0.899171 10.457827 2.141331 32 1 0 4.042716 11.816672 5.974093 33 1 0 0.794514 12.524847 3.468918 34 1 0 0.904563 7.946440 5.320434 35 1 0 -2.219790 8.957185 4.135901 36 1 0 -2.757803 7.022108 8.945783 37 1 0 -1.011570 6.825520 10.485833 38 1 0 0.658215 5.825298 11.985859 39 1 0 3.169877 4.940207 8.605307 40 1 0 1.475314 5.924145 7.098113 41 1 0 1.961302 8.705377 2.430200 42 1 0 0.485578 10.953812 -0.909382 43 1 0 -1.558767 11.555955 0.432575 44 1 0 -0.946161 11.045226 4.900782 45 1 0 -0.210213 10.061486 6.177669 46 1 0 -0.494717 6.482389 3.614657 47 1 0 -2.270496 6.503058 3.599953 48 1 0 -1.365128 7.426793 2.389982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904229 0.000000 3 F 8.727974 5.419683 0.000000 4 O 4.649160 4.244127 4.789960 0.000000 5 N 5.471854 3.865916 5.515412 2.843560 0.000000 6 N 5.993624 5.175377 6.092360 3.092442 1.352358 7 N 7.660594 5.274468 5.430609 4.464423 2.190561 8 N 2.553182 5.243561 7.421304 2.764416 4.375576 9 N 9.348854 12.642910 13.126106 8.980265 10.105219 10 C 7.268968 5.814020 5.996933 4.048283 2.083785 11 C 6.607188 3.970002 5.092209 3.780181 1.344173 12 C 4.096421 3.020894 5.802515 2.419222 1.447666 13 C 4.035573 2.884000 4.879471 1.404478 2.488597 14 C 2.848917 2.997883 5.891247 2.441322 3.846278 15 C 3.717708 3.808969 5.631723 2.953905 5.045657 16 C 1.733256 4.215178 7.178933 2.944300 4.279988 17 C 1.718008 6.318616 9.539276 4.985301 5.939819 18 C 2.539608 6.326730 8.790569 4.077955 5.343031 19 C 8.191604 11.531799 12.233061 7.951270 9.114084 20 C 3.986073 7.607060 9.482222 4.744691 6.035626 21 C 4.704308 8.679855 10.820022 6.054463 7.004736 22 C 6.078621 9.902087 11.610684 6.935288 7.903213 23 C 6.760618 10.171891 11.195959 6.737081 7.951143 24 C 6.292515 9.279618 9.909295 5.591260 7.112184 25 C 4.975494 7.966992 8.981277 4.462838 6.105860 26 C 5.265220 2.373880 3.622785 2.358833 2.976226 27 C 6.429388 3.622419 2.346919 2.646326 3.596882 28 C 7.599753 4.074799 1.344893 4.030586 4.596157 29 C 7.843569 3.614754 2.351570 4.944244 5.069000 30 C 6.923847 2.342252 3.608209 4.795893 4.647111 31 C 5.599976 1.354613 4.065354 3.685075 3.637984 32 H 8.069556 6.888831 6.622612 4.774556 3.125379 33 H 6.765426 3.343828 4.897576 4.260386 2.133173 34 H 4.126954 4.781714 5.735804 0.974274 3.238926 35 H 2.848865 2.275515 6.230797 3.357466 4.114776 36 H 2.453893 7.229386 10.618137 6.047846 6.865079 37 H 4.432344 8.683966 11.343061 6.555790 7.251166 38 H 6.777322 10.756417 12.649789 7.952112 8.740904 39 H 7.114983 9.724770 9.753948 5.780300 7.444235 40 H 4.914960 7.361380 7.989366 3.627597 5.630216 41 H 6.571659 4.511202 2.587078 2.247774 3.718929 42 H 8.877742 4.500886 2.596537 5.987671 6.030892 43 H 7.363203 2.555098 4.506536 5.765312 5.380560 44 H 4.130792 2.333238 6.146493 3.360562 2.075366 45 H 3.541974 3.867941 6.737304 2.709373 2.045896 46 H 4.208329 4.652217 5.517039 2.616017 5.170125 47 H 3.467262 4.384589 6.609518 3.938465 5.954736 48 H 4.613222 3.474671 4.914452 3.348216 5.237585 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473349 6.432092 0.000000 9 N 9.129187 11.227738 7.624286 0.000000 10 C 1.320055 1.359439 5.759772 9.917814 0.000000 11 C 2.203395 1.321520 5.650001 11.283969 2.088249 12 C 2.438258 3.602038 3.345537 9.962262 3.475048 13 C 3.300540 4.376040 2.955622 9.967331 4.273124 14 C 4.630537 5.868222 2.474321 10.036599 5.726830 15 C 5.748345 6.878741 3.182301 10.375242 6.761214 16 C 4.757140 6.436871 1.302955 8.885036 6.016016 17 C 6.083951 8.071747 2.305144 7.760269 7.402030 18 C 5.281087 7.384895 1.379649 6.862047 6.588166 19 C 8.206967 10.361398 6.482042 1.159860 9.080682 20 C 5.645786 7.873233 2.463316 5.387456 6.876672 21 C 6.530810 8.781818 3.726329 4.831209 7.723774 22 C 7.238195 9.493641 4.871029 3.508705 8.325459 23 C 7.162203 9.377725 5.079527 2.595296 8.155116 24 C 6.362632 8.529834 4.247541 3.509260 7.353284 25 C 5.553379 7.738625 2.868481 4.832016 6.673672 26 C 3.993057 4.275884 4.420607 11.308226 4.589712 27 C 4.333068 4.331945 5.187448 11.481918 4.665081 28 C 5.394821 4.861516 6.538508 12.796405 5.475930 29 C 6.088663 5.318881 7.208860 13.881455 6.153365 30 C 5.852546 5.269415 6.681949 13.747314 6.096176 31 C 4.873223 4.766520 5.351276 12.525979 5.363050 32 H 2.099299 2.151369 6.393787 9.638125 1.080838 33 H 3.231555 2.148748 6.124043 12.220242 3.147835 34 H 3.266687 5.015988 1.926169 8.129219 4.389510 35 H 5.106430 6.101033 3.316518 10.930724 6.141676 36 H 6.955704 8.969572 3.347922 7.718645 8.262920 37 H 6.896235 9.101442 4.065802 5.634875 8.114374 38 H 8.056664 10.295886 5.827849 3.491331 9.113954 39 H 6.623692 8.678055 4.887657 3.492275 7.492292 40 H 5.165540 7.236076 2.525481 5.645530 6.256363 41 H 4.125889 4.411697 4.937674 10.680907 4.472372 42 H 7.024692 6.025632 8.283566 14.883940 6.961031 43 H 6.651608 5.946687 7.440751 14.657064 6.869614 44 H 3.262681 3.968804 4.036931 10.875129 4.124944 45 H 2.522471 4.196084 2.737464 9.113478 3.756086 46 H 5.645159 6.910129 3.002202 9.651566 6.643131 47 H 6.656289 7.875468 3.486567 10.576395 7.732309 48 H 6.074662 6.861049 4.184819 11.331514 6.938807 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346056 1.553554 0.000000 14 C 4.760560 2.549271 1.563835 0.000000 15 C 5.839166 3.921328 2.560272 1.535517 0.000000 16 C 5.443034 2.968042 2.521210 1.506481 2.487521 17 C 7.220751 4.774879 4.810211 3.917145 4.683990 18 C 6.668271 4.355244 4.256209 3.668886 4.359691 19 C 10.329986 8.891788 8.888856 8.909356 9.277173 20 C 7.372333 5.318705 5.261167 4.931390 5.495135 21 C 8.340872 6.338568 6.491837 6.137528 6.787132 22 C 9.211700 7.410140 7.553876 7.333998 7.902578 23 C 9.215207 7.603539 7.587597 7.528085 7.942597 24 C 8.348198 6.779849 6.569645 6.589185 6.879304 25 C 7.384046 5.594677 5.322108 5.229815 5.568205 26 C 3.218320 2.512413 1.526217 2.538100 3.003512 27 C 3.605807 3.567767 2.533156 3.629264 3.682330 28 C 4.237426 4.702538 3.806447 4.778964 4.684976 29 C 4.539628 5.064387 4.351027 5.133808 5.126137 30 C 4.232435 4.383418 3.849073 4.427623 4.658819 31 C 3.575484 3.107889 2.562995 3.125094 3.625033 32 H 3.131900 4.461698 5.200899 6.636393 7.615737 33 H 1.080477 2.854906 3.538939 4.812993 5.838211 34 H 4.374840 2.655334 1.924543 2.488027 3.075811 35 H 4.872759 2.750050 2.166477 1.092111 2.154495 36 H 8.144696 5.732874 5.869230 4.953817 5.683906 37 H 8.578976 6.487869 6.781070 6.303467 7.067086 38 H 10.039324 8.262425 8.510243 8.263377 8.882979 39 H 8.601830 7.243112 6.914367 7.064436 7.216381 40 H 6.851689 5.129256 4.619237 4.608384 4.789542 41 H 3.912889 3.807870 2.725420 3.871173 3.833174 42 H 5.363117 6.108967 5.433882 6.185459 6.093997 43 H 4.887225 5.066493 4.698358 5.102198 5.371843 44 H 2.733689 1.090367 2.190348 2.807905 4.226829 45 H 3.309037 1.090314 2.180517 2.761903 4.198669 46 H 6.023443 4.220531 2.781797 2.169516 1.092033 47 H 6.795329 4.715382 3.510903 2.171526 1.092348 48 H 5.800462 4.242377 2.824862 2.173982 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226558 1.365993 0.000000 19 C 7.734892 6.613660 5.702191 0.000000 20 C 3.596573 2.537510 1.474676 4.227596 0.000000 21 C 4.716933 3.034774 2.503546 3.719584 1.400250 22 C 5.972915 4.411629 3.775461 2.453549 2.420880 23 C 6.316441 5.202715 4.266763 1.435435 2.792161 24 C 5.538485 4.939349 3.764800 2.453792 2.421013 25 C 4.155873 3.756634 2.486853 3.720107 1.399863 26 C 3.866641 6.243135 5.748591 10.258950 6.749643 27 C 4.882212 7.240927 6.555027 10.498497 7.364169 28 C 6.137884 8.534791 7.909063 11.834350 8.745688 29 C 6.585740 8.991418 8.551386 12.879872 9.539343 30 C 5.874190 8.214131 7.955371 12.694196 9.079975 31 C 4.527791 6.848309 6.598250 11.451452 7.747380 32 H 6.812160 8.021408 7.119123 8.896253 7.199062 33 H 5.697753 7.609051 7.193439 11.235055 8.049792 34 H 2.452971 4.195269 3.175508 7.072084 3.772354 35 H 2.120050 4.267312 4.329120 9.790055 5.699090 36 H 3.489709 1.079779 2.208781 6.611399 2.940069 37 H 4.822889 2.753567 2.729225 4.584742 2.161139 38 H 6.859515 5.077126 4.648611 2.675374 3.403673 39 H 6.179928 5.875686 4.633381 2.675760 3.403981 40 H 3.778663 4.023022 2.686510 4.593600 2.150939 41 H 4.904128 7.143520 6.283570 9.740583 6.905651 42 H 7.650928 10.059227 9.629227 13.898528 10.611243 43 H 6.517788 8.773205 8.654897 13.585947 9.854577 44 H 3.356330 5.095692 4.951275 9.788028 6.059531 45 H 2.579463 3.930858 3.509043 8.030036 4.423396 46 H 2.771819 4.805818 4.202428 8.590570 5.102900 47 H 2.697427 4.501061 4.416722 9.468509 5.611704 48 H 3.440356 5.716483 5.412510 10.249731 6.538513 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789244 2.426714 1.399144 0.000000 25 C 2.414399 2.789163 2.407568 1.386120 0.000000 26 C 8.005931 9.042514 8.998189 7.904901 6.702715 27 C 8.678999 9.581279 9.337827 8.132040 7.056858 28 C 10.062197 10.964581 10.698345 9.472412 8.421644 29 C 10.818394 11.820465 11.681099 10.510627 9.378359 30 C 10.293841 11.396457 11.419681 10.343310 9.121417 31 C 8.937349 10.064400 10.147805 9.122068 7.867771 32 H 7.957316 8.390964 8.115218 7.366347 6.878041 33 H 9.046915 10.005293 10.067677 9.182964 8.135502 34 H 5.091748 5.978412 5.818378 4.709305 3.526904 35 H 6.793383 8.061473 8.385723 7.534694 6.162447 36 H 2.942636 4.261983 5.272403 5.281510 4.281310 37 H 1.084397 2.133400 3.385690 3.873406 3.401983 38 H 2.146847 1.083862 2.157585 3.408491 3.873000 39 H 3.873218 3.408600 2.157025 1.083981 2.147637 40 H 3.395692 3.872715 3.390748 2.142440 1.083569 41 H 8.239167 9.026518 8.651130 7.392601 6.419259 42 H 11.896395 12.887321 12.719949 11.529831 10.419490 43 H 11.021444 12.176233 12.282811 11.252776 9.998143 44 H 6.996849 8.149201 8.469564 7.717658 6.493490 45 H 5.341709 6.429169 6.724731 6.024370 4.851619 46 H 6.461638 7.448794 7.319175 6.159512 4.928027 47 H 6.817030 7.974611 8.117505 7.145027 5.828654 48 H 7.844135 8.946279 8.938122 7.824734 6.542649 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825212 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394067 1.384311 32 H 5.559830 5.492833 6.270311 7.037716 7.091162 33 H 3.049830 3.543587 3.918385 3.899878 3.446005 34 H 3.196771 3.609147 4.993487 5.876984 5.634935 35 H 2.758458 4.040162 4.998697 5.055753 4.099519 36 H 7.296784 8.316119 9.604951 10.031213 9.209447 37 H 8.304601 9.118380 10.487202 11.129021 10.480139 38 H 10.013835 10.597414 11.981597 12.807351 12.337624 39 H 8.131966 8.174669 9.461988 10.593004 10.567311 40 H 5.898301 6.137651 7.480702 8.486313 8.320388 41 H 2.146037 1.081634 2.145993 3.402900 3.867495 42 H 3.908191 3.404878 2.147695 1.083161 2.162224 43 H 3.410125 3.868861 3.377266 2.162205 1.083386 44 H 2.752660 3.992899 4.928456 4.987717 4.059038 45 H 3.461357 4.469140 5.690062 6.121647 5.430982 46 H 3.332391 3.678421 4.770647 5.476086 5.248250 47 H 4.010171 4.743003 5.666719 5.989913 5.425466 48 H 2.668749 3.205894 3.956664 4.270888 3.875542 31 32 33 34 35 31 C 0.000000 32 H 6.399904 0.000000 33 H 2.983895 4.162719 0.000000 34 H 4.434774 5.025333 4.939842 0.000000 35 H 2.823875 7.125630 4.717956 3.490890 0.000000 36 H 7.845970 8.835488 8.537865 5.235501 5.212384 37 H 9.101483 8.415058 9.218533 5.622221 6.806278 38 H 10.990928 9.137436 10.837012 6.999130 8.928241 39 H 9.422540 7.414237 9.463171 4.995946 8.072188 40 H 7.124756 6.525094 7.563321 2.752377 5.623863 41 H 3.367021 5.154767 4.126582 3.169564 4.522649 42 H 3.386795 7.796152 4.661878 6.930400 6.063037 43 H 2.135603 7.883718 3.961826 6.556505 4.572218 44 H 2.821669 5.161009 2.696194 3.633699 2.562634 45 H 4.113851 4.605379 3.796703 2.539882 3.070294 46 H 4.258917 7.389845 6.180182 2.647849 3.061402 47 H 4.432641 8.586482 6.758209 3.889011 2.512478 48 H 3.076705 7.833369 5.640773 3.742870 2.474021 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.726902 2.457379 0.000000 39 H 6.291870 4.957346 4.303482 0.000000 40 H 4.747493 4.298106 4.956559 2.472106 0.000000 41 H 8.219256 8.790054 10.064965 7.332742 5.455351 42 H 11.095138 12.212091 13.878714 11.571440 9.507740 43 H 9.719473 11.124047 13.085634 11.529169 9.238633 44 H 5.985780 7.000214 8.945390 8.242362 6.075959 45 H 4.836372 5.447378 7.241169 6.598934 4.561339 46 H 5.816679 6.899125 8.475733 6.380765 4.040684 47 H 5.393030 7.007440 8.908430 7.556039 5.157844 48 H 6.714301 8.125843 9.936778 8.085768 5.700224 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950473 2.518486 0.000000 44 H 4.475713 5.984667 4.538833 0.000000 45 H 4.538505 7.176814 6.087540 1.771950 0.000000 46 H 3.518045 6.435956 6.082674 4.762079 4.411338 47 H 4.911888 6.909360 6.005881 4.906863 4.853019 48 H 3.563920 5.172116 4.573721 4.424106 4.756260 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319097 0.0729730 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4760293680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4335731321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000002 0.000005 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3643 3583. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1282 226. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 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 -0.000000240 0.000001860 0.000001056 2 9 0.000000408 0.000001842 0.000001312 3 9 -0.000001540 -0.000000519 -0.000000746 4 8 -0.000000541 -0.000000233 -0.000000407 5 7 0.000001619 -0.000000468 0.000000002 6 7 0.000001581 -0.000001210 -0.000000403 7 7 0.000002194 -0.000001308 -0.000000411 8 7 -0.000000488 0.000000443 0.000000450 9 7 -0.000000282 -0.000002966 -0.000002050 10 6 0.000002045 -0.000001748 -0.000000566 11 6 0.000001670 -0.000000604 0.000000139 12 6 0.000001272 0.000000231 0.000000503 13 6 0.000000014 0.000000670 0.000000291 14 6 -0.000000593 0.000001144 0.000000545 15 6 -0.000001687 0.000001339 0.000000473 16 6 -0.000000128 0.000001079 0.000000860 17 6 0.000000325 0.000001264 0.000000775 18 6 0.000000295 0.000000432 -0.000000022 19 6 0.000000236 -0.000002710 -0.000001441 20 6 -0.000000048 -0.000000256 -0.000000188 21 6 0.000000442 -0.000000417 -0.000000179 22 6 0.000000398 -0.000001124 -0.000000495 23 6 -0.000000023 -0.000001623 -0.000001048 24 6 -0.000000647 -0.000001677 -0.000001405 25 6 -0.000000621 -0.000001044 -0.000000727 26 6 -0.000000414 0.000000524 0.000000328 27 6 -0.000000844 -0.000000075 -0.000000256 28 6 -0.000001079 -0.000000052 -0.000000189 29 6 -0.000000882 0.000000743 0.000000216 30 6 -0.000000279 0.000001368 0.000000657 31 6 -0.000000100 0.000001246 0.000000941 32 1 0.000002312 -0.000002424 -0.000000996 33 1 0.000001706 0.000000027 0.000000345 34 1 -0.000000434 -0.000000392 -0.000000253 35 1 -0.000000322 0.000001860 0.000001014 36 1 0.000000397 0.000001440 0.000001064 37 1 0.000000906 0.000000100 0.000000277 38 1 0.000000887 -0.000001173 -0.000000517 39 1 -0.000001015 -0.000002203 -0.000001605 40 1 -0.000000999 -0.000000900 -0.000000775 41 1 -0.000001068 -0.000000603 -0.000000607 42 1 -0.000000983 0.000000797 0.000000311 43 1 -0.000000071 0.000001935 0.000001183 44 1 0.000001380 0.000000922 0.000000825 45 1 0.000001244 0.000000247 0.000000380 46 1 -0.000002054 0.000000777 0.000000041 47 1 -0.000002033 0.000001917 0.000000762 48 1 -0.000001912 0.000001521 0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002966 RMS 0.000001080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000422 RMS 0.000000086 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 DE= 1.67D-10 DEPred=-1.82D-11 R=-9.17D+00 Trust test=-9.17D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00146 0.00260 0.00353 0.00433 Eigenvalues --- 0.00526 0.00662 0.00738 0.01100 0.01327 Eigenvalues --- 0.01433 0.01547 0.01659 0.01839 0.01884 Eigenvalues --- 0.01943 0.01977 0.02012 0.02067 0.02143 Eigenvalues --- 0.02167 0.02230 0.02293 0.02316 0.02352 Eigenvalues --- 0.02518 0.02557 0.02695 0.02764 0.02806 Eigenvalues --- 0.03095 0.03231 0.03680 0.03981 0.04267 Eigenvalues --- 0.04495 0.04884 0.05212 0.05331 0.05488 Eigenvalues --- 0.05564 0.05843 0.06001 0.06548 0.07142 Eigenvalues --- 0.07330 0.07922 0.08688 0.08793 0.09654 Eigenvalues --- 0.11485 0.11610 0.12535 0.12642 0.13024 Eigenvalues --- 0.13771 0.14374 0.14395 0.14886 0.14934 Eigenvalues --- 0.15307 0.15426 0.15646 0.15968 0.16512 Eigenvalues --- 0.17116 0.17497 0.17722 0.18727 0.19226 Eigenvalues --- 0.19542 0.20515 0.20794 0.21303 0.21577 Eigenvalues --- 0.21910 0.22124 0.22611 0.22809 0.23247 Eigenvalues --- 0.23763 0.24136 0.24446 0.25609 0.26034 Eigenvalues --- 0.26814 0.27214 0.27707 0.28520 0.29354 Eigenvalues --- 0.30023 0.30614 0.31153 0.32768 0.33311 Eigenvalues --- 0.33458 0.33974 0.34117 0.34340 0.34681 Eigenvalues --- 0.34907 0.35095 0.35218 0.35458 0.35620 Eigenvalues --- 0.35723 0.35763 0.35988 0.36101 0.36260 Eigenvalues --- 0.36509 0.37003 0.37296 0.38537 0.38945 Eigenvalues --- 0.40201 0.41245 0.41538 0.42230 0.44005 Eigenvalues --- 0.44562 0.44944 0.45558 0.46322 0.47128 Eigenvalues --- 0.47574 0.48237 0.48915 0.49259 0.50072 Eigenvalues --- 0.50754 0.51626 0.52689 0.54791 0.57578 Eigenvalues --- 0.59885 0.63929 1.20042 Eigenvalue 1 is 2.70D-09 Eigenvector: D73 D67 D74 D65 D63 1 -0.28134 0.27968 -0.26004 0.25742 0.25041 D68 D75 D66 D76 D64 1 0.23274 -0.22978 0.21048 -0.20849 0.20347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 268 267 266 265 264 RFO step: Lambda=-5.48080994D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.52376 0.42141 -0.11163 0.15056 0.01591 Iteration 1 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78674 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15146 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90064 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92531 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89083 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08527 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09925 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13975 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11863 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12762 0.00000 0.00000 0.00000 -0.00001 3.12761 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26448 0.00000 0.00000 -0.00001 -0.00001 1.26447 D6 -0.84895 0.00000 0.00000 -0.00001 -0.00001 -0.84896 D7 -2.94999 0.00000 0.00000 -0.00001 -0.00001 -2.95000 D8 0.00508 0.00000 0.00000 0.00000 0.00000 0.00507 D9 3.08667 0.00000 0.00000 0.00001 0.00000 3.08668 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 -0.00001 -0.00001 -3.08132 D13 0.06781 0.00000 0.00000 -0.00001 -0.00001 0.06780 D14 -1.58260 0.00000 0.00000 0.00000 0.00001 -1.58259 D15 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 D16 0.51526 0.00000 0.00000 0.00000 0.00000 0.51526 D17 1.48600 0.00000 0.00000 0.00002 0.00001 1.48601 D18 -0.65563 0.00000 0.00000 0.00001 0.00001 -0.65561 D19 -2.69933 0.00000 0.00000 0.00001 0.00001 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00412 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13583 0.00000 0.00000 0.00000 0.00001 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00000 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95271 0.00000 0.00000 0.00000 0.00000 0.95271 D31 3.07484 0.00000 0.00000 0.00000 0.00000 3.07484 D32 -1.09203 0.00000 0.00000 0.00000 0.00000 -1.09203 D33 3.07680 0.00000 0.00000 0.00000 0.00000 3.07680 D34 -1.08425 0.00000 0.00000 0.00001 0.00000 -1.08425 D35 1.03206 0.00000 0.00000 0.00001 0.00000 1.03206 D36 -1.11123 0.00000 0.00000 0.00000 0.00000 -1.11123 D37 1.01090 0.00000 0.00000 0.00000 0.00000 1.01090 D38 3.12721 0.00000 0.00000 0.00000 0.00000 3.12721 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00000 0.00000 0.00000 1.04002 D45 1.02373 0.00000 0.00000 0.00000 0.00000 1.02372 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06455 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 -0.00001 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00000 -0.00001 -0.00001 1.00704 D55 3.10352 0.00000 0.00000 -0.00001 -0.00001 3.10351 D56 -1.08916 0.00000 0.00000 -0.00001 -0.00001 -1.08917 D57 -1.13154 0.00000 0.00000 -0.00001 -0.00001 -1.13155 D58 0.96493 0.00000 0.00000 -0.00001 -0.00001 0.96492 D59 3.05543 0.00000 0.00000 -0.00001 -0.00001 3.05543 D60 3.08502 0.00000 0.00000 -0.00001 -0.00001 3.08501 D61 -1.10170 0.00000 0.00000 -0.00001 -0.00001 -1.10171 D62 0.98880 0.00000 0.00000 -0.00001 -0.00001 0.98880 D63 2.36967 0.00000 0.00001 0.00002 0.00003 2.36970 D64 -0.78751 0.00000 0.00000 0.00002 0.00002 -0.78749 D65 -1.76457 0.00000 0.00001 0.00002 0.00003 -1.76455 D66 1.36143 0.00000 0.00000 0.00002 0.00002 1.36145 D67 0.30964 0.00000 0.00001 0.00002 0.00003 0.30967 D68 -2.84754 0.00000 0.00000 0.00002 0.00002 -2.84752 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13763 D71 3.10445 0.00000 0.00000 0.00001 0.00001 3.10445 D72 -0.02644 0.00000 0.00000 0.00000 0.00000 -0.02644 D73 2.83197 0.00000 0.00000 -0.00001 -0.00001 2.83196 D74 -0.30741 0.00000 0.00000 -0.00001 -0.00001 -0.30742 D75 -0.32082 0.00000 0.00000 0.00000 0.00000 -0.32082 D76 2.82299 0.00000 0.00000 -0.00001 0.00000 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00000 -0.02753 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01121 D80 3.11186 0.00000 0.00000 0.00000 0.00000 3.11186 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14057 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D96 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10965 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 0.00000 0.00000 -0.02214 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 0.00000 0.00001 0.00000 0.00234 D112 -3.13727 0.00000 0.00000 0.00001 0.00001 -3.13726 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 -0.00001 0.00062 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 -0.00001 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00001 -3.14035 D120 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.318552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992921 7.927784 6.677288 2 9 0 -2.006908 10.812475 2.835693 3 9 0 2.412096 9.469371 -0.000052 4 8 0 1.072969 8.393420 4.471276 5 7 0 1.117324 11.169727 5.084442 6 7 0 2.151910 10.906535 5.914642 7 7 0 2.699671 12.550927 4.462331 8 7 0 -0.511426 7.358205 6.486226 9 7 0 3.789721 4.281633 11.978462 10 6 0 3.071622 11.759338 5.503058 11 6 0 1.464059 12.145399 4.227329 12 6 0 -0.104826 10.396179 5.145363 13 6 0 -0.064469 9.169064 4.193477 14 6 0 -1.365224 8.319550 4.372197 15 6 0 -1.373867 7.104368 3.433543 16 6 0 -1.499422 7.859384 5.800386 17 6 0 -2.209293 7.235685 8.040550 18 6 0 -0.890987 7.007091 7.765321 19 6 0 2.997775 4.744023 11.268328 20 6 0 0.109634 6.428905 8.681362 21 6 0 -0.108431 6.398365 10.064190 22 6 0 0.832778 5.843468 10.916308 23 6 0 2.017442 5.316002 10.389540 24 6 0 2.251201 5.348769 9.010449 25 6 0 1.300526 5.902491 8.167278 26 6 0 0.062509 9.652423 2.751403 27 6 0 1.188019 9.325442 1.997184 28 6 0 1.313323 9.799663 0.701618 29 6 0 0.353051 10.600300 0.105853 30 6 0 -0.775477 10.932662 0.846905 31 6 0 -0.899173 10.457833 2.141336 32 1 0 4.042738 11.816638 5.974077 33 1 0 0.794520 12.524852 3.468934 34 1 0 0.904567 7.946434 5.320425 35 1 0 -2.219790 8.957192 4.135905 36 1 0 -2.757811 7.022064 8.945767 37 1 0 -1.011589 6.825505 10.485823 38 1 0 0.658199 5.825294 11.985863 39 1 0 3.169897 4.940246 8.605328 40 1 0 1.475332 5.924169 7.098122 41 1 0 1.961295 8.705372 2.430187 42 1 0 0.485572 10.953837 -0.909375 43 1 0 -1.558769 11.555977 0.432591 44 1 0 -0.946150 11.045223 4.900790 45 1 0 -0.210201 10.061472 6.177667 46 1 0 -0.494727 6.482393 3.614641 47 1 0 -2.270506 6.503061 3.599952 48 1 0 -1.365149 7.426801 2.389978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904235 0.000000 3 F 8.727976 5.419684 0.000000 4 O 4.649168 4.244126 4.789958 0.000000 5 N 5.471879 3.865918 5.515407 2.843558 0.000000 6 N 5.993652 5.175378 6.092351 3.092437 1.352358 7 N 7.660620 5.274471 5.430612 4.464427 2.190562 8 N 2.553183 5.243553 7.421307 2.764417 4.375560 9 N 9.348856 12.642905 13.126129 8.980277 10.105200 10 C 7.268996 5.814022 5.996927 4.048283 2.083786 11 C 6.607212 3.970006 5.092214 3.780186 1.344174 12 C 4.096445 3.020893 5.802513 2.419223 1.447666 13 C 4.035582 2.883999 4.879471 1.404479 2.488595 14 C 2.848916 2.997880 5.891247 2.441323 3.846277 15 C 3.717691 3.808966 5.631725 2.953904 5.045655 16 C 1.733256 4.215175 7.178935 2.944304 4.279989 17 C 1.718009 6.318618 9.539280 4.985310 5.939835 18 C 2.539610 6.326727 8.790575 4.077961 5.343030 19 C 8.191606 11.531795 12.233082 7.951282 9.114067 20 C 3.986075 7.607054 9.482230 4.744697 6.035616 21 C 4.704307 8.679847 10.820032 6.054472 7.004731 22 C 6.078621 9.902080 11.610699 6.935300 7.903206 23 C 6.760618 10.171884 11.195974 6.737090 7.951125 24 C 6.292518 9.279612 9.909308 5.591263 7.112156 25 C 4.975497 7.966986 8.981285 4.462840 6.105835 26 C 5.265227 2.373881 3.622784 2.358831 2.976225 27 C 6.429392 3.622419 2.346919 2.646325 3.596880 28 C 7.599757 4.074800 1.344892 4.030584 4.596154 29 C 7.843573 3.614754 2.351571 4.944242 5.068995 30 C 6.923852 2.342252 3.608210 4.795891 4.647108 31 C 5.599981 1.354614 4.065354 3.685074 3.637983 32 H 8.069584 6.888833 6.622603 4.774554 3.125380 33 H 6.765447 3.343834 4.897589 4.260394 2.133174 34 H 4.126965 4.781712 5.735804 0.974274 3.238915 35 H 2.848867 2.275510 6.230797 3.357465 4.114773 36 H 2.453895 7.229390 10.618141 6.047856 6.865101 37 H 4.432339 8.683955 11.343069 6.555800 7.251169 38 H 6.777323 10.756411 12.649806 7.952127 8.740902 39 H 7.114987 9.724766 9.753963 5.780303 7.444201 40 H 4.914963 7.361374 7.989371 3.627590 5.630182 41 H 6.571663 4.511202 2.587079 2.247772 3.718924 42 H 8.877746 4.500886 2.596538 5.987669 6.030884 43 H 7.363207 2.555097 4.506537 5.765310 5.380556 44 H 4.130816 2.333239 6.146493 3.360563 2.075368 45 H 3.542002 3.867939 6.737302 2.709372 2.045896 46 H 4.208318 4.652211 5.517033 2.616012 5.170118 47 H 3.467235 4.384590 6.609522 3.938462 5.954735 48 H 4.613204 3.474666 4.914459 3.348219 5.237585 6 7 8 9 10 6 N 0.000000 7 N 2.261256 0.000000 8 N 4.473333 6.432081 0.000000 9 N 9.129166 11.227719 7.624291 0.000000 10 C 1.320055 1.359439 5.759759 9.917792 0.000000 11 C 2.203395 1.321520 5.649990 11.283952 2.088249 12 C 2.438259 3.602038 3.345523 9.962250 3.475049 13 C 3.300537 4.376043 2.955618 9.967334 4.273124 14 C 4.630535 5.868224 2.474322 10.036608 5.726831 15 C 5.748341 6.878744 3.182312 10.375265 6.761213 16 C 4.757143 6.436875 1.302955 8.885041 6.016019 17 C 6.083972 8.071765 2.305144 7.760268 7.402052 18 C 5.281089 7.384897 1.379649 6.862048 6.588168 19 C 8.206947 10.361381 6.482047 1.159860 9.080663 20 C 5.645776 7.873224 2.463317 5.387457 6.876663 21 C 6.530810 8.781816 3.726328 4.831210 7.723775 22 C 7.238191 9.493636 4.871030 3.508705 8.325456 23 C 7.162182 9.377707 5.079530 2.595297 8.155096 24 C 6.362597 8.529806 4.247546 3.509262 7.353250 25 C 5.553348 7.738601 2.868485 4.832018 6.673643 26 C 3.993053 4.275888 4.420605 11.308233 4.589712 27 C 4.333061 4.331951 5.187450 11.481933 4.665080 28 C 5.394813 4.861520 6.538510 12.796422 5.475926 29 C 6.088654 5.318879 7.208860 13.881467 6.153359 30 C 5.852541 5.269415 6.681947 13.747319 6.096173 31 C 4.873221 4.766523 5.351272 12.525982 5.363050 32 H 2.099298 2.151369 6.393773 9.638099 1.080837 33 H 3.231555 2.148748 6.124034 12.220228 3.147835 34 H 3.266673 5.015983 1.926173 8.129227 4.389501 35 H 5.106428 6.101031 3.316516 10.930727 6.141675 36 H 6.955731 8.969595 3.347921 7.718638 8.262947 37 H 6.896247 9.101448 4.065797 5.634877 8.114386 38 H 8.056668 10.295887 5.827850 3.491329 9.113959 39 H 6.623646 8.678018 4.887664 3.492275 7.492246 40 H 5.165496 7.236043 2.525487 5.645533 6.256322 41 H 4.125879 4.411701 4.937678 10.680926 4.472367 42 H 7.024680 6.025625 8.283568 14.883953 6.961019 43 H 6.651601 5.946683 7.440747 14.657066 6.869608 44 H 3.262684 3.968804 4.036917 10.875113 4.124946 45 H 2.522475 4.196084 2.737444 9.113459 3.756089 46 H 5.645150 6.910128 3.002221 9.651598 6.643125 47 H 6.656285 7.875471 3.486576 10.576414 7.732308 48 H 6.074661 6.861055 4.184830 11.331540 6.938810 11 12 13 14 15 11 C 0.000000 12 C 2.522688 0.000000 13 C 3.346059 1.553553 0.000000 14 C 4.760562 2.549270 1.563835 0.000000 15 C 5.839170 3.921328 2.560272 1.535517 0.000000 16 C 5.443037 2.968044 2.521212 1.506481 2.487520 17 C 7.220766 4.774894 4.810218 3.917145 4.683982 18 C 6.668271 4.355244 4.256211 3.668888 4.359695 19 C 10.329971 8.891777 8.888860 8.909363 9.277194 20 C 7.372324 5.318697 5.261168 4.931393 5.495145 21 C 8.340867 6.338564 6.491839 6.137528 6.787138 22 C 9.211693 7.410134 7.553879 7.334001 7.902589 23 C 9.215191 7.603526 7.587597 7.528090 7.942614 24 C 8.348174 6.779831 6.569642 6.589192 6.879327 25 C 7.384026 5.594660 5.322105 5.229821 5.568225 26 C 3.218327 2.512413 1.526217 2.538100 3.003511 27 C 3.605815 3.567767 2.533157 3.629264 3.682330 28 C 4.237432 4.702536 3.806448 4.778964 4.684978 29 C 4.539630 5.064384 4.351027 5.133808 5.126140 30 C 4.232436 4.383415 3.849072 4.427623 4.658820 31 C 3.575488 3.107888 2.562995 3.125092 3.625032 32 H 3.131900 4.461699 5.200898 6.636392 7.615735 33 H 1.080477 2.854905 3.538946 4.812997 5.838219 34 H 4.374836 2.655329 1.924543 2.488032 3.075819 35 H 4.872757 2.750048 2.166475 1.092110 2.154496 36 H 8.144716 5.732892 5.869238 4.953817 5.683897 37 H 8.578977 6.487869 6.781070 6.303463 7.067083 38 H 10.039322 8.262423 8.510248 8.263380 8.882989 39 H 8.601801 7.243091 6.914365 7.064447 7.216410 40 H 6.851662 5.129234 4.619230 4.608391 4.789566 41 H 3.912895 3.807869 2.725421 3.871174 3.833176 42 H 5.363114 6.108961 5.433881 6.185461 6.094003 43 H 4.887223 5.066489 4.698357 5.102198 5.371846 44 H 2.733687 1.090367 2.190348 2.807904 4.226830 45 H 3.309035 1.090314 2.180514 2.761900 4.198666 46 H 6.023443 4.220528 2.781793 2.169517 1.092034 47 H 6.795333 4.715383 3.510903 2.171527 1.092347 48 H 5.800469 4.242378 2.824864 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.226559 1.365993 0.000000 19 C 7.734897 6.613659 5.702192 0.000000 20 C 3.596575 2.537510 1.474677 4.227597 0.000000 21 C 4.716933 3.034773 2.503545 3.719585 1.400250 22 C 5.972916 4.411627 3.775460 2.453550 2.420880 23 C 6.316443 5.202714 4.266763 1.435437 2.792160 24 C 5.538490 4.939349 3.764801 2.453794 2.421013 25 C 4.155877 3.756634 2.486854 3.720109 1.399864 26 C 3.866642 6.243140 5.748593 10.258957 6.749645 27 C 4.882214 7.240932 6.555031 10.498511 7.364175 28 C 6.137887 8.534795 7.909067 11.834366 8.745695 29 C 6.585741 8.991422 8.551389 12.879883 9.539347 30 C 5.874190 8.214134 7.955372 12.694201 9.079976 31 C 4.527790 6.848312 6.598250 11.451454 7.747379 32 H 6.812163 8.021430 7.119126 8.896231 7.199052 33 H 5.697757 7.609064 7.193439 11.235042 8.049784 34 H 2.452979 4.195280 3.175516 7.072093 3.772361 35 H 2.120050 4.267312 4.329120 9.790058 5.699090 36 H 3.489709 1.079779 2.208779 6.611393 2.940066 37 H 4.822883 2.753562 2.729221 4.584744 2.161137 38 H 6.859517 5.077126 4.648612 2.675372 3.403674 39 H 6.179935 5.875687 4.633383 2.675761 3.403982 40 H 3.778668 4.023022 2.686511 4.593603 2.150939 41 H 4.904130 7.143525 6.283576 9.740601 6.905659 42 H 7.650931 10.059230 9.629231 13.898540 10.611247 43 H 6.517787 8.773206 8.654897 13.585949 9.854575 44 H 3.356331 5.095705 4.951272 9.788013 6.059521 45 H 2.579462 3.930875 3.509040 8.030019 4.423383 46 H 2.771822 4.805815 4.202438 8.590601 5.102918 47 H 2.697423 4.501044 4.416721 9.468526 5.611710 48 H 3.440355 5.716474 5.412514 10.249756 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407634 1.399690 0.000000 24 C 2.789245 2.426715 1.399145 0.000000 25 C 2.414400 2.789165 2.407569 1.386120 0.000000 26 C 8.005934 9.042518 8.998192 7.904903 6.702715 27 C 8.679006 9.581290 9.337837 8.132047 7.056863 28 C 10.062204 10.964592 10.698356 9.472420 8.421650 29 C 10.818397 11.820471 11.681106 10.510633 9.378363 30 C 10.293840 11.396458 11.419683 10.343312 9.121418 31 C 8.937347 10.064400 10.147805 9.122067 7.867769 32 H 7.957318 8.390962 8.115196 7.366308 6.878008 33 H 9.046909 10.005285 10.067663 9.182945 8.135487 34 H 5.091757 5.978422 5.818384 4.709306 3.526905 35 H 6.793379 8.061471 8.385723 7.534697 6.162450 36 H 2.942632 4.261977 5.272397 5.281505 4.281307 37 H 1.084397 2.133402 3.385690 3.873406 3.401982 38 H 2.146849 1.083861 2.157583 3.408492 3.873001 39 H 3.873219 3.408601 2.157025 1.083981 2.147638 40 H 3.395692 3.872717 3.390750 2.142441 1.083569 41 H 8.239177 9.026533 8.651144 7.392610 6.419265 42 H 11.896399 12.887328 12.719957 11.529838 10.419495 43 H 11.021440 12.176230 12.282810 11.252776 9.998143 44 H 6.996840 8.149190 8.469547 7.717639 6.493473 45 H 5.341701 6.429159 6.724712 6.024345 4.851595 46 H 6.461654 7.448815 7.319202 6.159544 4.928055 47 H 6.817030 7.974616 8.117519 7.145048 5.828672 48 H 7.844141 8.946292 8.938143 7.824759 6.542671 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405791 1.385307 0.000000 29 C 2.825211 2.428903 1.384948 0.000000 30 C 2.443019 2.785967 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394066 1.384310 32 H 5.559827 5.492829 6.270304 7.037708 7.091157 33 H 3.049842 3.543603 3.918399 3.899886 3.446011 34 H 3.196770 3.609147 4.993487 5.876984 5.634935 35 H 2.758456 4.040160 4.998697 5.055753 4.099517 36 H 7.296790 8.316125 9.604956 10.031217 9.209451 37 H 8.304602 9.118385 10.487206 11.129021 10.480135 38 H 10.013842 10.597427 11.981610 12.807359 12.337626 39 H 8.131969 8.174678 9.461999 10.593013 10.567315 40 H 5.898298 6.137652 7.480706 8.486315 8.320388 41 H 2.146036 1.081635 2.145994 3.402900 3.867495 42 H 3.908191 3.404877 2.147695 1.083161 2.162224 43 H 3.410124 3.868861 3.377267 2.162205 1.083386 44 H 2.752662 3.992900 4.928456 4.987715 4.059037 45 H 3.461355 4.469139 5.690060 6.121643 5.430979 46 H 3.332384 3.678414 4.770642 5.476082 5.248245 47 H 4.010172 4.743004 5.666723 5.989920 5.425472 48 H 2.668751 3.205899 3.956671 4.270894 3.875545 31 32 33 34 35 31 C 0.000000 32 H 6.399902 0.000000 33 H 2.983904 4.162720 0.000000 34 H 4.434773 5.025322 4.939842 0.000000 35 H 2.823873 7.125628 4.717956 3.490892 0.000000 36 H 7.845975 8.835516 8.537882 5.235511 5.212385 37 H 9.101478 8.415074 9.218531 5.622230 6.806269 38 H 10.990930 9.137444 10.837008 6.999142 8.928239 39 H 9.422541 7.414182 9.463150 4.995945 8.072194 40 H 7.124753 6.525047 7.563301 2.752369 5.623867 41 H 3.367021 5.154759 4.126595 3.169564 4.522649 42 H 3.386794 7.796139 4.661881 6.930400 6.063037 43 H 2.135602 7.883711 3.961826 6.556505 4.572217 44 H 2.821670 5.161011 2.696191 3.633695 2.562632 45 H 4.113849 4.605383 3.796701 2.539874 3.070289 46 H 4.258911 7.389838 6.180186 2.647856 3.061403 47 H 4.432644 8.586479 6.758218 3.889016 2.512484 48 H 3.076704 7.833370 5.640783 3.742880 2.474018 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.726898 2.457383 0.000000 39 H 6.291866 4.957346 4.303481 0.000000 40 H 4.747490 4.298104 4.956561 2.472109 0.000000 41 H 8.219262 8.790063 10.064981 7.332753 5.455352 42 H 11.095143 12.212090 13.878722 11.571450 9.507744 43 H 9.719477 11.124039 13.085632 11.529172 9.238633 44 H 5.985797 7.000207 8.945382 8.242341 6.075939 45 H 4.836393 5.447376 7.241164 6.598905 4.561308 46 H 5.816675 6.899132 8.475752 6.380803 4.040716 47 H 5.393011 7.007429 8.908433 7.556068 5.157869 48 H 6.714290 8.125840 9.936789 8.085801 5.700251 41 42 43 44 45 41 H 0.000000 42 H 4.287893 0.000000 43 H 4.950474 2.518487 0.000000 44 H 4.475714 5.984663 4.538829 0.000000 45 H 4.538503 7.176809 6.087535 1.771949 0.000000 46 H 3.518040 6.435955 6.082671 4.762077 4.411334 47 H 4.911889 6.909370 6.005889 4.906866 4.853016 48 H 3.563929 5.172125 4.573723 4.424106 4.756258 46 47 48 46 H 0.000000 47 H 1.775960 0.000000 48 H 1.774638 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319098 0.0729731 0.0655471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4756692785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4332130634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= 0.000019 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 3666 3576. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3666 3576. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 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 0.000000028 0.000001793 0.000001765 2 9 0.000000734 0.000001795 0.000001081 3 9 -0.000001304 -0.000000456 -0.000000931 4 8 -0.000000823 -0.000000338 0.000000276 5 7 0.000001592 0.000001013 -0.000000330 6 7 0.000001736 -0.000001721 0.000000203 7 7 0.000001913 -0.000001194 -0.000000582 8 7 -0.000000855 -0.000000241 -0.000000274 9 7 0.000000002 -0.000003377 -0.000001841 10 6 0.000001379 -0.000001941 -0.000000715 11 6 0.000002002 -0.000000785 -0.000000190 12 6 0.000001350 -0.000000512 0.000000767 13 6 0.000000333 0.000000351 -0.000000453 14 6 -0.000000476 0.000000868 0.000000977 15 6 -0.000000957 0.000001344 0.000000551 16 6 0.000000767 0.000000915 0.000001243 17 6 0.000000230 0.000001346 0.000001051 18 6 0.000000210 0.000001237 -0.000000436 19 6 -0.000000891 -0.000001531 -0.000002596 20 6 -0.000000137 -0.000000172 -0.000000631 21 6 0.000000614 -0.000000886 0.000000200 22 6 0.000000842 -0.000000992 -0.000001029 23 6 0.000000646 -0.000002337 -0.000000912 24 6 -0.000001163 -0.000001723 -0.000000555 25 6 -0.000000358 -0.000000974 -0.000000434 26 6 -0.000000988 0.000000810 0.000000325 27 6 -0.000000555 0.000000032 0.000000058 28 6 -0.000001344 0.000000046 0.000000113 29 6 -0.000001010 0.000000933 0.000000107 30 6 -0.000000022 0.000001411 0.000000689 31 6 -0.000000308 0.000001211 0.000001190 32 1 0.000002445 -0.000002335 -0.000000926 33 1 0.000001837 -0.000000162 0.000000556 34 1 -0.000000428 -0.000000291 -0.000000450 35 1 -0.000000637 0.000001790 0.000000881 36 1 0.000000169 0.000001511 0.000000821 37 1 0.000000884 0.000000267 0.000000606 38 1 0.000000647 -0.000000967 -0.000000512 39 1 -0.000001093 -0.000002258 -0.000001784 40 1 -0.000000987 -0.000001060 -0.000000770 41 1 -0.000001191 -0.000000635 -0.000000789 42 1 -0.000001068 0.000000607 0.000000193 43 1 -0.000000050 0.000001830 0.000001045 44 1 0.000001668 0.000001012 0.000000678 45 1 0.000001322 0.000000407 0.000000691 46 1 -0.000002495 0.000001046 0.000000009 47 1 -0.000002308 0.000001806 0.000000845 48 1 -0.000001898 0.000001508 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003377 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001301 RMS 0.000000249 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 DE= 3.37D-11 DEPred=-2.32D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00186 0.00262 0.00400 0.00478 Eigenvalues --- 0.00644 0.00775 0.00829 0.01014 0.01083 Eigenvalues --- 0.01509 0.01534 0.01632 0.01799 0.01860 Eigenvalues --- 0.01904 0.01962 0.01998 0.02062 0.02116 Eigenvalues --- 0.02159 0.02192 0.02229 0.02262 0.02381 Eigenvalues --- 0.02422 0.02492 0.02545 0.02705 0.02826 Eigenvalues --- 0.02915 0.02978 0.03650 0.03991 0.04459 Eigenvalues --- 0.04679 0.04905 0.05244 0.05334 0.05495 Eigenvalues --- 0.05554 0.05818 0.06139 0.06736 0.07342 Eigenvalues --- 0.07873 0.08018 0.08372 0.08551 0.10661 Eigenvalues --- 0.11521 0.11851 0.12195 0.12590 0.13376 Eigenvalues --- 0.13871 0.14224 0.14495 0.14737 0.14938 Eigenvalues --- 0.15088 0.15583 0.15693 0.15926 0.16422 Eigenvalues --- 0.16980 0.17062 0.17605 0.18378 0.18875 Eigenvalues --- 0.19795 0.19851 0.20686 0.21582 0.21692 Eigenvalues --- 0.21856 0.22034 0.22522 0.22918 0.23021 Eigenvalues --- 0.23340 0.24251 0.24681 0.25473 0.26195 Eigenvalues --- 0.27202 0.27408 0.28050 0.28557 0.29505 Eigenvalues --- 0.29805 0.30335 0.32214 0.32505 0.32829 Eigenvalues --- 0.33774 0.33836 0.34181 0.34455 0.34604 Eigenvalues --- 0.34846 0.34901 0.35335 0.35510 0.35556 Eigenvalues --- 0.35622 0.35681 0.35811 0.36095 0.36261 Eigenvalues --- 0.36364 0.36821 0.37289 0.37583 0.38613 Eigenvalues --- 0.40259 0.41287 0.41537 0.43022 0.43368 Eigenvalues --- 0.43633 0.44654 0.44917 0.46488 0.46691 Eigenvalues --- 0.47635 0.48016 0.48653 0.49417 0.50040 Eigenvalues --- 0.50637 0.50933 0.51802 0.53342 0.57519 Eigenvalues --- 0.59024 0.62830 1.22566 Eigenvalue 1 is 5.98D-08 Eigenvector: D80 D105 D62 D72 D92 1 0.20915 -0.20913 -0.19551 0.19232 -0.18553 D32 D100 D96 D38 D121 1 0.18233 -0.16705 0.16277 0.15090 0.14483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 269 268 267 266 265 RFO step: Lambda=-3.40660301D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.14119 0.33366 0.34657 0.15010 0.02848 Iteration 1 RMS(Cart)= 0.00001481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04180 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78674 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63380 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11300 0.00000 0.00000 0.00000 0.00000 2.11299 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15147 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90064 0.00000 0.00000 0.00000 -0.00001 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89708 0.00000 0.00000 0.00000 0.00000 1.89709 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A25 1.90809 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00000 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91483 0.00000 0.00000 0.00000 0.00001 1.91484 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92531 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89083 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98478 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09925 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13975 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A78 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A79 2.11828 0.00000 0.00000 0.00000 0.00000 2.11827 A80 2.08327 0.00000 0.00000 0.00000 0.00000 2.08328 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14188 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00025 0.00000 0.00000 0.00000 0.00001 0.00026 D2 3.12761 0.00000 0.00000 0.00000 0.00001 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.26447 0.00000 0.00001 0.00000 0.00001 1.26448 D6 -0.84896 0.00000 0.00001 0.00000 0.00001 -0.84895 D7 -2.95000 0.00000 0.00001 0.00000 0.00001 -2.94998 D8 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D9 3.08668 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 0.00000 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06780 0.00000 0.00001 0.00000 0.00000 0.06781 D14 -1.58259 0.00000 0.00000 -0.00001 -0.00001 -1.58261 D15 2.55896 0.00000 0.00000 -0.00001 -0.00001 2.55895 D16 0.51526 0.00000 0.00000 -0.00001 -0.00001 0.51525 D17 1.48601 0.00000 -0.00001 -0.00001 -0.00002 1.48600 D18 -0.65561 0.00000 -0.00001 0.00000 -0.00001 -0.65563 D19 -2.69932 0.00000 -0.00001 0.00000 -0.00001 -2.69933 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D23 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D24 0.00412 0.00000 0.00000 0.00000 0.00000 0.00411 D25 3.13783 0.00000 0.00000 0.00000 0.00000 3.13782 D26 -0.00852 0.00000 0.00000 0.00000 -0.00001 -0.00853 D27 -3.13583 0.00000 0.00000 0.00000 -0.00001 -3.13583 D28 0.01515 0.00000 0.00000 0.00000 0.00001 0.01516 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95271 0.00000 0.00000 0.00001 0.00001 0.95272 D31 3.07484 0.00000 0.00000 0.00000 0.00000 3.07485 D32 -1.09203 0.00000 0.00000 0.00001 0.00001 -1.09202 D33 3.07680 0.00000 0.00000 0.00000 0.00000 3.07680 D34 -1.08425 0.00000 0.00000 0.00000 0.00000 -1.08425 D35 1.03206 0.00000 0.00000 0.00000 0.00000 1.03206 D36 -1.11123 0.00000 0.00000 0.00000 0.00000 -1.11123 D37 1.01090 0.00000 0.00000 0.00000 0.00000 1.01090 D38 3.12721 0.00000 0.00000 0.00001 0.00000 3.12722 D39 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04234 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04002 0.00000 0.00000 0.00000 0.00001 1.04003 D45 1.02372 0.00000 0.00000 0.00000 0.00000 1.02372 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06455 0.00000 0.00000 0.00000 0.00000 -1.06454 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13849 D50 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00000 -2.13104 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00704 0.00000 0.00001 0.00000 0.00001 1.00705 D55 3.10351 0.00000 0.00001 0.00000 0.00001 3.10352 D56 -1.08917 0.00000 0.00001 -0.00001 0.00000 -1.08917 D57 -1.13155 0.00000 0.00001 0.00000 0.00001 -1.13154 D58 0.96492 0.00000 0.00001 -0.00001 0.00001 0.96493 D59 3.05543 0.00000 0.00001 -0.00001 0.00000 3.05543 D60 3.08501 0.00000 0.00001 -0.00001 0.00000 3.08501 D61 -1.10171 0.00000 0.00001 -0.00001 0.00000 -1.10171 D62 0.98880 0.00000 0.00001 -0.00001 0.00000 0.98880 D63 2.36970 0.00000 -0.00002 0.00000 -0.00002 2.36968 D64 -0.78749 0.00000 -0.00002 0.00000 -0.00002 -0.78751 D65 -1.76455 0.00000 -0.00002 0.00000 -0.00002 -1.76456 D66 1.36145 0.00000 -0.00002 0.00000 -0.00002 1.36143 D67 0.30967 0.00000 -0.00002 0.00000 -0.00002 0.30965 D68 -2.84752 0.00000 -0.00002 0.00000 -0.00002 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13763 0.00000 0.00000 0.00000 0.00001 3.13764 D71 3.10445 0.00000 -0.00001 0.00000 0.00000 3.10445 D72 -0.02644 0.00000 0.00000 0.00001 0.00000 -0.02644 D73 2.83196 0.00000 0.00001 0.00001 0.00001 2.83197 D74 -0.30742 0.00000 0.00001 0.00000 0.00001 -0.30741 D75 -0.32082 0.00000 0.00000 0.00000 0.00000 -0.32082 D76 2.82299 0.00000 0.00000 0.00000 0.00000 2.82299 D77 3.13259 0.00000 0.00000 0.00000 0.00001 3.13259 D78 -0.02753 0.00000 0.00000 0.00000 0.00001 -0.02753 D79 -0.01121 0.00000 0.00000 0.00001 0.00001 -0.01120 D80 3.11186 0.00000 0.00000 0.00001 0.00001 3.11187 D81 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13624 D82 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00753 0.00000 0.00000 -0.00001 -0.00001 0.00753 D84 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D90 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13155 0.00000 0.00000 -0.00001 -0.00001 -3.13156 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D94 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D95 -0.00401 0.00000 0.00000 0.00000 0.00001 -0.00401 D96 3.14075 0.00000 0.00000 0.00001 0.00001 3.14076 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00334 D101 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D105 -0.02214 0.00000 0.00000 -0.00001 0.00000 -0.02214 D106 3.10872 0.00000 0.00001 0.00000 0.00000 3.10872 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 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D111 0.00234 0.00000 -0.00001 0.00000 -0.00001 0.00233 D112 -3.13726 0.00000 -0.00001 0.00000 0.00000 -3.13726 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00062 0.00000 0.00001 0.00000 0.00001 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00001 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14035 0.00000 0.00000 0.00000 -0.00001 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D121 3.13176 0.00000 0.00000 0.00001 0.00001 3.13177 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00873 0.00000 0.00000 0.00000 0.00000 -0.00873 D124 -3.13978 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 0.000069 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.742185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992919 7.927806 6.677300 2 9 0 -2.006906 10.812471 2.835682 3 9 0 2.412109 9.469361 -0.000043 4 8 0 1.072968 8.393426 4.471286 5 7 0 1.117313 11.169737 5.084443 6 7 0 2.151895 10.906559 5.914654 7 7 0 2.699659 12.550937 4.462326 8 7 0 -0.511432 7.358199 6.486226 9 7 0 3.789729 4.281616 11.978439 10 6 0 3.071606 11.759362 5.503067 11 6 0 1.464050 12.145400 4.227322 12 6 0 -0.104831 10.396181 5.145366 13 6 0 -0.064470 9.169065 4.193481 14 6 0 -1.365224 8.319548 4.372200 15 6 0 -1.373861 7.104369 3.433545 16 6 0 -1.499423 7.859387 5.800389 17 6 0 -2.209290 7.235709 8.040563 18 6 0 -0.890988 7.007100 7.765327 19 6 0 2.997782 4.744011 11.268308 20 6 0 0.109633 6.428906 8.681362 21 6 0 -0.108425 6.398364 10.064192 22 6 0 0.832788 5.843464 10.916304 23 6 0 2.017446 5.315993 10.389529 24 6 0 2.251194 5.348754 9.010437 25 6 0 1.300516 5.902479 8.167271 26 6 0 0.062512 9.652423 2.751406 27 6 0 1.188025 9.325439 1.997193 28 6 0 1.313333 9.799654 0.701625 29 6 0 0.353062 10.600288 0.105851 30 6 0 -0.775467 10.932654 0.846901 31 6 0 -0.899168 10.457830 2.141333 32 1 0 4.042720 11.816673 5.974092 33 1 0 0.794512 12.524841 3.468920 34 1 0 0.904559 7.946434 5.320430 35 1 0 -2.219792 8.957186 4.135901 36 1 0 -2.757806 7.022101 8.945784 37 1 0 -1.011579 6.825505 10.485833 38 1 0 0.658211 5.825289 11.985859 39 1 0 3.169881 4.940221 8.605307 40 1 0 1.475316 5.924155 7.098115 41 1 0 1.961300 8.705371 2.430199 42 1 0 0.485583 10.953817 -0.909380 43 1 0 -1.558759 11.555964 0.432578 44 1 0 -0.946155 11.045223 4.900790 45 1 0 -0.210205 10.061478 6.177672 46 1 0 -0.494725 6.482390 3.614645 47 1 0 -2.270502 6.503064 3.599950 48 1 0 -1.365139 7.426802 2.389980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904237 0.000000 3 F 8.727979 5.419684 0.000000 4 O 4.649165 4.244126 4.789960 0.000000 5 N 5.471866 3.865916 5.515412 2.843560 0.000000 6 N 5.993638 5.175378 6.092363 3.092447 1.352358 7 N 7.660606 5.274465 5.430610 4.464426 2.190561 8 N 2.553182 5.243558 7.421306 2.764417 4.375572 9 N 9.348855 12.642905 13.126102 8.980262 10.105207 10 C 7.268982 5.814020 5.996937 4.048290 2.083786 11 C 6.607197 3.969999 5.092211 3.780182 1.344173 12 C 4.096430 3.020898 5.802518 2.419220 1.447667 13 C 4.035579 2.884000 4.879473 1.404478 2.488596 14 C 2.848919 2.997884 5.891249 2.441323 3.846279 15 C 3.717707 3.808964 5.631721 2.953904 5.045655 16 C 1.733257 4.215178 7.178935 2.944301 4.279989 17 C 1.718010 6.318620 9.539280 4.985304 5.939824 18 C 2.539609 6.326730 8.790571 4.077956 5.343029 19 C 8.191605 11.531794 12.233057 7.951267 9.114072 20 C 3.986075 7.607059 9.482223 4.744691 6.035621 21 C 4.704310 8.679857 10.820025 6.054466 7.004737 22 C 6.078624 9.902088 11.610685 6.935290 7.903211 23 C 6.760619 10.171887 11.195956 6.737079 7.951132 24 C 6.292516 9.279613 9.909291 5.591255 7.112170 25 C 4.975494 7.966988 8.981275 4.462835 6.105850 26 C 5.265226 2.373880 3.622787 2.358831 2.976224 27 C 6.429392 3.622418 2.346922 2.646323 3.596880 28 C 7.599757 4.074799 1.344894 4.030583 4.596156 29 C 7.843576 3.614754 2.351571 4.944242 5.068997 30 C 6.923854 2.342250 3.608210 4.795891 4.647106 31 C 5.599983 1.354612 4.065356 3.685074 3.637980 32 H 8.069573 6.888832 6.622617 4.774565 3.125381 33 H 6.765431 3.343821 4.897579 4.260384 2.133171 34 H 4.126957 4.781711 5.735803 0.974273 3.238926 35 H 2.848870 2.275515 6.230799 3.357466 4.114776 36 H 2.453895 7.229391 10.618141 6.047850 6.865085 37 H 4.432347 8.683972 11.343068 6.555797 7.251175 38 H 6.777324 10.756419 12.649793 7.952116 8.740906 39 H 7.114982 9.724762 9.753941 5.780293 7.444218 40 H 4.914959 7.361374 7.989362 3.627590 5.630201 41 H 6.571663 4.511202 2.587080 2.247772 3.718928 42 H 8.877749 4.500885 2.596537 5.987670 6.030888 43 H 7.363213 2.555099 4.506536 5.765311 5.380556 44 H 4.130801 2.333246 6.146498 3.360560 2.075363 45 H 3.541988 3.867947 6.737306 2.709370 2.045896 46 H 4.208332 4.652212 5.517033 2.616019 5.170125 47 H 3.467256 4.384584 6.609517 3.938463 5.954734 48 H 4.613219 3.474661 4.914453 3.348218 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473351 6.432092 0.000000 9 N 9.129176 11.227728 7.624287 0.000000 10 C 1.320056 1.359440 5.759775 9.917804 0.000000 11 C 2.203395 1.321521 5.649997 11.283958 2.088250 12 C 2.438258 3.602039 3.345529 9.962248 3.475050 13 C 3.300545 4.376041 2.955621 9.967326 4.273128 14 C 4.630541 5.868223 2.474320 10.036598 5.726835 15 C 5.748348 6.878739 3.182307 10.375250 6.761218 16 C 4.757146 6.436873 1.302954 8.885037 6.016022 17 C 6.083959 8.071753 2.305144 7.760268 7.402039 18 C 5.281089 7.384895 1.379649 6.862046 6.588169 19 C 8.206957 10.361388 6.482042 1.159860 9.080673 20 C 5.645784 7.873231 2.463317 5.387455 6.876671 21 C 6.530814 8.781822 3.726331 4.831207 7.723779 22 C 7.238196 9.493642 4.871031 3.508703 8.325461 23 C 7.162193 9.377716 5.079528 2.595295 8.155107 24 C 6.362620 8.529823 4.247542 3.509261 7.353273 25 C 5.553372 7.738618 2.868482 4.832016 6.673667 26 C 3.993058 4.275882 4.420606 11.308220 4.589714 27 C 4.333069 4.331945 5.187447 11.481912 4.665084 28 C 5.394822 4.861515 6.538508 12.796399 5.475932 29 C 6.088661 5.318874 7.208861 13.881449 6.153363 30 C 5.852542 5.269406 6.681948 13.747308 6.096171 31 C 4.873222 4.766514 5.351275 12.525974 5.363048 32 H 2.099301 2.151370 6.393793 9.638116 1.080838 33 H 3.231554 2.148748 6.124036 12.220229 3.147835 34 H 3.266694 5.015992 1.926170 8.129218 4.389519 35 H 5.106433 6.101032 3.316517 10.930723 6.141679 36 H 6.955712 8.969579 3.347922 7.718644 8.262929 37 H 6.896248 9.101455 4.065804 5.634873 8.114389 38 H 8.056670 10.295892 5.827850 3.491330 9.113962 39 H 6.623677 8.678041 4.887656 3.492276 7.492278 40 H 5.165528 7.236065 2.525481 5.645530 6.256354 41 H 4.125892 4.411699 4.937675 10.680901 4.472378 42 H 7.024690 6.025624 8.283567 14.883935 6.961026 43 H 6.651604 5.946676 7.440752 14.657059 6.869608 44 H 3.262677 3.968801 4.036922 10.875114 4.124941 45 H 2.522470 4.196084 2.737456 9.113461 3.756087 46 H 5.645167 6.910131 3.002215 9.651580 6.643139 47 H 6.656292 7.875466 3.486571 10.576404 7.732312 48 H 6.074665 6.861046 4.184824 11.331523 6.938811 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346055 1.553553 0.000000 14 C 4.760559 2.549270 1.563835 0.000000 15 C 5.839162 3.921326 2.560270 1.535516 0.000000 16 C 5.443034 2.968040 2.521211 1.506480 2.487523 17 C 7.220754 4.774881 4.810214 3.917147 4.683995 18 C 6.668268 4.355238 4.256209 3.668887 4.359698 19 C 10.329975 8.891774 8.888851 8.909354 9.277180 20 C 7.372328 5.318696 5.261166 4.931390 5.495142 21 C 8.340872 6.338564 6.491839 6.137529 6.787139 22 C 9.211698 7.410134 7.553877 7.334000 7.902586 23 C 9.215196 7.603526 7.587593 7.528084 7.942605 24 C 8.348185 6.779834 6.569638 6.589184 6.879312 25 C 7.384037 5.594664 5.322103 5.229814 5.568213 26 C 3.218318 2.512414 1.526217 2.538101 3.003508 27 C 3.605807 3.567767 2.533156 3.629264 3.682326 28 C 4.237426 4.702539 3.806447 4.778964 4.684972 29 C 4.539624 5.064389 4.351028 5.133810 5.126135 30 C 4.232426 4.383419 3.849073 4.427626 4.658817 31 C 3.575477 3.107891 2.562995 3.125096 3.625031 32 H 3.131902 4.461700 5.200905 6.636400 7.615743 33 H 1.080476 2.854905 3.538936 4.812989 5.838203 34 H 4.374841 2.655330 1.924541 2.488025 3.075809 35 H 4.872756 2.750051 2.166476 1.092111 2.154492 36 H 8.144700 5.732876 5.869234 4.953819 5.683912 37 H 8.578984 6.487873 6.781075 6.303470 7.067091 38 H 10.039326 8.262422 8.510245 8.263378 8.882986 39 H 8.601814 7.243095 6.914359 7.064433 7.216387 40 H 6.851676 5.129240 4.619229 4.608382 4.789549 41 H 3.912890 3.807870 2.725421 3.871174 3.833172 42 H 5.363112 6.108969 5.433882 6.185462 6.093995 43 H 4.887217 5.066496 4.698359 5.102202 5.371843 44 H 2.733685 1.090366 2.190348 2.807905 4.226828 45 H 3.309037 1.090314 2.180517 2.761905 4.198669 46 H 6.023442 4.220531 2.781797 2.169518 1.092033 47 H 6.795324 4.715379 3.510901 2.171524 1.092348 48 H 5.800456 4.242374 2.824860 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226560 1.365993 0.000000 19 C 7.734892 6.613660 5.702191 0.000000 20 C 3.596574 2.537510 1.474676 4.227596 0.000000 21 C 4.716935 3.034775 2.503546 3.719583 1.400250 22 C 5.972917 4.411630 3.775461 2.453549 2.420880 23 C 6.316441 5.202716 4.266763 1.435435 2.792161 24 C 5.538485 4.939349 3.764800 2.453791 2.421013 25 C 4.155873 3.756633 2.486852 3.720106 1.399863 26 C 3.866642 6.243137 5.748591 10.258944 6.749641 27 C 4.882212 7.240928 6.555026 10.498490 7.364167 28 C 6.137885 8.534793 7.909063 11.834344 8.745687 29 C 6.585742 8.991423 8.551387 12.879867 9.539343 30 C 5.874192 8.214136 7.955372 12.694190 9.079974 31 C 4.527792 6.848313 6.598251 11.451446 7.747379 32 H 6.812169 8.021419 7.119129 8.896245 7.199064 33 H 5.697749 7.609051 7.193433 11.235042 8.049784 34 H 2.452971 4.195272 3.175509 7.072083 3.772355 35 H 2.120051 4.267315 4.329121 9.790054 5.699091 36 H 3.489711 1.079780 2.208781 6.611400 2.940069 37 H 4.822892 2.753566 2.729225 4.584742 2.161139 38 H 6.859517 5.077126 4.648611 2.675376 3.403673 39 H 6.179927 5.875685 4.633380 2.675760 3.403981 40 H 3.778662 4.023021 2.686509 4.593600 2.150938 41 H 4.904129 7.143522 6.283571 9.740577 6.905650 42 H 7.650931 10.059231 9.629229 13.898522 10.611243 43 H 6.517791 8.773211 8.654900 13.585942 9.854578 44 H 3.356328 5.095693 4.951268 9.788013 6.059521 45 H 2.579463 3.930862 3.509037 8.030020 4.423386 46 H 2.771826 4.805826 4.202440 8.590583 5.102914 47 H 2.697427 4.501062 4.416728 9.468517 5.611711 48 H 3.440357 5.716485 5.412516 10.249740 6.538520 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407633 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789164 2.407569 1.386120 0.000000 26 C 8.005932 9.042514 8.998184 7.904895 6.702710 27 C 8.679000 9.581278 9.337822 8.132032 7.056853 28 C 10.062198 10.964581 10.698340 9.472405 8.421639 29 C 10.818396 11.820466 11.681095 10.510621 9.378356 30 C 10.293843 11.396457 11.419676 10.343304 9.121414 31 C 8.937350 10.064401 10.147801 9.122063 7.867767 32 H 7.957324 8.390969 8.115212 7.366339 6.878039 33 H 9.046913 10.005288 10.067665 9.182949 8.135491 34 H 5.091752 5.978415 5.818377 4.709302 3.526902 35 H 6.793385 8.061475 8.385723 7.534693 6.162447 36 H 2.942636 4.261984 5.272404 5.281510 4.281310 37 H 1.084398 2.133401 3.385689 3.873406 3.401983 38 H 2.146846 1.083861 2.157585 3.408492 3.873000 39 H 3.873217 3.408601 2.157026 1.083981 2.147636 40 H 3.395692 3.872715 3.390749 2.142440 1.083568 41 H 8.239168 9.026518 8.651126 7.392594 6.419255 42 H 11.896397 12.887322 12.719945 11.529826 10.419487 43 H 11.021448 12.176234 12.282808 11.252772 9.998141 44 H 6.996843 8.149193 8.469550 7.717642 6.493477 45 H 5.341704 6.429162 6.724716 6.024352 4.851603 46 H 6.461651 7.448808 7.319190 6.159526 4.928041 47 H 6.817035 7.974618 8.117514 7.145036 5.828662 48 H 7.844141 8.946287 8.938131 7.824743 6.542658 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825213 2.428904 1.384948 0.000000 30 C 2.443019 2.785968 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394068 1.384310 32 H 5.559833 5.492837 6.270314 7.037714 7.091157 33 H 3.049826 3.543587 3.918386 3.899874 3.445995 34 H 3.196767 3.609143 4.993484 5.876982 5.634932 35 H 2.758458 4.040161 4.998697 5.055755 4.099520 36 H 7.296787 8.316121 9.604954 10.031218 9.209452 37 H 8.304606 9.118385 10.487207 11.129027 10.480145 38 H 10.013837 10.597415 11.981598 12.807354 12.337625 39 H 8.131958 8.174660 9.461979 10.592996 10.567303 40 H 5.898293 6.137644 7.480696 8.486308 8.320382 41 H 2.146037 1.081634 2.145993 3.402901 3.867495 42 H 3.908192 3.404879 2.147696 1.083161 2.162225 43 H 3.410126 3.868861 3.377266 2.162204 1.083386 44 H 2.752663 3.992901 4.928460 4.987722 4.059042 45 H 3.461358 4.469139 5.690063 6.121649 5.430984 46 H 3.332387 3.678414 4.770640 5.476081 5.248246 47 H 4.010168 4.743000 5.666716 5.989913 5.425466 48 H 2.668745 3.205893 3.956662 4.270886 3.875539 31 32 33 34 35 31 C 0.000000 32 H 6.399902 0.000000 33 H 2.983885 4.162721 0.000000 34 H 4.434771 5.025345 4.939839 0.000000 35 H 2.823876 7.125635 4.717950 3.490887 0.000000 36 H 7.845975 8.835499 8.537866 5.235504 5.212388 37 H 9.101488 8.415076 9.218538 5.622228 6.806282 38 H 10.990930 9.137447 10.837011 6.999135 8.928243 39 H 9.422532 7.414225 9.463155 4.995940 8.072185 40 H 7.124750 6.525087 7.563306 2.752370 5.623860 41 H 3.367021 5.154774 4.126583 3.169562 4.522649 42 H 3.386796 7.796148 4.661873 6.930398 6.063039 43 H 2.135604 7.883712 3.961815 6.556504 4.572222 44 H 2.821673 5.161006 2.696190 3.633694 2.562636 45 H 4.113854 4.605380 3.796702 2.539877 3.070298 46 H 4.258914 7.389856 6.180177 2.647852 3.061402 47 H 4.432640 8.586488 6.758201 3.889007 2.512476 48 H 3.076700 7.833375 5.640762 3.742871 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726900 2.457378 0.000000 39 H 6.291870 4.957346 4.303483 0.000000 40 H 4.747493 4.298105 4.956559 2.472106 0.000000 41 H 8.219258 8.790059 10.064966 7.332733 5.455344 42 H 11.095144 12.212097 13.878716 11.571432 9.507735 43 H 9.719481 11.124054 13.085637 11.529163 9.238629 44 H 5.985781 7.000215 8.945385 8.242345 6.075944 45 H 4.836376 5.447382 7.241166 6.598914 4.561319 46 H 5.816688 6.899136 8.475745 6.380777 4.040698 47 H 5.393033 7.007442 8.908435 7.556047 5.157853 48 H 6.714304 8.125848 9.936784 8.085777 5.700234 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518484 0.000000 44 H 4.475715 5.984672 4.538839 0.000000 45 H 4.538504 7.176816 6.087544 1.771949 0.000000 46 H 3.518041 6.435951 6.082671 4.762080 4.411341 47 H 4.911886 6.909360 6.005883 4.906862 4.853019 48 H 3.563923 5.172115 4.573717 4.424103 4.756259 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774639 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319094 0.0729731 0.0655472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4758575879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4334013432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-11228.chk" B after Tr= -0.000010 0.000005 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3275 3013. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3102 1624. Error on total polarization charges = 0.01038 SCF Done: E(RwB97XD) = -1794.99738102 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000459 0.000002009 0.000001400 2 9 -0.000000167 0.000002242 0.000001929 3 9 -0.000002413 -0.000000467 0.000000081 4 8 -0.000000518 -0.000000434 -0.000000599 5 7 0.000001806 -0.000000548 0.000000903 6 7 0.000002597 -0.000001138 -0.000000349 7 7 0.000001794 -0.000001328 0.000000258 8 7 0.000000826 0.000000335 0.000000894 9 7 0.000000608 -0.000003552 -0.000001516 10 6 0.000001330 -0.000002154 -0.000001100 11 6 0.000002448 -0.000000490 -0.000000200 12 6 0.000001441 0.000001118 -0.000000136 13 6 0.000000233 0.000000611 0.000000685 14 6 -0.000000169 0.000001804 0.000000130 15 6 -0.000002483 0.000000610 0.000000973 16 6 -0.000001263 0.000000549 0.000000911 17 6 -0.000000046 0.000001517 0.000000646 18 6 -0.000000419 0.000000272 -0.000000373 19 6 -0.000000579 -0.000001992 -0.000001630 20 6 -0.000000175 -0.000000516 -0.000000134 21 6 0.000000244 -0.000000436 -0.000000175 22 6 -0.000000171 -0.000000670 -0.000000978 23 6 0.000000346 -0.000002500 -0.000001977 24 6 -0.000001096 -0.000001695 -0.000001194 25 6 -0.000000210 -0.000000449 -0.000000287 26 6 -0.000000469 0.000000876 -0.000000020 27 6 -0.000000752 0.000000113 -0.000001033 28 6 -0.000000437 0.000000337 -0.000000644 29 6 -0.000001183 0.000000575 0.000001080 30 6 0.000000279 0.000001243 -0.000000137 31 6 0.000000242 0.000000696 0.000000388 32 1 0.000001746 -0.000002475 -0.000001212 33 1 0.000001681 0.000000140 0.000000067 34 1 -0.000000252 -0.000000781 0.000000415 35 1 -0.000000446 0.000001926 0.000001206 36 1 0.000000589 0.000001478 0.000000597 37 1 0.000001215 0.000000210 0.000000284 38 1 0.000001053 -0.000001053 -0.000000143 39 1 -0.000000874 -0.000002125 -0.000001476 40 1 -0.000000980 -0.000001095 -0.000001057 41 1 -0.000001097 -0.000000708 -0.000000516 42 1 -0.000000960 0.000000717 0.000000364 43 1 -0.000000129 0.000001904 0.000001415 44 1 0.000000696 0.000000902 0.000000763 45 1 0.000001273 0.000000128 0.000000587 46 1 -0.000001848 0.000000936 0.000000103 47 1 -0.000001979 0.000001821 0.000000593 48 1 -0.000001791 0.000001536 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003552 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001109 RMS 0.000000249 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 126 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 DE= 5.82D-11 DEPred=-5.74D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00206 0.00385 0.00475 0.00593 Eigenvalues --- 0.00819 0.00848 0.00893 0.01305 0.01368 Eigenvalues --- 0.01440 0.01618 0.01661 0.01807 0.01893 Eigenvalues --- 0.01954 0.02039 0.02047 0.02132 0.02156 Eigenvalues --- 0.02198 0.02218 0.02260 0.02308 0.02417 Eigenvalues --- 0.02483 0.02599 0.02679 0.02768 0.02854 Eigenvalues --- 0.03017 0.03258 0.03594 0.04194 0.04459 Eigenvalues --- 0.04732 0.04952 0.05151 0.05426 0.05521 Eigenvalues --- 0.05622 0.05756 0.06140 0.06877 0.07111 Eigenvalues --- 0.07675 0.08140 0.08536 0.08622 0.10172 Eigenvalues --- 0.11560 0.12161 0.12540 0.13056 0.13468 Eigenvalues --- 0.13856 0.14137 0.14377 0.14566 0.14918 Eigenvalues --- 0.14977 0.15561 0.15693 0.16004 0.16133 Eigenvalues --- 0.16452 0.17463 0.17996 0.19100 0.19348 Eigenvalues --- 0.19838 0.20299 0.20992 0.21258 0.21847 Eigenvalues --- 0.22071 0.22425 0.22671 0.22782 0.23073 Eigenvalues --- 0.23569 0.24503 0.24673 0.25800 0.26389 Eigenvalues --- 0.27197 0.27463 0.28510 0.28787 0.29451 Eigenvalues --- 0.30581 0.30899 0.32217 0.32642 0.33211 Eigenvalues --- 0.33980 0.34110 0.34322 0.34504 0.34814 Eigenvalues --- 0.34981 0.35149 0.35499 0.35537 0.35593 Eigenvalues --- 0.35700 0.35795 0.35968 0.36292 0.36310 Eigenvalues --- 0.36562 0.37245 0.37492 0.38678 0.38884 Eigenvalues --- 0.40242 0.41615 0.41907 0.42702 0.43939 Eigenvalues --- 0.44293 0.44609 0.45704 0.45992 0.47410 Eigenvalues --- 0.47934 0.48325 0.48896 0.49323 0.49904 Eigenvalues --- 0.50603 0.51313 0.52021 0.53290 0.57337 Eigenvalues --- 0.59452 0.63961 1.26505 Eigenvalue 1 is 3.90D-07 Eigenvector: D73 D75 D74 D76 D67 1 0.37796 0.35557 0.32666 0.30427 -0.18237 D93 D63 D105 D124 D121 1 0.16402 -0.15384 0.14154 0.12059 -0.11671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 270 269 268 267 266 RFO step: Lambda=-3.27796755D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.07187 0.07675 0.25761 0.56640 0.17110 Iteration 1 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00000 0.00000 0.00000 0.00000 3.27538 R2 3.24657 0.00000 0.00000 0.00000 0.00000 3.24657 R3 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R4 2.54148 0.00000 0.00000 0.00000 0.00000 2.54148 R5 2.65408 0.00000 0.00000 0.00000 0.00000 2.65408 R6 1.84111 0.00000 0.00000 0.00000 0.00000 1.84111 R7 2.55559 0.00000 0.00000 0.00000 0.00000 2.55559 R8 2.54012 0.00000 0.00000 0.00000 0.00000 2.54012 R9 2.73569 0.00000 0.00000 0.00000 0.00000 2.73569 R10 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R11 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R12 2.49731 0.00000 0.00000 0.00000 0.00000 2.49731 R13 2.46223 0.00000 0.00000 0.00000 0.00000 2.46223 R14 2.60716 0.00000 0.00000 0.00000 0.00000 2.60716 R15 2.19182 0.00000 0.00000 0.00000 0.00000 2.19182 R16 2.04249 0.00000 0.00000 0.00000 0.00000 2.04249 R17 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93579 0.00000 0.00000 0.00000 0.00000 2.93579 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R21 2.95522 0.00000 0.00000 0.00000 0.00000 2.95522 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R26 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R31 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 R32 2.71258 0.00000 0.00000 0.00000 0.00000 2.71258 R33 2.64609 0.00000 0.00000 0.00000 0.00000 2.64609 R34 2.64536 0.00000 0.00000 0.00000 0.00000 2.64536 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R36 2.04921 0.00000 0.00000 0.00000 0.00000 2.04921 R37 2.64503 0.00000 0.00000 0.00000 0.00000 2.64503 R38 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R39 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R40 2.61939 0.00000 0.00000 0.00000 0.00000 2.61939 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63380 0.00000 0.00000 0.00000 0.00000 2.63381 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61717 0.00000 0.00000 0.00000 0.00000 2.61717 R48 2.62747 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61597 0.00000 0.00000 0.00000 0.00000 2.61597 R51 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11299 0.00000 0.00000 0.00000 0.00000 2.11300 A5 2.25552 0.00000 0.00000 0.00000 0.00000 2.25552 A6 1.78838 0.00000 0.00000 0.00000 0.00000 1.78838 A7 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A8 1.95766 0.00000 0.00000 0.00000 0.00000 1.95766 A9 2.00893 0.00000 0.00000 0.00000 0.00000 2.00893 A10 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A11 2.15147 0.00000 0.00000 0.00000 0.00000 2.15146 A12 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A13 2.14437 0.00000 0.00000 0.00000 0.00000 2.14437 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90063 0.00000 0.00000 0.00000 0.00000 1.90063 A17 1.86029 0.00000 0.00000 0.00000 0.00000 1.86029 A18 1.93134 0.00000 0.00000 0.00000 0.00000 1.93134 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 A21 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A22 1.92945 0.00000 0.00000 0.00000 0.00000 1.92945 A23 1.86964 0.00000 0.00000 0.00000 0.00000 1.86964 A24 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A25 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A26 1.92754 0.00000 0.00000 0.00000 0.00000 1.92754 A27 1.94413 0.00000 0.00000 0.00000 0.00001 1.94413 A28 1.92663 0.00000 0.00000 0.00000 0.00000 1.92663 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91484 0.00000 0.00000 0.00000 -0.00001 1.91483 A31 1.90222 0.00000 0.00000 0.00000 0.00000 1.90222 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A34 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A35 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A36 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A37 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A38 1.89082 0.00000 0.00000 0.00000 0.00000 1.89082 A39 1.98477 0.00000 0.00000 0.00000 0.00000 1.98477 A40 2.14640 0.00000 0.00000 0.00000 0.00000 2.14640 A41 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A42 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24729 0.00000 0.00000 0.00000 0.00000 2.24729 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99295 A46 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11336 0.00000 0.00000 0.00000 0.00000 2.11336 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A51 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A52 2.10029 0.00000 0.00000 0.00000 0.00000 2.10029 A53 2.07645 0.00000 0.00000 0.00000 0.00000 2.07644 A54 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A57 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A58 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A59 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A60 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A61 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A62 2.09958 0.00000 0.00000 0.00000 0.00000 2.09958 A63 2.10633 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A67 2.13976 0.00000 0.00000 0.00000 0.00000 2.13976 A68 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 A69 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A70 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 A73 2.07603 0.00000 0.00000 0.00000 0.00000 2.07604 A74 2.13825 0.00000 0.00000 0.00000 0.00000 2.13825 A75 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 A76 2.10256 0.00000 0.00000 0.00000 0.00000 2.10255 A77 2.11862 0.00000 0.00000 0.00000 0.00000 2.11863 A78 2.08164 0.00000 0.00000 0.00000 0.00000 2.08163 A79 2.11827 0.00000 0.00000 0.00000 0.00000 2.11828 A80 2.08328 0.00000 0.00000 0.00000 0.00000 2.08327 A81 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A82 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 A83 2.14768 0.00000 0.00000 0.00000 0.00000 2.14768 A84 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14188 D1 0.00026 0.00000 0.00000 0.00000 -0.00001 0.00025 D2 3.12762 0.00000 0.00000 0.00001 0.00000 3.12762 D3 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D4 -3.11310 0.00000 0.00001 0.00000 0.00001 -3.11309 D5 1.26448 0.00000 0.00000 0.00000 -0.00001 1.26448 D6 -0.84895 0.00000 0.00000 -0.00001 -0.00001 -0.84896 D7 -2.94998 0.00000 0.00000 0.00000 0.00000 -2.94999 D8 0.00507 0.00000 0.00000 0.00000 0.00000 0.00508 D9 3.08667 0.00000 0.00000 0.00000 0.00000 3.08667 D10 -0.00608 0.00000 -0.00001 0.00000 0.00000 -0.00608 D11 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D12 -3.08132 0.00000 0.00000 0.00000 0.00000 -3.08132 D13 0.06781 0.00000 0.00000 0.00000 0.00000 0.06781 D14 -1.58261 0.00000 0.00001 -0.00001 0.00001 -1.58260 D15 2.55895 0.00000 0.00001 -0.00001 0.00000 2.55896 D16 0.51525 0.00000 0.00001 0.00000 0.00001 0.51526 D17 1.48600 0.00000 0.00000 0.00000 0.00000 1.48600 D18 -0.65563 0.00000 0.00000 0.00000 0.00000 -0.65563 D19 -2.69933 0.00000 0.00000 0.00000 0.00000 -2.69932 D20 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D21 3.13200 0.00000 0.00000 0.00001 0.00000 3.13200 D22 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00086 D23 -3.13534 0.00000 0.00000 -0.00001 -0.00001 -3.13534 D24 0.00411 0.00000 0.00001 0.00000 0.00000 0.00412 D25 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D26 -0.00853 0.00000 0.00000 0.00001 0.00001 -0.00852 D27 -3.13583 0.00000 0.00000 -0.00001 0.00000 -3.13584 D28 0.01516 0.00000 0.00000 0.00000 -0.00001 0.01515 D29 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D30 0.95272 0.00000 -0.00001 0.00001 0.00000 0.95272 D31 3.07485 0.00000 -0.00001 0.00000 0.00000 3.07485 D32 -1.09202 0.00000 -0.00001 0.00001 0.00000 -1.09203 D33 3.07680 0.00000 0.00000 0.00001 0.00000 3.07681 D34 -1.08425 0.00000 0.00000 0.00000 0.00000 -1.08425 D35 1.03206 0.00000 -0.00001 0.00000 0.00000 1.03206 D36 -1.11123 0.00000 -0.00001 0.00001 0.00000 -1.11123 D37 1.01090 0.00000 0.00000 0.00000 0.00000 1.01090 D38 3.12722 0.00000 -0.00001 0.00001 0.00000 3.12721 D39 -1.04234 0.00000 0.00000 0.00000 0.00000 -1.04233 D40 1.08946 0.00000 0.00000 0.00000 0.00000 1.08946 D41 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D42 3.12829 0.00000 0.00000 0.00000 0.00000 3.12829 D43 -1.02310 0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04003 0.00000 0.00000 0.00000 0.00000 1.04002 D45 1.02372 0.00000 0.00000 0.00000 0.00000 1.02372 D46 -3.12767 0.00000 0.00000 0.00000 0.00000 -3.12767 D47 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06455 D48 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02878 D49 -3.13849 0.00000 0.00000 0.00000 0.00000 -3.13850 D50 2.04345 0.00000 0.00000 0.00000 0.00001 2.04346 D51 -1.06625 0.00000 0.00000 0.00000 0.00000 -1.06625 D52 -2.13104 0.00000 0.00000 0.00000 0.00001 -2.13103 D53 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D54 1.00705 0.00000 0.00001 0.00000 0.00000 1.00706 D55 3.10352 0.00000 0.00001 0.00000 0.00000 3.10352 D56 -1.08917 0.00000 0.00001 0.00000 0.00001 -1.08916 D57 -1.13154 0.00000 0.00001 0.00000 0.00000 -1.13153 D58 0.96493 0.00000 0.00001 0.00000 0.00000 0.96493 D59 3.05543 0.00000 0.00001 0.00000 0.00001 3.05543 D60 3.08501 0.00000 0.00001 0.00000 0.00001 3.08502 D61 -1.10171 0.00000 0.00001 0.00000 0.00001 -1.10170 D62 0.98880 0.00000 0.00001 0.00000 0.00001 0.98881 D63 2.36968 0.00000 0.00000 -0.00001 -0.00001 2.36967 D64 -0.78751 0.00000 0.00000 0.00000 0.00000 -0.78751 D65 -1.76456 0.00000 0.00000 -0.00001 -0.00001 -1.76457 D66 1.36143 0.00000 0.00000 0.00000 0.00000 1.36144 D67 0.30965 0.00000 0.00000 -0.00001 -0.00001 0.30964 D68 -2.84754 0.00000 0.00000 0.00000 0.00000 -2.84754 D69 -0.01466 0.00000 0.00000 0.00000 0.00000 -0.01466 D70 3.13764 0.00000 0.00000 0.00000 0.00000 3.13764 D71 3.10445 0.00000 0.00000 0.00000 -0.00001 3.10444 D72 -0.02644 0.00000 -0.00001 0.00000 -0.00001 -0.02644 D73 2.83197 0.00000 -0.00001 0.00002 0.00002 2.83199 D74 -0.30741 0.00000 0.00000 0.00002 0.00002 -0.30739 D75 -0.32082 0.00000 0.00000 0.00002 0.00002 -0.32080 D76 2.82299 0.00000 0.00000 0.00002 0.00002 2.82301 D77 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D78 -0.02753 0.00000 -0.00001 0.00000 -0.00001 -0.02754 D79 -0.01120 0.00000 0.00000 0.00000 0.00000 -0.01120 D80 3.11187 0.00000 -0.00001 0.00000 -0.00001 3.11186 D81 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13623 D82 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D83 0.00753 0.00000 0.00001 0.00000 0.00001 0.00753 D84 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13921 0.00000 0.00000 -0.00001 -0.00001 3.13920 D87 -3.11603 0.00000 0.00000 0.00000 0.00000 -3.11603 D88 0.01590 0.00000 0.00000 0.00000 0.00000 0.01590 D89 3.13797 0.00000 0.00000 0.00000 -0.00001 3.13796 D90 0.00039 0.00000 0.00001 0.00000 0.00000 0.00039 D91 0.00602 0.00000 0.00000 0.00000 0.00000 0.00602 D92 -3.13156 0.00000 0.00001 0.00000 0.00001 -3.13155 D93 -3.14159 0.00000 0.00001 0.00001 0.00001 -3.14157 D94 0.00318 0.00000 0.00000 0.00000 0.00001 0.00319 D95 -0.00401 0.00000 0.00000 0.00001 0.00000 -0.00401 D96 3.14076 0.00000 -0.00001 0.00000 0.00000 3.14075 D97 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D98 -3.13507 0.00000 0.00000 -0.00001 0.00000 -3.13507 D99 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D100 0.00334 0.00000 0.00001 0.00000 0.00000 0.00335 D101 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D102 0.02721 0.00000 0.00000 0.00000 0.00000 0.02721 D103 0.00176 0.00000 0.00000 0.00000 0.00001 0.00176 D104 3.13862 0.00000 0.00000 0.00000 0.00001 3.13863 D105 -0.02214 0.00000 0.00001 0.00001 0.00001 -0.02213 D106 3.10872 0.00000 0.00000 0.00000 0.00000 3.10872 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13280 D108 -0.00194 0.00000 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13917 0.00000 0.00000 0.00000 0.00000 3.13916 D110 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00044 D111 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D112 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13727 D113 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D114 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D115 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D116 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D117 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D118 3.14116 0.00000 0.00000 0.00000 -0.00001 3.14116 D119 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D120 0.00012 0.00000 0.00000 0.00000 0.00000 0.00011 D121 3.13177 0.00000 -0.00001 -0.00001 -0.00001 3.13176 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00072 D123 -0.00873 0.00000 0.00000 0.00000 -0.00001 -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 0.000055 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.191218D-11 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) 1.7333 -DE/DX = 0.0 ! ! R2 R(1,17) 1.718 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3546 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3449 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4045 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9743 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3524 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3442 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4477 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3201 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3594 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3215 -DE/DX = 0.0 ! ! R13 R(8,16) 1.303 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3796 -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) 1.4002 -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) 1.3991 -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) 89.5721 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6056 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.5951 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0658 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.2316 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4666 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3141 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.1659 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.1033 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.6256 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2699 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5199 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8633 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.6153 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.9843 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.8981 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5867 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6577 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8862 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.695 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6373 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5492 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1227 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.7217 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.3259 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4399 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.3905 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.3877 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9966 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7118 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9891 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.286 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1716 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3118 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5105 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7854 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6716 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.3363 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7192 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.9797 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.2958 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3488 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8783 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7605 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.1874 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.2756 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5342 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0867 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7728 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.1404 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.6824 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3378 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9715 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.63 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2758 -DE/DX = 0.0 ! ! A56 A(23,22,38) 120.0919 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.8542 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9115 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.2339 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6267 -DE/DX = 0.0 ! ! A61 A(23,24,39) 120.0761 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.297 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.6839 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.477 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.838 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2778 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.5991 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0993 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9221 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6818 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3956 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5393 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9481 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5125 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1442 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.4675 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.3883 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2689 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.3683 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3628 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3911 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5533 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0529 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9949 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0167 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0145 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.1994 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4624 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3669 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.4493 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.6415 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.0219 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.2908 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.8532 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.3485 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.9169 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.5466 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 3.885 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.6765 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.6175 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.5222 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 85.1414 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.5646 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -154.6598 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1499 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4504 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.049 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.642 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2359 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.7843 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4882 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.6702 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.868 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.6969 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.5867 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 176.1757 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.5686 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.2881 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.1229 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.1328 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.6686 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.9204 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.176 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.7214 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.4212 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.3703 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.2379 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.6195 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.589 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.6549 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.2025 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.994 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.6492 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8225 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 117.0814 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.0919 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.0992 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.7275 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.7001 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.8187 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4043 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.8322 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2865 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.0635 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.7588 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.1225 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6545 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.7719 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.1208 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.1026 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.0046 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.7409 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.1519 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8399 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.7734 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8716 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.5152 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.2609 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.6123 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -18.3805 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 161.7464 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4844 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.5777 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6417 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2963 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.6928 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0661 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4315 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9417 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.4169 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8632 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5354 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9109 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.7921 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0226 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3448 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4247 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9988 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1825 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2295 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9519 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.001 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6265 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8172 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.1917 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.1703 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.5589 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.1011 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.8302 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.268 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.1167 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4959 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.1113 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.8607 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0249 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1335 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7521 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9328 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0361 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0476 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9213 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0395 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9751 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9291 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0064 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.4364 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0411 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5005 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8957 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992919 7.927806 6.677300 2 9 0 -2.006906 10.812471 2.835682 3 9 0 2.412109 9.469361 -0.000043 4 8 0 1.072968 8.393426 4.471286 5 7 0 1.117313 11.169737 5.084443 6 7 0 2.151895 10.906559 5.914654 7 7 0 2.699659 12.550937 4.462326 8 7 0 -0.511432 7.358199 6.486226 9 7 0 3.789729 4.281616 11.978439 10 6 0 3.071606 11.759362 5.503067 11 6 0 1.464050 12.145400 4.227322 12 6 0 -0.104831 10.396181 5.145366 13 6 0 -0.064470 9.169065 4.193481 14 6 0 -1.365224 8.319548 4.372200 15 6 0 -1.373861 7.104369 3.433545 16 6 0 -1.499423 7.859387 5.800389 17 6 0 -2.209290 7.235709 8.040563 18 6 0 -0.890988 7.007100 7.765327 19 6 0 2.997782 4.744011 11.268308 20 6 0 0.109633 6.428906 8.681362 21 6 0 -0.108425 6.398364 10.064192 22 6 0 0.832788 5.843464 10.916304 23 6 0 2.017446 5.315993 10.389529 24 6 0 2.251194 5.348754 9.010437 25 6 0 1.300516 5.902479 8.167271 26 6 0 0.062512 9.652423 2.751406 27 6 0 1.188025 9.325439 1.997193 28 6 0 1.313333 9.799654 0.701625 29 6 0 0.353062 10.600288 0.105851 30 6 0 -0.775467 10.932654 0.846901 31 6 0 -0.899168 10.457830 2.141333 32 1 0 4.042720 11.816673 5.974092 33 1 0 0.794512 12.524841 3.468920 34 1 0 0.904559 7.946434 5.320430 35 1 0 -2.219792 8.957186 4.135901 36 1 0 -2.757806 7.022101 8.945784 37 1 0 -1.011579 6.825505 10.485833 38 1 0 0.658211 5.825289 11.985859 39 1 0 3.169881 4.940221 8.605307 40 1 0 1.475316 5.924155 7.098115 41 1 0 1.961300 8.705371 2.430199 42 1 0 0.485583 10.953817 -0.909380 43 1 0 -1.558759 11.555964 0.432578 44 1 0 -0.946155 11.045223 4.900790 45 1 0 -0.210205 10.061478 6.177672 46 1 0 -0.494725 6.482390 3.614645 47 1 0 -2.270502 6.503064 3.599950 48 1 0 -1.365139 7.426802 2.389980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904237 0.000000 3 F 8.727979 5.419684 0.000000 4 O 4.649165 4.244126 4.789960 0.000000 5 N 5.471866 3.865916 5.515412 2.843560 0.000000 6 N 5.993638 5.175378 6.092363 3.092447 1.352358 7 N 7.660606 5.274465 5.430610 4.464426 2.190561 8 N 2.553182 5.243558 7.421306 2.764417 4.375572 9 N 9.348855 12.642905 13.126102 8.980262 10.105207 10 C 7.268982 5.814020 5.996937 4.048290 2.083786 11 C 6.607197 3.969999 5.092211 3.780182 1.344173 12 C 4.096430 3.020898 5.802518 2.419220 1.447667 13 C 4.035579 2.884000 4.879473 1.404478 2.488596 14 C 2.848919 2.997884 5.891249 2.441323 3.846279 15 C 3.717707 3.808964 5.631721 2.953904 5.045655 16 C 1.733257 4.215178 7.178935 2.944301 4.279989 17 C 1.718010 6.318620 9.539280 4.985304 5.939824 18 C 2.539609 6.326730 8.790571 4.077956 5.343029 19 C 8.191605 11.531794 12.233057 7.951267 9.114072 20 C 3.986075 7.607059 9.482223 4.744691 6.035621 21 C 4.704310 8.679857 10.820025 6.054466 7.004737 22 C 6.078624 9.902088 11.610685 6.935290 7.903211 23 C 6.760619 10.171887 11.195956 6.737079 7.951132 24 C 6.292516 9.279613 9.909291 5.591255 7.112170 25 C 4.975494 7.966988 8.981275 4.462835 6.105850 26 C 5.265226 2.373880 3.622787 2.358831 2.976224 27 C 6.429392 3.622418 2.346922 2.646323 3.596880 28 C 7.599757 4.074799 1.344894 4.030583 4.596156 29 C 7.843576 3.614754 2.351571 4.944242 5.068997 30 C 6.923854 2.342250 3.608210 4.795891 4.647106 31 C 5.599983 1.354612 4.065356 3.685074 3.637980 32 H 8.069573 6.888832 6.622617 4.774565 3.125381 33 H 6.765431 3.343821 4.897579 4.260384 2.133171 34 H 4.126957 4.781711 5.735803 0.974273 3.238926 35 H 2.848870 2.275515 6.230799 3.357466 4.114776 36 H 2.453895 7.229391 10.618141 6.047850 6.865085 37 H 4.432347 8.683972 11.343068 6.555797 7.251175 38 H 6.777324 10.756419 12.649793 7.952116 8.740906 39 H 7.114982 9.724762 9.753941 5.780293 7.444218 40 H 4.914959 7.361374 7.989362 3.627590 5.630201 41 H 6.571663 4.511202 2.587080 2.247772 3.718928 42 H 8.877749 4.500885 2.596537 5.987670 6.030888 43 H 7.363213 2.555099 4.506536 5.765311 5.380556 44 H 4.130801 2.333246 6.146498 3.360560 2.075363 45 H 3.541988 3.867947 6.737306 2.709370 2.045896 46 H 4.208332 4.652212 5.517033 2.616019 5.170125 47 H 3.467256 4.384584 6.609517 3.938463 5.954734 48 H 4.613219 3.474661 4.914453 3.348218 5.237582 6 7 8 9 10 6 N 0.000000 7 N 2.261257 0.000000 8 N 4.473351 6.432092 0.000000 9 N 9.129176 11.227728 7.624287 0.000000 10 C 1.320056 1.359440 5.759775 9.917804 0.000000 11 C 2.203395 1.321521 5.649997 11.283958 2.088250 12 C 2.438258 3.602039 3.345529 9.962248 3.475050 13 C 3.300545 4.376041 2.955621 9.967326 4.273128 14 C 4.630541 5.868223 2.474320 10.036598 5.726835 15 C 5.748348 6.878739 3.182307 10.375250 6.761218 16 C 4.757146 6.436873 1.302954 8.885037 6.016022 17 C 6.083959 8.071753 2.305144 7.760268 7.402039 18 C 5.281089 7.384895 1.379649 6.862046 6.588169 19 C 8.206957 10.361388 6.482042 1.159860 9.080673 20 C 5.645784 7.873231 2.463317 5.387455 6.876671 21 C 6.530814 8.781822 3.726331 4.831207 7.723779 22 C 7.238196 9.493642 4.871031 3.508703 8.325461 23 C 7.162193 9.377716 5.079528 2.595295 8.155107 24 C 6.362620 8.529823 4.247542 3.509261 7.353273 25 C 5.553372 7.738618 2.868482 4.832016 6.673667 26 C 3.993058 4.275882 4.420606 11.308220 4.589714 27 C 4.333069 4.331945 5.187447 11.481912 4.665084 28 C 5.394822 4.861515 6.538508 12.796399 5.475932 29 C 6.088661 5.318874 7.208861 13.881449 6.153363 30 C 5.852542 5.269406 6.681948 13.747308 6.096171 31 C 4.873222 4.766514 5.351275 12.525974 5.363048 32 H 2.099301 2.151370 6.393793 9.638116 1.080838 33 H 3.231554 2.148748 6.124036 12.220229 3.147835 34 H 3.266694 5.015992 1.926170 8.129218 4.389519 35 H 5.106433 6.101032 3.316517 10.930723 6.141679 36 H 6.955712 8.969579 3.347922 7.718644 8.262929 37 H 6.896248 9.101455 4.065804 5.634873 8.114389 38 H 8.056670 10.295892 5.827850 3.491330 9.113962 39 H 6.623677 8.678041 4.887656 3.492276 7.492278 40 H 5.165528 7.236065 2.525481 5.645530 6.256354 41 H 4.125892 4.411699 4.937675 10.680901 4.472378 42 H 7.024690 6.025624 8.283567 14.883935 6.961026 43 H 6.651604 5.946676 7.440752 14.657059 6.869608 44 H 3.262677 3.968801 4.036922 10.875114 4.124941 45 H 2.522470 4.196084 2.737456 9.113461 3.756087 46 H 5.645167 6.910131 3.002215 9.651580 6.643139 47 H 6.656292 7.875466 3.486571 10.576404 7.732312 48 H 6.074665 6.861046 4.184824 11.331523 6.938811 11 12 13 14 15 11 C 0.000000 12 C 2.522689 0.000000 13 C 3.346055 1.553553 0.000000 14 C 4.760559 2.549270 1.563835 0.000000 15 C 5.839162 3.921326 2.560270 1.535516 0.000000 16 C 5.443034 2.968040 2.521211 1.506480 2.487523 17 C 7.220754 4.774881 4.810214 3.917147 4.683995 18 C 6.668268 4.355238 4.256209 3.668887 4.359698 19 C 10.329975 8.891774 8.888851 8.909354 9.277180 20 C 7.372328 5.318696 5.261166 4.931390 5.495142 21 C 8.340872 6.338564 6.491839 6.137529 6.787139 22 C 9.211698 7.410134 7.553877 7.334000 7.902586 23 C 9.215196 7.603526 7.587593 7.528084 7.942605 24 C 8.348185 6.779834 6.569638 6.589184 6.879312 25 C 7.384037 5.594664 5.322103 5.229814 5.568213 26 C 3.218318 2.512414 1.526217 2.538101 3.003508 27 C 3.605807 3.567767 2.533156 3.629264 3.682326 28 C 4.237426 4.702539 3.806447 4.778964 4.684972 29 C 4.539624 5.064389 4.351028 5.133810 5.126135 30 C 4.232426 4.383419 3.849073 4.427626 4.658817 31 C 3.575477 3.107891 2.562995 3.125096 3.625031 32 H 3.131902 4.461700 5.200905 6.636400 7.615743 33 H 1.080476 2.854905 3.538936 4.812989 5.838203 34 H 4.374841 2.655330 1.924541 2.488025 3.075809 35 H 4.872756 2.750051 2.166476 1.092111 2.154492 36 H 8.144700 5.732876 5.869234 4.953819 5.683912 37 H 8.578984 6.487873 6.781075 6.303470 7.067091 38 H 10.039326 8.262422 8.510245 8.263378 8.882986 39 H 8.601814 7.243095 6.914359 7.064433 7.216387 40 H 6.851676 5.129240 4.619229 4.608382 4.789549 41 H 3.912890 3.807870 2.725421 3.871174 3.833172 42 H 5.363112 6.108969 5.433882 6.185462 6.093995 43 H 4.887217 5.066496 4.698359 5.102202 5.371843 44 H 2.733685 1.090366 2.190348 2.807905 4.226828 45 H 3.309037 1.090314 2.180517 2.761905 4.198669 46 H 6.023442 4.220531 2.781797 2.169518 1.092033 47 H 6.795324 4.715379 3.510901 2.171524 1.092348 48 H 5.800456 4.242374 2.824860 2.173981 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.226560 1.365993 0.000000 19 C 7.734892 6.613660 5.702191 0.000000 20 C 3.596574 2.537510 1.474676 4.227596 0.000000 21 C 4.716935 3.034775 2.503546 3.719583 1.400250 22 C 5.972917 4.411630 3.775461 2.453549 2.420880 23 C 6.316441 5.202716 4.266763 1.435435 2.792161 24 C 5.538485 4.939349 3.764800 2.453791 2.421013 25 C 4.155873 3.756633 2.486852 3.720106 1.399863 26 C 3.866642 6.243137 5.748591 10.258944 6.749641 27 C 4.882212 7.240928 6.555026 10.498490 7.364167 28 C 6.137885 8.534793 7.909063 11.834344 8.745687 29 C 6.585742 8.991423 8.551387 12.879867 9.539343 30 C 5.874192 8.214136 7.955372 12.694190 9.079974 31 C 4.527792 6.848313 6.598251 11.451446 7.747379 32 H 6.812169 8.021419 7.119129 8.896245 7.199064 33 H 5.697749 7.609051 7.193433 11.235042 8.049784 34 H 2.452971 4.195272 3.175509 7.072083 3.772355 35 H 2.120051 4.267315 4.329121 9.790054 5.699091 36 H 3.489711 1.079780 2.208781 6.611400 2.940069 37 H 4.822892 2.753566 2.729225 4.584742 2.161139 38 H 6.859517 5.077126 4.648611 2.675376 3.403673 39 H 6.179927 5.875685 4.633380 2.675760 3.403981 40 H 3.778662 4.023021 2.686509 4.593600 2.150938 41 H 4.904129 7.143522 6.283571 9.740577 6.905650 42 H 7.650931 10.059231 9.629229 13.898522 10.611243 43 H 6.517791 8.773211 8.654900 13.585942 9.854578 44 H 3.356328 5.095693 4.951268 9.788013 6.059521 45 H 2.579463 3.930862 3.509037 8.030020 4.423386 46 H 2.771826 4.805826 4.202440 8.590583 5.102914 47 H 2.697427 4.501062 4.416728 9.468517 5.611711 48 H 3.440357 5.716485 5.412516 10.249740 6.538520 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407633 1.399690 0.000000 24 C 2.789244 2.426714 1.399145 0.000000 25 C 2.414399 2.789164 2.407569 1.386120 0.000000 26 C 8.005932 9.042514 8.998184 7.904895 6.702710 27 C 8.679000 9.581278 9.337822 8.132032 7.056853 28 C 10.062198 10.964581 10.698340 9.472405 8.421639 29 C 10.818396 11.820466 11.681095 10.510621 9.378356 30 C 10.293843 11.396457 11.419676 10.343304 9.121414 31 C 8.937350 10.064401 10.147801 9.122063 7.867767 32 H 7.957324 8.390969 8.115212 7.366339 6.878039 33 H 9.046913 10.005288 10.067665 9.182949 8.135491 34 H 5.091752 5.978415 5.818377 4.709302 3.526902 35 H 6.793385 8.061475 8.385723 7.534693 6.162447 36 H 2.942636 4.261984 5.272404 5.281510 4.281310 37 H 1.084398 2.133401 3.385689 3.873406 3.401983 38 H 2.146846 1.083861 2.157585 3.408492 3.873000 39 H 3.873217 3.408601 2.157026 1.083981 2.147636 40 H 3.395692 3.872715 3.390749 2.142440 1.083568 41 H 8.239168 9.026518 8.651126 7.392594 6.419255 42 H 11.896397 12.887322 12.719945 11.529826 10.419487 43 H 11.021448 12.176234 12.282808 11.252772 9.998141 44 H 6.996843 8.149193 8.469550 7.717642 6.493477 45 H 5.341704 6.429162 6.724716 6.024352 4.851603 46 H 6.461651 7.448808 7.319190 6.159526 4.928041 47 H 6.817035 7.974618 8.117514 7.145036 5.828662 48 H 7.844141 8.946287 8.938131 7.824743 6.542658 26 27 28 29 30 26 C 0.000000 27 C 1.393749 0.000000 28 C 2.405792 1.385308 0.000000 29 C 2.825213 2.428904 1.384948 0.000000 30 C 2.443019 2.785968 2.380731 1.390395 0.000000 31 C 1.394883 2.378962 2.720499 2.394068 1.384310 32 H 5.559833 5.492837 6.270314 7.037714 7.091157 33 H 3.049826 3.543587 3.918386 3.899874 3.445995 34 H 3.196767 3.609143 4.993484 5.876982 5.634932 35 H 2.758458 4.040161 4.998697 5.055755 4.099520 36 H 7.296787 8.316121 9.604954 10.031218 9.209452 37 H 8.304606 9.118385 10.487207 11.129027 10.480145 38 H 10.013837 10.597415 11.981598 12.807354 12.337625 39 H 8.131958 8.174660 9.461979 10.592996 10.567303 40 H 5.898293 6.137644 7.480696 8.486308 8.320382 41 H 2.146037 1.081634 2.145993 3.402901 3.867495 42 H 3.908192 3.404879 2.147696 1.083161 2.162225 43 H 3.410126 3.868861 3.377266 2.162204 1.083386 44 H 2.752663 3.992901 4.928460 4.987722 4.059042 45 H 3.461358 4.469139 5.690063 6.121649 5.430984 46 H 3.332387 3.678414 4.770640 5.476081 5.248246 47 H 4.010168 4.743000 5.666716 5.989913 5.425466 48 H 2.668745 3.205893 3.956662 4.270886 3.875539 31 32 33 34 35 31 C 0.000000 32 H 6.399902 0.000000 33 H 2.983885 4.162721 0.000000 34 H 4.434771 5.025345 4.939839 0.000000 35 H 2.823876 7.125635 4.717950 3.490887 0.000000 36 H 7.845975 8.835499 8.537866 5.235504 5.212388 37 H 9.101488 8.415076 9.218538 5.622228 6.806282 38 H 10.990930 9.137447 10.837011 6.999135 8.928243 39 H 9.422532 7.414225 9.463155 4.995940 8.072185 40 H 7.124750 6.525087 7.563306 2.752370 5.623860 41 H 3.367021 5.154774 4.126583 3.169562 4.522649 42 H 3.386796 7.796148 4.661873 6.930398 6.063039 43 H 2.135604 7.883712 3.961815 6.556504 4.572222 44 H 2.821673 5.161006 2.696190 3.633694 2.562636 45 H 4.113854 4.605380 3.796702 2.539877 3.070298 46 H 4.258914 7.389856 6.180177 2.647852 3.061402 47 H 4.432640 8.586488 6.758201 3.889007 2.512476 48 H 3.076700 7.833375 5.640762 3.742871 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.726900 2.457378 0.000000 39 H 6.291870 4.957346 4.303483 0.000000 40 H 4.747493 4.298105 4.956559 2.472106 0.000000 41 H 8.219258 8.790059 10.064966 7.332733 5.455344 42 H 11.095144 12.212097 13.878716 11.571432 9.507735 43 H 9.719481 11.124054 13.085637 11.529163 9.238629 44 H 5.985781 7.000215 8.945385 8.242345 6.075944 45 H 4.836376 5.447382 7.241166 6.598914 4.561319 46 H 5.816688 6.899136 8.475745 6.380777 4.040698 47 H 5.393033 7.007442 8.908435 7.556047 5.157853 48 H 6.714304 8.125848 9.936784 8.085777 5.700234 41 42 43 44 45 41 H 0.000000 42 H 4.287894 0.000000 43 H 4.950473 2.518484 0.000000 44 H 4.475715 5.984672 4.538839 0.000000 45 H 4.538504 7.176816 6.087544 1.771949 0.000000 46 H 3.518041 6.435951 6.082671 4.762080 4.411341 47 H 4.911886 6.909360 6.005883 4.906862 4.853019 48 H 3.563923 5.172115 4.573717 4.424103 4.756259 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774639 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319094 0.0729731 0.0655472 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09543 -24.85326 -24.84141 -19.27528 -14.54678 Alpha occ. eigenvalues -- -14.48048 -14.47669 -14.46550 -14.44858 -10.39729 Alpha occ. eigenvalues -- -10.39320 -10.38827 -10.38815 -10.36887 -10.35809 Alpha occ. eigenvalues -- -10.35592 -10.35463 -10.35118 -10.34769 -10.34633 Alpha occ. eigenvalues -- -10.34063 -10.33378 -10.33336 -10.33187 -10.33137 Alpha occ. eigenvalues -- -10.32413 -10.32380 -10.32150 -10.32149 -10.31808 Alpha occ. eigenvalues -- -10.29674 -8.11506 -6.06414 -6.06039 -6.05740 Alpha occ. eigenvalues -- -1.33927 -1.33053 -1.18988 -1.14376 -1.09178 Alpha occ. eigenvalues -- -1.02030 -1.01088 -0.98666 -0.98473 -0.94986 Alpha occ. eigenvalues -- -0.93093 -0.91825 -0.90465 -0.88093 -0.87071 Alpha occ. eigenvalues -- -0.85982 -0.84326 -0.83433 -0.77464 -0.76031 Alpha occ. eigenvalues -- -0.74475 -0.73144 -0.72644 -0.72314 -0.70264 Alpha occ. eigenvalues -- -0.69097 -0.68788 -0.65819 -0.65666 -0.63885 Alpha occ. eigenvalues -- -0.63211 -0.62912 -0.61598 -0.60945 -0.59438 Alpha occ. eigenvalues -- -0.58202 -0.57411 -0.57067 -0.56288 -0.55770 Alpha occ. eigenvalues -- -0.55257 -0.55101 -0.53976 -0.53400 -0.53253 Alpha occ. eigenvalues -- -0.52589 -0.52329 -0.52093 -0.51346 -0.51284 Alpha occ. eigenvalues -- -0.50515 -0.49785 -0.49404 -0.48782 -0.47268 Alpha occ. eigenvalues -- -0.47151 -0.46727 -0.46479 -0.45781 -0.45398 Alpha occ. eigenvalues -- -0.44793 -0.44703 -0.44247 -0.43210 -0.42705 Alpha occ. eigenvalues -- -0.42326 -0.42023 -0.38585 -0.38318 -0.37308 Alpha occ. eigenvalues -- -0.37030 -0.36922 -0.36674 -0.35160 -0.34519 Alpha occ. eigenvalues -- -0.34161 -0.32151 -0.30809 Alpha virt. eigenvalues -- -0.00301 0.03243 0.04420 0.05058 0.06487 Alpha virt. eigenvalues -- 0.07901 0.08321 0.10400 0.10520 0.12686 Alpha virt. eigenvalues -- 0.15368 0.16238 0.17434 0.17628 0.18087 Alpha virt. eigenvalues -- 0.19295 0.20140 0.20771 0.20857 0.21734 Alpha virt. eigenvalues -- 0.22464 0.22757 0.23196 0.23545 0.24512 Alpha virt. eigenvalues -- 0.24640 0.24831 0.25438 0.25640 0.25783 Alpha virt. eigenvalues -- 0.26247 0.26976 0.27320 0.27973 0.28870 Alpha virt. eigenvalues -- 0.29911 0.30357 0.30766 0.31358 0.32122 Alpha virt. eigenvalues -- 0.32540 0.33511 0.33979 0.34574 0.35608 Alpha virt. eigenvalues -- 0.36214 0.37319 0.37894 0.38156 0.39226 Alpha virt. eigenvalues -- 0.40241 0.40508 0.41614 0.42488 0.43969 Alpha virt. eigenvalues -- 0.44622 0.46385 0.46945 0.47462 0.48141 Alpha virt. eigenvalues -- 0.50939 0.51237 0.52511 0.53973 0.55375 Alpha virt. eigenvalues -- 0.56618 0.57048 0.57618 0.58300 0.58988 Alpha virt. eigenvalues -- 0.59497 0.60514 0.60724 0.60806 0.61803 Alpha virt. eigenvalues -- 0.61924 0.62664 0.62766 0.63679 0.64072 Alpha virt. eigenvalues -- 0.64388 0.64946 0.65311 0.65904 0.66279 Alpha virt. eigenvalues -- 0.66381 0.66603 0.66940 0.67442 0.67616 Alpha virt. eigenvalues -- 0.67975 0.68604 0.68811 0.69688 0.70143 Alpha virt. eigenvalues -- 0.71281 0.71430 0.72707 0.72996 0.73236 Alpha virt. eigenvalues -- 0.73580 0.74316 0.74693 0.75439 0.76574 Alpha virt. eigenvalues -- 0.78016 0.78117 0.78443 0.79446 0.80255 Alpha virt. eigenvalues -- 0.80606 0.81560 0.82099 0.83100 0.84636 Alpha virt. eigenvalues -- 0.84804 0.85638 0.86151 0.86406 0.86734 Alpha virt. eigenvalues -- 0.87188 0.87454 0.87892 0.88396 0.89235 Alpha virt. eigenvalues -- 0.89886 0.90166 0.90441 0.90873 0.91682 Alpha virt. eigenvalues -- 0.91991 0.92368 0.92982 0.93422 0.94246 Alpha virt. eigenvalues -- 0.94669 0.94889 0.95770 0.96249 0.96541 Alpha virt. eigenvalues -- 0.97107 0.97522 0.98210 0.98764 0.99760 Alpha virt. eigenvalues -- 1.00265 1.00580 1.01654 1.02397 1.02579 Alpha virt. eigenvalues -- 1.03820 1.04346 1.04438 1.06041 1.07061 Alpha virt. eigenvalues -- 1.08214 1.08784 1.09679 1.10082 1.10461 Alpha virt. eigenvalues -- 1.12024 1.13487 1.14561 1.16945 1.18048 Alpha virt. eigenvalues -- 1.18384 1.18761 1.19444 1.19838 1.21149 Alpha virt. eigenvalues -- 1.21770 1.23263 1.24613 1.25312 1.26094 Alpha virt. eigenvalues -- 1.26958 1.27947 1.28607 1.28876 1.29956 Alpha virt. eigenvalues -- 1.30644 1.31601 1.32938 1.34578 1.35335 Alpha virt. eigenvalues -- 1.36261 1.36808 1.37329 1.38977 1.39085 Alpha virt. eigenvalues -- 1.41027 1.41579 1.42696 1.43419 1.43763 Alpha virt. eigenvalues -- 1.44540 1.45075 1.45384 1.45869 1.45988 Alpha virt. eigenvalues -- 1.46412 1.47344 1.48667 1.48904 1.50230 Alpha virt. eigenvalues -- 1.51147 1.51504 1.52180 1.53512 1.55080 Alpha virt. eigenvalues -- 1.55207 1.56495 1.57481 1.58510 1.58804 Alpha virt. eigenvalues -- 1.59369 1.59906 1.60526 1.61924 1.62514 Alpha virt. eigenvalues -- 1.63629 1.65074 1.67870 1.68608 1.71061 Alpha virt. eigenvalues -- 1.71919 1.74582 1.74819 1.76484 1.77758 Alpha virt. eigenvalues -- 1.78559 1.81698 1.83280 1.83617 1.84283 Alpha virt. eigenvalues -- 1.84809 1.85412 1.86103 1.87357 1.88163 Alpha virt. eigenvalues -- 1.88417 1.89030 1.90068 1.90418 1.91424 Alpha virt. eigenvalues -- 1.91638 1.92554 1.93478 1.94259 1.95289 Alpha virt. eigenvalues -- 1.95477 1.96476 1.96983 1.98143 1.98902 Alpha virt. eigenvalues -- 1.99879 2.00598 2.00991 2.01659 2.01877 Alpha virt. eigenvalues -- 2.02323 2.02644 2.03125 2.03861 2.04618 Alpha virt. eigenvalues -- 2.04851 2.05327 2.05592 2.06344 2.07046 Alpha virt. eigenvalues -- 2.08690 2.09194 2.10373 2.11395 2.13381 Alpha virt. eigenvalues -- 2.13670 2.14562 2.14977 2.15684 2.16370 Alpha virt. eigenvalues -- 2.17777 2.18181 2.18690 2.19459 2.19700 Alpha virt. eigenvalues -- 2.20323 2.22047 2.23025 2.23703 2.24755 Alpha virt. eigenvalues -- 2.25325 2.26671 2.29446 2.30996 2.31170 Alpha virt. eigenvalues -- 2.31579 2.32611 2.33298 2.34924 2.35042 Alpha virt. eigenvalues -- 2.36115 2.36396 2.37117 2.37680 2.38334 Alpha virt. eigenvalues -- 2.38881 2.40369 2.40844 2.41262 2.41972 Alpha virt. eigenvalues -- 2.43417 2.43925 2.44335 2.45032 2.45727 Alpha virt. eigenvalues -- 2.47627 2.48181 2.48818 2.48888 2.49887 Alpha virt. eigenvalues -- 2.50015 2.52193 2.52998 2.53389 2.54259 Alpha virt. eigenvalues -- 2.55960 2.57198 2.57456 2.58052 2.58673 Alpha virt. eigenvalues -- 2.59422 2.59976 2.60756 2.61561 2.62569 Alpha virt. eigenvalues -- 2.64170 2.65463 2.66075 2.66411 2.67293 Alpha virt. eigenvalues -- 2.67560 2.68317 2.69856 2.70687 2.71503 Alpha virt. eigenvalues -- 2.71964 2.72917 2.73560 2.74191 2.74441 Alpha virt. eigenvalues -- 2.75356 2.77077 2.77282 2.78925 2.79420 Alpha virt. eigenvalues -- 2.80486 2.81613 2.83219 2.83606 2.84196 Alpha virt. eigenvalues -- 2.86000 2.86339 2.88368 2.89909 2.90484 Alpha virt. eigenvalues -- 2.91669 2.91819 2.93192 2.94756 2.96901 Alpha virt. eigenvalues -- 2.98372 2.99704 3.00398 3.02046 3.03012 Alpha virt. eigenvalues -- 3.04520 3.05728 3.10943 3.12551 3.13910 Alpha virt. eigenvalues -- 3.14578 3.15184 3.16583 3.17512 3.21662 Alpha virt. eigenvalues -- 3.23428 3.25891 3.26593 3.27749 3.30210 Alpha virt. eigenvalues -- 3.32063 3.34002 3.34773 3.38453 3.42046 Alpha virt. eigenvalues -- 3.44901 3.45423 3.47285 3.48374 3.54851 Alpha virt. eigenvalues -- 3.55915 3.56795 3.57336 3.58262 3.60274 Alpha virt. eigenvalues -- 3.61417 3.66229 3.67931 3.85895 3.88168 Alpha virt. eigenvalues -- 3.92591 4.04105 4.11871 4.14282 4.15063 Alpha virt. eigenvalues -- 4.18560 4.20152 4.21592 4.23956 4.24458 Alpha virt. eigenvalues -- 4.27097 4.31090 4.34360 4.35038 4.39268 Alpha virt. eigenvalues -- 4.42468 4.47556 4.49203 4.51195 4.52688 Alpha virt. eigenvalues -- 4.54460 4.55852 4.61263 4.72305 4.73140 Alpha virt. eigenvalues -- 4.77284 4.84122 4.94951 4.99612 5.39388 Alpha virt. eigenvalues -- 5.86628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.279224 -0.000062 0.000000 -0.000376 -0.000013 -0.000002 2 F -0.000062 9.103397 0.000000 0.000018 -0.000099 -0.000001 3 F 0.000000 0.000000 9.101915 0.000000 0.000000 0.000000 4 O -0.000376 0.000018 0.000000 8.241523 -0.002520 0.003366 5 N -0.000013 -0.000099 0.000000 -0.002520 6.700719 0.296681 6 N -0.000002 -0.000001 0.000000 0.003366 0.296681 6.769757 7 N 0.000000 0.000000 0.000000 -0.000044 -0.077825 -0.070308 8 N -0.082007 0.000000 0.000000 -0.019470 0.000014 -0.000031 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000310 -0.120128 0.485185 11 C 0.000000 -0.000001 -0.000001 0.000586 0.390510 -0.106054 12 C 0.001329 -0.005798 0.000000 -0.058276 0.243712 -0.048462 13 C 0.001300 0.002324 -0.000031 0.232523 -0.052831 -0.002140 14 C -0.053128 -0.007444 0.000000 -0.045033 0.003656 0.000005 15 C 0.000369 -0.000121 0.000000 -0.004675 -0.000088 0.000000 16 C 0.325662 0.000282 0.000000 -0.009025 0.000049 -0.000031 17 C 0.312151 0.000000 0.000000 -0.000042 0.000000 0.000001 18 C -0.077472 0.000000 0.000000 0.000428 0.000000 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.003368 0.000000 0.000000 0.000096 0.000000 -0.000002 21 C 0.000202 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 0.000046 0.000000 0.000000 -0.000116 0.000000 0.000002 26 C -0.000191 -0.061477 0.003480 -0.052699 -0.003961 -0.000004 27 C 0.000003 0.002744 -0.036951 -0.006577 0.000587 0.000048 28 C 0.000000 -0.000075 0.282706 0.000843 -0.000024 0.000002 29 C 0.000000 0.002880 -0.042105 -0.000005 0.000019 0.000000 30 C 0.000000 -0.042764 0.003195 -0.000056 0.000004 0.000001 31 C -0.000021 0.281885 0.000106 0.002800 -0.001221 -0.000013 32 H 0.000000 0.000000 0.000000 0.000003 0.004852 -0.045161 33 H 0.000000 0.000036 0.000000 0.000018 -0.041328 0.002849 34 H 0.000940 0.000001 0.000000 0.288889 -0.000495 0.001883 35 H -0.002100 0.015653 0.000000 0.003232 0.000011 -0.000002 36 H -0.026601 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000031 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 0.000028 0.000000 0.000000 0.000096 0.000000 -0.000003 41 H 0.000000 -0.000013 -0.000843 0.015392 -0.000050 0.000019 42 H 0.000000 -0.000016 -0.001058 0.000000 0.000000 0.000000 43 H 0.000000 -0.000104 -0.000015 0.000000 0.000000 0.000000 44 H 0.000134 0.013136 0.000000 0.003147 -0.032844 0.002685 45 H -0.000941 0.000128 0.000000 -0.002158 -0.032653 0.004556 46 H 0.000113 -0.000005 0.000000 0.010851 -0.000001 0.000000 47 H 0.002384 -0.000002 0.000000 0.000157 0.000001 0.000000 48 H -0.000207 0.000061 0.000000 0.000012 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.082007 0.000000 0.000000 0.000000 0.001329 2 F 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.005798 3 F 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 4 O -0.000044 -0.019470 0.000000 0.000310 0.000586 -0.058276 5 N -0.077825 0.000014 0.000000 -0.120128 0.390510 0.243712 6 N -0.070308 -0.000031 0.000000 0.485185 -0.106054 -0.048462 7 N 6.753036 0.000000 0.000000 0.460903 0.516460 0.005464 8 N 0.000000 6.934487 0.000000 0.000000 -0.000003 -0.005712 9 N 0.000000 0.000000 6.695634 0.000000 0.000000 0.000000 10 C 0.460903 0.000000 0.000000 4.700391 -0.123707 0.007647 11 C 0.516460 -0.000003 0.000000 -0.123707 4.692136 -0.035541 12 C 0.005464 -0.005712 0.000000 0.007647 -0.035541 5.039406 13 C 0.000070 -0.002145 0.000000 0.000276 -0.004855 0.340260 14 C 0.000000 -0.060195 0.000000 0.000006 0.000125 -0.067686 15 C 0.000000 -0.004185 0.000000 0.000000 0.000000 0.004910 16 C 0.000000 0.420460 0.000000 0.000001 -0.000009 -0.007069 17 C 0.000000 -0.103014 0.000000 0.000000 0.000000 -0.000076 18 C 0.000000 0.433121 0.000000 0.000000 0.000000 -0.000044 19 C 0.000000 0.000000 0.917331 0.000000 0.000000 0.000000 20 C 0.000000 -0.064056 0.000012 0.000000 0.000000 0.000023 21 C 0.000000 0.004228 -0.000092 0.000000 0.000000 0.000000 22 C 0.000000 -0.000122 0.000159 0.000000 0.000000 0.000000 23 C 0.000000 -0.000008 -0.096858 0.000000 0.000000 0.000000 24 C 0.000000 0.000611 0.000164 0.000000 0.000000 0.000000 25 C 0.000000 -0.005061 -0.000092 0.000000 0.000000 -0.000004 26 C -0.000347 -0.000004 0.000000 -0.000044 0.003935 -0.070962 27 C -0.000294 -0.000001 0.000000 0.000136 0.002511 0.000108 28 C -0.000040 0.000000 0.000000 0.000005 0.000065 0.000013 29 C -0.000003 0.000000 0.000000 0.000000 -0.000092 0.000002 30 C 0.000008 0.000000 0.000000 -0.000001 -0.000576 -0.000068 31 C 0.000063 0.000005 0.000000 0.000000 -0.000341 -0.000169 32 H -0.038944 0.000000 0.000000 0.405195 0.005690 -0.000120 33 H -0.026637 0.000000 0.000000 0.005123 0.391629 0.002203 34 H 0.000003 0.053395 0.000000 0.000014 0.000029 -0.001814 35 H 0.000000 0.003820 0.000000 0.000000 -0.000003 -0.001500 36 H 0.000000 0.003620 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000035 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000001 0.000512 0.000000 0.000000 0.000000 39 H 0.000000 -0.000001 0.000507 0.000000 0.000000 0.000000 40 H 0.000000 0.008940 0.000000 0.000000 0.000000 0.000005 41 H 0.000005 0.000003 0.000000 0.000046 -0.000044 0.000426 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000005 44 H 0.000103 0.000188 0.000000 -0.000208 -0.000855 0.374756 45 H -0.000201 0.002744 0.000000 0.000031 0.003796 0.382865 46 H 0.000000 0.003954 0.000000 0.000000 0.000000 0.000383 47 H 0.000000 -0.000218 0.000000 0.000000 0.000000 -0.000063 48 H 0.000000 0.000094 0.000000 0.000000 0.000001 0.000039 13 14 15 16 17 18 1 S 0.001300 -0.053128 0.000369 0.325662 0.312151 -0.077472 2 F 0.002324 -0.007444 -0.000121 0.000282 0.000000 0.000000 3 F -0.000031 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.232523 -0.045033 -0.004675 -0.009025 -0.000042 0.000428 5 N -0.052831 0.003656 -0.000088 0.000049 0.000000 0.000000 6 N -0.002140 0.000005 0.000000 -0.000031 0.000001 -0.000003 7 N 0.000070 0.000000 0.000000 0.000000 0.000000 0.000000 8 N -0.002145 -0.060195 -0.004185 0.420460 -0.103014 0.433121 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000276 0.000006 0.000000 0.000001 0.000000 0.000000 11 C -0.004855 0.000125 0.000000 -0.000009 0.000000 0.000000 12 C 0.340260 -0.067686 0.004910 -0.007069 -0.000076 -0.000044 13 C 4.886337 0.338589 -0.043428 -0.032229 -0.000052 0.000318 14 C 0.338589 5.164782 0.348304 0.317791 0.002729 0.004238 15 C -0.043428 0.348304 4.988796 -0.057016 -0.000032 0.000076 16 C -0.032229 0.317791 -0.057016 5.120747 -0.063391 -0.069106 17 C -0.000052 0.002729 -0.000032 -0.063391 5.406936 0.535841 18 C 0.000318 0.004238 0.000076 -0.069106 0.535841 4.659606 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 20 C -0.000025 -0.000098 0.000006 0.011916 -0.071524 0.351154 21 C 0.000000 0.000003 0.000000 -0.000065 -0.015615 -0.046622 22 C 0.000000 0.000000 0.000000 0.000002 0.000212 0.006193 23 C 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000382 24 C 0.000000 0.000000 0.000000 -0.000015 -0.000183 0.006357 25 C 0.000007 -0.000025 -0.000003 -0.000082 0.009491 -0.042743 26 C 0.296982 -0.050183 -0.009616 0.006008 0.000001 0.000007 27 C -0.035199 0.000860 0.000947 -0.000105 0.000000 0.000000 28 C 0.004445 -0.000024 0.000007 0.000001 0.000000 0.000000 29 C -0.000184 0.000019 0.000012 0.000000 0.000000 0.000000 30 C 0.006020 -0.000125 -0.000118 -0.000001 0.000000 0.000000 31 C -0.055193 -0.003513 -0.002122 0.000131 0.000000 0.000000 32 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000286 0.000007 0.000000 0.000000 0.000000 0.000000 34 H -0.029177 -0.007321 0.000399 -0.006572 0.000443 0.000522 35 H -0.027756 0.375425 -0.031567 -0.034735 0.000027 0.000016 36 H 0.000001 -0.000036 0.000000 0.001957 0.369058 -0.006417 37 H 0.000000 0.000000 0.000000 -0.000004 0.004248 -0.008312 38 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000146 39 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000139 40 H -0.000024 -0.000005 0.000001 -0.000109 0.000333 -0.009559 41 H -0.012231 0.000397 0.000049 -0.000008 0.000000 0.000000 42 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.000109 0.000000 0.000001 0.000000 0.000000 0.000000 44 H -0.031487 0.000931 -0.000104 0.000343 0.000000 -0.000012 45 H -0.032917 -0.008806 0.000016 0.005020 -0.000069 0.000665 46 H -0.006392 -0.034627 0.389368 -0.007984 -0.000006 0.000035 47 H 0.004408 -0.030657 0.388804 -0.003351 -0.000090 -0.000023 48 H -0.008616 -0.029837 0.387008 0.005378 0.000001 0.000000 19 20 21 22 23 24 1 S 0.000000 0.003368 0.000202 0.000001 -0.000001 0.000015 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000096 0.000000 0.000000 0.000000 -0.000001 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 N 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.064056 0.004228 -0.000122 -0.000008 0.000611 9 N 0.917331 0.000012 -0.000092 0.000159 -0.096858 0.000164 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000023 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 -0.000025 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.000098 0.000003 0.000000 0.000000 0.000000 15 C 0.000000 0.000006 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.011916 -0.000065 0.000002 0.000001 -0.000015 17 C 0.000000 -0.071524 -0.015615 0.000212 -0.000001 -0.000183 18 C -0.000006 0.351154 -0.046622 0.006193 0.000382 0.006357 19 C 4.647068 0.000897 0.004838 -0.038599 0.242139 -0.038689 20 C 0.000897 4.793194 0.547092 -0.031301 -0.020558 -0.032428 21 C 0.004838 0.547092 4.937439 0.511102 -0.041769 -0.046839 22 C -0.038599 -0.031301 0.511102 4.849540 0.539326 -0.028947 23 C 0.242139 -0.020558 -0.041769 0.539326 4.907029 0.537068 24 C -0.038689 -0.032428 -0.046839 -0.028947 0.537068 4.865324 25 C 0.004592 0.511028 -0.055290 -0.045104 -0.040880 0.499298 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 -0.000902 -0.000008 0.000000 0.000000 0.000029 35 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.004648 0.002304 0.000058 0.000000 0.000001 37 H -0.000181 -0.034469 0.377398 -0.028537 0.003008 0.000475 38 H -0.004123 0.002295 -0.025084 0.381715 -0.037735 0.003345 39 H -0.004195 0.002357 0.000424 0.003383 -0.038216 0.382406 40 H -0.000173 -0.036406 0.003970 0.000447 0.003136 -0.031379 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 -0.000034 -0.000001 0.000000 0.000000 0.000000 46 H 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 S 0.000046 -0.000191 0.000003 0.000000 0.000000 0.000000 2 F 0.000000 -0.061477 0.002744 -0.000075 0.002880 -0.042764 3 F 0.000000 0.003480 -0.036951 0.282706 -0.042105 0.003195 4 O -0.000116 -0.052699 -0.006577 0.000843 -0.000005 -0.000056 5 N 0.000000 -0.003961 0.000587 -0.000024 0.000019 0.000004 6 N 0.000002 -0.000004 0.000048 0.000002 0.000000 0.000001 7 N 0.000000 -0.000347 -0.000294 -0.000040 -0.000003 0.000008 8 N -0.005061 -0.000004 -0.000001 0.000000 0.000000 0.000000 9 N -0.000092 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000044 0.000136 0.000005 0.000000 -0.000001 11 C 0.000000 0.003935 0.002511 0.000065 -0.000092 -0.000576 12 C -0.000004 -0.070962 0.000108 0.000013 0.000002 -0.000068 13 C 0.000007 0.296982 -0.035199 0.004445 -0.000184 0.006020 14 C -0.000025 -0.050183 0.000860 -0.000024 0.000019 -0.000125 15 C -0.000003 -0.009616 0.000947 0.000007 0.000012 -0.000118 16 C -0.000082 0.006008 -0.000105 0.000001 0.000000 -0.000001 17 C 0.009491 0.000001 0.000000 0.000000 0.000000 0.000000 18 C -0.042743 0.000007 0.000000 0.000000 0.000000 0.000000 19 C 0.004592 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.511028 0.000000 0.000000 0.000000 0.000000 0.000000 21 C -0.055290 0.000000 0.000000 0.000000 0.000000 0.000000 22 C -0.045104 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.040880 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.499298 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.952871 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 5.224938 0.442145 -0.015269 -0.020623 -0.071230 27 C 0.000000 0.442145 5.118461 0.474024 -0.081243 -0.033257 28 C 0.000000 -0.015269 0.474024 4.495605 0.511217 -0.017886 29 C 0.000000 -0.020623 -0.081243 0.511217 5.052102 0.443090 30 C 0.000000 -0.071230 -0.033257 -0.017886 0.443090 5.024709 31 C 0.000000 0.440805 -0.034996 -0.036864 -0.032300 0.526122 32 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 33 H 0.000000 -0.000119 -0.000618 -0.000043 0.000205 0.001326 34 H 0.000490 0.006105 0.000126 -0.000007 0.000000 0.000003 35 H 0.000000 -0.009487 -0.000231 0.000010 -0.000018 0.000296 36 H -0.000132 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.003918 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000465 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.025461 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.380790 -0.000001 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 -0.029373 0.372230 -0.032024 0.005069 -0.000224 42 H 0.000000 -0.000015 0.004833 -0.029728 0.375871 -0.027936 43 H 0.000000 0.004781 0.000226 0.002435 -0.025869 0.371289 44 H 0.000000 -0.008299 -0.000139 0.000007 -0.000012 0.000222 45 H -0.000001 0.005154 -0.000077 0.000001 0.000000 0.000000 46 H -0.000008 -0.001804 0.000453 0.000001 0.000000 0.000004 47 H 0.000000 0.000034 0.000016 0.000001 0.000000 0.000000 48 H 0.000000 0.007818 0.000074 -0.000082 -0.000016 -0.000056 31 32 33 34 35 36 1 S -0.000021 0.000000 0.000000 0.000940 -0.002100 -0.026601 2 F 0.281885 0.000000 0.000036 0.000001 0.015653 0.000000 3 F 0.000106 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.002800 0.000003 0.000018 0.288889 0.003232 0.000000 5 N -0.001221 0.004852 -0.041328 -0.000495 0.000011 0.000000 6 N -0.000013 -0.045161 0.002849 0.001883 -0.000002 0.000000 7 N 0.000063 -0.038944 -0.026637 0.000003 0.000000 0.000000 8 N 0.000005 0.000000 0.000000 0.053395 0.003820 0.003620 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.405195 0.005123 0.000014 0.000000 0.000000 11 C -0.000341 0.005690 0.391629 0.000029 -0.000003 0.000000 12 C -0.000169 -0.000120 0.002203 -0.001814 -0.001500 0.000000 13 C -0.055193 0.000002 -0.000286 -0.029177 -0.027756 0.000001 14 C -0.003513 0.000000 0.000007 -0.007321 0.375425 -0.000036 15 C -0.002122 0.000000 0.000000 0.000399 -0.031567 0.000000 16 C 0.000131 0.000000 0.000000 -0.006572 -0.034735 0.001957 17 C 0.000000 0.000000 0.000000 0.000443 0.000027 0.369058 18 C 0.000000 0.000000 0.000000 0.000522 0.000016 -0.006417 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 -0.000902 0.000003 -0.004648 21 C 0.000000 0.000000 0.000000 -0.000008 0.000000 0.002304 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000058 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000029 0.000000 0.000001 25 C 0.000000 0.000000 0.000000 0.000490 0.000000 -0.000132 26 C 0.440805 0.000000 -0.000119 0.006105 -0.009487 0.000000 27 C -0.034996 0.000001 -0.000618 0.000126 -0.000231 0.000000 28 C -0.036864 0.000000 -0.000043 -0.000007 0.000010 0.000000 29 C -0.032300 0.000000 0.000205 0.000000 -0.000018 0.000000 30 C 0.526122 0.000000 0.001326 0.000003 0.000296 0.000000 31 C 4.603817 0.000000 0.002351 -0.000113 0.001779 0.000000 32 H 0.000000 0.504033 -0.000093 0.000000 0.000000 0.000000 33 H 0.002351 -0.000093 0.475900 -0.000002 -0.000002 0.000000 34 H -0.000113 0.000000 -0.000002 0.337522 0.000017 -0.000003 35 H 0.001779 0.000000 -0.000002 0.000017 0.547657 -0.000002 36 H 0.000000 0.000000 0.000000 -0.000003 -0.000002 0.450626 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001614 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 39 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.001199 0.000000 -0.000004 41 H 0.004107 0.000000 0.000002 -0.000236 -0.000021 0.000000 42 H 0.002939 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.027653 0.000000 0.000020 0.000000 0.000003 0.000000 44 H 0.000471 0.000004 0.000635 0.000057 0.000723 0.000000 45 H 0.000101 -0.000013 -0.000077 0.002334 0.000125 -0.000002 46 H 0.000050 0.000000 0.000000 0.000078 0.004463 0.000000 47 H 0.000065 0.000000 0.000000 -0.000047 -0.003059 0.000000 48 H 0.001168 0.000000 0.000000 -0.000025 -0.003247 0.000000 37 38 39 40 41 42 1 S -0.000031 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 -0.000843 -0.001058 4 O 0.000000 0.000000 0.000000 0.000096 0.015392 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 0.008940 0.000003 0.000000 9 N 0.000000 0.000512 0.000507 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000046 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 -0.000044 0.000000 12 C 0.000000 0.000000 0.000000 0.000005 0.000426 0.000000 13 C 0.000000 0.000000 0.000000 -0.000024 -0.012231 0.000005 14 C 0.000000 0.000000 0.000000 -0.000005 0.000397 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 0.000049 0.000000 16 C -0.000004 0.000000 0.000000 -0.000109 -0.000008 0.000000 17 C 0.004248 0.000002 0.000001 0.000333 0.000000 0.000000 18 C -0.008312 -0.000146 -0.000139 -0.009559 0.000000 0.000000 19 C -0.000181 -0.004123 -0.004195 -0.000173 0.000000 0.000000 20 C -0.034469 0.002295 0.002357 -0.036406 0.000000 0.000000 21 C 0.377398 -0.025084 0.000424 0.003970 0.000000 0.000000 22 C -0.028537 0.381715 0.003383 0.000447 0.000000 0.000000 23 C 0.003008 -0.037735 -0.038216 0.003136 0.000000 0.000000 24 C 0.000475 0.003345 0.382406 -0.031379 0.000000 0.000000 25 C 0.003918 0.000465 -0.025461 0.380790 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.029373 -0.000015 27 C 0.000000 0.000000 0.000000 0.000000 0.372230 0.004833 28 C 0.000000 0.000000 0.000000 0.000000 -0.032024 -0.029728 29 C 0.000000 0.000000 0.000000 0.000000 0.005069 0.375871 30 C 0.000000 0.000000 0.000000 0.000000 -0.000224 -0.027936 31 C 0.000000 0.000000 0.000000 0.000000 0.004107 0.002939 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 0.001199 -0.000236 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000021 0.000000 36 H 0.001614 -0.000001 0.000000 -0.000004 0.000000 0.000000 37 H 0.523679 -0.003647 0.000013 -0.000117 0.000000 0.000000 38 H -0.003647 0.505572 -0.000113 0.000013 0.000000 0.000000 39 H 0.000013 -0.000113 0.506439 -0.003630 0.000000 0.000000 40 H -0.000117 0.000013 -0.003630 0.517180 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.501822 -0.000104 42 H 0.000000 0.000000 0.000000 0.000000 -0.000104 0.505326 43 H 0.000000 0.000000 0.000000 0.000000 0.000008 -0.004205 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 -0.000941 0.000113 0.002384 -0.000207 2 F -0.000104 0.013136 0.000128 -0.000005 -0.000002 0.000061 3 F -0.000015 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003147 -0.002158 0.010851 0.000157 0.000012 5 N 0.000000 -0.032844 -0.032653 -0.000001 0.000001 0.000000 6 N 0.000000 0.002685 0.004556 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 0.002744 0.003954 -0.000218 0.000094 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000208 0.000031 0.000000 0.000000 0.000000 11 C -0.000004 -0.000855 0.003796 0.000000 0.000000 0.000001 12 C 0.000005 0.374756 0.382865 0.000383 -0.000063 0.000039 13 C -0.000109 -0.031487 -0.032917 -0.006392 0.004408 -0.008616 14 C 0.000000 0.000931 -0.008806 -0.034627 -0.030657 -0.029837 15 C 0.000001 -0.000104 0.000016 0.389368 0.388804 0.387008 16 C 0.000000 0.000343 0.005020 -0.007984 -0.003351 0.005378 17 C 0.000000 0.000000 -0.000069 -0.000006 -0.000090 0.000001 18 C 0.000000 -0.000012 0.000665 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 0.004781 -0.008299 0.005154 -0.001804 0.000034 0.007818 27 C 0.000226 -0.000139 -0.000077 0.000453 0.000016 0.000074 28 C 0.002435 0.000007 0.000001 0.000001 0.000001 -0.000082 29 C -0.025869 -0.000012 0.000000 0.000000 0.000000 -0.000016 30 C 0.371289 0.000222 0.000000 0.000004 0.000000 -0.000056 31 C -0.027653 0.000471 0.000101 0.000050 0.000065 0.001168 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 0.002334 0.000078 -0.000047 -0.000025 35 H 0.000003 0.000723 0.000125 0.004463 -0.003059 -0.003247 36 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000059 0.000000 0.000000 41 H 0.000008 -0.000023 -0.000015 0.000043 0.000002 -0.000006 42 H -0.004205 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.502458 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.520245 -0.019238 -0.000012 -0.000001 -0.000006 45 H 0.000000 -0.019238 0.515944 -0.000008 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000008 0.547144 -0.025809 -0.024816 47 H 0.000000 -0.000001 -0.000002 -0.025809 0.548555 -0.025139 48 H -0.000001 -0.000006 -0.000002 -0.024816 -0.025139 0.546876 Mulliken charges: 1 1 S 0.315883 2 F -0.304562 3 F -0.310397 4 O -0.603217 5 N -0.274737 6 N -0.294818 7 N -0.521473 8 N -0.523485 9 N -0.517275 10 C 0.178820 11 C 0.264618 12 C -0.100196 13 C 0.263441 14 C -0.159123 15 C -0.355997 16 C 0.075158 17 C -0.387379 18 C 0.261644 19 C 0.269102 20 C 0.073014 21 C -0.157614 22 C -0.119527 23 C 0.043937 24 C -0.116612 25 C -0.147996 26 C -0.036487 27 C -0.190844 28 C 0.360679 29 C -0.188013 30 C -0.181986 31 C 0.325754 32 H 0.164550 33 H 0.186900 34 H 0.352242 35 H 0.160470 36 H 0.208606 37 H 0.160911 38 H 0.176928 39 H 0.176225 40 H 0.165215 41 H 0.175595 42 H 0.174089 43 H 0.176734 44 H 0.175450 45 H 0.173739 46 H 0.144479 47 H 0.144035 48 H 0.143523 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.315883 2 F -0.304562 3 F -0.310397 4 O -0.250975 5 N -0.274737 6 N -0.294818 7 N -0.521473 8 N -0.523485 9 N -0.517275 10 C 0.343370 11 C 0.451518 12 C 0.248993 13 C 0.263441 14 C 0.001347 15 C 0.076040 16 C 0.075158 17 C -0.178773 18 C 0.261644 19 C 0.269102 20 C 0.073014 21 C 0.003297 22 C 0.057401 23 C 0.043937 24 C 0.059613 25 C 0.017219 26 C -0.036487 27 C -0.015249 28 C 0.360679 29 C -0.013925 30 C -0.005252 31 C 0.325754 Electronic spatial extent (au): = 99851.1645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3953 Y= 0.6021 Z= -2.8338 Tot= 11.7578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.9140 YY= -193.3989 ZZ= -225.9157 XY= -93.6139 XZ= -85.8260 YZ= -5.6539 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1622 YY= 12.6773 ZZ= -19.8395 XY= -93.6139 XZ= -85.8260 YZ= -5.6539 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.9837 YYY= -5025.3157 ZZZ= -3803.7524 XYY= -968.7161 XXY= -1659.0112 XXZ= -1198.1116 XZZ= -955.8073 YZZ= -1519.4924 YYZ= -1180.0430 XYZ= -539.8636 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4079.9803 YYYY= -92058.0534 ZZZZ= -57422.9306 XXXY= -2153.5281 XXXZ= -2749.1262 YYYX= -11309.7378 YYYZ= -26712.5047 ZZZX= -11909.9305 ZZZY= -23383.7654 XXYY= -15922.7712 XXZZ= -10747.2105 YYZZ= -21225.6932 XXYZ= -8345.7301 YYXZ= -4771.4650 ZZXY= -5210.5265 N-N= 3.126433401343D+03 E-N=-1.045347279700D+04 KE= 1.781642447295D+03 A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g09_D01/g09/l9999.exe at Tue Dec 26 03:36:07 2023. Job cpu time: 5 days 1 hours 3 minutes 29.1 seconds. File lengths (MBytes): RWF= 390 Int= 0 D2E= 0 Chk= 27 Scr= 1